data_publication_text
_publ_contact_author_name        'Xing LU'
_publ_contact_author_address  
;School of Materials Science and Egineering
Huazhong University of Science and Technology
1037 Luoyu Road,Wuhan 430074,China
;
_publ_contact_author_email       lux@hust.edu.cn
_publ_contact_author_phone       +86-27-87557904
_publ_contact_author_fax         +86-27-87557904

data_C78-I

_vrf_PLAT029_C78-I
;
PROBLEM:  _diffrn_measured_fraction_theta_full value Low . 0.818 Why? 
RESPONSE: Our data were obtained at Shanghai Synchrotron Radiation Facility 
(SSRF), where the measurement method is psi scans, which may cause some 
angular diffraction points to be lost.
;
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
'C78 C36 H44 N4 Ni C6 H6 2(C3 H3)' 
_chemical_formula_sum
 'C126 H56 N4 Ni' 
_chemical_formula_weight          1684.45

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0032   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0032
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1203   0.1179
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni'  'Ni'   0.3453   1.0604
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I'  'I'  -0.4868   1.7423
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            12
_space_group_name_H-M_alt         'C 2/m'
_space_group_name_Hall            '-C 2y'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
 
_cell_length_a                    25.450(7)
_cell_length_b                    15.021(5)
_cell_length_c                    19.704(7)
_cell_angle_alpha                 90
_cell_angle_beta                  92.312(11)
_cell_angle_gamma                 90
_cell_volume                      7526(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     512
_cell_measurement_theta_min      5.777
_cell_measurement_theta_max       45.118
 
_exptl_crystal_description        block	
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.487          
_exptl_crystal_F_000              4044
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.080
_exptl_crystal_size_mid           0.060
_exptl_crystal_size_min           0.060
_exptl_absorpt_coefficient_mu     0.299
_shelx_estimated_absorpt_T_min    0.979
_shelx_estimated_absorpt_T_max    0.982
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min    0.5231
_exptl_absorpt_correction_T_max   0.7453
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.68889
_diffrn_radiation_type            synchrotron
_diffrn_source                    'SSRF, Beamline BL17B'
_diffrn_measurement_device_type    'CCD MX300-HE'
_diffrn_measurement_method        'psi scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             37758
_diffrn_reflns_av_unetI/netI      0.0397
_diffrn_reflns_av_R_equivalents   0.0587
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          1.809
_diffrn_reflns_theta_max          26.089
_diffrn_reflns_theta_full         24.414
_diffrn_measured_fraction_theta_max   0.706
_diffrn_measured_fraction_theta_full  0.818
_diffrn_reflns_Laue_measured_fraction_max    0.706
_diffrn_reflns_Laue_measured_fraction_full   0.818
_diffrn_reflns_point_group_measured_fraction_max   0.706
_diffrn_reflns_point_group_measured_fraction_full  0.818
_reflns_number_total              6015
_reflns_number_gt                 5045
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1811P)²+4.6697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6015
_refine_ls_number_parameters      944
_refine_ls_number_restraints      5109
_refine_ls_R_factor_all           0.0841
_refine_ls_R_factor_gt            0.0760
_refine_ls_wR_factor_ref          0.2482
_refine_ls_wR_factor_gt           0.2301
_refine_ls_goodness_of_fit_ref    1.105
_refine_ls_restrained_S_all       1.743
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C15 C 0.8168(10) 0.3372(18) 0.6730(10) 0.213(7) Uani 0.5 1 d D U P A 1
C19 C 0.7753(9) 0.2754(15) 0.6917(11) 0.164(6) Uani 0.5 1 d D U P A 1
C14 C 0.7313(10) 0.255(2) 0.6558(12) 0.195(8) Uani 0.5 1 d D U P A 1
C6 C 0.6012(9) 0.4105(13) 0.5398(12) 0.215(9) Uani 0.5 1 d D U P A 1
C5 C 0.8709(10) 0.4492(10) 0.7334(12) 0.237(9) Uani 0.5 1 d D U P A 1
C4 C 0.8314(7) 0.4651(15) 0.8449(12) 0.228(9) Uani 0.5 1 d D U P A 1
C1 C 0.8431(7) 0.3637(12) 0.7366(12) 0.165(7) Uani 0.5 1 d D U P A 1
C2 C 0.7887(10) 0.6162(16) 0.8475(14) 0.263(11) Uani 0.5 1 d D U P A 1
C3 C 0.8237(8) 0.6515(15) 0.8032(11) 0.252(11) Uani 0.5 1 d D U P A 1
C17 C 0.7982(9) 0.5323(12) 0.8736(9) 0.224(10) Uani 0.5 1 d D U P A 1
C25 C 0.6005(8) 0.5000 0.5102(8) 0.234(8) Uani 1 2 d DS TU P A 1
C28 C 0.8528(9) 0.5865(11) 0.6975(11) 0.245(10) Uani 0.5 1 d D U P A 1
C7 C 0.7943(9) 0.7086(17) 0.7607(12) 0.238(11) Uani 0.5 1 d D U P A 1
C8 C 0.8001(10) 0.701(2) 0.6912(11) 0.249(11) Uani 0.5 1 d D U P A 1
C9 C 0.8338(9) 0.6446(18) 0.6565(12) 0.251(10) Uani 0.5 1 d D U P A 1
C10 C 0.8636(7) 0.5000 0.6731(12) 0.232(8) Uani 1 2 d DS TU P A 1
C11 C 0.8396(9) 0.4669(15) 0.6110(13) 0.217(7) Uani 0.5 1 d D U P A 1
C12 C 0.8152(12) 0.3834(19) 0.6083(14) 0.217(7) Uani 0.5 1 d D U P A 1
C13 C 0.6578(10) 0.6600(17) 0.8188(11) 0.259(10) Uani 0.5 1 d D U P A 1
C16 C 0.6968(11) 0.622(2) 0.8588(18) 0.254(10) Uani 0.5 1 d D U P A 1
C18 C 0.7436(9) 0.6650(15) 0.8451(12) 0.249(10) Uani 0.5 1 d D U P A 1
C20 C 0.7050(10) 0.7447(14) 0.7417(12) 0.229(10) Uani 0.5 1 d D U P A 1
C21 C 0.6577(9) 0.7257(15) 0.7731(14) 0.264(11) Uani 0.5 1 d D U P A 1
C22 C 0.7456(9) 0.7205(18) 0.7885(13) 0.235(11) Uani 0.5 1 d D U P A 1
C23 C 0.6997(12) 0.5358(19) 0.8895(14) 0.242(11) Uani 0.5 1 d D U P A 1
C24 C 0.7487(10) 0.5000 0.8932(7) 0.213(6) Uani 1 2 d DS TU P A 1
C26 C 0.6119(11) 0.6215(16) 0.8126(13) 0.279(11) Uani 0.5 1 d D U P A 1
C27 C 0.6252(10) 0.5375(15) 0.8317(11) 0.214(9) Uani 0.5 1 d D U P A 1
C29 C 0.6726(11) 0.5000 0.8703(10) 0.211(7) Uani 1 2 d S TU P A 1
C30 C 0.5934(9) 0.6421(16) 0.7504(12) 0.281(10) Uani 0.5 1 d D U P A 1
C31 C 0.5601(14) 0.5868(14) 0.7159(13) 0.287(9) Uani 0.5 1 d D U P A 1
C32 C 0.5587(9) 0.6185(15) 0.6471(10) 0.231(9) Uani 0.5 1 d D U P A 1
C33 C 0.6234(12) 0.728(3) 0.6547(13) 0.288(11) Uani 0.5 1 d D U P A 1
C34 C 0.6190(14) 0.7137(19) 0.7262(14) 0.266(11) Uani 0.5 1 d D U P A 1
C35 C 0.5842(11) 0.6867(15) 0.6123(12) 0.295(11) Uani 0.5 1 d D U P A 1
C36 C 0.6692(10) 0.740(3) 0.6163(14) 0.293(11) Uani 0.5 1 d D U P A 1
C37 C 0.7686(7) 0.2789(13) 0.7659(10) 0.146(6) Uani 0.5 1 d D U P A 1
C38 C 0.7094(11) 0.744(3) 0.6698(12) 0.241(11) Uani 0.5 1 d D U P A 1
C39 C 0.6788(11) 0.245(2) 0.6873(12) 0.202(8) Uani 0.5 1 d D U P A 1
C40 C 0.6663(8) 0.4012(15) 0.8518(10) 0.162(7) Uani 0.5 1 d D U P A 1
C41 C 0.7129(7) 0.3428(12) 0.8484(9) 0.166(7) Uani 0.5 1 d D U P A 1
C42 C 0.7517(7) 0.4001(10) 0.8757(7) 0.156(6) Uani 0.5 1 d D U P A 1
C43 C 0.8039(8) 0.3805(15) 0.8529(13) 0.230(9) Uani 0.5 1 d D U P A 1
C44 C 0.8067(8) 0.3430(16) 0.7912(10) 0.214(9) Uani 0.5 1 d D U P A 1
C45 C 0.6710(9) 0.2759(16) 0.7464(13) 0.221(9) Uani 0.5 1 d D U P A 1
C46 C 0.7151(7) 0.2812(12) 0.7937(10) 0.149(6) Uani 0.5 1 d D U P A 1
C47 C 0.6251(9) 0.3892(17) 0.8067(13) 0.232(9) Uani 0.5 1 d D U P A 1
C48 C 0.5738(12) 0.3639(16) 0.7151(11) 0.247(9) Uani 0.5 1 d D U P A 1
C49 C 0.6202(9) 0.3241(19) 0.7536(16) 0.226(9) Uani 0.5 1 d D U P A 1
C50 C 0.5651(8) 0.5000 0.7445(11) 0.297(8) Uani 1 2 d DS TU P A 1
C51 C 0.5928(7) 0.4657(14) 0.7980(11) 0.199(8) Uani 0.5 1 d D U P A 1
C52 C 0.5461(7) 0.4447(12) 0.7007(10) 0.209(8) Uani 0.5 1 d D U P A 1
C53 C 0.5693(8) 0.3903(14) 0.5989(9) 0.202(8) Uani 0.5 1 d D U P A 1
C54 C 0.5900(8) 0.3331(12) 0.6533(10) 0.194(8) Uani 0.5 1 d D U P A 1
C55 C 0.6366(9) 0.282(2) 0.6371(14) 0.235(9) Uani 0.5 1 d D U P A 1
C56 C 0.5764(8) 0.5660(13) 0.5422(11) 0.257(10) Uani 0.5 1 d D U P A 1
C57 C 0.5457(8) 0.5500(13) 0.5984(11) 0.249(10) Uani 0.5 1 d D U P A 1
C58 C 0.5481(8) 0.4668(12) 0.6314(11) 0.241(9) Uani 0.5 1 d D U P A 1
C61 C 0.5994(9) 0.6515(14) 0.5493(10) 0.249(10) Uani 0.5 1 d D U P A 1
C62 C 0.6532(10) 0.5000 0.4868(6) 0.225(7) Uani 1 2 d DS TU P A 1
C63 C 0.7723(9) 0.6825(16) 0.5856(11) 0.259(11) Uani 0.5 1 d D U P A 1
C64 C 0.7223(8) 0.5852(15) 0.5091(11) 0.254(11) Uani 0.5 1 d DG U P A 1
C65 C 0.7305(7) 0.6622(17) 0.5500(11) 0.264(11) Uani 0.5 1 d DG U P A 1
C76 C 0.6819(9) 0.7083(13) 0.5526(10) 0.298(11) Uani 0.5 1 d DG U P A 1
C60 C 0.6437(7) 0.6598(13) 0.5133(9) 0.269(11) Uani 0.5 1 d DG U P A 1
C59 C 0.6686(9) 0.5837(12) 0.4865(9) 0.263(10) Uani 0.5 1 d DG U P A 1
C66 C 0.6628(8) 0.3008(19) 0.5733(11) 0.240(9) Uani 0.5 1 d D U P A 1
C67 C 0.7210(8) 0.2890(15) 0.5851(10) 0.178(7) Uani 0.5 1 d D U P A 1
C68 C 0.7606(10) 0.3517(17) 0.5638(14) 0.201(8) Uani 0.5 1 d D U P A 1
C69 C 0.6517(9) 0.3746(17) 0.5305(12) 0.246(9) Uani 0.5 1 d D U P A 1
C70 C 0.6933(11) 0.430(2) 0.4986(11) 0.219(9) Uani 0.5 1 d D U P A 1
C71 C 0.7480(11) 0.4156(19) 0.5122(12) 0.202(8) Uani 0.5 1 d D U P A 1
C72 C 0.7614(10) 0.5182(18) 0.5167(9) 0.225(9) Uani 0.5 1 d D U P A 1
C73 C 0.8068(8) 0.5363(15) 0.5579(11) 0.206(9) Uani 0.5 1 d D U P A 1
C74 C 0.8125(10) 0.6196(17) 0.5924(12) 0.235(10) Uani 0.5 1 d D U P A 1
C75 C 0.7599(10) 0.724(2) 0.6454(12) 0.237(11) Uani 0.5 1 d D U P A 1
C77 C 0.8595(7) 0.5000 0.7907(10) 0.241(8) Uani 1 2 d DS TU P A 1
C78 C 0.8514(8) 0.5891(9) 0.7692(11) 0.235(10) Uani 0.5 1 d D U P A 1
Ni1D Ni 0.52175(2) 0.5000 0.91570(2) 0.0413(3) Uani 1 2 d S T P B 7
C1D C 0.4127(2) 0.3543(3) 0.6552(2) 0.0903(13) Uani 1 1 d . U . B 7
H1DA H 0.3912 0.3185 0.6231 0.135 Uiso 1 1 calc R U . B 7
H1DB H 0.4400 0.3167 0.6768 0.135 Uiso 1 1 calc R U . B 7
H1DC H 0.4293 0.4030 0.6308 0.135 Uiso 1 1 calc R U . B 7
N2D N 0.52284(8) 0.37024(18) 0.91424(11) 0.0444(6) Uani 1 1 d . . . B 7
C2D C 0.37840(15) 0.3922(3) 0.70879(19) 0.0688(10) Uani 1 1 d . U . B 7
H2DA H 0.3639 0.3428 0.7355 0.083 Uiso 1 1 calc R U . B 7
H2DB H 0.3485 0.4244 0.6864 0.083 Uiso 1 1 calc R U . B 7
N3D N 0.46731(14) 0.5000 0.84225(18) 0.0462(8) Uani 1 2 d S T P B 7
C4D C 0.44463(13) 0.4275(2) 0.80994(15) 0.0481(7) Uani 1 1 d . U . B 7
C5D C 0.45595(13) 0.3412(2) 0.82529(16) 0.0528(8) Uani 1 1 d . U . B 7
H5D H 0.4368 0.2965 0.8008 0.063 Uiso 1 1 calc R U . B 7
C6D C 0.49292(13) 0.3135(2) 0.87334(16) 0.0502(7) Uani 1 1 d . U . B 7
C7D C 0.50644(14) 0.2218(2) 0.88646(19) 0.0593(8) Uani 1 1 d . U . B 7
C8D C 0.48301(19) 0.1447(2) 0.8472(3) 0.0817(13) Uani 1 1 d . U . B 7
H8DA H 0.4445 0.1531 0.8419 0.098 Uiso 1 1 calc R U . B 7
H8DB H 0.4895 0.0892 0.8733 0.098 Uiso 1 1 calc R U . B 7
C9D C 0.5057(3) 0.1345(4) 0.7768(3) 0.1148(19) Uani 1 1 d . U . B 7
H9DA H 0.4932 0.0786 0.7561 0.172 Uiso 1 1 calc R U . B 7
H9DB H 0.5442 0.1337 0.7812 0.172 Uiso 1 1 calc R U . B 7
H9DC H 0.4942 0.1846 0.7480 0.172 Uiso 1 1 calc R U . B 7
C10D C 0.54395(14) 0.2219(2) 0.93669(19) 0.0582(8) Uani 1 1 d . U . B 7
C11D C 0.57368(17) 0.1443(2) 0.9683(3) 0.0775(12) Uani 1 1 d . U . B 7
H11A H 0.5769 0.1531 1.0181 0.093 Uiso 1 1 calc R U . B 7
H11B H 0.5532 0.0890 0.9597 0.093 Uiso 1 1 calc R U . B 7
C12D C 0.6276(2) 0.1328(3) 0.9414(4) 0.1101(18) Uani 1 1 d . U . B 7
H12A H 0.6442 0.0798 0.9617 0.165 Uiso 1 1 calc R U . B 7
H12B H 0.6490 0.1853 0.9529 0.165 Uiso 1 1 calc R U . B 7
H12C H 0.6248 0.1259 0.8919 0.165 Uiso 1 1 calc R U . B 7
C13D C 0.55400(13) 0.3140(2) 0.95354(16) 0.0509(7) Uani 1 1 d . U . B 7
C14D C 0.59087(12) 0.3412(2) 1.00191(17) 0.0518(8) Uani 1 1 d . U . B 7
H14D H 0.6097 0.2964 1.0267 0.062 Uiso 1 1 calc R U . B 7
C15D C 0.60239(13) 0.4271(2) 1.01682(16) 0.0484(7) Uani 1 1 d . U . B 7
C16D C 0.64305(13) 0.4551(2) 1.06516(16) 0.0529(7) Uani 1 1 d . U . B 7
C17D C 0.67936(14) 0.3931(3) 1.10382(19) 0.0648(9) Uani 1 1 d . U . B 7
H17A H 0.6594 0.3401 1.1178 0.078 Uiso 1 1 calc R U . B 7
H17B H 0.6932 0.4233 1.1455 0.078 Uiso 1 1 calc R U . B 7
C18D C 0.72544(18) 0.3631(4) 1.0619(3) 0.0948(15) Uani 1 1 d . U . B 7
H18A H 0.7479 0.3225 1.0889 0.142 Uiso 1 1 calc R U . B 7
H18B H 0.7459 0.4152 1.0490 0.142 Uiso 1 1 calc R U . B 7
H18C H 0.7120 0.3325 1.0209 0.142 Uiso 1 1 calc R U . B 7
C3D C 0.40817(13) 0.4554(2) 0.75650(17) 0.0548(8) Uani 1 1 d . U . B 7
N1D N 0.57739(14) 0.5000 0.98667(17) 0.0432(8) Uani 1 2 d S T P B 7
C1E C 0.7793(4) 0.5000 0.3318(5) 0.139(3) Uani 1 2 d S TU P C 6
H1E H 0.7522 0.5000 0.3636 0.166 Uiso 1 2 calc R U P C 6
C2E C 0.7678(4) 0.5000 0.2658(4) 0.118(3) Uani 1 2 d S TU P C 6
H2E H 0.7320 0.5000 0.2502 0.141 Uiso 1 2 calc R U P C 6
C3E C 0.8061(4) 0.5000 0.2201(4) 0.119(3) Uani 1 2 d S TU P C 6
H3E H 0.7969 0.5000 0.1729 0.143 Uiso 1 2 calc R U P C 6
C4E C 0.8557(4) 0.5000 0.2404(5) 0.126(3) Uani 1 2 d S TU P C 6
H4E H 0.8825 0.5000 0.2082 0.151 Uiso 1 2 calc R U P C 6
C5E C 0.8686(5) 0.5000 0.3082(6) 0.164(4) Uani 1 2 d S TU P C 6
H5E H 0.9044 0.5000 0.3239 0.197 Uiso 1 2 calc R U P C 6
C6E C 0.8295(5) 0.5000 0.3528(5) 0.157(4) Uani 1 2 d S TU P C 6
H6E H 0.8382 0.5000 0.4001 0.188 Uiso 1 2 calc R U P C 6
C1B C 0.9681(7) 0.6382(13) 0.5489(9) 0.178(8) Uani 0.5 1 d G U P D -5
H1B H 0.9495 0.6371 0.5897 0.213 Uiso 0.5 1 calc R U P D -5
C2B C 1.0180(7) 0.6759(11) 0.5484(9) 0.204(8) Uani 0.5 1 d G U P D -5
H2B H 1.0334 0.7007 0.5888 0.245 Uiso 0.5 1 calc R U P D -5
C4B C 1.0452(6) 0.6774(10) 0.4887(11) 0.202(8) Uani 0.5 1 d G U P D -5
H4B H 1.0793 0.7032 0.4883 0.243 Uiso 0.5 1 calc R U P D -5
C3B C 1.0227(8) 0.6412(13) 0.4295(9) 0.183(9) Uani 0.5 1 d G U P D -5
H3B H 1.0413 0.6422 0.3887 0.220 Uiso 0.5 1 calc R U P D -5
C5B C 0.9728(7) 0.6034(11) 0.4300(9) 0.204(8) Uani 0.5 1 d G U P D -5
H5B H 0.9574 0.5786 0.3896 0.244 Uiso 0.5 1 calc R U P D -5
C6B C 0.9455(5) 0.6019(10) 0.4897(11) 0.188(7) Uani 0.5 1 d G U P D -5
H6B H 0.9115 0.5761 0.4901 0.226 Uiso 0.5 1 calc R U P D -5
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C15 C9 0.62(3) 6_565 ?
C15 C8 0.81(3) 6_565 ?
C15 C12 1.45(2) . ?
C15 C1 1.452(14) . ?
C15 C19 1.464(16) . ?
C15 C28 1.53(3) 6_565 ?
C15 C74 1.72(3) 6_565 ?
C15 C75 1.79(3) 6_565 ?
C15 C7 1.97(3) 6_565 ?
C19 C8 0.72(3) 6_565 ?
C19 C75 0.98(3) 6_565 ?
C19 C14 1.33(3) . ?
C19 C7 1.44(3) 6_565 ?
C19 C37 1.479(16) . ?
C19 C38 1.74(3) 6_565 ?
C14 C38 0.63(3) 6_565 ?
C14 C75 0.82(3) 6_565 ?
C14 C67 1.497(17) . ?
C14 C39 1.504(18) . ?
C14 C36 1.74(4) 6_565 ?
C14 C20 1.85(3) 6_565 ?
C14 C8 1.97(4) 6_565 ?
C14 C63 2.00(4) 6_565 ?
C6 C56 0.73(3) 6_565 ?
C6 C61 0.95(3) 6_565 ?
C6 C69 1.413(19) . ?
C6 C25 1.465(18) . ?
C6 C53 1.478(18) . ?
C6 C60 1.61(5) 6_565 ?
C6 C57 1.95(3) 6_565 ?
C5 C28 0.99(3) 6_565 ?
C5 C78 1.05(2) 6_565 ?
C5 C77 1.403(16) . ?
C5 C10 1.417(14) . ?
C5 C1 1.469(19) . ?
C5 C5 1.53(3) 6_565 ?
C4 C17 1.036(19) 6_565 ?
C4 C4 1.05(5) 6_565 ?
C4 C77 1.410(18) . ?
C4 C17 1.446(13) . ?
C4 C43 1.462(17) . ?
C4 C2 1.64(3) 6_565 ?
C4 C78 1.79(3) 6_565 ?
C4 C3 1.94(3) 6_565 ?
C1 C78 0.97(3) 6_565 ?
C1 C28 1.11(2) 6_565 ?
C1 C3 1.44(3) 6_565 ?
C1 C44 1.482(16) . ?
C1 C9 1.59(3) 6_565 ?
C1 C8 1.69(3) 6_565 ?
C1 C7 1.73(3) 6_565 ?
C2 C43 0.40(3) 6_565 ?
C2 C42 1.14(3) 6_565 ?
C2 C18 1.360(13) . ?
C2 C44 1.36(3) 6_565 ?
C2 C3 1.378(14) . ?
C2 C17 1.378(17) . ?
C2 C4 1.64(3) 6_565 ?
C2 C41 2.02(3) 6_565 ?
C3 C44 0.49(3) 6_565 ?
C3 C43 1.22(3) 6_565 ?
C3 C78 1.364(18) . ?
C3 C7 1.395(13) . ?
C3 C1 1.44(3) 6_565 ?
C3 C37 1.88(3) 6_565 ?
C3 C4 1.94(3) 6_565 ?
C17 C17 0.97(3) 6_565 ?
C17 C4 1.036(19) 6_565 ?
C17 C43 1.38(3) 6_565 ?
C17 C24 1.418(13) . ?
C17 C42 1.56(3) 6_565 ?
C25 C56 1.337(17) . ?
C25 C56 1.337(17) 6_565 ?
C25 C62 1.436(18) . ?
C25 C6 1.465(18) 6_565 ?
C28 C5 0.99(3) 6_565 ?
C28 C1 1.11(2) 6_565 ?
C28 C9 1.271(18) . ?
C28 C78 1.415(13) . ?
C28 C10 1.417(16) . ?
C28 C15 1.53(3) 6_565 ?
C28 C11 1.90(3) 6_565 ?
C28 C12 2.02(4) 6_565 ?
C7 C37 0.69(3) 6_565 ?
C7 C44 1.02(3) 6_565 ?
C7 C22 1.385(14) . ?
C7 C8 1.387(18) . ?
C7 C19 1.44(3) 6_565 ?
C7 C1 1.73(3) 6_565 ?
C7 C15 1.97(3) 6_565 ?
C8 C19 0.72(3) 6_565 ?
C8 C15 0.81(3) 6_565 ?
C8 C75 1.382(14) . ?
C8 C9 1.406(14) . ?
C8 C1 1.70(3) 6_565 ?
C8 C37 1.73(3) 6_565 ?
C8 C14 1.97(4) 6_565 ?
C9 C15 0.62(3) 6_565 ?
C9 C12 1.13(4) 6_565 ?
C9 C74 1.406(17) . ?
C9 C1 1.59(3) 6_565 ?
C9 C11 1.91(4) 6_565 ?
C10 C28 1.417(16) 6_565 ?
C10 C5 1.417(14) 6_565 ?
C10 C11 1.435(19) 6_565 ?
C10 C11 1.435(19) . ?
C11 C11 0.99(5) 6_565 ?
C11 C73 1.31(3) 6_565 ?
C11 C12 1.40(2) . ?
C11 C74 1.51(4) 6_565 ?
C11 C73 1.68(3) . ?
C11 C28 1.90(3) 6_565 ?
C11 C9 1.91(4) 6_565 ?
C12 C74 0.32(4) 6_565 ?
C12 C9 1.13(4) 6_565 ?
C12 C63 1.53(4) 6_565 ?
C12 C73 1.57(4) 6_565 ?
C12 C68 1.68(4) . ?
C12 C28 2.02(4) 6_565 ?
C13 C47 1.13(3) 6_565 ?
C13 C40 1.14(3) 6_565 ?
C13 C26 1.305(18) . ?
C13 C21 1.335(14) . ?
C13 C16 1.369(19) . ?
C13 C41 1.50(3) 6_565 ?
C13 C49 1.59(3) 6_565 ?
C13 C45 1.76(4) 6_565 ?
C13 C46 1.79(3) 6_565 ?
C13 C27 2.04(4) . ?
C16 C41 0.71(3) 6_565 ?
C16 C40 0.85(3) 6_565 ?
C16 C18 1.392(19) . ?
C16 C23 1.43(2) . ?
C16 C42 1.46(3) 6_565 ?
C16 C29 1.94(3) . ?
C16 C46 2.01(3) 6_565 ?
C18 C41 0.80(3) 6_565 ?
C18 C42 1.16(3) 6_565 ?
C18 C22 1.396(13) . ?
C18 C46 1.47(3) 6_565 ?
C18 C43 1.68(3) 6_565 ?
C18 C37 1.91(3) 6_565 ?
C18 C44 1.96(3) 6_565 ?
C20 C45 0.93(3) 6_565 ?
C20 C46 1.12(3) 6_565 ?
C20 C39 1.25(4) 6_565 ?
C20 C22 1.405(19) . ?
C20 C21 1.406(19) . ?
C20 C38 1.426(19) . ?
C20 C37 1.70(3) 6_565 ?
C20 C14 1.85(3) 6_565 ?
C21 C45 0.64(3) 6_565 ?
C21 C49 1.26(3) 6_565 ?
C21 C34 1.336(18) . ?
C21 C46 1.50(3) 6_565 ?
C21 C39 1.85(4) 6_565 ?
C21 C47 2.04(3) 6_565 ?
C22 C37 0.75(3) 6_565 ?
C22 C46 0.79(3) 6_565 ?
C22 C41 1.75(3) 6_565 ?
C22 C44 1.82(3) 6_565 ?
C23 C29 0.94(3) . ?
C23 C23 1.07(6) 6_565 ?
C23 C24 1.357(19) . ?
C23 C40 1.46(4) 6_565 ?
C23 C42 1.67(3) 6_565 ?
C23 C41 2.03(3) 6_565 ?
C24 C23 1.357(19) 6_565 ?
C24 C17 1.418(13) 6_565 ?
C24 C42 1.542(15) . ?
C24 C42 1.542(15) 6_565 ?
C24 C29 1.97(4) . ?
C26 C47 0.39(4) 6_565 ?
C26 C30 1.331(14) . ?
C26 C27 1.356(19) . ?
C26 C51 1.42(3) 6_565 ?
C26 C49 1.44(4) 6_565 ?
C26 C40 1.60(3) 6_565 ?
C27 C51 1.04(2) 6_565 ?
C27 C27 1.13(4) 6_565 ?
C27 C47 1.21(3) 6_565 ?
C27 C40 1.44(3) 6_565 ?
C27 C51 1.497(19) . ?
C27 C29 1.51(3) . ?
C29 C23 0.94(3) 6_565 ?
C29 C27 1.51(3) 6_565 ?
C29 C40 1.53(2) . ?
C29 C40 1.53(2) 6_565 ?
C29 C16 1.94(3) 6_565 ?
C30 C48 0.85(3) 6_565 ?
C30 C49 0.85(3) 6_565 ?
C30 C31 1.353(19) . ?
C30 C34 1.353(14) . ?
C30 C47 1.42(3) 6_565 ?
C30 C51 1.87(3) 6_565 ?
C30 C54 1.95(3) 6_565 ?
C30 C52 2.00(3) 6_565 ?
C31 C52 0.66(3) 6_565 ?
C31 C48 0.82(3) 6_565 ?
C31 C50 1.424(18) . ?
C31 C32 1.436(19) . ?
C31 C58 1.86(3) 6_565 ?
C31 C54 1.91(3) 6_565 ?
C31 C51 1.96(3) 6_565 ?
C32 C53 1.01(3) 6_565 ?
C32 C54 1.08(3) 6_565 ?
C32 C58 1.34(3) 6_565 ?
C32 C48 1.40(3) 6_565 ?
C32 C35 1.406(13) . ?
C32 C57 1.437(13) . ?
C32 C52 1.46(3) 6_565 ?
C33 C55 0.52(4) 6_565 ?
C33 C54 1.25(3) 6_565 ?
C33 C35 1.42(2) . ?
C33 C36 1.42(2) . ?
C33 C34 1.44(2) . ?
C33 C39 1.57(4) 6_565 ?
C33 C66 1.97(3) 6_565 ?
C34 C49 0.78(4) 6_565 ?
C34 C45 1.38(4) 6_565 ?
C34 C48 1.65(3) 6_565 ?
C34 C54 1.74(3) 6_565 ?
C34 C55 1.83(4) 6_565 ?
C34 C39 1.84(4) 6_565 ?
C35 C54 0.87(3) 6_565 ?
C35 C53 1.24(3) 6_565 ?
C35 C61 1.418(13) . ?
C35 C55 1.48(3) 6_565 ?
C36 C55 1.00(3) 6_565 ?
C36 C66 1.05(3) 6_565 ?
C36 C76 1.393(18) . ?
C36 C39 1.43(3) 6_565 ?
C36 C38 1.44(2) . ?
C36 C67 1.54(3) 6_565 ?
C36 C14 1.74(4) 6_565 ?
C37 C7 0.69(3) 6_565 ?
C37 C22 0.75(3) 6_565 ?
C37 C44 1.442(13) . ?
C37 C46 1.487(17) . ?
C37 C20 1.70(3) 6_565 ?
C37 C8 1.73(3) 6_565 ?
C37 C3 1.88(3) 6_565 ?
C37 C18 1.91(3) 6_565 ?
C38 C14 0.63(3) 6_565 ?
C38 C39 0.88(3) 6_565 ?
C38 C75 1.421(19) . ?
C38 C19 1.74(3) 6_565 ?
C38 C67 1.78(3) 6_565 ?
C38 C45 1.85(4) 6_565 ?
C38 C55 1.98(4) 6_565 ?
C39 C38 0.88(3) 6_565 ?
C39 C20 1.25(4) 6_565 ?
C39 C45 1.28(3) . ?
C39 C36 1.43(3) 6_565 ?
C39 C55 1.535(18) . ?
C39 C33 1.57(4) 6_565 ?
C39 C34 1.84(4) 6_565 ?
C39 C21 1.85(4) 6_565 ?
C40 C16 0.85(3) 6_565 ?
C40 C13 1.14(3) 6_565 ?
C40 C47 1.360(19) . ?
C40 C27 1.44(3) 6_565 ?
C40 C23 1.46(4) 6_565 ?
C40 C41 1.478(18) . ?
C40 C26 1.60(3) 6_565 ?
C41 C16 0.71(3) 6_565 ?
C41 C18 0.80(3) 6_565 ?
C41 C42 1.401(17) . ?
C41 C46 1.424(17) . ?
C41 C13 1.50(3) 6_565 ?
C41 C22 1.75(3) 6_565 ?
C41 C2 2.02(3) 6_565 ?
C41 C23 2.03(3) 6_565 ?
C42 C2 1.14(3) 6_565 ?
C42 C18 1.16(3) 6_565 ?
C42 C43 1.450(13) . ?
C42 C16 1.46(3) 6_565 ?
C42 C17 1.56(3) 6_565 ?
C42 C23 1.67(3) 6_565 ?
C43 C2 0.40(3) 6_565 ?
C43 C3 1.22(3) 6_565 ?
C43 C44 1.344(19) . ?
C43 C17 1.38(3) 6_565 ?
C43 C18 1.68(3) 6_565 ?
C44 C3 0.49(3) 6_565 ?
C44 C7 1.02(3) 6_565 ?
C44 C2 1.36(3) 6_565 ?
C44 C78 1.60(3) 6_565 ?
C44 C22 1.82(3) 6_565 ?
C44 C18 1.96(3) 6_565 ?
C45 C21 0.64(3) 6_565 ?
C45 C20 0.93(3) 6_565 ?
C45 C34 1.38(4) 6_565 ?
C45 C46 1.431(19) . ?
C45 C49 1.49(2) . ?
C45 C13 1.76(4) 6_565 ?
C45 C38 1.85(4) 6_565 ?
C46 C22 0.79(3) 6_565 ?
C46 C20 1.12(3) 6_565 ?
C46 C18 1.47(3) 6_565 ?
C46 C21 1.50(3) 6_565 ?
C46 C13 1.79(3) 6_565 ?
C46 C16 2.01(3) 6_565 ?
C47 C26 0.39(4) 6_565 ?
C47 C13 1.13(3) 6_565 ?
C47 C27 1.21(3) 6_565 ?
C47 C51 1.418(18) . ?
C47 C30 1.42(3) 6_565 ?
C47 C49 1.434(19) . ?
C47 C21 2.04(3) 6_565 ?
C48 C31 0.82(3) 6_565 ?
C48 C30 0.85(3) 6_565 ?
C48 C54 1.382(17) . ?
C48 C32 1.40(3) 6_565 ?
C48 C52 1.426(13) . ?
C48 C49 1.502(19) . ?
C48 C34 1.65(3) 6_565 ?
C49 C34 0.78(4) 6_565 ?
C49 C30 0.85(3) 6_565 ?
C49 C21 1.26(3) 6_565 ?
C49 C26 1.44(4) 6_565 ?
C49 C13 1.59(3) 6_565 ?
C50 C52 1.280(16) 6_565 ?
C50 C52 1.280(16) . ?
C50 C51 1.347(16) . ?
C50 C51 1.347(17) 6_565 ?
C50 C31 1.424(19) 6_565 ?
C51 C51 1.03(4) 6_565 ?
C51 C27 1.04(2) 6_565 ?
C51 C26 1.42(3) 6_565 ?
C51 C30 1.87(3) 6_565 ?
C51 C31 1.96(3) 6_565 ?
C52 C31 0.66(3) 6_565 ?
C52 C58 1.408(13) . ?
C52 C32 1.46(3) 6_565 ?
C52 C52 1.66(4) 6_565 ?
C52 C58 1.91(2) 6_565 ?
C52 C30 2.00(3) 6_565 ?
C52 C57 2.02(3) 6_565 ?
C53 C32 1.01(3) 6_565 ?
C53 C57 1.08(3) 6_565 ?
C53 C35 1.24(3) 6_565 ?
C53 C56 1.32(3) 6_565 ?
C53 C61 1.41(3) 6_565 ?
C53 C58 1.432(13) . ?
C53 C54 1.455(13) . ?
C54 C35 0.87(3) 6_565 ?
C54 C32 1.08(3) 6_565 ?
C54 C33 1.25(3) 6_565 ?
C54 C55 1.454(19) . ?
C54 C34 1.74(3) 6_565 ?
C54 C31 1.91(3) 6_565 ?
C54 C30 1.95(3) 6_565 ?
C55 C33 0.52(4) 6_565 ?
C55 C36 1.00(3) 6_565 ?
C55 C66 1.473(14) . ?
C55 C35 1.48(3) 6_565 ?
C55 C34 1.83(4) 6_565 ?
C55 C38 1.98(4) 6_565 ?
C56 C6 0.73(3) 6_565 ?
C56 C53 1.32(3) 6_565 ?
C56 C57 1.403(13) . ?
C56 C61 1.415(13) . ?
C56 C56 1.98(4) 6_565 ?
C56 C58 1.99(3) 6_565 ?
C57 C58 0.70(3) 6_565 ?
C57 C53 1.08(3) 6_565 ?
C57 C58 1.408(17) . ?
C57 C57 1.50(4) 6_565 ?
C57 C6 1.95(3) 6_565 ?
C57 C52 2.02(3) 6_565 ?
C58 C57 0.70(3) 6_565 ?
C58 C58 1.00(4) 6_565 ?
C58 C32 1.34(3) 6_565 ?
C58 C31 1.86(3) 6_565 ?
C58 C52 1.91(2) 6_565 ?
C58 C56 1.99(3) 6_565 ?
C61 C6 0.95(3) 6_565 ?
C61 C60 1.361(17) . ?
C61 C53 1.41(3) 6_565 ?
C61 C69 1.45(3) 6_565 ?
C61 C66 1.81(3) 6_565 ?
C62 C59 1.32(2) 6_565 ?
C62 C59 1.317(16) . ?
C62 C70 1.47(3) . ?
C62 C70 1.47(3) 6_565 ?
C63 C68 0.73(3) 6_565 ?
C63 C65 1.287(17) . ?
C63 C67 1.37(3) 6_565 ?
C63 C75 1.384(14) . ?
C63 C74 1.393(14) . ?
C63 C12 1.53(4) 6_565 ?
C63 C14 2.00(4) 6_565 ?
C64 C71 0.66(3) 6_565 ?
C64 C70 0.79(3) 6_565 ?
C64 C72 1.42(2) . ?
C64 C59 1.4200 . ?
C64 C65 1.4200 . ?
C64 C68 1.71(3) 6_565 ?
C64 C72 1.85(4) 6_565 ?
C64 C69 1.96(3) 6_565 ?
C65 C68 0.83(3) 6_565 ?
C65 C67 1.04(3) 6_565 ?
C65 C76 1.4200 . ?
C65 C71 1.47(4) 6_565 ?
C65 C66 1.89(3) 6_565 ?
C65 C70 1.94(3) 6_565 ?
C76 C66 0.66(3) 6_565 ?
C76 C67 1.16(3) 6_565 ?
C76 C60 1.4200 . ?
C76 C69 1.52(3) 6_565 ?
C60 C69 0.65(3) 6_565 ?
C60 C66 1.39(3) 6_565 ?
C60 C59 1.4200 . ?
C60 C6 1.61(3) 6_565 ?
C60 C70 1.88(4) 6_565 ?
C59 C70 0.69(3) 6_565 ?
C59 C69 1.16(3) 6_565 ?
C66 C76 0.66(8) 6_565 ?
C66 C36 1.05(3) 6_565 ?
C66 C60 1.39(6) 6_565 ?
C66 C69 1.415(19) . ?
C66 C67 1.501(14) . ?
C66 C61 1.81(3) 6_565 ?
C66 C65 1.88(7) 6_565 ?
C66 C33 1.97(3) 6_565 ?
C67 C65 1.04(6) 6_565 ?
C67 C76 1.16(8) 6_565 ?
C67 C63 1.37(3) 6_565 ?
C67 C68 1.453(19) . ?
C67 C75 1.53(3) 6_565 ?
C67 C36 1.54(3) 6_565 ?
C67 C38 1.78(3) 6_565 ?
C68 C63 0.73(3) 6_565 ?
C68 C65 0.83(6) 6_565 ?
C68 C71 1.426(19) . ?
C68 C74 1.48(4) 6_565 ?
C68 C64 1.71(3) 6_565 ?
C68 C75 1.97(4) 6_565 ?
C69 C60 0.65(5) 6_565 ?
C69 C59 1.16(5) 6_565 ?
C69 C61 1.45(3) 6_565 ?
C69 C70 1.504(19) . ?
C69 C76 1.52(6) 6_565 ?
C69 C64 1.96(3) 6_565 ?
C70 C59 0.69(5) 6_565 ?
C70 C64 0.79(3) 6_565 ?
C70 C71 1.42(2) . ?
C70 C60 1.88(6) 6_565 ?
C70 C72 1.92(4) 6_565 ?
C70 C65 1.94(6) 6_565 ?
C71 C64 0.66(3) 6_565 ?
C71 C72 1.05(4) 6_565 ?
C71 C65 1.46(5) 6_565 ?
C71 C72 1.58(4) . ?
C71 C73 1.86(4) 6_565 ?
C72 C72 0.55(5) 6_565 ?
C72 C71 1.05(4) 6_565 ?
C72 C73 1.413(19) . ?
C72 C73 1.61(2) 6_565 ?
C72 C64 1.85(4) 6_565 ?
C72 C70 1.92(4) 6_565 ?
C73 C73 1.09(4) 6_565 ?
C73 C11 1.31(3) 6_565 ?
C73 C74 1.428(19) . ?
C73 C12 1.57(4) 6_565 ?
C73 C72 1.61(2) 6_565 ?
C73 C71 1.86(4) 6_565 ?
C74 C12 0.32(4) 6_565 ?
C74 C68 1.48(4) 6_565 ?
C74 C11 1.51(4) 6_565 ?
C74 C15 1.72(3) 6_565 ?
C75 C14 0.82(3) 6_565 ?
C75 C19 0.98(3) 6_565 ?
C75 C67 1.53(3) 6_565 ?
C75 C15 1.79(3) 6_565 ?
C75 C68 1.97(4) 6_565 ?
C77 C5 1.403(16) 6_565 ?
C77 C4 1.410(18) 6_565 ?
C77 C78 1.416(13) 6_565 ?
C77 C78 1.416(13) . ?
C78 C1 0.97(3) 6_565 ?
C78 C5 1.05(2) 6_565 ?
C78 C44 1.60(3) 6_565 ?
C78 C4 1.79(3) 6_565 ?
Ni1D N2D 1.949(3) . ?
Ni1D N2D 1.949(3) 6_565 ?
Ni1D N1D 1.950(3) . ?
Ni1D N3D 1.963(4) . ?
C1D C2D 1.509(6) . ?
N2D C13D 1.376(4) . ?
N2D C6D 1.380(4) . ?
C2D C3D 1.516(5) . ?
N3D C4D 1.376(4) 6_565 ?
N3D C4D 1.376(4) . ?
C4D C5D 1.360(5) . ?
C4D C3D 1.437(5) . ?
C5D C6D 1.372(4) . ?
C6D C7D 1.441(5) . ?
C7D C10D 1.347(6) . ?
C7D C8D 1.504(5) . ?
C8D C9D 1.532(8) . ?
C10D C13D 1.442(5) . ?
C10D C11D 1.511(5) . ?
C11D C12D 1.502(7) . ?
C13D C14D 1.373(5) . ?
C14D C15D 1.354(5) . ?
C15D N1D 1.388(4) . ?
C15D C16D 1.441(5) . ?
C16D C16D 1.348(7) 6_565 ?
C16D C17D 1.499(5) . ?
C17D C18D 1.529(6) . ?
C3D C3D 1.341(7) 6_565 ?
N1D C15D 1.388(4) 6_565 ?
C1E C2E 1.321(12) . ?
C1E C6E 1.327(14) . ?
C2E C3E 1.354(12) . ?
C3E C4E 1.309(12) . ?
C4E C5E 1.363(14) . ?
C5E C6E 1.354(15) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C4B 1.3900 . ?
C4B C3B 1.3900 . ?
C3B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C9 C15 C8 160(7) 6_565 6_565 ?
C9 C15 C12 47(3) 6_565 . ?
C8 C15 C12 137(3) 6_565 . ?
C9 C15 C1 91(3) 6_565 . ?
C8 C15 C1 93(2) 6_565 . ?
C12 C15 C1 128.5(18) . . ?
C9 C15 C19 161(4) 6_565 . ?
C8 C15 C19 16(3) 6_565 . ?
C12 C15 C19 122(2) . . ?
C1 C15 C19 105.6(12) . . ?
C9 C15 C28 54(3) 6_565 6_565 ?
C8 C15 C28 135(3) 6_565 6_565 ?
C12 C15 C28 85.1(16) . 6_565 ?
C1 C15 C28 43.5(12) . 6_565 ?
C19 C15 C28 145.4(16) . 6_565 ?
C9 C15 C74 50(3) 6_565 6_565 ?
C8 C15 C74 132(3) 6_565 6_565 ?
C12 C15 C74 6.7(16) . 6_565 ?
C1 C15 C74 134.9(18) . 6_565 ?
C19 C15 C74 116.9(18) . 6_565 ?
C28 C15 C74 91.4(15) 6_565 6_565 ?
C9 C15 C75 130(4) 6_565 6_565 ?
C8 C15 C75 48.0(19) 6_565 6_565 ?
C12 C15 C75 89.2(18) . 6_565 ?
C1 C15 C75 138.2(14) . 6_565 ?
C19 C15 C75 33.2(12) . 6_565 ?
C28 C15 C75 162(3) 6_565 6_565 ?
C74 C15 C75 83.8(14) 6_565 6_565 ?
C9 C15 C7 149(4) 6_565 6_565 ?
C8 C15 C7 35(2) 6_565 6_565 ?
C12 C15 C7 160(2) . 6_565 ?
C1 C15 C7 58.6(10) . 6_565 ?
C19 C15 C7 47.1(10) . 6_565 ?
C28 C15 C7 100.2(14) 6_565 6_565 ?
C74 C15 C7 159(2) 6_565 6_565 ?
C75 C15 C7 79.9(12) 6_565 6_565 ?
C8 C19 C75 108(3) 6_565 6_565 ?
C8 C19 C14 145(3) 6_565 . ?
C75 C19 C14 37.9(19) 6_565 . ?
C8 C19 C7 71(2) 6_565 6_565 ?
C75 C19 C7 170(4) 6_565 6_565 ?
C14 C19 C7 141(2) . 6_565 ?
C8 C19 C15 18(3) 6_565 . ?
C75 C19 C15 92(2) 6_565 . ?
C14 C19 C15 128(2) . . ?
C7 C19 C15 85.0(14) 6_565 . ?
C8 C19 C37 98(3) 6_565 . ?
C75 C19 C37 150(3) 6_565 . ?
C14 C19 C37 114(2) . . ?
C7 C19 C37 27.4(11) 6_565 . ?
C15 C19 C37 109.8(12) . . ?
C8 C19 C38 156(4) 6_565 6_565 ?
C75 C19 C38 54.8(17) 6_565 6_565 ?
C14 C19 C38 18.4(14) . 6_565 ?
C7 C19 C38 123(2) 6_565 6_565 ?
C15 C19 C38 138(2) . 6_565 ?
C37 C19 C38 95.9(18) . 6_565 ?
C38 C14 C75 155(9) 6_565 6_565 ?
C38 C14 C19 120(4) 6_565 . ?
C75 C14 C19 47(2) 6_565 . ?
C38 C14 C67 106(4) 6_565 . ?
C75 C14 C67 76(3) 6_565 . ?
C19 C14 C67 122(2) . . ?
C38 C14 C39 7(5) 6_565 . ?
C75 C14 C39 162(5) 6_565 . ?
C19 C14 C39 123(2) . . ?
C67 C14 C39 107.0(12) . . ?
C38 C14 C36 52(3) 6_565 6_565 ?
C75 C14 C36 132(3) 6_565 6_565 ?
C19 C14 C36 163(3) . 6_565 ?
C67 C14 C36 56.3(12) . 6_565 ?
C39 C14 C36 51.7(12) . 6_565 ?
C38 C14 C20 41(3) 6_565 6_565 ?
C75 C14 C20 126(4) 6_565 6_565 ?
C19 C14 C20 80.9(17) . 6_565 ?
C67 C14 C20 142.9(17) . 6_565 ?
C39 C14 C20 42.3(14) . 6_565 ?
C36 C14 C20 93.0(16) 6_565 6_565 ?
C38 C14 C8 129(5) 6_565 6_565 ?
C75 C14 C8 35(2) 6_565 6_565 ?
C19 C14 C8 12.2(13) . 6_565 ?
C67 C14 C8 109.7(19) . 6_565 ?
C39 C14 C8 133(2) . 6_565 ?
C36 C14 C8 158(3) 6_565 6_565 ?
C20 C14 C8 91.4(16) 6_565 6_565 ?
C38 C14 C63 142(5) 6_565 6_565 ?
C75 C14 C63 33(2) 6_565 6_565 ?
C19 C14 C63 79.1(18) . 6_565 ?
C67 C14 C63 43.4(12) . 6_565 ?
C39 C14 C63 146.0(17) . 6_565 ?
C36 C14 C63 99.3(15) 6_565 6_565 ?
C20 C14 C63 149(2) 6_565 6_565 ?
C8 C14 C63 67.0(13) 6_565 6_565 ?
C56 C6 C61 114(3) 6_565 6_565 ?
C56 C6 C69 173(3) 6_565 . ?
C61 C6 C69 73(2) 6_565 . ?
C56 C6 C25 65.4(19) 6_565 . ?
C61 C6 C25 167(3) 6_565 . ?
C69 C6 C25 107.2(19) . . ?
C56 C6 C53 63(2) 6_565 . ?
C61 C6 C53 67.1(18) 6_565 . ?
C69 C6 C53 123.8(17) . . ?
C25 C6 C53 120.3(18) . . ?
C56 C6 C60 159(4) 6_565 6_565 ?
C61 C6 C60 57(3) 6_565 6_565 ?
C69 C6 C60 23(2) . 6_565 ?
C25 C6 C60 118(3) . 6_565 ?
C53 C6 C60 121(2) . 6_565 ?
C56 C6 C57 33(2) 6_565 6_565 ?
C61 C6 C57 98(2) 6_565 6_565 ?
C69 C6 C57 151.3(18) . 6_565 ?
C25 C6 C57 87.7(13) . 6_565 ?
C53 C6 C57 33.2(11) . 6_565 ?
C60 C6 C57 154(2) 6_565 6_565 ?
C28 C5 C78 87.9(19) 6_565 6_565 ?
C28 C5 C77 140(3) 6_565 . ?
C78 C5 C77 68.8(11) 6_565 . ?
C28 C5 C10 69.6(12) 6_565 . ?
C78 C5 C10 144(3) 6_565 . ?
C77 C5 C10 111.0(13) . . ?
C28 C5 C1 49.0(14) 6_565 . ?
C78 C5 C1 41.5(14) 6_565 . ?
C77 C5 C1 109.0(16) . . ?
C10 C5 C1 117.4(15) . . ?
C28 C5 C5 123.0(14) 6_565 6_565 ?
C78 C5 C5 123.2(12) 6_565 6_565 ?
C77 C5 C5 57.1(7) . 6_565 ?
C10 C5 C5 57.4(7) . 6_565 ?
C1 C5 C5 151.0(11) . 6_565 ?
C17 C4 C4 88(2) 6_565 6_565 ?
C17 C4 C77 148(2) 6_565 . ?
C4 C4 C77 68.2(10) 6_565 . ?
C17 C4 C17 42.1(19) 6_565 . ?
C4 C4 C17 45.7(9) 6_565 . ?
C77 C4 C17 111.1(17) . . ?
C17 C4 C43 64.6(16) 6_565 . ?
C4 C4 C43 150.4(9) 6_565 . ?
C77 C4 C43 132(2) . . ?
C17 C4 C43 106.0(12) . . ?
C17 C4 C2 56.9(15) 6_565 6_565 ?
C4 C4 C2 138.2(12) 6_565 6_565 ?
C77 C4 C2 131.3(18) . 6_565 ?
C17 C4 C2 96.3(13) . 6_565 ?
C43 C4 C2 13.4(15) . 6_565 ?
C17 C4 C78 138(2) 6_565 6_565 ?
C4 C4 C78 117.1(8) 6_565 6_565 ?
C77 C4 C78 50.9(8) . 6_565 ?
C17 C4 C78 146.5(16) . 6_565 ?
C43 C4 C78 81.3(16) . 6_565 ?
C2 C4 C78 84.2(14) 6_565 6_565 ?
C17 C4 C3 101(2) 6_565 6_565 ?
C4 C4 C3 154.5(8) 6_565 6_565 ?
C77 C4 C3 93.5(13) . 6_565 ?
C17 C4 C3 138.2(12) . 6_565 ?
C43 C4 C3 38.8(12) . 6_565 ?
C2 C4 C3 44.3(9) 6_565 6_565 ?
C78 C4 C3 42.7(8) 6_565 6_565 ?
C78 C1 C28 85.4(17) 6_565 6_565 ?
C78 C1 C3 65.6(17) 6_565 6_565 ?
C28 C1 C3 147(2) 6_565 6_565 ?
C78 C1 C15 148(2) 6_565 . ?
C28 C1 C15 72.1(18) 6_565 . ?
C3 C1 C15 125.4(14) 6_565 . ?
C78 C1 C5 45.6(14) 6_565 . ?
C28 C1 C5 42.2(12) 6_565 . ?
C3 C1 C5 111.2(18) 6_565 . ?
C15 C1 C5 114.1(16) . . ?
C78 C1 C44 78(2) 6_565 . ?
C28 C1 C44 144(2) 6_565 . ?
C3 C1 C44 19.3(12) 6_565 . ?
C15 C1 C44 106.7(11) . . ?
C5 C1 C44 122.1(19) . . ?
C78 C1 C9 137(2) 6_565 6_565 ?
C28 C1 C9 52.6(14) 6_565 6_565 ?
C3 C1 C9 148.1(17) 6_565 6_565 ?
C15 C1 C9 22.8(12) . 6_565 ?
C5 C1 C9 94.5(15) . 6_565 ?
C44 C1 C9 129.1(15) . 6_565 ?
C78 C1 C8 152(2) 6_565 6_565 ?
C28 C1 C8 100(2) 6_565 6_565 ?
C3 C1 C8 98.7(14) 6_565 6_565 ?
C15 C1 C8 28.5(11) . 6_565 ?
C5 C1 C8 141.5(17) . 6_565 ?
C44 C1 C8 81.5(13) . 6_565 ?
C9 C1 C8 50.5(10) 6_565 6_565 ?
C78 C1 C7 114(2) 6_565 6_565 ?
C28 C1 C7 143(2) 6_565 6_565 ?
C3 C1 C7 51.2(9) 6_565 6_565 ?
C15 C1 C7 75.7(12) . 6_565 ?
C5 C1 C7 155.8(18) . 6_565 ?
C44 C1 C7 36.1(11) . 6_565 ?
C9 C1 C7 98.2(14) 6_565 6_565 ?
C8 C1 C7 47.8(9) 6_565 6_565 ?
C43 C2 C42 135(7) 6_565 6_565 ?
C43 C2 C18 138(7) 6_565 . ?
C42 C2 C18 54.6(16) 6_565 . ?
C43 C2 C44 79(5) 6_565 6_565 ?
C42 C2 C44 144(2) 6_565 6_565 ?
C18 C2 C44 92.3(15) . 6_565 ?
C43 C2 C3 58(5) 6_565 . ?
C42 C2 C3 164(2) 6_565 . ?
C18 C2 C3 109.7(13) . . ?
C44 C2 C3 20.6(12) 6_565 . ?
C43 C2 C17 82(5) 6_565 . ?
C42 C2 C17 76.0(17) 6_565 . ?
C18 C2 C17 129.8(18) . . ?
C44 C2 C17 131(2) 6_565 . ?
C3 C2 C17 118.7(18) . . ?
C43 C2 C4 58(5) 6_565 6_565 ?
C42 C2 C4 115(2) 6_565 6_565 ?
C18 C2 C4 164(2) . 6_565 ?
C44 C2 C4 93.7(17) 6_565 6_565 ?
C3 C2 C4 79.6(15) . 6_565 ?
C17 C2 C4 39.0(9) . 6_565 ?
C43 C2 C41 151(7) 6_565 6_565 ?
C42 C2 C41 41.8(11) 6_565 6_565 ?
C18 C2 C41 15.1(11) . 6_565 ?
C44 C2 C41 102.8(16) 6_565 6_565 ?
C3 C2 C41 121.9(13) . 6_565 ?
C17 C2 C41 115.3(16) . 6_565 ?
C4 C2 C41 149.4(19) 6_565 6_565 ?
C44 C3 C43 94(4) 6_565 6_565 ?
C44 C3 C78 110(5) 6_565 . ?
C43 C3 C78 111(2) 6_565 . ?
C44 C3 C2 78(4) 6_565 . ?
C43 C3 C2 16.3(17) 6_565 . ?
C78 C3 C2 114(2) . . ?
C44 C3 C7 34(4) 6_565 . ?
C43 C3 C7 119.8(17) 6_565 . ?
C78 C3 C7 113.8(17) . . ?
C2 C3 C7 105.8(13) . . ?
C44 C3 C1 85(4) 6_565 6_565 ?
C43 C3 C1 147(2) 6_565 6_565 ?
C78 C3 C1 40.6(10) . 6_565 ?
C2 C3 C1 141(2) . 6_565 ?
C7 C3 C1 75.3(15) . 6_565 ?
C44 C3 C37 24(4) 6_565 6_565 ?
C43 C3 C37 102.1(16) 6_565 6_565 ?
C78 C3 C37 125.7(16) . 6_565 ?
C2 C3 C37 88.3(12) . 6_565 ?
C7 C3 C37 17.7(10) . 6_565 ?
C1 C3 C37 90.6(14) 6_565 6_565 ?
C44 C3 C4 115(5) 6_565 6_565 ?
C43 C3 C4 48.8(15) 6_565 6_565 ?
C78 C3 C4 62.8(12) . 6_565 ?
C2 C3 C4 56.0(12) . 6_565 ?
C7 C3 C4 148.4(16) . 6_565 ?
C1 C3 C4 102.1(14) 6_565 6_565 ?
C37 C3 C4 136.9(14) 6_565 6_565 ?
C17 C17 C4 92(2) 6_565 6_565 ?
C17 C17 C2 156.0(14) 6_565 . ?
C4 C17 C2 84(2) 6_565 . ?
C17 C17 C43 161.5(15) 6_565 6_565 ?
C4 C17 C43 72.8(14) 6_565 6_565 ?
C2 C17 C43 16.7(15) . 6_565 ?
C17 C17 C24 70.0(8) 6_565 . ?
C4 C17 C24 156(2) 6_565 . ?
C2 C17 C24 105.7(15) . . ?
C43 C17 C24 120.7(18) 6_565 . ?
C17 C17 C4 45.7(9) 6_565 . ?
C4 C17 C4 46(2) 6_565 . ?
C2 C17 C4 126.0(18) . . ?
C43 C17 C4 118(2) 6_565 . ?
C24 C17 C4 114.0(11) . . ?
C17 C17 C42 130.6(8) 6_565 6_565 ?
C4 C17 C42 129(2) 6_565 6_565 ?
C2 C17 C42 45.0(12) . 6_565 ?
C43 C17 C42 58.7(12) 6_565 6_565 ?
C24 C17 C42 62.2(9) . 6_565 ?
C4 C17 C42 156.9(16) . 6_565 ?
C56 C25 C56 96(2) . 6_565 ?
C56 C25 C62 127.1(12) . . ?
C56 C25 C62 127.1(12) 6_565 . ?
C56 C25 C6 29.6(13) . 6_565 ?
C56 C25 C6 119.4(18) 6_565 6_565 ?
C62 C25 C6 97.5(12) . 6_565 ?
C56 C25 C6 119.4(18) . . ?
C56 C25 C6 29.6(13) 6_565 . ?
C62 C25 C6 97.5(12) . . ?
C6 C25 C6 133(2) 6_565 . ?
C5 C28 C1 88.8(18) 6_565 6_565 ?
C5 C28 C9 169(3) 6_565 . ?
C1 C28 C9 83.7(18) 6_565 . ?
C5 C28 C78 47.9(14) 6_565 . ?
C1 C28 C78 43.3(14) 6_565 . ?
C9 C28 C78 126.3(16) . . ?
C5 C28 C10 69.6(11) 6_565 . ?
C1 C28 C10 155(2) 6_565 . ?
C9 C28 C10 119.2(19) . . ?
C78 C28 C10 112.2(13) . . ?
C5 C28 C15 152.6(19) 6_565 6_565 ?
C1 C28 C15 64.4(13) 6_565 6_565 ?
C9 C28 C15 23.1(13) . 6_565 ?
C78 C28 C15 104.8(13) . 6_565 ?
C10 C28 C15 134.6(18) . 6_565 ?
C5 C28 C11 118.2(15) 6_565 6_565 ?
C1 C28 C11 151(2) 6_565 6_565 ?
C9 C28 C11 70.8(17) . 6_565 ?
C78 C28 C11 153.6(15) . 6_565 ?
C10 C28 C11 48.6(8) . 6_565 ?
C15 C28 C11 87.2(13) 6_565 6_565 ?
C5 C28 C12 159.5(17) 6_565 6_565 ?
C1 C28 C12 110.1(17) 6_565 6_565 ?
C9 C28 C12 30.5(16) . 6_565 ?
C78 C28 C12 146.5(16) . 6_565 ?
C10 C28 C12 90.1(12) . 6_565 ?
C15 C28 C12 45.8(9) 6_565 6_565 ?
C11 C28 C12 41.7(7) 6_565 6_565 ?
C37 C7 C44 113(3) 6_565 6_565 ?
C37 C7 C22 17(3) 6_565 . ?
C44 C7 C22 97.1(19) 6_565 . ?
C37 C7 C8 108(3) 6_565 . ?
C44 C7 C8 119(3) 6_565 . ?
C22 C7 C8 122(2) . . ?
C37 C7 C3 124(3) 6_565 . ?
C44 C7 C3 15.4(18) 6_565 . ?
C22 C7 C3 107.9(12) . . ?
C8 C7 C3 117.9(19) . . ?
C37 C7 C19 79(3) 6_565 6_565 ?
C44 C7 C19 140(3) 6_565 6_565 ?
C22 C7 C19 94.6(18) . 6_565 ?
C8 C7 C19 29.5(14) . 6_565 ?
C3 C7 C19 145(2) . 6_565 ?
C37 C7 C1 155(4) 6_565 6_565 ?
C44 C7 C1 58.6(15) 6_565 6_565 ?
C22 C7 C1 148(2) . 6_565 ?
C8 C7 C1 64.8(15) . 6_565 ?
C3 C7 C1 53.5(13) . 6_565 ?
C19 C7 C1 93.6(17) 6_565 6_565 ?
C37 C7 C15 122(3) 6_565 6_565 ?
C44 C7 C15 99(2) 6_565 6_565 ?
C22 C7 C15 134(2) . 6_565 ?
C8 C7 C15 19.8(14) . 6_565 ?
C3 C7 C15 98.3(16) . 6_565 ?
C19 C7 C15 47.9(10) 6_565 6_565 ?
C1 C7 C15 45.7(8) 6_565 6_565 ?
C19 C8 C15 146(5) 6_565 6_565 ?
C19 C8 C75 42(3) 6_565 . ?
C15 C8 C75 106(3) 6_565 . ?
C19 C8 C7 80(3) 6_565 . ?
C15 C8 C7 125(3) 6_565 . ?
C75 C8 C7 121.3(18) . . ?
C19 C8 C9 148(3) 6_565 . ?
C15 C8 C9 8(3) 6_565 . ?
C75 C8 C9 106.5(13) . . ?
C7 C8 C9 128.3(19) . . ?
C19 C8 C1 145(4) 6_565 6_565 ?
C15 C8 C1 59(2) 6_565 6_565 ?
C75 C8 C1 159(2) . 6_565 ?
C7 C8 C1 67.5(14) . 6_565 ?
C9 C8 C1 60.9(14) . 6_565 ?
C19 C8 C37 58(2) 6_565 6_565 ?
C15 C8 C37 140(4) 6_565 6_565 ?
C75 C8 C37 98.9(16) . 6_565 ?
C7 C8 C37 22.4(12) . 6_565 ?
C9 C8 C37 146(2) . 6_565 ?
C1 C8 C37 87.8(15) 6_565 6_565 ?
C19 C8 C14 23(2) 6_565 6_565 ?
C15 C8 C14 124(3) 6_565 6_565 ?
C75 C8 C14 20.1(12) . 6_565 ?
C7 C8 C14 101.2(16) . 6_565 ?
C9 C8 C14 125.4(15) . 6_565 ?
C1 C8 C14 157(2) 6_565 6_565 ?
C37 C8 C14 78.9(13) 6_565 6_565 ?
C15 C9 C12 109(4) 6_565 6_565 ?
C15 C9 C28 103(4) 6_565 . ?
C12 C9 C28 115(3) 6_565 . ?
C15 C9 C8 11(4) 6_565 . ?
C12 C9 C8 113(2) 6_565 . ?
C28 C9 C8 109.3(19) . . ?
C15 C9 C74 110(4) 6_565 . ?
C12 C9 C74 7(3) 6_565 . ?
C28 C9 C74 121(2) . . ?
C8 C9 C74 112.2(13) . . ?
C15 C9 C1 66(3) 6_565 6_565 ?
C12 C9 C1 148(3) 6_565 6_565 ?
C28 C9 C1 43.8(11) . 6_565 ?
C8 C9 C1 68.5(15) . 6_565 ?
C74 C9 C1 155(2) . 6_565 ?
C15 C9 C11 135(5) 6_565 6_565 ?
C12 C9 C11 46.6(17) 6_565 6_565 ?
C28 C9 C11 70.2(16) . 6_565 ?
C8 C9 C11 145(2) . 6_565 ?
C74 C9 C11 51.5(15) . 6_565 ?
C1 C9 C11 112.7(16) 6_565 6_565 ?
C28 C10 C28 133.1(19) . 6_565 ?
C28 C10 C5 103.3(13) . . ?
C28 C10 C5 40.8(11) 6_565 . ?
C28 C10 C5 40.8(11) . 6_565 ?
C28 C10 C5 103.3(13) 6_565 6_565 ?
C5 C10 C5 65.1(14) . 6_565 ?
C28 C10 C11 83.6(12) . 6_565 ?
C28 C10 C11 121.7(17) 6_565 6_565 ?
C5 C10 C11 159.7(17) . 6_565 ?
C5 C10 C11 124.4(13) 6_565 6_565 ?
C28 C10 C11 121.7(17) . . ?
C28 C10 C11 83.6(12) 6_565 . ?
C5 C10 C11 124.4(13) . . ?
C5 C10 C11 159.7(17) 6_565 . ?
C11 C10 C11 41(2) 6_565 . ?
C11 C11 C73 92.1(15) 6_565 6_565 ?
C11 C11 C12 153.7(17) 6_565 . ?
C73 C11 C12 70.8(19) 6_565 . ?
C11 C11 C10 69.7(10) 6_565 . ?
C73 C11 C10 158(2) 6_565 . ?
C12 C11 C10 121.1(18) . . ?
C11 C11 C74 149.4(13) 6_565 6_565 ?
C73 C11 C74 60.3(14) 6_565 6_565 ?
C12 C11 C74 12.0(16) . 6_565 ?
C10 C11 C74 132.9(19) . 6_565 ?
C11 C11 C73 51.5(11) 6_565 . ?
C73 C11 C73 40.6(19) 6_565 . ?
C12 C11 C73 109(2) . . ?
C10 C11 C73 120.1(17) . . ?
C74 C11 C73 100(2) 6_565 . ?
C11 C11 C28 115.0(8) 6_565 6_565 ?
C73 C11 C28 141.5(19) 6_565 6_565 ?
C12 C11 C28 73.6(15) . 6_565 ?
C10 C11 C28 47.8(8) . 6_565 ?
C74 C11 C28 85.2(15) 6_565 6_565 ?
C73 C11 C28 152.6(14) . 6_565 ?
C11 C11 C9 151.4(9) 6_565 6_565 ?
C73 C11 C9 106.5(19) 6_565 6_565 ?
C12 C11 C9 35.8(14) . 6_565 ?
C10 C11 C9 86.7(12) . 6_565 ?
C74 C11 C9 46.8(11) 6_565 6_565 ?
C73 C11 C9 142.5(17) . 6_565 ?
C28 C11 C9 39.0(8) 6_565 6_565 ?
C74 C12 C9 147(10) 6_565 6_565 ?
C74 C12 C11 104(7) 6_565 . ?
C9 C12 C11 98(3) 6_565 . ?
C74 C12 C15 142(8) 6_565 . ?
C9 C12 C15 23.6(16) 6_565 . ?
C11 C12 C15 114(2) . . ?
C74 C12 C63 60(7) 6_565 6_565 ?
C9 C12 C63 106(3) 6_565 6_565 ?
C11 C12 C63 155(3) . 6_565 ?
C15 C12 C63 86.7(19) . 6_565 ?
C74 C12 C73 58(7) 6_565 6_565 ?
C9 C12 C73 150(3) 6_565 6_565 ?
C11 C12 C73 52.0(15) . 6_565 ?
C15 C12 C73 157(3) . 6_565 ?
C63 C12 C73 104(2) 6_565 6_565 ?
C74 C12 C68 46(8) 6_565 . ?
C9 C12 C68 130(3) 6_565 . ?
C11 C12 C68 129(2) . . ?
C15 C12 C68 108(2) . . ?
C63 C12 C68 25.5(12) 6_565 . ?
C73 C12 C68 78.4(18) 6_565 . ?
C74 C12 C28 163(9) 6_565 6_565 ?
C9 C12 C28 35.0(17) 6_565 6_565 ?
C11 C12 C28 64.7(14) . 6_565 ?
C15 C12 C28 49.2(12) . 6_565 ?
C63 C12 C28 135.1(19) 6_565 6_565 ?
C73 C12 C28 115.2(18) 6_565 6_565 ?
C68 C12 C28 150(2) . 6_565 ?
C47 C13 C40 73(2) 6_565 6_565 ?
C47 C13 C26 17(2) 6_565 . ?
C40 C13 C26 81(2) 6_565 . ?
C47 C13 C21 111(2) 6_565 . ?
C40 C13 C21 167(2) 6_565 . ?
C26 C13 C21 106.7(14) . . ?
C47 C13 C16 111(3) 6_565 . ?
C40 C13 C16 38.5(16) 6_565 . ?
C26 C13 C16 120(2) . . ?
C21 C13 C16 133(2) . . ?
C47 C13 C41 137(3) 6_565 6_565 ?
C40 C13 C41 66.6(15) 6_565 6_565 ?
C26 C13 C41 148(2) . 6_565 ?
C21 C13 C41 105(2) . 6_565 ?
C16 C13 C41 28.1(13) . 6_565 ?
C47 C13 C49 60.9(15) 6_565 6_565 ?
C40 C13 C49 133(2) 6_565 6_565 ?
C26 C13 C49 58.9(14) . 6_565 ?
C21 C13 C49 50.1(13) . 6_565 ?
C16 C13 C49 158(3) . 6_565 ?
C41 C13 C49 147(2) 6_565 6_565 ?
C47 C13 C45 110(2) 6_565 6_565 ?
C40 C13 C45 150(2) 6_565 6_565 ?
C26 C13 C45 111.5(16) . 6_565 ?
C21 C13 C45 17.7(12) . 6_565 ?
C16 C13 C45 122.5(19) . 6_565 ?
C41 C13 C45 97.1(17) 6_565 6_565 ?
C49 C13 C45 52.6(11) 6_565 6_565 ?
C47 C13 C46 150(2) 6_565 6_565 ?
C40 C13 C46 114.6(19) 6_565 6_565 ?
C26 C13 C46 158.2(18) . 6_565 ?
C21 C13 C46 55.2(15) . 6_565 ?
C16 C13 C46 77.7(16) . 6_565 ?
C41 C13 C46 50.3(10) 6_565 6_565 ?
C49 C13 C46 100.0(17) 6_565 6_565 ?
C45 C13 C46 47.4(10) 6_565 6_565 ?
C47 C13 C27 30.3(17) 6_565 . ?
C40 C13 C27 43.2(15) 6_565 . ?
C26 C13 C27 40.9(13) . . ?
C21 C13 C27 139.5(16) . . ?
C16 C13 C27 80.7(19) . . ?
C41 C13 C27 107.8(17) 6_565 . ?
C49 C13 C27 90.1(15) 6_565 . ?
C45 C13 C27 133.3(15) 6_565 . ?
C46 C13 C27 145.0(14) 6_565 . ?
C41 C16 C40 142(4) 6_565 6_565 ?
C41 C16 C13 86(3) 6_565 . ?
C40 C16 C13 56(3) 6_565 . ?
C41 C16 C18 23(2) 6_565 . ?
C40 C16 C18 159(4) 6_565 . ?
C13 C16 C18 107.4(19) . . ?
C41 C16 C23 142(3) 6_565 . ?
C40 C16 C23 75(3) 6_565 . ?
C13 C16 C23 130(3) . . ?
C18 C16 C23 118(2) . . ?
C41 C16 C42 71(3) 6_565 6_565 ?
C40 C16 C42 143(3) 6_565 6_565 ?
C13 C16 C42 153(2) . 6_565 ?
C18 C16 C42 48.0(13) . 6_565 ?
C23 C16 C42 70.6(16) . 6_565 ?
C41 C16 C29 159(4) 6_565 . ?
C40 C16 C29 50(2) 6_565 . ?
C13 C16 C29 104(2) . . ?
C18 C16 C29 138(2) . . ?
C23 C16 C29 27.3(15) . . ?
C42 C16 C29 93.9(17) 6_565 . ?
C41 C16 C46 28(2) 6_565 6_565 ?
C40 C16 C46 115(3) 6_565 6_565 ?
C13 C16 C46 60.6(14) . 6_565 ?
C18 C16 C46 46.8(12) . 6_565 ?
C23 C16 C46 157(2) . 6_565 ?
C42 C16 C46 93.7(15) 6_565 6_565 ?
C29 C16 C46 147(2) . 6_565 ?
C41 C18 C42 89(2) 6_565 6_565 ?
C41 C18 C2 138(3) 6_565 . ?
C42 C18 C2 52.9(15) 6_565 . ?
C41 C18 C16 21(2) 6_565 . ?
C42 C18 C16 69.0(16) 6_565 . ?
C2 C18 C16 117.9(19) . . ?
C41 C18 C22 103(3) 6_565 . ?
C42 C18 C22 155(2) 6_565 . ?
C2 C18 C22 106.9(13) . . ?
C16 C18 C22 120(2) . . ?
C41 C18 C46 71(2) 6_565 6_565 ?
C42 C18 C46 153(2) 6_565 6_565 ?
C2 C18 C46 135.5(18) . 6_565 ?
C16 C18 C46 89.3(16) . 6_565 ?
C22 C18 C46 31.8(12) . 6_565 ?
C41 C18 C43 146(3) 6_565 6_565 ?
C42 C18 C43 57.9(14) 6_565 6_565 ?
C2 C18 C43 9.1(18) . 6_565 ?
C16 C18 C43 125.3(19) . 6_565 ?
C22 C18 C43 104.6(14) . 6_565 ?
C46 C18 C43 135.3(19) 6_565 6_565 ?
C41 C18 C37 119(3) 6_565 6_565 ?
C42 C18 C37 138(2) 6_565 6_565 ?
C2 C18 C37 87.6(12) . 6_565 ?
C16 C18 C37 133(2) . 6_565 ?
C22 C18 C37 19.3(10) . 6_565 ?
C46 C18 C37 50.3(11) 6_565 6_565 ?
C43 C18 C37 85.5(12) 6_565 6_565 ?
C41 C18 C44 150(3) 6_565 6_565 ?
C42 C18 C44 95.6(17) 6_565 6_565 ?
C2 C18 C44 43.9(11) . 6_565 ?
C16 C18 C44 143(2) . 6_565 ?
C22 C18 C44 63.0(12) . 6_565 ?
C46 C18 C44 92.9(15) 6_565 6_565 ?
C43 C18 C44 42.4(9) 6_565 6_565 ?
C37 C18 C44 43.7(7) 6_565 6_565 ?
C45 C20 C46 88(3) 6_565 6_565 ?
C45 C20 C39 70(3) 6_565 6_565 ?
C46 C20 C39 158(3) 6_565 6_565 ?
C45 C20 C22 121(3) 6_565 . ?
C46 C20 C22 34.0(14) 6_565 . ?
C39 C20 C22 161(2) 6_565 . ?
C45 C20 C21 21(2) 6_565 . ?
C46 C20 C21 72.2(17) 6_565 . ?
C39 C20 C21 88(2) 6_565 . ?
C22 C20 C21 106.2(18) . . ?
C45 C20 C38 102(3) 6_565 . ?
C46 C20 C38 152(3) 6_565 . ?
C39 C20 C38 37.7(16) 6_565 . ?
C22 C20 C38 124(2) . . ?
C21 C20 C38 123(2) . . ?
C45 C20 C37 141(3) 6_565 6_565 ?
C46 C20 C37 59.3(15) 6_565 6_565 ?
C39 C20 C37 137(2) 6_565 6_565 ?
C22 C20 C37 25.6(13) . 6_565 ?
C21 C20 C37 130.9(19) . 6_565 ?
C38 C20 C37 99.5(17) . 6_565 ?
C45 C20 C14 118(3) 6_565 6_565 ?
C46 C20 C14 140(2) 6_565 6_565 ?
C39 C20 C14 54.1(14) 6_565 6_565 ?
C22 C20 C14 108.5(18) . 6_565 ?
C21 C20 C14 139(2) . 6_565 ?
C38 C20 C14 16.8(13) . 6_565 ?
C37 C20 C14 83.2(14) 6_565 6_565 ?
C45 C21 C49 99(4) 6_565 6_565 ?
C45 C21 C13 123(4) 6_565 . ?
C49 C21 C13 75.4(18) 6_565 . ?
C45 C21 C34 80(4) 6_565 . ?
C49 C21 C34 35.0(16) 6_565 . ?
C13 C21 C34 110.4(14) . . ?
C45 C21 C20 32(3) 6_565 . ?
C49 C21 C20 130(3) 6_565 . ?
C13 C21 C20 118(2) . . ?
C34 C21 C20 110(3) . . ?
C45 C21 C46 71(3) 6_565 6_565 ?
C49 C21 C46 139(2) 6_565 6_565 ?
C13 C21 C46 78.0(18) . 6_565 ?
C34 C21 C46 149(3) . 6_565 ?
C20 C21 C46 44.9(13) . 6_565 ?
C45 C21 C39 22(3) 6_565 6_565 ?
C49 C21 C39 96(2) 6_565 6_565 ?
C13 C21 C39 143(2) . 6_565 ?
C34 C21 C39 68(2) . 6_565 ?
C20 C21 C39 42.5(15) . 6_565 ?
C46 C21 C39 87.0(16) 6_565 6_565 ?
C45 C21 C47 118(4) 6_565 6_565 ?
C49 C21 C47 44.2(13) 6_565 6_565 ?
C13 C21 C47 31.2(11) . 6_565 ?
C34 C21 C47 79.2(13) . 6_565 ?
C20 C21 C47 133.0(18) . 6_565 ?
C46 C21 C47 104.9(17) 6_565 6_565 ?
C39 C21 C47 129.4(18) 6_565 6_565 ?
C37 C22 C46 151(5) 6_565 6_565 ?
C37 C22 C7 15(2) 6_565 . ?
C46 C22 C7 161(4) 6_565 . ?
C37 C22 C18 123(3) 6_565 . ?
C46 C22 C18 79(3) 6_565 . ?
C7 C22 C18 107.6(13) . . ?
C37 C22 C20 100(3) 6_565 . ?
C46 C22 C20 52(2) 6_565 . ?
C7 C22 C20 114.8(18) . . ?
C18 C22 C20 129.0(19) . . ?
C37 C22 C41 144(3) 6_565 6_565 ?
C46 C22 C41 53(2) 6_565 6_565 ?
C7 C22 C41 130.8(17) . 6_565 ?
C18 C22 C41 26.3(11) . 6_565 ?
C20 C22 C41 103.0(16) . 6_565 ?
C37 C22 C44 49(2) 6_565 6_565 ?
C46 C22 C44 145(3) 6_565 6_565 ?
C7 C22 C44 33.9(11) . 6_565 ?
C18 C22 C44 73.9(12) . 6_565 ?
C20 C22 C44 139(2) . 6_565 ?
C41 C22 C44 97.1(15) 6_565 6_565 ?
C29 C23 C23 55(2) . 6_565 ?
C29 C23 C24 117(3) . . ?
C23 C23 C24 66.7(13) 6_565 . ?
C29 C23 C16 109(3) . . ?
C23 C23 C16 155(2) 6_565 . ?
C24 C23 C16 114(2) . . ?
C29 C23 C40 76(2) . 6_565 ?
C23 C23 C40 130.6(15) 6_565 6_565 ?
C24 C23 C40 143(2) . 6_565 ?
C16 C23 C40 34.5(15) . 6_565 ?
C29 C23 C42 147(3) . 6_565 ?
C23 C23 C42 125.3(11) 6_565 6_565 ?
C24 C23 C42 60.3(11) . 6_565 ?
C16 C23 C42 55.7(14) . 6_565 ?
C40 C23 C42 89.5(17) 6_565 6_565 ?
C29 C23 C41 119(3) . 6_565 ?
C23 C23 C41 154.0(10) 6_565 6_565 ?
C24 C23 C41 102.2(15) . 6_565 ?
C16 C23 C41 12.5(12) . 6_565 ?
C40 C23 C41 46.7(11) 6_565 6_565 ?
C42 C23 C41 43.2(8) 6_565 6_565 ?
C23 C24 C23 47(3) . 6_565 ?
C23 C24 C17 160.9(18) . 6_565 ?
C23 C24 C17 132.4(15) 6_565 6_565 ?
C23 C24 C17 132.4(15) . . ?
C23 C24 C17 160.9(18) 6_565 . ?
C17 C24 C17 40.0(15) 6_565 . ?
C23 C24 C42 115.3(18) . . ?
C23 C24 C42 69.9(13) 6_565 . ?
C17 C24 C42 63.5(12) 6_565 . ?
C17 C24 C42 102.7(11) . . ?
C23 C24 C42 69.9(13) . 6_565 ?
C23 C24 C42 115.3(18) 6_565 6_565 ?
C17 C24 C42 102.7(11) 6_565 6_565 ?
C17 C24 C42 63.5(12) . 6_565 ?
C42 C24 C42 153.2(14) . 6_565 ?
C23 C24 C29 25.2(14) . . ?
C23 C24 C29 25.2(14) 6_565 . ?
C17 C24 C29 144.4(11) 6_565 . ?
C17 C24 C29 144.4(11) . . ?
C42 C24 C29 90.3(9) . . ?
C42 C24 C29 90.3(9) 6_565 . ?
C47 C26 C13 56(5) 6_565 . ?
C47 C26 C30 96(6) 6_565 . ?
C13 C26 C30 105.3(14) . . ?
C47 C26 C27 60(5) 6_565 . ?
C13 C26 C27 100(2) . . ?
C30 C26 C27 123(2) . . ?
C47 C26 C51 81(5) 6_565 6_565 ?
C13 C26 C51 136(3) . 6_565 ?
C30 C26 C51 85.5(19) . 6_565 ?
C27 C26 C51 43.8(12) . 6_565 ?
C47 C26 C49 81(5) 6_565 6_565 ?
C13 C26 C49 70.4(14) . 6_565 ?
C30 C26 C49 35.4(13) . 6_565 ?
C27 C26 C49 135(3) . 6_565 ?
C51 C26 C49 115(2) 6_565 6_565 ?
C47 C26 C40 47(5) 6_565 6_565 ?
C13 C26 C40 45.0(16) . 6_565 ?
C30 C26 C40 140(2) . 6_565 ?
C27 C26 C40 57.6(17) . 6_565 ?
C51 C26 C40 101(2) 6_565 6_565 ?
C49 C26 C40 111(2) 6_565 6_565 ?
C51 C27 C27 87(2) 6_565 6_565 ?
C51 C27 C47 78.0(19) 6_565 6_565 ?
C27 C27 C47 155.9(16) 6_565 6_565 ?
C51 C27 C26 72(2) 6_565 . ?
C27 C27 C26 158.6(16) 6_565 . ?
C47 C27 C26 16.4(19) 6_565 . ?
C51 C27 C40 139(3) 6_565 6_565 ?
C27 C27 C40 129.8(13) 6_565 6_565 ?
C47 C27 C40 61.2(15) 6_565 6_565 ?
C26 C27 C40 69.6(19) . 6_565 ?
C51 C27 C51 43(2) 6_565 . ?
C27 C27 C51 43.9(10) 6_565 . ?
C47 C27 C51 119(2) 6_565 . ?
C26 C27 C51 115(2) . . ?
C40 C27 C51 165.0(19) 6_565 . ?
C51 C27 C29 155(3) 6_565 . ?
C27 C27 C29 68.1(11) 6_565 . ?
C47 C27 C29 122(2) 6_565 . ?
C26 C27 C29 132(2) . . ?
C40 C27 C29 62.7(15) 6_565 . ?
C51 C27 C29 111.7(16) . . ?
C51 C27 C13 106(2) 6_565 . ?
C27 C27 C13 154.5(8) 6_565 . ?
C47 C27 C13 28.3(14) 6_565 . ?
C26 C27 C13 39.1(13) . . ?
C40 C27 C13 33.0(13) 6_565 . ?
C51 C27 C13 144.6(16) . . ?
C29 C27 C13 94.5(16) . . ?
C23 C29 C23 70(4) 6_565 . ?
C23 C29 C27 167(3) 6_565 . ?
C23 C29 C27 123(2) . . ?
C23 C29 C27 123(2) 6_565 6_565 ?
C23 C29 C27 167(3) . 6_565 ?
C27 C29 C27 44(2) . 6_565 ?
C23 C29 C40 67.1(18) 6_565 . ?
C23 C29 C40 136(3) . . ?
C27 C29 C40 99.7(19) . . ?
C27 C29 C40 56.3(13) 6_565 . ?
C23 C29 C40 136(3) 6_565 6_565 ?
C23 C29 C40 67.1(18) . 6_565 ?
C27 C29 C40 56.3(13) . 6_565 ?
C27 C29 C40 99.7(19) 6_565 6_565 ?
C40 C29 C40 150(2) . 6_565 ?
C23 C29 C16 111(3) 6_565 . ?
C23 C29 C16 44.0(18) . . ?
C27 C29 C16 80.8(13) . . ?
C27 C29 C16 122.9(17) 6_565 . ?
C40 C29 C16 155.7(15) . . ?
C40 C29 C16 25.1(10) 6_565 . ?
C23 C29 C16 44.0(18) 6_565 6_565 ?
C23 C29 C16 111(3) . 6_565 ?
C27 C29 C16 122.9(17) . 6_565 ?
C27 C29 C16 80.8(13) 6_565 6_565 ?
C40 C29 C16 25.1(10) . 6_565 ?
C40 C29 C16 155.7(15) 6_565 6_565 ?
C16 C29 C16 140(2) . 6_565 ?
C23 C29 C24 38(2) 6_565 . ?
C23 C29 C24 38(2) . . ?
C27 C29 C24 150.9(12) . . ?
C27 C29 C24 150.9(12) 6_565 . ?
C40 C29 C24 98.4(13) . . ?
C40 C29 C24 98.4(13) 6_565 . ?
C16 C29 C24 73.4(11) . . ?
C16 C29 C24 73.4(11) 6_565 . ?
C48 C30 C49 125(4) 6_565 6_565 ?
C48 C30 C26 155(3) 6_565 . ?
C49 C30 C26 80(3) 6_565 . ?
C48 C30 C31 35(2) 6_565 . ?
C49 C30 C31 153(4) 6_565 . ?
C26 C30 C31 120.8(19) . . ?
C48 C30 C34 94(3) 6_565 . ?
C49 C30 C34 33(2) 6_565 . ?
C26 C30 C34 110.7(13) . . ?
C31 C30 C34 127.7(19) . . ?
C48 C30 C47 155(3) 6_565 6_565 ?
C49 C30 C47 73(2) 6_565 6_565 ?
C26 C30 C47 16.0(18) . 6_565 ?
C31 C30 C47 121(2) . 6_565 ?
C34 C30 C47 105.9(17) . 6_565 ?
C48 C30 C51 108(3) 6_565 6_565 ?
C49 C30 C51 120(3) 6_565 6_565 ?
C26 C30 C51 49.3(14) . 6_565 ?
C31 C30 C51 72.7(13) . 6_565 ?
C34 C30 C51 151.4(19) . 6_565 ?
C47 C30 C51 48.7(11) 6_565 6_565 ?
C48 C30 C54 38(2) 6_565 6_565 ?
C49 C30 C54 88(3) 6_565 6_565 ?
C26 C30 C54 161.6(19) . 6_565 ?
C31 C30 C54 67.7(14) . 6_565 ?
C34 C30 C54 60.3(14) . 6_565 ?
C47 C30 C54 146.1(19) 6_565 6_565 ?
C51 C30 C54 131.0(15) 6_565 6_565 ?
C48 C30 C52 37.2(19) 6_565 6_565 ?
C49 C30 C52 153(4) 6_565 6_565 ?
C26 C30 C52 118.8(17) . 6_565 ?
C31 C30 C52 2.7(14) . 6_565 ?
C34 C30 C52 129.2(17) . 6_565 ?
C47 C30 C52 118.4(17) 6_565 6_565 ?
C51 C30 C52 70.4(10) 6_565 6_565 ?
C54 C30 C52 69.0(11) 6_565 6_565 ?
C52 C31 C48 150(4) 6_565 6_565 ?
C52 C31 C30 172(4) 6_565 . ?
C48 C31 C30 36(2) 6_565 . ?
C52 C31 C50 64(2) 6_565 . ?
C48 C31 C50 143(4) 6_565 . ?
C30 C31 C50 108.6(19) . . ?
C52 C31 C32 79(3) 6_565 . ?
C48 C31 C32 71(2) 6_565 . ?
C30 C31 C32 105.1(18) . . ?
C50 C31 C32 133(2) . . ?
C52 C31 C58 38(3) 6_565 6_565 ?
C48 C31 C58 115(3) 6_565 6_565 ?
C30 C31 C58 142(2) . 6_565 ?
C50 C31 C58 88.2(16) . 6_565 ?
C32 C31 C58 45.8(13) . 6_565 ?
C52 C31 C54 112(3) 6_565 6_565 ?
C48 C31 C54 40(2) 6_565 6_565 ?
C30 C31 C54 71.2(15) . 6_565 ?
C50 C31 C54 143(3) . 6_565 ?
C32 C31 C54 34.2(11) . 6_565 ?
C58 C31 C54 75.5(13) 6_565 6_565 ?
C52 C31 C51 107(2) 6_565 6_565 ?
C48 C31 C51 102(3) 6_565 6_565 ?
C30 C31 C51 66.0(14) . 6_565 ?
C50 C31 C51 43.5(9) . 6_565 ?
C32 C31 C51 155(3) . 6_565 ?
C58 C31 C51 127.9(16) 6_565 6_565 ?
C54 C31 C51 128.5(18) 6_565 6_565 ?
C53 C32 C54 88.3(18) 6_565 6_565 ?
C53 C32 C58 73.5(18) 6_565 6_565 ?
C54 C32 C58 144(3) 6_565 6_565 ?
C53 C32 C48 148(3) 6_565 6_565 ?
C54 C32 C48 66.1(15) 6_565 6_565 ?
C58 C32 C48 116.4(19) 6_565 6_565 ?
C53 C32 C35 59.3(16) 6_565 . ?
C54 C32 C35 38.0(15) 6_565 . ?
C58 C32 C35 132.4(16) 6_565 . ?
C48 C32 C35 102.4(17) 6_565 . ?
C53 C32 C31 148(3) 6_565 . ?
C54 C32 C31 97(2) 6_565 . ?
C58 C32 C31 84.2(18) 6_565 . ?
C48 C32 C31 33.5(13) 6_565 . ?
C35 C32 C31 135.2(19) . . ?
C53 C32 C57 48.6(16) 6_565 . ?
C54 C32 C57 135(2) 6_565 . ?
C58 C32 C57 28.7(11) 6_565 . ?
C48 C32 C57 145(2) 6_565 . ?
C35 C32 C57 107.1(12) . . ?
C31 C32 C57 112.8(17) . . ?
C53 C32 C52 132(3) 6_565 6_565 ?
C54 C32 C52 123(2) 6_565 6_565 ?
C58 C32 C52 60.0(11) 6_565 6_565 ?
C48 C32 C52 59.6(10) 6_565 6_565 ?
C35 C32 C52 161(2) . 6_565 ?
C31 C32 C52 26.1(13) . 6_565 ?
C57 C32 C52 88.0(15) . 6_565 ?
C55 C33 C54 102(6) 6_565 6_565 ?
C55 C33 C35 86(4) 6_565 . ?
C54 C33 C35 37.2(14) 6_565 . ?
C55 C33 C36 28(4) 6_565 . ?
C54 C33 C36 130(3) 6_565 . ?
C35 C33 C36 108.2(19) . . ?
C55 C33 C34 133(9) 6_565 . ?
C54 C33 C34 80.2(19) 6_565 . ?
C35 C33 C34 115.4(19) . . ?
C36 C33 C34 130(3) . . ?
C55 C33 C39 76(4) 6_565 6_565 ?
C54 C33 C39 142(4) 6_565 6_565 ?
C35 C33 C39 161(3) . 6_565 ?
C36 C33 C39 56.5(16) . 6_565 ?
C34 C33 C39 75(2) . 6_565 ?
C55 C33 C66 12(6) 6_565 6_565 ?
C54 C33 C66 101(2) 6_565 6_565 ?
C35 C33 C66 78.0(15) . 6_565 ?
C36 C33 C66 31.1(13) . 6_565 ?
C34 C33 C66 146(4) . 6_565 ?
C39 C33 C66 85.0(16) 6_565 6_565 ?
C49 C34 C21 67(2) 6_565 . ?
C49 C34 C30 36(2) 6_565 . ?
C21 C34 C30 102.4(13) . . ?
C49 C34 C45 83(3) 6_565 6_565 ?
C21 C34 C45 27.2(16) . 6_565 ?
C30 C34 C45 117(2) . 6_565 ?
C49 C34 C33 142(6) 6_565 . ?
C21 C34 C33 125(3) . . ?
C30 C34 C33 122(2) . . ?
C45 C34 C33 99(3) 6_565 . ?
C49 C34 C48 66(2) 6_565 6_565 ?
C21 C34 C48 132.8(17) . 6_565 ?
C30 C34 C48 30.8(13) . 6_565 ?
C45 C34 C48 141(3) 6_565 6_565 ?
C33 C34 C48 93.5(18) . 6_565 ?
C49 C34 C54 106(4) 6_565 6_565 ?
C21 C34 C54 155(3) . 6_565 ?
C30 C34 C54 77.1(15) . 6_565 ?
C45 C34 C54 131(3) 6_565 6_565 ?
C33 C34 C54 45.3(14) . 6_565 ?
C48 C34 C54 48.1(10) 6_565 6_565 ?
C49 C34 C55 133(5) 6_565 6_565 ?
C21 C34 C55 117(3) . 6_565 ?
C30 C34 C55 120(2) . 6_565 ?
C45 C34 C55 90(2) 6_565 6_565 ?
C33 C34 C55 12(3) . 6_565 ?
C48 C34 C55 95.3(17) 6_565 6_565 ?
C54 C34 C55 48.0(10) 6_565 6_565 ?
C49 C34 C39 121(4) 6_565 6_565 ?
C21 C34 C39 69(2) . 6_565 ?
C30 C34 C39 146(3) . 6_565 ?
C45 C34 C39 43.9(16) 6_565 6_565 ?
C33 C34 C39 55.9(18) . 6_565 ?
C48 C34 C39 140(2) 6_565 6_565 ?
C54 C34 C39 96.9(18) 6_565 6_565 ?
C55 C34 C39 49.5(11) 6_565 6_565 ?
C54 C35 C53 85(2) 6_565 6_565 ?
C54 C35 C32 50.3(19) 6_565 . ?
C53 C35 C32 44.1(12) 6_565 . ?
C54 C35 C61 130(3) 6_565 . ?
C53 C35 C61 63.8(14) 6_565 . ?
C32 C35 C61 107.6(13) . . ?
C54 C35 C33 61(2) 6_565 . ?
C53 C35 C33 137(3) 6_565 . ?
C32 C35 C33 111(2) . . ?
C61 C35 C33 118(2) . . ?
C54 C35 C55 71(2) 6_565 6_565 ?
C53 C35 C55 129(3) 6_565 6_565 ?
C32 C35 C55 120(2) . 6_565 ?
C61 C35 C55 97.7(19) . 6_565 ?
C33 C35 C55 20.5(16) . 6_565 ?
C55 C36 C66 92(3) 6_565 6_565 ?
C55 C36 C76 119(3) 6_565 . ?
C66 C36 C76 27.1(17) 6_565 . ?
C55 C36 C33 14(3) 6_565 . ?
C66 C36 C33 105(3) 6_565 . ?
C76 C36 C33 131(2) . . ?
C55 C36 C39 76(2) 6_565 6_565 ?
C66 C36 C39 153(4) 6_565 6_565 ?
C76 C36 C39 154(3) . 6_565 ?
C33 C36 C39 67(2) . 6_565 ?
C55 C36 C38 107(3) 6_565 . ?
C66 C36 C38 134(4) 6_565 . ?
C76 C36 C38 119(2) . . ?
C33 C36 C38 101(2) . . ?
C39 C36 C38 35.8(16) 6_565 . ?
C55 C36 C67 144(4) 6_565 6_565 ?
C66 C36 C67 67.8(17) 6_565 6_565 ?
C76 C36 C67 46.3(13) . 6_565 ?
C33 C36 C67 155(4) . 6_565 ?
C39 C36 C67 109(2) 6_565 6_565 ?
C38 C36 C67 73.1(17) . 6_565 ?
C55 C36 C14 126(3) 6_565 6_565 ?
C66 C36 C14 120(3) 6_565 6_565 ?
C76 C36 C14 100.3(17) . 6_565 ?
C33 C36 C14 121(2) . 6_565 ?
C39 C36 C14 55.8(12) 6_565 6_565 ?
C38 C36 C14 20.4(13) . 6_565 ?
C67 C36 C14 54.0(11) 6_565 6_565 ?
C7 C37 C22 148(5) 6_565 6_565 ?
C7 C37 C44 41(2) 6_565 . ?
C22 C37 C44 108(3) 6_565 . ?
C7 C37 C19 74(3) 6_565 . ?
C22 C37 C19 135(3) 6_565 . ?
C44 C37 C19 105.2(11) . . ?
C7 C37 C46 159(3) 6_565 . ?
C22 C37 C46 15(3) 6_565 . ?
C44 C37 C46 118.0(15) . . ?
C19 C37 C46 120.6(19) . . ?
C7 C37 C20 155(4) 6_565 6_565 ?
C22 C37 C20 54(2) 6_565 6_565 ?
C44 C37 C20 148.5(16) . 6_565 ?
C19 C37 C20 82.1(17) . 6_565 ?
C46 C37 C20 40.2(11) . 6_565 ?
C7 C37 C8 50(2) 6_565 6_565 ?
C22 C37 C8 155(4) 6_565 6_565 ?
C44 C37 C8 81.4(12) . 6_565 ?
C19 C37 C8 24.5(11) . 6_565 ?
C46 C37 C8 140.5(18) . 6_565 ?
C20 C37 C8 105.4(17) 6_565 6_565 ?
C7 C37 C3 38(2) 6_565 6_565 ?
C22 C37 C3 110(3) 6_565 6_565 ?
C44 C37 C3 8.0(13) . 6_565 ?
C19 C37 C3 107.0(12) . 6_565 ?
C46 C37 C3 121.5(15) . 6_565 ?
C20 C37 C3 155.6(16) 6_565 6_565 ?
C8 C37 C3 82.6(12) 6_565 6_565 ?
C7 C37 C18 110(3) 6_565 6_565 ?
C22 C37 C18 38(2) 6_565 6_565 ?
C44 C37 C18 70.3(13) . 6_565 ?
C19 C37 C18 151.7(19) . 6_565 ?
C46 C37 C18 49.3(11) . 6_565 ?
C20 C37 C18 88.7(12) 6_565 6_565 ?
C8 C37 C18 143.3(18) 6_565 6_565 ?
C3 C37 C18 72.6(11) 6_565 6_565 ?
C14 C38 C39 167(9) 6_565 6_565 ?
C14 C38 C75 14(5) 6_565 . ?
C39 C38 C75 177(3) 6_565 . ?
C14 C38 C20 122(4) 6_565 . ?
C39 C38 C20 60(2) 6_565 . ?
C75 C38 C20 116.5(19) . . ?
C14 C38 C36 107(4) 6_565 . ?
C39 C38 C36 71(3) 6_565 . ?
C75 C38 C36 111.7(18) . . ?
C20 C38 C36 130(2) . . ?
C14 C38 C19 42(3) 6_565 6_565 ?
C39 C38 C19 143(3) 6_565 6_565 ?
C75 C38 C19 34.2(13) . 6_565 ?
C20 C38 C19 82.4(16) . 6_565 ?
C36 C38 C19 146(2) . 6_565 ?
C14 C38 C67 54(3) 6_565 6_565 ?
C39 C38 C67 127(3) 6_565 6_565 ?
C75 C38 C67 55.8(13) . 6_565 ?
C20 C38 C67 164(3) . 6_565 ?
C36 C38 C67 56.1(14) . 6_565 ?
C19 C38 C67 89.5(16) 6_565 6_565 ?
C14 C38 C45 149(4) 6_565 6_565 ?
C39 C38 C45 38(3) 6_565 6_565 ?
C75 C38 C45 139(2) . 6_565 ?
C20 C38 C45 29.3(13) . 6_565 ?
C36 C38 C45 102(2) . 6_565 ?
C19 C38 C45 107.8(17) 6_565 6_565 ?
C67 C38 C45 147(2) 6_565 6_565 ?
C14 C38 C55 134(4) 6_565 6_565 ?
C39 C38 C55 48(2) 6_565 6_565 ?
C75 C38 C55 134(2) . 6_565 ?
C20 C38 C55 102(2) . 6_565 ?
C36 C38 C55 28.9(16) . 6_565 ?
C19 C38 C55 158(3) 6_565 6_565 ?
C67 C38 C55 80.2(14) 6_565 6_565 ?
C45 C38 C55 73.5(15) 6_565 6_565 ?
C38 C39 C20 82(3) 6_565 6_565 ?
C38 C39 C45 118(4) 6_565 . ?
C20 C39 C45 43.0(16) 6_565 . ?
C38 C39 C36 73(2) 6_565 6_565 ?
C20 C39 C36 152(3) 6_565 6_565 ?
C45 C39 C36 144(3) . 6_565 ?
C38 C39 C14 5(4) 6_565 . ?
C20 C39 C14 84(2) 6_565 . ?
C45 C39 C14 121(2) . . ?
C36 C39 C14 72.5(15) 6_565 . ?
C38 C39 C55 107(3) 6_565 . ?
C20 C39 C55 148(3) 6_565 . ?
C45 C39 C55 109(3) . . ?
C36 C39 C55 39.2(13) 6_565 . ?
C14 C39 C55 108.0(12) . . ?
C38 C39 C33 126(3) 6_565 6_565 ?
C20 C39 C33 139(3) 6_565 6_565 ?
C45 C39 C33 96(2) . 6_565 ?
C36 C39 C33 56.4(14) 6_565 6_565 ?
C14 C39 C33 127.0(17) . 6_565 ?
C55 C39 C33 19.1(15) . 6_565 ?
C38 C39 C34 149(5) 6_565 6_565 ?
C20 C39 C34 91.4(19) 6_565 6_565 ?
C45 C39 C34 48.5(16) . 6_565 ?
C36 C39 C34 104(2) 6_565 6_565 ?
C14 C39 C34 155(3) . 6_565 ?
C55 C39 C34 65.0(17) . 6_565 ?
C33 C39 C34 49.0(12) 6_565 6_565 ?
C38 C39 C21 128(3) 6_565 6_565 ?
C20 C39 C21 49.5(14) 6_565 6_565 ?
C45 C39 C21 10.6(13) . 6_565 ?
C36 C39 C21 145(2) 6_565 6_565 ?
C14 C39 C21 131(2) . 6_565 ?
C55 C39 C21 106(2) . 6_565 ?
C33 C39 C21 91.5(17) 6_565 6_565 ?
C34 C39 C21 42.5(9) 6_565 6_565 ?
C16 C40 C13 85(3) 6_565 6_565 ?
C16 C40 C47 136(3) 6_565 . ?
C13 C40 C47 53.0(17) 6_565 . ?
C16 C40 C27 161(4) 6_565 6_565 ?
C13 C40 C27 104(2) 6_565 6_565 ?
C47 C40 C27 51.0(15) . 6_565 ?
C16 C40 C23 71(2) 6_565 6_565 ?
C13 C40 C23 155(2) 6_565 6_565 ?
C47 C40 C23 147(2) . 6_565 ?
C27 C40 C23 97(2) 6_565 6_565 ?
C16 C40 C41 17(2) 6_565 . ?
C13 C40 C41 68.3(17) 6_565 . ?
C47 C40 C41 119.4(18) . . ?
C27 C40 C41 160.6(16) 6_565 . ?
C23 C40 C41 87.5(18) 6_565 . ?
C16 C40 C29 105(3) 6_565 . ?
C13 C40 C29 158(2) 6_565 . ?
C47 C40 C29 110.7(19) . . ?
C27 C40 C29 60.9(14) 6_565 . ?
C23 C40 C29 36.6(15) 6_565 . ?
C41 C40 C29 120.6(19) . . ?
C16 C40 C26 139(3) 6_565 6_565 ?
C13 C40 C26 53.9(15) 6_565 6_565 ?
C47 C40 C26 12.3(17) . 6_565 ?
C27 C40 C26 52.8(12) 6_565 6_565 ?
C23 C40 C26 150(2) 6_565 6_565 ?
C41 C40 C26 122.2(18) . 6_565 ?
C29 C40 C26 113.7(17) . 6_565 ?
C16 C41 C18 136(4) 6_565 6_565 ?
C16 C41 C42 80(3) 6_565 . ?
C18 C41 C42 56(2) 6_565 . ?
C16 C41 C46 139(3) 6_565 . ?
C18 C41 C46 77(2) 6_565 . ?
C42 C41 C46 129.9(15) . . ?
C16 C41 C40 21(3) 6_565 . ?
C18 C41 C40 152(3) 6_565 . ?
C42 C41 C40 99.9(16) . . ?
C46 C41 C40 118.5(16) . . ?
C16 C41 C13 66(2) 6_565 6_565 ?
C18 C41 C13 151(3) 6_565 6_565 ?
C42 C41 C13 143.3(17) . 6_565 ?
C46 C41 C13 75.6(16) . 6_565 ?
C40 C41 C13 45.2(14) . 6_565 ?
C16 C41 C22 154(4) 6_565 6_565 ?
C18 C41 C22 51(2) 6_565 6_565 ?
C42 C41 C22 104.2(13) . 6_565 ?
C46 C41 C22 26.2(10) . 6_565 ?
C40 C41 C22 139.2(16) . 6_565 ?
C13 C41 C22 100.7(18) 6_565 6_565 ?
C16 C41 C2 110(3) 6_565 6_565 ?
C18 C41 C2 27(2) 6_565 6_565 ?
C42 C41 C2 32.8(9) . 6_565 ?
C46 C41 C2 97.1(12) . 6_565 ?
C40 C41 C2 125.8(16) . 6_565 ?
C13 C41 C2 151.9(16) 6_565 6_565 ?
C22 C41 C2 71.4(10) 6_565 6_565 ?
C16 C41 C23 26(2) 6_565 6_565 ?
C18 C41 C23 110(3) 6_565 6_565 ?
C42 C41 C23 54.6(12) . 6_565 ?
C46 C41 C23 154.0(15) . 6_565 ?
C40 C41 C23 45.8(13) . 6_565 ?
C13 C41 C23 90.8(15) 6_565 6_565 ?
C22 C41 C23 148.0(16) 6_565 6_565 ?
C2 C41 C23 84.4(13) 6_565 6_565 ?
C2 C42 C18 72.5(15) 6_565 6_565 ?
C2 C42 C41 105.3(16) 6_565 . ?
C18 C42 C41 34.6(13) 6_565 . ?
C2 C42 C43 11(2) 6_565 . ?
C18 C42 C43 79.3(16) 6_565 . ?
C41 C42 C43 113.4(13) . . ?
C2 C42 C16 130(2) 6_565 6_565 ?
C18 C42 C16 62.9(14) 6_565 6_565 ?
C41 C42 C16 28.5(12) . 6_565 ?
C43 C42 C16 139.8(16) . 6_565 ?
C2 C42 C24 111.6(19) 6_565 . ?
C18 C42 C24 157.7(19) 6_565 . ?
C41 C42 C24 130.0(14) . . ?
C43 C42 C24 108.7(11) . . ?
C16 C42 C24 102.3(15) 6_565 . ?
C2 C42 C17 59.0(14) 6_565 6_565 ?
C18 C42 C17 130.7(17) 6_565 6_565 ?
C41 C42 C17 155.9(14) . 6_565 ?
C43 C42 C17 54.5(10) . 6_565 ?
C16 C42 C17 149.2(18) 6_565 6_565 ?
C24 C42 C17 54.4(8) . 6_565 ?
C2 C42 C23 152(2) 6_565 6_565 ?
C18 C42 C23 116.4(18) 6_565 6_565 ?
C41 C42 C23 82.3(13) . 6_565 ?
C43 C42 C23 155.6(15) . 6_565 ?
C16 C42 C23 53.7(10) 6_565 6_565 ?
C24 C42 C23 49.8(9) . 6_565 ?
C17 C42 C23 103.6(12) 6_565 6_565 ?
C2 C43 C3 105(6) 6_565 6_565 ?
C2 C43 C44 84(5) 6_565 . ?
C3 C43 C44 21.4(14) 6_565 . ?
C2 C43 C17 81(4) 6_565 6_565 ?
C3 C43 C17 132(3) 6_565 6_565 ?
C44 C43 C17 132(3) . 6_565 ?
C2 C43 C42 34(5) 6_565 . ?
C3 C43 C42 138(2) 6_565 . ?
C44 C43 C42 116.6(17) . . ?
C17 C43 C42 66.8(11) 6_565 . ?
C2 C43 C4 109(6) 6_565 . ?
C3 C43 C4 92(2) 6_565 . ?
C44 C43 C4 103(2) . . ?
C17 C43 C4 42.6(9) 6_565 . ?
C42 C43 C4 107.7(12) . . ?
C2 C43 C18 33(6) 6_565 6_565 ?
C3 C43 C18 99.9(19) 6_565 6_565 ?
C44 C43 C18 80.1(15) . 6_565 ?
C17 C43 C18 107.7(14) 6_565 6_565 ?
C42 C43 C18 42.8(10) . 6_565 ?
C4 C43 C18 141.4(17) . 6_565 ?
C3 C44 C7 131(5) 6_565 6_565 ?
C3 C44 C43 65(3) 6_565 . ?
C7 C44 C43 145(3) 6_565 . ?
C3 C44 C2 81(4) 6_565 6_565 ?
C7 C44 C2 136(3) 6_565 6_565 ?
C43 C44 C2 17.1(15) . 6_565 ?
C3 C44 C37 148(5) 6_565 . ?
C7 C44 C37 26.3(14) 6_565 . ?
C43 C44 C37 122.3(18) . . ?
C2 C44 C37 109.8(18) 6_565 . ?
C3 C44 C1 75(4) 6_565 . ?
C7 C44 C1 85.4(18) 6_565 . ?
C43 C44 C1 129(2) . . ?
C2 C44 C1 137(2) 6_565 . ?
C37 C44 C1 108.7(11) . . ?
C3 C44 C78 53(4) 6_565 6_565 ?
C7 C44 C78 122(2) 6_565 6_565 ?
C43 C44 C78 92.3(17) . 6_565 ?
C2 C44 C78 101.5(17) 6_565 6_565 ?
C37 C44 C78 143.8(15) . 6_565 ?
C1 C44 C78 36.6(12) . 6_565 ?
C3 C44 C22 147(5) 6_565 6_565 ?
C7 C44 C22 49.0(14) 6_565 6_565 ?
C43 C44 C22 99.8(16) . 6_565 ?
C2 C44 C22 86.9(15) 6_565 6_565 ?
C37 C44 C22 23.0(11) . 6_565 ?
C1 C44 C22 130.3(15) . 6_565 ?
C78 C44 C22 160.1(18) 6_565 6_565 ?
C3 C44 C18 118(4) 6_565 6_565 ?
C7 C44 C18 91.9(19) 6_565 6_565 ?
C43 C44 C18 57.5(13) . 6_565 ?
C2 C44 C18 43.8(9) 6_565 6_565 ?
C37 C44 C18 66.0(13) . 6_565 ?
C1 C44 C18 162.7(17) . 6_565 ?
C78 C44 C18 142.2(16) 6_565 6_565 ?
C22 C44 C18 43.1(7) 6_565 6_565 ?
C21 C45 C20 127(4) 6_565 6_565 ?
C21 C45 C39 148(4) 6_565 . ?
C20 C45 C39 67(3) 6_565 . ?
C21 C45 C34 73(3) 6_565 6_565 ?
C20 C45 C34 154(3) 6_565 6_565 ?
C39 C45 C34 88(2) . 6_565 ?
C21 C45 C46 84(3) 6_565 . ?
C20 C45 C46 51(2) 6_565 . ?
C39 C45 C46 118(2) . . ?
C34 C45 C46 154(3) 6_565 . ?
C21 C45 C49 56(3) 6_565 . ?
C20 C45 C49 170(3) 6_565 . ?
C39 C45 C49 115(2) . . ?
C34 C45 C49 31.3(16) 6_565 . ?
C46 C45 C49 125(2) . . ?
C21 C45 C13 40(3) 6_565 6_565 ?
C20 C45 C13 118(3) 6_565 6_565 ?
C39 C45 C13 168(2) . 6_565 ?
C34 C45 C13 87.7(19) 6_565 6_565 ?
C46 C45 C13 67.3(14) . 6_565 ?
C49 C45 C13 57.6(14) . 6_565 ?
C21 C45 C38 169(4) 6_565 6_565 ?
C20 C45 C38 49(2) 6_565 6_565 ?
C39 C45 C38 24.9(17) . 6_565 ?
C34 C45 C38 108(2) 6_565 6_565 ?
C46 C45 C38 96.6(16) . 6_565 ?
C49 C45 C38 130(2) . 6_565 ?
C13 C45 C38 150.3(18) 6_565 6_565 ?
C22 C46 C20 94(3) 6_565 6_565 ?
C22 C46 C41 101(2) 6_565 . ?
C20 C46 C41 155(2) 6_565 . ?
C22 C46 C45 132(3) 6_565 . ?
C20 C46 C45 40.3(16) 6_565 . ?
C41 C46 C45 118.4(17) . . ?
C22 C46 C18 69(2) 6_565 6_565 ?
C20 C46 C18 156(2) 6_565 6_565 ?
C41 C46 C18 31.9(11) . 6_565 ?
C45 C46 C18 146.5(19) . 6_565 ?
C22 C46 C37 14(2) 6_565 . ?
C20 C46 C37 80.4(18) 6_565 . ?
C41 C46 C37 111.1(14) . . ?
C45 C46 C37 117.7(18) . . ?
C18 C46 C37 80.4(14) 6_565 . ?
C22 C46 C21 156(3) 6_565 6_565 ?
C20 C46 C21 62.9(15) 6_565 6_565 ?
C41 C46 C21 100.4(17) . 6_565 ?
C45 C46 C21 25.0(14) . 6_565 ?
C18 C46 C21 132.2(19) 6_565 6_565 ?
C37 C46 C21 142.4(19) . 6_565 ?
C22 C46 C13 150(3) 6_565 6_565 ?
C20 C46 C13 105.4(18) 6_565 6_565 ?
C41 C46 C13 54.0(12) . 6_565 ?
C45 C46 C13 65.3(15) . 6_565 ?
C18 C46 C13 85.6(14) 6_565 6_565 ?
C37 C46 C13 151.7(16) . 6_565 ?
C21 C46 C13 46.8(9) 6_565 6_565 ?
C22 C46 C16 111(3) 6_565 6_565 ?
C20 C46 C16 142(2) 6_565 6_565 ?
C41 C46 C16 13.5(11) . 6_565 ?
C45 C46 C16 105.1(16) . 6_565 ?
C18 C46 C16 43.9(10) 6_565 6_565 ?
C37 C46 C16 119.4(15) . 6_565 ?
C21 C46 C16 88.5(14) 6_565 6_565 ?
C13 C46 C16 41.7(8) 6_565 6_565 ?
C26 C47 C13 107(6) 6_565 6_565 ?
C26 C47 C27 104(5) 6_565 6_565 ?
C13 C47 C27 121(3) 6_565 6_565 ?
C26 C47 C40 120(6) 6_565 . ?
C13 C47 C40 53.6(18) 6_565 . ?
C27 C47 C40 67.8(19) 6_565 . ?
C26 C47 C51 83(5) 6_565 . ?
C13 C47 C51 166(3) 6_565 . ?
C27 C47 C51 45.8(13) 6_565 . ?
C40 C47 C51 114(2) . . ?
C26 C47 C30 68(5) 6_565 6_565 ?
C13 C47 C30 110(3) 6_565 6_565 ?
C27 C47 C30 128(2) 6_565 6_565 ?
C40 C47 C30 162(2) . 6_565 ?
C51 C47 C30 82.3(18) . 6_565 ?
C26 C47 C49 83(5) 6_565 . ?
C13 C47 C49 75(2) 6_565 . ?
C27 C47 C49 157(3) 6_565 . ?
C40 C47 C49 127.5(18) . . ?
C51 C47 C49 115.5(19) . . ?
C30 C47 C49 34.6(13) 6_565 . ?
C26 C47 C21 96(5) 6_565 6_565 ?
C13 C47 C21 37.7(13) 6_565 6_565 ?
C27 C47 C21 156(2) 6_565 6_565 ?
C40 C47 C21 90.6(15) . 6_565 ?
C51 C47 C21 153(2) . 6_565 ?
C30 C47 C21 72.0(15) 6_565 6_565 ?
C49 C47 C21 37.7(13) . 6_565 ?
C31 C48 C30 109(3) 6_565 6_565 ?
C31 C48 C54 118(3) 6_565 . ?
C30 C48 C54 120(3) 6_565 . ?
C31 C48 C32 75(2) 6_565 6_565 ?
C30 C48 C32 159(4) 6_565 6_565 ?
C54 C48 C32 45.7(12) . 6_565 ?
C31 C48 C52 13.4(19) 6_565 . ?
C30 C48 C52 122(3) 6_565 . ?
C54 C48 C52 105.8(12) . . ?
C32 C48 C52 62.3(12) 6_565 . ?
C31 C48 C49 133(3) 6_565 . ?
C30 C48 C49 28(2) 6_565 . ?
C54 C48 C49 93(2) . . ?
C32 C48 C49 137(2) 6_565 . ?
C52 C48 C49 144(2) . . ?
C31 C48 C34 159(4) 6_565 6_565 ?
C30 C48 C34 55.1(19) 6_565 6_565 ?
C54 C48 C34 69.4(15) . 6_565 ?
C32 C48 C34 115.0(19) 6_565 6_565 ?
C52 C48 C34 165(3) . 6_565 ?
C49 C48 C34 28.4(14) . 6_565 ?
C34 C49 C30 112(4) 6_565 6_565 ?
C34 C49 C21 78(2) 6_565 6_565 ?
C30 C49 C21 166(4) 6_565 6_565 ?
C34 C49 C47 176(4) 6_565 . ?
C30 C49 C47 72(3) 6_565 . ?
C21 C49 C47 98(2) 6_565 . ?
C34 C49 C26 164(6) 6_565 6_565 ?
C30 C49 C26 65(2) 6_565 6_565 ?
C21 C49 C26 103(2) 6_565 6_565 ?
C47 C49 C26 15.7(17) . 6_565 ?
C34 C49 C45 66(3) 6_565 . ?
C30 C49 C45 168(4) 6_565 . ?
C21 C49 C45 25.0(15) 6_565 . ?
C47 C49 C45 110.5(18) . . ?
C26 C49 C45 120(2) 6_565 . ?
C34 C49 C48 86(3) 6_565 . ?
C30 C49 C48 28(2) 6_565 . ?
C21 C49 C48 164(3) 6_565 . ?
C47 C49 C48 98.1(17) . . ?
C26 C49 C48 92.5(18) 6_565 . ?
C45 C49 C48 144(3) . . ?
C34 C49 C13 132(3) 6_565 6_565 ?
C30 C49 C13 115(3) 6_565 6_565 ?
C21 C49 C13 54.4(13) 6_565 6_565 ?
C47 C49 C13 43.6(15) . 6_565 ?
C26 C49 C13 50.7(12) 6_565 6_565 ?
C45 C49 C13 69.7(17) . 6_565 ?
C48 C49 C13 142(2) . 6_565 ?
C52 C50 C52 81(2) 6_565 . ?
C52 C50 C51 161.5(15) 6_565 . ?
C52 C50 C51 116.8(14) . . ?
C52 C50 C51 116.8(14) 6_565 6_565 ?
C52 C50 C51 161.5(15) . 6_565 ?
C51 C50 C51 45(2) . 6_565 ?
C52 C50 C31 27.4(14) 6_565 . ?
C52 C50 C31 107.6(17) . . ?
C51 C50 C31 134.1(16) . . ?
C51 C50 C31 89.7(15) 6_565 . ?
C52 C50 C31 107.6(17) 6_565 6_565 ?
C52 C50 C31 27.4(14) . 6_565 ?
C51 C50 C31 89.7(15) . 6_565 ?
C51 C50 C31 134.1(16) 6_565 6_565 ?
C31 C50 C31 133(2) . 6_565 ?
C51 C51 C27 93(2) 6_565 6_565 ?
C51 C51 C50 67.5(10) 6_565 . ?
C27 C51 C50 154(3) 6_565 . ?
C51 C51 C47 144.1(13) 6_565 . ?
C27 C51 C47 56.2(18) 6_565 . ?
C50 C51 C47 133(2) . . ?
C51 C51 C26 157.0(15) 6_565 6_565 ?
C27 C51 C26 64.6(15) 6_565 6_565 ?
C50 C51 C26 132(2) . 6_565 ?
C47 C51 C26 15.9(17) . 6_565 ?
C51 C51 C27 43.9(10) 6_565 . ?
C27 C51 C27 49(2) 6_565 . ?
C50 C51 C27 109.5(15) . . ?
C47 C51 C27 102.9(17) . . ?
C26 C51 C27 113.3(19) 6_565 . ?
C51 C51 C30 149.9(9) 6_565 6_565 ?
C27 C51 C30 105(2) 6_565 6_565 ?
C50 C51 C30 87.4(14) . 6_565 ?
C47 C51 C30 49.0(14) . 6_565 ?
C26 C51 C30 45.2(11) 6_565 6_565 ?
C27 C51 C30 146.1(15) . 6_565 ?
C51 C51 C31 113.8(8) 6_565 6_565 ?
C27 C51 C31 144(2) 6_565 6_565 ?
C50 C51 C31 46.7(9) . 6_565 ?
C47 C51 C31 90.0(16) . 6_565 ?
C26 C51 C31 85.8(16) 6_565 6_565 ?
C27 C51 C31 150.0(17) . 6_565 ?
C30 C51 C31 41.3(8) 6_565 6_565 ?
C31 C52 C50 89(2) 6_565 . ?
C31 C52 C58 125(4) 6_565 . ?
C50 C52 C58 118.3(18) . . ?
C31 C52 C48 17(2) 6_565 . ?
C50 C52 C48 104.4(16) . . ?
C58 C52 C48 111.0(12) . . ?
C31 C52 C32 75(2) 6_565 6_565 ?
C50 C52 C32 145(2) . 6_565 ?
C58 C52 C32 55.7(13) . 6_565 ?
C48 C52 C32 58.1(12) . 6_565 ?
C31 C52 C52 136(3) 6_565 6_565 ?
C50 C52 C52 49.5(10) . 6_565 ?
C58 C52 C52 76.4(10) . 6_565 ?
C48 C52 C52 148.3(14) . 6_565 ?
C32 C52 C52 130.4(12) 6_565 6_565 ?
C31 C52 C58 143(5) 6_565 6_565 ?
C50 C52 C58 90.6(15) . 6_565 ?
C58 C52 C58 30.5(11) . 6_565 ?
C48 C52 C58 135.2(14) . 6_565 ?
C32 C52 C58 85.6(11) 6_565 6_565 ?
C52 C52 C58 45.8(7) 6_565 6_565 ?
C31 C52 C30 6(3) 6_565 6_565 ?
C50 C52 C30 83.6(12) . 6_565 ?
C58 C52 C30 125.7(14) . 6_565 ?
C48 C52 C30 21.0(12) . 6_565 ?
C32 C52 C30 77.6(13) 6_565 6_565 ?
C52 C52 C30 130.6(8) 6_565 6_565 ?
C58 C52 C30 140.4(14) 6_565 6_565 ?
C31 C52 C57 118(3) 6_565 6_565 ?
C50 C52 C57 129.5(16) . 6_565 ?
C58 C52 C57 11.6(11) . 6_565 ?
C48 C52 C57 102.5(11) . 6_565 ?
C32 C52 C57 45.4(8) 6_565 6_565 ?
C52 C52 C57 87.7(8) 6_565 6_565 ?
C58 C52 C57 42.0(6) 6_565 6_565 ?
C30 C52 C57 119.6(13) 6_565 6_565 ?
C32 C53 C57 87.0(18) 6_565 6_565 ?
C32 C53 C35 76.6(18) 6_565 6_565 ?
C57 C53 C35 160(3) 6_565 6_565 ?
C32 C53 C56 157(2) 6_565 6_565 ?
C57 C53 C56 70.9(15) 6_565 6_565 ?
C35 C53 C56 126.4(19) 6_565 6_565 ?
C32 C53 C61 140(2) 6_565 6_565 ?
C57 C53 C61 133(2) 6_565 6_565 ?
C35 C53 C61 64.2(12) 6_565 6_565 ?
C56 C53 C61 62.3(11) 6_565 6_565 ?
C32 C53 C58 64.2(17) 6_565 . ?
C57 C53 C58 28.0(13) 6_565 . ?
C35 C53 C58 140.4(17) 6_565 . ?
C56 C53 C58 92.7(15) 6_565 . ?
C61 C53 C58 152.9(19) 6_565 . ?
C32 C53 C54 48.0(15) 6_565 . ?
C57 C53 C54 133.0(17) 6_565 . ?
C35 C53 C54 36.4(13) 6_565 . ?
C56 C53 C54 149.6(19) 6_565 . ?
C61 C53 C54 93.3(15) 6_565 . ?
C58 C53 C54 106.1(11) . . ?
C32 C53 C6 161(3) 6_565 . ?
C57 C53 C6 98(2) 6_565 . ?
C35 C53 C6 100.7(16) 6_565 . ?
C56 C53 C6 29.4(13) 6_565 . ?
C61 C53 C6 38.3(12) 6_565 . ?
C58 C53 C6 114.6(17) . . ?
C54 C53 C6 120.5(16) . . ?
C35 C54 C32 92(2) 6_565 6_565 ?
C35 C54 C33 82(2) 6_565 6_565 ?
C32 C54 C33 173(3) 6_565 6_565 ?
C35 C54 C48 153(3) 6_565 . ?
C32 C54 C48 68.2(15) 6_565 . ?
C33 C54 C48 117(2) 6_565 . ?
C35 C54 C55 74(2) 6_565 . ?
C32 C54 C55 158(2) 6_565 . ?
C33 C54 C55 20(2) 6_565 . ?
C48 C54 C55 130(2) . . ?
C35 C54 C53 58(2) 6_565 . ?
C32 C54 C53 43.7(14) 6_565 . ?
C33 C54 C53 132.5(19) 6_565 . ?
C48 C54 C53 109.8(12) . . ?
C55 C54 C53 115.0(16) . . ?
C35 C54 C34 133(2) 6_565 6_565 ?
C32 C54 C34 131(2) 6_565 6_565 ?
C33 C54 C34 54.5(12) 6_565 6_565 ?
C48 C54 C34 62.5(14) . 6_565 ?
C55 C54 C34 69.3(17) . 6_565 ?
C53 C54 C34 167.6(17) . 6_565 ?
C35 C54 C31 140(2) 6_565 6_565 ?
C32 C54 C31 48.4(13) 6_565 6_565 ?
C33 C54 C31 138(2) 6_565 6_565 ?
C48 C54 C31 22.4(12) . 6_565 ?
C55 C54 C31 145(2) . 6_565 ?
C53 C54 C31 87.8(12) . 6_565 ?
C34 C54 C31 83.5(13) 6_565 6_565 ?
C35 C54 C30 168(3) 6_565 6_565 ?
C32 C54 C30 89.1(16) 6_565 6_565 ?
C33 C54 C30 96.6(17) 6_565 6_565 ?
C48 C54 C30 22.0(12) . 6_565 ?
C55 C54 C30 108.1(18) . 6_565 ?
C53 C54 C30 127.6(13) . 6_565 ?
C34 C54 C30 42.6(8) 6_565 6_565 ?
C31 C54 C30 41.1(7) 6_565 6_565 ?
C33 C55 C36 138(7) 6_565 6_565 ?
C33 C55 C54 57(4) 6_565 . ?
C36 C55 C54 165(3) 6_565 . ?
C33 C55 C66 163(8) 6_565 . ?
C36 C55 C66 45.6(19) 6_565 . ?
C54 C55 C66 119.4(18) . . ?
C33 C55 C35 74(4) 6_565 6_565 ?
C36 C55 C35 136(3) 6_565 6_565 ?
C54 C55 C35 34.4(11) . 6_565 ?
C66 C55 C35 95.3(18) . 6_565 ?
C33 C55 C39 85(5) 6_565 . ?
C36 C55 C39 64.6(19) 6_565 . ?
C54 C55 C39 127(2) . . ?
C66 C55 C39 106.8(12) . . ?
C35 C55 C39 158(2) 6_565 . ?
C33 C55 C34 35(7) 6_565 6_565 ?
C36 C55 C34 130(3) 6_565 6_565 ?
C54 C55 C34 62.6(14) . 6_565 ?
C66 C55 C34 162(3) . 6_565 ?
C35 C55 C34 93.1(16) 6_565 6_565 ?
C39 C55 C34 65.6(17) . 6_565 ?
C33 C55 C38 110(5) 6_565 6_565 ?
C36 C55 C38 44(2) 6_565 6_565 ?
C54 C55 C38 143(3) . 6_565 ?
C66 C55 C38 82.2(12) . 6_565 ?
C35 C55 C38 173(3) 6_565 6_565 ?
C39 C55 C38 25.3(11) . 6_565 ?
C34 C55 C38 87.5(17) 6_565 6_565 ?
C6 C56 C53 88(2) 6_565 6_565 ?
C6 C56 C25 85(2) 6_565 . ?
C53 C56 C25 148(2) 6_565 . ?
C6 C56 C57 130(3) 6_565 . ?
C53 C56 C57 46.7(12) 6_565 . ?
C25 C56 C57 121.7(19) . . ?
C6 C56 C61 38(2) 6_565 . ?
C53 C56 C61 62.2(12) 6_565 . ?
C25 C56 C61 121.6(17) . . ?
C57 C56 C61 108.6(12) . . ?
C6 C56 C56 119(2) 6_565 6_565 ?
C53 C56 C56 119.9(12) 6_565 6_565 ?
C25 C56 C56 42.1(11) . 6_565 ?
C57 C56 C56 80.1(10) . 6_565 ?
C61 C56 C56 155.1(12) . 6_565 ?
C6 C56 C58 122(3) 6_565 6_565 ?
C53 C56 C58 46.0(9) 6_565 6_565 ?
C25 C56 C58 115.0(16) . 6_565 ?
C57 C56 C58 13.0(12) . 6_565 ?
C61 C56 C58 107.5(12) . 6_565 ?
C56 C56 C58 75.7(8) 6_565 6_565 ?
C58 C57 C53 105(3) 6_565 6_565 ?
C58 C57 C56 140(4) 6_565 . ?
C53 C57 C56 62.4(14) 6_565 . ?
C58 C57 C58 41(2) 6_565 . ?
C53 C57 C58 136(2) 6_565 . ?
C56 C57 C58 120(2) . . ?
C58 C57 C32 68(3) 6_565 . ?
C53 C57 C32 44.4(14) 6_565 . ?
C56 C57 C32 106.5(12) . . ?
C58 C57 C32 108.9(16) . . ?
C58 C57 C57 69(3) 6_565 6_565 ?
C53 C57 C57 146.2(18) 6_565 6_565 ?
C56 C57 C57 99.9(10) . 6_565 ?
C58 C57 C57 27.4(11) . 6_565 ?
C32 C57 C57 135.8(11) . 6_565 ?
C58 C57 C6 129(3) 6_565 6_565 ?
C53 C57 C6 48.5(13) 6_565 6_565 ?
C56 C57 C6 16.4(11) . 6_565 ?
C58 C57 C6 121.5(17) . 6_565 ?
C32 C57 C6 91.4(12) . 6_565 ?
C57 C57 C6 107.7(8) 6_565 6_565 ?
C58 C57 C52 24(2) 6_565 6_565 ?
C53 C57 C52 88.7(16) 6_565 6_565 ?
C56 C57 C52 143.3(16) . 6_565 ?
C58 C57 C52 64.9(11) . 6_565 ?
C32 C57 C52 46.6(11) . 6_565 ?
C57 C57 C52 92.3(8) 6_565 6_565 ?
C6 C57 C52 127.2(13) 6_565 6_565 ?
C57 C58 C58 111(3) 6_565 6_565 ?
C57 C58 C32 83(3) 6_565 6_565 ?
C58 C58 C32 162.5(14) 6_565 6_565 ?
C57 C58 C52 144(3) 6_565 . ?
C58 C58 C52 103.6(9) 6_565 . ?
C32 C58 C52 64.3(12) 6_565 . ?
C57 C58 C57 84(3) 6_565 . ?
C58 C58 C57 27.4(11) 6_565 . ?
C32 C58 C57 163(2) 6_565 . ?
C52 C58 C57 130.8(17) . . ?
C57 C58 C53 47(2) 6_565 . ?
C58 C58 C53 143.4(11) 6_565 . ?
C32 C58 C53 42.4(11) 6_565 . ?
C52 C58 C53 105.8(11) . . ?
C57 C58 C53 121.1(17) . . ?
C57 C58 C31 133(3) 6_565 6_565 ?
C58 C58 C31 115.6(8) 6_565 6_565 ?
C32 C58 C31 50.0(10) 6_565 6_565 ?
C52 C58 C31 16.8(12) . 6_565 ?
C57 C58 C31 142.9(16) . 6_565 ?
C53 C58 C31 90.1(12) . 6_565 ?
C57 C58 C52 156(3) 6_565 6_565 ?
C58 C58 C52 45.8(7) 6_565 6_565 ?
C32 C58 C52 120.7(15) 6_565 6_565 ?
C52 C58 C52 57.8(13) . 6_565 ?
C57 C58 C52 73.1(13) . 6_565 ?
C53 C58 C52 154.2(15) . 6_565 ?
C31 C58 C52 70.7(9) 6_565 6_565 ?
C57 C58 C56 27(2) 6_565 6_565 ?
C58 C58 C56 104.3(8) 6_565 6_565 ?
C32 C58 C56 83.7(13) 6_565 6_565 ?
C52 C58 C56 145.8(14) . 6_565 ?
C57 C58 C56 79.8(14) . 6_565 ?
C53 C58 C56 41.4(10) . 6_565 ?
C31 C58 C56 129.1(14) 6_565 6_565 ?
C52 C58 C56 145.7(14) 6_565 6_565 ?
C6 C61 C60 87(2) 6_565 . ?
C6 C61 C53 74.5(18) 6_565 6_565 ?
C60 C61 C53 152(2) . 6_565 ?
C6 C61 C56 27.9(18) 6_565 . ?
C60 C61 C56 112.3(17) . . ?
C53 C61 C56 55.4(12) 6_565 . ?
C6 C61 C35 124(2) 6_565 . ?
C60 C61 C35 133.0(18) . . ?
C53 C61 C35 52.0(13) 6_565 . ?
C56 C61 C35 107.4(12) . . ?
C6 C61 C69 68.4(19) 6_565 6_565 ?
C60 C61 C69 26.3(12) . 6_565 ?
C53 C61 C69 125.8(19) 6_565 6_565 ?
C56 C61 C69 96.3(18) . 6_565 ?
C35 C61 C69 128(2) . 6_565 ?
C6 C61 C66 113(3) 6_565 6_565 ?
C60 C61 C66 49.6(13) . 6_565 ?
C53 C61 C66 119.7(17) 6_565 6_565 ?
C56 C61 C66 138.2(19) . 6_565 ?
C35 C61 C66 83.9(16) . 6_565 ?
C69 C61 C66 49.9(11) 6_565 6_565 ?
C59 C62 C59 145(4) 6_565 . ?
C59 C62 C25 106(2) 6_565 . ?
C59 C62 C25 106.5(14) . . ?
C59 C62 C70 28(2) 6_565 . ?
C59 C62 C70 118(2) . . ?
C25 C62 C70 126.8(13) . . ?
C59 C62 C70 118(3) 6_565 6_565 ?
C59 C62 C70 28.1(14) . 6_565 ?
C25 C62 C70 126.8(13) . 6_565 ?
C70 C62 C70 91(3) . 6_565 ?
C68 C63 C65 37(3) 6_565 . ?
C68 C63 C67 81(3) 6_565 6_565 ?
C65 C63 C67 46.0(14) . 6_565 ?
C68 C63 C75 136(4) 6_565 . ?
C65 C63 C75 111(2) . . ?
C67 C63 C75 67.3(17) 6_565 . ?
C68 C63 C74 82(3) 6_565 . ?
C65 C63 C74 119(2) . . ?
C67 C63 C74 155(2) 6_565 . ?
C75 C63 C74 114.8(14) . . ?
C68 C63 C12 89(3) 6_565 6_565 ?
C65 C63 C12 125(2) . 6_565 ?
C67 C63 C12 151(2) 6_565 6_565 ?
C75 C63 C12 103.3(17) . 6_565 ?
C74 C63 C12 11.5(16) . 6_565 ?
C68 C63 C14 122(3) 6_565 6_565 ?
C65 C63 C14 92.6(16) . 6_565 ?
C67 C63 C14 48.4(12) 6_565 6_565 ?
C75 C63 C14 18.9(12) . 6_565 ?
C74 C63 C14 130.7(17) . 6_565 ?
C12 C63 C14 119(2) 6_565 6_565 ?
C71 C64 C70 159(5) 6_565 6_565 ?
C71 C64 C72 44(3) 6_565 . ?
C70 C64 C72 118(4) 6_565 . ?
C71 C64 C59 167(4) 6_565 . ?
C70 C64 C59 16(3) 6_565 . ?
C72 C64 C59 133.1(18) . . ?
C71 C64 C65 81(3) 6_565 . ?
C70 C64 C65 120(3) 6_565 . ?
C72 C64 C65 115.6(17) . . ?
C59 C64 C65 108.0 . . ?
C71 C64 C68 54(3) 6_565 6_565 ?
C70 C64 C68 146(3) 6_565 6_565 ?
C72 C64 C68 87.0(17) . 6_565 ?
C59 C64 C68 136.4(13) . 6_565 ?
C65 C64 C68 28.9(14) . 6_565 ?
C71 C64 C72 56(3) 6_565 6_565 ?
C70 C64 C72 106(4) 6_565 6_565 ?
C72 C64 C72 12.1(12) . 6_565 ?
C59 C64 C72 121.3(16) . 6_565 ?
C65 C64 C72 124.9(14) . 6_565 ?
C68 C64 C72 97.1(13) 6_565 6_565 ?
C71 C64 C69 155(4) 6_565 6_565 ?
C70 C64 C69 45(2) 6_565 6_565 ?
C72 C64 C69 147(2) . 6_565 ?
C59 C64 C69 36.2(9) . 6_565 ?
C65 C64 C69 75.1(10) . 6_565 ?
C68 C64 C69 101.5(16) 6_565 6_565 ?
C72 C64 C69 137.6(18) 6_565 6_565 ?
C68 C65 C67 101(3) 6_565 6_565 ?
C68 C65 C63 32(2) 6_565 . ?
C67 C65 C63 71.4(17) 6_565 . ?
C68 C65 C76 155(3) 6_565 . ?
C67 C65 C76 53.7(17) 6_565 . ?
C63 C65 C76 124.5(17) . . ?
C68 C65 C64 95(3) 6_565 . ?
C67 C65 C64 156.3(18) 6_565 . ?
C63 C65 C64 127.0(18) . . ?
C76 C65 C64 108.0 . . ?
C68 C65 C71 71(2) 6_565 6_565 ?
C67 C65 C71 169(3) 6_565 6_565 ?
C63 C65 C71 101.8(19) . 6_565 ?
C76 C65 C71 133.7(15) . 6_565 ?
C64 C65 C71 26.2(14) . 6_565 ?
C68 C65 C66 147(3) 6_565 6_565 ?
C67 C65 C66 52.6(15) 6_565 6_565 ?
C63 C65 C66 122.8(17) . 6_565 ?
C76 C65 C66 16.6(13) . 6_565 ?
C64 C65 C66 105.2(10) . 6_565 ?
C71 C65 C66 131.2(17) 6_565 6_565 ?
C68 C65 C70 115(3) 6_565 6_565 ?
C67 C65 C70 137(2) 6_565 6_565 ?
C63 C65 C70 146(2) . 6_565 ?
C76 C65 C70 87.7(10) . 6_565 ?
C64 C65 C70 20.7(10) . 6_565 ?
C71 C65 C70 46.9(11) 6_565 6_565 ?
C66 C65 C70 84.6(11) 6_565 6_565 ?
C66 C76 C67 108(3) 6_565 6_565 ?
C66 C76 C36 46(3) 6_565 . ?
C67 C76 C36 73.5(17) 6_565 . ?
C66 C76 C65 126(4) 6_565 . ?
C67 C76 C65 46.3(17) 6_565 . ?
C36 C76 C65 115.7(17) . . ?
C66 C76 C60 74(3) 6_565 . ?
C67 C76 C60 150.5(19) 6_565 . ?
C36 C76 C60 119.1(17) . . ?
C65 C76 C60 108.0 . . ?
C66 C76 C69 68(3) 6_565 6_565 ?
C67 C76 C69 127(2) 6_565 6_565 ?
C36 C76 C69 114(2) . 6_565 ?
C65 C76 C69 91.2(12) . 6_565 ?
C60 C76 C69 25.1(9) . 6_565 ?
C69 C60 C61 85(3) 6_565 . ?
C69 C60 C66 79(3) 6_565 6_565 ?
C61 C60 C66 82.3(16) . 6_565 ?
C69 C60 C59 54(3) 6_565 . ?
C61 C60 C59 120.8(16) . . ?
C66 C60 C59 120.8(16) 6_565 . ?
C69 C60 C76 86(3) 6_565 . ?
C61 C60 C76 109.2(15) . . ?
C66 C60 C76 27.2(13) 6_565 . ?
C59 C60 C76 108.0 . . ?
C69 C60 C6 61(3) 6_565 6_565 ?
C61 C60 C6 36.1(12) . 6_565 ?
C66 C60 C6 102.7(17) 6_565 6_565 ?
C59 C60 C6 84.7(15) . 6_565 ?
C76 C60 C6 127.9(14) . 6_565 ?
C69 C60 C70 46(3) 6_565 6_565 ?
C61 C60 C70 126.1(17) . 6_565 ?
C66 C60 C70 102.9(15) 6_565 6_565 ?
C59 C60 C70 18.3(10) . 6_565 ?
C76 C60 C70 90.2(10) . 6_565 ?
C6 C60 C70 92.4(15) 6_565 6_565 ?
C70 C59 C69 105(3) 6_565 6_565 ?
C70 C59 C62 89(3) 6_565 . ?
C69 C59 C62 113(2) 6_565 . ?
C70 C59 C64 19(3) 6_565 . ?
C69 C59 C64 97.8(13) 6_565 . ?
C62 C59 C64 107.2(18) . . ?
C70 C59 C60 122(3) 6_565 . ?
C69 C59 C60 26.7(13) 6_565 . ?
C62 C59 C60 129.0(19) . . ?
C64 C59 C60 108.0 . . ?
C76 C66 C36 106(6) 6_565 6_565 ?
C76 C66 C60 79(7) 6_565 6_565 ?
C36 C66 C60 166(4) 6_565 6_565 ?
C76 C66 C69 86(5) 6_565 . ?
C36 C66 C69 163(4) 6_565 . ?
C60 C66 C69 26.6(18) 6_565 . ?
C76 C66 C55 149(6) 6_565 . ?
C36 C66 C55 42.7(18) 6_565 . ?
C60 C66 C55 130(3) 6_565 . ?
C69 C66 C55 125(2) . . ?
C76 C66 C67 48(6) 6_565 . ?
C36 C66 C67 71.8(18) 6_565 . ?
C60 C66 C67 119(3) 6_565 . ?
C69 C66 C67 110.8(17) . . ?
C55 C66 C67 108.9(12) . . ?
C76 C66 C61 126(7) 6_565 6_565 ?
C36 C66 C61 123(2) 6_565 6_565 ?
C60 C66 C61 48(3) 6_565 6_565 ?
C69 C66 C61 51.7(13) . 6_565 ?
C55 C66 C61 82.4(15) . 6_565 ?
C67 C66 C61 162(2) . 6_565 ?
C76 C66 C65 38(4) 6_565 6_565 ?
C36 C66 C65 105(3) 6_565 6_565 ?
C60 C66 C65 88(4) 6_565 6_565 ?
C69 C66 C65 78(2) . 6_565 ?
C55 C66 C65 135(2) . 6_565 ?
C67 C66 C65 33(2) . 6_565 ?
C61 C66 C65 129(2) 6_565 6_565 ?
C76 C66 C33 150(6) 6_565 6_565 ?
C36 C66 C33 44.3(16) 6_565 6_565 ?
C60 C66 C33 128(3) 6_565 6_565 ?
C69 C66 C33 124.2(18) . 6_565 ?
C55 C66 C33 4(2) . 6_565 ?
C67 C66 C33 112.3(14) . 6_565 ?
C61 C66 C33 79.9(12) 6_565 6_565 ?
C65 C66 C33 140(2) 6_565 6_565 ?
C65 C67 C76 80(4) 6_565 6_565 ?
C65 C67 C63 63(4) 6_565 6_565 ?
C76 C67 C63 142(4) 6_565 6_565 ?
C65 C67 C68 34(3) 6_565 . ?
C76 C67 C68 114(4) 6_565 . ?
C63 C67 C68 29.6(14) 6_565 . ?
C65 C67 C14 145(4) 6_565 . ?
C76 C67 C14 130(4) 6_565 . ?
C63 C67 C14 88.2(18) 6_565 . ?
C68 C67 C14 113(2) . . ?
C65 C67 C66 94(4) 6_565 . ?
C76 C67 C66 25(4) 6_565 . ?
C63 C67 C66 154(2) 6_565 . ?
C68 C67 C66 124.8(18) . . ?
C14 C67 C66 108.6(12) . . ?
C65 C67 C75 117(4) 6_565 6_565 ?
C76 C67 C75 161(4) 6_565 6_565 ?
C63 C67 C75 56.7(11) 6_565 6_565 ?
C68 C67 C75 82.8(18) . 6_565 ?
C14 C67 C75 31.5(14) . 6_565 ?
C66 C67 C75 137.7(16) . 6_565 ?
C65 C67 C36 134(4) 6_565 6_565 ?
C76 C67 C36 60(4) 6_565 6_565 ?
C63 C67 C36 156(2) 6_565 6_565 ?
C68 C67 C36 156(2) . 6_565 ?
C14 C67 C36 69.7(14) . 6_565 ?
C66 C67 C36 40.5(13) . 6_565 ?
C75 C67 C36 100.9(16) 6_565 6_565 ?
C65 C67 C38 150(3) 6_565 6_565 ?
C76 C67 C38 111(4) 6_565 6_565 ?
C63 C67 C38 105.9(17) 6_565 6_565 ?
C68 C67 C38 126(2) . 6_565 ?
C14 C67 C38 20.1(12) . 6_565 ?
C66 C67 C38 88.6(14) . 6_565 ?
C75 C67 C38 50.2(11) 6_565 6_565 ?
C36 C67 C38 50.8(10) 6_565 6_565 ?
C63 C68 C65 112(5) 6_565 6_565 ?
C63 C68 C71 167(4) 6_565 . ?
C65 C68 C71 76(4) 6_565 . ?
C63 C68 C67 69(3) 6_565 . ?
C65 C68 C67 45(4) 6_565 . ?
C71 C68 C67 120(2) . . ?
C63 C68 C74 69(3) 6_565 6_565 ?
C65 C68 C74 176(5) 6_565 6_565 ?
C71 C68 C74 104(2) . 6_565 ?
C67 C68 C74 134(2) . 6_565 ?
C63 C68 C12 65(3) 6_565 . ?
C65 C68 C12 167(6) 6_565 . ?
C71 C68 C12 110(2) . . ?
C67 C68 C12 127(2) . . ?
C74 C68 C12 9.1(17) 6_565 . ?
C63 C68 C64 167(4) 6_565 6_565 ?
C65 C68 C64 56(4) 6_565 6_565 ?
C71 C68 C64 21.8(12) . 6_565 ?
C67 C68 C64 99.0(16) . 6_565 ?
C74 C68 C64 124(2) 6_565 6_565 ?
C12 C68 C64 128(2) . 6_565 ?
C63 C68 C75 29(3) 6_565 6_565 ?
C65 C68 C75 95(5) 6_565 6_565 ?
C71 C68 C75 164.2(19) . 6_565 ?
C67 C68 C75 50.2(13) . 6_565 ?
C74 C68 C75 84.1(16) 6_565 6_565 ?
C12 C68 C75 77.0(15) . 6_565 ?
C64 C68 C75 144.1(18) 6_565 6_565 ?
C60 C69 C59 99(8) 6_565 6_565 ?
C60 C69 C6 96(6) 6_565 . ?
C59 C69 C6 105(3) 6_565 . ?
C60 C69 C66 75(5) 6_565 . ?
C59 C69 C66 143(3) 6_565 . ?
C6 C69 C66 112.5(18) . . ?
C60 C69 C61 69(7) 6_565 6_565 ?
C59 C69 C61 135(3) 6_565 6_565 ?
C6 C69 C61 38.8(12) . 6_565 ?
C66 C69 C61 78.4(16) . 6_565 ?
C60 C69 C70 116(7) 6_565 . ?
C59 C69 C70 26(3) 6_565 . ?
C6 C69 C70 120(2) . . ?
C66 C69 C70 123.9(19) . . ?
C61 C69 C70 158(2) 6_565 . ?
C60 C69 C76 69(3) 6_565 6_565 ?
C59 C69 C76 117(5) 6_565 6_565 ?
C6 C69 C76 137(4) . 6_565 ?
C66 C69 C76 26(3) . 6_565 ?
C61 C69 C76 99(3) 6_565 6_565 ?
C70 C69 C76 103(3) . 6_565 ?
C60 C69 C64 114(7) 6_565 6_565 ?
C59 C69 C64 46(2) 6_565 6_565 ?
C6 C69 C64 139(2) . 6_565 ?
C66 C69 C64 102.0(16) . 6_565 ?
C61 C69 C64 176.8(19) 6_565 6_565 ?
C70 C69 C64 21.9(13) . 6_565 ?
C76 C69 C64 82(3) 6_565 6_565 ?
C59 C70 C64 145(6) 6_565 6_565 ?
C59 C70 C71 152(5) 6_565 . ?
C64 C70 C71 9(2) 6_565 . ?
C59 C70 C62 63(3) 6_565 . ?
C64 C70 C62 151(4) 6_565 . ?
C71 C70 C62 143(3) . . ?
C59 C70 C69 48(4) 6_565 . ?
C64 C70 C69 113(3) 6_565 . ?
C71 C70 C69 122(2) . . ?
C62 C70 C69 88.1(19) . . ?
C59 C70 C60 40(3) 6_565 6_565 ?
C64 C70 C60 112(4) 6_565 6_565 ?
C71 C70 C60 121(2) . 6_565 ?
C62 C70 C60 94.1(19) . 6_565 ?
C69 C70 C60 18(2) . 6_565 ?
C59 C70 C72 169(5) 6_565 6_565 ?
C64 C70 C72 41(2) 6_565 6_565 ?
C71 C70 C72 32.6(16) . 6_565 ?
C62 C70 C72 111(2) . 6_565 ?
C69 C70 C72 142.3(17) . 6_565 ?
C60 C70 C72 150(3) 6_565 6_565 ?
C59 C70 C65 112(4) 6_565 6_565 ?
C64 C70 C65 39(3) 6_565 6_565 ?
C71 C70 C65 49(2) . 6_565 ?
C62 C70 C65 155(3) . 6_565 ?
C69 C70 C65 74(2) . 6_565 ?
C60 C70 C65 73.9(18) 6_565 6_565 ?
C72 C70 C65 76.9(18) 6_565 6_565 ?
C64 C71 C72 110(4) 6_565 6_565 ?
C64 C71 C70 11(3) 6_565 . ?
C72 C71 C70 100(3) 6_565 . ?
C64 C71 C68 104(3) 6_565 . ?
C72 C71 C68 121(3) 6_565 . ?
C70 C71 C68 115.3(19) . . ?
C64 C71 C65 73(3) 6_565 6_565 ?
C72 C71 C65 145(4) 6_565 6_565 ?
C70 C71 C65 84(3) . 6_565 ?
C68 C71 C65 33(3) . 6_565 ?
C64 C71 C72 104(4) 6_565 . ?
C72 C71 C72 6.6(11) 6_565 . ?
C70 C71 C72 94(2) . . ?
C68 C71 C72 125(2) . . ?
C65 C71 C72 145(3) 6_565 . ?
C64 C71 C73 146(4) 6_565 6_565 ?
C72 C71 C73 48.9(18) 6_565 6_565 ?
C70 C71 C73 142(2) . 6_565 ?
C68 C71 C73 76.3(18) . 6_565 ?
C65 C71 C73 109(3) 6_565 6_565 ?
C72 C71 C73 55.1(13) . 6_565 ?
C72 C72 C71 161(2) 6_565 6_565 ?
C72 C72 C73 101.1(14) 6_565 . ?
C71 C72 C73 97(3) 6_565 . ?
C72 C72 C64 135.2(14) 6_565 . ?
C71 C72 C64 25.7(19) 6_565 . ?
C73 C72 C64 119(2) . . ?
C72 C72 C71 12.7(14) 6_565 . ?
C71 C72 C71 148(4) 6_565 . ?
C73 C72 C71 113(2) . . ?
C64 C72 C71 123(2) . . ?
C72 C72 C73 59.4(12) 6_565 6_565 ?
C71 C72 C73 138(3) 6_565 6_565 ?
C73 C72 C73 41.6(17) . 6_565 ?
C64 C72 C73 154.2(17) . 6_565 ?
C71 C72 C73 71.4(17) . 6_565 ?
C72 C72 C64 32.8(11) 6_565 6_565 ?
C71 C72 C64 128(3) 6_565 6_565 ?
C73 C72 C64 129.3(19) . 6_565 ?
C64 C72 C64 102(2) . 6_565 ?
C71 C72 C64 20.2(13) . 6_565 ?
C73 C72 C64 89.2(17) 6_565 6_565 ?
C72 C72 C70 113.8(13) 6_565 6_565 ?
C71 C72 C70 46.9(18) 6_565 6_565 ?
C73 C72 C70 138(2) . 6_565 ?
C64 C72 C70 21.5(15) . 6_565 ?
C71 C72 C70 101(2) . 6_565 ?
C73 C72 C70 157.6(15) 6_565 6_565 ?
C64 C72 C70 81.1(15) 6_565 6_565 ?
C73 C73 C11 87.9(15) 6_565 6_565 ?
C73 C73 C72 78.9(14) 6_565 . ?
C11 C73 C72 158.5(18) 6_565 . ?
C73 C73 C74 151.2(13) 6_565 . ?
C11 C73 C74 66.7(18) 6_565 . ?
C72 C73 C74 120(2) . . ?
C73 C73 C12 140.1(13) 6_565 6_565 ?
C11 C73 C12 57.2(14) 6_565 6_565 ?
C72 C73 C12 127(2) . 6_565 ?
C74 C73 C12 11.1(18) . 6_565 ?
C73 C73 C72 59.4(12) 6_565 6_565 ?
C11 C73 C72 143(2) 6_565 6_565 ?
C72 C73 C72 19.5(19) . 6_565 ?
C74 C73 C72 137.9(17) . 6_565 ?
C12 C73 C72 141.8(18) 6_565 6_565 ?
C73 C73 C11 51.5(11) 6_565 . ?
C11 C73 C11 36.4(18) 6_565 . ?
C72 C73 C11 128.0(19) . . ?
C74 C73 C11 102.1(18) . . ?
C12 C73 C11 91.8(19) 6_565 . ?
C72 C73 C11 109.1(18) 6_565 . ?
C73 C73 C71 112.8(12) 6_565 6_565 ?
C11 C73 C71 151(2) 6_565 6_565 ?
C72 C73 C71 34.1(15) . 6_565 ?
C74 C73 C71 87.3(16) . 6_565 ?
C12 C73 C71 95.4(17) 6_565 6_565 ?
C72 C73 C71 53.6(13) 6_565 6_565 ?
C11 C73 C71 156.1(15) . 6_565 ?
C12 C74 C63 109(7) 6_565 . ?
C12 C74 C9 26(8) 6_565 . ?
C63 C74 C9 99.2(12) . . ?
C12 C74 C73 111(8) 6_565 . ?
C63 C74 C73 119(2) . . ?
C9 C74 C73 134(2) . . ?
C12 C74 C68 125(9) 6_565 6_565 ?
C63 C74 C68 29.1(14) . 6_565 ?
C9 C74 C68 124.8(18) . 6_565 ?
C73 C74 C68 90.2(18) . 6_565 ?
C12 C74 C11 64(7) 6_565 6_565 ?
C63 C74 C11 159(2) . 6_565 ?
C9 C74 C11 82(2) . 6_565 ?
C73 C74 C11 53.0(15) . 6_565 ?
C68 C74 C11 137(2) 6_565 6_565 ?
C12 C74 C15 32(6) 6_565 6_565 ?
C63 C74 C15 81.5(13) . 6_565 ?
C9 C74 C15 19.8(12) . 6_565 ?
C73 C74 C15 141(2) . 6_565 ?
C68 C74 C15 105.4(19) 6_565 6_565 ?
C11 C74 C15 95.1(18) 6_565 6_565 ?
C14 C75 C19 95(3) 6_565 6_565 ?
C14 C75 C8 125(3) 6_565 . ?
C19 C75 C8 29.9(18) 6_565 . ?
C14 C75 C63 128(3) 6_565 . ?
C19 C75 C63 134(2) 6_565 . ?
C8 C75 C63 104.7(13) . . ?
C14 C75 C38 11(4) 6_565 . ?
C19 C75 C38 91(2) 6_565 . ?
C8 C75 C38 119.1(19) . . ?
C63 C75 C38 128(2) . . ?
C14 C75 C67 72(2) 6_565 6_565 ?
C19 C75 C67 161(4) 6_565 6_565 ?
C8 C75 C67 156(2) . 6_565 ?
C63 C75 C67 56.0(15) . 6_565 ?
C38 C75 C67 73.9(15) . 6_565 ?
C14 C75 C15 146(4) 6_565 6_565 ?
C19 C75 C15 55.1(17) 6_565 6_565 ?
C8 C75 C15 25.8(12) . 6_565 ?
C63 C75 C15 79.2(13) . 6_565 ?
C38 C75 C15 137(2) . 6_565 ?
C67 C75 C15 131(2) 6_565 6_565 ?
C14 C75 C68 117(3) 6_565 6_565 ?
C19 C75 C68 138(3) 6_565 6_565 ?
C8 C75 C68 110.8(15) . 6_565 ?
C63 C75 C68 14.7(14) . 6_565 ?
C38 C75 C68 115.6(19) . 6_565 ?
C67 C75 C68 46.9(10) 6_565 6_565 ?
C15 C75 C68 85.1(15) 6_565 6_565 ?
C5 C77 C5 65.9(14) 6_565 . ?
C5 C77 C4 122.3(14) 6_565 6_565 ?
C5 C77 C4 159.9(18) . 6_565 ?
C5 C77 C4 159.9(18) 6_565 . ?
C5 C77 C4 122.3(14) . . ?
C4 C77 C4 44(2) 6_565 . ?
C5 C77 C78 107.8(12) 6_565 6_565 ?
C5 C77 C78 43.8(10) . 6_565 ?
C4 C77 C78 120.3(15) 6_565 6_565 ?
C4 C77 C78 78.6(13) . 6_565 ?
C5 C77 C78 43.8(10) 6_565 . ?
C5 C77 C78 107.8(12) . . ?
C4 C77 C78 78.6(13) 6_565 . ?
C4 C77 C78 120.3(15) . . ?
C78 C77 C78 141.8(16) 6_565 . ?
C1 C78 C5 93(2) 6_565 6_565 ?
C1 C78 C3 73.8(17) 6_565 . ?
C5 C78 C3 166.7(18) 6_565 . ?
C1 C78 C28 51.3(15) 6_565 . ?
C5 C78 C28 44.2(14) 6_565 . ?
C3 C78 C28 122.9(14) . . ?
C1 C78 C77 155(2) 6_565 . ?
C5 C78 C77 67.4(10) 6_565 . ?
C3 C78 C77 125.0(16) . . ?
C28 C78 C77 105.2(12) . . ?
C1 C78 C44 65.0(15) 6_565 6_565 ?
C5 C78 C44 153(2) 6_565 6_565 ?
C3 C78 C44 16.7(13) . 6_565 ?
C28 C78 C44 109.5(13) . 6_565 ?
C77 C78 C44 128.2(16) . 6_565 ?
C1 C78 C4 145(2) 6_565 6_565 ?
C5 C78 C4 117.9(14) 6_565 6_565 ?
C3 C78 C4 74.5(14) . 6_565 ?
C28 C78 C4 146.9(15) . 6_565 ?
C77 C78 C4 50.5(9) . 6_565 ?
C44 C78 C4 80.5(13) 6_565 6_565 ?
N2D Ni1D N2D 177.61(14) . 6_565 ?
N2D Ni1D N1D 90.02(6) . . ?
N2D Ni1D N1D 90.01(6) 6_565 . ?
N2D Ni1D N3D 89.95(6) . . ?
N2D Ni1D N3D 89.95(6) 6_565 . ?
N1D Ni1D N3D 178.33(13) . . ?
C13D N2D C6D 104.0(3) . . ?
C13D N2D Ni1D 127.9(2) . . ?
C6D N2D Ni1D 128.1(2) . . ?
C1D C2D C3D 112.4(3) . . ?
C4D N3D C4D 104.6(4) 6_565 . ?
C4D N3D Ni1D 127.70(18) 6_565 . ?
C4D N3D Ni1D 127.70(18) . . ?
C5D C4D N3D 124.8(3) . . ?
C5D C4D C3D 124.4(3) . . ?
N3D C4D C3D 110.8(3) . . ?
C4D C5D C6D 125.1(3) . . ?
C5D C6D N2D 124.3(3) . . ?
C5D C6D C7D 124.4(3) . . ?
N2D C6D C7D 111.3(3) . . ?
C10D C7D C6D 106.7(3) . . ?
C10D C7D C8D 129.3(3) . . ?
C6D C7D C8D 123.9(3) . . ?
C7D C8D C9D 112.8(4) . . ?
C7D C10D C13D 106.5(3) . . ?
C7D C10D C11D 129.1(3) . . ?
C13D C10D C11D 124.3(3) . . ?
C12D C11D C10D 113.1(4) . . ?
C14D C13D N2D 124.8(3) . . ?
C14D C13D C10D 123.7(3) . . ?
N2D C13D C10D 111.5(3) . . ?
C15D C14D C13D 124.8(3) . . ?
C14D C15D N1D 124.6(3) . . ?
C14D C15D C16D 124.4(3) . . ?
N1D C15D C16D 110.9(3) . . ?
C16D C16D C15D 106.97(19) 6_565 . ?
C16D C16D C17D 128.5(2) 6_565 . ?
C15D C16D C17D 124.5(3) . . ?
C16D C17D C18D 112.3(3) . . ?
C3D C3D C4D 106.92(19) 6_565 . ?
C3D C3D C2D 128.7(2) 6_565 . ?
C4D C3D C2D 124.3(3) . . ?
C15D N1D C15D 104.2(3) 6_565 . ?
C15D N1D Ni1D 127.90(17) 6_565 . ?
C15D N1D Ni1D 127.90(17) . . ?
C2E C1E C6E 118.7(9) . . ?
C1E C2E C3E 121.1(9) . . ?
C4E C3E C2E 120.5(8) . . ?
C3E C4E C5E 119.4(9) . . ?
C6E C5E C4E 118.8(10) . . ?
C1E C6E C5E 121.4(10) . . ?
C2B C1B C6B 120.0 . . ?
C4B C2B C1B 120.0 . . ?
C2B C4B C3B 120.0 . . ?
C5B C3B C4B 120.0 . . ?
C3B C5B C6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
 
_refine_diff_density_max    0.564
_refine_diff_density_min   -0.600
_refine_diff_density_rms    0.090



#==END
data_publication_text
_publ_contact_author_name        'Xing LU'
_publ_contact_author_address  
;School of Materials Science and Egineering
Huazhong University of Science and Technology
1037 Luoyu Road,Wuhan 430074,China
;
_publ_contact_author_email       lux@hust.edu.cn
_publ_contact_author_phone       +86-27-87557904
_publ_contact_author_fax         +86-27-87557904
 
data_C78-II

_vrf_PLAT029_C78-II
;
PROBLEM:  diffrn_measured_fraction_theta_full value Low . 0.894 Why?
RESPONSE: Our data were obtained at Shanghai Synchrotron Radiation Facility 
(SSRF), where the measurement method is psi scans, which may cause some 
angular diffraction points to be lost.
;
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
'C78 C36 H44 N4 Ni C6 H6 2(C3 H3)' 
_chemical_formula_sum
 'C126 H56 N4 Ni' 
_chemical_formula_weight          1684.45

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0032   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0032
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1203   0.1179
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni'  'Ni'   0.3453   1.0604
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            12
_space_group_name_H-M_alt         'C 2/m'
_space_group_name_Hall            '-C 2y'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
 
_cell_length_a                    25.412(4)
_cell_length_b                    15.089(3)
_cell_length_c                    19.729(4)
_cell_angle_alpha                 90
_cell_angle_beta                  93.213(4)
_cell_angle_gamma                 90
_cell_volume                      7553(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     512
_cell_measurement_theta_min       5.799
_cell_measurement_theta_max       47.050
 
_exptl_crystal_description        block	
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.481          
_exptl_crystal_F_000              3472
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.08
_exptl_crystal_size_mid           0.07
_exptl_crystal_size_min           0.06
_exptl_absorpt_coefficient_mu     0.298
_shelx_estimated_absorpt_T_min    0.976
_shelx_estimated_absorpt_T_max    0.982
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min    0.5196
_exptl_absorpt_correction_T_max   0.7451
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.68889
_diffrn_radiation_type            synchrotron
_diffrn_source                    'SSRF, Beamline BL17B'
_diffrn_measurement_device_type    'CCD MX300-HE'
_diffrn_measurement_method        'psi scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             34320
_diffrn_reflns_av_unetI/netI      0.0401
_diffrn_reflns_av_R_equivalents   0.0527
_diffrn_reflns_limit_h_min        -30
_diffrn_reflns_limit_h_max        30
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          1.522
_diffrn_reflns_theta_max          24.550
_diffrn_reflns_theta_full         24.414
_diffrn_measured_fraction_theta_max   0.887
_diffrn_measured_fraction_theta_full  0.894
_diffrn_reflns_Laue_measured_fraction_max    0.887
_diffrn_reflns_Laue_measured_fraction_full   0.894
_diffrn_reflns_point_group_measured_fraction_max   0.887
_diffrn_reflns_point_group_measured_fraction_full  0.894
_reflns_number_total              6408
_reflns_number_gt                 5509
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2381P)²+4.4697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.025(2)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6408
_refine_ls_number_parameters      957
_refine_ls_number_restraints      3088
_refine_ls_R_factor_all           0.1013
_refine_ls_R_factor_gt            0.0950
_refine_ls_wR_factor_ref          0.2832
_refine_ls_wR_factor_gt           0.2662
_refine_ls_goodness_of_fit_ref    1.045
_refine_ls_restrained_S_all       1.182
_refine_ls_shift/su_max           0.018
_refine_ls_shift/su_mean          0.001
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C4 C 0.6535(10) 0.3591(17) 0.8374(13) 0.198(10) Uani 0.5 1 d D U P A 1
C5 C 0.6153(8) 0.3359(15) 0.7835(12) 0.160(8) Uani 0.5 1 d D U P A 1
C17 C 0.6125(8) 0.2980(13) 0.6621(10) 0.170(8) Uani 0.5 1 d D U P A 1
C10 C 0.6324(8) 0.2845(15) 0.7295(10) 0.186(9) Uani 0.5 1 d D U P A 1
C21 C 0.6842(8) 0.2522(16) 0.7293(10) 0.204(10) Uani 0.5 1 d D U P A 1
C20 C 0.8215(9) 0.465(2) 0.8558(12) 0.209(11) Uani 0.5 1 d D U P A 1
C19 C 0.5724(11) 0.6443(15) 0.7049(13) 0.248(13) Uani 0.5 1 d D U P A 1
C2 C 0.8464(9) 0.5000 0.8129(13) 0.269(11) Uani 1 2 d DS TU P A 1
C1 C 0.6111(10) 0.707(2) 0.7191(13) 0.257(13) Uani 0.5 1 d D U P A 1
C7 C 0.5664(14) 0.5644(18) 0.7414(13) 0.233(13) Uani 0.5 1 d D U P A 1
C8 C 0.5991(15) 0.550(2) 0.8021(18) 0.250(12) Uani 0.5 1 d D U P A 1
C3 C 0.5994(11) 0.4804(19) 0.8170(14) 0.200(10) Uani 0.5 1 d D U P A 1
C6 C 0.5823(10) 0.4115(18) 0.7694(14) 0.200(10) Uani 0.5 1 d D U P A 1
C23 C 0.5598(12) 0.414(2) 0.712(2) 0.190(9) Uani 0.5 1 d . U P A 1
C22 C 0.5472(8) 0.5000 0.6947(15) 0.235(9) Uani 1 2 d DS TU P A 1
C9 C 0.6326(9) 0.6208(19) 0.8244(12) 0.218(11) Uani 0.5 1 d D U P A 1
C11 C 0.6764(8) 0.5917(11) 0.8677(10) 0.155(7) Uani 0.5 1 d D U P A 1
C12 C 0.6415(9) 0.6937(18) 0.7797(11) 0.216(11) Uani 0.5 1 d D U P A 1
C13 C 0.7217(9) 0.6415(16) 0.8593(13) 0.189(11) Uani 0.5 1 d D U P A 1
C14 C 0.5911(9) 0.5329(13) 0.5212(12) 0.214(11) Uani 0.5 1 d D U P A 1
C15 C 0.5604(8) 0.5000 0.5723(11) 0.277(11) Uani 1 2 d DS TU P A 1
C16 C 0.6070(9) 0.6216(16) 0.5308(13) 0.238(13) Uani 0.5 1 d D U P A 1
C18 C 0.5478(6) 0.5371(14) 0.6295(12) 0.199(10) Uani 0.5 1 d D U P A 1
C24 C 0.7186(13) 0.401(3) 0.511(2) 0.265(13) Uani 0.5 1 d D U P A 1
C25 C 0.6778(12) 0.490(2) 0.4875(10) 0.246(10) Uani 0.5 1 d D U P A 1
C26 C 0.6281(10) 0.4667(16) 0.5037(9) 0.235(12) Uani 0.5 1 d D U P A 1
C27 C 0.6171(12) 0.3888(17) 0.5430(14) 0.247(12) Uani 0.5 1 d D U P A 1
C28 C 0.6541(9) 0.2759(15) 0.6210(10) 0.219(10) Uani 0.5 1 d D U P A 1
C29 C 0.6567(9) 0.3272(15) 0.5626(10) 0.248(12) Uani 0.5 1 d D U P A 1
C30 C 0.7095(9) 0.3228(18) 0.5443(12) 0.262(12) Uani 0.5 1 d D U P A 1
C31 C 0.5745(10) 0.3598(16) 0.6452(13) 0.212(10) Uani 0.5 1 d D U P A 1
C32 C 0.5718(7) 0.4069(11) 0.5808(12) 0.215(11) Uani 0.5 1 d D U P A 1
C33 C 0.6926(10) 0.5776(18) 0.4978(11) 0.213(11) Uani 0.5 1 d D U P A 1
C34 C 0.6591(9) 0.6421(15) 0.5182(9) 0.217(11) Uani 0.5 1 d D U P A 1
C35 C 0.7717(12) 0.4183(16) 0.5241(14) 0.276(13) Uani 0.5 1 d D U P A 1
C36 C 0.7471(12) 0.576(2) 0.5136(12) 0.242(11) Uani 0.5 1 d D U P A 1
C37 C 0.7938(9) 0.3594(17) 0.5719(15) 0.264(9) Uani 0.5 1 d D U P A 1
C38 C 0.8311(10) 0.3833(16) 0.6253(12) 0.254(9) Uani 0.5 1 d D U P A 1
C39 C 0.8282(10) 0.3308(17) 0.6842(12) 0.255(9) Uani 0.5 1 d D U P A 1
C40 C 0.6977(8) 0.2487(16) 0.6615(11) 0.216(11) Uani 0.5 1 d D U P A 1
C41 C 0.7507(9) 0.2537(17) 0.6438(12) 0.243(12) Uani 0.5 1 d D U P A 1
C42 C 0.7544(9) 0.2986(16) 0.5831(13) 0.266(9) Uani 0.5 1 d D U P A 1
C43 C 0.7870(10) 0.2715(18) 0.6967(10) 0.224(11) Uani 0.5 1 d D U P A 1
C44 C 0.7640(11) 0.649(2) 0.5593(11) 0.238(11) Uani 0.5 1 d D U P A 1
C45 C 0.7257(9) 0.7074(15) 0.5904(10) 0.211(10) Uani 0.5 1 d D U P A 1
C46 C 0.6748(9) 0.7109(16) 0.5633(12) 0.240(12) Uani 0.5 1 d D U P A 1
C47 C 0.6332(10) 0.7278(17) 0.6045(12) 0.250(13) Uani 0.5 1 d D U P A 1
C48 C 0.6427(10) 0.7487(19) 0.6729(11) 0.238(12) Uani 0.5 1 d D U P A 1
C49 C 0.7812(12) 0.713(2) 0.7049(13) 0.259(11) Uani 0.5 1 d D U P A 1
C50 C 0.7370(10) 0.7365(16) 0.6600(12) 0.245(12) Uani 0.5 1 d D U P A 1
C51 C 0.6946(10) 0.756(3) 0.7017(12) 0.229(12) Uani 0.5 1 d D U P A 1
C52 C 0.7719(12) 0.7023(19) 0.7772(15) 0.254(12) Uani 0.5 1 d D U P A 1
C53 C 0.7274(10) 0.7110(17) 0.8140(14) 0.266(13) Uani 0.5 1 d D U P A 1
C54 C 0.6884(11) 0.7394(19) 0.7708(12) 0.226(12) Uani 0.5 1 d D U P A 1
C55 C 0.8121(13) 0.636(3) 0.6030(16) 0.285(13) Uani 0.5 1 d D U P A 1
C56 C 0.8494(7) 0.5920(11) 0.7152(13) 0.257(12) Uani 0.5 1 d D U P A 1
C57 C 0.8212(11) 0.657(2) 0.6736(14) 0.292(13) Uani 0.5 1 d D U P A 1
C58 C 0.8476(7) 0.4703(17) 0.6329(13) 0.230(11) Uani 0.5 1 d D U P A 1
C59 C 0.8276(10) 0.5339(19) 0.5808(14) 0.258(13) Uani 0.5 1 d D U P A 1
C60 C 0.8651(6) 0.5000 0.6969(14) 0.252(10) Uani 1 2 d DS TU P A 1
C61 C 0.8414(7) 0.5909(10) 0.7880(12) 0.225(11) Uani 0.5 1 d D U P A 1
C62 C 0.8019(10) 0.640(2) 0.8163(15) 0.256(13) Uani 0.5 1 d D U P A 1
C63 C 0.8126(9) 0.3304(17) 0.7968(12) 0.213(10) Uani 0.5 1 d D U P A 1
C64 C 0.8449(8) 0.3635(12) 0.7476(13) 0.215(10) Uani 0.5 1 d D U P A 1
C65 C 0.8663(8) 0.4492(11) 0.7579(13) 0.243(12) Uani 0.5 1 d D U P A 1
C66 C 0.8014(11) 0.378(2) 0.8451(14) 0.217(11) Uani 0.5 1 d D U P A 1
C67 C 0.7203(8) 0.2755(15) 0.7813(10) 0.170(8) Uani 0.5 1 d D U P A 1
C68 C 0.7743(8) 0.2742(12) 0.7659(10) 0.138(6) Uani 0.5 1 d D U P A 1
C69 C 0.7504(10) 0.3753(18) 0.8715(14) 0.165(8) Uani 0.5 1 d D U P A 1
C70 C 0.7029(9) 0.3286(17) 0.8363(11) 0.172(9) Uani 0.5 1 d D U P A 1
C71 C 0.7723(10) 0.6066(19) 0.8673(18) 0.218(12) Uani 0.5 1 d D U P A 1
C72 C 0.7811(11) 0.5175(16) 0.8843(12) 0.215(10) Uani 0.5 1 d D U P A 1
C73 C 0.7369(9) 0.4630(16) 0.8910(7) 0.181(9) Uani 0.5 1 d D U P A 1
C74 C 0.6861(9) 0.5000 0.8858(8) 0.180(6) Uani 1 2 d DS TU P A 1
C75 C 0.6455(10) 0.4496(16) 0.8557(10) 0.178(9) Uani 0.5 1 d D U P A 1
C76 C 0.7899(13) 0.5000 0.5308(12) 0.280(11) Uani 1 2 d DS TU P A 1
C77 C 0.5601(12) 0.6283(16) 0.6355(12) 0.253(13) Uani 0.5 1 d D U P A 1
C78 C 0.5954(10) 0.6629(19) 0.5909(14) 0.277(13) Uani 0.5 1 d D U P A 1
Ni1D Ni 0.52102(2) 0.5000 0.91600(2) 0.0406(3) Uani 1 2 d S T P B 7
C1D C 0.4126(2) 0.3547(3) 0.6531(2) 0.0878(13) Uani 1 1 d . U . B 7
H1DA H 0.3916 0.3141 0.6238 0.132 Uiso 1 1 calc R U . B 7
H1DB H 0.4422 0.3224 0.6754 0.132 Uiso 1 1 calc R U . B 7
H1DC H 0.4261 0.4028 0.6256 0.132 Uiso 1 1 calc R U . B 7
N2D N 0.52195(8) 0.3700(2) 0.91465(11) 0.0450(7) Uani 1 1 d . . . B 7
C2D C 0.37864(16) 0.3927(3) 0.7060(2) 0.0702(10) Uani 1 1 d . U . B 7
H2DA H 0.3487 0.4248 0.6830 0.084 Uiso 1 1 calc R U . B 7
H2DB H 0.3640 0.3435 0.7323 0.084 Uiso 1 1 calc R U . B 7
N3D N 0.46679(14) 0.5000 0.84130(19) 0.0461(8) Uani 1 2 d S T P B 7
C4D C 0.44374(13) 0.4277(2) 0.80857(17) 0.0482(8) Uani 1 1 d . U . B 7
C5D C 0.45543(13) 0.3414(2) 0.82428(17) 0.0536(8) Uani 1 1 d . U . B 7
H5D H 0.4364 0.2967 0.7994 0.064 Uiso 1 1 calc R U . B 7
C6D C 0.49231(13) 0.3143(2) 0.87284(17) 0.0491(8) Uani 1 1 d . U . B 7
C7D C 0.50576(14) 0.2227(2) 0.88578(19) 0.0576(9) Uani 1 1 d . U . B 7
C8D C 0.4826(2) 0.1461(2) 0.8466(3) 0.0798(13) Uani 1 1 d . U . B 7
H8DA H 0.4439 0.1542 0.8407 0.096 Uiso 1 1 calc R U . B 7
H8DB H 0.4893 0.0911 0.8730 0.096 Uiso 1 1 calc R U . B 7
C9D C 0.5052(2) 0.1357(4) 0.7763(3) 0.1072(18) Uani 1 1 d . U . B 7
H9DA H 0.4896 0.0834 0.7535 0.161 Uiso 1 1 calc R U . B 7
H9DB H 0.5435 0.1284 0.7817 0.161 Uiso 1 1 calc R U . B 7
H9DC H 0.4969 0.1885 0.7489 0.161 Uiso 1 1 calc R U . B 7
C10D C 0.54361(14) 0.2227(2) 0.9367(2) 0.0577(9) Uani 1 1 d . U . B 7
C11D C 0.57336(17) 0.1456(2) 0.9692(3) 0.0757(12) Uani 1 1 d . U . B 7
H11A H 0.5769 0.1552 1.0189 0.091 Uiso 1 1 calc R U . B 7
H11B H 0.5526 0.0908 0.9610 0.091 Uiso 1 1 calc R U . B 7
C12D C 0.6275(2) 0.1326(3) 0.9431(3) 0.1065(17) Uani 1 1 d . U . B 7
H12A H 0.6448 0.0820 0.9663 0.160 Uiso 1 1 calc R U . B 7
H12B H 0.6487 0.1861 0.9518 0.160 Uiso 1 1 calc R U . B 7
H12C H 0.6243 0.1211 0.8941 0.160 Uiso 1 1 calc R U . B 7
C13D C 0.55378(13) 0.3144(2) 0.95465(17) 0.0489(8) Uani 1 1 d . U . B 7
C14D C 0.59033(12) 0.3416(2) 1.00291(17) 0.0499(8) Uani 1 1 d . U . B 7
H14D H 0.6092 0.2970 1.0282 0.060 Uiso 1 1 calc R U . B 7
C15D C 0.60220(12) 0.4276(2) 1.01807(17) 0.0470(8) Uani 1 1 d . U . B 7
C16D C 0.64321(13) 0.4559(3) 1.06680(17) 0.0518(8) Uani 1 1 d . U . B 7
C17D C 0.68030(14) 0.3929(3) 1.10559(19) 0.0636(10) Uani 1 1 d . U . B 7
H17A H 0.6603 0.3403 1.1195 0.076 Uiso 1 1 calc R U . B 7
H17B H 0.6949 0.4226 1.1472 0.076 Uiso 1 1 calc R U . B 7
C18D C 0.72531(18) 0.3632(4) 1.0633(3) 0.0933(15) Uani 1 1 d . U . B 7
H18A H 0.7515 0.3313 1.0923 0.140 Uiso 1 1 calc R U . B 7
H18B H 0.7418 0.4152 1.0436 0.140 Uiso 1 1 calc R U . B 7
H18C H 0.7116 0.3240 1.0269 0.140 Uiso 1 1 calc R U . B 7
C3D C 0.40774(13) 0.4547(2) 0.75408(17) 0.0544(8) Uani 1 1 d . U . B 7
N1D N 0.57707(14) 0.5000 0.98855(19) 0.0441(8) Uani 1 2 d S T P B 7
C1C C 0.7814(4) 0.5000 0.3329(5) 0.123(3) Uani 1 2 d S TU P C 6
H1C H 0.7545 0.5000 0.3644 0.147 Uiso 1 2 calc R U P C 6
C2C C 0.7692(4) 0.5000 0.2668(4) 0.115(3) Uani 1 2 d S TU P C 6
H2C H 0.7331 0.5000 0.2517 0.138 Uiso 1 2 calc R U P C 6
C3C C 0.8061(3) 0.5000 0.2199(4) 0.109(2) Uani 1 2 d S TU P C 6
H3C H 0.7963 0.5000 0.1727 0.131 Uiso 1 2 calc R U P C 6
C4C C 0.8568(4) 0.5000 0.2422(5) 0.129(3) Uani 1 2 d S TU P C 6
H4C H 0.8830 0.5000 0.2097 0.155 Uiso 1 2 calc R U P C 6
C5C C 0.8720(4) 0.5000 0.3077(6) 0.154(4) Uani 1 2 d S TU P C 6
H5C H 0.9083 0.5000 0.3222 0.185 Uiso 1 2 calc R U P C 6
C6C C 0.8325(5) 0.5000 0.3547(4) 0.141(4) Uani 1 2 d S TU P C 6
H6C H 0.8419 0.5000 0.4020 0.169 Uiso 1 2 calc R U P C 6
C1B C 0.0290(8) 0.3866(12) 0.5755(10) 0.205(9) Uani 0.5 1 d G U P D -4
H1B H 0.0441 0.4053 0.6182 0.246 Uiso 0.5 1 calc R U P D -4
C2B C 0.0586(7) 0.3900(14) 0.5184(12) 0.204(9) Uani 0.5 1 d G U P D -4
H2B H 0.0939 0.4111 0.5221 0.244 Uiso 0.5 1 calc R U P D -4
C3B C 0.0366(9) 0.3626(17) 0.4557(10) 0.198(11) Uani 0.5 1 d G U P D -4
H3B H 0.0568 0.3650 0.4167 0.238 Uiso 0.5 1 calc R U P D -4
C4B C -0.0150(9) 0.3318(14) 0.4502(9) 0.214(10) Uani 0.5 1 d G U P D -4
H4B H -0.0300 0.3130 0.4075 0.257 Uiso 0.5 1 calc R U P D -4
C5B C -0.0446(6) 0.3283(12) 0.5073(11) 0.213(10) Uani 0.5 1 d G U P D -4
H5B H -0.0798 0.3072 0.5036 0.255 Uiso 0.5 1 calc R U P D -4
C6B C -0.0226(8) 0.3557(14) 0.5700(10) 0.159(8) Uani 0.5 1 d G U P D -4
H6B H -0.0428 0.3533 0.6090 0.191 Uiso 0.5 1 calc R U P D -4
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C4 C9 0.65(4) 6_565 ?
C4 C11 1.10(3) 6_565 ?
C4 C70 1.341(19) . ?
C4 C12 1.41(3) 6_565 ?
C4 C75 1.430(18) . ?
C4 C5 1.442(14) . ?
C4 C13 1.76(3) 6_565 ?
C4 C8 2.04(4) 6_565 ?
C5 C12 0.81(3) 6_565 ?
C5 C9 1.11(3) 6_565 ?
C5 C10 1.406(18) . ?
C5 C1 1.43(3) 6_565 ?
C5 C6 1.435(19) . ?
C5 C8 1.81(4) 6_565 ?
C5 C19 1.87(4) 6_565 ?
C17 C48 1.05(3) 6_565 ?
C17 C1 1.13(3) 6_565 ?
C17 C47 1.34(3) 6_565 ?
C17 C31 1.370(19) . ?
C17 C28 1.407(13) . ?
C17 C10 1.411(16) . ?
C17 C78 1.56(3) 6_565 ?
C17 C19 1.62(3) 6_565 ?
C17 C77 1.79(3) 6_565 ?
C10 C1 0.58(3) 6_565 ?
C10 C12 1.06(3) 6_565 ?
C10 C48 1.26(3) 6_565 ?
C10 C21 1.403(13) . ?
C10 C54 1.64(3) 6_565 ?
C10 C51 1.81(3) 6_565 ?
C10 C19 1.91(3) 6_565 ?
C21 C51 0.63(3) 6_565 ?
C21 C54 0.83(3) 6_565 ?
C21 C67 1.383(18) . ?
C21 C40 1.400(13) . ?
C21 C48 1.49(3) 6_565 ?
C21 C12 1.72(3) 6_565 ?
C21 C1 1.96(3) 6_565 ?
C21 C50 1.98(3) 6_565 ?
C21 C53 2.03(3) 6_565 ?
C20 C20 1.06(6) 6_565 ?
C20 C2 1.21(3) . ?
C20 C72 1.23(2) 6_565 ?
C20 C66 1.417(19) . ?
C20 C72 1.438(18) . ?
C20 C71 1.68(4) 6_565 ?
C20 C61 1.68(3) 6_565 ?
C20 C62 1.83(4) 6_565 ?
C19 C23 0.95(4) 6_565 ?
C19 C31 1.18(3) 6_565 ?
C19 C1 1.385(19) . ?
C19 C77 1.407(14) . ?
C19 C7 1.417(14) . ?
C19 C6 1.53(3) 6_565 ?
C19 C17 1.62(3) 6_565 ?
C19 C5 1.87(4) 6_565 ?
C19 C10 1.91(3) 6_565 ?
C2 C20 1.21(3) 6_565 ?
C2 C65 1.441(17) . ?
C2 C65 1.441(17) 6_565 ?
C2 C61 1.461(17) . ?
C2 C61 1.461(17) 6_565 ?
C1 C10 0.58(3) 6_565 ?
C1 C17 1.13(3) 6_565 ?
C1 C48 1.396(14) . ?
C1 C12 1.401(14) . ?
C1 C5 1.43(3) 6_565 ?
C1 C21 1.96(3) 6_565 ?
C1 C31 1.97(4) 6_565 ?
C7 C23 0.69(4) 6_565 ?
C7 C6 0.76(4) 6_565 ?
C7 C22 1.407(16) . ?
C7 C8 1.43(2) . ?
C7 C3 1.80(4) 6_565 ?
C7 C7 1.94(5) 6_565 ?
C8 C3 0.54(4) 6_565 ?
C8 C6 0.95(4) 6_565 ?
C8 C3 1.09(3) . ?
C8 C9 1.42(2) . ?
C8 C8 1.51(7) 6_565 ?
C8 C75 1.54(4) 6_565 ?
C8 C5 1.81(4) 6_565 ?
C8 C4 2.04(4) 6_565 ?
C3 C8 0.54(4) 6_565 ?
C3 C3 0.59(6) 6_565 ?
C3 C75 1.439(19) . ?
C3 C6 1.451(19) . ?
C3 C75 1.72(3) 6_565 ?
C3 C9 1.75(4) 6_565 ?
C3 C7 1.80(4) 6_565 ?
C3 C6 1.92(4) 6_565 ?
C6 C7 0.76(4) 6_565 ?
C6 C8 0.95(4) 6_565 ?
C6 C23 1.25(4) . ?
C6 C19 1.53(3) 6_565 ?
C6 C9 1.70(4) 6_565 ?
C6 C3 1.92(4) 6_565 ?
C23 C7 0.69(4) 6_565 ?
C23 C19 0.95(4) 6_565 ?
C23 C22 1.37(4) . ?
C23 C31 1.60(4) . ?
C23 C77 1.63(4) 6_565 ?
C23 C18 1.79(5) 6_565 ?
C22 C23 1.37(4) 6_565 ?
C22 C18 1.403(16) . ?
C22 C18 1.403(16) 6_565 ?
C22 C7 1.407(16) 6_565 ?
C9 C4 0.65(4) 6_565 ?
C9 C5 1.11(3) 6_565 ?
C9 C75 1.26(3) 6_565 ?
C9 C11 1.433(19) . ?
C9 C12 1.437(19) . ?
C9 C6 1.70(4) 6_565 ?
C9 C3 1.75(4) 6_565 ?
C9 C70 1.95(3) 6_565 ?
C11 C75 1.02(3) 6_565 ?
C11 C4 1.10(3) 6_565 ?
C11 C13 1.393(18) . ?
C11 C74 1.446(16) . ?
C11 C70 1.53(3) 6_565 ?
C11 C73 1.78(3) 6_565 ?
C11 C69 1.94(3) 6_565 ?
C12 C5 0.81(3) 6_565 ?
C12 C10 1.06(3) 6_565 ?
C12 C54 1.395(14) . ?
C12 C4 1.41(3) 6_565 ?
C12 C21 1.72(3) 6_565 ?
C12 C70 1.90(3) 6_565 ?
C12 C67 2.05(3) 6_565 ?
C13 C70 0.78(4) 6_565 ?
C13 C69 0.80(3) 6_565 ?
C13 C71 1.388(14) . ?
C13 C53 1.390(14) . ?
C13 C73 1.73(4) 6_565 ?
C13 C4 1.76(3) 6_565 ?
C13 C67 1.98(3) 6_565 ?
C14 C14 0.99(4) 6_565 ?
C14 C26 1.02(2) 6_565 ?
C14 C27 1.41(3) 6_565 ?
C14 C15 1.400(14) . ?
C14 C16 1.408(19) . ?
C14 C26 1.428(14) . ?
C14 C32 1.59(3) 6_565 ?
C15 C18 1.316(17) 6_565 ?
C15 C18 1.316(17) . ?
C15 C14 1.400(14) 6_565 ?
C15 C32 1.442(16) . ?
C15 C32 1.442(16) 6_565 ?
C16 C27 0.38(5) 6_565 ?
C16 C78 1.385(14) . ?
C16 C34 1.395(14) . ?
C16 C32 1.44(3) 6_565 ?
C16 C29 1.58(3) 6_565 ?
C16 C26 1.54(4) 6_565 ?
C18 C18 1.12(4) 6_565 ?
C18 C77 1.415(14) . ?
C18 C32 1.44(3) 6_565 ?
C18 C31 1.72(3) 6_565 ?
C18 C23 1.79(5) 6_565 ?
C24 C36 0.80(4) 6_565 ?
C24 C33 0.76(4) 6_565 ?
C24 C35 1.383(18) . ?
C24 C30 1.385(18) . ?
C24 C44 1.64(4) 6_565 ?
C24 C25 1.73(4) . ?
C24 C34 1.66(4) 6_565 ?
C24 C25 1.99(5) 6_565 ?
C25 C25 0.31(6) 6_565 ?
C25 C33 1.10(5) 6_565 ?
C25 C26 1.364(19) . ?
C25 C33 1.39(2) . ?
C25 C26 1.48(3) 6_565 ?
C25 C24 1.99(5) 6_565 ?
C26 C26 1.01(5) 6_565 ?
C26 C14 1.02(2) 6_565 ?
C26 C27 1.444(17) . ?
C26 C25 1.48(3) 6_565 ?
C26 C16 1.54(4) 6_565 ?
C26 C33 1.78(3) 6_565 ?
C26 C34 1.84(3) 6_565 ?
C27 C16 0.38(5) 6_565 ?
C27 C34 1.29(3) 6_565 ?
C27 C78 1.36(4) 6_565 ?
C27 C14 1.41(3) 6_565 ?
C27 C29 1.409(19) . ?
C27 C32 1.432(14) . ?
C28 C47 0.61(3) 6_565 ?
C28 C48 1.14(3) 6_565 ?
C28 C46 1.30(3) 6_565 ?
C28 C29 1.392(19) . ?
C28 C40 1.392(13) . ?
C28 C78 1.83(3) 6_565 ?
C28 C51 1.91(3) 6_565 ?
C28 C45 1.97(3) 6_565 ?
C29 C46 0.74(3) 6_565 ?
C29 C34 1.00(3) 6_565 ?
C29 C47 1.33(3) 6_565 ?
C29 C30 1.412(19) . ?
C29 C16 1.58(3) 6_565 ?
C29 C78 1.69(3) 6_565 ?
C29 C45 1.88(3) 6_565 ?
C30 C46 1.10(3) 6_565 ?
C30 C45 1.08(3) 6_565 ?
C30 C42 1.385(14) . ?
C30 C34 1.45(3) 6_565 ?
C30 C44 1.46(3) 6_565 ?
C30 C33 1.80(4) 6_565 ?
C30 C36 1.92(4) 6_565 ?
C31 C77 0.44(4) 6_565 ?
C31 C19 1.18(3) 6_565 ?
C31 C78 1.27(3) 6_565 ?
C31 C32 1.455(19) . ?
C31 C18 1.72(3) 6_565 ?
C31 C1 1.97(4) 6_565 ?
C32 C78 1.22(3) 6_565 ?
C32 C77 1.25(3) 6_565 ?
C32 C16 1.44(3) 6_565 ?
C32 C18 1.44(3) 6_565 ?
C32 C14 1.59(3) 6_565 ?
C33 C24 0.76(4) 6_565 ?
C33 C25 1.10(5) 6_565 ?
C33 C34 1.368(19) . ?
C33 C36 1.40(2) . ?
C33 C30 1.80(4) 6_565 ?
C33 C26 1.78(3) 6_565 ?
C34 C29 1.00(3) 6_565 ?
C34 C27 1.29(3) 6_565 ?
C34 C46 1.411(14) . ?
C34 C30 1.45(3) 6_565 ?
C34 C24 1.66(4) 6_565 ?
C34 C26 1.84(3) 6_565 ?
C35 C36 0.65(4) 6_565 ?
C35 C44 1.25(4) 6_565 ?
C35 C76 1.321(19) . ?
C35 C37 1.391(14) . ?
C35 C59 1.90(3) 6_565 ?
C35 C55 1.99(5) 6_565 ?
C36 C35 0.65(4) 6_565 ?
C36 C24 0.80(4) 6_565 ?
C36 C44 1.47(2) . ?
C36 C76 1.60(4) . ?
C36 C30 1.92(4) 6_565 ?
C36 C37 1.88(4) 6_565 ?
C37 C55 0.75(4) 6_565 ?
C37 C44 0.79(3) 6_565 ?
C37 C42 1.384(14) . ?
C37 C38 1.423(19) . ?
C37 C59 1.83(4) 6_565 ?
C37 C36 1.88(4) 6_565 ?
C38 C55 0.69(4) 6_565 ?
C38 C57 1.17(4) 6_565 ?
C38 C58 1.384(19) . ?
C38 C39 1.412(19) . ?
C38 C59 1.53(4) 6_565 ?
C38 C56 1.85(3) 6_565 ?
C39 C57 0.32(5) 6_565 ?
C39 C64 1.388(14) . ?
C39 C56 1.41(3) 6_565 ?
C39 C43 1.411(14) . ?
C39 C49 1.44(4) 6_565 ?
C39 C55 1.71(4) 6_565 ?
C40 C51 0.80(3) 6_565 ?
C40 C50 1.03(3) 6_565 ?
C40 C41 1.413(18) . ?
C40 C48 1.43(3) 6_565 ?
C40 C45 1.74(3) 6_565 ?
C40 C47 1.97(3) 6_565 ?
C41 C50 0.51(3) 6_565 ?
C41 C45 1.34(3) 6_565 ?
C41 C43 1.378(19) . ?
C41 C42 1.385(19) . ?
C41 C49 1.48(4) 6_565 ?
C41 C51 1.88(3) 6_565 ?
C42 C45 0.76(3) 6_565 ?
C42 C44 0.96(4) 6_565 ?
C42 C50 1.69(3) 6_565 ?
C42 C55 1.80(4) 6_565 ?
C42 C46 2.04(3) 6_565 ?
C43 C49 0.33(5) 6_565 ?
C43 C68 1.421(13) . ?
C43 C50 1.43(4) 6_565 ?
C43 C57 1.47(4) 6_565 ?
C43 C52 1.70(4) 6_565 ?
C44 C37 0.79(3) 6_565 ?
C44 C42 0.96(4) 6_565 ?
C44 C35 1.25(4) 6_565 ?
C44 C30 1.46(3) 6_565 ?
C44 C55 1.47(2) . ?
C44 C45 1.475(19) . ?
C44 C24 1.64(4) 6_565 ?
C45 C42 0.76(3) 6_565 ?
C45 C30 1.08(3) 6_565 ?
C45 C41 1.34(3) 6_565 ?
C45 C46 1.372(18) . ?
C45 C50 1.455(19) . ?
C45 C40 1.74(3) 6_565 ?
C45 C29 1.88(3) 6_565 ?
C45 C28 1.97(3) 6_565 ?
C46 C29 0.74(3) 6_565 ?
C46 C30 1.10(3) 6_565 ?
C46 C28 1.30(3) 6_565 ?
C46 C47 1.392(14) . ?
C46 C42 2.04(3) 6_565 ?
C47 C28 0.61(3) 6_565 ?
C47 C17 1.34(3) 6_565 ?
C47 C29 1.33(3) 6_565 ?
C47 C78 1.389(14) . ?
C47 C48 1.395(19) . ?
C47 C40 1.97(3) 6_565 ?
C48 C17 1.05(3) 6_565 ?
C48 C28 1.14(3) 6_565 ?
C48 C10 1.26(3) 6_565 ?
C48 C51 1.411(14) . ?
C48 C40 1.43(3) 6_565 ?
C48 C21 1.49(3) 6_565 ?
C49 C43 0.33(5) 6_565 ?
C49 C68 1.24(4) 6_565 ?
C49 C50 1.44(2) . ?
C49 C39 1.44(4) 6_565 ?
C49 C52 1.467(19) . ?
C49 C57 1.48(2) . ?
C49 C41 1.48(4) 6_565 ?
C50 C41 0.51(3) 6_565 ?
C50 C40 1.03(3) 6_565 ?
C50 C51 1.42(2) . ?
C50 C43 1.43(4) 6_565 ?
C50 C42 1.69(3) 6_565 ?
C50 C21 1.98(3) 6_565 ?
C51 C21 0.63(3) 6_565 ?
C51 C40 0.80(3) 6_565 ?
C51 C54 1.406(17) . ?
C51 C67 1.74(4) 6_565 ?
C51 C10 1.81(3) 6_565 ?
C51 C41 1.88(3) 6_565 ?
C51 C28 1.91(3) 6_565 ?
C52 C68 0.43(3) 6_565 ?
C52 C63 1.19(4) 6_565 ?
C52 C53 1.384(18) . ?
C52 C67 1.36(4) 6_565 ?
C52 C62 1.407(14) . ?
C52 C43 1.70(4) 6_565 ?
C52 C66 1.93(4) 6_565 ?
C53 C67 0.69(3) 6_565 ?
C53 C70 0.98(3) 6_565 ?
C53 C54 1.341(19) . ?
C53 C68 1.58(3) 6_565 ?
C53 C69 1.80(3) 6_565 ?
C53 C21 2.02(3) 6_565 ?
C54 C21 0.83(3) 6_565 ?
C54 C67 0.86(3) 6_565 ?
C54 C10 1.64(3) 6_565 ?
C54 C70 1.67(4) 6_565 ?
C55 C38 0.69(4) 6_565 ?
C55 C37 0.75(4) 6_565 ?
C55 C57 1.44(2) . ?
C55 C59 1.65(5) . ?
C55 C39 1.71(4) 6_565 ?
C55 C58 1.91(5) 6_565 ?
C55 C42 1.80(4) 6_565 ?
C55 C35 1.99(5) 6_565 ?
C56 C64 0.94(3) 6_565 ?
C56 C65 1.11(2) 6_565 ?
C56 C39 1.41(3) 6_565 ?
C56 C57 1.447(19) . ?
C56 C61 1.461(14) . ?
C56 C60 1.494(17) . ?
C56 C38 1.85(3) 6_565 ?
C56 C58 1.88(3) 6_565 ?
C57 C39 0.32(5) 6_565 ?
C57 C38 1.17(4) 6_565 ?
C57 C43 1.47(4) 6_565 ?
C57 C64 1.58(4) 6_565 ?
C58 C58 0.90(5) 6_565 ?
C58 C59 1.12(3) 6_565 ?
C58 C60 1.389(18) . ?
C58 C59 1.47(2) . ?
C58 C55 1.91(5) 6_565 ?
C58 C56 1.88(3) 6_565 ?
C59 C59 1.02(6) 6_565 ?
C59 C58 1.12(3) 6_565 ?
C59 C76 1.43(2) . ?
C59 C38 1.53(4) 6_565 ?
C59 C37 1.83(4) 6_565 ?
C59 C35 1.90(3) 6_565 ?
C60 C58 1.389(18) 6_565 ?
C60 C65 1.427(14) . ?
C60 C65 1.427(14) 6_565 ?
C60 C56 1.494(17) 6_565 ?
C61 C64 1.06(3) 6_565 ?
C61 C65 1.08(3) 6_565 ?
C61 C62 1.392(19) . ?
C61 C63 1.41(3) 6_565 ?
C61 C66 1.63(3) 6_565 ?
C61 C20 1.68(3) 6_565 ?
C62 C66 0.63(4) 6_565 ?
C62 C63 0.65(4) 6_565 ?
C62 C71 1.388(18) . ?
C62 C69 1.76(4) 6_565 ?
C62 C68 1.75(4) 6_565 ?
C62 C64 1.79(4) 6_565 ?
C62 C20 1.83(4) 6_565 ?
C63 C62 0.65(4) 6_565 ?
C63 C52 1.19(4) 6_565 ?
C63 C66 1.24(3) . ?
C63 C64 1.399(17) . ?
C63 C68 1.406(17) . ?
C63 C61 1.41(3) 6_565 ?
C63 C71 2.01(4) 6_565 ?
C64 C56 0.94(3) 6_565 ?
C64 C61 1.06(3) 6_565 ?
C64 C65 1.413(18) . ?
C64 C57 1.58(4) 6_565 ?
C64 C62 1.79(4) 6_565 ?
C65 C61 1.08(3) 6_565 ?
C65 C56 1.11(2) 6_565 ?
C65 C65 1.53(3) 6_565 ?
C66 C62 0.63(4) 6_565 ?
C66 C71 0.91(4) 6_565 ?
C66 C69 1.423(19) . ?
C66 C61 1.63(3) 6_565 ?
C66 C72 1.84(4) 6_565 ?
C66 C52 1.93(4) 6_565 ?
C67 C53 0.69(3) 6_565 ?
C67 C54 0.86(3) 6_565 ?
C67 C52 1.36(4) 6_565 ?
C67 C68 1.421(18) . ?
C67 C70 1.438(19) . ?
C67 C51 1.74(4) 6_565 ?
C67 C13 1.98(3) 6_565 ?
C67 C12 2.05(3) 6_565 ?
C68 C52 0.43(3) 6_565 ?
C68 C49 1.24(4) 6_565 ?
C68 C53 1.58(3) 6_565 ?
C68 C62 1.75(4) 6_565 ?
C69 C71 0.63(4) 6_565 ?
C69 C13 0.80(3) 6_565 ?
C69 C73 1.425(18) . ?
C69 C70 1.53(3) . ?
C69 C62 1.76(4) 6_565 ?
C69 C53 1.80(3) 6_565 ?
C69 C72 1.81(4) 6_565 ?
C69 C11 1.94(3) 6_565 ?
C70 C13 0.78(4) 6_565 ?
C70 C53 0.98(3) 6_565 ?
C70 C11 1.53(3) 6_565 ?
C70 C54 1.67(4) 6_565 ?
C70 C12 1.90(3) 6_565 ?
C70 C9 1.95(3) 6_565 ?
C71 C69 0.63(4) 6_565 ?
C71 C66 0.91(4) 6_565 ?
C71 C72 1.401(19) . ?
C71 C73 1.47(3) 6_565 ?
C71 C20 1.68(4) 6_565 ?
C71 C72 1.91(4) 6_565 ?
C71 C63 2.01(4) 6_565 ?
C72 C72 0.53(5) 6_565 ?
C72 C73 1.18(2) 6_565 ?
C72 C20 1.23(2) 6_565 ?
C72 C73 1.405(14) . ?
C72 C69 1.81(4) 6_565 ?
C72 C66 1.84(4) 6_565 ?
C72 C71 1.91(4) 6_565 ?
C73 C73 1.12(5) 6_565 ?
C73 C72 1.18(2) 6_565 ?
C73 C74 1.407(17) . ?
C73 C71 1.48(3) 6_565 ?
C73 C13 1.73(4) 6_565 ?
C73 C11 1.78(3) 6_565 ?
C74 C75 1.39(3) . ?
C74 C75 1.39(3) 6_565 ?
C74 C73 1.407(17) 6_565 ?
C74 C11 1.446(16) 6_565 ?
C75 C11 1.02(3) 6_565 ?
C75 C9 1.26(3) 6_565 ?
C75 C75 1.52(5) 6_565 ?
C75 C8 1.54(4) 6_565 ?
C75 C3 1.72(3) 6_565 ?
C76 C35 1.321(19) 6_565 ?
C76 C59 1.43(2) 6_565 ?
C76 C36 1.60(4) 6_565 ?
C77 C31 0.44(4) 6_565 ?
C77 C32 1.25(3) 6_565 ?
C77 C78 1.392(19) . ?
C77 C23 1.63(4) 6_565 ?
C77 C17 1.79(3) 6_565 ?
C78 C32 1.22(3) 6_565 ?
C78 C31 1.27(3) 6_565 ?
C78 C27 1.36(4) 6_565 ?
C78 C17 1.56(3) 6_565 ?
C78 C29 1.69(3) 6_565 ?
C78 C28 1.83(3) 6_565 ?
Ni1D N3D 1.960(4) . ?
Ni1D N1D 1.962(4) . ?
Ni1D N2D 1.962(3) 6_565 ?
Ni1D N2D 1.962(3) . ?
C1D C2D 1.505(6) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
N2D C6D 1.372(4) . ?
N2D C13D 1.382(4) . ?
C2D C3D 1.498(5) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
N3D C4D 1.381(4) . ?
N3D C4D 1.381(4) 6_565 ?
C4D C5D 1.368(5) . ?
C4D C3D 1.431(5) . ?
C5D C6D 1.364(5) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.443(5) . ?
C7D C10D 1.352(6) . ?
C7D C8D 1.494(5) . ?
C8D C9D 1.539(8) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C10D C13D 1.448(5) . ?
C10D C11D 1.511(5) . ?
C11D C12D 1.510(7) . ?
C11D H11A 0.9900 . ?
C11D H11B 0.9900 . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D C14D 1.356(5) . ?
C14D C15D 1.363(5) . ?
C14D H14D 0.9500 . ?
C15D N1D 1.378(4) . ?
C15D C16D 1.442(5) . ?
C16D C16D 1.330(8) 6_565 ?
C16D C17D 1.516(5) . ?
C17D C18D 1.520(6) . ?
C17D H17A 0.9900 . ?
C17D H17B 0.9900 . ?
C18D H18A 0.9800 . ?
C18D H18B 0.9800 . ?
C18D H18C 0.9800 . ?
C3D C3D 1.366(7) 6_565 ?
N1D C15D 1.377(4) 6_565 ?
C1C C2C 1.322(13) . ?
C1C C6C 1.345(15) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.353(12) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.338(13) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.329(14) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.404(15) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B H1B 0.9500 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C9 C4 C11 107(4) 6_565 6_565 ?
C9 C4 C70 154(5) 6_565 . ?
C11 C4 C70 77(2) 6_565 . ?
C9 C4 C12 79(3) 6_565 6_565 ?
C11 C4 C12 155(3) 6_565 6_565 ?
C70 C4 C12 87.2(19) . 6_565 ?
C9 C4 C75 62(3) 6_565 . ?
C11 C4 C75 45.3(17) 6_565 . ?
C70 C4 C75 119(2) . . ?
C12 C4 C75 136(2) 6_565 . ?
C9 C4 C5 47(3) 6_565 . ?
C11 C4 C5 152(2) 6_565 . ?
C70 C4 C5 119.7(19) . . ?
C12 C4 C5 32.9(15) 6_565 . ?
C75 C4 C5 108.7(12) . . ?
C9 C4 C13 150(5) 6_565 6_565 ?
C11 C4 C13 52.1(15) 6_565 6_565 ?
C70 C4 C13 24.7(15) . 6_565 ?
C12 C4 C13 111(2) 6_565 6_565 ?
C75 C4 C13 95.4(19) . 6_565 ?
C5 C4 C13 142.2(19) . 6_565 ?
C9 C4 C8 14(3) 6_565 6_565 ?
C11 C4 C8 93(2) 6_565 6_565 ?
C70 C4 C8 147(3) . 6_565 ?
C12 C4 C8 89.6(18) 6_565 6_565 ?
C75 C4 C8 48.9(13) . 6_565 ?
C5 C4 C8 59.8(13) . 6_565 ?
C13 C4 C8 136(2) 6_565 6_565 ?
C12 C5 C9 96(3) 6_565 6_565 ?
C12 C5 C10 48(2) 6_565 . ?
C9 C5 C10 139(2) 6_565 . ?
C12 C5 C1 72(2) 6_565 6_565 ?
C9 C5 C1 157(3) 6_565 6_565 ?
C10 C5 C1 23.7(13) . 6_565 ?
C12 C5 C6 154(4) 6_565 . ?
C9 C5 C6 83(2) 6_565 . ?
C10 C5 C6 120(2) . . ?
C1 C5 C6 100(2) 6_565 . ?
C12 C5 C4 71(2) 6_565 . ?
C9 C5 C4 25.6(19) 6_565 . ?
C10 C5 C4 118.1(17) . . ?
C1 C5 C4 141.5(18) 6_565 . ?
C6 C5 C4 108.2(12) . . ?
C12 C5 C8 138(3) 6_565 6_565 ?
C9 C5 C8 51.6(16) 6_565 6_565 ?
C10 C5 C8 139(2) . 6_565 ?
C1 C5 C8 127(3) 6_565 6_565 ?
C6 C5 C8 31.4(14) . 6_565 ?
C4 C5 C8 76.7(14) . 6_565 ?
C12 C5 C19 117(3) 6_565 6_565 ?
C9 C5 C19 134(3) 6_565 6_565 ?
C10 C5 C19 69.5(15) . 6_565 ?
C1 C5 C19 47.4(12) 6_565 6_565 ?
C6 C5 C19 53.4(15) . 6_565 ?
C4 C5 C19 155.5(19) . 6_565 ?
C8 C5 C19 83.5(16) 6_565 6_565 ?
C48 C17 C1 79.3(19) 6_565 6_565 ?
C48 C17 C47 70.2(18) 6_565 6_565 ?
C1 C17 C47 150(3) 6_565 6_565 ?
C48 C17 C31 177(3) 6_565 . ?
C1 C17 C31 103(2) 6_565 . ?
C47 C17 C31 107.3(19) 6_565 . ?
C48 C17 C28 52.9(17) 6_565 . ?
C1 C17 C28 128.6(19) 6_565 . ?
C47 C17 C28 25.5(14) 6_565 . ?
C31 C17 C28 124.3(18) . . ?
C48 C17 C10 59.6(15) 6_565 . ?
C1 C17 C10 23.3(17) 6_565 . ?
C47 C17 C10 128.5(18) 6_565 . ?
C31 C17 C10 122.5(19) . . ?
C28 C17 C10 105.6(12) . . ?
C48 C17 C78 127(2) 6_565 6_565 ?
C1 C17 C78 154(2) 6_565 6_565 ?
C47 C17 C78 56.6(11) 6_565 6_565 ?
C31 C17 C78 50.8(15) . 6_565 ?
C28 C17 C78 75.7(14) . 6_565 ?
C10 C17 C78 166(2) . 6_565 ?
C48 C17 C19 137(2) 6_565 6_565 ?
C1 C17 C19 57.4(14) 6_565 6_565 ?
C47 C17 C19 153(2) 6_565 6_565 ?
C31 C17 C19 45.8(14) . 6_565 ?
C28 C17 C19 161.0(18) . 6_565 ?
C10 C17 C19 77.8(15) . 6_565 ?
C78 C17 C19 96.5(16) 6_565 6_565 ?
C48 C17 C77 174(2) 6_565 6_565 ?
C1 C17 C77 106(2) 6_565 6_565 ?
C47 C17 C77 104.7(16) 6_565 6_565 ?
C31 C17 C77 4.9(15) . 6_565 ?
C28 C17 C77 123.3(15) . 6_565 ?
C10 C17 C77 125.9(16) . 6_565 ?
C78 C17 C77 48.5(10) 6_565 6_565 ?
C19 C17 C77 48.5(9) 6_565 6_565 ?
C1 C10 C12 114(4) 6_565 6_565 ?
C1 C10 C48 91(3) 6_565 6_565 ?
C12 C10 C48 155(3) 6_565 6_565 ?
C1 C10 C21 158(3) 6_565 . ?
C12 C10 C21 87(2) 6_565 . ?
C48 C10 C21 67.6(16) 6_565 . ?
C1 C10 C5 80(3) 6_565 . ?
C12 C10 C5 34.8(19) 6_565 . ?
C48 C10 C5 167(2) 6_565 . ?
C21 C10 C5 121.5(18) . . ?
C1 C10 C17 50(3) 6_565 . ?
C12 C10 C17 152(3) 6_565 . ?
C48 C10 C17 46.0(15) 6_565 . ?
C21 C10 C17 109.5(12) . . ?
C5 C10 C17 121.7(19) . . ?
C1 C10 C54 171(4) 6_565 6_565 ?
C12 C10 C54 57.6(14) 6_565 6_565 ?
C48 C10 C54 97.8(19) 6_565 6_565 ?
C21 C10 C54 30.4(12) . 6_565 ?
C5 C10 C54 92.3(16) . 6_565 ?
C17 C10 C54 139.1(16) . 6_565 ?
C1 C10 C51 141(3) 6_565 6_565 ?
C12 C10 C51 104(2) 6_565 6_565 ?
C48 C10 C51 50.9(11) 6_565 6_565 ?
C21 C10 C51 17.5(10) . 6_565 ?
C5 C10 C51 136.8(19) . 6_565 ?
C17 C10 C51 92.1(13) . 6_565 ?
C54 C10 C51 47.8(9) 6_565 6_565 ?
C1 C10 C19 22(4) 6_565 6_565 ?
C12 C10 C19 101(2) 6_565 6_565 ?
C48 C10 C19 101.6(18) 6_565 6_565 ?
C21 C10 C19 158.8(18) . 6_565 ?
C5 C10 C19 66.8(15) . 6_565 ?
C17 C10 C19 55.9(13) . 6_565 ?
C54 C10 C19 155.5(18) 6_565 6_565 ?
C51 C10 C19 144.5(16) 6_565 6_565 ?
C51 C21 C54 148(5) 6_565 6_565 ?
C51 C21 C67 113(4) 6_565 . ?
C54 C21 C67 36(3) 6_565 . ?
C51 C21 C40 15(3) 6_565 . ?
C54 C21 C40 158(3) 6_565 . ?
C67 C21 C40 122.0(18) . . ?
C51 C21 C10 121(3) 6_565 . ?
C54 C21 C10 91(3) 6_565 . ?
C67 C21 C10 119.6(18) . . ?
C40 C21 C10 107.2(12) . . ?
C51 C21 C48 71(3) 6_565 6_565 ?
C54 C21 C48 142(3) 6_565 6_565 ?
C67 C21 C48 166(2) . 6_565 ?
C40 C21 C48 59.1(13) . 6_565 ?
C10 C21 C48 51.7(13) . 6_565 ?
C51 C21 C12 155(4) 6_565 6_565 ?
C54 C21 C12 53.5(19) 6_565 6_565 ?
C67 C21 C12 82.2(14) . 6_565 ?
C40 C21 C12 140.1(17) . 6_565 ?
C10 C21 C12 37.9(12) . 6_565 ?
C48 C21 C12 89.6(16) 6_565 6_565 ?
C51 C21 C1 115(3) 6_565 6_565 ?
C54 C21 C1 97(3) 6_565 6_565 ?
C67 C21 C1 125.7(16) . 6_565 ?
C40 C21 C1 101.3(13) . 6_565 ?
C10 C21 C1 6.3(10) . 6_565 ?
C48 C21 C1 45.4(9) 6_565 6_565 ?
C12 C21 C1 44.2(8) 6_565 6_565 ?
C51 C21 C50 24(4) 6_565 6_565 ?
C54 C21 C50 128(3) 6_565 6_565 ?
C67 C21 C50 92.5(15) . 6_565 ?
C40 C21 C50 29.6(12) . 6_565 ?
C10 C21 C50 130.2(15) . 6_565 ?
C48 C21 C50 87.9(15) 6_565 6_565 ?
C12 C21 C50 146.6(19) 6_565 6_565 ?
C1 C21 C50 125.5(15) 6_565 6_565 ?
C51 C21 C53 122(4) 6_565 6_565 ?
C54 C21 C53 27(2) 6_565 6_565 ?
C67 C21 C53 8.8(12) . 6_565 ?
C40 C21 C53 130.4(17) . 6_565 ?
C10 C21 C53 111.6(16) . 6_565 ?
C48 C21 C53 161(2) 6_565 6_565 ?
C12 C21 C53 73.9(12) 6_565 6_565 ?
C1 C21 C53 117.8(15) 6_565 6_565 ?
C50 C21 C53 100.9(15) 6_565 6_565 ?
C20 C20 C2 63.9(16) 6_565 . ?
C20 C20 C72 77(2) 6_565 6_565 ?
C2 C20 C72 135(3) . 6_565 ?
C20 C20 C66 157.5(14) 6_565 . ?
C2 C20 C66 120(3) . . ?
C72 C20 C66 88(2) 6_565 . ?
C20 C20 C72 56.4(13) 6_565 . ?
C2 C20 C72 116(3) . . ?
C72 C20 C72 21(2) 6_565 . ?
C66 C20 C72 108.0(13) . . ?
C20 C20 C71 130.0(14) 6_565 6_565 ?
C2 C20 C71 143(2) . 6_565 ?
C72 C20 C71 55.1(15) 6_565 6_565 ?
C66 C20 C71 32.9(14) . 6_565 ?
C72 C20 C71 75.4(16) . 6_565 ?
C20 C20 C61 120.0(11) 6_565 6_565 ?
C2 C20 C61 58.0(14) . 6_565 ?
C72 C20 C61 140(2) 6_565 6_565 ?
C66 C20 C61 62.7(18) . 6_565 ?
C72 C20 C61 147.1(17) . 6_565 ?
C71 C20 C61 92.6(19) 6_565 6_565 ?
C20 C20 C62 150.4(11) 6_565 6_565 ?
C2 C20 C62 103.0(19) . 6_565 ?
C72 C20 C62 100(2) 6_565 6_565 ?
C66 C20 C62 17.3(15) . 6_565 ?
C72 C20 C62 117.7(14) . 6_565 ?
C71 C20 C62 46.4(12) 6_565 6_565 ?
C61 C20 C62 46.5(11) 6_565 6_565 ?
C23 C19 C31 97(4) 6_565 6_565 ?
C23 C19 C1 148(4) 6_565 . ?
C31 C19 C1 100(2) 6_565 . ?
C23 C19 C77 85(3) 6_565 . ?
C31 C19 C77 16.9(19) 6_565 . ?
C1 C19 C77 116(2) . . ?
C23 C19 C7 25(3) 6_565 . ?
C31 C19 C7 118(2) 6_565 . ?
C1 C19 C7 125(2) . . ?
C77 C19 C7 109.0(13) . . ?
C23 C19 C6 54(3) 6_565 6_565 ?
C31 C19 C6 142(3) 6_565 6_565 ?
C1 C19 C6 97(2) . 6_565 ?
C77 C19 C6 137(2) . 6_565 ?
C7 C19 C6 29.4(16) . 6_565 ?
C23 C19 C17 143(4) 6_565 6_565 ?
C31 C19 C17 56.1(16) 6_565 6_565 ?
C1 C19 C17 43.5(14) . 6_565 ?
C77 C19 C17 72.3(16) . 6_565 ?
C7 C19 C17 144(2) . 6_565 ?
C6 C19 C17 131(2) 6_565 6_565 ?
C23 C19 C5 103(3) 6_565 6_565 ?
C31 C19 C5 141(3) 6_565 6_565 ?
C1 C19 C5 49.2(13) . 6_565 ?
C77 C19 C5 157(2) . 6_565 ?
C7 C19 C5 77.8(15) . 6_565 ?
C6 C19 C5 48.6(12) 6_565 6_565 ?
C17 C19 C5 89.5(15) 6_565 6_565 ?
C23 C19 C10 139(3) 6_565 6_565 ?
C31 C19 C10 102(2) 6_565 6_565 ?
C1 C19 C10 9.1(18) . 6_565 ?
C77 C19 C10 118.3(18) . 6_565 ?
C7 C19 C10 117.2(18) . 6_565 ?
C6 C19 C10 90.4(18) 6_565 6_565 ?
C17 C19 C10 46.3(10) 6_565 6_565 ?
C5 C19 C10 43.7(9) 6_565 6_565 ?
C20 C2 C20 52(3) . 6_565 ?
C20 C2 C65 120.8(18) . . ?
C20 C2 C65 168(2) 6_565 . ?
C20 C2 C65 168(2) . 6_565 ?
C20 C2 C65 120.8(18) 6_565 6_565 ?
C65 C2 C65 64.2(15) . 6_565 ?
C20 C2 C61 128(2) . . ?
C20 C2 C61 77.5(16) 6_565 . ?
C65 C2 C61 105.9(13) . . ?
C65 C2 C61 43.6(10) 6_565 . ?
C20 C2 C61 77.5(17) . 6_565 ?
C20 C2 C61 128(2) 6_565 6_565 ?
C65 C2 C61 43.6(10) . 6_565 ?
C65 C2 C61 105.9(13) 6_565 6_565 ?
C61 C2 C61 139.9(17) . 6_565 ?
C10 C1 C17 106(4) 6_565 6_565 ?
C10 C1 C19 149(6) 6_565 . ?
C17 C1 C19 79(2) 6_565 . ?
C10 C1 C48 65(3) 6_565 . ?
C17 C1 C48 47.9(17) 6_565 . ?
C19 C1 C48 127(2) . . ?
C10 C1 C12 43(3) 6_565 . ?
C17 C1 C12 142(3) 6_565 . ?
C19 C1 C12 115(2) . . ?
C48 C1 C12 108.2(13) . . ?
C10 C1 C5 76(3) 6_565 6_565 ?
C17 C1 C5 148(4) 6_565 6_565 ?
C19 C1 C5 83.4(19) . 6_565 ?
C48 C1 C5 140.2(19) . 6_565 ?
C12 C1 C5 33.2(15) . 6_565 ?
C10 C1 C21 15(2) 6_565 6_565 ?
C17 C1 C21 92.3(19) 6_565 6_565 ?
C19 C1 C21 154(3) . 6_565 ?
C48 C1 C21 49.4(11) . 6_565 ?
C12 C1 C21 58.8(11) . 6_565 ?
C5 C1 C21 91.6(16) 6_565 6_565 ?
C10 C1 C31 140(5) 6_565 6_565 ?
C17 C1 C31 42.8(14) 6_565 6_565 ?
C19 C1 C31 36.4(14) . 6_565 ?
C48 C1 C31 90.7(17) . 6_565 ?
C12 C1 C31 141(3) . 6_565 ?
C5 C1 C31 116(2) 6_565 6_565 ?
C21 C1 C31 130.1(19) 6_565 6_565 ?
C23 C7 C6 119(5) 6_565 6_565 ?
C23 C7 C22 73(4) 6_565 . ?
C6 C7 C22 164(5) 6_565 . ?
C23 C7 C19 36(4) 6_565 . ?
C6 C7 C19 84(3) 6_565 . ?
C22 C7 C19 107.3(12) . . ?
C23 C7 C8 153(5) 6_565 . ?
C6 C7 C8 37(3) 6_565 . ?
C22 C7 C8 127(3) . . ?
C19 C7 C8 119(2) . . ?
C23 C7 C3 166(6) 6_565 6_565 ?
C6 C7 C3 51(3) 6_565 6_565 ?
C22 C7 C3 114(2) . 6_565 ?
C19 C7 C3 133(2) . 6_565 ?
C8 C7 C3 14.4(17) . 6_565 ?
C23 C7 C7 118(4) 6_565 6_565 ?
C6 C7 C7 119(3) 6_565 6_565 ?
C22 C7 C7 46.3(14) . 6_565 ?
C19 C7 C7 148.3(14) . 6_565 ?
C8 C7 C7 81.3(17) . 6_565 ?
C3 C7 C7 67.9(13) 6_565 6_565 ?
C3 C8 C6 151(7) 6_565 6_565 ?
C3 C8 C3 17(4) 6_565 . ?
C6 C8 C3 140(4) 6_565 . ?
C3 C8 C9 119(6) 6_565 . ?
C6 C8 C9 89(3) 6_565 . ?
C3 C8 C9 130(3) . . ?
C3 C8 C7 124(6) 6_565 . ?
C6 C8 C7 29(2) 6_565 . ?
C3 C8 C7 111(3) . . ?
C9 C8 C7 117(2) . . ?
C3 C8 C8 33(7) 6_565 6_565 ?
C6 C8 C8 128(3) 6_565 6_565 ?
C3 C8 C8 16(3) . 6_565 ?
C9 C8 C8 138.8(17) . 6_565 ?
C7 C8 C8 98.7(17) . 6_565 ?
C3 C8 C75 69(4) 6_565 6_565 ?
C6 C8 C75 140(4) 6_565 6_565 ?
C3 C8 C75 80(2) . 6_565 ?
C9 C8 C75 50.3(18) . 6_565 ?
C7 C8 C75 163(3) . 6_565 ?
C8 C8 C75 90.2(17) 6_565 6_565 ?
C3 C8 C5 156(6) 6_565 6_565 ?
C6 C8 C5 52(2) 6_565 6_565 ?
C3 C8 C5 166(4) . 6_565 ?
C9 C8 C5 37.8(13) . 6_565 ?
C7 C8 C5 79.3(17) . 6_565 ?
C8 C8 C5 161.8(15) 6_565 6_565 ?
C75 C8 C5 88(2) 6_565 6_565 ?
C3 C8 C4 113(5) 6_565 6_565 ?
C6 C8 C4 95(3) 6_565 6_565 ?
C3 C8 C4 124(3) . 6_565 ?
C9 C8 C4 6.6(14) . 6_565 ?
C7 C8 C4 122.2(19) . 6_565 ?
C8 C8 C4 132.2(13) 6_565 6_565 ?
C75 C8 C4 44.4(12) 6_565 6_565 ?
C5 C8 C4 43.4(10) 6_565 6_565 ?
C8 C3 C3 147(7) 6_565 6_565 ?
C8 C3 C8 132(9) 6_565 . ?
C3 C3 C8 16(3) 6_565 . ?
C8 C3 C75 90(5) 6_565 . ?
C3 C3 C75 108.8(12) 6_565 . ?
C8 C3 C75 116(3) . . ?
C8 C3 C6 19(5) 6_565 . ?
C3 C3 C6 135.8(13) 6_565 . ?
C8 C3 C6 121(3) . . ?
C75 C3 C6 108.6(13) . . ?
C8 C3 C75 138(7) 6_565 6_565 ?
C3 C3 C75 52.2(13) 6_565 6_565 ?
C8 C3 C75 62(2) . 6_565 ?
C75 C3 C75 56.6(19) . 6_565 ?
C6 C3 C75 154(2) . 6_565 ?
C8 C3 C9 46(5) 6_565 6_565 ?
C3 C3 C9 150.9(12) 6_565 6_565 ?
C8 C3 C9 149(4) . 6_565 ?
C75 C3 C9 45.5(11) . 6_565 ?
C6 C3 C9 63.5(12) . 6_565 ?
C75 C3 C9 100.6(17) 6_565 6_565 ?
C8 C3 C7 41(4) 6_565 6_565 ?
C3 C3 C7 112.1(13) 6_565 6_565 ?
C8 C3 C7 98(3) . 6_565 ?
C75 C3 C7 130.2(17) . 6_565 ?
C6 C3 C7 24.0(14) . 6_565 ?
C75 C3 C7 151(2) 6_565 6_565 ?
C9 C3 C7 86.7(15) 6_565 6_565 ?
C8 C3 C6 117(6) 6_565 6_565 ?
C3 C3 C6 31.8(11) 6_565 6_565 ?
C8 C3 C6 19(2) . 6_565 ?
C75 C3 C6 134(2) . 6_565 ?
C6 C3 C6 104(2) . 6_565 ?
C75 C3 C6 80(2) 6_565 6_565 ?
C9 C3 C6 152(2) 6_565 6_565 ?
C7 C3 C6 80.3(14) 6_565 6_565 ?
C7 C6 C8 114(4) 6_565 6_565 ?
C7 C6 C23 29(3) 6_565 . ?
C8 C6 C23 140(4) 6_565 . ?
C7 C6 C5 144(4) 6_565 . ?
C8 C6 C5 97(3) 6_565 . ?
C23 C6 C5 116(3) . . ?
C7 C6 C3 105(3) 6_565 . ?
C8 C6 C3 11(3) 6_565 . ?
C23 C6 C3 132(3) . . ?
C5 C6 C3 107.0(13) . . ?
C7 C6 C19 67(3) 6_565 6_565 ?
C8 C6 C19 161(4) 6_565 6_565 ?
C23 C6 C19 38(2) . 6_565 ?
C5 C6 C19 78.0(19) . 6_565 ?
C3 C6 C19 163(3) . 6_565 ?
C7 C6 C9 162(5) 6_565 6_565 ?
C8 C6 C9 57(2) 6_565 6_565 ?
C23 C6 C9 152(3) . 6_565 ?
C5 C6 C9 40.3(12) . 6_565 ?
C3 C6 C9 66.7(14) . 6_565 ?
C19 C6 C9 117(2) 6_565 6_565 ?
C7 C6 C3 93(4) 6_565 6_565 ?
C8 C6 C3 21(2) 6_565 6_565 ?
C23 C6 C3 120(3) . 6_565 ?
C5 C6 C3 117.8(12) . 6_565 ?
C3 C6 C3 12.4(11) . 6_565 ?
C19 C6 C3 153(2) 6_565 6_565 ?
C9 C6 C3 77.8(12) 6_565 6_565 ?
C7 C23 C19 119(6) 6_565 6_565 ?
C7 C23 C6 32(3) 6_565 . ?
C19 C23 C6 88(4) 6_565 . ?
C7 C23 C22 79(4) 6_565 . ?
C19 C23 C22 157(5) 6_565 . ?
C6 C23 C22 110(3) . . ?
C7 C23 C31 152(6) 6_565 . ?
C19 C23 C31 47(3) 6_565 . ?
C6 C23 C31 128(3) . . ?
C22 C23 C31 110(3) . . ?
C7 C23 C77 164(6) 6_565 6_565 ?
C19 C23 C77 59(2) 6_565 6_565 ?
C6 C23 C77 144(3) . 6_565 ?
C22 C23 C77 99(3) . 6_565 ?
C31 C23 C77 15.7(14) . 6_565 ?
C7 C23 C18 127(5) 6_565 6_565 ?
C19 C23 C18 107(4) 6_565 6_565 ?
C6 C23 C18 152(3) . 6_565 ?
C22 C23 C18 50.6(18) . 6_565 ?
C31 C23 C18 60.6(19) . 6_565 ?
C77 C23 C18 48.6(14) 6_565 6_565 ?
C23 C22 C23 142(3) 6_565 . ?
C23 C22 C18 80(2) 6_565 . ?
C23 C22 C18 126(3) . . ?
C23 C22 C18 126(3) 6_565 6_565 ?
C23 C22 C18 80(2) . 6_565 ?
C18 C22 C18 47.0(19) . 6_565 ?
C23 C22 C7 115(3) 6_565 6_565 ?
C23 C22 C7 28.6(18) . 6_565 ?
C18 C22 C7 148.7(18) . 6_565 ?
C18 C22 C7 107.7(11) 6_565 6_565 ?
C23 C22 C7 28.6(18) 6_565 . ?
C23 C22 C7 115(3) . . ?
C18 C22 C7 107.7(11) . . ?
C18 C22 C7 148.7(18) 6_565 . ?
C7 C22 C7 87(3) 6_565 . ?
C4 C9 C5 107(4) 6_565 6_565 ?
C4 C9 C75 91(3) 6_565 6_565 ?
C5 C9 C75 159(4) 6_565 6_565 ?
C4 C9 C8 159(5) 6_565 . ?
C5 C9 C8 91(2) 6_565 . ?
C75 C9 C8 70(2) 6_565 . ?
C4 C9 C11 47(3) 6_565 . ?
C5 C9 C11 151(3) 6_565 . ?
C75 C9 C11 43.9(16) 6_565 . ?
C8 C9 C11 113(2) . . ?
C4 C9 C12 75(3) 6_565 . ?
C5 C9 C12 34.0(18) 6_565 . ?
C75 C9 C12 154(2) 6_565 . ?
C8 C9 C12 120(2) . . ?
C11 C9 C12 117.2(18) . . ?
C4 C9 C6 162(4) 6_565 6_565 ?
C5 C9 C6 56.8(15) 6_565 6_565 ?
C75 C9 C6 104(2) 6_565 6_565 ?
C8 C9 C6 34.0(16) . 6_565 ?
C11 C9 C6 145(2) . 6_565 ?
C12 C9 C6 88.0(17) . 6_565 ?
C4 C9 C3 145(4) 6_565 6_565 ?
C5 C9 C3 107(2) 6_565 6_565 ?
C75 C9 C3 54.3(15) 6_565 6_565 ?
C8 C9 C3 15.9(15) . 6_565 ?
C11 C9 C3 97.9(18) . 6_565 ?
C12 C9 C3 135(2) . 6_565 ?
C6 C9 C3 49.7(11) 6_565 6_565 ?
C4 C9 C70 18(4) 6_565 6_565 ?
C5 C9 C70 100(2) 6_565 6_565 ?
C75 C9 C70 93.4(19) 6_565 6_565 ?
C8 C9 C70 150(3) . 6_565 ?
C11 C9 C70 51.0(13) . 6_565 ?
C12 C9 C70 66.3(15) . 6_565 ?
C6 C9 C70 147.3(19) 6_565 6_565 ?
C3 C9 C70 142.2(19) 6_565 6_565 ?
C75 C11 C4 85(2) 6_565 6_565 ?
C75 C11 C13 159(2) 6_565 . ?
C4 C11 C13 89.3(19) 6_565 . ?
C75 C11 C9 59.2(19) 6_565 . ?
C4 C11 C9 25.7(18) 6_565 . ?
C13 C11 C9 112.6(17) . . ?
C75 C11 C74 65.8(17) 6_565 . ?
C4 C11 C74 149(2) 6_565 . ?
C13 C11 C74 114.6(17) . . ?
C9 C11 C74 124(2) . . ?
C75 C11 C70 138(2) 6_565 6_565 ?
C4 C11 C70 58.7(16) 6_565 6_565 ?
C13 C11 C70 30.7(14) . 6_565 ?
C9 C11 C70 82.1(16) . 6_565 ?
C74 C11 C70 141.4(18) . 6_565 ?
C75 C11 C73 114.8(19) 6_565 6_565 ?
C4 C11 C73 151(2) 6_565 6_565 ?
C13 C11 C73 64.8(14) . 6_565 ?
C9 C11 C73 157.8(17) . 6_565 ?
C74 C11 C73 50.4(10) . 6_565 ?
C70 C11 C73 94.3(16) 6_565 6_565 ?
C75 C11 C69 154(2) 6_565 6_565 ?
C4 C11 C69 109(2) 6_565 6_565 ?
C13 C11 C69 20.2(13) . 6_565 ?
C9 C11 C69 131.5(17) . 6_565 ?
C74 C11 C69 94.9(14) . 6_565 ?
C70 C11 C69 50.6(14) 6_565 6_565 ?
C73 C11 C69 44.7(8) 6_565 6_565 ?
C5 C12 C10 97(3) 6_565 6_565 ?
C5 C12 C54 176(4) 6_565 . ?
C10 C12 C54 82.7(18) 6_565 . ?
C5 C12 C1 75(2) 6_565 . ?
C10 C12 C1 22.2(17) 6_565 . ?
C54 C12 C1 104.8(12) . . ?
C5 C12 C4 76(2) 6_565 6_565 ?
C10 C12 C4 164(3) 6_565 6_565 ?
C54 C12 C4 103.5(19) . 6_565 ?
C1 C12 C4 149(2) . 6_565 ?
C5 C12 C9 50(2) 6_565 . ?
C10 C12 C9 141(3) 6_565 . ?
C54 C12 C9 128.3(19) . . ?
C1 C12 C9 122.5(19) . . ?
C4 C12 C9 26.4(15) 6_565 . ?
C5 C12 C21 150(3) 6_565 6_565 ?
C10 C12 C21 54.7(15) 6_565 6_565 ?
C54 C12 C21 28.6(10) . 6_565 ?
C1 C12 C21 76.9(12) . 6_565 ?
C4 C12 C21 128(2) 6_565 6_565 ?
C9 C12 C21 147.7(19) . 6_565 ?
C5 C12 C70 120(3) 6_565 6_565 ?
C10 C12 C70 137(2) 6_565 6_565 ?
C54 C12 C70 58.8(14) . 6_565 ?
C1 C12 C70 157.5(18) . 6_565 ?
C4 C12 C70 44.9(11) 6_565 6_565 ?
C9 C12 C70 69.8(15) . 6_565 ?
C21 C12 C70 84.2(14) 6_565 6_565 ?
C5 C12 C67 158(3) 6_565 6_565 ?
C10 C12 C67 96(2) 6_565 6_565 ?
C54 C12 C67 18.6(14) . 6_565 ?
C1 C12 C67 118.1(14) . 6_565 ?
C4 C12 C67 87.1(15) 6_565 6_565 ?
C9 C12 C67 110.5(16) . 6_565 ?
C21 C12 C67 41.8(9) 6_565 6_565 ?
C70 C12 C67 42.4(8) 6_565 6_565 ?
C70 C13 C69 151(4) 6_565 6_565 ?
C70 C13 C71 145(3) 6_565 . ?
C69 C13 C71 11(4) 6_565 . ?
C70 C13 C53 43(2) 6_565 . ?
C69 C13 C53 108(3) 6_565 . ?
C71 C13 C53 103.4(13) . . ?
C70 C13 C11 84(3) 6_565 . ?
C69 C13 C11 123(3) 6_565 . ?
C71 C13 C11 123.2(19) . . ?
C53 C13 C11 126.8(18) . . ?
C70 C13 C73 148(3) 6_565 6_565 ?
C69 C13 C73 54(3) 6_565 6_565 ?
C71 C13 C73 55.1(14) . 6_565 ?
C53 C13 C73 152.9(19) . 6_565 ?
C11 C13 C73 68.6(13) . 6_565 ?
C70 C13 C4 46(2) 6_565 6_565 ?
C69 C13 C4 161(3) 6_565 6_565 ?
C71 C13 C4 156(2) . 6_565 ?
C53 C13 C4 89.0(16) . 6_565 ?
C11 C13 C4 38.5(11) . 6_565 ?
C73 C13 C4 106.2(15) 6_565 6_565 ?
C70 C13 C67 37(2) 6_565 6_565 ?
C69 C13 C67 114(3) 6_565 6_565 ?
C71 C13 C67 107.7(14) . 6_565 ?
C53 C13 C67 12.3(14) . 6_565 ?
C11 C13 C67 117.0(16) . 6_565 ?
C73 C13 C67 148.1(18) 6_565 6_565 ?
C4 C13 C67 80.7(13) 6_565 6_565 ?
C14 C14 C26 90(2) 6_565 6_565 ?
C14 C14 C27 147.0(18) 6_565 6_565 ?
C26 C14 C27 70.9(16) 6_565 6_565 ?
C14 C14 C15 69.2(8) 6_565 . ?
C26 C14 C15 144(3) 6_565 . ?
C27 C14 C15 110.3(18) 6_565 . ?
C14 C14 C16 161.9(14) 6_565 . ?
C26 C14 C16 77(2) 6_565 . ?
C27 C14 C16 15(2) 6_565 . ?
C15 C14 C16 114.0(17) . . ?
C14 C14 C26 45.6(10) 6_565 . ?
C26 C14 C26 45(3) 6_565 . ?
C27 C14 C26 111(2) 6_565 . ?
C15 C14 C26 109.1(13) . . ?
C16 C14 C26 120.6(18) . . ?
C14 C14 C32 125.0(8) 6_565 6_565 ?
C26 C14 C32 125(3) 6_565 6_565 ?
C27 C14 C32 56.8(12) 6_565 6_565 ?
C15 C14 C32 57.3(9) . 6_565 ?
C16 C14 C32 56.9(14) . 6_565 ?
C26 C14 C32 145(2) . 6_565 ?
C18 C15 C18 50(2) 6_565 . ?
C18 C15 C14 129.8(15) 6_565 6_565 ?
C18 C15 C14 160.3(19) . 6_565 ?
C18 C15 C14 160.3(19) 6_565 . ?
C18 C15 C14 129.8(15) . . ?
C14 C15 C14 41.5(17) 6_565 . ?
C18 C15 C32 62.8(14) 6_565 . ?
C18 C15 C32 111.8(18) . . ?
C14 C15 C32 67.8(14) 6_565 . ?
C14 C15 C32 108.2(12) . . ?
C18 C15 C32 111.8(18) 6_565 6_565 ?
C18 C15 C32 62.8(14) . 6_565 ?
C14 C15 C32 108.2(12) 6_565 6_565 ?
C14 C15 C32 67.8(14) . 6_565 ?
C32 C15 C32 153.9(19) . 6_565 ?
C27 C16 C78 79(6) 6_565 . ?
C27 C16 C34 66(4) 6_565 . ?
C78 C16 C34 107.7(13) . . ?
C27 C16 C14 83(5) 6_565 . ?
C78 C16 C14 118(2) . . ?
C34 C16 C14 117.1(18) . . ?
C27 C16 C32 82(5) 6_565 6_565 ?
C78 C16 C32 51.3(14) . 6_565 ?
C34 C16 C32 146(2) . 6_565 ?
C14 C16 C32 67.8(15) . 6_565 ?
C27 C16 C29 57(4) 6_565 6_565 ?
C78 C16 C29 69.2(14) . 6_565 ?
C34 C16 C29 38.5(11) . 6_565 ?
C14 C16 C29 137(2) . 6_565 ?
C32 C16 C29 112.9(19) 6_565 6_565 ?
C27 C16 C26 68(5) 6_565 6_565 ?
C78 C16 C26 141(3) . 6_565 ?
C34 C16 C26 77.2(14) . 6_565 ?
C14 C16 C26 40.1(9) . 6_565 ?
C32 C16 C26 103(2) 6_565 6_565 ?
C29 C16 C26 106.0(18) 6_565 6_565 ?
C18 C18 C15 64.8(11) 6_565 . ?
C18 C18 C22 66.5(10) 6_565 . ?
C15 C18 C22 129.2(19) . . ?
C18 C18 C77 166.5(15) 6_565 . ?
C15 C18 C77 114.9(18) . . ?
C22 C18 C77 108.9(12) . . ?
C18 C18 C32 125.9(10) 6_565 6_565 ?
C15 C18 C32 62.9(12) . 6_565 ?
C22 C18 C32 150.6(16) . 6_565 ?
C77 C18 C32 52.1(15) . 6_565 ?
C18 C18 C31 154.8(10) 6_565 6_565 ?
C15 C18 C31 115.2(17) . 6_565 ?
C22 C18 C31 102.7(13) . 6_565 ?
C77 C18 C31 11.7(17) . 6_565 ?
C32 C18 C31 53.9(11) 6_565 6_565 ?
C18 C18 C23 114.4(13) 6_565 6_565 ?
C15 C18 C23 156.0(18) . 6_565 ?
C22 C18 C23 49.1(12) . 6_565 ?
C77 C18 C23 59.8(14) . 6_565 ?
C32 C18 C23 107.7(18) 6_565 6_565 ?
C31 C18 C23 54.4(15) 6_565 6_565 ?
C36 C24 C33 127(6) 6_565 6_565 ?
C36 C24 C35 16(3) 6_565 . ?
C33 C24 C35 143(5) 6_565 . ?
C36 C24 C30 120(3) 6_565 . ?
C33 C24 C30 110(4) 6_565 . ?
C35 C24 C30 104.6(14) . . ?
C36 C24 C44 63(3) 6_565 6_565 ?
C33 C24 C44 162(5) 6_565 6_565 ?
C35 C24 C44 47.7(13) . 6_565 ?
C30 C24 C44 57.1(15) . 6_565 ?
C36 C24 C25 102(4) 6_565 . ?
C33 C24 C25 26(4) 6_565 . ?
C35 C24 C25 118(3) . . ?
C30 C24 C25 132(3) . . ?
C44 C24 C25 154(3) 6_565 . ?
C36 C24 C34 170(6) 6_565 6_565 ?
C33 C24 C34 54(3) 6_565 6_565 ?
C35 C24 C34 160(2) . 6_565 ?
C30 C24 C34 56.1(17) . 6_565 ?
C44 C24 C34 112(2) 6_565 6_565 ?
C25 C24 C34 78(2) . 6_565 ?
C36 C24 C25 97(4) 6_565 6_565 ?
C33 C24 C25 31(3) 6_565 6_565 ?
C35 C24 C25 112(3) . 6_565 ?
C30 C24 C25 136(3) . 6_565 ?
C44 C24 C25 149(3) 6_565 6_565 ?
C25 C24 C25 5.8(11) . 6_565 ?
C34 C24 C25 83.1(17) 6_565 6_565 ?
C25 C25 C33 158(2) 6_565 6_565 ?
C25 C25 C26 104.7(15) 6_565 . ?
C33 C25 C26 92(3) 6_565 . ?
C25 C25 C33 17.5(16) 6_565 . ?
C33 C25 C33 140(4) 6_565 . ?
C26 C25 C33 117(2) . . ?
C25 C25 C26 63.4(15) 6_565 6_565 ?
C33 C25 C26 132(3) 6_565 6_565 ?
C26 C25 C26 41.3(19) . 6_565 ?
C33 C25 C26 77(2) . 6_565 ?
C25 C25 C24 140.2(15) 6_565 . ?
C33 C25 C24 18(2) 6_565 . ?
C26 C25 C24 107(2) . . ?
C33 C25 C24 123(2) . . ?
C26 C25 C24 143(2) 6_565 . ?
C25 C25 C24 34.0(14) 6_565 6_565 ?
C33 C25 C24 124(3) 6_565 6_565 ?
C26 C25 C24 129(2) . 6_565 ?
C33 C25 C24 16.6(16) . 6_565 ?
C26 C25 C24 91(2) 6_565 6_565 ?
C24 C25 C24 106(3) . 6_565 ?
C26 C26 C14 90(2) 6_565 6_565 ?
C26 C26 C25 75.3(15) 6_565 . ?
C14 C26 C25 164(3) 6_565 . ?
C26 C26 C14 45.6(10) 6_565 . ?
C14 C26 C14 44(2) 6_565 . ?
C25 C26 C14 120.6(19) . . ?
C26 C26 C27 144.4(11) 6_565 . ?
C14 C26 C27 67.3(19) 6_565 . ?
C25 C26 C27 123(2) . . ?
C14 C26 C27 106.8(12) . . ?
C26 C26 C25 63.4(15) 6_565 6_565 ?
C14 C26 C25 152(3) 6_565 6_565 ?
C25 C26 C25 12(2) . 6_565 ?
C14 C26 C25 109(2) . 6_565 ?
C27 C26 C25 132(2) . 6_565 ?
C26 C26 C16 149.7(12) 6_565 6_565 ?
C14 C26 C16 62.9(19) 6_565 6_565 ?
C25 C26 C16 130(2) . 6_565 ?
C14 C26 C16 105.9(16) . 6_565 ?
C27 C26 C16 13.9(19) . 6_565 ?
C25 C26 C16 141(2) 6_565 6_565 ?
C26 C26 C33 112.0(13) 6_565 6_565 ?
C14 C26 C33 153(3) 6_565 6_565 ?
C25 C26 C33 38(2) . 6_565 ?
C14 C26 C33 154(2) . 6_565 ?
C27 C26 C33 86.4(18) . 6_565 ?
C25 C26 C33 49.6(9) 6_565 6_565 ?
C16 C26 C33 92.1(17) 6_565 6_565 ?
C26 C26 C34 153.4(10) 6_565 6_565 ?
C14 C26 C34 110(3) 6_565 6_565 ?
C25 C26 C34 82.4(19) . 6_565 ?
C14 C26 C34 150.6(16) . 6_565 ?
C27 C26 C34 44.3(14) . 6_565 ?
C25 C26 C34 93.9(14) 6_565 6_565 ?
C16 C26 C34 47.8(11) 6_565 6_565 ?
C33 C26 C34 44.4(9) 6_565 6_565 ?
C16 C27 C34 99(5) 6_565 6_565 ?
C16 C27 C78 85(6) 6_565 6_565 ?
C34 C27 C78 116(2) 6_565 6_565 ?
C16 C27 C14 82(5) 6_565 6_565 ?
C34 C27 C14 125(2) 6_565 6_565 ?
C78 C27 C14 119.4(19) 6_565 6_565 ?
C16 C27 C29 111(5) 6_565 . ?
C34 C27 C29 43.1(15) 6_565 . ?
C78 C27 C29 75.2(17) 6_565 . ?
C14 C27 C29 162(3) 6_565 . ?
C16 C27 C32 83(5) 6_565 . ?
C34 C27 C32 167(2) 6_565 . ?
C78 C27 C32 51.8(13) 6_565 . ?
C14 C27 C32 67.8(12) 6_565 . ?
C29 C27 C32 124.5(18) . . ?
C16 C27 C26 98(6) 6_565 . ?
C34 C27 C26 84(2) 6_565 . ?
C78 C27 C26 159.2(19) 6_565 . ?
C14 C27 C26 41.9(9) 6_565 . ?
C29 C27 C26 122(2) . . ?
C32 C27 C26 108.1(12) . . ?
C47 C28 C48 101(3) 6_565 6_565 ?
C47 C28 C46 86(3) 6_565 6_565 ?
C48 C28 C46 167(3) 6_565 6_565 ?
C47 C28 C29 72(3) 6_565 . ?
C48 C28 C29 162(2) 6_565 . ?
C46 C28 C29 31.6(13) 6_565 . ?
C47 C28 C40 157(4) 6_565 . ?
C48 C28 C40 67.8(17) 6_565 . ?
C46 C28 C40 101.5(19) 6_565 . ?
C29 C28 C40 124.5(18) . . ?
C47 C28 C17 71(3) 6_565 . ?
C48 C28 C17 47.5(16) 6_565 . ?
C46 C28 C17 146(2) 6_565 . ?
C29 C28 C17 114.6(16) . . ?
C40 C28 C17 109.7(12) . . ?
C47 C28 C78 37(3) 6_565 6_565 ?
C48 C28 C78 102(2) 6_565 6_565 ?
C46 C28 C78 90.1(16) 6_565 6_565 ?
C29 C28 C78 61.7(13) . 6_565 ?
C40 C28 C78 161.1(19) . 6_565 ?
C17 C28 C78 56.0(12) . 6_565 ?
C47 C28 C51 147(4) 6_565 6_565 ?
C48 C28 C51 47.2(13) 6_565 6_565 ?
C46 C28 C51 122.9(19) 6_565 6_565 ?
C29 C28 C51 141.5(19) . 6_565 ?
C40 C28 C51 21.7(10) . 6_565 ?
C17 C28 C51 88.1(12) . 6_565 ?
C78 C28 C51 142.4(17) 6_565 6_565 ?
C47 C28 C45 130(3) 6_565 6_565 ?
C48 C28 C45 127(2) 6_565 6_565 ?
C46 C28 C45 44.1(12) 6_565 6_565 ?
C29 C28 C45 65.6(13) . 6_565 ?
C40 C28 C45 59.5(13) . 6_565 ?
C17 C28 C45 152.1(17) . 6_565 ?
C78 C28 C45 126.1(15) 6_565 6_565 ?
C51 C28 C45 79.8(12) 6_565 6_565 ?
C46 C29 C34 108(3) 6_565 6_565 ?
C46 C29 C47 79(3) 6_565 6_565 ?
C34 C29 C47 152(3) 6_565 6_565 ?
C46 C29 C28 67(3) 6_565 . ?
C34 C29 C28 174(2) 6_565 . ?
C47 C29 C28 25.7(14) 6_565 . ?
C46 C29 C27 163(3) 6_565 . ?
C34 C29 C27 62.0(19) 6_565 . ?
C47 C29 C27 104(2) 6_565 . ?
C28 C29 C27 121.8(18) . . ?
C46 C29 C30 51(3) 6_565 . ?
C34 C29 C30 72(2) 6_565 . ?
C47 C29 C30 126(2) 6_565 . ?
C28 C29 C30 106.0(18) . . ?
C27 C29 C30 130(2) . . ?
C46 C29 C16 151(3) 6_565 6_565 ?
C34 C29 C16 60.7(16) 6_565 6_565 ?
C47 C29 C16 100.1(19) 6_565 6_565 ?
C28 C29 C16 121.8(18) . 6_565 ?
C27 C29 C16 13(2) . 6_565 ?
C30 C29 C16 132(2) . 6_565 ?
C46 C29 C78 131(3) 6_565 6_565 ?
C34 C29 C78 111(2) 6_565 6_565 ?
C47 C29 C78 53.1(11) 6_565 6_565 ?
C28 C29 C78 71.9(15) . 6_565 ?
C27 C29 C78 51.2(15) . 6_565 ?
C30 C29 C78 174.9(18) . 6_565 ?
C16 C29 C78 50.0(9) 6_565 6_565 ?
C46 C29 C45 37(2) 6_565 6_565 ?
C34 C29 C45 106(2) 6_565 6_565 ?
C47 C29 C45 95.1(17) 6_565 6_565 ?
C28 C29 C45 72.0(14) . 6_565 ?
C27 C29 C45 155(2) . 6_565 ?
C30 C29 C45 34.6(13) . 6_565 ?
C16 C29 C45 164(2) 6_565 6_565 ?
C78 C29 C45 142.2(18) 6_565 6_565 ?
C46 C30 C45 78(2) 6_565 6_565 ?
C46 C30 C24 136(3) 6_565 . ?
C45 C30 C24 135(3) 6_565 . ?
C46 C30 C42 110(2) 6_565 . ?
C45 C30 C42 32.8(17) 6_565 . ?
C24 C30 C42 109.6(14) . . ?
C46 C30 C29 31.1(15) 6_565 . ?
C45 C30 C29 97(2) 6_565 . ?
C24 C30 C29 106(2) . . ?
C42 C30 C29 129.6(19) . . ?
C46 C30 C34 65.3(16) 6_565 6_565 ?
C45 C30 C34 138(2) 6_565 6_565 ?
C24 C30 C34 72(2) . 6_565 ?
C42 C30 C34 166.7(19) . 6_565 ?
C29 C30 C34 40.6(13) . 6_565 ?
C46 C30 C44 146(3) 6_565 6_565 ?
C45 C30 C44 69.0(18) 6_565 6_565 ?
C24 C30 C44 70.3(17) . 6_565 ?
C42 C30 C44 39.4(15) . 6_565 ?
C29 C30 C44 147(2) . 6_565 ?
C34 C30 C44 140(3) 6_565 6_565 ?
C46 C30 C33 113(2) 6_565 6_565 ?
C45 C30 C33 148(2) 6_565 6_565 ?
C24 C30 C33 23.4(16) . 6_565 ?
C42 C30 C33 131.8(18) . 6_565 ?
C29 C30 C33 83.5(17) . 6_565 ?
C34 C30 C33 48.3(12) 6_565 6_565 ?
C44 C30 C33 93(2) 6_565 6_565 ?
C46 C30 C36 154(3) 6_565 6_565 ?
C45 C30 C36 115(2) 6_565 6_565 ?
C24 C30 C36 21.1(14) . 6_565 ?
C42 C30 C36 88.6(15) . 6_565 ?
C29 C30 C36 123(2) . 6_565 ?
C34 C30 C36 92.4(19) 6_565 6_565 ?
C44 C30 C36 49.2(12) 6_565 6_565 ?
C33 C30 C36 44.2(10) 6_565 6_565 ?
C77 C31 C19 112(5) 6_565 6_565 ?
C77 C31 C78 97(5) 6_565 6_565 ?
C19 C31 C78 151(3) 6_565 6_565 ?
C77 C31 C17 160(6) 6_565 . ?
C19 C31 C17 78(2) 6_565 . ?
C78 C31 C17 72.5(19) 6_565 . ?
C77 C31 C32 55(5) 6_565 . ?
C19 C31 C32 153(3) 6_565 . ?
C78 C31 C32 52.8(15) 6_565 . ?
C17 C31 C32 123(2) . . ?
C77 C31 C23 85(5) 6_565 . ?
C19 C31 C23 36(2) 6_565 . ?
C78 C31 C23 162(3) 6_565 . ?
C17 C31 C23 110(2) . . ?
C32 C31 C23 117(2) . . ?
C77 C31 C18 41(5) 6_565 6_565 ?
C19 C31 C18 101(2) 6_565 6_565 ?
C78 C31 C18 106(2) 6_565 6_565 ?
C17 C31 C18 157.8(19) . 6_565 ?
C32 C31 C18 53.2(13) . 6_565 ?
C23 C31 C18 65(2) . 6_565 ?
C77 C31 C1 151(6) 6_565 6_565 ?
C19 C31 C1 44.0(14) 6_565 6_565 ?
C78 C31 C1 107(2) 6_565 6_565 ?
C17 C31 C1 34.1(12) . 6_565 ?
C32 C31 C1 153.8(19) . 6_565 ?
C23 C31 C1 77.2(19) . 6_565 ?
C18 C31 C1 139.9(18) 6_565 6_565 ?
C78 C32 C77 68.4(15) 6_565 6_565 ?
C78 C32 C27 61.2(18) 6_565 . ?
C77 C32 C27 127.0(18) 6_565 . ?
C78 C32 C16 62.2(13) 6_565 6_565 ?
C77 C32 C16 130.6(18) 6_565 6_565 ?
C27 C32 C16 15(2) . 6_565 ?
C78 C32 C15 162(2) 6_565 . ?
C77 C32 C15 117.2(19) 6_565 . ?
C27 C32 C15 106.7(12) . . ?
C16 C32 C15 110.0(17) 6_565 . ?
C78 C32 C18 128(2) 6_565 6_565 ?
C77 C32 C18 62.9(14) 6_565 6_565 ?
C27 C32 C18 147.3(18) . 6_565 ?
C16 C32 C18 159.8(19) 6_565 6_565 ?
C15 C32 C18 54.3(10) . 6_565 ?
C78 C32 C31 55.8(16) 6_565 . ?
C77 C32 C31 16.7(18) 6_565 . ?
C27 C32 C31 111.1(16) . . ?
C16 C32 C31 116.9(16) 6_565 . ?
C15 C32 C31 125.2(19) . . ?
C18 C32 C31 72.8(16) 6_565 . ?
C78 C32 C14 116.4(19) 6_565 6_565 ?
C77 C32 C14 168(2) 6_565 6_565 ?
C27 C32 C14 55.4(11) . 6_565 ?
C16 C32 C14 55.3(12) 6_565 6_565 ?
C15 C32 C14 54.9(9) . 6_565 ?
C18 C32 C14 108.6(12) 6_565 6_565 ?
C31 C32 C14 157.9(16) . 6_565 ?
C24 C33 C25 137(5) 6_565 6_565 ?
C24 C33 C34 99(3) 6_565 . ?
C25 C33 C34 120(2) 6_565 . ?
C24 C33 C25 132(5) 6_565 . ?
C25 C33 C25 4.9(12) 6_565 . ?
C34 C33 C25 124(2) . . ?
C24 C33 C36 27(3) 6_565 . ?
C25 C33 C36 110(3) 6_565 . ?
C34 C33 C36 124.8(19) . . ?
C25 C33 C36 106(2) . . ?
C24 C33 C30 46(3) 6_565 6_565 ?
C25 C33 C30 159(2) 6_565 6_565 ?
C34 C33 C30 52.5(13) . 6_565 ?
C25 C33 C30 158(2) . 6_565 ?
C36 C33 C30 72.4(15) . 6_565 ?
C24 C33 C26 157(5) 6_565 6_565 ?
C25 C33 C26 50.0(14) 6_565 6_565 ?
C34 C33 C26 70.0(16) . 6_565 ?
C25 C33 C26 53.8(14) . 6_565 ?
C36 C33 C26 152(2) . 6_565 ?
C30 C33 C26 118.3(18) 6_565 6_565 ?
C29 C34 C27 74.9(18) 6_565 6_565 ?
C29 C34 C33 131(2) 6_565 . ?
C27 C34 C33 113(2) 6_565 . ?
C29 C34 C16 80.8(19) 6_565 . ?
C27 C34 C16 15(2) 6_565 . ?
C33 C34 C16 120.4(18) . . ?
C29 C34 C46 29.8(15) 6_565 . ?
C27 C34 C46 103.8(17) 6_565 . ?
C33 C34 C46 123.4(17) . . ?
C16 C34 C46 106.8(13) . . ?
C29 C34 C30 67.4(18) 6_565 6_565 ?
C27 C34 C30 137(2) 6_565 6_565 ?
C33 C34 C30 79.2(18) . 6_565 ?
C16 C34 C30 147.5(17) . 6_565 ?
C46 C34 C30 45.2(15) . 6_565 ?
C29 C34 C24 111(2) 6_565 6_565 ?
C27 C34 C24 132(3) 6_565 6_565 ?
C33 C34 C24 27.0(15) . 6_565 ?
C16 C34 C24 144(2) . 6_565 ?
C46 C34 C24 96.9(17) . 6_565 ?
C30 C34 C24 52.3(13) 6_565 6_565 ?
C29 C34 C26 120.4(19) 6_565 6_565 ?
C27 C34 C26 51.5(13) 6_565 6_565 ?
C33 C34 C26 65.6(14) . 6_565 ?
C16 C34 C26 55.0(13) . 6_565 ?
C46 C34 C26 149.3(15) . 6_565 ?
C30 C34 C26 138(2) 6_565 6_565 ?
C24 C34 C26 91.1(19) 6_565 6_565 ?
C36 C35 C44 96(4) 6_565 6_565 ?
C36 C35 C76 103(5) 6_565 . ?
C44 C35 C76 140(3) 6_565 . ?
C36 C35 C24 20(4) 6_565 . ?
C44 C35 C24 77.1(18) 6_565 . ?
C76 C35 C24 122(3) . . ?
C36 C35 C37 130(4) 6_565 . ?
C44 C35 C37 34.4(16) 6_565 . ?
C76 C35 C37 114(2) . . ?
C24 C35 C37 111.4(14) . . ?
C36 C35 C59 144(5) 6_565 6_565 ?
C44 C35 C59 97(2) 6_565 6_565 ?
C76 C35 C59 48.8(12) . 6_565 ?
C24 C35 C59 151(3) . 6_565 ?
C37 C35 C59 65.4(16) . 6_565 ?
C36 C35 C55 138(4) 6_565 6_565 ?
C44 C35 C55 47.4(17) 6_565 6_565 ?
C76 C35 C55 98.1(19) . 6_565 ?
C24 C35 C55 122.1(18) . 6_565 ?
C37 C35 C55 15.8(19) . 6_565 ?
C59 C35 C55 50.1(14) 6_565 6_565 ?
C35 C36 C24 144(6) 6_565 6_565 ?
C35 C36 C33 169(4) 6_565 . ?
C24 C36 C33 26(3) 6_565 . ?
C35 C36 C44 57(3) 6_565 . ?
C24 C36 C44 88(3) 6_565 . ?
C33 C36 C44 112(2) . . ?
C35 C36 C76 53(4) 6_565 . ?
C24 C36 C76 157(5) 6_565 . ?
C33 C36 C76 135(3) . . ?
C44 C36 C76 103(2) . . ?
C35 C36 C30 106(4) 6_565 6_565 ?
C24 C36 C30 39(2) 6_565 6_565 ?
C33 C36 C30 63.4(15) . 6_565 ?
C44 C36 C30 49.0(15) . 6_565 ?
C76 C36 C30 147.9(19) . 6_565 ?
C35 C36 C37 34(3) 6_565 6_565 ?
C24 C36 C37 111(4) 6_565 6_565 ?
C33 C36 C37 135(2) . 6_565 ?
C44 C36 C37 23.5(14) . 6_565 ?
C76 C36 C37 81.1(17) . 6_565 ?
C30 C36 C37 72.6(15) 6_565 6_565 ?
C55 C37 C44 144(6) 6_565 6_565 ?
C55 C37 C35 134(5) 6_565 . ?
C44 C37 C35 63(3) 6_565 . ?
C55 C37 C42 111(4) 6_565 . ?
C44 C37 C42 43(3) 6_565 . ?
C35 C37 C42 105.2(12) . . ?
C55 C37 C38 10(4) 6_565 . ?
C44 C37 C38 149(4) 6_565 . ?
C35 C37 C38 124(2) . . ?
C42 C37 C38 121(2) . . ?
C55 C37 C59 64(4) 6_565 6_565 ?
C44 C37 C59 127(4) 6_565 6_565 ?
C35 C37 C59 70.9(15) . 6_565 ?
C42 C37 C59 155(2) . 6_565 ?
C38 C37 C59 54.3(14) . 6_565 ?
C55 C37 C36 142(6) 6_565 6_565 ?
C44 C37 C36 48(3) 6_565 6_565 ?
C35 C37 C36 15.4(13) . 6_565 ?
C42 C37 C36 90.3(15) . 6_565 ?
C38 C37 C36 134(2) . 6_565 ?
C59 C37 C36 83.0(17) 6_565 6_565 ?
C55 C38 C57 97(4) 6_565 6_565 ?
C55 C38 C58 131(5) 6_565 . ?
C57 C38 C58 119(2) 6_565 . ?
C55 C38 C39 103(4) 6_565 . ?
C57 C38 C39 10(2) 6_565 . ?
C58 C38 C39 118.2(19) . . ?
C55 C38 C37 11(4) 6_565 . ?
C57 C38 C37 108(2) 6_565 . ?
C58 C38 C37 120.4(19) . . ?
C39 C38 C37 113.9(19) . . ?
C55 C38 C59 88(4) 6_565 6_565 ?
C57 C38 C59 152(3) 6_565 6_565 ?
C58 C38 C59 45.0(13) . 6_565 ?
C39 C38 C59 158(2) . 6_565 ?
C37 C38 C59 76.6(16) . 6_565 ?
C55 C38 C56 145(4) 6_565 6_565 ?
C57 C38 C56 51.5(15) 6_565 6_565 ?
C58 C38 C56 69.2(14) . 6_565 ?
C39 C38 C56 49.0(12) . 6_565 ?
C37 C38 C56 152(2) . 6_565 ?
C59 C38 C56 113(2) 6_565 6_565 ?
C57 C39 C64 121(8) 6_565 . ?
C57 C39 C56 90(7) 6_565 6_565 ?
C64 C39 C56 39.2(14) . 6_565 ?
C57 C39 C38 38(7) 6_565 . ?
C64 C39 C38 121.0(18) . . ?
C56 C39 C38 81.9(16) 6_565 . ?
C57 C39 C43 94(7) 6_565 . ?
C64 C39 C43 105.1(12) . . ?
C56 C39 C43 135.9(19) 6_565 . ?
C38 C39 C43 124.9(19) . . ?
C57 C39 C49 90(7) 6_565 6_565 ?
C64 C39 C49 97.1(16) . 6_565 ?
C56 C39 C49 124(2) 6_565 6_565 ?
C38 C39 C49 125(2) . 6_565 ?
C43 C39 C49 13(2) . 6_565 ?
C57 C39 C55 30(8) 6_565 6_565 ?
C64 C39 C55 142(2) . 6_565 ?
C56 C39 C55 103(2) 6_565 6_565 ?
C38 C39 C55 23.4(17) . 6_565 ?
C43 C39 C55 102.1(19) . 6_565 ?
C49 C39 C55 104(2) 6_565 6_565 ?
C51 C40 C50 101(3) 6_565 6_565 ?
C51 C40 C28 118(3) 6_565 . ?
C50 C40 C28 132(3) 6_565 . ?
C51 C40 C21 11(3) 6_565 . ?
C50 C40 C21 108(2) 6_565 . ?
C28 C40 C21 107.9(12) . . ?
C51 C40 C41 113(3) 6_565 . ?
C50 C40 C41 15.7(18) 6_565 . ?
C28 C40 C41 125.6(18) . . ?
C21 C40 C41 121.5(17) . . ?
C51 C40 C48 72(2) 6_565 6_565 ?
C50 C40 C48 164(3) 6_565 6_565 ?
C28 C40 C48 47.8(13) . 6_565 ?
C21 C40 C48 63.5(13) . 6_565 ?
C41 C40 C48 173(2) . 6_565 ?
C51 C40 C45 154(4) 6_565 6_565 ?
C50 C40 C45 56.6(17) 6_565 6_565 ?
C28 C40 C45 76.9(15) . 6_565 ?
C21 C40 C45 153(2) . 6_565 ?
C41 C40 C45 48.8(12) . 6_565 ?
C48 C40 C45 124.4(18) 6_565 6_565 ?
C51 C40 C47 117(3) 6_565 6_565 ?
C50 C40 C47 136(2) 6_565 6_565 ?
C28 C40 C47 6.9(14) . 6_565 ?
C21 C40 C47 107.4(13) . 6_565 ?
C41 C40 C47 128.7(16) . 6_565 ?
C48 C40 C47 45.1(10) 6_565 6_565 ?
C45 C40 C47 80.5(12) 6_565 6_565 ?
C50 C41 C45 93(4) 6_565 6_565 ?
C50 C41 C43 85(4) 6_565 . ?
C45 C41 C43 141(3) 6_565 . ?
C50 C41 C42 119(5) 6_565 . ?
C45 C41 C42 32.2(14) 6_565 . ?
C43 C41 C42 119(2) . . ?
C50 C41 C40 33(4) 6_565 . ?
C45 C41 C40 78.5(17) 6_565 . ?
C43 C41 C40 115.5(18) . . ?
C42 C41 C40 110.5(17) . . ?
C50 C41 C49 75(4) 6_565 6_565 ?
C45 C41 C49 134(3) 6_565 6_565 ?
C43 C41 C49 12(2) . 6_565 ?
C42 C41 C49 119(2) . 6_565 ?
C40 C41 C49 106(2) . 6_565 ?
C50 C41 C51 22(4) 6_565 6_565 ?
C45 C41 C51 99.8(18) 6_565 6_565 ?
C43 C41 C51 93.1(16) . 6_565 ?
C42 C41 C51 130.8(18) . 6_565 ?
C40 C41 C51 23.1(12) . 6_565 ?
C49 C41 C51 85.0(19) 6_565 6_565 ?
C45 C42 C44 118(4) 6_565 6_565 ?
C45 C42 C30 51(3) 6_565 . ?
C44 C42 C30 75(2) 6_565 . ?
C45 C42 C37 145(3) 6_565 . ?
C44 C42 C37 34(2) 6_565 . ?
C30 C42 C37 108.5(13) . . ?
C45 C42 C41 70(2) 6_565 . ?
C44 C42 C41 149(3) 6_565 . ?
C30 C42 C41 120.9(18) . . ?
C37 C42 C41 123(2) . . ?
C45 C42 C50 59(2) 6_565 6_565 ?
C44 C42 C50 141(3) 6_565 6_565 ?
C30 C42 C50 109.3(17) . 6_565 ?
C37 C42 C50 125(2) . 6_565 ?
C41 C42 C50 15.3(13) . 6_565 ?
C45 C42 C55 144(4) 6_565 6_565 ?
C44 C42 C55 55(2) 6_565 6_565 ?
C30 C42 C55 128(2) . 6_565 ?
C37 C42 C55 23.1(16) . 6_565 ?
C41 C42 C55 100(2) . 6_565 ?
C50 C42 C55 103.1(19) 6_565 6_565 ?
C45 C42 C46 22(2) 6_565 6_565 ?
C44 C42 C46 104(2) 6_565 6_565 ?
C30 C42 C46 30.5(13) . 6_565 ?
C37 C42 C46 137.1(16) . 6_565 ?
C41 C42 C46 91.0(14) . 6_565 ?
C50 C42 C46 81.0(13) 6_565 6_565 ?
C55 C42 C46 150(2) 6_565 6_565 ?
C49 C43 C41 103(8) 6_565 . ?
C49 C43 C39 89(7) 6_565 . ?
C41 C43 C39 117.6(18) . . ?
C49 C43 C68 51(7) 6_565 . ?
C41 C43 C68 123.6(18) . . ?
C39 C43 C68 111.1(12) . . ?
C49 C43 C50 85(7) 6_565 6_565 ?
C41 C43 C50 20.7(14) . 6_565 ?
C39 C43 C50 128(2) . 6_565 ?
C68 C43 C50 104.2(18) . 6_565 ?
C49 C43 C57 85(7) 6_565 6_565 ?
C41 C43 C57 107(2) . 6_565 ?
C39 C43 C57 12.6(19) . 6_565 ?
C68 C43 C57 116.5(18) . 6_565 ?
C50 C43 C57 115(2) 6_565 6_565 ?
C49 C43 C52 40(6) 6_565 6_565 ?
C41 C43 C52 125(2) . 6_565 ?
C39 C43 C52 103.0(17) . 6_565 ?
C68 C43 C52 11.8(14) . 6_565 ?
C50 C43 C52 105(2) 6_565 6_565 ?
C57 C43 C52 107(2) 6_565 6_565 ?
C37 C44 C42 104(4) 6_565 6_565 ?
C37 C44 C35 83(3) 6_565 6_565 ?
C42 C44 C35 173(4) 6_565 6_565 ?
C37 C44 C30 169(4) 6_565 6_565 ?
C42 C44 C30 66(2) 6_565 6_565 ?
C35 C44 C30 108(2) 6_565 6_565 ?
C37 C44 C55 18(3) 6_565 . ?
C42 C44 C55 93(3) 6_565 . ?
C35 C44 C55 94(3) 6_565 . ?
C30 C44 C55 155(2) 6_565 . ?
C37 C44 C36 109(3) 6_565 . ?
C42 C44 C36 148(3) 6_565 . ?
C35 C44 C36 26.2(18) 6_565 . ?
C30 C44 C36 82(2) 6_565 . ?
C55 C44 C36 118(3) . . ?
C37 C44 C45 127(3) 6_565 . ?
C42 C44 C45 27.0(17) 6_565 . ?
C35 C44 C45 148(2) 6_565 . ?
C30 C44 C45 43.0(15) 6_565 . ?
C55 C44 C45 112.5(19) . . ?
C36 C44 C45 121.9(19) . . ?
C37 C44 C24 138(4) 6_565 6_565 ?
C42 C44 C24 118(3) 6_565 6_565 ?
C35 C44 C24 55.2(15) 6_565 6_565 ?
C30 C44 C24 52.6(12) 6_565 6_565 ?
C55 C44 C24 145(3) . 6_565 ?
C36 C44 C24 29.2(17) . 6_565 ?
C45 C44 C24 93.6(19) . 6_565 ?
C42 C45 C30 97(3) 6_565 6_565 ?
C42 C45 C41 77(2) 6_565 6_565 ?
C30 C45 C41 174(3) 6_565 6_565 ?
C42 C45 C46 146(3) 6_565 . ?
C30 C45 C46 51.7(18) 6_565 . ?
C41 C45 C46 133(2) 6_565 . ?
C42 C45 C50 94(3) 6_565 . ?
C30 C45 C50 166(2) 6_565 . ?
C41 C45 C50 20.4(14) 6_565 . ?
C46 C45 C50 119.2(19) . . ?
C42 C45 C44 35(3) 6_565 . ?
C30 C45 C44 68(2) 6_565 . ?
C41 C45 C44 107(2) 6_565 . ?
C46 C45 C44 119.3(17) . . ?
C50 C45 C44 118.3(17) . . ?
C42 C45 C40 130(3) 6_565 6_565 ?
C30 C45 C40 133(2) 6_565 6_565 ?
C41 C45 C40 52.7(12) 6_565 6_565 ?
C46 C45 C40 83.1(16) . 6_565 ?
C50 C45 C40 36.1(13) . 6_565 ?
C44 C45 C40 150.9(17) . 6_565 ?
C42 C45 C29 143(3) 6_565 6_565 ?
C30 C45 C29 48.0(13) 6_565 6_565 ?
C41 C45 C29 138(2) 6_565 6_565 ?
C46 C45 C29 19.0(12) . 6_565 ?
C50 C45 C29 119.3(17) . 6_565 ?
C44 C45 C29 109.7(16) . 6_565 ?
C40 C45 C29 85.6(14) 6_565 6_565 ?
C42 C45 C28 173(3) 6_565 6_565 ?
C30 C45 C28 89.8(18) 6_565 6_565 ?
C41 C45 C28 96.3(17) 6_565 6_565 ?
C46 C45 C28 41.0(12) . 6_565 ?
C50 C45 C28 79.0(14) . 6_565 ?
C44 C45 C28 148.0(16) . 6_565 ?
C40 C45 C28 43.6(8) 6_565 6_565 ?
C29 C45 C28 42.3(8) 6_565 6_565 ?
C29 C46 C30 98(3) 6_565 6_565 ?
C29 C46 C28 81(3) 6_565 6_565 ?
C30 C46 C28 138(3) 6_565 6_565 ?
C29 C46 C45 124(3) 6_565 . ?
C30 C46 C45 50.2(19) 6_565 . ?
C28 C46 C45 94.9(19) 6_565 . ?
C29 C46 C47 70(3) 6_565 . ?
C30 C46 C47 159(3) 6_565 . ?
C28 C46 C47 25.9(15) 6_565 . ?
C45 C46 C47 120.7(19) . . ?
C29 C46 C34 42(2) 6_565 . ?
C30 C46 C34 69(2) 6_565 . ?
C28 C46 C34 123.5(18) 6_565 . ?
C45 C46 C34 116.4(17) . . ?
C47 C46 C34 107.7(13) . . ?
C29 C46 C42 124(3) 6_565 6_565 ?
C30 C46 C42 39.6(14) 6_565 6_565 ?
C28 C46 C42 106.9(18) 6_565 6_565 ?
C45 C46 C42 12.0(11) . 6_565 ?
C47 C46 C42 132.7(17) . 6_565 ?
C34 C46 C42 108.1(15) . 6_565 ?
C28 C47 C17 84(3) 6_565 6_565 ?
C28 C47 C29 82(3) 6_565 6_565 ?
C17 C47 C29 124(2) 6_565 6_565 ?
C28 C47 C78 128(5) 6_565 . ?
C17 C47 C78 70.0(18) 6_565 . ?
C29 C47 C78 76.7(16) 6_565 . ?
C28 C47 C48 53(3) 6_565 . ?
C17 C47 C48 45.4(15) 6_565 . ?
C29 C47 C48 133(3) 6_565 . ?
C78 C47 C48 115(2) . . ?
C28 C47 C46 68(3) 6_565 . ?
C17 C47 C46 142(2) 6_565 . ?
C29 C47 C46 31.3(12) 6_565 . ?
C78 C47 C46 107.4(13) . . ?
C48 C47 C46 120.6(19) . . ?
C28 C47 C40 16(3) 6_565 6_565 ?
C17 C47 C40 85.5(15) 6_565 6_565 ?
C29 C47 C40 94.5(18) 6_565 6_565 ?
C78 C47 C40 142(3) . 6_565 ?
C48 C47 C40 46.5(13) . 6_565 ?
C46 C47 C40 74.4(14) . 6_565 ?
C17 C48 C28 80(2) 6_565 6_565 ?
C17 C48 C10 74.4(18) 6_565 6_565 ?
C28 C48 C10 138(3) 6_565 6_565 ?
C17 C48 C47 64.4(19) 6_565 . ?
C28 C48 C47 25.4(16) 6_565 . ?
C10 C48 C47 137(2) 6_565 . ?
C17 C48 C1 52.8(18) 6_565 . ?
C28 C48 C1 129(3) 6_565 . ?
C10 C48 C1 24.6(14) 6_565 . ?
C47 C48 C1 117(2) . . ?
C17 C48 C51 142(3) 6_565 . ?
C28 C48 C51 96(2) 6_565 . ?
C10 C48 C51 85.0(17) 6_565 . ?
C47 C48 C51 121(2) . . ?
C1 C48 C51 109.5(14) . . ?
C17 C48 C40 134(3) 6_565 6_565 ?
C28 C48 C40 64.5(16) 6_565 6_565 ?
C10 C48 C40 114(2) 6_565 6_565 ?
C47 C48 C40 88.4(17) . 6_565 ?
C1 C48 C40 136(2) . 6_565 ?
C51 C48 C40 32.9(14) . 6_565 ?
C17 C48 C21 129(2) 6_565 6_565 ?
C28 C48 C21 118(3) 6_565 6_565 ?
C10 C48 C21 60.7(12) 6_565 6_565 ?
C47 C48 C21 143(2) . 6_565 ?
C1 C48 C21 85.3(15) . 6_565 ?
C51 C48 C21 25.0(12) . 6_565 ?
C40 C48 C21 57.4(13) 6_565 6_565 ?
C43 C49 C68 118(8) 6_565 6_565 ?
C43 C49 C50 82(6) 6_565 . ?
C68 C49 C50 114(3) 6_565 . ?
C43 C49 C39 78(7) 6_565 6_565 ?
C68 C49 C39 121(2) 6_565 6_565 ?
C50 C49 C39 125(2) . 6_565 ?
C43 C49 C52 132(8) 6_565 . ?
C68 C49 C52 15.3(17) 6_565 . ?
C50 C49 C52 118(3) . . ?
C39 C49 C52 114(2) 6_565 . ?
C43 C49 C57 82(7) 6_565 . ?
C68 C49 C57 129(2) 6_565 . ?
C50 C49 C57 114.5(19) . . ?
C39 C49 C57 12.6(19) 6_565 . ?
C52 C49 C57 120(2) . . ?
C43 C49 C41 65(6) 6_565 6_565 ?
C68 C49 C41 130(3) 6_565 6_565 ?
C50 C49 C41 19.9(13) . 6_565 ?
C39 C49 C41 109(2) 6_565 6_565 ?
C52 C49 C41 136(3) . 6_565 ?
C57 C49 C41 101.1(19) . 6_565 ?
C41 C50 C40 131(5) 6_565 6_565 ?
C41 C50 C51 150(5) 6_565 . ?
C40 C50 C51 33.6(17) 6_565 . ?
C41 C50 C49 85(4) 6_565 . ?
C40 C50 C49 140(3) 6_565 . ?
C51 C50 C49 107(2) . . ?
C41 C50 C43 74(4) 6_565 6_565 ?
C40 C50 C43 147(3) 6_565 6_565 ?
C51 C50 C43 114(2) . 6_565 ?
C49 C50 C43 13(2) . 6_565 ?
C41 C50 C45 67(4) 6_565 . ?
C40 C50 C45 87(2) 6_565 . ?
C51 C50 C45 119.5(19) . . ?
C49 C50 C45 128(2) . . ?
C43 C50 C45 125(2) 6_565 . ?
C41 C50 C42 46(4) 6_565 6_565 ?
C40 C50 C42 113(2) 6_565 6_565 ?
C51 C50 C42 146(2) . 6_565 ?
C49 C50 C42 104.0(19) . 6_565 ?
C43 C50 C42 99.1(19) 6_565 6_565 ?
C45 C50 C42 26.5(12) . 6_565 ?
C41 C50 C21 158(5) 6_565 6_565 ?
C40 C50 C21 42.3(15) 6_565 6_565 ?
C51 C50 C21 10.5(18) . 6_565 ?
C49 C50 C21 97.6(19) . 6_565 ?
C43 C50 C21 106.0(17) 6_565 6_565 ?
C45 C50 C21 125.0(17) . 6_565 ?
C42 C50 C21 150.5(18) 6_565 6_565 ?
C21 C51 C40 154(6) 6_565 6_565 ?
C21 C51 C54 18(3) 6_565 . ?
C40 C51 C54 164(6) 6_565 . ?
C21 C51 C48 84(3) 6_565 . ?
C40 C51 C48 75(3) 6_565 . ?
C54 C51 C48 102.8(13) . . ?
C21 C51 C50 145(6) 6_565 . ?
C40 C51 C50 45(2) 6_565 . ?
C54 C51 C50 131(3) . . ?
C48 C51 C50 118(2) . . ?
C21 C51 C67 47(3) 6_565 6_565 ?
C40 C51 C67 145(4) 6_565 6_565 ?
C54 C51 C67 29.3(15) . 6_565 ?
C48 C51 C67 129.6(17) . 6_565 ?
C50 C51 C67 102(2) . 6_565 ?
C21 C51 C10 42(3) 6_565 6_565 ?
C40 C51 C10 114(3) 6_565 6_565 ?
C54 C51 C10 59.7(11) . 6_565 ?
C48 C51 C10 44.1(11) . 6_565 ?
C50 C51 C10 144(3) . 6_565 ?
C67 C51 C10 85.5(15) 6_565 6_565 ?
C21 C51 C41 151(5) 6_565 6_565 ?
C40 C51 C41 44(2) 6_565 6_565 ?
C54 C51 C41 135(2) . 6_565 ?
C48 C51 C41 118.2(18) . 6_565 ?
C50 C51 C41 7.7(15) . 6_565 ?
C67 C51 C41 105.5(19) 6_565 6_565 ?
C10 C51 C41 149(2) 6_565 6_565 ?
C21 C51 C28 116(4) 6_565 6_565 ?
C40 C51 C28 39.9(19) 6_565 6_565 ?
C54 C51 C28 132.6(18) . 6_565 ?
C48 C51 C28 36.5(14) . 6_565 ?
C50 C51 C28 81.7(15) . 6_565 ?
C67 C51 C28 147(3) 6_565 6_565 ?
C10 C51 C28 74.1(13) 6_565 6_565 ?
C41 C51 C28 82.3(13) 6_565 6_565 ?
C68 C52 C63 112(6) 6_565 6_565 ?
C68 C52 C53 110(5) 6_565 . ?
C63 C52 C53 126(3) 6_565 . ?
C68 C52 C67 90(5) 6_565 6_565 ?
C63 C52 C67 155(3) 6_565 6_565 ?
C53 C52 C67 29.1(15) . 6_565 ?
C68 C52 C62 139(7) 6_565 . ?
C63 C52 C62 27.6(18) 6_565 . ?
C53 C52 C62 102.1(13) . . ?
C67 C52 C62 128.7(19) 6_565 . ?
C68 C52 C49 50(5) 6_565 . ?
C63 C52 C49 100(2) 6_565 . ?
C53 C52 C49 133(3) . . ?
C67 C52 C49 104(3) 6_565 . ?
C62 C52 C49 120(2) . . ?
C68 C52 C43 43(5) 6_565 6_565 ?
C63 C52 C43 99(2) 6_565 6_565 ?
C53 C52 C43 135(2) . 6_565 ?
C67 C52 C43 105(2) 6_565 6_565 ?
C62 C52 C43 121(2) . 6_565 ?
C49 C52 C43 8.2(19) . 6_565 ?
C68 C52 C66 146(7) 6_565 6_565 ?
C63 C52 C66 38.5(17) 6_565 6_565 ?
C53 C52 C66 89.6(15) . 6_565 ?
C67 C52 C66 117(2) 6_565 6_565 ?
C62 C52 C66 12.7(12) . 6_565 ?
C49 C52 C66 132(2) . 6_565 ?
C43 C52 C66 134(2) 6_565 6_565 ?
C67 C53 C70 117(4) 6_565 6_565 ?
C67 C53 C54 34(3) 6_565 . ?
C70 C53 C54 91(2) 6_565 . ?
C67 C53 C52 73(4) 6_565 . ?
C70 C53 C52 137(3) 6_565 . ?
C54 C53 C52 107(3) . . ?
C67 C53 C13 142(4) 6_565 . ?
C70 C53 C13 33(2) 6_565 . ?
C54 C53 C13 123(2) . . ?
C52 C53 C13 112.5(14) . . ?
C67 C53 C68 64(3) 6_565 6_565 ?
C70 C53 C68 151(3) 6_565 6_565 ?
C54 C53 C68 97(2) . 6_565 ?
C52 C53 C68 14.7(15) . 6_565 ?
C13 C53 C68 126.9(18) . 6_565 ?
C67 C53 C69 149(4) 6_565 6_565 ?
C70 C53 C69 58(2) 6_565 6_565 ?
C54 C53 C69 146(2) . 6_565 ?
C52 C53 C69 90.8(15) . 6_565 ?
C13 C53 C69 24.8(11) . 6_565 ?
C68 C53 C69 104.5(18) 6_565 6_565 ?
C67 C53 C21 18(2) 6_565 6_565 ?
C70 C53 C21 102(2) 6_565 6_565 ?
C54 C53 C21 16.4(15) . 6_565 ?
C52 C53 C21 91(2) . 6_565 ?
C13 C53 C21 131.8(19) . 6_565 ?
C68 C53 C21 81.8(14) 6_565 6_565 ?
C69 C53 C21 149(2) 6_565 6_565 ?
C21 C54 C67 110(4) 6_565 6_565 ?
C21 C54 C53 136(4) 6_565 . ?
C67 C54 C53 27(2) 6_565 . ?
C21 C54 C12 98(2) 6_565 . ?
C67 C54 C12 130(3) 6_565 . ?
C53 C54 C12 111.7(19) . . ?
C21 C54 C51 14(2) 6_565 . ?
C67 C54 C51 97(3) 6_565 . ?
C53 C54 C51 124(3) . . ?
C12 C54 C51 110.8(14) . . ?
C21 C54 C10 59(2) 6_565 6_565 ?
C67 C54 C10 148(4) 6_565 6_565 ?
C53 C54 C10 147(2) . 6_565 ?
C12 C54 C10 39.8(11) . 6_565 ?
C51 C54 C10 72.5(13) . 6_565 ?
C21 C54 C70 150(4) 6_565 6_565 ?
C67 C54 C70 59(2) 6_565 6_565 ?
C53 C54 C70 35.9(14) . 6_565 ?
C12 C54 C70 75.8(16) . 6_565 ?
C51 C54 C70 146(3) . 6_565 ?
C10 C54 C70 113.4(19) 6_565 6_565 ?
C38 C55 C37 159(8) 6_565 6_565 ?
C38 C55 C57 54(4) 6_565 . ?
C37 C55 C57 146(4) 6_565 . ?
C38 C55 C44 162(7) 6_565 . ?
C37 C55 C44 19(3) 6_565 . ?
C57 C55 C44 128(2) . . ?
C38 C55 C59 68(4) 6_565 . ?
C37 C55 C59 91(4) 6_565 . ?
C57 C55 C59 116(3) . . ?
C44 C55 C59 100(3) . . ?
C38 C55 C39 54(3) 6_565 6_565 ?
C37 C55 C39 147(5) 6_565 6_565 ?
C57 C55 C39 6(2) . 6_565 ?
C44 C55 C39 131(2) . 6_565 ?
C59 C55 C39 118(3) . 6_565 ?
C38 C55 C58 33(4) 6_565 6_565 ?
C37 C55 C58 126(5) 6_565 6_565 ?
C57 C55 C58 81(2) . 6_565 ?
C44 C55 C58 131(3) . 6_565 ?
C59 C55 C58 35.8(12) . 6_565 ?
C39 C55 C58 82.8(17) 6_565 6_565 ?
C38 C55 C42 153(5) 6_565 6_565 ?
C37 C55 C42 46(3) 6_565 6_565 ?
C57 C55 C42 100(2) . 6_565 ?
C44 C55 C42 32.4(14) . 6_565 ?
C59 C55 C42 131(3) . 6_565 ?
C39 C55 C42 101(2) 6_565 6_565 ?
C58 C55 C42 153(3) 6_565 6_565 ?
C38 C55 C35 130(6) 6_565 6_565 ?
C37 C55 C35 30(4) 6_565 6_565 ?
C57 C55 C35 154(3) . 6_565 ?
C44 C55 C35 38.6(15) . 6_565 ?
C59 C55 C35 62.1(17) . 6_565 ?
C39 C55 C35 160(3) 6_565 6_565 ?
C58 C55 C35 97(2) 6_565 6_565 ?
C42 C55 C35 71.0(14) 6_565 6_565 ?
C64 C56 C65 87(2) 6_565 6_565 ?
C64 C56 C39 69.2(17) 6_565 6_565 ?
C65 C56 C39 156(2) 6_565 6_565 ?
C64 C56 C57 80(2) 6_565 . ?
C65 C56 C57 165(2) 6_565 . ?
C39 C56 C57 13(2) 6_565 . ?
C64 C56 C61 46.4(18) 6_565 . ?
C65 C56 C61 47.1(13) 6_565 . ?
C39 C56 C61 111.4(15) 6_565 . ?
C57 C56 C61 118.1(16) . . ?
C64 C56 C60 151(2) 6_565 . ?
C65 C56 C60 64.4(10) 6_565 . ?
C39 C56 C60 139.8(18) 6_565 . ?
C57 C56 C60 128.7(19) . . ?
C61 C56 C60 106.4(12) . . ?
C64 C56 C38 118(2) 6_565 6_565 ?
C65 C56 C38 154.9(17) 6_565 6_565 ?
C39 C56 C38 49.1(11) 6_565 6_565 ?
C57 C56 C38 39.4(16) . 6_565 ?
C61 C56 C38 154.7(15) . 6_565 ?
C60 C56 C38 90.6(12) . 6_565 ?
C64 C56 C58 162(2) 6_565 6_565 ?
C65 C56 C58 111.5(14) 6_565 6_565 ?
C39 C56 C58 92.7(15) 6_565 6_565 ?
C57 C56 C58 82.1(18) . 6_565 ?
C61 C56 C58 147.9(13) . 6_565 ?
C60 C56 C58 47.0(9) . 6_565 ?
C38 C56 C58 43.6(8) 6_565 6_565 ?
C39 C57 C38 133(9) 6_565 6_565 ?
C39 C57 C55 144(9) 6_565 . ?
C38 C57 C55 29(2) 6_565 . ?
C39 C57 C56 77(6) 6_565 . ?
C38 C57 C56 89(2) 6_565 . ?
C55 C57 C56 116(3) . . ?
C39 C57 C49 78(7) 6_565 . ?
C38 C57 C49 145(2) 6_565 . ?
C55 C57 C49 117(2) . . ?
C56 C57 C49 119(2) . . ?
C39 C57 C43 73(7) 6_565 6_565 ?
C38 C57 C43 142(3) 6_565 6_565 ?
C55 C57 C43 114(2) . 6_565 ?
C56 C57 C43 127(2) . 6_565 ?
C49 C57 C43 13(2) . 6_565 ?
C39 C57 C64 49(7) 6_565 6_565 ?
C38 C57 C64 124(2) 6_565 6_565 ?
C55 C57 C64 152(3) . 6_565 ?
C56 C57 C64 35.8(11) . 6_565 ?
C49 C57 C64 87.9(19) . 6_565 ?
C43 C57 C64 94(2) 6_565 6_565 ?
C58 C58 C59 93(2) 6_565 6_565 ?
C58 C58 C60 71.2(11) 6_565 . ?
C59 C58 C60 163(3) 6_565 . ?
C58 C58 C38 161.6(13) 6_565 . ?
C59 C58 C38 74(2) 6_565 . ?
C60 C58 C38 118.9(19) . . ?
C58 C58 C59 49.4(13) 6_565 . ?
C59 C58 C59 44(3) 6_565 . ?
C60 C58 C59 120(2) . . ?
C38 C58 C59 116.8(19) . . ?
C58 C58 C55 146.7(14) 6_565 6_565 ?
C59 C58 C55 59(2) 6_565 6_565 ?
C60 C58 C55 132.2(19) . 6_565 ?
C38 C58 C55 16.0(16) . 6_565 ?
C59 C58 C55 101.0(18) . 6_565 ?
C58 C58 C56 120.1(8) 6_565 6_565 ?
C59 C58 C56 139(3) 6_565 6_565 ?
C60 C58 C56 51.9(9) . 6_565 ?
C38 C58 C56 67.1(15) . 6_565 ?
C59 C58 C56 157.0(13) . 6_565 ?
C55 C58 C56 80.6(16) 6_565 6_565 ?
C59 C59 C58 87(2) 6_565 6_565 ?
C59 C59 C76 69.1(12) 6_565 . ?
C58 C59 C76 150(3) 6_565 . ?
C59 C59 C58 49.4(13) 6_565 . ?
C58 C59 C58 37(3) 6_565 . ?
C76 C59 C58 116(2) . . ?
C59 C59 C38 145.0(14) 6_565 6_565 ?
C58 C59 C38 60.7(18) 6_565 6_565 ?
C76 C59 C38 135(2) . 6_565 ?
C58 C59 C38 97(2) . 6_565 ?
C59 C59 C55 158.5(15) 6_565 . ?
C58 C59 C55 85(3) 6_565 . ?
C76 C59 C55 111(2) . . ?
C58 C59 C55 120(2) . . ?
C38 C59 C55 24.9(15) 6_565 . ?
C59 C59 C37 151.7(11) 6_565 6_565 ?
C58 C59 C37 109(3) 6_565 6_565 ?
C76 C59 C37 87.4(14) . 6_565 ?
C58 C59 C37 141.3(19) . 6_565 ?
C38 C59 C37 49.2(13) 6_565 6_565 ?
C55 C59 C37 24.3(14) . 6_565 ?
C59 C59 C35 112.3(13) 6_565 6_565 ?
C58 C59 C35 148(3) 6_565 6_565 ?
C76 C59 C35 44.0(10) . 6_565 ?
C58 C59 C35 151(2) . 6_565 ?
C38 C59 C35 92.5(18) 6_565 6_565 ?
C55 C59 C35 67.7(16) . 6_565 ?
C37 C59 C35 43.7(8) 6_565 6_565 ?
C58 C60 C58 38(2) . 6_565 ?
C58 C60 C65 125.8(14) . . ?
C58 C60 C65 158.6(16) 6_565 . ?
C58 C60 C65 158.6(16) . 6_565 ?
C58 C60 C65 125.8(14) 6_565 6_565 ?
C65 C60 C65 65.0(15) . 6_565 ?
C58 C60 C56 116.4(16) . . ?
C58 C60 C56 81.1(13) 6_565 . ?
C65 C60 C56 106.7(12) . . ?
C65 C60 C56 44.7(10) 6_565 . ?
C58 C60 C56 81.1(13) . 6_565 ?
C58 C60 C56 116.4(16) 6_565 6_565 ?
C65 C60 C56 44.7(10) . 6_565 ?
C65 C60 C56 106.7(12) 6_565 6_565 ?
C56 C60 C56 136.6(16) . 6_565 ?
C64 C61 C65 82.7(19) 6_565 6_565 ?
C64 C61 C62 93(2) 6_565 . ?
C65 C61 C62 169(2) 6_565 . ?
C64 C61 C63 67.3(16) 6_565 6_565 ?
C65 C61 C63 150(2) 6_565 6_565 ?
C62 C61 C63 27.0(15) . 6_565 ?
C64 C61 C2 148(2) 6_565 . ?
C65 C61 C2 67.2(11) 6_565 . ?
C62 C61 C2 115(2) . . ?
C63 C61 C2 141.8(19) 6_565 . ?
C64 C61 C56 39.8(15) 6_565 . ?
C65 C61 C56 49.2(13) 6_565 . ?
C62 C61 C56 122.2(16) . . ?
C63 C61 C56 102.4(15) 6_565 . ?
C2 C61 C56 109.0(13) . . ?
C64 C61 C66 115(2) 6_565 6_565 ?
C65 C61 C66 162.0(19) 6_565 6_565 ?
C62 C61 C66 22.6(17) . 6_565 ?
C63 C61 C66 47.5(16) 6_565 6_565 ?
C2 C61 C66 94.8(15) . 6_565 ?
C56 C61 C66 143.6(17) . 6_565 ?
C64 C61 C20 165(2) 6_565 6_565 ?
C65 C61 C20 111.6(16) 6_565 6_565 ?
C62 C61 C20 72.2(18) . 6_565 ?
C63 C61 C20 98.2(18) 6_565 6_565 ?
C2 C61 C20 44.5(12) . 6_565 ?
C56 C61 C20 148.4(15) . 6_565 ?
C66 C61 C20 50.7(11) 6_565 6_565 ?
C66 C62 C63 149(7) 6_565 6_565 ?
C66 C62 C71 32(3) 6_565 . ?
C63 C62 C71 159(4) 6_565 . ?
C66 C62 C61 100(4) 6_565 . ?
C63 C62 C61 78(3) 6_565 . ?
C71 C62 C61 122(3) . . ?
C66 C62 C52 138(4) 6_565 . ?
C63 C62 C52 58(4) 6_565 . ?
C71 C62 C52 110.0(13) . . ?
C61 C62 C52 121(2) . . ?
C66 C62 C69 48(3) 6_565 6_565 ?
C63 C62 C69 143(4) 6_565 6_565 ?
C71 C62 C69 18.5(13) . 6_565 ?
C61 C62 C69 139(3) . 6_565 ?
C52 C62 C69 91.7(14) . 6_565 ?
C66 C62 C68 144(4) 6_565 6_565 ?
C63 C62 C68 49(3) 6_565 6_565 ?
C71 C62 C68 117.8(16) . 6_565 ?
C61 C62 C68 116.2(19) . 6_565 ?
C52 C62 C68 9.2(15) . 6_565 ?
C69 C62 C68 99.3(16) 6_565 6_565 ?
C66 C62 C64 135(4) 6_565 6_565 ?
C63 C62 C64 44(3) 6_565 6_565 ?
C71 C62 C64 156(3) . 6_565 ?
C61 C62 C64 36.3(11) . 6_565 ?
C52 C62 C64 86.7(18) . 6_565 ?
C69 C62 C64 166(2) 6_565 6_565 ?
C68 C62 C64 80.6(16) 6_565 6_565 ?
C66 C62 C20 42(4) 6_565 6_565 ?
C63 C62 C20 136(4) 6_565 6_565 ?
C71 C62 C20 61.1(18) . 6_565 ?
C61 C62 C20 61.3(15) . 6_565 ?
C52 C62 C20 160(3) . 6_565 ?
C69 C62 C20 79.2(18) 6_565 6_565 ?
C68 C62 C20 167(2) 6_565 6_565 ?
C64 C62 C20 97.5(15) 6_565 6_565 ?
C62 C63 C52 95(4) 6_565 6_565 ?
C62 C63 C66 15(4) 6_565 . ?
C52 C63 C66 105(3) 6_565 . ?
C62 C63 C64 117(4) 6_565 . ?
C52 C63 C64 117(2) 6_565 . ?
C66 C63 C64 120(3) . . ?
C62 C63 C68 111(4) 6_565 . ?
C52 C63 C68 16.3(17) 6_565 . ?
C66 C63 C68 120(2) . . ?
C64 C63 C68 109.4(13) . . ?
C62 C63 C61 75(3) 6_565 6_565 ?
C52 C63 C61 139(3) 6_565 6_565 ?
C66 C63 C61 76(2) . 6_565 ?
C64 C63 C61 44.4(16) . 6_565 ?
C68 C63 C61 143.7(19) . 6_565 ?
C62 C63 C71 14(3) 6_565 6_565 ?
C52 C63 C71 87(2) 6_565 6_565 ?
C66 C63 C71 17.6(17) . 6_565 ?
C64 C63 C71 131(2) . 6_565 ?
C68 C63 C71 102.5(15) . 6_565 ?
C61 C63 C71 88.6(17) 6_565 6_565 ?
C56 C64 C61 94(2) 6_565 6_565 ?
C56 C64 C39 72(2) 6_565 . ?
C61 C64 C39 151(2) 6_565 . ?
C56 C64 C63 146(3) 6_565 . ?
C61 C64 C63 68(2) 6_565 . ?
C39 C64 C63 109.7(13) . . ?
C56 C64 C65 51.9(16) 6_565 . ?
C61 C64 C65 49.1(14) 6_565 . ?
C39 C64 C65 123.4(19) . . ?
C63 C64 C65 117(2) . . ?
C56 C64 C57 64.4(19) 6_565 6_565 ?
C61 C64 C57 141(2) 6_565 6_565 ?
C39 C64 C57 10(2) . 6_565 ?
C63 C64 C57 111.2(17) . 6_565 ?
C65 C64 C57 116.1(19) . 6_565 ?
C56 C64 C62 130(2) 6_565 6_565 ?
C61 C64 C62 51.0(15) 6_565 6_565 ?
C39 C64 C62 120.1(16) . 6_565 ?
C63 C64 C62 19.0(15) . 6_565 ?
C65 C64 C62 99.6(18) . 6_565 ?
C57 C64 C62 118(2) 6_565 6_565 ?
C61 C65 C56 83.7(16) 6_565 6_565 ?
C61 C65 C64 48.1(17) 6_565 . ?
C56 C65 C64 41.5(14) 6_565 . ?
C61 C65 C60 141(2) 6_565 . ?
C56 C65 C60 70.8(10) 6_565 . ?
C64 C65 C60 112.3(14) . . ?
C61 C65 C2 69.2(11) 6_565 . ?
C56 C65 C2 137(2) 6_565 . ?
C64 C65 C2 116.6(18) . . ?
C60 C65 C2 111.0(13) . . ?
C61 C65 C65 124.2(12) 6_565 6_565 ?
C56 C65 C65 124.0(11) 6_565 6_565 ?
C64 C65 C65 156.3(10) . 6_565 ?
C60 C65 C65 57.5(7) . 6_565 ?
C2 C65 C65 57.9(7) . 6_565 ?
C62 C66 C71 127(6) 6_565 6_565 ?
C62 C66 C63 16(4) 6_565 . ?
C71 C66 C63 138(4) 6_565 . ?
C62 C66 C20 121(5) 6_565 . ?
C71 C66 C20 89(3) 6_565 . ?
C63 C66 C20 124(3) . . ?
C62 C66 C69 112(4) 6_565 . ?
C71 C66 C69 18(2) 6_565 . ?
C63 C66 C69 121(3) . . ?
C20 C66 C69 107.5(13) . . ?
C62 C66 C61 57(3) 6_565 6_565 ?
C71 C66 C61 145(4) 6_565 6_565 ?
C63 C66 C61 56.9(17) . 6_565 ?
C20 C66 C61 66.6(19) . 6_565 ?
C69 C66 C61 151(2) . 6_565 ?
C62 C66 C72 141(5) 6_565 6_565 ?
C71 C66 C72 48(2) 6_565 6_565 ?
C63 C66 C72 154(3) . 6_565 ?
C20 C66 C72 41.8(9) . 6_565 ?
C69 C66 C72 65.8(11) . 6_565 ?
C61 C66 C72 104(2) 6_565 6_565 ?
C62 C66 C52 29(3) 6_565 6_565 ?
C71 C66 C52 101(3) 6_565 6_565 ?
C63 C66 C52 36.7(17) . 6_565 ?
C20 C66 C52 144(2) . 6_565 ?
C69 C66 C52 85(2) . 6_565 ?
C61 C66 C52 86.2(15) 6_565 6_565 ?
C72 C66 C52 136(2) 6_565 6_565 ?
C53 C67 C54 120(4) 6_565 6_565 ?
C53 C67 C21 153(3) 6_565 . ?
C54 C67 C21 34(2) 6_565 . ?
C53 C67 C52 77(3) 6_565 6_565 ?
C54 C67 C52 163(3) 6_565 6_565 ?
C21 C67 C52 128(2) . 6_565 ?
C53 C67 C68 90(3) 6_565 . ?
C54 C67 C68 149(3) 6_565 . ?
C21 C67 C68 116.5(17) . . ?
C52 C67 C68 17.4(15) 6_565 . ?
C53 C67 C70 37(3) 6_565 . ?
C54 C67 C70 90(3) 6_565 . ?
C21 C67 C70 118.8(18) . . ?
C52 C67 C70 104.2(19) 6_565 . ?
C68 C67 C70 120.7(18) . . ?
C53 C67 C51 173(4) 6_565 6_565 ?
C54 C67 C51 53(2) 6_565 6_565 ?
C21 C67 C51 19.5(12) . 6_565 ?
C52 C67 C51 109(2) 6_565 6_565 ?
C68 C67 C51 96.9(16) . 6_565 ?
C70 C67 C51 136.2(18) . 6_565 ?
C53 C67 C13 25(3) 6_565 6_565 ?
C54 C67 C13 109(3) 6_565 6_565 ?
C21 C67 C13 135.9(17) . 6_565 ?
C52 C67 C13 85.1(17) 6_565 6_565 ?
C68 C67 C13 101.5(15) . 6_565 ?
C70 C67 C13 19.2(12) . 6_565 ?
C51 C67 C13 150.1(18) 6_565 6_565 ?
C53 C67 C12 99(3) 6_565 6_565 ?
C54 C67 C12 31(2) 6_565 6_565 ?
C21 C67 C12 55.9(12) . 6_565 ?
C52 C67 C12 152(2) 6_565 6_565 ?
C68 C67 C12 162.0(16) . 6_565 ?
C70 C67 C12 63.0(13) . 6_565 ?
C51 C67 C12 74.4(12) 6_565 6_565 ?
C13 C67 C12 81.1(12) 6_565 6_565 ?
C52 C68 C49 114(6) 6_565 6_565 ?
C52 C68 C63 52(6) 6_565 . ?
C49 C68 C63 101.2(19) 6_565 . ?
C52 C68 C67 73(5) 6_565 . ?
C49 C68 C67 113(2) 6_565 . ?
C63 C68 C67 123.6(18) . . ?
C52 C68 C43 125(6) 6_565 . ?
C49 C68 C43 12(2) 6_565 . ?
C63 C68 C43 104.2(12) . . ?
C67 C68 C43 118.7(17) . . ?
C52 C68 C53 55(5) 6_565 6_565 ?
C49 C68 C53 136(2) 6_565 6_565 ?
C63 C68 C53 100.5(17) . 6_565 ?
C67 C68 C53 25.9(12) . 6_565 ?
C43 C68 C53 143.2(18) . 6_565 ?
C52 C68 C62 32(5) 6_565 6_565 ?
C49 C68 C62 111(2) 6_565 6_565 ?
C63 C68 C62 20.4(12) . 6_565 ?
C67 C68 C62 103.3(16) . 6_565 ?
C43 C68 C62 117.5(15) . 6_565 ?
C53 C68 C62 81.2(15) 6_565 6_565 ?
C71 C69 C13 154(8) 6_565 6_565 ?
C71 C69 C66 27(3) 6_565 . ?
C13 C69 C66 137(4) 6_565 . ?
C71 C69 C73 82(4) 6_565 . ?
C13 C69 C73 99(3) 6_565 . ?
C66 C69 C73 108.1(13) . . ?
C71 C69 C70 145(5) 6_565 . ?
C13 C69 C70 14(2) 6_565 . ?
C66 C69 C70 124(2) . . ?
C73 C69 C70 111(2) . . ?
C71 C69 C62 44(3) 6_565 6_565 ?
C13 C69 C62 118(3) 6_565 6_565 ?
C66 C69 C62 19.4(16) . 6_565 ?
C73 C69 C62 119.4(19) . 6_565 ?
C70 C69 C62 105(2) . 6_565 ?
C71 C69 C53 119(4) 6_565 6_565 ?
C13 C69 C53 47(2) 6_565 6_565 ?
C66 C69 C53 94(2) . 6_565 ?
C73 C69 C53 140(2) . 6_565 ?
C70 C69 C53 33.0(13) . 6_565 ?
C62 C69 C53 75.0(16) 6_565 6_565 ?
C71 C69 C72 42(3) 6_565 6_565 ?
C13 C69 C72 135(4) 6_565 6_565 ?
C66 C69 C72 68.3(11) . 6_565 ?
C73 C69 C72 40.6(7) . 6_565 ?
C70 C69 C72 143(2) . 6_565 ?
C62 C69 C72 83.0(17) 6_565 6_565 ?
C53 C69 C72 149(2) 6_565 6_565 ?
C71 C69 C11 138(5) 6_565 6_565 ?
C13 C69 C11 37(2) 6_565 6_565 ?
C66 C69 C11 151(2) . 6_565 ?
C73 C69 C11 61.7(16) . 6_565 ?
C70 C69 C11 50.5(13) . 6_565 ?
C62 C69 C11 140(2) 6_565 6_565 ?
C53 C69 C11 83.2(13) 6_565 6_565 ?
C72 C69 C11 100.7(18) 6_565 6_565 ?
C13 C70 C53 103(3) 6_565 6_565 ?
C13 C70 C4 110(3) 6_565 . ?
C53 C70 C4 146(3) 6_565 . ?
C13 C70 C67 124(3) 6_565 . ?
C53 C70 C67 25.3(19) 6_565 . ?
C4 C70 C67 122(2) . . ?
C13 C70 C11 65(2) 6_565 6_565 ?
C53 C70 C11 165(3) 6_565 6_565 ?
C4 C70 C11 44.5(14) . 6_565 ?
C67 C70 C11 154.9(17) . 6_565 ?
C13 C70 C69 14(2) 6_565 . ?
C53 C70 C69 89(2) 6_565 . ?
C4 C70 C69 123(2) . . ?
C67 C70 C69 109.3(18) . . ?
C11 C70 C69 78.9(18) 6_565 . ?
C13 C70 C54 154(3) 6_565 6_565 ?
C53 C70 C54 53.2(19) 6_565 6_565 ?
C4 C70 C54 93.2(18) . 6_565 ?
C67 C70 C54 30.8(13) . 6_565 ?
C11 C70 C54 135.3(19) 6_565 6_565 ?
C69 C70 C54 140(2) . 6_565 ?
C13 C70 C12 154(3) 6_565 6_565 ?
C53 C70 C12 99(2) 6_565 6_565 ?
C4 C70 C12 47.9(13) . 6_565 ?
C67 C70 C12 74.6(15) . 6_565 ?
C11 C70 C12 90.6(14) 6_565 6_565 ?
C69 C70 C12 162(2) . 6_565 ?
C54 C70 C12 45.4(9) 6_565 6_565 ?
C13 C70 C9 112(3) 6_565 6_565 ?
C53 C70 C9 142(3) 6_565 6_565 ?
C4 C70 C9 8.5(17) . 6_565 ?
C67 C70 C9 116.5(17) . 6_565 ?
C11 C70 C9 46.9(10) 6_565 6_565 ?
C69 C70 C9 125(2) . 6_565 ?
C54 C70 C9 89.2(15) 6_565 6_565 ?
C12 C70 C9 43.9(8) 6_565 6_565 ?
C69 C71 C66 135(5) 6_565 6_565 ?
C69 C71 C13 14(4) 6_565 . ?
C66 C71 C13 128(3) 6_565 . ?
C69 C71 C62 117(4) 6_565 . ?
C66 C71 C62 21(3) 6_565 . ?
C13 C71 C62 108.3(14) . . ?
C69 C71 C72 121(4) 6_565 . ?
C66 C71 C72 104(3) 6_565 . ?
C13 C71 C72 122(2) . . ?
C62 C71 C72 116(3) . . ?
C69 C71 C73 73(3) 6_565 6_565 ?
C66 C71 C73 149(4) 6_565 6_565 ?
C13 C71 C73 74.4(17) . 6_565 ?
C62 C71 C73 149(3) . 6_565 ?
C72 C71 C73 48.2(12) . 6_565 ?
C69 C71 C20 166(5) 6_565 6_565 ?
C66 C71 C20 58(2) 6_565 6_565 ?
C13 C71 C20 157(3) . 6_565 ?
C62 C71 C20 72(2) . 6_565 ?
C72 C71 C20 45.9(14) . 6_565 ?
C73 C71 C20 93(2) 6_565 6_565 ?
C69 C71 C72 120(4) 6_565 6_565 ?
C66 C71 C72 104(3) 6_565 6_565 ?
C13 C71 C72 119.4(19) . 6_565 ?
C62 C71 C72 115(3) . 6_565 ?
C72 C71 C72 4.4(5) . 6_565 ?
C73 C71 C72 46.8(12) 6_565 6_565 ?
C20 C71 C72 46.6(12) 6_565 6_565 ?
C69 C71 C63 112(4) 6_565 6_565 ?
C66 C71 C63 24(2) 6_565 6_565 ?
C13 C71 C63 104.3(15) . 6_565 ?
C62 C71 C63 6.6(15) . 6_565 ?
C72 C71 C63 122(2) . 6_565 ?
C73 C71 C63 154(3) 6_565 6_565 ?
C20 C71 C63 78.2(17) 6_565 6_565 ?
C72 C71 C63 122(2) 6_565 6_565 ?
C72 C72 C73 104(2) 6_565 6_565 ?
C72 C72 C20 103(2) 6_565 6_565 ?
C73 C72 C20 146(3) 6_565 6_565 ?
C72 C72 C71 163.7(17) 6_565 . ?
C73 C72 C71 69(2) 6_565 . ?
C20 C72 C71 79(2) 6_565 . ?
C72 C72 C73 54.1(11) 6_565 . ?
C73 C72 C73 50(2) 6_565 . ?
C20 C72 C73 150(3) 6_565 . ?
C71 C72 C73 117.8(19) . . ?
C72 C72 C20 56.4(13) 6_565 . ?
C73 C72 C20 153(2) 6_565 . ?
C20 C72 C20 46(3) 6_565 . ?
C71 C72 C20 123(3) . . ?
C73 C72 C20 107.8(12) . . ?
C72 C72 C69 153.5(13) 6_565 6_565 ?
C73 C72 C69 52.0(15) 6_565 6_565 ?
C20 C72 C69 96(2) 6_565 6_565 ?
C71 C72 C69 17.3(13) . 6_565 ?
C73 C72 C69 101(2) . 6_565 ?
C20 C72 C69 139(3) . 6_565 ?
C72 C72 C66 148.9(14) 6_565 6_565 ?
C73 C72 C66 97(2) 6_565 6_565 ?
C20 C72 C66 50.3(14) 6_565 6_565 ?
C71 C72 C66 28.7(16) . 6_565 ?
C73 C72 C66 141.7(19) . 6_565 ?
C20 C72 C66 95(3) . 6_565 ?
C69 C72 C66 45.9(11) 6_565 6_565 ?
C72 C72 C71 11.9(13) 6_565 6_565 ?
C73 C72 C71 99(2) 6_565 6_565 ?
C20 C72 C71 103(3) 6_565 6_565 ?
C71 C72 C71 152(3) . 6_565 ?
C73 C72 C71 49.9(11) . 6_565 ?
C20 C72 C71 58.0(12) . 6_565 ?
C69 C72 C71 143.7(16) 6_565 6_565 ?
C66 C72 C71 143(2) 6_565 6_565 ?
C73 C73 C72 76(2) 6_565 6_565 ?
C73 C73 C72 54.1(11) 6_565 . ?
C72 C73 C72 21(2) 6_565 . ?
C73 C73 C74 66.6(10) 6_565 . ?
C72 C73 C74 141(3) 6_565 . ?
C72 C73 C74 119.8(17) . . ?
C73 C73 C69 158.1(12) 6_565 . ?
C72 C73 C69 87.4(19) 6_565 . ?
C72 C73 C69 108.2(13) . . ?
C74 C73 C69 126(2) . . ?
C73 C73 C71 135.4(17) 6_565 6_565 ?
C72 C73 C71 62.6(14) 6_565 6_565 ?
C72 C73 C71 83.3(18) . 6_565 ?
C74 C73 C71 146(2) . 6_565 ?
C69 C73 C71 24.9(15) . 6_565 ?
C73 C73 C13 155.6(10) 6_565 6_565 ?
C72 C73 C13 112(2) 6_565 6_565 ?
C72 C73 C13 131.5(15) . 6_565 ?
C74 C73 C13 98.6(15) . 6_565 ?
C69 C73 C13 27.0(13) . 6_565 ?
C71 C73 C13 50.5(12) 6_565 6_565 ?
C73 C73 C11 117.6(10) 6_565 6_565 ?
C72 C73 C11 154(2) 6_565 6_565 ?
C72 C73 C11 158.3(15) . 6_565 ?
C74 C73 C11 52.3(9) . 6_565 ?
C69 C73 C11 73.6(17) . 6_565 ?
C71 C73 C11 96.9(19) 6_565 6_565 ?
C13 C73 C11 46.7(10) 6_565 6_565 ?
C75 C74 C75 66(3) . 6_565 ?
C75 C74 C73 118.1(15) . . ?
C75 C74 C73 155.0(13) 6_565 . ?
C75 C74 C73 155.0(13) . 6_565 ?
C75 C74 C73 118.1(15) 6_565 6_565 ?
C73 C74 C73 47(2) . 6_565 ?
C75 C74 C11 108(2) . . ?
C75 C74 C11 42.1(13) 6_565 . ?
C73 C74 C11 122.7(16) . . ?
C73 C74 C11 77.3(14) 6_565 . ?
C75 C74 C11 42.1(13) . 6_565 ?
C75 C74 C11 108(2) 6_565 6_565 ?
C73 C74 C11 77.3(14) . 6_565 ?
C73 C74 C11 122.7(16) 6_565 6_565 ?
C11 C74 C11 146(2) . 6_565 ?
C11 C75 C9 77(2) 6_565 6_565 ?
C11 C75 C74 72.1(18) 6_565 . ?
C9 C75 C74 147(3) 6_565 . ?
C11 C75 C4 50.0(17) 6_565 . ?
C9 C75 C4 27.1(16) 6_565 . ?
C74 C75 C4 121(2) . . ?
C11 C75 C3 156(2) 6_565 . ?
C9 C75 C3 80.2(19) 6_565 . ?
C74 C75 C3 128(2) . . ?
C4 C75 C3 107.2(13) . . ?
C11 C75 C75 127.7(16) 6_565 6_565 ?
C9 C75 C75 147.3(18) 6_565 6_565 ?
C74 C75 C75 56.8(13) . 6_565 ?
C4 C75 C75 162.8(14) . 6_565 ?
C3 C75 C75 71.2(12) . 6_565 ?
C11 C75 C8 135(2) 6_565 6_565 ?
C9 C75 C8 59.9(15) 6_565 6_565 ?
C74 C75 C8 145(3) . 6_565 ?
C4 C75 C8 86.8(17) . 6_565 ?
C3 C75 C8 20.7(16) . 6_565 ?
C75 C75 C8 89.8(17) 6_565 6_565 ?
C11 C75 C3 167(2) 6_565 6_565 ?
C9 C75 C3 98.5(18) 6_565 6_565 ?
C74 C75 C3 109(2) . 6_565 ?
C4 C75 C3 125.1(16) . 6_565 ?
C3 C75 C3 19.0(17) . 6_565 ?
C75 C75 C3 52.2(13) 6_565 6_565 ?
C8 C75 C3 38.5(12) 6_565 6_565 ?
C35 C76 C35 138(4) . 6_565 ?
C35 C76 C59 128(2) . . ?
C35 C76 C59 87.3(18) 6_565 . ?
C35 C76 C59 87.3(18) . 6_565 ?
C35 C76 C59 128(2) 6_565 6_565 ?
C59 C76 C59 42(2) . 6_565 ?
C35 C76 C36 115(3) . . ?
C35 C76 C36 23.4(18) 6_565 . ?
C59 C76 C36 108.1(17) . . ?
C59 C76 C36 145.2(17) 6_565 . ?
C35 C76 C36 23.4(18) . 6_565 ?
C35 C76 C36 115(3) 6_565 6_565 ?
C59 C76 C36 145.2(17) . 6_565 ?
C59 C76 C36 108.1(17) 6_565 6_565 ?
C36 C76 C36 91(3) . 6_565 ?
C31 C77 C32 108(6) 6_565 6_565 ?
C31 C77 C78 65(5) 6_565 . ?
C32 C77 C78 54.7(15) 6_565 . ?
C31 C77 C19 51(4) 6_565 . ?
C32 C77 C19 149(3) 6_565 . ?
C78 C77 C19 116(2) . . ?
C31 C77 C18 127(6) 6_565 . ?
C32 C77 C18 65.1(17) 6_565 . ?
C78 C77 C18 117(2) . . ?
C19 C77 C18 106.5(13) . . ?
C31 C77 C23 79(5) 6_565 6_565 ?
C32 C77 C23 130(2) 6_565 6_565 ?
C78 C77 C23 140(3) . 6_565 ?
C19 C77 C23 35.4(17) . 6_565 ?
C18 C77 C23 71.6(18) . 6_565 ?
C31 C77 C17 15(5) 6_565 6_565 ?
C32 C77 C17 108(2) 6_565 6_565 ?
C78 C77 C17 57.2(14) . 6_565 ?
C19 C77 C17 59.2(15) . 6_565 ?
C18 C77 C17 142(2) . 6_565 ?
C23 C77 C17 91(2) 6_565 6_565 ?
C32 C78 C31 71.4(17) 6_565 6_565 ?
C32 C78 C27 67.0(17) 6_565 6_565 ?
C31 C78 C27 129(3) 6_565 6_565 ?
C32 C78 C16 66.4(18) 6_565 . ?
C31 C78 C16 136(2) 6_565 . ?
C27 C78 C16 16(2) 6_565 . ?
C32 C78 C47 165(3) 6_565 . ?
C31 C78 C47 110(2) 6_565 . ?
C27 C78 C47 103.5(17) 6_565 . ?
C16 C78 C47 107.6(13) . . ?
C32 C78 C77 56.8(17) 6_565 . ?
C31 C78 C77 18.3(16) 6_565 . ?
C27 C78 C77 122(2) 6_565 . ?
C16 C78 C77 123.3(18) . . ?
C47 C78 C77 127.2(19) . . ?
C32 C78 C17 126(2) 6_565 6_565 ?
C31 C78 C17 56.7(14) 6_565 6_565 ?
C27 C78 C17 137(3) 6_565 6_565 ?
C16 C78 C17 151(2) . 6_565 ?
C47 C78 C17 53.4(15) . 6_565 ?
C77 C78 C17 74.3(16) . 6_565 ?
C32 C78 C29 118(2) 6_565 6_565 ?
C31 C78 C29 138(3) 6_565 6_565 ?
C27 C78 C29 53.6(12) 6_565 6_565 ?
C16 C78 C29 60.8(13) . 6_565 ?
C47 C78 C29 50.2(13) . 6_565 ?
C77 C78 C29 152(3) . 6_565 ?
C17 C78 C29 92.7(18) 6_565 6_565 ?
C32 C78 C28 151(3) 6_565 6_565 ?
C31 C78 C28 104(2) 6_565 6_565 ?
C27 C78 C28 99.2(18) 6_565 6_565 ?
C16 C78 C28 107.2(14) . 6_565 ?
C47 C78 C28 15.3(15) . 6_565 ?
C77 C78 C28 121.8(19) . 6_565 ?
C17 C78 C28 48.3(10) 6_565 6_565 ?
C29 C78 C28 46.4(10) 6_565 6_565 ?
N3D Ni1D N1D 178.11(13) . . ?
N3D Ni1D N2D 89.90(6) . 6_565 ?
N1D Ni1D N2D 90.06(6) . 6_565 ?
N3D Ni1D N2D 89.90(6) . . ?
N1D Ni1D N2D 90.06(6) . . ?
N2D Ni1D N2D 177.86(14) 6_565 . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C6D N2D C13D 104.8(3) . . ?
C6D N2D Ni1D 127.8(2) . . ?
C13D N2D Ni1D 127.3(2) . . ?
C3D C2D C1D 113.3(3) . . ?
C3D C2D H2DA 108.9 . . ?
C1D C2D H2DA 108.9 . . ?
C3D C2D H2DB 108.9 . . ?
C1D C2D H2DB 108.9 . . ?
H2DA C2D H2DB 107.7 . . ?
C4D N3D C4D 104.3(4) . 6_565 ?
C4D N3D Ni1D 127.84(18) . . ?
C4D N3D Ni1D 127.84(18) 6_565 . ?
C5D C4D N3D 124.4(3) . . ?
C5D C4D C3D 124.2(3) . . ?
N3D C4D C3D 111.3(3) . . ?
C6D C5D C4D 125.1(3) . . ?
C6D C5D H5D 117.4 . . ?
C4D C5D H5D 117.4 . . ?
C5D C6D N2D 124.8(3) . . ?
C5D C6D C7D 123.9(3) . . ?
N2D C6D C7D 111.3(3) . . ?
C10D C7D C6D 106.5(3) . . ?
C10D C7D C8D 128.9(3) . . ?
C6D C7D C8D 124.5(3) . . ?
C7D C8D C9D 112.9(4) . . ?
C7D C8D H8DA 109.0 . . ?
C9D C8D H8DA 109.0 . . ?
C7D C8D H8DB 109.0 . . ?
C9D C8D H8DB 109.0 . . ?
H8DA C8D H8DB 107.8 . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C7D C10D C13D 106.9(3) . . ?
C7D C10D C11D 129.4(3) . . ?
C13D C10D C11D 123.6(3) . . ?
C12D C11D C10D 113.5(4) . . ?
C12D C11D H11A 108.9 . . ?
C10D C11D H11A 108.9 . . ?
C12D C11D H11B 108.9 . . ?
C10D C11D H11B 108.9 . . ?
H11A C11D H11B 107.7 . . ?
C11D C12D H12A 109.5 . . ?
C11D C12D H12B 109.5 . . ?
H12A C12D H12B 109.5 . . ?
C11D C12D H12C 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
C14D C13D N2D 125.0(3) . . ?
C14D C13D C10D 124.5(3) . . ?
N2D C13D C10D 110.5(3) . . ?
C13D C14D C15D 125.2(3) . . ?
C13D C14D H14D 117.4 . . ?
C15D C14D H14D 117.4 . . ?
C14D C15D N1D 124.8(3) . . ?
C14D C15D C16D 124.8(3) . . ?
N1D C15D C16D 110.3(3) . . ?
C16D C16D C15D 107.2(2) 6_565 . ?
C16D C16D C17D 128.9(2) 6_565 . ?
C15D C16D C17D 123.8(3) . . ?
C16D C17D C18D 112.0(3) . . ?
C16D C17D H17A 109.2 . . ?
C18D C17D H17A 109.2 . . ?
C16D C17D H17B 109.2 . . ?
C18D C17D H17B 109.2 . . ?
H17A C17D H17B 107.9 . . ?
C17D C18D H18A 109.5 . . ?
C17D C18D H18B 109.5 . . ?
H18A C18D H18B 109.5 . . ?
C17D C18D H18C 109.5 . . ?
H18A C18D H18C 109.5 . . ?
H18B C18D H18C 109.5 . . ?
C3D C3D C4D 106.5(2) 6_565 . ?
C3D C3D C2D 128.7(2) 6_565 . ?
C4D C3D C2D 124.7(3) . . ?
C15D N1D C15D 104.9(4) 6_565 . ?
C15D N1D Ni1D 127.50(18) 6_565 . ?
C15D N1D Ni1D 127.50(18) . . ?
C2C C1C C6C 118.9(9) . . ?
C2C C1C H1C 120.5 . . ?
C6C C1C H1C 120.5 . . ?
C1C C2C C3C 122.8(9) . . ?
C1C C2C H2C 118.6 . . ?
C3C C2C H2C 118.6 . . ?
C4C C3C C2C 117.8(8) . . ?
C4C C3C H3C 121.1 . . ?
C2C C3C H3C 121.1 . . ?
C5C C4C C3C 122.9(10) . . ?
C5C C4C H4C 118.6 . . ?
C3C C4C H4C 118.6 . . ?
C4C C5C C6C 117.5(10) . . ?
C4C C5C H5C 121.2 . . ?
C6C C5C H5C 121.2 . . ?
C1C C6C C5C 120.2(9) . . ?
C1C C6C H6C 119.9 . . ?
C5C C6C H6C 119.9 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
 
_refine_diff_density_max    0.762
_refine_diff_density_min   -0.571
_refine_diff_density_rms    0.108



#==END
 
data_T-3
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C236 H226 La4 N60 O14, 4(C F3 O3 S)'
_chemical_formula_sum
 'C240 H226 F12 La4 N60 O26 S4' 
_chemical_formula_weight          5278.70

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'La'  'La'  -0.2871   2.4523
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            56
_space_group_name_H-M_alt         'P c c n'
_space_group_name_Hall            '-P 2ab 2ac'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y, z-1/2'
 
_cell_length_a                    22.156(2)
_cell_length_b                    23.722(3)
_cell_length_c                    80.692(9)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      42411(8)
_cell_formula_units_Z             4
_cell_measurement_temperature     273(2)
_cell_measurement_reflns_used     7176
_cell_measurement_theta_min       5.92
_cell_measurement_theta_max       20.47
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     0.827          
_exptl_crystal_F_000              10776
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.42
_exptl_crystal_size_mid           0.36
_exptl_crystal_size_min           0.28
_exptl_absorpt_coefficient_mu     0.465
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       273(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             77673
_diffrn_reflns_av_unetI/netI      0.1595
_diffrn_reflns_av_R_equivalents   0.2216
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -67
_diffrn_reflns_limit_l_max        80
_diffrn_reflns_theta_min          5.92
_diffrn_reflns_theta_max          20.810
_diffrn_reflns_theta_full         20.810
_diffrn_measured_fraction_theta_max   0.970
_diffrn_measured_fraction_theta_full  0.970
_diffrn_reflns_Laue_measured_fraction_max    0.970
_diffrn_reflns_Laue_measured_fraction_full   0.970
_diffrn_reflns_point_group_measured_fraction_max   0.970
_diffrn_reflns_point_group_measured_fraction_full  0.970
_reflns_number_total              21539
_reflns_number_gt                 10971
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1956P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          21539
_refine_ls_number_parameters      1375
_refine_ls_number_restraints      1945
_refine_ls_R_factor_all           0.1576
_refine_ls_R_factor_gt            0.1056
_refine_ls_wR_factor_ref          0.3254
_refine_ls_wR_factor_gt           0.2852
_refine_ls_goodness_of_fit_ref    0.970
_refine_ls_restrained_S_all       0.960
_refine_ls_shift/su_max           0.014
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
La01 La 0.44713(3) 0.41577(2) 0.71143(2) 0.0663(3) Uani 1 1 d . . . . .
La02 La 0.57635(6) -0.04302(5) 0.56813(2) 0.1499(5) Uani 1 1 d . . . . .
C1_1 C 0.5523(4) -0.0670(4) 0.71041(13) 0.095(4) Uani 1 1 d D U . . .
H1A_1 H 0.512474 -0.073777 0.706134 0.142 Uiso 1 1 calc R U . . .
H1AB_1 H 0.549563 -0.055822 0.721814 0.142 Uiso 1 1 calc R U . . .
H1AC_1 H 0.575788 -0.100878 0.709561 0.142 Uiso 1 1 calc R U . . .
C2_1 C 0.5829(4) -0.0195(4) 0.70025(12) 0.064(2) Uani 1 1 d D U . . .
C3_1 C 0.6386(4) -0.0403(4) 0.69054(13) 0.067(2) Uani 1 1 d D U . . .
C4_1 C 0.5379(4) 0.0071(4) 0.68736(13) 0.072(2) Uani 1 1 d D U . . .
C5_1 C 0.6035(4) 0.0303(4) 0.71155(12) 0.066(2) Uani 1 1 d D U . . .
C6_1 C 0.6569(4) -0.1042(4) 0.69264(15) 0.088(3) Uani 1 1 d D U . . .
H6A_1 H 0.624561 -0.127770 0.688828 0.131 Uiso 1 1 calc R U . . .
H6AB_1 H 0.664742 -0.111897 0.704123 0.131 Uiso 1 1 calc R U . . .
H6AC_1 H 0.692566 -0.111747 0.686260 0.131 Uiso 1 1 calc R U . . .
C7_1 C 0.4714(4) -0.0172(5) 0.68662(17) 0.104(4) Uani 1 1 d D U . . .
H7A_1 H 0.451974 -0.004334 0.676673 0.156 Uiso 1 1 calc R U . . .
H7AB_1 H 0.449063 -0.004204 0.696084 0.156 Uiso 1 1 calc R U . . .
H7AC_1 H 0.472729 -0.057599 0.686660 0.156 Uiso 1 1 calc R U . . .
C8_1 C 0.5926(6) 0.0254(5) 0.73062(12) 0.093(4) Uani 1 1 d D U . . .
H8A_1 H 0.614906 0.054327 0.736254 0.13(5) Uiso 1 1 calc R . . . .
H8AB_1 H 0.605968 -0.010926 0.734405 0.29(13) Uiso 1 1 calc R . . . .
H8AC_1 H 0.550390 0.029663 0.732929 0.15(6) Uiso 1 1 calc R . . . .
C9_1 C 0.6249(3) -0.0283(3) 0.67291(8) 0.076(3) Uani 1 1 d DG U . . .
C10_1 C 0.6590(3) -0.0417(4) 0.65901(10) 0.115(4) Uani 1 1 d DG U . . .
H10_1 H 0.696815 -0.058266 0.660242 0.138 Uiso 1 1 calc R U . . .
C11_1 C 0.6367(4) -0.0304(4) 0.64326(8) 0.125(4) Uani 1 1 d DG U . . .
H11_1 H 0.659560 -0.039343 0.633954 0.151 Uiso 1 1 calc R U . . .
C12_1 C 0.5802(4) -0.0057(4) 0.64141(7) 0.106(3) Uani 1 1 d DG U . . .
C13_1 C 0.5461(3) 0.0077(3) 0.65531(10) 0.090(3) Uani 1 1 d DG U . . .
H13_1 H 0.508279 0.024259 0.654076 0.108 Uiso 1 1 calc R U . . .
C14_1 C 0.5684(3) -0.0036(3) 0.67106(8) 0.081(3) Uani 1 1 d DG U . . .
N15_1 N 0.5571(4) 0.0002(4) 0.62642(8) 0.112(3) Uani 1 1 d DG U . . .
N16_1 N 0.5897(4) -0.0221(4) 0.61276(11) 0.127(3) Uani 1 1 d DG U . . .
N17_1 N 0.5537(5) -0.0152(4) 0.59833(8) 0.136(4) Uani 1 1 d DG U . . .
C18_1 C 0.4989(4) 0.0113(5) 0.60307(11) 0.127(4) Uani 1 1 d DG U . . .
C19_1 C 0.5010(4) 0.0208(5) 0.62043(11) 0.131(4) Uani 1 1 d DG U . . .
H19_1 H 0.470911 0.037631 0.626771 0.157 Uiso 1 1 calc R U . . .
N20_1 N 0.4643(5) -0.0017(5) 0.57619(13) 0.163(4) Uani 1 1 d DG U . . .
C21_1 C 0.4239(6) 0.0057(6) 0.56321(11) 0.179(5) Uani 1 1 d DG U . . .
C22_1 C 0.3713(6) 0.0366(7) 0.56565(14) 0.203(6) Uani 1 1 d DG U . . .
H22_1 H 0.344225 0.041562 0.556961 0.244 Uiso 1 1 calc R U . . .
C23_1 C 0.3591(5) 0.0600(6) 0.58109(17) 0.202(6) Uani 1 1 d DG U . . .
H23_1 H 0.323946 0.080642 0.582722 0.242 Uiso 1 1 calc R U . . .
C24_1 C 0.3996(6) 0.0525(6) 0.59407(13) 0.178(6) Uani 1 1 d DG U . . .
H24_1 H 0.391425 0.068212 0.604400 0.214 Uiso 1 1 calc R U . . .
C25_1 C 0.4521(5) 0.0217(5) 0.59163(11) 0.148(5) Uani 1 1 d DG U . . .
C26_1 C 0.4480(12) -0.0170(12) 0.5472(2) 0.203(6) Uani 1 1 d D U . . .
O27_1 O 0.5012(8) -0.0371(7) 0.54630(15) 0.191(5) Uani 1 1 d D U . . .
N28_1 N 0.4070(9) -0.0212(10) 0.53525(19) 0.227(6) Uani 1 1 d D U . . .
H28_1 H 0.369657 -0.014063 0.537203 0.273 Uiso 1 1 calc R U . . .
C29_1 C 0.4265(15) -0.0378(14) 0.5190(2) 0.269(9) Uani 1 1 d D U . . .
H29_1 H 0.467661 -0.023944 0.520836 0.323 Uiso 1 1 calc R U . . .
C30_1 C 0.4155(16) 0.0020(15) 0.5052(3) 0.302(13) Uani 1 1 d D U . . .
H30A_1 H 0.411850 -0.018607 0.494983 0.452 Uiso 1 1 calc R U . . .
H30B_1 H 0.448568 0.028009 0.504363 0.452 Uiso 1 1 calc R U . . .
H30C_1 H 0.378815 0.022504 0.507193 0.452 Uiso 1 1 calc R U . . .
C31_1 C 0.4470(19) -0.0965(14) 0.5165(5) 0.336(14) Uani 1 1 d D U . . .
H31A_1 H 0.457930 -0.101816 0.505120 0.504 Uiso 1 1 calc R U . . .
H31B_1 H 0.415012 -0.121949 0.519386 0.504 Uiso 1 1 calc R U . . .
H31C_1 H 0.481401 -0.103719 0.523439 0.504 Uiso 1 1 calc R U . . .
C32_1 C 0.6702(2) 0.0349(3) 0.70858(8) 0.059(2) Uani 1 1 d DG U . . .
C33_1 C 0.7109(3) 0.0715(2) 0.71610(8) 0.072(3) Uani 1 1 d DG U . . .
H33_1 H 0.697289 0.097779 0.723788 0.087 Uiso 1 1 calc R U . . .
C34_1 C 0.7719(3) 0.0687(3) 0.71214(8) 0.074(3) Uani 1 1 d DG U . . .
H34_1 H 0.799075 0.093127 0.717180 0.089 Uiso 1 1 calc R U . . .
C35_1 C 0.7922(2) 0.0294(3) 0.70066(9) 0.069(3) Uani 1 1 d DG U . . .
C36_1 C 0.7515(3) -0.0072(2) 0.69313(7) 0.062(2) Uani 1 1 d DG U . . .
H36_1 H 0.765112 -0.033502 0.685445 0.075 Uiso 1 1 calc R U . . .
C37_1 C 0.6905(2) -0.0044(2) 0.69709(8) 0.061(2) Uani 1 1 d DG U . . .
N38_1 N 0.8511(2) 0.0225(3) 0.69770(9) 0.069(2) Uani 1 1 d DG U . . .
N39_1 N 0.8918(3) 0.0647(2) 0.70323(8) 0.078(2) Uani 1 1 d DG U . . .
N40_1 N 0.9511(2) 0.0479(3) 0.69874(9) 0.077(2) Uani 1 1 d DG U . . .
C41_1 C 0.9470(2) -0.0048(3) 0.69043(10) 0.074(3) Uani 1 1 d DG U . . .
C42_1 C 0.8852(3) -0.0205(2) 0.68978(10) 0.079(3) Uani 1 1 d DG U . . .
H42_1 H 0.869774 -0.053131 0.685018 0.095 Uiso 1 1 calc R U . . .
N43_1 N 1.0522(3) -0.0044(2) 0.69018(9) 0.077(2) Uani 1 1 d DG U . . .
C44_1 C 1.1076(3) -0.0255(3) 0.68494(11) 0.090(3) Uani 1 1 d DG U . . .
C45_1 C 1.1097(3) -0.0731(4) 0.67492(14) 0.127(4) Uani 1 1 d DG U . . .
H45_1 H 1.146774 -0.087211 0.671410 0.152 Uiso 1 1 calc R U . . .
C46_1 C 1.0566(4) -0.0997(4) 0.67014(14) 0.153(5) Uani 1 1 d DG U . . .
H46_1 H 1.058066 -0.131524 0.663432 0.184 Uiso 1 1 calc R U . . .
C47_1 C 1.0013(3) -0.0786(4) 0.67538(13) 0.127(4) Uani 1 1 d DG U . . .
H47_1 H 0.965697 -0.096371 0.672183 0.153 Uiso 1 1 calc R U . . .
C48_1 C 0.9991(3) -0.0310(3) 0.68540(10) 0.081(3) Uani 1 1 d DG U . . .
C49_1 C 1.1578(5) 0.0096(5) 0.69047(17) 0.092(3) Uani 1 1 d D U . . .
O50_1 O 1.1473(3) 0.0567(3) 0.69625(10) 0.088(2) Uani 1 1 d D U . . .
N51_1 N 1.2123(4) -0.0108(5) 0.68881(15) 0.118(3) Uani 1 1 d D U . . .
H51_1 H 1.217002 -0.042722 0.683914 0.141 Uiso 1 1 calc R U . . .
C52_1 C 1.2658(6) 0.0192(7) 0.6951(2) 0.142(5) Uani 1 1 d D U . . .
H52_1 H 1.251647 0.047294 0.703118 0.170 Uiso 1 1 calc R U . . .
C53_1 C 1.3085(8) -0.0221(9) 0.7045(3) 0.195(8) Uani 1 1 d D U . . .
H53A_1 H 1.325955 -0.048222 0.696774 0.293 Uiso 1 1 calc R U . . .
H53B_1 H 1.285835 -0.042510 0.712688 0.293 Uiso 1 1 calc R U . . .
H53C_1 H 1.340018 -0.001126 0.709844 0.293 Uiso 1 1 calc R U . . .
C54_1 C 1.2952(9) 0.0508(9) 0.6809(2) 0.188(7) Uani 1 1 d D U . . .
H54A_1 H 1.290850 0.029427 0.670892 0.282 Uiso 1 1 calc R U . . .
H54B_1 H 1.337282 0.056042 0.683288 0.282 Uiso 1 1 calc R U . . .
H54C_1 H 1.276103 0.086821 0.679630 0.282 Uiso 1 1 calc R U . . .
C55_1 C 0.5358(3) 0.0679(2) 0.69172(9) 0.077(3) Uani 1 1 d DG U . . .
C56_1 C 0.5016(3) 0.1100(3) 0.68428(8) 0.097(3) Uani 1 1 d DG U . . .
H56_1 H 0.477132 0.101435 0.675253 0.116 Uiso 1 1 calc R U . . .
C57_1 C 0.5039(3) 0.1648(2) 0.69033(9) 0.093(3) Uani 1 1 d DG U . . .
H57_1 H 0.481028 0.192936 0.685346 0.112 Uiso 1 1 calc R U . . .
C58_1 C 0.5405(3) 0.1775(2) 0.70382(9) 0.072(3) Uani 1 1 d DG U . . .
C59_1 C 0.5747(3) 0.1354(3) 0.71126(7) 0.064(2) Uani 1 1 d DG U . . .
H59_1 H 0.599118 0.143950 0.720291 0.077 Uiso 1 1 calc R U . . .
C60_1 C 0.5723(3) 0.0806(2) 0.70522(8) 0.064(2) Uani 1 1 d DG U . . .
N61_1 N 0.5424(3) 0.23043(19) 0.71013(9) 0.077(2) Uani 1 1 d DG U . . .
N62_1 N 0.5070(3) 0.2735(3) 0.70276(8) 0.083(2) Uani 1 1 d DG U . . .
N63_1 N 0.5136(3) 0.3231(2) 0.71245(9) 0.085(3) Uani 1 1 d DG U . . .
C64_1 C 0.5532(3) 0.3107(3) 0.72580(9) 0.081(3) Uani 1 1 d DG U . . .
C65_1 C 0.5710(3) 0.2534(3) 0.72437(8) 0.078(3) Uani 1 1 d DG U . . .
H65_1 H 0.596847 0.234251 0.731499 0.093 Uiso 1 1 calc R U . . .
N66_1 N 0.5425(3) 0.4045(3) 0.73358(8) 0.072(2) Uani 1 1 d DG U . . .
C67_1 C 0.5599(3) 0.4513(2) 0.74278(9) 0.072(3) Uani 1 1 d DG U . . .
C68_1 C 0.6051(4) 0.4463(3) 0.75463(10) 0.103(4) Uani 1 1 d DG U . . .
H68_1 H 0.616754 0.477637 0.760788 0.123 Uiso 1 1 calc R U . . .
C69_1 C 0.6329(4) 0.3946(3) 0.75728(11) 0.125(4) Uani 1 1 d DG U . . .
H69_1 H 0.663176 0.391273 0.765207 0.149 Uiso 1 1 calc R U . . .
C70_1 C 0.6155(4) 0.3478(3) 0.74808(11) 0.109(4) Uani 1 1 d DG U . . .
H70_1 H 0.634117 0.313182 0.749847 0.131 Uiso 1 1 calc R U . . .
C71_1 C 0.5703(3) 0.3528(2) 0.73623(9) 0.079(3) Uani 1 1 d DG U . . .
C72_1 C 0.5281(5) 0.5021(4) 0.73721(16) 0.077(3) Uani 1 1 d D U . . .
O73_1 O 0.4847(3) 0.4997(3) 0.72704(10) 0.079(2) Uani 1 1 d D U . . .
N74_1 N 0.5459(4) 0.5518(3) 0.74394(12) 0.075(2) Uani 1 1 d D U . . .
H74_1 H 0.574948 0.552113 0.751002 0.090 Uiso 1 1 calc R U . . .
C75_1 C 0.5162(5) 0.6053(4) 0.73938(16) 0.090(3) Uani 1 1 d D U . . .
H75_1 H 0.472868 0.598029 0.738091 0.108 Uiso 1 1 calc R U . . .
C76_1 C 0.5400(7) 0.6276(5) 0.72314(16) 0.113(4) Uani 1 1 d D U . . .
H76A_1 H 0.530804 0.601389 0.714438 0.169 Uiso 1 1 calc R U . . .
H76B_1 H 0.582966 0.632339 0.723900 0.169 Uiso 1 1 calc R U . . .
H76C_1 H 0.521486 0.663263 0.720765 0.169 Uiso 1 1 calc R U . . .
C77_1 C 0.5246(6) 0.6482(5) 0.75356(16) 0.101(4) Uani 1 1 d D U . . .
H77A_1 H 0.566669 0.657179 0.754681 0.152 Uiso 1 1 calc R U . . .
H77B_1 H 0.510044 0.632272 0.763741 0.152 Uiso 1 1 calc R U . . .
H77C_1 H 0.502373 0.681916 0.751092 0.152 Uiso 1 1 calc R U . . .
C1_2 C 0.4131(10) 0.4236(10) 0.5677(2) 0.209(8) Uani 1 1 d D U . . .
H1A_2 H 0.415313 0.408239 0.556700 0.314 Uiso 1 1 calc R U . . .
H1AB_2 H 0.417416 0.463789 0.567208 0.314 Uiso 1 1 calc R U . . .
H1AC_2 H 0.374725 0.414276 0.572515 0.314 Uiso 1 1 calc R U . . .
C2_2 C 0.4654(7) 0.3978(6) 0.57866(17) 0.153(4) Uani 1 1 d D U . . .
C3_2 C 0.4407(7) 0.3550(6) 0.59136(16) 0.148(4) Uani 1 1 d D U . . .
C4_2 C 0.5102(7) 0.3641(6) 0.56765(17) 0.161(4) Uani 1 1 d D U . . .
C5_2 C 0.5021(7) 0.4433(6) 0.58756(17) 0.144(4) Uani 1 1 d D U . . .
C6_2 C 0.3688(7) 0.3466(8) 0.5918(2) 0.172(6) Uani 1 1 d D U . . .
H6A_2 H 0.355635 0.330802 0.581408 0.258 Uiso 1 1 calc R U . . .
H6AB_2 H 0.349546 0.382338 0.593453 0.258 Uiso 1 1 calc R U . . .
H6AC_2 H 0.358289 0.321469 0.600627 0.258 Uiso 1 1 calc R U . . .
C7_2 C 0.5003(12) 0.3611(9) 0.54785(18) 0.225(9) Uani 1 1 d D U . . .
H7A_2 H 0.461777 0.344330 0.545519 0.338 Uiso 1 1 calc R U . . .
H7B_2 H 0.501458 0.398529 0.543315 0.338 Uiso 1 1 calc R U . . .
H7C_2 H 0.531654 0.338778 0.542940 0.338 Uiso 1 1 calc R U . . .
C8_2 C 0.4834(10) 0.5066(6) 0.5852(2) 0.186(7) Uani 1 1 d D U . . .
H8A_2 H 0.442823 0.512008 0.589058 0.279 Uiso 1 1 calc R U . . .
H8B_2 H 0.510274 0.530386 0.591347 0.279 Uiso 1 1 calc R U . . .
H8C_2 H 0.485554 0.516261 0.573624 0.279 Uiso 1 1 calc R U . . .
C9_2 C 0.4709(5) 0.3002(4) 0.58821(13) 0.142(4) Uani 1 1 d DG U . . .
C10_2 C 0.4655(5) 0.2487(5) 0.59629(11) 0.145(5) Uani 1 1 d DG U . . .
H10_2 H 0.440659 0.245444 0.605529 0.173 Uiso 1 1 calc R U . . .
C11_2 C 0.4974(6) 0.2021(4) 0.59058(14) 0.156(5) Uani 1 1 d DG U . . .
H11_2 H 0.493789 0.167675 0.595985 0.187 Uiso 1 1 calc R U . . .
C12_2 C 0.5345(5) 0.2070(4) 0.57677(15) 0.155(5) Uani 1 1 d DG U . . .
C13_2 C 0.5399(5) 0.2585(5) 0.56869(11) 0.150(5) Uani 1 1 d DG U . . .
H13_2 H 0.564721 0.261822 0.559454 0.180 Uiso 1 1 calc R U . . .
C14_2 C 0.5080(6) 0.3051(4) 0.57441(13) 0.148(4) Uani 1 1 d DG U . . .
N15_2 N 0.5634(5) 0.1613(4) 0.57072(13) 0.155(4) Uani 1 1 d DG U . . .
N16_2 N 0.5450(5) 0.1069(5) 0.57598(13) 0.169(4) Uani 1 1 d DG U . . .
N17_2 N 0.5779(6) 0.0664(4) 0.56666(15) 0.168(5) Uani 1 1 d DG U . . .
C18_2 C 0.6166(5) 0.0959(5) 0.55562(14) 0.153(5) Uani 1 1 d DG U . . .
C19_2 C 0.6076(5) 0.1545(5) 0.55813(14) 0.155(5) Uani 1 1 d DG U . . .
H19_2 H 0.627284 0.183447 0.552521 0.186 Uiso 1 1 calc R U . . .
N20_2 N 0.6418(5) 0.0095(5) 0.54376(12) 0.163(4) Uani 1 1 d DG U . . .
C21_2 C 0.6741(7) -0.0255(4) 0.53316(16) 0.177(5) Uani 1 1 d DG U . . .
C22_2 C 0.7173(6) -0.0028(6) 0.52261(14) 0.190(6) Uani 1 1 d DG U . . .
H22_2 H 0.738887 -0.026272 0.515514 0.228 Uiso 1 1 calc R U . . .
C23_2 C 0.7283(6) 0.0548(7) 0.52266(15) 0.204(6) Uani 1 1 d DG U . . .
H23_2 H 0.757283 0.070005 0.515604 0.245 Uiso 1 1 calc R U . . .
C24_2 C 0.6961(7) 0.0899(4) 0.53327(17) 0.188(6) Uani 1 1 d DG U . . .
H24_2 H 0.703496 0.128452 0.533303 0.225 Uiso 1 1 calc R U . . .
C25_2 C 0.6529(6) 0.0672(5) 0.54382(13) 0.165(5) Uani 1 1 d DG U . . .
C26_2 C 0.6555(12) -0.0858(8) 0.5344(3) 0.200(6) Uani 1 1 d D U . . .
O27_2 O 0.6258(7) -0.1014(5) 0.54735(17) 0.191(5) Uani 1 1 d D U . . .
N28_2 N 0.6726(10) -0.1169(7) 0.5215(2) 0.248(7) Uani 1 1 d D U . . .
H28_2 H 0.697932 -0.102326 0.514647 0.298 Uiso 1 1 calc R U . . .
C29_2 C 0.6517(16) -0.1724(10) 0.5182(4) 0.310(10) Uani 1 1 d D U . . .
H29_2 H 0.636217 -0.186240 0.528872 0.372 Uiso 1 1 calc R U . . .
C30_2 C 0.5992(18) -0.1747(19) 0.5066(6) 0.411(17) Uani 1 1 d D U . . .
H30A_2 H 0.605402 -0.204246 0.498698 0.616 Uiso 1 1 calc R U . . .
H30B_2 H 0.595492 -0.139273 0.500977 0.616 Uiso 1 1 calc R U . . .
H30C_2 H 0.562960 -0.182009 0.512801 0.616 Uiso 1 1 calc R U . . .
C31_2 C 0.7007(19) -0.2124(18) 0.5136(6) 0.425(17) Uani 1 1 d D U . . .
H31A_2 H 0.683809 -0.248962 0.511565 0.638 Uiso 1 1 calc R U . . .
H31B_2 H 0.720495 -0.199115 0.503741 0.638 Uiso 1 1 calc R U . . .
H31C_2 H 0.729515 -0.214720 0.522456 0.638 Uiso 1 1 calc R U . . .
C32_2 C 0.4956(7) 0.4276(6) 0.60581(15) 0.125(4) Uani 1 1 d D U . . .
C33_2 C 0.5163(8) 0.4597(6) 0.61942(16) 0.132(4) Uani 1 1 d D U . . .
H33_2 H 0.538674 0.492415 0.617904 0.158 Uiso 1 1 calc R U . . .
C34_2 C 0.5016(7) 0.4400(5) 0.63533(17) 0.122(4) Uani 1 1 d D U . . .
H34_2 H 0.515290 0.459328 0.644632 0.146 Uiso 1 1 calc R U . . .
C35_2 C 0.4667(6) 0.3917(5) 0.63718(14) 0.107(3) Uani 1 1 d D U . . .
C36_2 C 0.4471(6) 0.3611(6) 0.62418(15) 0.116(4) Uani 1 1 d D U . . .
H36_2 H 0.425968 0.327692 0.625814 0.139 Uiso 1 1 calc R U . . .
C37_2 C 0.4594(7) 0.3806(6) 0.60818(15) 0.123(4) Uani 1 1 d D U . . .
N38_2 N 0.4506(4) 0.3735(3) 0.65243(7) 0.100(3) Uani 1 1 d DG U . . .
N39_2 N 0.4737(3) 0.4027(3) 0.66642(9) 0.090(3) Uani 1 1 d DG U . . .
N40_2 N 0.4485(3) 0.3779(3) 0.68087(7) 0.089(3) Uani 1 1 d DG U . . .
C41_2 C 0.4098(4) 0.3334(3) 0.67580(9) 0.092(3) Uani 1 1 d DG U . . .
C42_2 C 0.4111(4) 0.3307(3) 0.65823(9) 0.100(3) Uani 1 1 d DG U . . .
H42_2 H 0.389841 0.305314 0.651667 0.120 Uiso 1 1 calc R U . . .
N43_2 N 0.3863(3) 0.3194(2) 0.70331(9) 0.075(2) Uani 1 1 d DG U . . .
C44_2 C 0.3619(3) 0.2881(3) 0.71624(7) 0.083(3) Uani 1 1 d DG U . . .
C45_2 C 0.3302(4) 0.2388(3) 0.71290(9) 0.106(4) Uani 1 1 d DG U . . .
H45_2 H 0.313875 0.217905 0.721557 0.128 Uiso 1 1 calc R U . . .
C46_2 C 0.3228(4) 0.2209(3) 0.69663(11) 0.121(4) Uani 1 1 d DG U . . .
H46_2 H 0.301574 0.187944 0.694398 0.145 Uiso 1 1 calc R U . . .
C47_2 C 0.3472(4) 0.2522(3) 0.68370(8) 0.111(4) Uani 1 1 d DG U . . .
H47_2 H 0.342254 0.240182 0.672810 0.134 Uiso 1 1 calc R U . . .
C48_2 C 0.3789(3) 0.3014(3) 0.68704(8) 0.086(3) Uani 1 1 d DG U . . .
C49_2 C 0.3789(5) 0.3110(5) 0.73251(13) 0.071(3) Uani 1 1 d D U . . .
O50_2 O 0.4071(3) 0.3543(3) 0.73350(9) 0.078(2) Uani 1 1 d D U . . .
N51_2 N 0.3625(4) 0.2804(3) 0.74574(12) 0.082(2) Uani 1 1 d D U . . .
H51_2 H 0.343845 0.248906 0.744468 0.098 Uiso 1 1 calc R U . . .
C52_2 C 0.3767(6) 0.3012(5) 0.76238(15) 0.093(3) Uani 1 1 d D U . . .
H52_2 H 0.369417 0.341972 0.762411 0.111 Uiso 1 1 calc R U . . .
C53_2 C 0.3305(7) 0.2738(6) 0.77476(18) 0.132(5) Uani 1 1 d D U . . .
H53A_2 H 0.297815 0.257198 0.768638 0.198 Uiso 1 1 calc R U . . .
H53B_2 H 0.314893 0.302213 0.782066 0.198 Uiso 1 1 calc R U . . .
H53C_2 H 0.350428 0.245155 0.781136 0.198 Uiso 1 1 calc R U . . .
C54_2 C 0.4415(6) 0.2921(5) 0.76662(18) 0.108(4) Uani 1 1 d D U . . .
H54A_2 H 0.449223 0.252454 0.767668 0.162 Uiso 1 1 calc R U . . .
H54B_2 H 0.450550 0.310561 0.776915 0.162 Uiso 1 1 calc R U . . .
H54C_2 H 0.466466 0.307479 0.758006 0.162 Uiso 1 1 calc R U . . .
C55_2 C 0.5698(5) 0.3901(5) 0.57097(14) 0.152(4) Uani 1 1 d DG U . . .
C56_2 C 0.6260(6) 0.3768(4) 0.56438(14) 0.175(5) Uani 1 1 d DG U . . .
H56_2 H 0.630000 0.346126 0.557270 0.210 Uiso 1 1 calc R U . . .
C57_2 C 0.6761(5) 0.4092(5) 0.56841(16) 0.171(5) Uani 1 1 d DG U . . .
H57_2 H 0.713676 0.400275 0.564003 0.205 Uiso 1 1 calc R U . . .
C58_2 C 0.6700(5) 0.4550(5) 0.57903(15) 0.149(5) Uani 1 1 d DG U . . .
C59_2 C 0.6139(6) 0.4683(4) 0.58562(13) 0.147(5) Uani 1 1 d DG U . . .
H59_2 H 0.609817 0.498945 0.592730 0.176 Uiso 1 1 calc R U . . .
C60_2 C 0.5637(4) 0.4359(5) 0.58159(14) 0.142(4) Uani 1 1 d DG U . . .
N61_2 N 0.7173(4) 0.4897(4) 0.58199(13) 0.142(4) Uani 1 1 d DG U . . .
N62_2 N 0.7735(5) 0.4795(4) 0.57411(11) 0.149(4) Uani 1 1 d DG U . . .
N63_2 N 0.8143(4) 0.5223(5) 0.57915(13) 0.145(4) Uani 1 1 d DG U . . .
C64_2 C 0.7833(5) 0.5590(4) 0.59014(14) 0.149(4) Uani 1 1 d DG U . . .
C65_2 C 0.7233(5) 0.5388(4) 0.59190(13) 0.142(5) Uani 1 1 d DG U . . .
H65_2 H 0.693270 0.554951 0.598394 0.170 Uiso 1 1 calc R U . . .
N66_2 N 0.8659(6) 0.6183(4) 0.58825(12) 0.159(4) Uani 1 1 d DG U . . .
C67_2 C 0.8994(5) 0.6639(5) 0.59394(17) 0.176(5) Uani 1 1 d DG U . . .
C68_2 C 0.8768(6) 0.6980(5) 0.60649(18) 0.199(6) Uani 1 1 d DG U . . .
H68_2 H 0.899208 0.728469 0.610301 0.239 Uiso 1 1 calc R U . . .
C69_2 C 0.8206(7) 0.6865(5) 0.61336(15) 0.203(7) Uani 1 1 d DG U . . .
H69_2 H 0.805403 0.709256 0.621760 0.244 Uiso 1 1 calc R U . . .
C70_2 C 0.7870(5) 0.6409(6) 0.60767(17) 0.185(6) Uani 1 1 d DG U . . .
H70_2 H 0.749434 0.633177 0.612262 0.222 Uiso 1 1 calc R U . . .
C71_2 C 0.8097(5) 0.6068(4) 0.59511(16) 0.160(5) Uani 1 1 d DG U . . .
C72_2 C 0.9552(9) 0.6694(8) 0.5847(3) 0.190(6) Uani 1 1 d D U . . .
O73_2 O 0.9756(6) 0.6302(6) 0.57549(18) 0.192(5) Uani 1 1 d D U . . .
N74_2 N 0.9817(8) 0.7231(7) 0.5850(2) 0.226(6) Uani 1 1 d D U . . .
H74_2 H 0.967288 0.750439 0.590769 0.271 Uiso 1 1 calc R U . . .
C75_2 C 1.0369(11) 0.7289(12) 0.5746(3) 0.284(9) Uani 1 1 d D U . . .
C76_2 C 1.0286(16) 0.7327(18) 0.5565(3) 0.328(13) Uani 1 1 d D U . . .
H76A_2 H 1.054377 0.761715 0.552171 0.492 Uiso 1 1 calc R U . . .
H76B_2 H 0.987301 0.741739 0.554109 0.492 Uiso 1 1 calc R U . . .
H76C_2 H 1.038806 0.697287 0.551527 0.492 Uiso 1 1 calc R U . . .
C77_2 C 1.0844(15) 0.766(2) 0.5822(4) 0.398(17) Uani 1 1 d D U . . .
H77A_2 H 1.122908 0.747782 0.581458 0.597 Uiso 1 1 calc R U . . .
H77B_2 H 1.074707 0.773128 0.593572 0.597 Uiso 1 1 calc R U . . .
H77C_2 H 1.085854 0.801227 0.576256 0.597 Uiso 1 1 calc R U . . .
O1_3 O 0.3663(3) 0.4663(3) 0.72987(10) 0.088(2) Uani 1 1 d . . . . .
S1_4 S 0.20830(14) 0.39095(13) 0.74168(4) 0.0805(9) Uani 1 1 d D U . . .
O2_4 O 0.1946(4) 0.3364(3) 0.74786(11) 0.109(3) Uani 1 1 d D U . . .
O3_4 O 0.1566(3) 0.4215(3) 0.73542(11) 0.108(3) Uani 1 1 d D U . . .
O4_4 O 0.2612(3) 0.3954(4) 0.73192(12) 0.117(3) Uani 1 1 d D U . . .
C5_4 C 0.2284(5) 0.4312(5) 0.75949(17) 0.107(4) Uani 1 1 d D U . . .
F6_4 F 0.1835(4) 0.4357(4) 0.77027(12) 0.161(3) Uani 1 1 d D U . . .
F7_4 F 0.2423(4) 0.4838(4) 0.75534(13) 0.163(3) Uani 1 1 d D U . . .
F8_4 F 0.2753(4) 0.4103(4) 0.76709(12) 0.158(3) Uani 1 1 d D U . . .
S1_5 S 0.6695(5) 0.1400(4) 0.76368(14) 0.251(4) Uani 1 1 d D U . . .
O2_5 O 0.6421(12) 0.1726(8) 0.7505(3) 0.327(10) Uani 1 1 d D U . . .
O3_5 O 0.7322(8) 0.1537(12) 0.7596(3) 0.359(11) Uani 1 1 d D U . . .
O4_5 O 0.6478(10) 0.0874(6) 0.7688(3) 0.275(9) Uani 1 1 d D U . . .
C5_5 C 0.6538(12) 0.1846(9) 0.7808(3) 0.292(8) Uani 1 1 d D U . . .
F6_5 F 0.5967(12) 0.1849(11) 0.7838(4) 0.390(10) Uani 1 1 d D U . . .
F7_5 F 0.6742(9) 0.2350(7) 0.7781(3) 0.312(8) Uani 1 1 d D U . . .
F8_5 F 0.6772(15) 0.1618(12) 0.7941(3) 0.425(12) Uani 1 1 d D U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
La01 O50_2 2.467(7) . ?
La01 O73_1 2.498(7) . ?
La01 O50_1 2.511(7) 2_655 ?
La01 O1_3 2.619(7) . ?
La01 N40_1 2.62(5) 2_655 ?
La01 N40_2 2.624(6) . ?
La01 N63_1 2.647(4) . ?
La01 N43_1 2.713(5) 2_655 ?
La01 N43_2 2.734(5) . ?
La01 N66_1 2.780(5) . ?
La02 O27_1 2.427(13) . ?
La02 O27_2 2.435(13) . ?
La02 O73_2 2.441(15) 2_655 ?
La02 N17_1 2.574(7) . ?
La02 N17_2 2.599(9) . ?
La02 N63_2 2.63(8) 2_655 ?
La02 N66_2 2.732(9) 2_655 ?
La02 N20_2 2.743(10) . ?
La02 N20_1 2.747(10) . ?
C1_1 C2_1 1.550(11) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1AB_1 0.9600 . ?
C1_1 H1AC_1 0.9600 . ?
C2_1 C3_1 1.543(13) . ?
C2_1 C5_1 1.562(12) . ?
C2_1 C4_1 1.572(13) . ?
C3_1 C9_1 1.482(11) . ?
C3_1 C37_1 1.526(10) . ?
C3_1 C6_1 1.578(11) . ?
C4_1 C55_1 1.486(10) . ?
C4_1 C14_1 1.500(11) . ?
C4_1 C7_1 1.583(11) . ?
C5_1 C60_1 1.470(10) . ?
C5_1 C32_1 1.501(10) . ?
C5_1 C8_1 1.562(11) . ?
C6_1 H6A_1 0.9600 . ?
C6_1 H6AB_1 0.9600 . ?
C6_1 H6AC_1 0.9600 . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7AB_1 0.9600 . ?
C7_1 H7AC_1 0.9600 . ?
C8_1 H8A_1 0.9600 . ?
C8_1 H8AB_1 0.9600 . ?
C8_1 H8AC_1 0.9600 . ?
C9_1 C10_1 1.3900 . ?
C9_1 C14_1 1.3900 . ?
C10_1 C11_1 1.3900 . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.3900 . ?
C11_1 H11_1 0.9300 . ?
C12_1 N15_1 1.321(8) . ?
C12_1 C13_1 1.3900 . ?
C13_1 C14_1 1.3900 . ?
C13_1 H13_1 0.9300 . ?
N15_1 C19_1 1.4200 . ?
N15_1 N16_1 1.4200 . ?
N16_1 N17_1 1.4200 . ?
N17_1 C18_1 1.4200 . ?
C18_1 C25_1 1.410(10) . ?
C18_1 C19_1 1.4200 . ?
C19_1 H19_1 0.9300 . ?
N20_1 C21_1 1.3900 . ?
N20_1 C25_1 1.3900 . ?
C21_1 C22_1 1.3900 . ?
C21_1 C26_1 1.50(2) . ?
C22_1 C23_1 1.3900 . ?
C22_1 H22_1 0.9300 . ?
C23_1 C24_1 1.3900 . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.3900 . ?
C24_1 H24_1 0.9300 . ?
C26_1 O27_1 1.27(2) . ?
C26_1 N28_1 1.33(2) . ?
N28_1 C29_1 1.434(14) . ?
N28_1 H28_1 0.8600 . ?
C29_1 C31_1 1.477(15) . ?
C29_1 C30_1 1.49(2) . ?
C29_1 H29_1 0.9800 . ?
C30_1 H30A_1 0.9600 . ?
C30_1 H30B_1 0.9600 . ?
C30_1 H30C_1 0.9600 . ?
C31_1 H31A_1 0.9600 . ?
C31_1 H31B_1 0.9600 . ?
C31_1 H31C_1 0.9600 . ?
C32_1 C33_1 1.3900 . ?
C32_1 C37_1 1.3900 . ?
C33_1 C34_1 1.3900 . ?
C33_1 H33_1 0.9300 . ?
C34_1 C35_1 1.3900 . ?
C34_1 H34_1 0.9300 . ?
C35_1 N38_1 1.336(6) . ?
C35_1 C36_1 1.3900 . ?
C36_1 C37_1 1.3900 . ?
C36_1 H36_1 0.9300 . ?
N38_1 C42_1 1.4200 . ?
N38_1 N39_1 1.4200 . ?
N39_1 N40_1 1.4200 . ?
N40_1 C41_1 1.4200 . ?
C41_1 C48_1 1.372(7) . ?
C41_1 C42_1 1.4200 . ?
C42_1 H42_1 0.9300 . ?
N43_1 C44_1 1.3900 . ?
N43_1 C48_1 1.3900 . ?
C44_1 C45_1 1.3900 . ?
C44_1 C49_1 1.460(11) . ?
C45_1 C46_1 1.3900 . ?
C45_1 H45_1 0.9300 . ?
C46_1 C47_1 1.3900 . ?
C46_1 H46_1 0.9300 . ?
C47_1 C48_1 1.3900 . ?
C47_1 H47_1 0.9300 . ?
C49_1 O50_1 1.233(11) . ?
C49_1 N51_1 1.307(12) . ?
N51_1 C52_1 1.473(15) . ?
N51_1 H51_1 0.8600 . ?
C52_1 C54_1 1.514(18) . ?
C52_1 C53_1 1.561(18) . ?
C52_1 H52_1 0.9800 . ?
C53_1 H53A_1 0.9600 . ?
C53_1 H53B_1 0.9600 . ?
C53_1 H53C_1 0.9600 . ?
C54_1 H54A_1 0.9600 . ?
C54_1 H54B_1 0.9600 . ?
C54_1 H54C_1 0.9600 . ?
C55_1 C56_1 1.3900 . ?
C55_1 C60_1 1.3900 . ?
C56_1 C57_1 1.3900 . ?
C56_1 H56_1 0.9300 . ?
C57_1 C58_1 1.3900 . ?
C57_1 H57_1 0.9300 . ?
C58_1 N61_1 1.355(6) . ?
C58_1 C59_1 1.3900 . ?
C59_1 C60_1 1.3900 . ?
C59_1 H59_1 0.9300 . ?
N61_1 N62_1 1.4200 . ?
N61_1 C65_1 1.4200 . ?
N62_1 N63_1 1.4200 . ?
N63_1 C64_1 1.4200 . ?
C64_1 C71_1 1.359(7) . ?
C64_1 C65_1 1.4200 . ?
C65_1 H65_1 0.9300 . ?
N66_1 C67_1 1.3900 . ?
N66_1 C71_1 1.3900 . ?
C67_1 C68_1 1.3900 . ?
C67_1 C72_1 1.466(11) . ?
C68_1 C69_1 1.3900 . ?
C68_1 H68_1 0.9300 . ?
C69_1 C70_1 1.3900 . ?
C69_1 H69_1 0.9300 . ?
C70_1 C71_1 1.3900 . ?
C70_1 H70_1 0.9300 . ?
C72_1 O73_1 1.267(12) . ?
C72_1 N74_1 1.355(12) . ?
N74_1 C75_1 1.476(12) . ?
N74_1 H74_1 0.8600 . ?
C75_1 C76_1 1.509(14) . ?
C75_1 C77_1 1.544(14) . ?
C75_1 H75_1 0.9800 . ?
C76_1 H76A_1 0.9600 . ?
C76_1 H76B_1 0.9600 . ?
C76_1 H76C_1 0.9600 . ?
C77_1 H77A_1 0.9600 . ?
C77_1 H77B_1 0.9600 . ?
C77_1 H77C_1 0.9600 . ?
C1_2 C2_2 1.581(17) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1AB_2 0.9600 . ?
C1_2 H1AC_2 0.9600 . ?
C2_2 C5_2 1.529(16) . ?
C2_2 C3_2 1.542(16) . ?
C2_2 C4_2 1.555(17) . ?
C3_2 C9_2 1.484(14) . ?
C3_2 C37_2 1.544(15) . ?
C3_2 C6_2 1.606(16) . ?
C4_2 C55_2 1.481(15) . ?
C4_2 C14_2 1.502(14) . ?
C4_2 C7_2 1.614(16) . ?
C5_2 C60_2 1.459(14) . ?
C5_2 C32_2 1.525(14) . ?
C5_2 C8_2 1.572(16) . ?
C6_2 H6A_2 0.9600 . ?
C6_2 H6AB_2 0.9600 . ?
C6_2 H6AC_2 0.9600 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7B_2 0.9600 . ?
C7_2 H7C_2 0.9600 . ?
C8_2 H8A_2 0.9600 . ?
C8_2 H8B_2 0.9600 . ?
C8_2 H8C_2 0.9600 . ?
C9_2 C10_2 1.3900 . ?
C9_2 C14_2 1.3900 . ?
C10_2 C11_2 1.3900 . ?
C10_2 H10_2 0.9300 . ?
C11_2 C12_2 1.3900 . ?
C11_2 H11_2 0.9300 . ?
C12_2 N15_2 1.351(10) . ?
C12_2 C13_2 1.3900 . ?
C13_2 C14_2 1.3900 . ?
C13_2 H13_2 0.9300 . ?
N15_2 C19_2 1.4200 . ?
N15_2 N16_2 1.4200 . ?
N16_2 N17_2 1.4200 . ?
N17_2 C18_2 1.4200 . ?
C18_2 C25_2 1.421(11) . ?
C18_2 C19_2 1.4200 . ?
C19_2 H19_2 0.9300 . ?
N20_2 C21_2 1.3900 . ?
N20_2 C25_2 1.3900 . ?
C21_2 C22_2 1.3900 . ?
C21_2 C26_2 1.49(2) . ?
C22_2 C23_2 1.3900 . ?
C22_2 H22_2 0.9300 . ?
C23_2 C24_2 1.3900 . ?
C23_2 H23_2 0.9300 . ?
C24_2 C25_2 1.3900 . ?
C24_2 H24_2 0.9300 . ?
C26_2 O27_2 1.29(2) . ?
C26_2 N28_2 1.33(2) . ?
N28_2 C29_2 1.420(15) . ?
N28_2 H28_2 0.8600 . ?
C29_2 C31_2 1.490(15) . ?
C29_2 C30_2 1.495(17) . ?
C29_2 H29_2 0.9800 . ?
C30_2 H30A_2 0.9600 . ?
C30_2 H30B_2 0.9600 . ?
C30_2 H30C_2 0.9600 . ?
C31_2 H31A_2 0.9600 . ?
C31_2 H31B_2 0.9600 . ?
C31_2 H31C_2 0.9600 . ?
C32_2 C37_2 1.386(13) . ?
C32_2 C33_2 1.413(13) . ?
C33_2 C34_2 1.404(13) . ?
C33_2 H33_2 0.9300 . ?
C34_2 C35_2 1.391(13) . ?
C34_2 H34_2 0.9300 . ?
C35_2 C36_2 1.348(13) . ?
C35_2 N38_2 1.352(11) . ?
C36_2 C37_2 1.398(13) . ?
C36_2 H36_2 0.9300 . ?
N38_2 N39_2 1.4200 . ?
N38_2 C42_2 1.4200 . ?
N39_2 N40_2 1.4200 . ?
N40_2 C41_2 1.4200 . ?
C41_2 C48_2 1.366(7) . ?
C41_2 C42_2 1.4200 . ?
C42_2 H42_2 0.9300 . ?
N43_2 C44_2 1.3900 . ?
N43_2 C48_2 1.3900 . ?
C44_2 C45_2 1.3900 . ?
C44_2 C49_2 1.470(11) . ?
C45_2 C46_2 1.3900 . ?
C45_2 H45_2 0.9300 . ?
C46_2 C47_2 1.3900 . ?
C46_2 H46_2 0.9300 . ?
C47_2 C48_2 1.3900 . ?
C47_2 H47_2 0.9300 . ?
C49_2 O50_2 1.204(10) . ?
C49_2 N51_2 1.342(12) . ?
N51_2 C52_2 1.464(13) . ?
N51_2 H51_2 0.8600 . ?
C52_2 C54_2 1.493(15) . ?
C52_2 C53_2 1.572(15) . ?
C52_2 H52_2 0.9800 . ?
C53_2 H53A_2 0.9600 . ?
C53_2 H53B_2 0.9600 . ?
C53_2 H53C_2 0.9600 . ?
C54_2 H54A_2 0.9600 . ?
C54_2 H54B_2 0.9600 . ?
C54_2 H54C_2 0.9600 . ?
C55_2 C56_2 1.3900 . ?
C55_2 C60_2 1.3900 . ?
C56_2 C57_2 1.3900 . ?
C56_2 H56_2 0.9300 . ?
C57_2 C58_2 1.3900 . ?
C57_2 H57_2 0.9300 . ?
C58_2 N61_2 1.352(10) . ?
C58_2 C59_2 1.3900 . ?
C59_2 C60_2 1.3900 . ?
C59_2 H59_2 0.9300 . ?
N61_2 C65_2 1.4200 . ?
N61_2 N62_2 1.4200 . ?
N62_2 N63_2 1.4200 . ?
N63_2 C64_2 1.4200 . ?
C64_2 C71_2 1.338(10) . ?
C64_2 C65_2 1.4200 . ?
C65_2 H65_2 0.9300 . ?
N66_2 C67_2 1.3900 . ?
N66_2 C71_2 1.3900 . ?
C67_2 C68_2 1.3900 . ?
C67_2 C72_2 1.449(16) . ?
C68_2 C69_2 1.3900 . ?
C68_2 H68_2 0.9300 . ?
C69_2 C70_2 1.3900 . ?
C69_2 H69_2 0.9300 . ?
C70_2 C71_2 1.3900 . ?
C70_2 H70_2 0.9300 . ?
C72_2 O73_2 1.273(16) . ?
C72_2 N74_2 1.402(13) . ?
N74_2 C75_2 1.487(14) . ?
N74_2 H74_2 0.8600 . ?
C75_2 C76_2 1.475(15) . ?
C75_2 C77_2 1.502(14) . ?
C76_2 H76A_2 0.9600 . ?
C76_2 H76B_2 0.9600 . ?
C76_2 H76C_2 0.9600 . ?
C77_2 H77A_2 0.9600 . ?
C77_2 H77B_2 0.9600 . ?
C77_2 H77C_2 0.9600 . ?
S1_4 O4_4 1.416(8) . ?
S1_4 O2_4 1.421(7) . ?
S1_4 O3_4 1.446(8) . ?
S1_4 C5_4 1.782(15) . ?
C5_4 F8_4 1.304(11) . ?
C5_4 F6_4 1.325(11) . ?
C5_4 F7_4 1.328(11) . ?
S1_5 O4_5 1.401(12) . ?
S1_5 O2_5 1.447(12) . ?
S1_5 O3_5 1.463(13) . ?
S1_5 C5_5 1.77(2) . ?
C5_5 F6_5 1.289(15) . ?
C5_5 F7_5 1.296(14) . ?
C5_5 F8_5 1.312(15) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O50_2 La01 O73_1 103.1(2) . . ?
O50_2 La01 O50_1 101.9(2) . 2_655 ?
O73_1 La01 O50_1 108.4(2) . 2_655 ?
O50_2 La01 O1_3 67.3(2) . . ?
O73_1 La01 O1_3 65.0(2) . . ?
O50_1 La01 O1_3 65.7(3) 2_655 . ?
O50_2 La01 N40_1 141.8(10) . 2_655 ?
O73_1 La01 N40_1 69.4(12) . 2_655 ?
O50_1 La01 N40_1 116.1(11) 2_655 2_655 ?
O1_3 La01 N40_1 131.3(8) . 2_655 ?
O50_2 La01 N40_2 118.7(2) . . ?
O73_1 La01 N40_2 138.0(2) . . ?
O50_1 La01 N40_2 68.9(3) 2_655 . ?
O1_3 La01 N40_2 134.3(2) . . ?
N40_1 La01 N40_2 74.7(14) 2_655 . ?
O50_2 La01 N63_1 71.8(2) . . ?
O73_1 La01 N63_1 117.4(2) . . ?
O50_1 La01 N63_1 134.0(2) 2_655 . ?
O1_3 La01 N63_1 138.0(2) . . ?
N40_1 La01 N63_1 78.8(3) 2_655 . ?
N40_2 La01 N63_1 74.8(2) . . ?
O50_2 La01 N43_1 156.4(2) . 2_655 ?
O73_1 La01 N43_1 72.5(2) . 2_655 ?
O50_1 La01 N43_1 59.6(2) 2_655 2_655 ?
O1_3 La01 N43_1 90.5(2) . 2_655 ?
N40_1 La01 N43_1 59.6(7) 2_655 2_655 ?
N40_2 La01 N43_1 70.8(2) . 2_655 ?
N63_1 La01 N43_1 131.3(2) . 2_655 ?
O50_2 La01 N43_2 60.1(2) . . ?
O73_1 La01 N43_2 162.1(2) . . ?
O50_1 La01 N43_2 71.9(2) 2_655 . ?
O1_3 La01 N43_2 100.4(2) . . ?
N40_1 La01 N43_2 127.3(11) 2_655 . ?
N40_2 La01 N43_2 59.6(2) . . ?
N63_1 La01 N43_2 65.6(2) . . ?
N43_1 La01 N43_2 120.0(2) 2_655 . ?
O50_2 La01 N66_1 75.7(2) . . ?
O73_1 La01 N66_1 60.0(2) . . ?
O50_1 La01 N66_1 166.4(2) 2_655 . ?
O1_3 La01 N66_1 101.4(2) . . ?
N40_1 La01 N66_1 68.2(13) 2_655 . ?
N40_2 La01 N66_1 124.2(2) . . ?
N63_1 La01 N66_1 58.5(2) . . ?
N43_1 La01 N66_1 118.5(2) 2_655 . ?
N43_2 La01 N66_1 116.63(19) . . ?
O27_1 La02 O27_2 80.9(5) . . ?
O27_1 La02 O73_2 84.4(5) . 2_655 ?
O27_2 La02 O73_2 84.1(5) . 2_655 ?
O27_1 La02 N17_1 122.6(4) . . ?
O27_2 La02 N17_1 152.3(4) . . ?
O73_2 La02 N17_1 84.0(4) 2_655 . ?
O27_1 La02 N17_2 85.3(5) . . ?
O27_2 La02 N17_2 122.1(5) . . ?
O73_2 La02 N17_2 149.7(5) 2_655 . ?
N17_1 La02 N17_2 77.9(4) . . ?
O27_1 La02 N63_2 150.1(19) . 2_655 ?
O27_2 La02 N63_2 85.7(18) . 2_655 ?
O73_2 La02 N63_2 120.7(10) 2_655 2_655 ?
N17_1 La02 N63_2 79(2) . 2_655 ?
N17_2 La02 N63_2 79.4(7) . 2_655 ?
O27_1 La02 N66_2 142.2(4) . 2_655 ?
O27_2 La02 N66_2 80.0(4) . 2_655 ?
O73_2 La02 N66_2 61.4(4) 2_655 2_655 ?
N17_1 La02 N66_2 72.3(3) . 2_655 ?
N17_2 La02 N66_2 132.4(4) . 2_655 ?
N63_2 La02 N66_2 59.3(10) 2_655 2_655 ?
O27_1 La02 N20_2 79.4(4) . . ?
O27_2 La02 N20_2 61.8(5) . . ?
O73_2 La02 N20_2 144.0(4) 2_655 . ?
N17_1 La02 N20_2 131.7(4) . . ?
N17_2 La02 N20_2 60.4(4) . . ?
N63_2 La02 N20_2 70.7(19) 2_655 . ?
N66_2 La02 N20_2 118.4(4) 2_655 . ?
O27_1 La02 N20_1 62.1(4) . . ?
O27_2 La02 N20_1 140.6(4) . . ?
O73_2 La02 N20_1 79.5(4) 2_655 . ?
N17_1 La02 N20_1 60.6(3) . . ?
N17_2 La02 N20_1 70.5(4) . . ?
N63_2 La02 N20_1 133.4(17) 2_655 . ?
N66_2 La02 N20_1 121.0(4) 2_655 . ?
N20_2 La02 N20_1 119.1(3) . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1AB_1 109.5 . . ?
H1A_1 C1_1 H1AB_1 109.5 . . ?
C2_1 C1_1 H1AC_1 109.5 . . ?
H1A_1 C1_1 H1AC_1 109.5 . . ?
H1AB_1 C1_1 H1AC_1 109.5 . . ?
C3_1 C2_1 C1_1 112.7(7) . . ?
C3_1 C2_1 C5_1 107.7(7) . . ?
C1_1 C2_1 C5_1 111.7(8) . . ?
C3_1 C2_1 C4_1 107.4(8) . . ?
C1_1 C2_1 C4_1 111.3(7) . . ?
C5_1 C2_1 C4_1 105.6(7) . . ?
C9_1 C3_1 C37_1 112.4(7) . . ?
C9_1 C3_1 C2_1 105.2(7) . . ?
C37_1 C3_1 C2_1 104.4(7) . . ?
C9_1 C3_1 C6_1 109.9(8) . . ?
C37_1 C3_1 C6_1 107.7(7) . . ?
C2_1 C3_1 C6_1 117.3(8) . . ?
C55_1 C4_1 C14_1 112.7(8) . . ?
C55_1 C4_1 C2_1 104.6(7) . . ?
C14_1 C4_1 C2_1 103.1(7) . . ?
C55_1 C4_1 C7_1 109.4(8) . . ?
C14_1 C4_1 C7_1 109.0(8) . . ?
C2_1 C4_1 C7_1 118.0(8) . . ?
C60_1 C5_1 C32_1 110.4(7) . . ?
C60_1 C5_1 C2_1 105.9(7) . . ?
C32_1 C5_1 C2_1 104.5(7) . . ?
C60_1 C5_1 C8_1 109.3(8) . . ?
C32_1 C5_1 C8_1 108.3(8) . . ?
C2_1 C5_1 C8_1 118.2(8) . . ?
C3_1 C6_1 H6A_1 109.5 . . ?
C3_1 C6_1 H6AB_1 109.5 . . ?
H6A_1 C6_1 H6AB_1 109.5 . . ?
C3_1 C6_1 H6AC_1 109.5 . . ?
H6A_1 C6_1 H6AC_1 109.5 . . ?
H6AB_1 C6_1 H6AC_1 109.5 . . ?
C4_1 C7_1 H7A_1 109.5 . . ?
C4_1 C7_1 H7AB_1 109.5 . . ?
H7A_1 C7_1 H7AB_1 109.5 . . ?
C4_1 C7_1 H7AC_1 109.5 . . ?
H7A_1 C7_1 H7AC_1 109.5 . . ?
H7AB_1 C7_1 H7AC_1 109.5 . . ?
C5_1 C8_1 H8A_1 109.5 . . ?
C5_1 C8_1 H8AB_1 109.5 . . ?
H8A_1 C8_1 H8AB_1 109.5 . . ?
C5_1 C8_1 H8AC_1 109.5 . . ?
H8A_1 C8_1 H8AC_1 109.5 . . ?
H8AB_1 C8_1 H8AC_1 109.5 . . ?
C10_1 C9_1 C14_1 120.0 . . ?
C10_1 C9_1 C3_1 128.3(6) . . ?
C14_1 C9_1 C3_1 111.6(6) . . ?
C11_1 C10_1 C9_1 120.0 . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C10_1 C11_1 C12_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
N15_1 C12_1 C11_1 119.5(7) . . ?
N15_1 C12_1 C13_1 120.2(7) . . ?
C11_1 C12_1 C13_1 120.0 . . ?
C14_1 C13_1 C12_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C13_1 C14_1 C9_1 120.0 . . ?
C13_1 C14_1 C4_1 127.5(6) . . ?
C9_1 C14_1 C4_1 112.5(6) . . ?
C12_1 N15_1 C19_1 133.4(8) . . ?
C12_1 N15_1 N16_1 118.3(8) . . ?
C19_1 N15_1 N16_1 108.0 . . ?
N17_1 N16_1 N15_1 108.0 . . ?
C18_1 N17_1 N16_1 108.0 . . ?
C18_1 N17_1 La02 122.3(5) . . ?
N16_1 N17_1 La02 129.7(5) . . ?
C25_1 C18_1 N17_1 122.0(9) . . ?
C25_1 C18_1 C19_1 129.9(9) . . ?
N17_1 C18_1 C19_1 108.0 . . ?
N15_1 C19_1 C18_1 108.0 . . ?
N15_1 C19_1 H19_1 126.0 . . ?
C18_1 C19_1 H19_1 126.0 . . ?
C21_1 N20_1 C25_1 120.0 . . ?
C21_1 N20_1 La02 116.7(6) . . ?
C25_1 N20_1 La02 122.0(6) . . ?
N20_1 C21_1 C22_1 120.0 . . ?
N20_1 C21_1 C26_1 112.0(12) . . ?
C22_1 C21_1 C26_1 127.6(12) . . ?
C21_1 C22_1 C23_1 120.0 . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C23_1 C22_1 H22_1 120.0 . . ?
C24_1 C23_1 C22_1 120.0 . . ?
C24_1 C23_1 H23_1 120.0 . . ?
C22_1 C23_1 H23_1 120.0 . . ?
C23_1 C24_1 C25_1 120.0 . . ?
C23_1 C24_1 H24_1 120.0 . . ?
C25_1 C24_1 H24_1 120.0 . . ?
C24_1 C25_1 N20_1 120.0 . . ?
C24_1 C25_1 C18_1 128.0(9) . . ?
N20_1 C25_1 C18_1 112.0(9) . . ?
O27_1 C26_1 N28_1 124.4(19) . . ?
O27_1 C26_1 C21_1 120.8(17) . . ?
N28_1 C26_1 C21_1 114(2) . . ?
C26_1 O27_1 La02 128.0(12) . . ?
C26_1 N28_1 C29_1 119(2) . . ?
C26_1 N28_1 H28_1 120.7 . . ?
C29_1 N28_1 H28_1 120.7 . . ?
N28_1 C29_1 C31_1 118(3) . . ?
N28_1 C29_1 C30_1 118(2) . . ?
C31_1 C29_1 C30_1 123(2) . . ?
N28_1 C29_1 H29_1 92.9 . . ?
C31_1 C29_1 H29_1 92.9 . . ?
C30_1 C29_1 H29_1 92.9 . . ?
C29_1 C30_1 H30A_1 109.5 . . ?
C29_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C29_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C29_1 C31_1 H31A_1 109.5 . . ?
C29_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
C29_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
C33_1 C32_1 C37_1 120.0 . . ?
C33_1 C32_1 C5_1 127.8(5) . . ?
C37_1 C32_1 C5_1 112.1(5) . . ?
C32_1 C33_1 C34_1 120.0 . . ?
C32_1 C33_1 H33_1 120.0 . . ?
C34_1 C33_1 H33_1 120.0 . . ?
C35_1 C34_1 C33_1 120.0 . . ?
C35_1 C34_1 H34_1 120.0 . . ?
C33_1 C34_1 H34_1 120.0 . . ?
N38_1 C35_1 C34_1 121.2(5) . . ?
N38_1 C35_1 C36_1 118.6(5) . . ?
C34_1 C35_1 C36_1 120.0 . . ?
C37_1 C36_1 C35_1 120.0 . . ?
C37_1 C36_1 H36_1 120.0 . . ?
C35_1 C36_1 H36_1 120.0 . . ?
C36_1 C37_1 C32_1 120.0 . . ?
C36_1 C37_1 C3_1 128.8(5) . . ?
C32_1 C37_1 C3_1 111.2(5) . . ?
C35_1 N38_1 C42_1 133.5(5) . . ?
C35_1 N38_1 N39_1 118.5(5) . . ?
C42_1 N38_1 N39_1 108.0 . . ?
N40_1 N39_1 N38_1 108.0 . . ?
N39_1 N40_1 C41_1 108.0 . . ?
N39_1 N40_1 La01 127.1(3) . 2_655 ?
C41_1 N40_1 La01 121.9(3) . 2_655 ?
C48_1 C41_1 C42_1 132.9(5) . . ?
C48_1 C41_1 N40_1 119.0(5) . . ?
C42_1 C41_1 N40_1 108.0 . . ?
N38_1 C42_1 C41_1 108.0 . . ?
N38_1 C42_1 H42_1 126.0 . . ?
C41_1 C42_1 H42_1 126.0 . . ?
C44_1 N43_1 C48_1 120.0 . . ?
C44_1 N43_1 La01 117.8(3) . 2_655 ?
C48_1 N43_1 La01 122.1(3) . 2_655 ?
C45_1 C44_1 N43_1 120.0 . . ?
C45_1 C44_1 C49_1 127.9(7) . . ?
N43_1 C44_1 C49_1 112.0(7) . . ?
C44_1 C45_1 C46_1 120.0 . . ?
C44_1 C45_1 H45_1 120.0 . . ?
C46_1 C45_1 H45_1 120.0 . . ?
C45_1 C46_1 C47_1 120.0 . . ?
C45_1 C46_1 H46_1 120.0 . . ?
C47_1 C46_1 H46_1 120.0 . . ?
C48_1 C47_1 C46_1 120.0 . . ?
C48_1 C47_1 H47_1 120.0 . . ?
C46_1 C47_1 H47_1 120.0 . . ?
C41_1 C48_1 C47_1 124.7(6) . . ?
C41_1 C48_1 N43_1 115.1(6) . . ?
C47_1 C48_1 N43_1 120.0 . . ?
O50_1 C49_1 N51_1 123.3(10) . . ?
O50_1 C49_1 C44_1 119.3(10) . . ?
N51_1 C49_1 C44_1 117.5(10) . . ?
C49_1 O50_1 La01 125.3(7) . 2_655 ?
C49_1 N51_1 C52_1 121.9(11) . . ?
C49_1 N51_1 H51_1 119.1 . . ?
C52_1 N51_1 H51_1 119.1 . . ?
N51_1 C52_1 C54_1 109.0(13) . . ?
N51_1 C52_1 C53_1 110.6(13) . . ?
C54_1 C52_1 C53_1 114.6(14) . . ?
N51_1 C52_1 H52_1 107.4 . . ?
C54_1 C52_1 H52_1 107.4 . . ?
C53_1 C52_1 H52_1 107.4 . . ?
C52_1 C53_1 H53A_1 109.5 . . ?
C52_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
C52_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C52_1 C54_1 H54A_1 109.5 . . ?
C52_1 C54_1 H54B_1 109.5 . . ?
H54A_1 C54_1 H54B_1 109.5 . . ?
C52_1 C54_1 H54C_1 109.5 . . ?
H54A_1 C54_1 H54C_1 109.5 . . ?
H54B_1 C54_1 H54C_1 109.5 . . ?
C56_1 C55_1 C60_1 120.0 . . ?
C56_1 C55_1 C4_1 127.7(6) . . ?
C60_1 C55_1 C4_1 112.2(6) . . ?
C55_1 C56_1 C57_1 120.0 . . ?
C55_1 C56_1 H56_1 120.0 . . ?
C57_1 C56_1 H56_1 120.0 . . ?
C58_1 C57_1 C56_1 120.0 . . ?
C58_1 C57_1 H57_1 120.0 . . ?
C56_1 C57_1 H57_1 120.0 . . ?
N61_1 C58_1 C57_1 121.0(5) . . ?
N61_1 C58_1 C59_1 119.0(5) . . ?
C57_1 C58_1 C59_1 120.0 . . ?
C60_1 C59_1 C58_1 120.0 . . ?
C60_1 C59_1 H59_1 120.0 . . ?
C58_1 C59_1 H59_1 120.0 . . ?
C59_1 C60_1 C55_1 120.0 . . ?
C59_1 C60_1 C5_1 128.3(5) . . ?
C55_1 C60_1 C5_1 111.7(5) . . ?
C58_1 N61_1 N62_1 119.5(5) . . ?
C58_1 N61_1 C65_1 132.3(5) . . ?
N62_1 N61_1 C65_1 108.0 . . ?
N63_1 N62_1 N61_1 108.0 . . ?
C64_1 N63_1 N62_1 108.0 . . ?
C64_1 N63_1 La01 122.7(4) . . ?
N62_1 N63_1 La01 127.8(4) . . ?
C71_1 C64_1 C65_1 132.5(6) . . ?
C71_1 C64_1 N63_1 119.3(6) . . ?
C65_1 C64_1 N63_1 108.0 . . ?
C64_1 C65_1 N61_1 108.0 . . ?
C64_1 C65_1 H65_1 126.0 . . ?
N61_1 C65_1 H65_1 126.0 . . ?
C67_1 N66_1 C71_1 120.0 . . ?
C67_1 N66_1 La01 118.5(3) . . ?
C71_1 N66_1 La01 121.4(3) . . ?
C68_1 C67_1 N66_1 120.0 . . ?
C68_1 C67_1 C72_1 128.8(6) . . ?
N66_1 C67_1 C72_1 111.1(6) . . ?
C67_1 C68_1 C69_1 120.0 . . ?
C67_1 C68_1 H68_1 120.0 . . ?
C69_1 C68_1 H68_1 120.0 . . ?
C68_1 C69_1 C70_1 120.0 . . ?
C68_1 C69_1 H69_1 120.0 . . ?
C70_1 C69_1 H69_1 120.0 . . ?
C71_1 C70_1 C69_1 120.0 . . ?
C71_1 C70_1 H70_1 120.0 . . ?
C69_1 C70_1 H70_1 120.0 . . ?
C64_1 C71_1 C70_1 124.4(5) . . ?
C64_1 C71_1 N66_1 115.5(5) . . ?
C70_1 C71_1 N66_1 120.0 . . ?
O73_1 C72_1 N74_1 121.3(9) . . ?
O73_1 C72_1 C67_1 121.7(9) . . ?
N74_1 C72_1 C67_1 116.9(10) . . ?
C72_1 O73_1 La01 128.1(6) . . ?
C72_1 N74_1 C75_1 121.2(9) . . ?
C72_1 N74_1 H74_1 119.4 . . ?
C75_1 N74_1 H74_1 119.4 . . ?
N74_1 C75_1 C76_1 111.3(9) . . ?
N74_1 C75_1 C77_1 109.2(10) . . ?
C76_1 C75_1 C77_1 111.7(9) . . ?
N74_1 C75_1 H75_1 108.2 . . ?
C76_1 C75_1 H75_1 108.2 . . ?
C77_1 C75_1 H75_1 108.2 . . ?
C75_1 C76_1 H76A_1 109.5 . . ?
C75_1 C76_1 H76B_1 109.5 . . ?
H76A_1 C76_1 H76B_1 109.5 . . ?
C75_1 C76_1 H76C_1 109.5 . . ?
H76A_1 C76_1 H76C_1 109.5 . . ?
H76B_1 C76_1 H76C_1 109.5 . . ?
C75_1 C77_1 H77A_1 109.5 . . ?
C75_1 C77_1 H77B_1 109.5 . . ?
H77A_1 C77_1 H77B_1 109.5 . . ?
C75_1 C77_1 H77C_1 109.5 . . ?
H77A_1 C77_1 H77C_1 109.5 . . ?
H77B_1 C77_1 H77C_1 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1AB_2 109.5 . . ?
H1A_2 C1_2 H1AB_2 109.5 . . ?
C2_2 C1_2 H1AC_2 109.5 . . ?
H1A_2 C1_2 H1AC_2 109.5 . . ?
H1AB_2 C1_2 H1AC_2 109.5 . . ?
C5_2 C2_2 C3_2 109.9(11) . . ?
C5_2 C2_2 C4_2 106.9(12) . . ?
C3_2 C2_2 C4_2 105.5(11) . . ?
C5_2 C2_2 C1_2 112.4(13) . . ?
C3_2 C2_2 C1_2 111.5(13) . . ?
C4_2 C2_2 C1_2 110.3(13) . . ?
C9_2 C3_2 C2_2 107.7(11) . . ?
C9_2 C3_2 C37_2 112.0(11) . . ?
C2_2 C3_2 C37_2 103.3(11) . . ?
C9_2 C3_2 C6_2 109.9(12) . . ?
C2_2 C3_2 C6_2 116.6(12) . . ?
C37_2 C3_2 C6_2 107.3(12) . . ?
C55_2 C4_2 C14_2 110.6(12) . . ?
C55_2 C4_2 C2_2 104.6(11) . . ?
C14_2 C4_2 C2_2 104.5(11) . . ?
C55_2 C4_2 C7_2 108.6(14) . . ?
C14_2 C4_2 C7_2 108.3(12) . . ?
C2_2 C4_2 C7_2 120.0(14) . . ?
C60_2 C5_2 C32_2 112.2(12) . . ?
C60_2 C5_2 C2_2 105.0(11) . . ?
C32_2 C5_2 C2_2 103.4(11) . . ?
C60_2 C5_2 C8_2 108.7(13) . . ?
C32_2 C5_2 C8_2 109.1(12) . . ?
C2_2 C5_2 C8_2 118.4(13) . . ?
C3_2 C6_2 H6A_2 109.5 . . ?
C3_2 C6_2 H6AB_2 109.5 . . ?
H6A_2 C6_2 H6AB_2 109.5 . . ?
C3_2 C6_2 H6AC_2 109.5 . . ?
H6A_2 C6_2 H6AC_2 109.5 . . ?
H6AB_2 C6_2 H6AC_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C5_2 C8_2 H8A_2 109.5 . . ?
C5_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C5_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C10_2 C9_2 C14_2 120.0 . . ?
C10_2 C9_2 C3_2 130.7(9) . . ?
C14_2 C9_2 C3_2 109.3(9) . . ?
C11_2 C10_2 C9_2 120.0 . . ?
C11_2 C10_2 H10_2 120.0 . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C12_2 C11_2 C10_2 120.0 . . ?
C12_2 C11_2 H11_2 120.0 . . ?
C10_2 C11_2 H11_2 120.0 . . ?
N15_2 C12_2 C11_2 120.2(10) . . ?
N15_2 C12_2 C13_2 119.7(10) . . ?
C11_2 C12_2 C13_2 120.0 . . ?
C14_2 C13_2 C12_2 120.0 . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C13_2 C14_2 C9_2 120.0 . . ?
C13_2 C14_2 C4_2 127.1(9) . . ?
C9_2 C14_2 C4_2 112.8(9) . . ?
C12_2 N15_2 C19_2 132.6(10) . . ?
C12_2 N15_2 N16_2 119.1(10) . . ?
C19_2 N15_2 N16_2 108.0 . . ?
N17_2 N16_2 N15_2 108.0 . . ?
N16_2 N17_2 C18_2 108.0 . . ?
N16_2 N17_2 La02 130.1(7) . . ?
C18_2 N17_2 La02 121.9(7) . . ?
C25_2 C18_2 C19_2 130.1(11) . . ?
C25_2 C18_2 N17_2 121.8(11) . . ?
C19_2 C18_2 N17_2 108.0 . . ?
N15_2 C19_2 C18_2 108.0 . . ?
N15_2 C19_2 H19_2 126.0 . . ?
C18_2 C19_2 H19_2 126.0 . . ?
C21_2 N20_2 C25_2 120.0 . . ?
C21_2 N20_2 La02 116.2(7) . . ?
C25_2 N20_2 La02 122.5(7) . . ?
N20_2 C21_2 C22_2 120.0 . . ?
N20_2 C21_2 C26_2 112.9(13) . . ?
C22_2 C21_2 C26_2 127.1(13) . . ?
C23_2 C22_2 C21_2 120.0 . . ?
C23_2 C22_2 H22_2 120.0 . . ?
C21_2 C22_2 H22_2 120.0 . . ?
C22_2 C23_2 C24_2 120.0 . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C24_2 C23_2 H23_2 120.0 . . ?
C25_2 C24_2 C23_2 120.0 . . ?
C25_2 C24_2 H24_2 120.0 . . ?
C23_2 C24_2 H24_2 120.0 . . ?
C24_2 C25_2 N20_2 120.0 . . ?
C24_2 C25_2 C18_2 128.0(11) . . ?
N20_2 C25_2 C18_2 112.0(11) . . ?
O27_2 C26_2 N28_2 128.3(19) . . ?
O27_2 C26_2 C21_2 118.3(16) . . ?
N28_2 C26_2 C21_2 113.4(19) . . ?
C26_2 O27_2 La02 128.5(13) . . ?
C26_2 N28_2 C29_2 124(2) . . ?
C26_2 N28_2 H28_2 117.8 . . ?
C29_2 N28_2 H28_2 117.8 . . ?
N28_2 C29_2 C31_2 114(3) . . ?
N28_2 C29_2 C30_2 114(3) . . ?
C31_2 C29_2 C30_2 112.7(16) . . ?
N28_2 C29_2 H29_2 105.3 . . ?
C31_2 C29_2 H29_2 105.2 . . ?
C30_2 C29_2 H29_2 105.3 . . ?
C29_2 C30_2 H30A_2 109.5 . . ?
C29_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
C29_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
C29_2 C31_2 H31A_2 109.5 . . ?
C29_2 C31_2 H31B_2 109.4 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
C29_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
C37_2 C32_2 C33_2 120.9(11) . . ?
C37_2 C32_2 C5_2 112.6(11) . . ?
C33_2 C32_2 C5_2 126.0(12) . . ?
C34_2 C33_2 C32_2 117.2(12) . . ?
C34_2 C33_2 H33_2 121.4 . . ?
C32_2 C33_2 H33_2 121.4 . . ?
C35_2 C34_2 C33_2 120.0(12) . . ?
C35_2 C34_2 H34_2 120.0 . . ?
C33_2 C34_2 H34_2 120.0 . . ?
C36_2 C35_2 N38_2 116.8(11) . . ?
C36_2 C35_2 C34_2 122.6(11) . . ?
N38_2 C35_2 C34_2 120.5(11) . . ?
C35_2 C36_2 C37_2 118.5(12) . . ?
C35_2 C36_2 H36_2 120.7 . . ?
C37_2 C36_2 H36_2 120.7 . . ?
C32_2 C37_2 C36_2 120.4(11) . . ?
C32_2 C37_2 C3_2 110.5(11) . . ?
C36_2 C37_2 C3_2 129.0(12) . . ?
C35_2 N38_2 N39_2 118.2(8) . . ?
C35_2 N38_2 C42_2 133.7(8) . . ?
N39_2 N38_2 C42_2 108.0 . . ?
N38_2 N39_2 N40_2 108.0 . . ?
C41_2 N40_2 N39_2 108.0 . . ?
C41_2 N40_2 La01 121.2(4) . . ?
N39_2 N40_2 La01 129.4(4) . . ?
C48_2 C41_2 N40_2 121.6(6) . . ?
C48_2 C41_2 C42_2 130.4(6) . . ?
N40_2 C41_2 C42_2 108.0 . . ?
N38_2 C42_2 C41_2 108.0 . . ?
N38_2 C42_2 H42_2 126.0 . . ?
C41_2 C42_2 H42_2 126.0 . . ?
C44_2 N43_2 C48_2 120.0 . . ?
C44_2 N43_2 La01 117.3(4) . . ?
C48_2 N43_2 La01 122.7(4) . . ?
C45_2 C44_2 N43_2 120.0 . . ?
C45_2 C44_2 C49_2 127.9(7) . . ?
N43_2 C44_2 C49_2 111.9(7) . . ?
C44_2 C45_2 C46_2 120.0 . . ?
C44_2 C45_2 H45_2 120.0 . . ?
C46_2 C45_2 H45_2 120.0 . . ?
C47_2 C46_2 C45_2 120.0 . . ?
C47_2 C46_2 H46_2 120.0 . . ?
C45_2 C46_2 H46_2 120.0 . . ?
C46_2 C47_2 C48_2 120.0 . . ?
C46_2 C47_2 H47_2 120.0 . . ?
C48_2 C47_2 H47_2 120.0 . . ?
C41_2 C48_2 C47_2 126.3(6) . . ?
C41_2 C48_2 N43_2 113.4(6) . . ?
C47_2 C48_2 N43_2 120.0 . . ?
O50_2 C49_2 N51_2 123.3(10) . . ?
O50_2 C49_2 C44_2 120.5(10) . . ?
N51_2 C49_2 C44_2 116.1(9) . . ?
C49_2 O50_2 La01 130.0(7) . . ?
C49_2 N51_2 C52_2 119.3(9) . . ?
C49_2 N51_2 H51_2 120.4 . . ?
C52_2 N51_2 H51_2 120.4 . . ?
N51_2 C52_2 C54_2 111.6(10) . . ?
N51_2 C52_2 C53_2 107.7(10) . . ?
C54_2 C52_2 C53_2 114.9(11) . . ?
N51_2 C52_2 H52_2 107.5 . . ?
C54_2 C52_2 H52_2 107.5 . . ?
C53_2 C52_2 H52_2 107.5 . . ?
C52_2 C53_2 H53A_2 109.5 . . ?
C52_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
C52_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C52_2 C54_2 H54A_2 109.5 . . ?
C52_2 C54_2 H54B_2 109.5 . . ?
H54A_2 C54_2 H54B_2 109.5 . . ?
C52_2 C54_2 H54C_2 109.5 . . ?
H54A_2 C54_2 H54C_2 109.5 . . ?
H54B_2 C54_2 H54C_2 109.5 . . ?
C56_2 C55_2 C60_2 120.0 . . ?
C56_2 C55_2 C4_2 129.3(10) . . ?
C60_2 C55_2 C4_2 110.6(10) . . ?
C57_2 C56_2 C55_2 120.0 . . ?
C57_2 C56_2 H56_2 120.0 . . ?
C55_2 C56_2 H56_2 120.0 . . ?
C56_2 C57_2 C58_2 120.0 . . ?
C56_2 C57_2 H57_2 120.0 . . ?
C58_2 C57_2 H57_2 120.0 . . ?
N61_2 C58_2 C57_2 120.6(9) . . ?
N61_2 C58_2 C59_2 119.1(10) . . ?
C57_2 C58_2 C59_2 120.0 . . ?
C60_2 C59_2 C58_2 120.0 . . ?
C60_2 C59_2 H59_2 120.0 . . ?
C58_2 C59_2 H59_2 120.0 . . ?
C59_2 C60_2 C55_2 120.0 . . ?
C59_2 C60_2 C5_2 127.2(10) . . ?
C55_2 C60_2 C5_2 112.8(10) . . ?
C58_2 N61_2 C65_2 132.2(9) . . ?
C58_2 N61_2 N62_2 119.8(9) . . ?
C65_2 N61_2 N62_2 108.0 . . ?
N63_2 N62_2 N61_2 108.0 . . ?
N62_2 N63_2 C64_2 108.0 . . ?
N62_2 N63_2 La02 128.6(6) . 2_655 ?
C64_2 N63_2 La02 122.9(6) . 2_655 ?
C71_2 C64_2 C65_2 131.7(10) . . ?
C71_2 C64_2 N63_2 119.7(9) . . ?
C65_2 C64_2 N63_2 108.0 . . ?
N61_2 C65_2 C64_2 108.0 . . ?
N61_2 C65_2 H65_2 126.0 . . ?
C64_2 C65_2 H65_2 126.0 . . ?
C67_2 N66_2 C71_2 120.0 . . ?
C67_2 N66_2 La02 117.0(6) . 2_655 ?
C71_2 N66_2 La02 121.9(6) . 2_655 ?
N66_2 C67_2 C68_2 120.0 . . ?
N66_2 C67_2 C72_2 110.8(11) . . ?
C68_2 C67_2 C72_2 129.1(12) . . ?
C69_2 C68_2 C67_2 120.0 . . ?
C69_2 C68_2 H68_2 120.0 . . ?
C67_2 C68_2 H68_2 120.0 . . ?
C70_2 C69_2 C68_2 120.0 . . ?
C70_2 C69_2 H69_2 120.0 . . ?
C68_2 C69_2 H69_2 120.0 . . ?
C69_2 C70_2 C71_2 120.0 . . ?
C69_2 C70_2 H70_2 120.0 . . ?
C71_2 C70_2 H70_2 120.0 . . ?
C64_2 C71_2 C70_2 123.6(10) . . ?
C64_2 C71_2 N66_2 116.0(10) . . ?
C70_2 C71_2 N66_2 120.0 . . ?
O73_2 C72_2 N74_2 121.7(15) . . ?
O73_2 C72_2 C67_2 122.5(15) . . ?
N74_2 C72_2 C67_2 115.5(15) . . ?
C72_2 O73_2 La02 126.4(11) . 2_655 ?
C72_2 N74_2 C75_2 114.7(14) . . ?
C72_2 N74_2 H74_2 122.6 . . ?
C75_2 N74_2 H74_2 122.6 . . ?
C76_2 C75_2 N74_2 117(2) . . ?
C76_2 C75_2 C77_2 116.8(14) . . ?
N74_2 C75_2 C77_2 113.8(16) . . ?
C75_2 C76_2 H76A_2 109.5 . . ?
C75_2 C76_2 H76B_2 109.5 . . ?
H76A_2 C76_2 H76B_2 109.5 . . ?
C75_2 C76_2 H76C_2 109.5 . . ?
H76A_2 C76_2 H76C_2 109.5 . . ?
H76B_2 C76_2 H76C_2 109.5 . . ?
C75_2 C77_2 H77A_2 109.5 . . ?
C75_2 C77_2 H77B_2 109.5 . . ?
H77A_2 C77_2 H77B_2 109.5 . . ?
C75_2 C77_2 H77C_2 109.5 . . ?
H77A_2 C77_2 H77C_2 109.5 . . ?
H77B_2 C77_2 H77C_2 109.5 . . ?
O4_4 S1_4 O2_4 116.1(5) . . ?
O4_4 S1_4 O3_4 115.1(5) . . ?
O2_4 S1_4 O3_4 114.2(5) . . ?
O4_4 S1_4 C5_4 101.7(6) . . ?
O2_4 S1_4 C5_4 105.0(6) . . ?
O3_4 S1_4 C5_4 102.2(5) . . ?
F8_4 C5_4 F6_4 108.6(11) . . ?
F8_4 C5_4 F7_4 106.9(10) . . ?
F6_4 C5_4 F7_4 105.3(10) . . ?
F8_4 C5_4 S1_4 112.0(9) . . ?
F6_4 C5_4 S1_4 112.6(9) . . ?
F7_4 C5_4 S1_4 111.0(9) . . ?
O4_5 S1_5 O2_5 123.3(14) . . ?
O4_5 S1_5 O3_5 126.2(16) . . ?
O2_5 S1_5 O3_5 96.6(16) . . ?
O4_5 S1_5 C5_5 103.4(12) . . ?
O2_5 S1_5 C5_5 99.8(12) . . ?
O3_5 S1_5 C5_5 103.2(12) . . ?
F6_5 C5_5 F7_5 112(2) . . ?
F6_5 C5_5 F8_5 104(2) . . ?
F7_5 C5_5 F8_5 112(2) . . ?
F6_5 C5_5 S1_5 110.0(19) . . ?
F7_5 C5_5 S1_5 110.7(16) . . ?
F8_5 C5_5 S1_5 108.5(19) . . ?
 
_refine_diff_density_max    0.738
_refine_diff_density_min   -1.508
_refine_diff_density_rms    0.086




# start Validation Reply Form
_vrf_THETM01_T-3
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals of this giant supramolecular assembly diffract
very weekly in nature, possibly due to a large amount of amorphous solvents
and highly-disordered counterions existing in the unit cell, which occupy as
much as 52.6% of the unit cell based on PLATON calculation.
;
_vrf_PLAT910_T-3
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).        549 Note  
RESPONSE: The missing FCF reflections below theta(Min) may be caused by the 
high beamstop theta(min) limit set.
;
# end Validation Reply Form

#==END
 
data_S4-4
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C240H182La4 N60 O12 [+ solvent]'
_chemical_formula_sum
 'C240 H182 La4 N60 O12 ' 
_chemical_formula_weight          4654.09

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'La'  'La'  -0.2871   2.4523
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I'  'I'  -0.4742   1.8119
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            12
_space_group_name_H-M_alt         'C 2/m'
_space_group_name_Hall            '-C 2y'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
 
_cell_length_a                    62.910(10)
_cell_length_b                    36.326(6)
_cell_length_c                    36.322(5)
_cell_angle_alpha                 90
_cell_angle_beta                  125.26
_cell_angle_gamma                 90
_cell_volume                      67780(18)
_cell_formula_units_Z             4
_cell_measurement_temperature     273(2)
_cell_measurement_reflns_used     9913
_cell_measurement_theta_min       2.20
_cell_measurement_theta_max       14.22
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     0.456          
_exptl_crystal_F_000              9464
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.41
_exptl_crystal_size_mid           0.32
_exptl_crystal_size_min           0.25
_exptl_absorpt_coefficient_mu     0.272
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       278(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             119381
_diffrn_reflns_av_unetI/netI      0.1273
_diffrn_reflns_av_R_equivalents   0.3270
_diffrn_reflns_limit_h_min        -44
_diffrn_reflns_limit_h_max        45
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          2.060
_diffrn_reflns_theta_max          14.737
_diffrn_reflns_theta_full         14.737
_diffrn_measured_fraction_theta_max   0.988
_diffrn_measured_fraction_theta_full  0.988
_diffrn_reflns_Laue_measured_fraction_max    0.988
_diffrn_reflns_Laue_measured_fraction_full   0.988
_diffrn_reflns_point_group_measured_fraction_max   0.988
_diffrn_reflns_point_group_measured_fraction_full  0.988
_reflns_number_total              13201
_reflns_number_gt                 6363
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          13201
_refine_ls_number_parameters      1613
_refine_ls_number_restraints      5187
_refine_ls_R_factor_all           0.2436
_refine_ls_R_factor_gt            0.1580
_refine_ls_wR_factor_ref          0.4720
_refine_ls_wR_factor_gt           0.3955
_refine_ls_goodness_of_fit_ref    1.568
_refine_ls_restrained_S_all       1.549
_refine_ls_shift/su_max           0.006
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
La1 La 0.85805(8) 0.500000 1.07449(11) 0.1482(16) Uani 1 2 d DS TU P . .
La02 La 0.64186(6) 0.28363(6) 0.64201(8) 0.1516(13) Uani 1 1 d D U . . .
La2 La 0.85803(8) 0.500000 0.64184(11) 0.1491(16) Uani 1 2 d DS TU P . .
C46 C 0.5978(8) 0.500000 0.7582(16) 0.32(3) Uani 1 2 d DS TU P . .
H46A H 0.593211 0.488537 0.730697 0.480 Uiso 0.5 1 calc R U P . .
H46B H 0.591500 0.524890 0.752119 0.480 Uiso 0.5 1 calc R U P . .
H46C H 0.590040 0.486573 0.770409 0.480 Uiso 0.5 1 calc R U P . .
C47 C 0.6266(7) 0.500000 0.7912(12) 0.271(18) Uani 1 2 d DS TU P . .
C48 C 0.6665(5) 0.4658(8) 0.8681(8) 0.235(14) Uani 1 1 d D U . . .
C49 C 0.6494(10) 0.500000 0.8402(13) 0.254(17) Uani 1 2 d DS TU P . .
C50 C 0.6340(10) 0.500000 0.8599(15) 0.32(2) Uani 1 2 d DS TU P . .
H50A H 0.623253 0.521604 0.850158 0.484 Uiso 0.5 1 calc R U P . .
H50B H 0.645694 0.499947 0.892251 0.484 Uiso 1 2 calc R U P . .
H50C H 0.623198 0.478449 0.850054 0.484 Uiso 0.5 1 calc R U P . .
C51 C 0.6686(7) 0.4333(8) 0.8959(11) 0.30(3) Uani 1 1 d D U . . .
H51A H 0.680794 0.438837 0.927320 0.448 Uiso 0.5 1 calc R U P . .
H51B H 0.674364 0.412143 0.888221 0.448 Uiso 0.5 1 calc R U P . .
H51C H 0.651810 0.428393 0.889778 0.448 Uiso 0.5 1 calc R U P . .
C53 C 0.6520(10) 0.500000 0.462(2) 0.277(13) Uani 1 2 d DS TU P . .
C54 C 0.6001(8) 0.500000 0.4372(19) 0.33(3) Uani 1 2 d DS TU P . .
H54A H 0.593233 0.475849 0.435053 0.495 Uiso 0.5 1 calc R U P . .
H54B H 0.596588 0.506771 0.408678 0.495 Uiso 0.5 1 calc R U P . .
H54C H 0.591926 0.517380 0.445330 0.495 Uiso 0.5 1 calc R U P . .
C55 C 0.6309(7) 0.500000 0.4750(13) 0.270(12) Uani 1 2 d DS TU P . .
C56 C 0.6689(6) 0.4659(3) 0.4674(12) 0.285(15) Uani 1 1 d D U . . .
C57 C 0.6330(11) 0.500000 0.413(2) 0.34(2) Uani 1 2 d DS TU P . .
H57A H 0.621287 0.479638 0.404625 0.517 Uiso 0.5 1 calc R U P . .
H57B H 0.641965 0.497746 0.399230 0.517 Uiso 1 2 calc R U P . .
H57C H 0.623348 0.522616 0.404088 0.517 Uiso 0.5 1 calc R U P . .
C60 C 0.7169(6) 0.4616(3) 0.9165(10) 0.26(3) Uani 1 1 d D U . . .
H60 H 0.717041 0.435970 0.916014 0.307 Uiso 1 1 calc R U . . .
C62 C 0.7399(6) 0.4810(3) 0.9397(13) 0.25(3) Uani 1 1 d D U . . .
C100 C 0.6963(7) 0.4809(3) 0.4995(13) 0.285(16) Uani 1 1 d D U . . .
C102 C 0.7197(7) 0.4620(3) 0.5210(11) 0.297(16) Uani 1 1 d D U . . .
H02 H 0.719757 0.436412 0.520865 0.357 Uiso 1 1 calc R U . . .
C103 C 0.7430(7) 0.4810(3) 0.5427(15) 0.321(17) Uani 1 1 d D U . . .
C17 C 0.6623(10) 0.4480(11) 0.4249(15) 0.48(5) Uani 1 1 d D U . . .
H17A H 0.670511 0.424226 0.431769 0.721 Uiso 0.5 1 calc R U P . .
H17B H 0.668512 0.463062 0.411164 0.721 Uiso 0.5 1 calc R U P . .
H17C H 0.643813 0.445119 0.404376 0.721 Uiso 0.5 1 calc R U P . .
C1_5 C 0.8713(6) 0.7352(11) 0.8707(10) 0.322(11) Uani 1 1 d D U . . .
H1A_5 H 0.861188 0.756873 0.855516 0.483 Uiso 1 1 calc R U . . .
H1B_5 H 0.884388 0.732336 0.865148 0.483 Uiso 1 1 calc R U . . .
H1C_5 H 0.879481 0.737649 0.902507 0.483 Uiso 1 1 calc R U . . .
C2_5 C 0.8538(6) 0.7021(11) 0.8533(9) 0.297(7) Uani 1 1 d D U . . .
C3_5 C 0.8315(5) 0.7021(9) 0.7936(9) 0.297(7) Uani 1 1 d D U . . .
C4_5 C 0.8362(5) 0.6998(8) 0.8775(8) 0.298(7) Uani 1 1 d D U . . .
C5_5 C 0.8715(7) 0.6601(7) 0.8699(12) 0.289(7) Uani 1 1 d D U . . .
C6_5 C 0.8314(9) 0.7297(11) 0.7628(13) 0.308(11) Uani 1 1 d D U . . .
H6A_5 H 0.836461 0.753381 0.777300 0.462 Uiso 1 1 calc R U . . .
H6B_5 H 0.814237 0.731343 0.735355 0.462 Uiso 1 1 calc R U . . .
H6C_5 H 0.843461 0.722242 0.756103 0.462 Uiso 1 1 calc R U . . .
C7_5 C 0.8346(10) 0.7278(11) 0.9061(16) 0.312(11) Uani 1 1 d D U . . .
H7A_5 H 0.816761 0.731421 0.895107 0.467 Uiso 1 1 calc R U . . .
H7B_5 H 0.841877 0.750603 0.904953 0.467 Uiso 1 1 calc R U . . .
H7C_5 H 0.844268 0.719186 0.936738 0.467 Uiso 1 1 calc R U . . .
C8_5 C 0.9005(7) 0.6567(11) 0.9028(15) 0.297(11) Uani 1 1 d D U . . .
H8A_5 H 0.904401 0.643438 0.928991 0.445 Uiso 1 1 calc R U . . .
H8B_5 H 0.908073 0.680756 0.911618 0.445 Uiso 1 1 calc R U . . .
H8C_5 H 0.907419 0.643582 0.889060 0.445 Uiso 1 1 calc R U . . .
C9_5 C 0.8400(6) 0.6661(9) 0.7872(13) 0.286(7) Uani 1 1 d D U . . .
C10_5 C 0.8591(6) 0.6462(9) 0.8237(13) 0.282(7) Uani 1 1 d D U . . .
C11_5 C 0.8672(10) 0.6115(12) 0.8175(17) 0.286(9) Uani 1 1 d D U . . .
H11_5 H 0.880085 0.597614 0.841814 0.343 Uiso 1 1 calc R U . . .
C12_5 C 0.8550(10) 0.5999(16) 0.774(2) 0.288(9) Uani 1 1 d . U . . .
C13_5 C 0.8367(10) 0.6206(13) 0.740(2) 0.292(9) Uani 1 1 d D U . . .
C14_5 C 0.8274(10) 0.6533(13) 0.7420(18) 0.292(9) Uani 1 1 d D U . . .
H14_5 H 0.814123 0.666117 0.716888 0.350 Uiso 1 1 calc R U . . .
C15_5 C 0.8614(6) 0.6439(10) 0.8938(9) 0.283(7) Uani 1 1 d D U . . .
C16_5 C 0.8686(9) 0.6105(12) 0.9124(11) 0.281(8) Uani 1 1 d D U . . .
H16_5 H 0.879977 0.596540 0.909484 0.337 Uiso 1 1 calc R U . . .
C17_5 C 0.8601(10) 0.5977(16) 0.9340(16) 0.279(9) Uani 1 1 d . U . . .
C18_5 C 0.8426(10) 0.6133(17) 0.9392(16) 0.280(9) Uani 1 1 d . U . . .
C19_5 C 0.8325(10) 0.6506(13) 0.9194(13) 0.283(7) Uani 1 1 d D U . . .
H19_5 H 0.820808 0.664092 0.921790 0.340 Uiso 1 1 calc R U . . .
C20_5 C 0.8437(8) 0.6628(10) 0.8962(12) 0.287(7) Uani 1 1 d D U . . .
C21_5 C 0.8082(4) 0.7008(5) 0.7936(7) 0.300(7) Uani 1 1 d DG U . . .
C22_5 C 0.8108(4) 0.6999(5) 0.8343(6) 0.299(7) Uani 1 1 d DG U . . .
C23_5 C 0.7888(5) 0.6988(7) 0.8346(7) 0.308(7) Uani 1 1 d DG U . . .
H23_5 H 0.790605 0.698167 0.861808 0.370 Uiso 1 1 calc R U . . .
C24_5 C 0.7642(4) 0.6986(7) 0.7941(9) 0.315(8) Uani 1 1 d DG U . . .
H24_5 H 0.749477 0.697902 0.794301 0.378 Uiso 1 1 calc R U . . .
C25_5 C 0.7615(4) 0.6995(6) 0.7534(7) 0.323(8) Uani 1 1 d DG U . . .
C26_5 C 0.7835(4) 0.7006(6) 0.7531(6) 0.311(8) Uani 1 1 d DG U . . .
H26_5 H 0.781772 0.701229 0.725882 0.373 Uiso 1 1 calc R U . . .
N44_5 N 0.7337(4) 0.7001(8) 0.7105(7) 0.349(8) Uani 1 1 d DG U . . .
N45_5 N 0.7128(5) 0.6982(10) 0.7151(8) 0.352(8) Uani 1 1 d DG U . . .
N46_5 N 0.6893(4) 0.7053(10) 0.6722(9) 0.365(8) Uani 1 1 d DG U . . .
C47_5 C 0.6958(4) 0.7115(10) 0.6412(7) 0.371(8) Uani 1 1 d DG U . . .
C48_5 C 0.7232(4) 0.7083(10) 0.6648(8) 0.361(8) Uani 1 1 d DG U . . .
H48_5 H 0.732600 0.711143 0.652557 0.433 Uiso 1 1 calc R U . . .
N49_5 N 0.6489(4) 0.7291(8) 0.5824(7) 0.390(9) Uani 1 1 d DG U . . .
C50_5 C 0.6732(4) 0.7217(6) 0.5917(7) 0.383(9) Uani 1 1 d DG U . . .
C51_5 C 0.6767(5) 0.7229(9) 0.5573(9) 0.389(9) Uani 1 1 d DG U . . .
H51_5 H 0.693017 0.717881 0.563565 0.467 Uiso 1 1 calc R U . . .
C52_5 C 0.6559(6) 0.7315(10) 0.5136(8) 0.390(9) Uani 1 1 d DG U . . .
H52_5 H 0.658314 0.732285 0.490616 0.468 Uiso 1 1 calc R U . . .
C53_5 C 0.6316(5) 0.7389(9) 0.5043(7) 0.392(9) Uani 1 1 d DG U . . .
H53_5 H 0.617707 0.744711 0.475059 0.470 Uiso 1 1 calc R U . . .
C54_5 C 0.6281(4) 0.7378(9) 0.5387(8) 0.392(9) Uani 1 1 d DG U . . .
C55_5 C 0.6021(5) 0.7379(7) 0.5313(9) 0.394(9) Uani 1 1 d D U . . .
O56_5 O 0.6042(5) 0.7344(10) 0.5646(10) 0.391(10) Uani 1 1 d D U . . .
N57_5 N 0.5815(5) 0.7450(11) 0.4878(9) 0.405(11) Uani 1 1 d D U . . .
H57_5 H 0.579744 0.732697 0.465959 0.486 Uiso 1 1 calc R U . . .
C58_5 C 0.5636(6) 0.7719(12) 0.4791(11) 0.412(12) Uani 1 1 d D U . . .
H58_5 H 0.554068 0.780621 0.447894 0.495 Uiso 1 1 calc R U . . .
C59_5 C 0.5751(11) 0.8047(11) 0.513(2) 0.440(18) Uani 1 1 d D U . . .
H59A_5 H 0.573670 0.799540 0.537501 0.661 Uiso 1 1 calc R U . . .
H59B_5 H 0.565669 0.826771 0.497989 0.661 Uiso 1 1 calc R U . . .
H59C_5 H 0.593112 0.807905 0.524739 0.661 Uiso 1 1 calc R U . . .
C60_5 C 0.5457(7) 0.7497(15) 0.4873(19) 0.432(14) Uani 1 1 d D U . . .
H60A_5 H 0.555152 0.729293 0.506838 0.648 Uiso 1 1 calc R U . . .
H60B_5 H 0.530899 0.740749 0.459032 0.648 Uiso 1 1 calc R U . . .
H60C_5 H 0.539804 0.765337 0.501094 0.648 Uiso 1 1 calc R U . . .
C1 C 0.6377(4) 0.4667(4) 0.7855(8) 0.246(15) Uani 1 1 d DG U . . .
C2 C 0.6579(4) 0.4492(5) 0.8242(7) 0.235(14) Uani 1 1 d DG U . . .
C3 C 0.6691(4) 0.4176(6) 0.8208(8) 0.249(14) Uani 1 1 d DG U . . .
H3 H 0.682547 0.405878 0.846764 0.298 Uiso 1 1 calc R U . . .
C4 C 0.6601(5) 0.4034(6) 0.7786(9) 0.248(13) Uani 1 1 d DG U . . .
C5 C 0.6400(5) 0.4209(7) 0.7399(8) 0.244(15) Uani 1 1 d G U . . .
H5 H 0.634000 0.411488 0.711663 0.293 Uiso 1 1 calc R U . . .
C6 C 0.6288(5) 0.4526(6) 0.7433(7) 0.27(2) Uani 1 1 d DG U . . .
H6 H 0.615322 0.464283 0.717362 0.327 Uiso 1 1 calc R U . . .
C10 C 0.6936(6) 0.4804(5) 0.8942(8) 0.27(3) Uani 1 1 d D U . . .
C1_2 C 0.6456(5) 0.4136(6) 0.5443(8) 0.268(9) Uani 1 1 d G U . . .
C2_2 C 0.6642(5) 0.3972(6) 0.5402(8) 0.271(9) Uani 1 1 d DG U . . .
H2_2 H 0.671548 0.374853 0.554322 0.325 Uiso 1 1 calc R U . . .
C3_2 C 0.6716(4) 0.4143(5) 0.5152(8) 0.267(9) Uani 1 1 d DG U . . .
H3_2 H 0.684035 0.403397 0.512466 0.321 Uiso 1 1 calc R U . . .
C4_2 C 0.6606(4) 0.4478(4) 0.4941(8) 0.264(9) Uani 1 1 d DG U . . .
C5_2 C 0.6420(4) 0.4642(4) 0.4982(8) 0.264(9) Uani 1 1 d DG U . . .
C6_2 C 0.6346(5) 0.4471(5) 0.5233(9) 0.263(9) Uani 1 1 d DG U . . .
H6_2 H 0.622168 0.458035 0.525959 0.316 Uiso 1 1 calc R U . . .
N44_1 N 0.7658(6) 0.4611(15) 0.5718(11) 0.390(13) Uani 0.5 1 d DG U P . .
N45_1 N 0.7795(8) 0.4959(12) 0.5768(14) 0.384(14) Uani 0.5 1 d DG U P . .
N46_1 N 0.8046(7) 0.4838(10) 0.5888(11) 0.390(13) Uani 0.5 1 d DG U P . .
C47_1 C 0.8063(6) 0.4448(10) 0.5910(8) 0.396(13) Uani 1 1 d DG U . . .
C48_1 C 0.7824(7) 0.4307(12) 0.5805(10) 0.397(13) Uani 1 1 d DG U . . .
H48_1 H 0.778203 0.406014 0.579473 0.477 Uiso 1 1 calc R U . . .
N49_1 N 0.8505(7) 0.4392(6) 0.6100(11) 0.401(13) Uani 0.5 1 d DG U P . .
C50_1 C 0.8291(7) 0.4189(8) 0.6001(11) 0.399(12) Uani 1 1 d DG U . . .
C51_1 C 0.8305(8) 0.3808(8) 0.6035(16) 0.399(13) Uani 0.5 1 d DG U P . .
C52_1 C 0.8535(10) 0.3629(6) 0.6170(19) 0.398(14) Uani 0.5 1 d DG U P . .
H52_1 H 0.854479 0.337334 0.619316 0.478 Uiso 0.5 1 calc R U P . .
C53_1 C 0.8750(8) 0.3831(8) 0.6270(17) 0.403(14) Uani 0.5 1 d DG U P . .
H53_1 H 0.890323 0.371122 0.635969 0.483 Uiso 0.5 1 calc R U P . .
C54_1 C 0.8735(7) 0.4213(8) 0.6235(13) 0.407(13) Uani 0.5 1 d DG U P . .
C55_1 C 0.8960(7) 0.4482(10) 0.6344(18) 0.417(14) Uani 0.5 1 d D U P . .
O56_1 O 0.8850(8) 0.4748(9) 0.6272(17) 0.422(14) Uani 0.5 1 d D U P . .
N57_1 N 0.9203(8) 0.4456(8) 0.6438(19) 0.420(14) Uani 0.5 1 d D U P . .
C58_1 C 0.9349(8) 0.4739(6) 0.645(2) 0.424(14) Uani 0.5 1 d D U P . .
C59_1 C 0.9241(18) 0.500000 0.603(2) 0.428(15) Uani 1 2 d DS TU P . .
C60_1 C 0.9427(11) 0.500000 0.6846(19) 0.425(15) Uani 1 2 d DS TU P . .
N44_7 N 0.6618(4) 0.3749(5) 0.7549(7) 0.295(8) Uani 1 1 d DG U . . .
N45_7 N 0.6475(5) 0.3707(5) 0.7074(7) 0.277(8) Uani 1 1 d DG U . . .
N46_7 N 0.6507(4) 0.3338(6) 0.6984(7) 0.288(6) Uani 1 1 d DG U . . .
C47_7 C 0.6670(4) 0.3153(4) 0.7402(9) 0.303(7) Uani 1 1 d DG U . . .
C48_7 C 0.6738(4) 0.3407(6) 0.7752(7) 0.308(8) Uani 1 1 d DG U . . .
H48_7 H 0.684373 0.335788 0.805952 0.369 Uiso 1 1 calc R U . . .
N49_7 N 0.6683(5) 0.2538(6) 0.7160(6) 0.277(6) Uani 1 1 d DG U . . .
C50_7 C 0.6764(5) 0.2751(5) 0.7537(8) 0.292(7) Uani 1 1 d DG U . . .
C51_7 C 0.6929(6) 0.2602(7) 0.7966(6) 0.304(9) Uani 1 1 d DG U . . .
H51_7 H 0.698256 0.274505 0.821845 0.365 Uiso 1 1 calc R U . . .
C52_7 C 0.7012(5) 0.2240(8) 0.8018(6) 0.315(9) Uani 1 1 d DG U . . .
H52_7 H 0.712261 0.214020 0.830545 0.377 Uiso 1 1 calc R U . . .
C53_7 C 0.6932(5) 0.2026(5) 0.7641(9) 0.311(9) Uani 1 1 d DG U . . .
H53_7 H 0.698791 0.178401 0.767603 0.373 Uiso 1 1 calc R U . . .
C54_7 C 0.6767(5) 0.2175(6) 0.7212(7) 0.304(7) Uani 1 1 d DG U . . .
C55_7 C 0.6681(7) 0.1980(8) 0.6767(8) 0.303(7) Uani 1 1 d D U . . .
O56_7 O 0.6545(6) 0.2193(6) 0.6518(8) 0.270(7) Uani 1 1 d D U . . .
N57_7 N 0.6738(7) 0.1617(7) 0.6751(10) 0.326(9) Uani 1 1 d D U . . .
H57_7 H 0.685520 0.150152 0.699130 0.391 Uiso 1 1 calc R U . . .
C58_7 C 0.6605(7) 0.1447(9) 0.6345(12) 0.344(11) Uani 1 1 d D U . . .
C59_7 C 0.6362(8) 0.1220(14) 0.6254(17) 0.388(15) Uani 1 1 d D U . . .
H59A_7 H 0.641690 0.106672 0.650994 0.582 Uiso 1 1 calc R U . . .
H59B_7 H 0.629351 0.106797 0.599183 0.582 Uiso 1 1 calc R U . . .
H59C_7 H 0.623011 0.138689 0.620505 0.582 Uiso 1 1 calc R U . . .
C60_7 C 0.6785(9) 0.1158(13) 0.6331(17) 0.376(15) Uani 1 1 d D U . . .
H60A_7 H 0.674397 0.114946 0.603253 0.564 Uiso 1 1 calc R U . . .
H60B_7 H 0.675686 0.091964 0.641027 0.564 Uiso 1 1 calc R U . . .
H60C_7 H 0.696340 0.122825 0.654132 0.564 Uiso 1 1 calc R U . . .
N44_8 N 0.7666(6) 0.473(2) 0.9609(11) 0.363(17) Uani 0.5 1 d DG U P . .
N45_8 N 0.7835(8) 0.5035(17) 0.9822(13) 0.361(17) Uani 0.5 1 d DG U P . .
N46_8 N 0.8083(7) 0.4901(15) 1.0177(11) 0.369(17) Uani 0.5 1 d DG U P . .
C47_8 C 0.8068(6) 0.4511(15) 1.0183(10) 0.373(17) Uani 0.5 1 d DG U P . .
C48_8 C 0.7811(7) 0.4405(17) 0.9832(13) 0.369(17) Uani 0.5 1 d DG U P . .
H48_8 H 0.774788 0.416471 0.976125 0.442 Uiso 0.5 1 calc R U P . .
N49_8 N 0.8521(7) 0.4393(11) 1.0824(12) 0.389(17) Uani 0.5 1 d DG U P . .
C50_8 C 0.8283(7) 0.4227(13) 1.0507(13) 0.382(17) Uani 0.5 1 d DG U P . .
C51_8 C 0.8260(9) 0.3846(13) 1.0497(17) 0.390(18) Uani 0.5 1 d DG U P . .
C52_8 C 0.8474(11) 0.3631(11) 1.080(2) 0.396(18) Uani 0.5 1 d DG U P . .
H52_8 H 0.845887 0.337638 1.079778 0.475 Uiso 0.5 1 calc R U P . .
C53_8 C 0.8712(9) 0.3797(11) 1.1121(17) 0.398(18) Uani 0.5 1 d DG U P . .
H53_8 H 0.885474 0.365370 1.132620 0.478 Uiso 0.5 1 calc R U P . .
C54_8 C 0.8735(7) 0.4178(12) 1.1131(13) 0.398(17) Uani 0.5 1 d DG U P . .
C55_8 C 0.8983(7) 0.4405(12) 1.1464(16) 0.408(18) Uani 0.5 1 d D U P . .
O56_8 O 0.8907(7) 0.4690(12) 1.1338(13) 0.406(19) Uani 0.5 1 d D U P . .
N57_8 N 0.9233(7) 0.4318(9) 1.1809(16) 0.422(18) Uani 0.5 1 d D U P . .
C58_8 C 0.9414(9) 0.4574(6) 1.2070(17) 0.432(19) Uani 0.5 1 d D U P . .
C59_8 C 0.9401(16) 0.500000 1.199(3) 0.43(2) Uani 1 2 d DS TU P . .
C60_8 C 0.9667(9) 0.4420(15) 1.214(2) 0.46(2) Uani 1 1 d D U . . .
H60A_8 H 0.978782 0.435121 1.245343 0.683 Uiso 0.5 1 calc R U P . .
H60B_8 H 0.974374 0.460625 1.206682 0.683 Uiso 0.5 1 calc R U P . .
H60C_8 H 0.962489 0.420882 1.195452 0.683 Uiso 0.5 1 calc R U P . .
N44_9 N 0.6422(5) 0.3990(6) 0.5710(7) 0.297(7) Uani 1 1 d DG U . . .
N45_9 N 0.6557(4) 0.3650(7) 0.5868(8) 0.282(7) Uani 1 1 d DG U . . .
N46_9 N 0.6434(5) 0.3431(6) 0.6019(7) 0.277(6) Uani 1 1 d DG U . . .
C47_9 C 0.6223(4) 0.3636(7) 0.5954(6) 0.296(6) Uani 1 1 d DG U . . .
C48_9 C 0.6215(5) 0.3981(6) 0.5763(8) 0.303(7) Uani 1 1 d DG U . . .
H48_9 H 0.609563 0.416908 0.568594 0.364 Uiso 1 1 calc R U . . .
N49_9 N 0.6039(4) 0.3199(6) 0.6207(8) 0.273(5) Uani 1 1 d DG U . . .
C50_9 C 0.6005(4) 0.3547(7) 0.6021(9) 0.294(6) Uani 1 1 d DG U . . .
C51_9 C 0.5810(5) 0.3777(6) 0.5957(10) 0.303(7) Uani 1 1 d DG U . . .
H51_9 H 0.578699 0.400916 0.583200 0.363 Uiso 1 1 calc R U . . .
C52_9 C 0.5649(5) 0.3659(7) 0.6080(10) 0.310(8) Uani 1 1 d DG U . . .
H52_9 H 0.551826 0.381318 0.603777 0.372 Uiso 1 1 calc R U . . .
C53_9 C 0.5683(5) 0.3312(8) 0.6267(10) 0.297(7) Uani 1 1 d DG U . . .
H53_9 H 0.557523 0.323314 0.634957 0.356 Uiso 1 1 calc R U . . .
C54_9 C 0.5878(5) 0.3082(6) 0.6331(9) 0.298(6) Uani 1 1 d DG U . . .
C55_9 C 0.5954(7) 0.2703(8) 0.6569(13) 0.302(6) Uani 1 1 d D U . . .
O56_9 O 0.6105(6) 0.2615(7) 0.6521(11) 0.291(6) Uani 1 1 d D U . . .
N57_9 N 0.5806(6) 0.2529(8) 0.6683(12) 0.308(7) Uani 1 1 d D U . . .
H57_9 H 0.567480 0.264263 0.664668 0.370 Uiso 1 1 calc R U . . .
C58_9 C 0.5862(7) 0.2185(10) 0.6851(12) 0.332(10) Uani 1 1 d D U . . .
C59_9 C 0.5811(11) 0.2065(13) 0.7212(15) 0.347(13) Uani 1 1 d D U . . .
H59A_9 H 0.565247 0.192500 0.706628 0.520 Uiso 1 1 calc R U . . .
H59B_9 H 0.579577 0.227966 0.734882 0.520 Uiso 1 1 calc R U . . .
H59C_9 H 0.595328 0.191618 0.743919 0.520 Uiso 1 1 calc R U . . .
C60_9 C 0.5676(11) 0.1958(12) 0.6409(15) 0.384(15) Uani 1 1 d D U . . .
H60A_9 H 0.554756 0.211845 0.617613 0.575 Uiso 1 1 calc R U . . .
H60B_9 H 0.559175 0.176934 0.646622 0.575 Uiso 1 1 calc R U . . .
H60C_9 H 0.577580 0.184635 0.631468 0.575 Uiso 1 1 calc R U . . .
N44_10 N 0.8613(8) 0.5688(9) 0.7666(13) 0.224(12) Uani 0.5 1 d DG U P . .
N45_10 N 0.8476(7) 0.5670(9) 0.7190(12) 0.223(12) Uani 0.5 1 d DG U P . .
N46_10 N 0.8596(6) 0.5397(9) 0.7089(10) 0.219(12) Uani 0.5 1 d DG U P . .
C47_10 C 0.8807(5) 0.5245(7) 0.7502(11) 0.216(11) Uani 0.5 1 d DG U P . .
C48_10 C 0.8817(7) 0.5425(9) 0.7859(10) 0.218(11) Uani 0.5 1 d DG U P . .
H48_10 H 0.893649 0.537916 0.816480 0.262 Uiso 0.5 1 calc R U P . .
N49_10 N 0.8950(5) 0.4799(8) 0.7175(7) 0.214(10) Uani 0.5 1 d DG U P . .
C50_10 C 0.8997(6) 0.4934(8) 0.7574(8) 0.217(10) Uani 0.5 1 d DG U P . .
C51_10 C 0.9203(7) 0.4795(10) 0.7986(7) 0.224(11) Uani 0.5 1 d DG U P . .
C52_10 C 0.9361(6) 0.4521(11) 0.7999(8) 0.224(12) Uani 0.5 1 d DG U P . .
H52_10 H 0.949858 0.442834 0.827514 0.269 Uiso 0.5 1 calc R U P . .
C53_10 C 0.9314(6) 0.4386(9) 0.7601(10) 0.220(11) Uani 0.5 1 d DG U P . .
H53_10 H 0.942021 0.420214 0.760983 0.263 Uiso 0.5 1 calc R U P . .
C54_10 C 0.9109(6) 0.4524(8) 0.7189(8) 0.213(10) Uani 0.5 1 d DG U P . .
C55_10 C 0.9036(8) 0.4388(10) 0.6723(9) 0.204(10) Uani 0.5 1 d D U P . .
O56_10 O 0.8877(6) 0.4588(9) 0.6508(9) 0.189(11) Uani 0.5 1 d D U P . .
N57_10 N 0.9185(8) 0.4132(10) 0.6690(12) 0.208(11) Uani 0.5 1 d D U P . .
C58_10 C 0.9103(8) 0.4016(10) 0.6276(14) 0.210(12) Uani 0.5 1 d D U P . .
C59_10 C 0.9212(14) 0.3630(12) 0.626(2) 0.224(16) Uani 0.5 1 d D U P . .
H59A_10 H 0.939108 0.365484 0.636549 0.336 Uiso 0.5 1 calc R U P . .
H59B_10 H 0.911259 0.354467 0.594917 0.336 Uiso 0.5 1 calc R U P . .
H59C_10 H 0.919694 0.345639 0.643878 0.336 Uiso 0.5 1 calc R U P . .
C60_10 C 0.9171(16) 0.4320(14) 0.606(2) 0.211(12) Uani 0.5 1 d D U P . .
N44_11 N 0.8351(9) 0.6022(12) 0.7079(14) 0.275(12) Uani 0.5 1 d DG U P . .
N45_11 N 0.8513(9) 0.5707(13) 0.7203(10) 0.273(13) Uani 0.5 1 d DG U P . .
N46_11 N 0.8480(7) 0.5568(10) 0.6808(10) 0.272(12) Uani 0.5 1 d DG U P . .
C47_11 C 0.8299(6) 0.5796(9) 0.6440(10) 0.270(11) Uani 0.5 1 d DG U P . .
C48_11 C 0.8219(8) 0.6077(10) 0.6608(14) 0.273(12) Uani 0.5 1 d DG U P . .
H48_11 H 0.810031 0.626381 0.643875 0.410 Uiso 0.5 1 calc R U P . .
N49_11 N 0.8300(5) 0.5460(6) 0.5855(8) 0.265(11) Uani 0.5 1 d DG U P . .
C50_11 C 0.8199(6) 0.5766(7) 0.5935(9) 0.268(11) Uani 0.5 1 d DG U P . .
C51_11 C 0.8024(7) 0.5996(8) 0.5580(11) 0.268(12) Uani 0.5 1 d DG U P . .
C52_11 C 0.7949(7) 0.5920(9) 0.5146(10) 0.272(12) Uani 0.5 1 d DG U P . .
H52_11 H 0.783181 0.607334 0.490856 0.326 Uiso 0.5 1 calc R U P . .
C53_11 C 0.8050(7) 0.5614(8) 0.5066(8) 0.271(12) Uani 0.5 1 d DG U P . .
H53_11 H 0.799994 0.556311 0.477492 0.326 Uiso 0.5 1 calc R U P . .
C54_11 C 0.8225(6) 0.5384(6) 0.5420(9) 0.272(10) Uani 0.5 1 d DG U P . .
C55_11 C 0.8331(7) 0.500000 0.5366(10) 0.277(10) Uani 1 2 d DS TU P . .
O56_11 O 0.8499(6) 0.500000 0.5733(8) 0.256(9) Uani 1 2 d DS TU P . .
N57_11 N 0.8353(7) 0.500000 0.5011(11) 0.288(10) Uani 1 2 d DS TU P . .
H57_11 H 0.851131 0.500000 0.509047 0.345 Uiso 1 2 calc R U P . .
C58_11 C 0.8176(9) 0.500000 0.4571(12) 0.304(12) Uani 1 2 d DS TU P . .
C59_11 C 0.8177(14) 0.5313(17) 0.4270(19) 0.326(16) Uani 0.5 1 d D U P . .
H59A_11 H 0.834854 0.541733 0.442421 0.488 Uiso 0.5 1 calc R U P . .
H59B_11 H 0.805536 0.550165 0.421625 0.488 Uiso 0.5 1 calc R U P . .
H59C_11 H 0.812858 0.521078 0.398788 0.488 Uiso 0.5 1 calc R U P . .
C60_11 C 0.7911(9) 0.500000 0.4520(19) 0.325(15) Uani 1 2 d DS TU P . .
H60A_11 H 0.786530 0.475185 0.453734 0.487 Uiso 0.5 1 calc R U P . .
H60B_11 H 0.777796 0.510466 0.423433 0.487 Uiso 0.5 1 calc R U P . .
H60C_11 H 0.792900 0.514349 0.475835 0.487 Uiso 0.5 1 calc R U P . .
N44_12 N 0.8603(9) 0.5712(9) 0.9613(11) 0.215(12) Uani 0.5 1 d DG U P . .
N45_12 N 0.8476(7) 0.5667(10) 0.9830(13) 0.215(12) Uani 0.5 1 d DG U P . .
N46_12 N 0.8609(7) 0.5388(9) 1.0162(11) 0.216(11) Uani 0.5 1 d DG U P . .
C47_12 C 0.8818(6) 0.5261(7) 1.0151(9) 0.214(11) Uani 0.5 1 d DG U P . .
C48_12 C 0.8815(8) 0.5461(10) 0.9811(11) 0.215(11) Uani 0.5 1 d DG U P . .
H48_12 H 0.893058 0.543263 0.973247 0.258 Uiso 0.5 1 calc R U P . .
N49_12 N 0.8991(6) 0.4809(8) 1.0765(11) 0.213(10) Uani 0.5 1 d DG U P . .
C50_12 C 0.9025(7) 0.4961(8) 1.0451(10) 0.214(10) Uani 0.5 1 d DG U P . .
C51_12 C 0.9225(7) 0.4835(10) 1.0425(12) 0.215(11) Uani 0.5 1 d DG U P . .
C52_12 C 0.9390(7) 0.4558(11) 1.0713(14) 0.220(11) Uani 0.5 1 d DG U P . .
H52_12 H 0.952403 0.447367 1.069558 0.264 Uiso 0.5 1 calc R U P . .
C53_12 C 0.9356(7) 0.4407(9) 1.1027(13) 0.220(11) Uani 0.5 1 d DG U P . .
H53_12 H 0.946681 0.422136 1.121953 0.264 Uiso 0.5 1 calc R U P . .
C54_12 C 0.9157(7) 0.4532(9) 1.1053(11) 0.220(10) Uani 0.5 1 d DG U P . .
C55_12 C 0.9080(9) 0.4365(11) 1.1354(13) 0.221(11) Uani 0.5 1 d D U P . .
O56_12 O 0.8919(8) 0.4556(11) 1.1276(12) 0.215(11) Uani 0.5 1 d D U P . .
N57_12 N 0.9225(9) 0.4105(11) 1.1681(13) 0.230(12) Uani 0.5 1 d D U P . .
C58_12 C 0.9153(9) 0.4000(12) 1.1953(13) 0.235(12) Uani 0.5 1 d D U P . .
C59_12 C 0.9245(16) 0.3614(13) 1.219(2) 0.259(17) Uani 0.5 1 d D U P . .
H59A_12 H 0.913967 0.342455 1.197639 0.388 Uiso 0.5 1 calc R U P . .
H59B_12 H 0.922767 0.360610 1.243562 0.388 Uiso 0.5 1 calc R U P . .
H59C_12 H 0.942398 0.357559 1.230285 0.388 Uiso 0.5 1 calc R U P . .
C60_12 C 0.9257(17) 0.4312(15) 1.2312(18) 0.235(13) Uani 0.5 1 d D U P . .
N44_13 N 0.8345(10) 0.6027(14) 0.9633(12) 0.287(12) Uani 0.5 1 d DG U P . .
N45_13 N 0.8511(10) 0.5717(15) 0.9836(15) 0.289(12) Uani 0.5 1 d DG U P . .
N46_13 N 0.8479(8) 0.5574(11) 1.0165(13) 0.291(12) Uani 0.5 1 d DG U P . .
C47_13 C 0.8293(7) 0.5795(10) 1.0165(10) 0.289(11) Uani 0.5 1 d DG U P . .
C48_13 C 0.8210(9) 0.6075(11) 0.9836(12) 0.287(12) Uani 0.5 1 d DG U P . .
H48_13 H 0.808856 0.625784 0.976640 0.344 Uiso 0.5 1 calc R U P . .
N49_13 N 0.8297(7) 0.5455(8) 1.0755(11) 0.290(11) Uani 0.5 1 d DG U P . .
C50_13 C 0.8193(8) 0.5758(9) 1.0469(11) 0.292(11) Uani 0.5 1 d DG U P . .
C51_13 C 0.8015(9) 0.5984(10) 1.0470(14) 0.294(12) Uani 0.5 1 d DG U P . .
C52_13 C 0.7941(9) 0.5907(11) 1.0756(16) 0.296(12) Uani 0.5 1 d DG U P . .
H52_13 H 0.782134 0.605760 1.075583 0.355 Uiso 0.5 1 calc R U P . .
C53_13 C 0.8045(8) 0.5604(10) 1.1041(13) 0.295(11) Uani 0.5 1 d DG U P . .
H53_13 H 0.799541 0.555184 1.123239 0.354 Uiso 0.5 1 calc R U P . .
C54_13 C 0.8223(7) 0.5378(7) 1.1041(11) 0.293(11) Uani 0.5 1 d DG U P . .
C55_13 C 0.8335(8) 0.500000 1.1315(13) 0.280(9) Uani 1 2 d DS TU P . .
O56_13 O 0.8505(7) 0.500000 1.1286(11) 0.271(9) Uani 1 2 d DS TU P . .
N57_13 N 0.8358(8) 0.500000 1.1718(12) 0.282(10) Uani 1 2 d DS TU P . .
H57_13 H 0.851136 0.500000 1.196610 0.339 Uiso 1 2 calc R U P . .
C58_13 C 0.8154(9) 0.500000 1.1742(15) 0.290(11) Uani 1 2 d DS TU P . .
C59_13 C 0.8114(13) 0.5373(13) 1.193(2) 0.306(16) Uani 0.5 1 d D U P . .
H59A_13 H 0.827955 0.548643 1.214003 0.459 Uiso 0.5 1 calc R U P . .
H59B_13 H 0.803255 0.531742 1.208194 0.459 Uiso 0.5 1 calc R U P . .
H59C_13 H 0.800459 0.553805 1.168517 0.459 Uiso 0.5 1 calc R U P . .
C60_13 C 0.7920(9) 0.500000 1.1228(16) 0.328(17) Uani 1 2 d DS TU P . .
H60A_13 H 0.776605 0.508797 1.119367 0.492 Uiso 0.5 1 calc R U P . .
H60B_13 H 0.789157 0.475413 1.111107 0.492 Uiso 0.5 1 calc R U P . .
H60C_13 H 0.796150 0.515790 1.106506 0.492 Uiso 0.5 1 calc R U P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
La1 O56_8 2.24(2) . ?
La1 O56_8 2.24(2) 6_565 ?
La1 O56_13 2.27(3) . ?
La1 N49_8 2.28(4) 6_565 ?
La1 N49_8 2.28(4) . ?
La1 N49_13 2.45(3) . ?
La1 N49_13 2.45(3) 6_565 ?
La1 O56_12 2.47(4) 6_565 ?
La1 O56_12 2.47(4) . ?
La1 N46_8 2.59(5) 6_565 ?
La1 N46_8 2.59(4) . ?
La1 N46_12 2.63(3) . ?
La02 O56_9 2.34(2) . ?
La02 O56_7 2.43(2) . ?
La02 N49_9 2.429(16) . ?
La02 O56_5 2.50(3) 6_565 ?
La02 N49_7 2.450(15) . ?
La02 N49_5 2.49(2) 6_565 ?
La02 N46_7 2.552(18) . ?
La02 N46_5 2.6(4) 6_565 ?
La02 N46_9 2.64(2) . ?
La2 O56_11 2.24(2) . ?
La2 O56_1 2.24(2) . ?
La2 O56_1 2.24(2) 6_565 ?
La2 O56_10 2.26(2) 6_565 ?
La2 O56_10 2.26(2) . ?
La2 N49_11 2.434(17) . ?
La2 N49_11 2.434(17) 6_565 ?
La2 N49_1 2.410(18) . ?
La2 N49_1 2.410(18) 6_565 ?
La2 N49_10 2.474(18) 6_565 ?
La2 N49_10 2.474(18) . ?
La2 N46_11 2.77(6) 6_565 ?
C46 C47 1.487(15) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 H46A 0.9599 6_565 ?
C46 H46B 0.9599 6_565 ?
C46 H46C 0.9600 6_565 ?
C47 C1 1.473(14) 6_565 ?
C47 C1 1.473(14) . ?
C47 C49 1.509(15) . ?
C48 C2 1.483(16) . ?
C48 C10 1.49(2) . ?
C48 C51 1.508(19) . ?
C48 C49 1.572(17) . ?
C49 C50 1.50(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C53 C57 1.47(2) . ?
C53 C56 1.575(13) 6_565 ?
C53 C56 1.575(13) . ?
C53 C55 1.634(19) . ?
C54 C55 1.60(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 H54A 0.9600 6_565 ?
C54 H54B 0.9599 6_565 ?
C54 H54C 0.9599 6_565 ?
C55 C5_2 1.488(18) 6_565 ?
C55 C5_2 1.488(17) . ?
C56 C4_2 1.495(19) . ?
C56 C17 1.50(2) . ?
C56 C100 1.52(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 H57A 0.9601 6_565 ?
C57 H57B 0.9599 6_565 ?
C57 H57C 0.9602 6_565 ?
C60 C62 1.377(16) . ?
C60 C10 1.381(18) . ?
C60 H60 0.9300 . ?
C62 C62 1.380(19) 6_565 ?
C62 N44_8 1.420(19) . ?
C100 C100 1.39(2) 6_565 ?
C100 C102 1.387(17) . ?
C102 C103 1.382(16) . ?
C102 H02 0.9300 . ?
C103 N44_1 1.40(5) . ?
C103 C103 1.382(19) 6_565 ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1_5 C2_5 1.501(14) . ?
C1_5 H1A_5 0.9600 . ?
C1_5 H1B_5 0.9600 . ?
C1_5 H1C_5 0.9600 . ?
C2_5 C4_5 1.772(15) . ?
C2_5 C5_5 1.779(15) . ?
C2_5 C3_5 1.779(15) . ?
C3_5 C21_5 1.471(14) . ?
C3_5 C9_5 1.478(15) . ?
C3_5 C6_5 1.498(14) . ?
C4_5 C22_5 1.454(16) . ?
C4_5 C20_5 1.45(2) . ?
C4_5 C7_5 1.497(14) . ?
C5_5 C15_5 1.47(2) . ?
C5_5 C10_5 1.47(2) . ?
C5_5 C8_5 1.498(14) . ?
C6_5 H6A_5 0.9600 . ?
C6_5 H6B_5 0.9600 . ?
C6_5 H6C_5 0.9600 . ?
C7_5 H7A_5 0.9600 . ?
C7_5 H7B_5 0.9600 . ?
C7_5 H7C_5 0.9600 . ?
C8_5 H8A_5 0.9600 . ?
C8_5 H8B_5 0.9600 . ?
C8_5 H8C_5 0.9600 . ?
C9_5 C10_5 1.37(6) . ?
C9_5 C14_5 1.43(5) . ?
C10_5 C11_5 1.43(4) . ?
C11_5 C12_5 1.36(6) . ?
C11_5 H11_5 0.9300 . ?
C12_5 N44_10 1.27(6) . ?
C12_5 C13_5 1.34(7) . ?
C13_5 N44_11 1.28(6) . ?
C13_5 C14_5 1.35(5) . ?
C14_5 H14_5 0.9300 . ?
C15_5 C16_5 1.34(4) . ?
C15_5 C20_5 1.35(6) . ?
C16_5 C17_5 1.27(6) . ?
C16_5 H16_5 0.9300 . ?
C17_5 C18_5 1.34(7) . ?
C17_5 N44_12 1.38(6) . ?
C18_5 N44_13 1.30(6) . ?
C18_5 C19_5 1.49(6) . ?
C18_5 N44_12 1.79(7) . ?
C19_5 C20_5 1.44(4) . ?
C19_5 H19_5 0.9300 . ?
C21_5 C22_5 1.3900 . ?
C21_5 C26_5 1.3900 . ?
C22_5 C23_5 1.3900 . ?
C23_5 C24_5 1.3900 . ?
C23_5 H23_5 0.9300 . ?
C24_5 C25_5 1.3900 . ?
C24_5 H24_5 0.9300 . ?
C25_5 C26_5 1.3900 . ?
C25_5 N44_5 1.531(15) . ?
C26_5 H26_5 0.9300 . ?
N44_5 N45_5 1.4200 . ?
N44_5 C48_5 1.4200 . ?
N45_5 N46_5 1.4200 . ?
N46_5 C47_5 1.4200 . ?
C47_5 C48_5 1.4200 . ?
C47_5 C50_5 1.559(9) . ?
C48_5 H48_5 0.9300 . ?
N49_5 C50_5 1.3900 . ?
N49_5 C54_5 1.3900 . ?
C50_5 C51_5 1.3900 . ?
C51_5 C52_5 1.3900 . ?
C51_5 H51_5 0.9300 . ?
C52_5 C53_5 1.3900 . ?
C52_5 H52_5 0.9300 . ?
C53_5 C54_5 1.3900 . ?
C53_5 H53_5 0.9300 . ?
C54_5 C55_5 1.496(12) . ?
C55_5 O56_5 1.146(15) . ?
C55_5 N57_5 1.370(15) . ?
N57_5 C58_5 1.386(16) . ?
N57_5 H57_5 0.8600 . ?
C58_5 C60_5 1.548(15) . ?
C58_5 C59_5 1.560(15) . ?
C58_5 H58_5 0.9800 . ?
C59_5 H59A_5 0.9600 . ?
C59_5 H59B_5 0.9600 . ?
C59_5 H59C_5 0.9600 . ?
C60_5 H60A_5 0.9600 . ?
C60_5 H60B_5 0.9600 . ?
C60_5 H60C_5 0.9600 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 N44_7 1.390(16) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C10 C10 1.42(4) 6_565 ?
C1_2 N44_9 1.23(3) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C6_2 H6_2 0.9300 . ?
N44_1 C48_1 1.4200 . ?
N44_1 N45_1 1.4819 . ?
N44_1 N45_1 1.74(8) 6_565 ?
N45_1 N45_1 0.29(9) 6_565 ?
N45_1 N46_1 1.4454 . ?
N45_1 N46_1 1.56(3) 6_565 ?
N46_1 N46_1 1.18(7) 6_565 ?
N46_1 C47_1 1.4200 . ?
C47_1 C50_11 1.12(8) 6_565 ?
C47_1 C48_1 1.4200 . ?
C47_1 C50_1 1.578(14) . ?
C47_1 N49_11 1.65(4) 6_565 ?
C47_1 C47_11 1.84(10) 6_565 ?
C47_1 C51_11 1.93(6) 6_565 ?
C48_1 H48_1 0.9300 . ?
N49_1 N49_11 1.19(5) 6_565 ?
N49_1 C54_1 1.3900 . ?
N49_1 C50_1 1.3900 . ?
N49_1 C50_11 1.75(10) 6_565 ?
C50_1 C50_11 0.51(10) 6_565 ?
C50_1 C51_1 1.3900 . ?
C50_1 N49_11 1.39(3) 6_565 ?
C50_1 C47_11 1.57(9) 6_565 ?
C50_1 C51_11 1.62(11) 6_565 ?
C51_1 C52_1 1.3900 . ?
C51_1 C50_11 1.64(5) 6_565 ?
C51_1 C51_11 1.73(11) 6_565 ?
C51_1 C47_11 2.08(8) 6_565 ?
C52_1 C53_1 1.3900 . ?
C52_1 H52_1 0.9300 . ?
C53_1 C54_1 1.3900 . ?
C53_1 H53_1 0.9300 . ?
C54_1 C55_1 1.572(14) . ?
C54_1 O56_10 1.62(5) . ?
C54_1 C55_10 1.80(5) . ?
C55_1 O56_10 1.06(5) . ?
C55_1 C55_10 1.22(6) . ?
C55_1 O56_1 1.13(2) . ?
C55_1 N57_1 1.37(2) . ?
C55_1 N57_10 1.77(5) . ?
C55_1 C58_10 2.00(5) . ?
O56_1 O56_10 0.96(5) . ?
O56_1 C55_10 1.89(5) . ?
O56_1 C60_1 3.10(5) . ?
N57_1 C60_10 1.36(6) . ?
N57_1 C58_1 1.36(2) . ?
N57_1 N57_10 1.54(5) . ?
N57_1 C58_10 1.69(5) . ?
N57_1 C55_10 1.87(5) . ?
C58_1 C59_1 1.567(15) . ?
C58_1 C60_1 1.548(15) . ?
C58_1 C58_1 1.90(5) 6_565 ?
N44_7 C48_7 1.4200 . ?
N44_7 N45_7 1.4200 . ?
N45_7 N46_7 1.4200 . ?
N46_7 C47_7 1.4200 . ?
C47_7 C48_7 1.4200 . ?
C47_7 C50_7 1.545(13) . ?
C48_7 H48_7 0.9300 . ?
N49_7 C50_7 1.3900 . ?
N49_7 C54_7 1.3900 . ?
C50_7 C51_7 1.3900 . ?
C51_7 C52_7 1.3900 . ?
C51_7 H51_7 0.9300 . ?
C52_7 C53_7 1.3900 . ?
C52_7 H52_7 0.9300 . ?
C53_7 C54_7 1.3900 . ?
C53_7 H53_7 0.9300 . ?
C54_7 C55_7 1.547(12) . ?
C55_7 O56_7 1.12(2) . ?
C55_7 N57_7 1.377(19) . ?
N57_7 C58_7 1.35(2) . ?
N57_7 H57_7 0.8600 . ?
C58_7 C60_7 1.566(19) . ?
C58_7 C59_7 1.590(19) . ?
C59_7 H59A_7 0.9600 . ?
C59_7 H59B_7 0.9600 . ?
C59_7 H59C_7 0.9600 . ?
C60_7 H60A_7 0.9600 . ?
C60_7 H60B_7 0.9600 . ?
C60_7 H60C_7 0.9600 . ?
N44_8 N45_8 1.23(9) 6_565 ?
N44_8 C48_8 1.4200 . ?
N44_8 N45_8 1.4200 . ?
N45_8 N45_8 0.26(13) 6_565 ?
N45_8 N46_8 1.354(19) 6_565 ?
N45_8 N46_8 1.4200 . ?
N46_8 N46_8 0.72(11) 6_565 ?
N46_8 C47_8 1.4200 . ?
C47_8 C50_13 1.31(9) 6_565 ?
C47_8 C48_8 1.4200 . ?
C47_8 C50_8 1.562(14) . ?
C47_8 N49_13 1.72(5) 6_565 ?
C47_8 C47_13 1.83(10) 6_565 ?
C48_8 H48_8 0.9300 . ?
N49_8 C50_8 1.3900 . ?
N49_8 C54_8 1.3900 . ?
N49_8 N49_13 1.39(5) 6_565 ?
N49_8 C50_13 1.77(13) 6_565 ?
C50_8 C50_13 0.51(12) 6_565 ?
C50_8 C47_13 1.28(10) 6_565 ?
C50_8 C51_8 1.3900 . ?
C50_8 N49_13 1.43(5) 6_565 ?
C50_8 C51_13 1.79(13) 6_565 ?
C51_8 C52_8 1.3900 . ?
C51_8 C50_13 1.49(7) 6_565 ?
C51_8 C51_13 1.61(12) 6_565 ?
C51_8 C47_13 1.87(9) 6_565 ?
C52_8 C53_8 1.3900 . ?
C52_8 H52_8 0.9300 . ?
C53_8 C54_8 1.3900 . ?
C53_8 H53_8 0.9300 . ?
C54_8 C55_8 1.551(15) . ?
C54_8 O56_12 1.67(7) . ?
C54_8 C55_12 1.95(6) . ?
C55_8 O56_12 0.78(5) . ?
C55_8 C55_12 0.91(7) . ?
C55_8 O56_8 1.12(2) . ?
C55_8 N57_8 1.36(2) . ?
C55_8 N57_12 1.65(5) . ?
C55_8 C58_12 2.07(5) . ?
O56_8 O56_12 0.56(7) . ?
O56_8 C55_12 1.58(6) . ?
N57_8 N57_12 0.89(6) . ?
N57_8 C58_8 1.35(2) . ?
N57_8 C55_12 1.36(6) . ?
N57_8 C58_12 1.47(6) . ?
N57_8 C60_12 1.74(7) . ?
C58_8 C60_8 1.556(15) . ?
C58_8 C59_8 1.569(15) . ?
C58_8 C60_12 1.91(8) . ?
C60_8 H60A_8 0.9600 . ?
C60_8 H60B_8 0.9600 . ?
C60_8 H60C_8 0.9600 . ?
N44_9 N45_9 1.4200 . ?
N44_9 C48_9 1.4200 . ?
N45_9 N46_9 1.4200 . ?
N46_9 C47_9 1.4200 . ?
C47_9 C48_9 1.4200 . ?
C47_9 C50_9 1.557(13) . ?
C48_9 H48_9 0.9300 . ?
N49_9 C50_9 1.3900 . ?
N49_9 C54_9 1.3900 . ?
C50_9 C51_9 1.3900 . ?
C51_9 C52_9 1.3900 . ?
C51_9 H51_9 0.9300 . ?
C52_9 C53_9 1.3900 . ?
C52_9 H52_9 0.9300 . ?
C53_9 C54_9 1.3900 . ?
C53_9 H53_9 0.9300 . ?
C54_9 C55_9 1.547(12) . ?
C55_9 O56_9 1.11(2) . ?
C55_9 N57_9 1.372(19) . ?
N57_9 C58_9 1.35(2) . ?
N57_9 H57_9 0.8600 . ?
C58_9 C60_9 1.567(19) . ?
C58_9 C59_9 1.581(19) . ?
C59_9 H59A_9 0.9600 . ?
C59_9 H59B_9 0.9600 . ?
C59_9 H59C_9 0.9600 . ?
C60_9 H60A_9 0.9600 . ?
C60_9 H60B_9 0.9600 . ?
C60_9 H60C_9 0.9600 . ?
N44_10 N45_10 1.4200 . ?
N44_10 C48_10 1.4200 . ?
N44_10 N45_11 1.42(4) . ?
N45_10 N46_10 1.4200 . ?
N45_10 N44_11 1.43(6) . ?
N45_10 N46_11 1.45(4) . ?
N46_10 N46_11 1.05(5) . ?
N46_10 N45_11 1.40(5) . ?
N46_10 C47_10 1.4200 . ?
C47_10 C50_10 1.25(4) 6_565 ?
C47_10 C48_10 1.4200 . ?
C47_10 C50_10 1.555(13) . ?
C47_10 C47_10 1.78(5) 6_565 ?
C47_10 N49_10 1.87(3) 6_565 ?
C48_10 H48_10 0.9300 . ?
N49_10 C50_10 1.3900 . ?
N49_10 C54_10 1.3900 . ?
N49_10 N49_10 1.46(6) 6_565 ?
N49_10 C50_10 1.62(3) 6_565 ?
C50_10 C50_10 0.48(6) 6_565 ?
C50_10 C51_10 1.3900 . ?
C50_10 C51_10 1.63(4) 6_565 ?
C51_10 C52_10 1.3900 . ?
C51_10 C51_10 1.49(7) 6_565 ?
C52_10 C53_10 1.3900 . ?
C52_10 H52_10 0.9300 . ?
C53_10 C54_10 1.3900 . ?
C53_10 H53_10 0.9300 . ?
C54_10 C55_10 1.553(15) . ?
C55_10 O56_10 1.11(2) . ?
C55_10 N57_10 1.38(2) . ?
N57_10 C58_10 1.35(2) . ?
C58_10 C60_10 1.551(19) . ?
C58_10 C59_10 1.580(19) . ?
C59_10 H59A_10 0.9600 . ?
C59_10 H59B_10 0.9600 . ?
C59_10 H59C_10 0.9600 . ?
N44_11 C48_11 1.4200 . ?
N44_11 N45_11 1.4200 . ?
N45_11 N46_11 1.4200 . ?
N46_11 C47_11 1.4200 . ?
C47_11 C48_11 1.4200 . ?
C47_11 C50_11 1.565(13) . ?
C48_11 H48_11 0.9300 . ?
N49_11 C50_11 1.3900 . ?
N49_11 C54_11 1.3900 . ?
C50_11 C51_11 1.3900 . ?
C51_11 C52_11 1.3900 . ?
C52_11 C53_11 1.3900 . ?
C52_11 H52_11 0.9300 . ?
C53_11 C54_11 1.3900 . ?
C53_11 H53_11 0.9300 . ?
C54_11 C55_11 1.606(14) . ?
C55_11 O56_11 1.12(2) . ?
C55_11 N57_11 1.38(2) . ?
N57_11 C58_11 1.32(2) . ?
N57_11 H57_11 0.8600 . ?
C58_11 C60_11 1.566(19) . ?
C58_11 C59_11 1.579(18) . ?
C58_11 C59_11 1.579(18) 6_565 ?
C59_11 H59A_11 0.9600 . ?
C59_11 H59B_11 0.9600 . ?
C59_11 H59C_11 0.9600 . ?
C60_11 H60A_11 0.9600 . ?
C60_11 H60B_11 0.9600 . ?
C60_11 H60C_11 0.9600 . ?
C60_11 H60A_11 0.9600 6_565 ?
C60_11 H60B_11 0.9601 6_565 ?
C60_11 H60C_11 0.9598 6_565 ?
N44_12 N45_13 1.24(6) . ?
N44_12 C48_12 1.4200 . ?
N44_12 N45_12 1.4200 . ?
N45_12 N46_13 1.25(5) . ?
N45_12 N46_12 1.4200 . ?
N45_12 N44_13 1.49(6) . ?
N46_12 N46_13 1.06(6) . ?
N46_12 C47_12 1.4200 . ?
N46_12 N45_13 1.54(6) . ?
C47_12 C50_12 1.38(4) 6_565 ?
C47_12 C48_12 1.4200 . ?
C47_12 C50_12 1.561(14) . ?
C47_12 N49_12 1.85(3) 6_565 ?
C47_12 C47_12 1.90(5) 6_565 ?
C48_12 H48_12 0.9300 . ?
N49_12 C50_12 1.3900 . ?
N49_12 C54_12 1.3900 . ?
N49_12 N49_12 1.38(6) 6_565 ?
N49_12 C50_12 1.53(3) 6_565 ?
C50_12 C50_12 0.29(6) 6_565 ?
C50_12 C51_12 1.3900 . ?
C50_12 C51_12 1.51(4) 6_565 ?
C51_12 C51_12 1.20(8) 6_565 ?
C51_12 C52_12 1.3900 . ?
C52_12 C53_12 1.3900 . ?
C52_12 H52_12 0.9300 . ?
C53_12 C54_12 1.3900 . ?
C53_12 H53_12 0.9300 . ?
C54_12 C55_12 1.552(15) . ?
C55_12 O56_12 1.12(2) . ?
C55_12 N57_12 1.37(2) . ?
N57_12 C58_12 1.35(2) . ?
C58_12 C60_12 1.557(19) . ?
C58_12 C59_12 1.571(19) . ?
C59_12 H59A_12 0.9600 . ?
C59_12 H59B_12 0.9600 . ?
C59_12 H59C_12 0.9600 . ?
N44_13 N45_13 1.4200 . ?
N44_13 C48_13 1.4200 . ?
N45_13 N46_13 1.4200 . ?
N46_13 C47_13 1.4200 . ?
C47_13 C48_13 1.4200 . ?
C47_13 C50_13 1.562(14) . ?
C48_13 H48_13 0.9300 . ?
N49_13 C50_13 1.3900 . ?
N49_13 C54_13 1.3900 . ?
C50_13 C51_13 1.3900 . ?
C51_13 C52_13 1.3900 . ?
C52_13 C53_13 1.3900 . ?
C52_13 H52_13 0.9300 . ?
C53_13 C54_13 1.3900 . ?
C53_13 H53_13 0.9300 . ?
C54_13 C55_13 1.600(14) . ?
C55_13 O56_13 1.14(2) . ?
C55_13 N57_13 1.39(2) . ?
N57_13 C58_13 1.34(2) . ?
N57_13 H57_13 0.8600 . ?
C58_13 C60_13 1.574(19) . ?
C58_13 C59_13 1.603(19) 6_565 ?
C58_13 C59_13 1.603(19) . ?
C59_13 H59A_13 0.9600 . ?
C59_13 H59B_13 0.9600 . ?
C59_13 H59C_13 0.9600 . ?
C60_13 H60A_13 0.9600 . ?
C60_13 H60B_13 0.9600 . ?
C60_13 H60C_13 0.9600 . ?
C60_13 H60A_13 0.9598 6_565 ?
C60_13 H60B_13 0.9601 6_565 ?
C60_13 H60C_13 0.9600 6_565 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O56_8 La1 O56_8 60(2) . 6_565 ?
O56_8 La1 O56_13 72.7(17) . . ?
O56_8 La1 O56_13 72.7(17) 6_565 . ?
O56_8 La1 N49_8 119.4(17) . 6_565 ?
O56_8 La1 N49_8 61.3(11) 6_565 6_565 ?
O56_13 La1 N49_8 76.1(10) . 6_565 ?
O56_8 La1 N49_8 61.3(11) . . ?
O56_8 La1 N49_8 119.4(17) 6_565 . ?
O56_13 La1 N49_8 76.1(10) . . ?
N49_8 La1 N49_8 150(2) 6_565 . ?
O56_8 La1 N49_13 126.7(17) . . ?
O56_8 La1 N49_13 85.3(15) 6_565 . ?
O56_13 La1 N49_13 58.0(9) . . ?
N49_8 La1 N49_13 34.0(12) 6_565 . ?
N49_8 La1 N49_13 118.4(12) . . ?
O56_8 La1 N49_13 85.3(16) . 6_565 ?
O56_8 La1 N49_13 126.7(17) 6_565 6_565 ?
O56_13 La1 N49_13 58.0(9) . 6_565 ?
N49_8 La1 N49_13 118.4(12) 6_565 6_565 ?
N49_8 La1 N49_13 34.0(12) . 6_565 ?
N49_13 La1 N49_13 85.0(16) . 6_565 ?
O56_8 La1 O56_12 71.3(14) . 6_565 ?
O56_8 La1 O56_12 12.4(17) 6_565 6_565 ?
O56_13 La1 O56_12 80.9(11) . 6_565 ?
N49_8 La1 O56_12 53.3(14) 6_565 6_565 ?
N49_8 La1 O56_12 131.5(13) . 6_565 ?
N49_13 La1 O56_12 81.6(13) . 6_565 ?
N49_13 La1 O56_12 137.4(11) 6_565 6_565 ?
O56_8 La1 O56_12 12.4(17) . . ?
O56_8 La1 O56_12 71.3(14) 6_565 . ?
O56_13 La1 O56_12 80.9(11) . . ?
N49_8 La1 O56_12 131.5(13) 6_565 . ?
N49_8 La1 O56_12 53.3(14) . . ?
N49_13 La1 O56_12 137.4(11) . . ?
N49_13 La1 O56_12 81.6(13) 6_565 . ?
O56_12 La1 O56_12 81(2) 6_565 . ?
O56_8 La1 N46_8 148.2(17) . 6_565 ?
O56_8 La1 N46_8 135.3(18) 6_565 6_565 ?
O56_13 La1 N46_8 86.0(13) . 6_565 ?
N49_8 La1 N46_8 75.8(13) 6_565 6_565 ?
N49_8 La1 N46_8 91.3(15) . 6_565 ?
N49_13 La1 N46_8 50.4(13) . 6_565 ?
N49_13 La1 N46_8 63.3(14) 6_565 6_565 ?
O56_12 La1 N46_8 129.1(15) 6_565 6_565 ?
O56_12 La1 N46_8 144.2(15) . 6_565 ?
O56_8 La1 N46_8 135.3(18) . . ?
O56_8 La1 N46_8 148.2(16) 6_565 . ?
O56_13 La1 N46_8 86.0(12) . . ?
N49_8 La1 N46_8 91.3(15) 6_565 . ?
N49_8 La1 N46_8 75.8(13) . . ?
N49_13 La1 N46_8 63.3(13) . . ?
N49_13 La1 N46_8 50.4(13) 6_565 . ?
O56_12 La1 N46_8 144.2(15) 6_565 . ?
O56_12 La1 N46_8 129.1(15) . . ?
N46_8 La1 N46_8 16(2) 6_565 . ?
O56_8 La1 N46_12 126.3(16) . . ?
O56_8 La1 N46_12 93.0(16) 6_565 . ?
O56_13 La1 N46_12 147.1(7) . . ?
N49_8 La1 N46_12 71.1(12) 6_565 . ?
N49_8 La1 N46_12 135.3(12) . . ?
N49_13 La1 N46_12 92.2(10) . . ?
N49_13 La1 N46_12 139.6(11) 6_565 . ?
O56_12 La1 N46_12 81.4(11) 6_565 . ?
O56_12 La1 N46_12 123.3(12) . . ?
N46_8 La1 N46_12 84.1(12) 6_565 . ?
N46_8 La1 N46_12 92.6(12) . . ?
O56_9 La02 O56_7 83.1(10) . . ?
O56_9 La02 N49_9 58.4(8) . . ?
O56_7 La02 N49_9 138.3(10) . . ?
O56_9 La02 O56_5 75.5(10) . 6_565 ?
O56_7 La02 O56_5 86.1(10) . 6_565 ?
N49_9 La02 O56_5 70.4(10) . 6_565 ?
O56_9 La02 N49_7 77.1(9) . . ?
O56_7 La02 N49_7 57.0(7) . . ?
N49_9 La02 N49_7 120.7(8) . . ?
O56_5 La02 N49_7 136.1(10) 6_565 . ?
O56_9 La02 N49_5 131.2(10) . 6_565 ?
O56_7 La02 N49_5 75.0(9) . 6_565 ?
N49_9 La02 N49_5 117.3(8) . 6_565 ?
O56_5 La02 N49_5 60.2(7) 6_565 6_565 ?
N49_7 La02 N49_5 121.5(8) . 6_565 ?
O56_9 La02 N46_7 86.2(9) . . ?
O56_7 La02 N46_7 132.0(8) . . ?
N49_9 La02 N46_7 65.6(8) . . ?
O56_5 La02 N46_7 135.6(10) 6_565 . ?
N49_7 La02 N46_7 75.0(7) . . ?
N49_5 La02 N46_7 139.8(8) 6_565 . ?
O56_9 La02 N46_5 150(8) . 6_565 ?
O56_7 La02 N46_5 83.5(10) . 6_565 ?
N49_9 La02 N46_5 138.0(12) . 6_565 ?
O56_5 La02 N46_5 130(8) 6_565 6_565 ?
N49_7 La02 N46_5 73(7) . 6_565 ?
N49_5 La02 N46_5 70(8) 6_565 6_565 ?
N46_7 La02 N46_5 83(6) . 6_565 ?
O56_9 La02 N46_9 132.0(8) . . ?
O56_7 La02 N46_9 139.1(9) . . ?
N49_9 La02 N46_9 73.9(8) . . ?
O56_5 La02 N46_9 84.7(10) 6_565 . ?
N49_7 La02 N46_9 138.5(8) . . ?
N49_5 La02 N46_9 65.8(8) 6_565 . ?
N46_7 La02 N46_9 78.3(7) . . ?
N46_5 La02 N46_9 73(5) 6_565 . ?
O56_11 La2 O56_1 56.9(14) . . ?
O56_11 La2 O56_1 56.9(14) . 6_565 ?
O56_1 La2 O56_1 48.1(19) . 6_565 ?
O56_11 La2 O56_10 78.4(10) . 6_565 ?
O56_1 La2 O56_10 68.3(13) . 6_565 ?
O56_1 La2 O56_10 24.7(14) 6_565 6_565 ?
O56_11 La2 O56_10 78.4(10) . . ?
O56_1 La2 O56_10 24.7(14) . . ?
O56_1 La2 O56_10 68.3(13) 6_565 . ?
O56_10 La2 O56_10 83(2) 6_565 . ?
O56_11 La2 N49_11 58.3(8) . . ?
O56_1 La2 N49_11 111.1(14) . . ?
O56_1 La2 N49_11 78.5(13) 6_565 . ?
O56_10 La2 N49_11 78.7(12) 6_565 . ?
O56_10 La2 N49_11 135.3(10) . . ?
O56_11 La2 N49_11 58.3(8) . 6_565 ?
O56_1 La2 N49_11 78.5(13) . 6_565 ?
O56_1 La2 N49_11 111.1(14) 6_565 6_565 ?
O56_10 La2 N49_11 135.3(10) 6_565 6_565 ?
O56_10 La2 N49_11 78.7(12) . 6_565 ?
N49_11 La2 N49_11 86.7(13) . 6_565 ?
O56_11 La2 N49_1 67.1(8) . . ?
O56_1 La2 N49_1 58.5(9) . . ?
O56_1 La2 N49_1 103.0(15) 6_565 . ?
O56_10 La2 N49_1 126.2(12) 6_565 . ?
O56_10 La2 N49_1 51.7(13) . . ?
N49_11 La2 N49_1 112.3(10) . . ?
N49_11 La2 N49_1 28.5(11) 6_565 . ?
O56_11 La2 N49_1 67.1(8) . 6_565 ?
O56_1 La2 N49_1 103.0(15) . 6_565 ?
O56_1 La2 N49_1 58.5(9) 6_565 6_565 ?
O56_10 La2 N49_1 51.7(13) 6_565 6_565 ?
O56_10 La2 N49_1 126.2(12) . 6_565 ?
N49_11 La2 N49_1 28.5(11) . 6_565 ?
N49_11 La2 N49_1 112.3(10) 6_565 6_565 ?
N49_1 La2 N49_1 132.9(16) . 6_565 ?
O56_11 La2 N49_10 134.5(10) . 6_565 ?
O56_1 La2 N49_10 91.7(14) . 6_565 ?
O56_1 La2 N49_10 77.7(14) 6_565 6_565 ?
O56_10 La2 N49_10 58.4(8) 6_565 6_565 ?
O56_10 La2 N49_10 82.4(11) . 6_565 ?
N49_11 La2 N49_10 119.4(9) . 6_565 ?
N49_11 La2 N49_10 153.8(10) 6_565 6_565 ?
N49_1 La2 N49_10 127.0(11) . 6_565 ?
N49_1 La2 N49_10 93.4(11) 6_565 6_565 ?
O56_11 La2 N49_10 134.5(10) . . ?
O56_1 La2 N49_10 77.7(14) . . ?
O56_1 La2 N49_10 91.7(14) 6_565 . ?
O56_10 La2 N49_10 82.4(11) 6_565 . ?
O56_10 La2 N49_10 58.4(8) . . ?
N49_11 La2 N49_10 153.8(10) . . ?
N49_11 La2 N49_10 119.4(9) 6_565 . ?
N49_1 La2 N49_10 93.4(11) . . ?
N49_1 La2 N49_10 127.0(11) 6_565 . ?
N49_10 La2 N49_10 34.4(14) 6_565 . ?
O56_11 La2 N46_11 126.6(15) . 6_565 ?
O56_1 La2 N46_11 104.0(17) . 6_565 ?
O56_1 La2 N46_11 148.2(19) 6_565 6_565 ?
O56_10 La2 N46_11 146(2) 6_565 6_565 ?
O56_10 La2 N46_11 81.1(17) . 6_565 ?
N49_11 La2 N46_11 132(2) . 6_565 ?
N49_11 La2 N46_11 69.6(18) 6_565 6_565 ?
N49_1 La2 N46_11 61.5(15) . 6_565 ?
N49_1 La2 N46_11 152.6(16) 6_565 6_565 ?
N49_10 La2 N46_11 89.9(19) 6_565 6_565 ?
N49_10 La2 N46_11 64(2) . 6_565 ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5(16) . 6_565 ?
H46A C46 H46A 51.4 . 6_565 ?
H46B C46 H46A 61.1 . 6_565 ?
H46C C46 H46A 140.7 . 6_565 ?
C47 C46 H46B 109.46(10) . 6_565 ?
H46A C46 H46B 61.1 . 6_565 ?
H46B C46 H46B 140.7 . 6_565 ?
H46C C46 H46B 51.4 . 6_565 ?
H46A C46 H46B 109.5 6_565 6_565 ?
C47 C46 H46C 109.5(15) . 6_565 ?
H46A C46 H46C 140.7 . 6_565 ?
H46B C46 H46C 51.4 . 6_565 ?
H46C C46 H46C 61.1 . 6_565 ?
H46A C46 H46C 109.5 6_565 6_565 ?
H46B C46 H46C 109.5 6_565 6_565 ?
C1 C47 C1 110.4(15) 6_565 . ?
C1 C47 C46 110.1(13) 6_565 . ?
C1 C47 C46 110.1(13) . . ?
C1 C47 C49 87.8(19) 6_565 . ?
C1 C47 C49 87.8(18) . . ?
C46 C47 C49 147(4) . . ?
C2 C48 C10 113.8(13) . . ?
C2 C48 C51 103.8(15) . . ?
C10 C48 C51 103.3(14) . . ?
C2 C48 C49 86.5(18) . . ?
C10 C48 C49 104(3) . . ?
C51 C48 C49 144(4) . . ?
C50 C49 C47 97(3) . . ?
C50 C49 C48 95(3) . . ?
C47 C49 C48 126.2(15) . . ?
C50 C49 C48 95(3) . 6_565 ?
C47 C49 C48 126.2(15) . 6_565 ?
C48 C49 C48 104(3) . 6_565 ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C53 C56 99(3) . 6_565 ?
C57 C53 C56 99(3) . . ?
C56 C53 C56 103.9(16) 6_565 . ?
C57 C53 C55 97(3) . . ?
C56 C53 C55 124.9(16) 6_565 . ?
C56 C53 C55 124.9(16) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5(8) . 6_565 ?
H54A C54 H54A 132.1 . 6_565 ?
H54B C54 H54A 82.2 . 6_565 ?
H54C C54 H54A 29.7 . 6_565 ?
C55 C54 H54B 109(3) . 6_565 ?
H54A C54 H54B 82.2 . 6_565 ?
H54B C54 H54B 29.7 . 6_565 ?
H54C C54 H54B 132.1 . 6_565 ?
H54A C54 H54B 109.5 6_565 6_565 ?
C55 C54 H54C 109(2) . 6_565 ?
H54A C54 H54C 29.7 . 6_565 ?
H54B C54 H54C 132.1 . 6_565 ?
H54C C54 H54C 82.2 . 6_565 ?
H54A C54 H54C 109.5 6_565 6_565 ?
H54B C54 H54C 109.5 6_565 6_565 ?
C5_2 C55 C5_2 121.9(14) 6_565 . ?
C5_2 C55 C54 115.3(13) 6_565 . ?
C5_2 C55 C54 115.3(12) . . ?
C5_2 C55 C53 87.8(16) 6_565 . ?
C5_2 C55 C53 87.8(16) . . ?
C54 C55 C53 123(4) . . ?
C4_2 C56 C17 119.3(16) . . ?
C4_2 C56 C100 109(2) . . ?
C17 C56 C100 117.5(19) . . ?
C4_2 C56 C53 87.3(17) . . ?
C17 C56 C53 117(2) . . ?
C100 C56 C53 101(2) . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C57 H57A 109.5(7) . 6_565 ?
H57A C57 H57A 100.8 . 6_565 ?
H57B C57 H57A 117.7 . 6_565 ?
H57C C57 H57A 9.8 . 6_565 ?
C53 C57 H57B 109.5(12) . 6_565 ?
H57A C57 H57B 117.7 . 6_565 ?
H57B C57 H57B 9.8 . 6_565 ?
H57C C57 H57B 100.8 . 6_565 ?
H57A C57 H57B 109.5 6_565 6_565 ?
C53 C57 H57C 109.5(5) . 6_565 ?
H57A C57 H57C 9.8 . 6_565 ?
H57B C57 H57C 100.8 . 6_565 ?
H57C C57 H57C 117.7 . 6_565 ?
H57A C57 H57C 109.5 6_565 6_565 ?
H57B C57 H57C 109.5 6_565 6_565 ?
C62 C60 C10 119.3(12) . . ?
C62 C60 H60 120.3 . . ?
C10 C60 H60 120.3 . . ?
C60 C62 C62 120.9(6) . 6_565 ?
C60 C62 N44_8 136(3) . . ?
C62 C62 N44_8 102(3) 6_565 . ?
C100 C100 C102 119.7(7) 6_565 . ?
C100 C100 C56 111.1(6) 6_565 . ?
C102 C100 C56 128.3(13) . . ?
C103 C102 C100 120.4(10) . . ?
C103 C102 H02 119.8 . . ?
C100 C102 H02 119.8 . . ?
N44_1 C103 C102 118(2) . . ?
N44_1 C103 C103 121(2) . 6_565 ?
C102 C103 C103 119.9(7) . 6_565 ?
C56 C17 H17A 109.5 . . ?
C56 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C56 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C1_5 C2_5 C4_5 110.3(16) . . ?
C1_5 C2_5 C5_5 112.5(16) . . ?
C4_5 C2_5 C5_5 104(2) . . ?
C1_5 C2_5 C3_5 112.5(16) . . ?
C4_5 C2_5 C3_5 109.1(17) . . ?
C5_5 C2_5 C3_5 108(2) . . ?
C21_5 C3_5 C9_5 114.9(12) . . ?
C21_5 C3_5 C6_5 117(3) . . ?
C9_5 C3_5 C6_5 109(3) . . ?
C21_5 C3_5 C2_5 94.8(13) . . ?
C9_5 C3_5 C2_5 95(3) . . ?
C6_5 C3_5 C2_5 125(2) . . ?
C22_5 C4_5 C20_5 111(2) . . ?
C22_5 C4_5 C7_5 106(3) . . ?
C20_5 C4_5 C7_5 116(3) . . ?
C22_5 C4_5 C2_5 94.3(13) . . ?
C20_5 C4_5 C2_5 99(3) . . ?
C7_5 C4_5 C2_5 128(2) . . ?
C15_5 C5_5 C10_5 114.3(14) . . ?
C15_5 C5_5 C8_5 104(3) . . ?
C10_5 C5_5 C8_5 119(3) . . ?
C15_5 C5_5 C2_5 98(3) . . ?
C10_5 C5_5 C2_5 95(3) . . ?
C8_5 C5_5 C2_5 125(2) . . ?
C3_5 C6_5 H6A_5 109.5 . . ?
C3_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C3_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C4_5 C7_5 H7A_5 109.5 . . ?
C4_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C4_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C5_5 C8_5 H8A_5 109.5 . . ?
C5_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C5_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C10_5 C9_5 C14_5 122(3) . . ?
C10_5 C9_5 C3_5 121(2) . . ?
C14_5 C9_5 C3_5 117(4) . . ?
C9_5 C10_5 C11_5 121(3) . . ?
C9_5 C10_5 C5_5 121(2) . . ?
C11_5 C10_5 C5_5 118(4) . . ?
C12_5 C11_5 C10_5 116(6) . . ?
C12_5 C11_5 H11_5 121.8 . . ?
C10_5 C11_5 H11_5 121.8 . . ?
N44_10 C12_5 C13_5 120(6) . . ?
N44_10 C12_5 C11_5 119(5) . . ?
C13_5 C12_5 C11_5 121(7) . . ?
C12_5 C13_5 N44_11 97(5) . . ?
C12_5 C13_5 C14_5 127(7) . . ?
N44_11 C13_5 C14_5 135(6) . . ?
C13_5 C14_5 C9_5 113(6) . . ?
C13_5 C14_5 H14_5 123.6 . . ?
C9_5 C14_5 H14_5 123.6 . . ?
C16_5 C15_5 C20_5 119(4) . . ?
C16_5 C15_5 C5_5 122(4) . . ?
C20_5 C15_5 C5_5 119(2) . . ?
C17_5 C16_5 C15_5 120(6) . . ?
C17_5 C16_5 H16_5 120.0 . . ?
C15_5 C16_5 H16_5 120.0 . . ?
C16_5 C17_5 C18_5 127(7) . . ?
C16_5 C17_5 N44_12 150(7) . . ?
C18_5 C17_5 N44_12 82(5) . . ?
N44_13 C18_5 C17_5 130(7) . . ?
N44_13 C18_5 C19_5 112(6) . . ?
C17_5 C18_5 C19_5 118(6) . . ?
N44_13 C18_5 N44_12 80(5) . . ?
C17_5 C18_5 N44_12 50(4) . . ?
C19_5 C18_5 N44_12 167(5) . . ?
C20_5 C19_5 C18_5 110(5) . . ?
C20_5 C19_5 H19_5 124.8 . . ?
C18_5 C19_5 H19_5 124.8 . . ?
C15_5 C20_5 C19_5 125(3) . . ?
C15_5 C20_5 C4_5 120(2) . . ?
C19_5 C20_5 C4_5 115(4) . . ?
C22_5 C21_5 C26_5 120.0 . . ?
C22_5 C21_5 C3_5 119.7(8) . . ?
C26_5 C21_5 C3_5 120.3(8) . . ?
C21_5 C22_5 C23_5 120.0 . . ?
C21_5 C22_5 C4_5 122.2(8) . . ?
C23_5 C22_5 C4_5 117.8(8) . . ?
C24_5 C23_5 C22_5 120.0 . . ?
C24_5 C23_5 H23_5 120.0 . . ?
C22_5 C23_5 H23_5 120.0 . . ?
C23_5 C24_5 C25_5 120.0 . . ?
C23_5 C24_5 H24_5 120.0 . . ?
C25_5 C24_5 H24_5 120.0 . . ?
C26_5 C25_5 C24_5 120.0 . . ?
C26_5 C25_5 N44_5 123.5(7) . . ?
C24_5 C25_5 N44_5 116.5(7) . . ?
C25_5 C26_5 C21_5 120.0 . . ?
C25_5 C26_5 H26_5 120.0 . . ?
C21_5 C26_5 H26_5 120.0 . . ?
N45_5 N44_5 C48_5 108.0 . . ?
N45_5 N44_5 C25_5 118.3(8) . . ?
C48_5 N44_5 C25_5 132.8(8) . . ?
N44_5 N45_5 N46_5 108.0 . . ?
C47_5 N46_5 N45_5 108.0 . . ?
C47_5 N46_5 La02 115.6(10) . 6_565 ?
N45_5 N46_5 La02 135.9(10) . 6_565 ?
C48_5 C47_5 N46_5 108.0 . . ?
C48_5 C47_5 C50_5 134.2(9) . . ?
N46_5 C47_5 C50_5 117.8(9) . . ?
N44_5 C48_5 C47_5 108.0 . . ?
N44_5 C48_5 H48_5 126.0 . . ?
C47_5 C48_5 H48_5 126.0 . . ?
C50_5 N49_5 C54_5 120.0 . . ?
C50_5 N49_5 La02 118.4(8) . 6_565 ?
C54_5 N49_5 La02 120.8(8) . 6_565 ?
N49_5 C50_5 C51_5 120.0 . . ?
N49_5 C50_5 C47_5 117.9(7) . . ?
C51_5 C50_5 C47_5 122.0(7) . . ?
C50_5 C51_5 C52_5 120.0 . . ?
C50_5 C51_5 H51_5 120.0 . . ?
C52_5 C51_5 H51_5 120.0 . . ?
C53_5 C52_5 C51_5 120.0 . . ?
C53_5 C52_5 H52_5 120.0 . . ?
C51_5 C52_5 H52_5 120.0 . . ?
C54_5 C53_5 C52_5 120.0 . . ?
C54_5 C53_5 H53_5 120.0 . . ?
C52_5 C53_5 H53_5 120.0 . . ?
C53_5 C54_5 N49_5 120.0 . . ?
C53_5 C54_5 C55_5 124.4(8) . . ?
N49_5 C54_5 C55_5 114.6(7) . . ?
O56_5 C55_5 N57_5 133.9(18) . . ?
O56_5 C55_5 C54_5 111.4(14) . . ?
N57_5 C55_5 C54_5 114.5(14) . . ?
C55_5 O56_5 La02 132.2(15) . 6_565 ?
C55_5 N57_5 C58_5 119.9(16) . . ?
C55_5 N57_5 H57_5 120.1 . . ?
C58_5 N57_5 H57_5 120.1 . . ?
N57_5 C58_5 C60_5 100(2) . . ?
N57_5 C58_5 C59_5 114.4(16) . . ?
C60_5 C58_5 C59_5 107.7(15) . . ?
N57_5 C58_5 H58_5 111.4 . . ?
C60_5 C58_5 H58_5 111.4 . . ?
C59_5 C58_5 H58_5 111.4 . . ?
C58_5 C59_5 H59A_5 109.5 . . ?
C58_5 C59_5 H59B_5 109.5 . . ?
H59A_5 C59_5 H59B_5 109.5 . . ?
C58_5 C59_5 H59C_5 109.5 . . ?
H59A_5 C59_5 H59C_5 109.5 . . ?
H59B_5 C59_5 H59C_5 109.5 . . ?
C58_5 C60_5 H60A_5 109.5 . . ?
C58_5 C60_5 H60B_5 109.5 . . ?
H60A_5 C60_5 H60B_5 109.5 . . ?
C58_5 C60_5 H60C_5 109.5 . . ?
H60A_5 C60_5 H60C_5 109.5 . . ?
H60B_5 C60_5 H60C_5 109.5 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C47 117.5(8) . . ?
C6 C1 C47 122.5(8) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C48 117.2(7) . . ?
C3 C2 C48 122.8(7) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
N44_7 C4 C3 146.2(14) . . ?
N44_7 C4 C5 93.6(13) . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C60 C10 C10 119.8(9) . 6_565 ?
C60 C10 C48 129(2) . . ?
C10 C10 C48 110.9(14) 6_565 . ?
N44_9 C1_2 C2_2 116.0(9) . . ?
N44_9 C1_2 C6_2 123.5(9) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 C56 120.7(8) . . ?
C3_2 C4_2 C56 119.3(8) . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 C55 117.7(8) . . ?
C6_2 C5_2 C55 122.3(8) . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C103 N44_1 C48_1 151(3) . . ?
C103 N44_1 N45_1 85(3) . . ?
C48_1 N44_1 N45_1 109.7 . . ?
C103 N44_1 N45_1 81(4) . 6_565 ?
C48_1 N44_1 N45_1 114.8(13) . 6_565 ?
N45_1 N44_1 N45_1 5.1(13) . 6_565 ?
N45_1 N45_1 N46_1 107.8 6_565 . ?
N45_1 N45_1 N44_1 148.68(13) 6_565 . ?
N46_1 N45_1 N44_1 103.4 . . ?
N45_1 N45_1 N46_1 62(2) 6_565 6_565 ?
N46_1 N45_1 N46_1 46(2) . 6_565 ?
N44_1 N45_1 N46_1 149(2) . 6_565 ?
N45_1 N45_1 N44_1 26(3) 6_565 6_565 ?
N46_1 N45_1 N44_1 134(3) . 6_565 ?
N44_1 N45_1 N44_1 122(3) . 6_565 ?
N46_1 N45_1 N44_1 88(4) 6_565 6_565 ?
N46_1 N46_1 N45_1 72.2 6_565 . ?
N46_1 N46_1 C47_1 176.4(2) 6_565 . ?
N45_1 N46_1 C47_1 110.9 . . ?
N46_1 N46_1 N45_1 62(3) 6_565 6_565 ?
N45_1 N46_1 N45_1 10(3) . 6_565 ?
C47_1 N46_1 N45_1 121(3) . 6_565 ?
N46_1 N46_1 La2 77.9(14) 6_565 . ?
N45_1 N46_1 La2 144.1(12) . . ?
C47_1 N46_1 La2 98.6(14) . . ?
N45_1 N46_1 La2 135(3) 6_565 . ?
C50_11 C47_1 C48_1 115(5) 6_565 . ?
C50_11 C47_1 N46_1 136(5) 6_565 . ?
C48_1 C47_1 N46_1 108.0 . . ?
C50_11 C47_1 C50_1 9(5) 6_565 . ?
C48_1 C47_1 C50_1 122.5(18) . . ?
N46_1 C47_1 C50_1 129.4(18) . . ?
C50_11 C47_1 N49_11 57(4) 6_565 6_565 ?
C48_1 C47_1 N49_11 159.2(13) . 6_565 ?
N46_1 C47_1 N49_11 80.4(18) . 6_565 ?
C50_1 C47_1 N49_11 51.2(14) . 6_565 ?
C50_11 C47_1 C47_11 58(5) 6_565 6_565 ?
C48_1 C47_1 C47_11 101(3) . 6_565 ?
N46_1 C47_1 C47_11 122(2) . 6_565 ?
C50_1 C47_1 C47_11 54(2) . 6_565 ?
N49_11 C47_1 C47_11 89(3) 6_565 6_565 ?
C50_11 C47_1 C51_11 45.0(18) 6_565 6_565 ?
C48_1 C47_1 C51_11 78(4) . 6_565 ?
N46_1 C47_1 C51_11 145(3) . 6_565 ?
C50_1 C47_1 C51_11 54(4) . 6_565 ?
N49_11 C47_1 C51_11 84(4) 6_565 6_565 ?
C47_11 C47_1 C51_11 89(3) 6_565 6_565 ?
C47_1 C48_1 N44_1 108.0 . . ?
C47_1 C48_1 H48_1 126.0 . . ?
N44_1 C48_1 H48_1 126.0 . . ?
N49_11 N49_1 C54_1 158(2) 6_565 . ?
N49_11 N49_1 C50_1 64.8(17) 6_565 . ?
C54_1 N49_1 C50_1 120.0 . . ?
N49_11 N49_1 C50_11 52(2) 6_565 6_565 ?
C54_1 N49_1 C50_11 133.0(16) . 6_565 ?
C50_1 N49_1 C50_11 13.1(18) . 6_565 ?
N49_11 N49_1 La2 76.9(10) 6_565 . ?
C54_1 N49_1 La2 112.6(14) . . ?
C50_1 N49_1 La2 120.1(14) . . ?
C50_11 N49_1 La2 109.7(16) 6_565 . ?
C50_11 C50_1 C51_1 111(6) 6_565 . ?
C50_11 C50_1 N49_1 128(6) 6_565 . ?
C51_1 C50_1 N49_1 120.0 . . ?
C50_11 C50_1 N49_11 79(7) 6_565 6_565 ?
C51_1 C50_1 N49_11 158.5(19) . 6_565 ?
N49_1 C50_1 N49_11 50.8(19) . 6_565 ?
C50_11 C50_1 C47_11 80(10) 6_565 6_565 ?
C51_1 C50_1 C47_11 89(2) . 6_565 ?
N49_1 C50_1 C47_11 105(4) . 6_565 ?
N49_11 C50_1 C47_11 112(2) 6_565 6_565 ?
C50_11 C50_1 C51_11 54(7) 6_565 6_565 ?
C51_1 C50_1 C51_11 70(2) . 6_565 ?
N49_1 C50_1 C51_11 142(4) . 6_565 ?
N49_11 C50_1 C51_11 106(3) 6_565 6_565 ?
C47_11 C50_1 C51_11 112(6) 6_565 6_565 ?
C50_11 C50_1 C47_1 21(6) 6_565 . ?
C51_1 C50_1 C47_1 128.1(16) . . ?
N49_1 C50_1 C47_1 111.5(16) . . ?
N49_11 C50_1 C47_1 67.0(19) 6_565 . ?
C47_11 C50_1 C47_1 72(3) 6_565 . ?
C51_11 C50_1 C47_1 74(3) 6_565 . ?
C50_1 C51_1 C52_1 120.0 . . ?
C50_1 C51_1 C50_11 17(4) . 6_565 ?
C52_1 C51_1 C50_11 137(4) . 6_565 ?
C50_1 C51_1 C51_11 62(2) . 6_565 ?
C52_1 C51_1 C51_11 144(3) . 6_565 ?
C50_11 C51_1 C51_11 48.6(18) 6_565 6_565 ?
C50_1 C51_1 C47_11 49(2) . 6_565 ?
C52_1 C51_1 C47_11 121(3) . 6_565 ?
C50_11 C51_1 C47_11 48(3) 6_565 6_565 ?
C51_11 C51_1 C47_11 88(4) 6_565 6_565 ?
C53_1 C52_1 C51_1 120.0 . . ?
C53_1 C52_1 H52_1 120.0 . . ?
C51_1 C52_1 H52_1 120.0 . . ?
C52_1 C53_1 C54_1 120.0 . . ?
C52_1 C53_1 H53_1 120.0 . . ?
C54_1 C53_1 H53_1 120.0 . . ?
C53_1 C54_1 N49_1 120.0 . . ?
C53_1 C54_1 C55_1 126.5(16) . . ?
N49_1 C54_1 C55_1 113.5(16) . . ?
C53_1 C54_1 O56_10 143(2) . . ?
N49_1 C54_1 O56_10 85.1(18) . . ?
C55_1 C54_1 O56_10 39.0(19) . . ?
C53_1 C54_1 C55_10 107(2) . . ?
N49_1 C54_1 C55_10 117.8(19) . . ?
C55_1 C54_1 C55_10 42(2) . . ?
O56_10 C54_1 C55_10 37.4(12) . . ?
O56_10 C55_1 C55_10 58(3) . . ?
O56_10 C55_1 O56_1 52(3) . . ?
C55_10 C55_1 O56_1 107(4) . . ?
O56_10 C55_1 N57_1 137(4) . . ?
C55_10 C55_1 N57_1 93(3) . . ?
O56_1 C55_1 N57_1 125(2) . . ?
O56_10 C55_1 C54_1 73(3) . . ?
C55_10 C55_1 C54_1 79(3) . . ?
O56_1 C55_1 C54_1 98(2) . . ?
N57_1 C55_1 C54_1 137(2) . . ?
O56_10 C55_1 N57_10 108(4) . . ?
C55_10 C55_1 N57_10 50.7(18) . . ?
O56_1 C55_1 N57_10 156(4) . . ?
N57_1 C55_1 N57_10 57(2) . . ?
C54_1 C55_1 N57_10 88(2) . . ?
O56_10 C55_1 C58_10 141(4) . . ?
C55_10 C55_1 C58_10 90(3) . . ?
O56_1 C55_1 C58_10 163(4) . . ?
N57_1 C55_1 C58_10 57(2) . . ?
C54_1 C55_1 C58_10 81(2) . . ?
N57_10 C55_1 C58_10 41.3(12) . . ?
O56_10 O56_1 C55_1 61(3) . . ?
O56_10 O56_1 C55_10 27(2) . . ?
C55_1 O56_1 C55_10 38(3) . . ?
O56_10 O56_1 C60_1 92(4) . . ?
C55_1 O56_1 C60_1 76.8(18) . . ?
C55_10 O56_1 C60_1 73.9(19) . . ?
O56_10 O56_1 La2 78.8(14) . . ?
C55_1 O56_1 La2 138(3) . . ?
C55_10 O56_1 La2 104.5(19) . . ?
C60_1 O56_1 La2 118.1(18) . . ?
C60_10 N57_1 C58_1 91(3) . . ?
C60_10 N57_1 C55_1 106(5) . . ?
C58_1 N57_1 C55_1 126(2) . . ?
C60_10 N57_1 N57_10 108(3) . . ?
C58_1 N57_1 N57_10 147(3) . . ?
C55_1 N57_1 N57_10 75(2) . . ?
C60_10 N57_1 C58_10 60(2) . . ?
C58_1 N57_1 C58_10 146(3) . . ?
C55_1 N57_1 C58_10 81(2) . . ?
N57_10 N57_1 C58_10 48.9(16) . . ?
C60_10 N57_1 C55_10 135(4) . . ?
C58_1 N57_1 C55_10 132(3) . . ?
C55_1 N57_1 C55_10 40(2) . . ?
N57_10 N57_1 C55_10 46.3(14) . . ?
C58_10 N57_1 C55_10 81(2) . . ?
N57_1 C58_1 C59_1 121(3) . . ?
N57_1 C58_1 C60_1 110(2) . . ?
C59_1 C58_1 C60_1 104.7(18) . . ?
N57_1 C58_1 C58_1 139.0(16) . 6_565 ?
C59_1 C58_1 C58_1 52.7(10) . 6_565 ?
C60_1 C58_1 C58_1 52.2(10) . 6_565 ?
C58_1 C59_1 C58_1 74.5(19) . 6_565 ?
C58_1 C60_1 C58_1 75.6(19) 6_565 . ?
C58_1 C60_1 O56_1 64.8(17) 6_565 6_565 ?
C58_1 C60_1 O56_1 86(2) . 6_565 ?
C58_1 C60_1 O56_1 86(2) 6_565 . ?
C58_1 C60_1 O56_1 64.8(17) . . ?
O56_1 C60_1 O56_1 34.3(14) 6_565 . ?
C4 N44_7 C48_7 122.7(9) . . ?
C4 N44_7 N45_7 127.8(9) . . ?
C48_7 N44_7 N45_7 108.0 . . ?
N46_7 N45_7 N44_7 108.0 . . ?
N45_7 N46_7 C47_7 108.0 . . ?
N45_7 N46_7 La02 149.9(11) . . ?
C47_7 N46_7 La02 102.1(11) . . ?
C48_7 C47_7 N46_7 108.0 . . ?
C48_7 C47_7 C50_7 117.9(15) . . ?
N46_7 C47_7 C50_7 134.0(15) . . ?
C47_7 C48_7 N44_7 108.0 . . ?
C47_7 C48_7 H48_7 126.0 . . ?
N44_7 C48_7 H48_7 126.0 . . ?
C50_7 N49_7 C54_7 120.0 . . ?
C50_7 N49_7 La02 117.7(12) . . ?
C54_7 N49_7 La02 122.2(12) . . ?
N49_7 C50_7 C51_7 120.0 . . ?
N49_7 C50_7 C47_7 111.1(15) . . ?
C51_7 C50_7 C47_7 128.6(15) . . ?
C50_7 C51_7 C52_7 120.0 . . ?
C50_7 C51_7 H51_7 120.0 . . ?
C52_7 C51_7 H51_7 120.0 . . ?
C53_7 C52_7 C51_7 120.0 . . ?
C53_7 C52_7 H52_7 120.0 . . ?
C51_7 C52_7 H52_7 120.0 . . ?
C54_7 C53_7 C52_7 120.0 . . ?
C54_7 C53_7 H53_7 120.0 . . ?
C52_7 C53_7 H53_7 120.0 . . ?
C53_7 C54_7 N49_7 120.0 . . ?
C53_7 C54_7 C55_7 125.2(15) . . ?
N49_7 C54_7 C55_7 114.6(15) . . ?
O56_7 C55_7 N57_7 136(2) . . ?
O56_7 C55_7 C54_7 99.7(19) . . ?
N57_7 C55_7 C54_7 123(2) . . ?
C55_7 O56_7 La02 144.8(19) . . ?
C58_7 N57_7 C55_7 118(2) . . ?
C58_7 N57_7 H57_7 120.9 . . ?
C55_7 N57_7 H57_7 120.9 . . ?
N57_7 C58_7 C60_7 110(2) . . ?
N57_7 C58_7 C59_7 112(2) . . ?
C60_7 C58_7 C59_7 106(2) . . ?
C58_7 C59_7 H59A_7 109.5 . . ?
C58_7 C59_7 H59B_7 109.5 . . ?
H59A_7 C59_7 H59B_7 109.5 . . ?
C58_7 C59_7 H59C_7 109.5 . . ?
H59A_7 C59_7 H59C_7 109.5 . . ?
H59B_7 C59_7 H59C_7 109.5 . . ?
C58_7 C60_7 H60A_7 109.5 . . ?
C58_7 C60_7 H60B_7 109.5 . . ?
H60A_7 C60_7 H60B_7 109.5 . . ?
C58_7 C60_7 H60C_7 109.5 . . ?
H60A_7 C60_7 H60C_7 109.5 . . ?
H60B_7 C60_7 H60C_7 109.5 . . ?
N45_8 N44_8 C62 121(7) 6_565 . ?
N45_8 N44_8 C48_8 101(4) 6_565 . ?
C62 N44_8 C48_8 131(4) . . ?
N45_8 N44_8 N45_8 7(4) 6_565 . ?
C62 N44_8 N45_8 114(4) . . ?
C48_8 N44_8 N45_8 108.0 . . ?
N45_8 N45_8 N44_8 134(6) 6_565 6_565 ?
N45_8 N45_8 N46_8 100(4) 6_565 6_565 ?
N44_8 N45_8 N46_8 126(9) 6_565 6_565 ?
N45_8 N45_8 N46_8 69.93(9) 6_565 . ?
N44_8 N45_8 N46_8 155(6) 6_565 . ?
N46_8 N45_8 N46_8 30(5) 6_565 . ?
N45_8 N45_8 N44_8 38.27(17) 6_565 . ?
N44_8 N45_8 N44_8 96(6) 6_565 . ?
N46_8 N45_8 N44_8 138(4) 6_565 . ?
N46_8 N45_8 N44_8 108.00(6) . . ?
N46_8 N46_8 N45_8 80(5) 6_565 6_565 ?
N46_8 N46_8 N45_8 69.9 6_565 . ?
N45_8 N46_8 N45_8 10(5) 6_565 . ?
N46_8 N46_8 C47_8 175.65(11) 6_565 . ?
N45_8 N46_8 C47_8 98(5) 6_565 . ?
N45_8 N46_8 C47_8 108.0 . . ?
N46_8 N46_8 La1 82.0(16) 6_565 . ?
N45_8 N46_8 La1 159(5) 6_565 . ?
N45_8 N46_8 La1 149.9(16) . . ?
C47_8 N46_8 La1 100.7(17) . . ?
C50_13 C47_8 N46_8 138(5) 6_565 . ?
C50_13 C47_8 C48_8 111(5) 6_565 . ?
N46_8 C47_8 C48_8 108.0 . . ?
C50_13 C47_8 C50_8 18(5) 6_565 . ?
N46_8 C47_8 C50_8 129.4(19) . . ?
C48_8 C47_8 C50_8 122.6(19) . . ?
C50_13 C47_8 N49_13 53(4) 6_565 6_565 ?
N46_8 C47_8 N49_13 86(2) . 6_565 ?
C48_8 C47_8 N49_13 146.2(17) . 6_565 ?
C50_8 C47_8 N49_13 51.6(19) . 6_565 ?
C50_13 C47_8 C47_13 57(5) 6_565 6_565 ?
N46_8 C47_8 C47_13 123(3) . 6_565 ?
C48_8 C47_8 C47_13 108(3) . 6_565 ?
C50_8 C47_8 C47_13 44(3) . 6_565 ?
N49_13 C47_8 C47_13 88(3) 6_565 6_565 ?
N44_8 C48_8 C47_8 108.0 . . ?
N44_8 C48_8 H48_8 126.0 . . ?
C47_8 C48_8 H48_8 126.0 . . ?
C50_8 N49_8 C54_8 120.0 . . ?
C50_8 N49_8 N49_13 62(2) . 6_565 ?
C54_8 N49_8 N49_13 141(3) . 6_565 ?
C50_8 N49_8 C50_13 12(3) . 6_565 ?
C54_8 N49_8 C50_13 126(2) . 6_565 ?
N49_13 N49_8 C50_13 50(3) 6_565 6_565 ?
C50_8 N49_8 La1 119.5(14) . . ?
C54_8 N49_8 La1 119.3(14) . . ?
N49_13 N49_8 La1 80(2) 6_565 . ?
C50_13 N49_8 La1 115(2) 6_565 . ?
C50_13 C50_8 C47_13 115(10) 6_565 6_565 ?
C50_13 C50_8 C51_8 91(7) 6_565 . ?
C47_13 C50_8 C51_8 89(3) 6_565 . ?
C50_13 C50_8 N49_8 133(10) 6_565 . ?
C47_13 C50_8 N49_8 101(6) 6_565 . ?
C51_8 C50_8 N49_8 120.0 . . ?
C50_13 C50_8 N49_13 75(10) 6_565 6_565 ?
C47_13 C50_8 N49_13 130(4) 6_565 6_565 ?
C51_8 C50_8 N49_13 142(3) . 6_565 ?
N49_8 C50_8 N49_13 59(2) . 6_565 ?
C50_13 C50_8 C47_8 51(8) 6_565 . ?
C47_13 C50_8 C47_8 79(4) 6_565 . ?
C51_8 C50_8 C47_8 127.3(16) . . ?
N49_8 C50_8 C47_8 112.7(16) . . ?
N49_13 C50_8 C47_8 70(2) 6_565 . ?
C50_13 C50_8 C51_13 33(5) 6_565 6_565 ?
C47_13 C50_8 C51_13 118(7) 6_565 6_565 ?
C51_8 C50_8 C51_13 59(3) . 6_565 ?
N49_8 C50_8 C51_13 140(4) . 6_565 ?
N49_13 C50_8 C51_13 96(4) 6_565 6_565 ?
C47_8 C50_8 C51_13 82(3) . 6_565 ?
C50_8 C51_8 C52_8 120.0 . . ?
C50_8 C51_8 C50_13 20(5) . 6_565 ?
C52_8 C51_8 C50_13 135(5) . 6_565 ?
C50_8 C51_8 C51_13 73(3) . 6_565 ?
C52_8 C51_8 C51_13 136(4) . 6_565 ?
C50_13 C51_8 C51_13 53(3) 6_565 6_565 ?
C50_8 C51_8 C47_13 43(3) . 6_565 ?
C52_8 C51_8 C47_13 119(4) . 6_565 ?
C50_13 C51_8 C47_13 54(4) 6_565 6_565 ?
C51_13 C51_8 C47_13 99(5) 6_565 6_565 ?
C53_8 C52_8 C51_8 120.0 . . ?
C53_8 C52_8 H52_8 120.0 . . ?
C51_8 C52_8 H52_8 120.0 . . ?
C52_8 C53_8 C54_8 120.0 . . ?
C52_8 C53_8 H53_8 120.0 . . ?
C54_8 C53_8 H53_8 120.0 . . ?
C53_8 C54_8 N49_8 120.0 . . ?
C53_8 C54_8 C55_8 126.3(16) . . ?
N49_8 C54_8 C55_8 113.7(16) . . ?
C53_8 C54_8 O56_12 150(2) . . ?
N49_8 C54_8 O56_12 88(2) . . ?
C55_8 C54_8 O56_12 27.7(18) . . ?
C53_8 C54_8 C55_12 116(2) . . ?
N49_8 C54_8 C55_12 118(2) . . ?
C55_8 C54_8 C55_12 27(3) . . ?
O56_12 C54_8 C55_12 34.9(13) . . ?
O56_12 C55_8 C55_12 82(6) . . ?
O56_12 C55_8 O56_8 28(5) . . ?
C55_12 C55_8 O56_8 102(5) . . ?
O56_12 C55_8 N57_8 135(6) . . ?
C55_12 C55_8 N57_8 70(4) . . ?
O56_8 C55_8 N57_8 126(2) . . ?
O56_12 C55_8 C54_8 85(5) . . ?
C55_12 C55_8 C54_8 102(5) . . ?
O56_8 C55_8 C54_8 100(2) . . ?
N57_8 C55_8 C54_8 134(2) . . ?
O56_12 C55_8 N57_12 138(7) . . ?
C55_12 C55_8 N57_12 56(3) . . ?
O56_8 C55_8 N57_12 150(4) . . ?
N57_8 C55_8 N57_12 32(2) . . ?
C54_8 C55_8 N57_12 105(3) . . ?
O56_12 C55_8 C58_12 179(8) . . ?
C55_12 C55_8 C58_12 97(3) . . ?
O56_8 C55_8 C58_12 154(5) . . ?
N57_8 C55_8 C58_12 45(2) . . ?
C54_8 C55_8 C58_12 95(2) . . ?
N57_12 C55_8 C58_12 40.9(14) . . ?
O56_12 O56_8 C55_8 40(5) . . ?
O56_12 O56_8 C55_12 28(5) . . ?
C55_8 O56_8 C55_12 34(3) . . ?
O56_12 O56_8 La1 108(5) . . ?
C55_8 O56_8 La1 143(3) . . ?
C55_12 O56_8 La1 130(3) . . ?
N57_12 N57_8 C58_8 138(5) . . ?
N57_12 N57_8 C55_12 72(4) . . ?
C58_8 N57_8 C55_12 119(4) . . ?
N57_12 N57_8 C55_8 92(4) . . ?
C58_8 N57_8 C55_8 123(3) . . ?
C55_12 N57_8 C55_8 39(3) . . ?
N57_12 N57_8 C58_12 65(3) . . ?
C58_8 N57_8 C58_12 128(4) . . ?
C55_12 N57_8 C58_12 113(4) . . ?
C55_8 N57_8 C58_12 94(3) . . ?
N57_12 N57_8 C60_12 119(5) . . ?
C58_8 N57_8 C60_12 75(3) . . ?
C55_12 N57_8 C60_12 148(5) . . ?
C55_8 N57_8 C60_12 109(5) . . ?
C58_12 N57_8 C60_12 57(3) . . ?
N57_8 C58_8 C60_8 104(2) . . ?
N57_8 C58_8 C59_8 128(3) . . ?
C60_8 C58_8 C59_8 109(2) . . ?
N57_8 C58_8 C60_12 62(3) . . ?
C60_8 C58_8 C60_12 119(4) . . ?
C59_8 C58_8 C60_12 127(4) . . ?
C58_8 C59_8 C58_8 160(8) 6_565 . ?
C58_8 C60_8 H60A_8 109.5 . . ?
C58_8 C60_8 H60B_8 109.5 . . ?
H60A_8 C60_8 H60B_8 109.5 . . ?
C58_8 C60_8 H60C_8 109.5 . . ?
H60A_8 C60_8 H60C_8 109.5 . . ?
H60B_8 C60_8 H60C_8 109.5 . . ?
C1_2 N44_9 N45_9 111.0(15) . . ?
C1_2 N44_9 C48_9 135.0(16) . . ?
N45_9 N44_9 C48_9 108.0 . . ?
N46_9 N45_9 N44_9 108.0 . . ?
N45_9 N46_9 C47_9 108.0 . . ?
N45_9 N46_9 La02 150.7(13) . . ?
C47_9 N46_9 La02 101.1(13) . . ?
C48_9 C47_9 N46_9 108.0 . . ?
C48_9 C47_9 C50_9 118.4(17) . . ?
N46_9 C47_9 C50_9 133.4(17) . . ?
C47_9 C48_9 N44_9 108.0 . . ?
C47_9 C48_9 H48_9 126.0 . . ?
N44_9 C48_9 H48_9 126.0 . . ?
C50_9 N49_9 C54_9 120.0 . . ?
C50_9 N49_9 La02 119.6(12) . . ?
C54_9 N49_9 La02 119.7(12) . . ?
C51_9 C50_9 N49_9 120.0 . . ?
C51_9 C50_9 C47_9 128.3(15) . . ?
N49_9 C50_9 C47_9 111.4(15) . . ?
C50_9 C51_9 C52_9 120.0 . . ?
C50_9 C51_9 H51_9 120.0 . . ?
C52_9 C51_9 H51_9 120.0 . . ?
C53_9 C52_9 C51_9 120.0 . . ?
C53_9 C52_9 H52_9 120.0 . . ?
C51_9 C52_9 H52_9 120.0 . . ?
C54_9 C53_9 C52_9 120.0 . . ?
C54_9 C53_9 H53_9 120.0 . . ?
C52_9 C53_9 H53_9 120.0 . . ?
C53_9 C54_9 N49_9 120.0 . . ?
C53_9 C54_9 C55_9 125.8(15) . . ?
N49_9 C54_9 C55_9 114.0(15) . . ?
O56_9 C55_9 N57_9 135(2) . . ?
O56_9 C55_9 C54_9 100.5(19) . . ?
N57_9 C55_9 C54_9 122(2) . . ?
C55_9 O56_9 La02 143(2) . . ?
C58_9 N57_9 C55_9 121(2) . . ?
C58_9 N57_9 H57_9 119.5 . . ?
C55_9 N57_9 H57_9 119.5 . . ?
N57_9 C58_9 C60_9 100(2) . . ?
N57_9 C58_9 C59_9 120(3) . . ?
C60_9 C58_9 C59_9 108(2) . . ?
C58_9 C59_9 H59A_9 109.5 . . ?
C58_9 C59_9 H59B_9 109.5 . . ?
H59A_9 C59_9 H59B_9 109.5 . . ?
C58_9 C59_9 H59C_9 109.5 . . ?
H59A_9 C59_9 H59C_9 109.5 . . ?
H59B_9 C59_9 H59C_9 109.5 . . ?
C58_9 C60_9 H60A_9 109.5 . . ?
C58_9 C60_9 H60B_9 109.5 . . ?
H60A_9 C60_9 H60B_9 109.5 . . ?
C58_9 C60_9 H60C_9 109.5 . . ?
H60A_9 C60_9 H60C_9 109.5 . . ?
H60B_9 C60_9 H60C_9 109.5 . . ?
C12_5 N44_10 N45_10 105(3) . . ?
C12_5 N44_10 C48_10 142(3) . . ?
N45_10 N44_10 C48_10 108.0 . . ?
C12_5 N44_10 N45_11 103(4) . . ?
N45_10 N44_10 N45_11 10(3) . . ?
C48_10 N44_10 N45_11 106(2) . . ?
N46_10 N45_10 N44_10 108.0 . . ?
N46_10 N45_10 N44_11 147(3) . . ?
N44_10 N45_10 N44_11 99(3) . . ?
N46_10 N45_10 N46_11 43(2) . . ?
N44_10 N45_10 N46_11 148(2) . . ?
N44_11 N45_10 N46_11 106(3) . . ?
N46_11 N46_10 N45_11 69(3) . . ?
N46_11 N46_10 N45_10 70(2) . . ?
N45_11 N46_10 N45_10 10(3) . . ?
N46_11 N46_10 C47_10 164(4) . . ?
N45_11 N46_10 C47_10 106(2) . . ?
N45_10 N46_10 C47_10 108.0 . . ?
N46_11 N46_10 La2 79(2) . . ?
N45_11 N46_10 La2 148(2) . . ?
N45_10 N46_10 La2 146.5(14) . . ?
C47_10 N46_10 La2 105.4(14) . . ?
C50_10 C47_10 N46_10 128(2) 6_565 . ?
C50_10 C47_10 C48_10 121(2) 6_565 . ?
N46_10 C47_10 C48_10 108.0 . . ?
C50_10 C47_10 C50_10 15(2) 6_565 . ?
N46_10 C47_10 C50_10 128.1(18) . . ?
C48_10 C47_10 C50_10 123.9(18) . . ?
C50_10 C47_10 C47_10 58.6(18) 6_565 6_565 ?
N46_10 C47_10 C47_10 112.8 . 6_565 ?
C48_10 C47_10 C47_10 117.4 . 6_565 ?
C50_10 C47_10 C47_10 43.4(12) . 6_565 ?
C50_10 C47_10 N49_10 48.1(10) 6_565 6_565 ?
N46_10 C47_10 N49_10 81.9(16) . 6_565 ?
C48_10 C47_10 N49_10 146.8(12) . 6_565 ?
C50_10 C47_10 N49_10 55.7(16) . 6_565 ?
C47_10 C47_10 N49_10 85.1(14) 6_565 6_565 ?
C47_10 C48_10 N44_10 108.0 . . ?
C47_10 C48_10 H48_10 126.0 . . ?
N44_10 C48_10 H48_10 126.0 . . ?
C50_10 N49_10 C54_10 120.0 . . ?
C50_10 N49_10 N49_10 69.3(10) . 6_565 ?
C54_10 N49_10 N49_10 135.8(11) . 6_565 ?
C50_10 N49_10 C50_10 16.0(16) . 6_565 ?
C54_10 N49_10 C50_10 129.8(9) . 6_565 ?
N49_10 N49_10 C50_10 53.2(15) 6_565 6_565 ?
C50_10 N49_10 C47_10 42.1(15) . 6_565 ?
C54_10 N49_10 C47_10 121.1(16) . 6_565 ?
N49_10 N49_10 C47_10 94.9(14) 6_565 6_565 ?
C50_10 N49_10 C47_10 52.4(10) 6_565 6_565 ?
C50_10 N49_10 La2 123.4(12) . . ?
C54_10 N49_10 La2 116.6(12) . . ?
N49_10 N49_10 La2 72.8(7) 6_565 . ?
C50_10 N49_10 La2 112.6(18) 6_565 . ?
C47_10 N49_10 La2 104.0(17) 6_565 . ?
C50_10 C50_10 C47_10 121(2) 6_565 6_565 ?
C50_10 C50_10 C51_10 111.3 6_565 . ?
C47_10 C50_10 C51_10 103(2) 6_565 . ?
C50_10 C50_10 N49_10 110.7 6_565 . ?
C47_10 C50_10 N49_10 90(2) 6_565 . ?
C51_10 C50_10 N49_10 120.0 . . ?
C50_10 C50_10 C47_10 43(2) 6_565 . ?
C47_10 C50_10 C47_10 78(2) 6_565 . ?
C51_10 C50_10 C47_10 126.2(16) . . ?
N49_10 C50_10 C47_10 113.8(16) . . ?
C50_10 C50_10 N49_10 53.2(19) 6_565 6_565 ?
C47_10 C50_10 N49_10 118(2) 6_565 6_565 ?
C51_10 C50_10 N49_10 139.1(12) . 6_565 ?
N49_10 C50_10 N49_10 57.5(19) . 6_565 ?
C47_10 C50_10 N49_10 71.9(18) . 6_565 ?
C50_10 C50_10 C51_10 53(2) 6_565 6_565 ?
C47_10 C50_10 C51_10 132(2) 6_565 6_565 ?
C51_10 C50_10 C51_10 58(2) . 6_565 ?
N49_10 C50_10 C51_10 138.7(4) . 6_565 ?
C47_10 C50_10 C51_10 81(2) . 6_565 ?
N49_10 C50_10 C51_10 96(2) 6_565 6_565 ?
C52_10 C51_10 C50_10 120.0 . . ?
C52_10 C51_10 C51_10 135.8 . 6_565 ?
C50_10 C51_10 C51_10 68.8 . 6_565 ?
C52_10 C51_10 C50_10 129.7(9) . 6_565 ?
C50_10 C51_10 C50_10 15.9(16) . 6_565 ?
C51_10 C51_10 C50_10 52.8(16) 6_565 6_565 ?
C51_10 C52_10 C53_10 120.0 . . ?
C51_10 C52_10 H52_10 120.0 . . ?
C53_10 C52_10 H52_10 120.0 . . ?
C52_10 C53_10 C54_10 120.0 . . ?
C52_10 C53_10 H53_10 120.0 . . ?
C54_10 C53_10 H53_10 120.0 . . ?
C53_10 C54_10 N49_10 120.0 . . ?
C53_10 C54_10 C55_10 124.3(16) . . ?
N49_10 C54_10 C55_10 115.7(16) . . ?
O56_10 C55_10 C55_1 54(2) . . ?
O56_10 C55_10 N57_10 140(2) . . ?
C55_1 C55_10 N57_10 86(2) . . ?
O56_10 C55_10 C54_10 98(2) . . ?
C55_1 C55_10 C54_10 145(3) . . ?
N57_10 C55_10 C54_10 121(2) . . ?
O56_10 C55_10 O56_1 23.0(19) . . ?
C55_1 C55_10 O56_1 35.0(18) . . ?
N57_10 C55_10 O56_1 120(2) . . ?
C54_10 C55_10 O56_1 111.7(19) . . ?
O56_10 C55_10 N57_1 95(3) . . ?
C55_1 C55_10 N57_1 46.7(18) . . ?
N57_10 C55_10 N57_1 53.8(19) . . ?
C54_10 C55_10 N57_1 131(3) . . ?
O56_1 C55_10 N57_1 72(2) . . ?
O56_10 C55_10 C54_1 62(3) . . ?
C55_1 C55_10 C54_1 59(2) . . ?
N57_10 C55_10 C54_1 93(2) . . ?
C54_10 C55_10 C54_1 132(3) . . ?
O56_1 C55_10 C54_1 67.5(18) . . ?
N57_1 C55_10 C54_1 96(2) . . ?
O56_1 O56_10 C55_1 67(3) . . ?
O56_1 O56_10 C55_10 130(4) . . ?
C55_1 O56_10 C55_10 68(3) . . ?
O56_1 O56_10 C54_1 102(4) . . ?
C55_1 O56_10 C54_1 68(2) . . ?
C55_10 O56_10 C54_1 80(3) . . ?
O56_1 O56_10 La2 76.5(13) . . ?
C55_1 O56_10 La2 142(3) . . ?
C55_10 O56_10 La2 150(2) . . ?
C54_1 O56_10 La2 111(2) . . ?
C58_10 N57_10 C55_10 118(2) . . ?
C58_10 N57_10 N57_1 72(3) . . ?
C55_10 N57_10 N57_1 80(2) . . ?
C58_10 N57_10 C55_1 78(2) . . ?
C55_10 N57_10 C55_1 43(2) . . ?
N57_1 N57_10 C55_1 48.1(14) . . ?
N57_10 C58_10 C60_10 108(2) . . ?
N57_10 C58_10 C59_10 116(2) . . ?
C60_10 C58_10 C59_10 111(2) . . ?
N57_10 C58_10 N57_1 59(2) . . ?
C60_10 C58_10 N57_1 49(2) . . ?
C59_10 C58_10 N57_1 140(4) . . ?
N57_10 C58_10 C55_1 60(2) . . ?
C60_10 C58_10 C55_1 75(3) . . ?
C59_10 C58_10 C55_1 174(3) . . ?
N57_1 C58_10 C55_1 42.4(11) . . ?
C58_10 C59_10 H59A_10 109.5 . . ?
C58_10 C59_10 H59B_10 109.5 . . ?
H59A_10 C59_10 H59B_10 109.5 . . ?
C58_10 C59_10 H59C_10 109.5 . . ?
H59A_10 C59_10 H59C_10 109.5 . . ?
H59B_10 C59_10 H59C_10 109.5 . . ?
N57_1 C60_10 C58_10 71(2) . . ?
C13_5 N44_11 C48_11 134(4) . . ?
C13_5 N44_11 N45_11 118(4) . . ?
C48_11 N44_11 N45_11 108.0 . . ?
C13_5 N44_11 N45_10 118(5) . . ?
C48_11 N44_11 N45_10 108.0(17) . . ?
N45_11 N44_11 N45_10 10(3) . . ?
N46_10 N45_11 N46_11 44(2) . . ?
N46_10 N45_11 N44_11 151(2) . . ?
N46_11 N45_11 N44_11 108.0 . . ?
N46_10 N45_11 N44_10 109(4) . . ?
N46_11 N45_11 N44_10 153(3) . . ?
N44_11 N45_11 N44_10 99(3) . . ?
N46_10 N46_11 C47_11 172(3) . . ?
N46_10 N46_11 N45_11 67(3) . . ?
C47_11 N46_11 N45_11 108.0 . . ?
N46_10 N46_11 N45_10 67(2) . . ?
C47_11 N46_11 N45_10 107(2) . . ?
N45_11 N46_11 N45_10 10(3) . . ?
N46_10 N46_11 La2 80(2) . . ?
C47_11 N46_11 La2 104.6(14) . . ?
N45_11 N46_11 La2 147.0(14) . . ?
N45_10 N46_11 La2 144(3) . . ?
N46_11 C47_11 C48_11 108.0 . . ?
N46_11 C47_11 C50_1 121(4) . 6_565 ?
C48_11 C47_11 C50_1 127(3) . 6_565 ?
N46_11 C47_11 C50_11 128.4(18) . . ?
C48_11 C47_11 C50_11 123.6(18) . . ?
C50_1 C47_11 C50_11 19(4) 6_565 . ?
N46_11 C47_11 C47_1 115(2) . 6_565 ?
C48_11 C47_11 C47_1 122(3) . 6_565 ?
C50_1 C47_11 C47_1 54(4) 6_565 6_565 ?
C50_11 C47_11 C47_1 37(2) . 6_565 ?
N46_11 C47_11 C51_1 137(4) . 6_565 ?
C48_11 C47_11 C51_1 88(4) . 6_565 ?
C50_1 C47_11 C51_1 42(3) 6_565 6_565 ?
C50_11 C47_11 C51_1 51(4) . 6_565 ?
C47_1 C47_11 C51_1 86(5) 6_565 6_565 ?
N44_11 C48_11 C47_11 108.0 . . ?
N44_11 C48_11 H48_11 126.0 . . ?
C47_11 C48_11 H48_11 126.0 . . ?
N49_1 N49_11 C50_11 84.9(19) 6_565 . ?
N49_1 N49_11 C54_11 117(2) 6_565 . ?
C50_11 N49_11 C54_11 120.0 . . ?
N49_1 N49_11 C50_1 64(4) 6_565 6_565 ?
C50_11 N49_11 C50_1 21(4) . 6_565 ?
C54_11 N49_11 C50_1 124(6) . 6_565 ?
N49_1 N49_11 C47_1 119(3) 6_565 6_565 ?
C50_11 N49_11 C47_1 42.1(18) . 6_565 ?
C54_11 N49_11 C47_1 116(3) . 6_565 ?
C50_1 N49_11 C47_1 62(4) 6_565 6_565 ?
N49_1 N49_11 La2 74.6(10) 6_565 . ?
C50_11 N49_11 La2 124.7(13) . . ?
C54_11 N49_11 La2 115.1(13) . . ?
C50_1 N49_11 La2 118(6) 6_565 . ?
C47_1 N49_11 La2 108(2) 6_565 . ?
C50_1 C50_11 C47_1 150(10) 6_565 6_565 ?
C50_1 C50_11 C51_11 109(10) 6_565 . ?
C47_1 C50_11 C51_11 100(4) 6_565 . ?
C50_1 C50_11 N49_11 80(9) 6_565 . ?
C47_1 C50_11 N49_11 81(3) 6_565 . ?
C51_11 C50_11 N49_11 120.0 . . ?
C50_1 C50_11 C47_11 81(10) 6_565 . ?
C47_1 C50_11 C47_11 85(4) 6_565 . ?
C51_11 C50_11 C47_11 127.6(16) . . ?
N49_11 C50_11 C47_11 112.4(16) . . ?
C50_1 C50_11 C51_1 52(3) 6_565 6_565 ?
C47_1 C50_11 C51_1 150(6) 6_565 6_565 ?
C51_11 C50_11 C51_1 69(5) . 6_565 ?
N49_11 C50_11 C51_1 129(5) . 6_565 ?
C47_11 C50_11 C51_1 81(6) . 6_565 ?
C50_1 C50_11 N49_1 39(6) 6_565 6_565 ?
C47_1 C50_11 N49_1 116(4) 6_565 6_565 ?
C51_11 C50_11 N49_1 130.0(14) . 6_565 ?
N49_11 C50_11 N49_1 42.8(15) . 6_565 ?
C47_11 C50_11 N49_1 90.3(18) . 6_565 ?
C51_1 C50_11 N49_1 90(4) 6_565 6_565 ?
C50_11 C51_11 C52_11 120.0 . . ?
C50_11 C51_11 C50_1 17(3) . 6_565 ?
C52_11 C51_11 C50_1 118(5) . 6_565 ?
C50_11 C51_11 C51_1 62(3) . 6_565 ?
C52_11 C51_11 C51_1 131(5) . 6_565 ?
C50_1 C51_11 C51_1 49(4) 6_565 6_565 ?
C50_11 C51_11 C47_1 35(3) . 6_565 ?
C52_11 C51_11 C47_1 112(2) . 6_565 ?
C50_1 C51_11 C47_1 52(3) 6_565 6_565 ?
C51_1 C51_11 C47_1 93(5) 6_565 6_565 ?
C51_11 C52_11 C53_11 120.0 . . ?
C51_11 C52_11 H52_11 120.0 . . ?
C53_11 C52_11 H52_11 120.0 . . ?
C54_11 C53_11 C52_11 120.0 . . ?
C54_11 C53_11 H53_11 120.0 . . ?
C52_11 C53_11 H53_11 120.0 . . ?
C53_11 C54_11 N49_11 120.0 . . ?
C53_11 C54_11 C55_11 124.9(16) . . ?
N49_11 C54_11 C55_11 114.7(16) . . ?
O56_11 C55_11 N57_11 125(3) . . ?
O56_11 C55_11 C54_11 92(2) . 6_565 ?
N57_11 C55_11 C54_11 113(2) . 6_565 ?
O56_11 C55_11 C54_11 91.6(15) . . ?
N57_11 C55_11 C54_11 112.8(12) . . ?
C54_11 C55_11 C54_11 121(3) 6_565 . ?
C55_11 O56_11 La2 141(2) . . ?
C58_11 N57_11 C55_11 132(2) . . ?
C58_11 N57_11 H57_11 114.2 . . ?
C55_11 N57_11 H57_11 114.2 . . ?
N57_11 C58_11 C60_11 104(2) . . ?
N57_11 C58_11 C59_11 120(2) . . ?
C60_11 C58_11 C59_11 110(2) . . ?
N57_11 C58_11 C59_11 120(2) . 6_565 ?
C60_11 C58_11 C59_11 110(2) . 6_565 ?
C59_11 C58_11 C59_11 92(6) . 6_565 ?
C58_11 C59_11 H59A_11 109.5 . . ?
C58_11 C59_11 H59B_11 109.5 . . ?
H59A_11 C59_11 H59B_11 109.5 . . ?
C58_11 C59_11 H59C_11 109.5 . . ?
H59A_11 C59_11 H59C_11 109.5 . . ?
H59B_11 C59_11 H59C_11 109.5 . . ?
C58_11 C60_11 H60A_11 109.5 . . ?
C58_11 C60_11 H60B_11 109.5 . . ?
H60A_11 C60_11 H60B_11 109.5 . . ?
C58_11 C60_11 H60C_11 109.5 . . ?
H60A_11 C60_11 H60C_11 109.5 . . ?
H60B_11 C60_11 H60C_11 109.5 . . ?
C58_11 C60_11 H60A_11 109.49(19) . 6_565 ?
H60A_11 C60_11 H60A_11 139.7 . 6_565 ?
H60B_11 C60_11 H60A_11 65.8 . 6_565 ?
H60C_11 C60_11 H60A_11 46.7 . 6_565 ?
C58_11 C60_11 H60B_11 109(2) . 6_565 ?
H60A_11 C60_11 H60B_11 65.8 . 6_565 ?
H60B_11 C60_11 H60B_11 46.7 . 6_565 ?
H60C_11 C60_11 H60B_11 139.8 . 6_565 ?
H60A_11 C60_11 H60B_11 109.5 6_565 6_565 ?
C58_11 C60_11 H60C_11 109.5(18) . 6_565 ?
H60A_11 C60_11 H60C_11 46.7 . 6_565 ?
H60B_11 C60_11 H60C_11 139.8 . 6_565 ?
H60C_11 C60_11 H60C_11 65.8 . 6_565 ?
H60A_11 C60_11 H60C_11 109.5 6_565 6_565 ?
H60B_11 C60_11 H60C_11 109.5 6_565 6_565 ?
N45_13 N44_12 C17_5 130(5) . . ?
N45_13 N44_12 C48_12 110(3) . . ?
C17_5 N44_12 C48_12 116(4) . . ?
N45_13 N44_12 N45_12 9(3) . . ?
C17_5 N44_12 N45_12 135(4) . . ?
C48_12 N44_12 N45_12 108.0 . . ?
N45_13 N44_12 C18_5 83(4) . . ?
C17_5 N44_12 C18_5 48(3) . . ?
C48_12 N44_12 C18_5 160(3) . . ?
N45_12 N44_12 C18_5 87(3) . . ?
N46_13 N45_12 N46_12 46(3) . . ?
N46_13 N45_12 N44_12 151(3) . . ?
N46_12 N45_12 N44_12 108.0 . . ?
N46_13 N45_12 N44_13 114(4) . . ?
N46_12 N45_12 N44_13 158(3) . . ?
N44_12 N45_12 N44_13 88(3) . . ?
N46_13 N46_12 C47_12 160(4) . . ?
N46_13 N46_12 N45_12 58(3) . . ?
C47_12 N46_12 N45_12 108.0 . . ?
N46_13 N46_12 N45_13 63(3) . . ?
C47_12 N46_12 N45_13 101(2) . . ?
N45_12 N46_12 N45_13 10(3) . . ?
N46_13 N46_12 La1 86(3) . . ?
C47_12 N46_12 La1 110.1(15) . . ?
N45_12 N46_12 La1 141.7(15) . . ?
N45_13 N46_12 La1 148(3) . . ?
C50_12 C47_12 N46_12 130(2) 6_565 . ?
C50_12 C47_12 C48_12 121(2) 6_565 . ?
N46_12 C47_12 C48_12 108.0 . . ?
C50_12 C47_12 C50_12 8.6(19) 6_565 . ?
N46_12 C47_12 C50_12 128.4(18) . . ?
C48_12 C47_12 C50_12 123.6(18) . . ?
C50_12 C47_12 N49_12 48.3(9) 6_565 6_565 ?
N46_12 C47_12 N49_12 85.3(15) . 6_565 ?
C48_12 C47_12 N49_12 145.2(14) . 6_565 ?
C50_12 C47_12 N49_12 52.3(16) . 6_565 ?
C50_12 C47_12 C47_12 54.2(18) 6_565 6_565 ?
N46_12 C47_12 C47_12 109.0 . 6_565 ?
C48_12 C47_12 C47_12 120.8 . 6_565 ?
C50_12 C47_12 C47_12 45.7(12) . 6_565 ?
N49_12 C47_12 C47_12 82.1(15) 6_565 6_565 ?
N44_12 C48_12 C47_12 108.0 . . ?
N44_12 C48_12 H48_12 126.0 . . ?
C47_12 C48_12 H48_12 126.0 . . ?
C50_12 N49_12 C54_12 120.0 . . ?
C50_12 N49_12 N49_12 66.7(10) . 6_565 ?
C54_12 N49_12 N49_12 136.4(11) . 6_565 ?
C50_12 N49_12 C50_12 9.9(19) . 6_565 ?
C54_12 N49_12 C50_12 126.2(11) . 6_565 ?
N49_12 N49_12 C50_12 56.8(18) 6_565 6_565 ?
C50_12 N49_12 C47_12 47.7(16) . 6_565 ?
C54_12 N49_12 C47_12 118.1(18) . 6_565 ?
N49_12 N49_12 C47_12 97.9(15) 6_565 6_565 ?
C50_12 N49_12 C47_12 54.0(10) 6_565 6_565 ?
C50_12 N49_12 La1 119.2(13) . . ?
C54_12 N49_12 La1 120.5(13) . . ?
N49_12 N49_12 La1 74.8(7) 6_565 . ?
C50_12 N49_12 La1 113(2) 6_565 . ?
C47_12 N49_12 La1 96.8(18) 6_565 . ?
C50_12 C50_12 C47_12 126(2) 6_565 6_565 ?
C50_12 C50_12 N49_12 113.29(7) 6_565 . ?
C47_12 C50_12 N49_12 84(2) 6_565 . ?
C50_12 C50_12 C51_12 109.19(8) 6_565 . ?
C47_12 C50_12 C51_12 103(2) 6_565 . ?
N49_12 C50_12 C51_12 120.0 . . ?
C50_12 C50_12 C51_12 60(2) 6_565 6_565 ?
C47_12 C50_12 C51_12 133(2) 6_565 6_565 ?
N49_12 C50_12 C51_12 140.81(8) . 6_565 ?
C51_12 C50_12 C51_12 49(3) . 6_565 ?
C50_12 C50_12 N49_12 57(2) 6_565 6_565 ?
C47_12 C50_12 N49_12 116(2) 6_565 6_565 ?
N49_12 C50_12 N49_12 56(2) . 6_565 ?
C51_12 C50_12 N49_12 138.9(11) . 6_565 ?
C51_12 C50_12 N49_12 105(3) 6_565 6_565 ?
C50_12 C50_12 C47_12 46(2) 6_565 . ?
C47_12 C50_12 C47_12 80(2) 6_565 . ?
N49_12 C50_12 C47_12 112.8(16) . . ?
C51_12 C50_12 C47_12 127.2(16) . . ?
C51_12 C50_12 C47_12 90(3) 6_565 . ?
N49_12 C50_12 C47_12 73.7(19) 6_565 . ?
C51_12 C51_12 C52_12 136.4 6_565 . ?
C51_12 C51_12 C50_12 70.8 6_565 . ?
C52_12 C51_12 C50_12 120.0 . . ?
C51_12 C51_12 C50_12 60(2) 6_565 6_565 ?
C52_12 C51_12 C50_12 126.7(12) . 6_565 ?
C50_12 C51_12 C50_12 10(2) . 6_565 ?
C51_12 C52_12 C53_12 120.0 . . ?
C51_12 C52_12 H52_12 120.0 . . ?
C53_12 C52_12 H52_12 120.0 . . ?
C54_12 C53_12 C52_12 120.0 . . ?
C54_12 C53_12 H53_12 120.0 . . ?
C52_12 C53_12 H53_12 120.0 . . ?
C53_12 C54_12 N49_12 120.0 . . ?
C53_12 C54_12 C55_12 125.4(16) . . ?
N49_12 C54_12 C55_12 114.4(16) . . ?
C55_8 C55_12 O56_12 44(3) . . ?
C55_8 C55_12 N57_8 71(4) . . ?
O56_12 C55_12 N57_8 107(4) . . ?
C55_8 C55_12 N57_12 90(3) . . ?
O56_12 C55_12 N57_12 134(2) . . ?
N57_8 C55_12 N57_12 38(2) . . ?
C55_8 C55_12 C54_12 143(4) . . ?
O56_12 C55_12 C54_12 100(2) . . ?
N57_8 C55_12 C54_12 128(4) . . ?
N57_12 C55_12 C54_12 124(2) . . ?
C55_8 C55_12 O56_8 44(3) . . ?
O56_12 C55_12 O56_8 14(3) . . ?
N57_8 C55_12 O56_8 97(4) . . ?
N57_12 C55_12 O56_8 130(3) . . ?
C54_12 C55_12 O56_8 100(3) . . ?
C55_8 C55_12 C54_8 51(3) . . ?
O56_12 C55_12 C54_8 59(3) . . ?
N57_8 C55_12 C54_8 107(3) . . ?
N57_12 C55_12 C54_8 98(3) . . ?
C54_12 C55_12 C54_8 125(3) . . ?
O56_8 C55_12 C54_8 71(2) . . ?
O56_8 O56_12 C55_8 112(8) . . ?
O56_8 O56_12 C55_12 139(8) . . ?
C55_8 O56_12 C55_12 54(5) . . ?
O56_8 O56_12 C54_8 128(8) . . ?
C55_8 O56_12 C54_8 67(5) . . ?
C55_12 O56_12 C54_8 86(3) . . ?
O56_8 O56_12 La1 59(4) . . ?
C55_8 O56_12 La1 156(6) . . ?
C55_12 O56_12 La1 148(2) . . ?
C54_8 O56_12 La1 99(2) . . ?
N57_8 N57_12 C58_12 79(5) . . ?
N57_8 N57_12 C55_12 70(4) . . ?
C58_12 N57_12 C55_12 119(2) . . ?
N57_8 N57_12 C55_8 56(3) . . ?
C58_12 N57_12 C55_8 86(3) . . ?
C55_12 N57_12 C55_8 33(3) . . ?
N57_12 C58_12 N57_8 36(3) . . ?
N57_12 C58_12 C60_12 104(2) . . ?
N57_8 C58_12 C60_12 70(3) . . ?
N57_12 C58_12 C59_12 119(3) . . ?
N57_8 C58_12 C59_12 143(4) . . ?
C60_12 C58_12 C59_12 110(2) . . ?
N57_12 C58_12 C55_8 53(2) . . ?
N57_8 C58_12 C55_8 41.2(15) . . ?
C60_12 C58_12 C55_8 88(3) . . ?
C59_12 C58_12 C55_8 162(3) . . ?
C58_12 C59_12 H59A_12 109.5 . . ?
C58_12 C59_12 H59B_12 109.5 . . ?
H59A_12 C59_12 H59B_12 109.5 . . ?
C58_12 C59_12 H59C_12 109.5 . . ?
H59A_12 C59_12 H59C_12 109.5 . . ?
H59B_12 C59_12 H59C_12 109.5 . . ?
C58_12 C60_12 N57_8 52(2) . . ?
C58_12 C60_12 C58_8 93(3) . . ?
N57_8 C60_12 C58_8 43.0(19) . . ?
C18_5 N44_13 N45_13 97(5) . . ?
C18_5 N44_13 C48_13 154(5) . . ?
N45_13 N44_13 C48_13 108.0 . . ?
C18_5 N44_13 N45_12 105(6) . . ?
N45_13 N44_13 N45_12 11(3) . . ?
C48_13 N44_13 N45_12 101(2) . . ?
N44_12 N45_13 N44_13 99(4) . . ?
N44_12 N45_13 N46_13 153(4) . . ?
N44_13 N45_13 N46_13 108.0 . . ?
N44_12 N45_13 N46_12 111(5) . . ?
N44_13 N45_13 N46_12 150(2) . . ?
N46_13 N45_13 N46_12 42(2) . . ?
N46_12 N46_13 N45_12 75(3) . . ?
N46_12 N46_13 C47_13 175(4) . . ?
N45_12 N46_13 C47_13 107(3) . . ?
N46_12 N46_13 N45_13 75(3) . . ?
N45_12 N46_13 N45_13 10(3) . . ?
C47_13 N46_13 N45_13 108.0 . . ?
N46_12 N46_13 La1 72(3) . . ?
N45_12 N46_13 La1 144(3) . . ?
C47_13 N46_13 La1 104.7(15) . . ?
N45_13 N46_13 La1 146.7(15) . . ?
C50_8 C47_13 N46_13 118(5) 6_565 . ?
C50_8 C47_13 C48_13 131(4) 6_565 . ?
N46_13 C47_13 C48_13 108.0 . . ?
C50_8 C47_13 C50_13 17(5) 6_565 . ?
N46_13 C47_13 C50_13 128.5(18) . . ?
C48_13 C47_13 C50_13 123.5(18) . . ?
C50_8 C47_13 C47_8 57(4) 6_565 6_565 ?
N46_13 C47_13 C47_8 108(3) . 6_565 ?
C48_13 C47_13 C47_8 123(3) . 6_565 ?
C50_13 C47_13 C47_8 44(2) . 6_565 ?
C50_8 C47_13 C51_8 48(5) 6_565 6_565 ?
N46_13 C47_13 C51_8 143(4) . 6_565 ?
C48_13 C47_13 C51_8 85(4) . 6_565 ?
C50_13 C47_13 C51_8 50(4) . 6_565 ?
C47_8 C47_13 C51_8 91(5) 6_565 6_565 ?
C47_13 C48_13 N44_13 108.0 . . ?
C47_13 C48_13 H48_13 126.0 . . ?
N44_13 C48_13 H48_13 126.0 . . ?
C50_13 N49_13 C54_13 120.0 . . ?
C50_13 N49_13 N49_8 79(2) . 6_565 ?
C54_13 N49_13 N49_8 133(3) . 6_565 ?
C50_13 N49_13 C50_8 21(5) . 6_565 ?
C54_13 N49_13 C50_8 135(5) . 6_565 ?
N49_8 N49_13 C50_8 59(5) 6_565 6_565 ?
C50_13 N49_13 C47_8 48(2) . 6_565 ?
C54_13 N49_13 C47_8 121(3) . 6_565 ?
N49_8 N49_13 C47_8 104(3) 6_565 6_565 ?
C50_8 N49_13 C47_8 59(4) 6_565 6_565 ?
C50_13 N49_13 La1 123.9(14) . . ?
C54_13 N49_13 La1 115.8(14) . . ?
N49_8 N49_13 La1 66(2) 6_565 . ?
C50_8 N49_13 La1 108(6) 6_565 . ?
C47_8 N49_13 La1 98(3) 6_565 . ?
C50_8 C50_13 C47_8 111(10) 6_565 6_565 ?
C50_8 C50_13 N49_13 85(10) 6_565 . ?
C47_8 C50_13 N49_13 79(3) 6_565 . ?
C50_8 C50_13 C51_13 136(8) 6_565 . ?
C47_8 C50_13 C51_13 109(4) 6_565 . ?
N49_13 C50_13 C51_13 120.0 . . ?
C50_8 C50_13 C51_8 69(6) 6_565 6_565 ?
C47_8 C50_13 C51_8 143(8) 6_565 6_565 ?
N49_13 C50_13 C51_8 136(6) . 6_565 ?
C51_13 C50_13 C51_8 68(6) . 6_565 ?
C50_8 C50_13 C47_13 48(10) 6_565 . ?
C47_8 C50_13 C47_13 79(3) 6_565 . ?
N49_13 C50_13 C47_13 112.7(16) . . ?
C51_13 C50_13 C47_13 127.3(16) . . ?
C51_8 C50_13 C47_13 76(7) 6_565 . ?
C50_8 C50_13 N49_8 35(10) 6_565 6_565 ?
C47_8 C50_13 N49_8 105(4) 6_565 6_565 ?
N49_13 C50_13 N49_8 50.4(18) . 6_565 ?
C51_13 C50_13 N49_8 141(2) . 6_565 ?
C51_8 C50_13 N49_8 95(5) 6_565 6_565 ?
C47_13 C50_13 N49_8 76.4(19) . 6_565 ?
C50_13 C51_13 C52_13 120.0 . . ?
C50_13 C51_13 C51_8 59(3) . 6_565 ?
C52_13 C51_13 C51_8 139(6) . 6_565 ?
C50_13 C51_13 C50_8 11(2) . 6_565 ?
C52_13 C51_13 C50_8 124(4) . 6_565 ?
C51_8 C51_13 C50_8 48(4) 6_565 6_565 ?
C53_13 C52_13 C51_13 120.0 . . ?
C53_13 C52_13 H52_13 120.0 . . ?
C51_13 C52_13 H52_13 120.0 . . ?
C52_13 C53_13 C54_13 120.0 . . ?
C52_13 C53_13 H53_13 120.0 . . ?
C54_13 C53_13 H53_13 120.0 . . ?
C53_13 C54_13 N49_13 120.0 . . ?
C53_13 C54_13 C55_13 124.7(16) . . ?
N49_13 C54_13 C55_13 115.0(16) . . ?
O56_13 C55_13 N57_13 125(3) . . ?
O56_13 C55_13 C54_13 92(3) . 6_565 ?
N57_13 C55_13 C54_13 113(2) . 6_565 ?
O56_13 C55_13 C54_13 92.3(16) . . ?
N57_13 C55_13 C54_13 113.5(13) . . ?
C54_13 C55_13 C54_13 118(4) 6_565 . ?
C55_13 O56_13 La1 139(2) . . ?
C58_13 N57_13 C55_13 123(2) . . ?
C58_13 N57_13 H57_13 118.3 . . ?
C55_13 N57_13 H57_13 118.3 . . ?
N57_13 C58_13 C60_13 101(2) . . ?
N57_13 C58_13 C59_13 115(2) . 6_565 ?
C60_13 C58_13 C59_13 104(2) . 6_565 ?
N57_13 C58_13 C59_13 115(2) . . ?
C60_13 C58_13 C59_13 104(2) . . ?
C59_13 C58_13 C59_13 115(5) 6_565 . ?
C58_13 C59_13 H59A_13 109.5 . . ?
C58_13 C59_13 H59B_13 109.5 . . ?
H59A_13 C59_13 H59B_13 109.5 . . ?
C58_13 C59_13 H59C_13 109.5 . . ?
H59A_13 C59_13 H59C_13 109.5 . . ?
H59B_13 C59_13 H59C_13 109.5 . . ?
C58_13 C60_13 H60A_13 109.5 . . ?
C58_13 C60_13 H60B_13 109.5 . . ?
H60A_13 C60_13 H60B_13 109.5 . . ?
C58_13 C60_13 H60C_13 109.5 . . ?
H60A_13 C60_13 H60C_13 109.5 . . ?
H60B_13 C60_13 H60C_13 109.5 . . ?
C58_13 C60_13 H60A_13 109(2) . 6_565 ?
H60A_13 C60_13 H60A_13 38.9 . 6_565 ?
H60B_13 C60_13 H60A_13 73.4 . 6_565 ?
H60C_13 C60_13 H60A_13 137.0 . 6_565 ?
C58_13 C60_13 H60B_13 109.5(4) . 6_565 ?
H60A_13 C60_13 H60B_13 73.4 . 6_565 ?
H60B_13 C60_13 H60B_13 137.0 . 6_565 ?
H60C_13 C60_13 H60B_13 38.9 . 6_565 ?
H60A_13 C60_13 H60B_13 109.5 6_565 6_565 ?
C58_13 C60_13 H60C_13 109.5(17) . 6_565 ?
H60A_13 C60_13 H60C_13 137.0 . 6_565 ?
H60B_13 C60_13 H60C_13 38.9 . 6_565 ?
H60C_13 C60_13 H60C_13 73.4 . 6_565 ?
H60A_13 C60_13 H60C_13 109.4 6_565 6_565 ?
H60B_13 C60_13 H60C_13 109.5 6_565 6_565 ?
 
_refine_diff_density_max    1.083
_refine_diff_density_min   -0.763
_refine_diff_density_rms    0.083




# start Validation Reply Form
_vrf_RINTA01_S4-4
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: (1) The highest resolution of the crystal can only reach about 1.5 
angstrom, whether utilizing the Bruker D8 VENTURE photon II diffractometer 
with Iµs 3.0 microfocus X-ray source or the Shanghai Synchrotron Radiation 
Facility (SSRF). (2) Because of the large number of amorphous solvents and 
highly-disordered counterions existing in the unit cell, which occupy as much 
as 75.1% of the unit cell based on PLATON/SOLV calculation. (3) The inherent 
weak diffraction ability of crystal also might be attributed to the presence of 
isomers.
;
_vrf_THETM01_S4-4
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals of this giant supramolecular assembly diffract very 
weekly in nature, possibly due to a large amount of amorphous solvents 
and highly-disordered counterions existing in the unit cell, which occupy as 
much as 75.1% of the unit cell based on PLATON calculation.
;
_vrf_PLAT020_S4-4
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.327 Report
RESPONSE: The explanation of this problem is the same as the first one.
;
_vrf_PLAT084_S4-4
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: The inherent diffraction ability of the crystal is very weak. Although 
we have tried to cultivate the crystal repeatedly and test using different 
diffraction instruments, even the SSRF, the highest resolution of the data can 
only reach 1.5 angstrom. The weak data diffraction ability is mainly attributed 
to the large cavity containing a large number of amorphous solvents and highly
-disordered counterions, as well as the existence of isomers.
;
# end Validation Reply Form

#==END
 
data_C60@S4-4
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C236 H228 La4 N60 O14, C60, 8(C F3 O3 S)'
_chemical_formula_sum
 'C304 H228 F24 La4 N60 O38 S8' 
_chemical_formula_weight          6597.54

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0034   0.0017
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0066   0.0034
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0114   0.0062
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0180   0.0106
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1265   0.1256
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'La'  'La'  -0.2345   2.4853
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    39.925(8)
_cell_length_b                    41.557(8)
_cell_length_c                    41.117(8)
_cell_angle_alpha                 90
_cell_angle_beta                  95.23(3)
_cell_angle_gamma                 90
_cell_volume                      67935(24)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used      9772
_cell_measurement_theta_min        2.15
_cell_measurement_theta_max       21.88
 
_exptl_crystal_description        sheet
_exptl_crystal_colour             brown
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.290          
_exptl_crystal_F_000              26784
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.1
_exptl_absorpt_coefficient_mu     0.626
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            'Synchrotron'
_diffrn_source                    'SSRF BL17B Beamline'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             86334
_diffrn_reflns_av_unetI/netI      0.0708
_diffrn_reflns_av_R_equivalents   0.0624
_diffrn_reflns_limit_h_min        -30
_diffrn_reflns_limit_h_max        43
_diffrn_reflns_limit_k_min        -45
_diffrn_reflns_limit_k_max        31
_diffrn_reflns_limit_l_min        -45
_diffrn_reflns_limit_l_max        45
_diffrn_reflns_theta_min          0.709
_diffrn_reflns_theta_max          23.019
_diffrn_reflns_theta_full         23.019
_diffrn_measured_fraction_theta_max   0.992
_diffrn_measured_fraction_theta_full  0.992
_diffrn_reflns_Laue_measured_fraction_max    0.992
_diffrn_reflns_Laue_measured_fraction_full   0.992
_diffrn_reflns_point_group_measured_fraction_max   0.992
_diffrn_reflns_point_group_measured_fraction_full  0.992
_reflns_number_total              47409
_reflns_number_gt                 28575
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          47013
_refine_ls_number_parameters      3548
_refine_ls_number_restraints      17225
_refine_ls_R_factor_all           0.1511
_refine_ls_R_factor_gt            0.1210
_refine_ls_wR_factor_ref          0.3921
_refine_ls_wR_factor_gt           0.3635
_refine_ls_goodness_of_fit_ref    1.353
_refine_ls_restrained_S_all       1.346
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1_1 C 0.0265(4) 0.6555(5) 0.1412(5) 0.191(7) Uani 1 1 d . U . . .
H1A_1 H 0.032230 0.669298 0.123827 0.287 Uiso 1 1 calc R U . . .
H1AB_1 H 0.012011 0.666845 0.154675 0.287 Uiso 1 1 calc R U . . .
H1AC_1 H 0.015093 0.636750 0.132153 0.287 Uiso 1 1 calc R U . . .
C2_1 C 0.0599(4) 0.6449(4) 0.1627(5) 0.153(3) Uani 1 1 d . U . . .
C3_1 C 0.0865(3) 0.6282(4) 0.1382(4) 0.137(3) Uani 1 1 d . U . . .
C4_1 C 0.0787(4) 0.6731(4) 0.1771(5) 0.158(4) Uani 1 1 d . U . . .
C5_1 C 0.0549(3) 0.6206(4) 0.1896(4) 0.135(3) Uani 1 1 d . U . . .
C6_1 C 0.0769(4) 0.6290(4) 0.1012(4) 0.153(5) Uani 1 1 d . U . . .
H6A_1 H 0.096721 0.626452 0.089956 0.229 Uiso 1 1 calc R U . . .
H6AB_1 H 0.066406 0.649219 0.095328 0.229 Uiso 1 1 calc R U . . .
H6AC_1 H 0.061452 0.611796 0.095268 0.229 Uiso 1 1 calc R U . . .
C7_1 C 0.0621(5) 0.7091(4) 0.1717(6) 0.198(7) Uani 1 1 d . U . . .
H7A_1 H 0.054939 0.712085 0.148930 0.297 Uiso 1 1 calc R U . . .
H7AB_1 H 0.078552 0.725087 0.178584 0.297 Uiso 1 1 calc R U . . .
H7AC_1 H 0.043104 0.711041 0.184235 0.297 Uiso 1 1 calc R U . . .
C8_1 C 0.0178(3) 0.6122(4) 0.1924(4) 0.155(5) Uani 1 1 d . U . . .
H8A_1 H 0.003792 0.625516 0.177788 0.233 Uiso 1 1 calc R U . . .
H8AB_1 H 0.012540 0.615819 0.214425 0.233 Uiso 1 1 calc R U . . .
H8AC_1 H 0.014005 0.589977 0.186815 0.233 Uiso 1 1 calc R U . . .
C9_1 C 0.0902(2) 0.59525(18) 0.1531(2) 0.129(3) Uani 1 1 d G U . . .
C10_1 C 0.0725(2) 0.59032(19) 0.1802(2) 0.128(3) Uani 1 1 d G U . . .
C11_1 C 0.0712(2) 0.5598(2) 0.19391(19) 0.125(3) Uani 1 1 d G U . . .
H11_1 H 0.059328 0.556520 0.212060 0.150 Uiso 1 1 calc R U . . .
C12_1 C 0.0877(2) 0.53425(17) 0.1805(2) 0.132(3) Uani 1 1 d G U . . .
C13_1 C 0.1054(2) 0.5392(2) 0.1534(2) 0.135(4) Uani 1 1 d G U . . .
H13_1 H 0.116453 0.522073 0.144404 0.162 Uiso 1 1 calc R U . . .
C14_1 C 0.1067(2) 0.5697(2) 0.1397(2) 0.141(4) Uani 1 1 d G U . . .
H14_1 H 0.118576 0.572977 0.121517 0.169 Uiso 1 1 calc R U . . .
C15_1 C 0.0708(2) 0.6371(2) 0.2196(2) 0.133(3) Uani 1 1 d G U . . .
C16_1 C 0.0720(2) 0.62590(18) 0.2515(3) 0.132(3) Uani 1 1 d G U . . .
H16_1 H 0.063801 0.605536 0.255726 0.158 Uiso 1 1 calc R U . . .
C17_1 C 0.0856(3) 0.6451(3) 0.2771(2) 0.139(4) Uani 1 1 d G U . . .
C18_1 C 0.0979(3) 0.6755(2) 0.2708(3) 0.164(4) Uani 1 1 d G U . . .
H18_1 H 0.106939 0.688359 0.287902 0.197 Uiso 1 1 calc R U . . .
C19_1 C 0.0967(3) 0.68676(19) 0.2388(3) 0.170(5) Uani 1 1 d G U . . .
H19_1 H 0.104917 0.707121 0.234617 0.204 Uiso 1 1 calc R U . . .
C20_1 C 0.0831(3) 0.6676(2) 0.2132(2) 0.141(3) Uani 1 1 d G U . . .
C21_1 C 0.11779(19) 0.6481(2) 0.1448(2) 0.130(3) Uani 1 1 d G U . . .
C22_1 C 0.1487(2) 0.64364(19) 0.1323(2) 0.125(3) Uani 1 1 d G U . . .
H22_1 H 0.151930 0.626058 0.118980 0.150 Uiso 1 1 calc R U . . .
C23_1 C 0.17465(18) 0.6654(2) 0.1398(2) 0.118(3) Uani 1 1 d G U . . .
C24_1 C 0.1698(2) 0.6917(2) 0.1597(2) 0.147(4) Uani 1 1 d G U . . .
H24_1 H 0.187153 0.706276 0.164735 0.176 Uiso 1 1 calc R U . . .
C25_1 C 0.1389(3) 0.6962(2) 0.1722(2) 0.149(4) Uani 1 1 d G U . . .
H25_1 H 0.135624 0.713788 0.185536 0.178 Uiso 1 1 calc R U . . .
C26_1 C 0.1129(2) 0.6744(2) 0.1647(3) 0.149(4) Uani 1 1 d G U . . .
N27_1 N 0.08474(18) 0.50329(15) 0.1915(2) 0.124(3) Uani 1 1 d G U . . .
N28_1 N 0.10429(16) 0.4787(2) 0.17854(18) 0.130(3) Uani 1 1 d G U . . .
N29_1 N 0.09671(19) 0.44922(16) 0.1938(2) 0.134(3) Uani 1 1 d G U . . .
C30_1 C 0.0725(2) 0.4557(2) 0.2162(2) 0.127(3) Uani 1 1 d G U . . .
C31_1 C 0.06508(18) 0.4891(2) 0.2147(2) 0.128(3) Uani 1 1 d G U . . .
H31_1 H 0.050008 0.499777 0.226902 0.154 Uiso 1 1 calc R U . . .
N32_1 N 0.07264(17) 0.4001(2) 0.22452(19) 0.125(3) Uani 1 1 d G U . . .
C33_1 C 0.0610(2) 0.43013(18) 0.2332(2) 0.129(3) Uani 1 1 d G U . . .
C34_1 C 0.0415(2) 0.43300(18) 0.2594(2) 0.131(4) Uani 1 1 d G U . . .
H34_1 H 0.033745 0.453096 0.265236 0.157 Uiso 1 1 calc R U . . .
C35_1 C 0.0337(2) 0.4058(2) 0.2769(2) 0.145(4) Uani 1 1 d G U . . .
H35_1 H 0.020643 0.407743 0.294441 0.175 Uiso 1 1 calc R U . . .
C36_1 C 0.0453(2) 0.3758(2) 0.2682(2) 0.149(4) Uani 1 1 d G U . . .
H36_1 H 0.040054 0.357607 0.279922 0.179 Uiso 1 1 calc R U . . .
C37_1 C 0.0648(2) 0.37292(17) 0.2420(2) 0.137(4) Uani 1 1 d G U . . .
C38_1 C 0.0816(4) 0.3446(4) 0.2298(5) 0.156(4) Uani 1 1 d . U . . .
O39_1 O 0.0990(3) 0.3458(2) 0.2079(3) 0.151(3) Uani 1 1 d . U . . .
N40_1 N 0.0793(4) 0.3176(3) 0.2446(5) 0.201(5) Uani 1 1 d D U . . .
H40_1 H 0.066079 0.317212 0.259940 0.242 Uiso 1 1 calc R U . . .
C41_1 C 0.0966(5) 0.2869(4) 0.2385(7) 0.231(7) Uani 1 1 d D U . . .
H41_1 H 0.099253 0.286350 0.215011 0.278 Uiso 1 1 calc R U . . .
C42_1 C 0.1337(6) 0.2874(5) 0.2565(7) 0.236(9) Uani 1 1 d D U . . .
H42A_1 H 0.145896 0.268940 0.249870 0.354 Uiso 1 1 calc R U . . .
H42B_1 H 0.132502 0.286813 0.279661 0.354 Uiso 1 1 calc R U . . .
H42C_1 H 0.145001 0.306643 0.250670 0.354 Uiso 1 1 calc R U . . .
C43_1 C 0.0702(8) 0.2597(5) 0.2449(9) 0.306(12) Uani 1 1 d D U . . .
H43A_1 H 0.065231 0.247261 0.225398 0.459 Uiso 1 1 calc R U . . .
H43B_1 H 0.049866 0.269499 0.251014 0.459 Uiso 1 1 calc R U . . .
H43C_1 H 0.079341 0.245932 0.262225 0.459 Uiso 1 1 calc R U . . .
N44_1 N 0.20390(15) 0.66258(19) 0.12606(18) 0.116(2) Uani 1 1 d G U . . .
N45_1 N 0.22940(19) 0.68549(16) 0.13530(15) 0.116(3) Uani 1 1 d G U . . .
N46_1 N 0.25651(15) 0.68013(17) 0.11588(18) 0.111(2) Uani 1 1 d G U . . .
C47_1 C 0.24776(19) 0.65391(18) 0.09463(16) 0.109(3) Uani 1 1 d G U . . .
C48_1 C 0.2153(2) 0.64306(16) 0.10093(19) 0.119(3) Uani 1 1 d G U . . .
H48_1 H 0.203461 0.626148 0.090432 0.142 Uiso 1 1 calc R U . . .
N49_1 N 0.29756(17) 0.66561(13) 0.07153(13) 0.096(2) Uani 1 1 d G U . . .
C50_1 C 0.27052(15) 0.64469(17) 0.07255(15) 0.101(2) Uani 1 1 d G U . . .
C51_1 C 0.26816(17) 0.61760(15) 0.05264(19) 0.114(3) Uani 1 1 d G U . . .
H51_1 H 0.250069 0.603595 0.053322 0.137 Uiso 1 1 calc R U . . .
C52_1 C 0.2929(2) 0.61143(13) 0.03172(17) 0.117(3) Uani 1 1 d G U . . .
H52_1 H 0.291279 0.593305 0.018403 0.140 Uiso 1 1 calc R U . . .
C53_1 C 0.31990(18) 0.63236(17) 0.03071(15) 0.106(3) Uani 1 1 d G U . . .
H53_1 H 0.336419 0.628232 0.016708 0.127 Uiso 1 1 calc R U . . .
C54_1 C 0.32225(14) 0.65945(15) 0.05061(16) 0.097(2) Uani 1 1 d G U . . .
C55_1 C 0.3475(3) 0.6850(3) 0.0513(3) 0.098(2) Uani 1 1 d . U . . .
O56_1 O 0.34964(19) 0.70456(17) 0.07399(18) 0.1055(19) Uani 1 1 d . U . . .
N57_1 N 0.3665(2) 0.6878(2) 0.0271(2) 0.116(3) Uani 1 1 d . U . . .
H57_1 H 0.365436 0.672524 0.012856 0.139 Uiso 1 1 calc R U . . .
C58_1 C 0.3906(4) 0.7160(3) 0.0217(4) 0.136(4) Uani 1 1 d D U . . .
H58_1 H 0.401628 0.710872 0.002038 0.163 Uiso 1 1 calc R U . . .
C59_1 C 0.3693(4) 0.7443(3) 0.0136(4) 0.155(5) Uani 1 1 d D U . . .
H59A_1 H 0.378103 0.756115 -0.003762 0.233 Uiso 1 1 calc R U . . .
H59B_1 H 0.369093 0.757859 0.032516 0.233 Uiso 1 1 calc R U . . .
H59C_1 H 0.346784 0.737411 0.006849 0.233 Uiso 1 1 calc R U . . .
C60_1 C 0.4169(5) 0.7156(5) 0.0491(5) 0.193(7) Uani 1 1 d D U . . .
H60A_1 H 0.422629 0.693778 0.054703 0.290 Uiso 1 1 calc R U . . .
H60B_1 H 0.408880 0.726274 0.067564 0.290 Uiso 1 1 calc R U . . .
H60C_1 H 0.436503 0.726615 0.042806 0.290 Uiso 1 1 calc R U . . .
N61_1 N 0.0852(2) 0.6368(2) 0.30957(18) 0.142(3) Uani 1 1 d G U . . .
N62_1 N 0.1008(2) 0.6569(2) 0.3345(3) 0.154(4) Uani 1 1 d G U . . .
N63_1 N 0.0920(3) 0.6452(3) 0.3650(2) 0.161(4) Uani 1 1 d G U . . .
C64_1 C 0.0710(3) 0.6179(2) 0.3590(2) 0.151(4) Uani 1 1 d G U . . .
C65_1 C 0.0667(2) 0.6127(2) 0.3247(3) 0.141(4) Uani 1 1 d G U . . .
H65_1 H 0.054103 0.596409 0.314079 0.169 Uiso 1 1 calc R U . . .
N66_1 N 0.0631(2) 0.6237(2) 0.4150(3) 0.151(4) Uani 1 1 d G U . . .
C67_1 C 0.0578(3) 0.6066(3) 0.3860(2) 0.152(4) Uani 1 1 d G U . . .
C68_1 C 0.0399(3) 0.5779(3) 0.3851(3) 0.173(5) Uani 1 1 d G U . . .
H68_1 H 0.036344 0.566402 0.365688 0.208 Uiso 1 1 calc R U . . .
C69_1 C 0.0272(3) 0.5664(2) 0.4133(4) 0.192(5) Uani 1 1 d G U . . .
H69_1 H 0.015157 0.547176 0.412662 0.230 Uiso 1 1 calc R U . . .
C70_1 C 0.0325(3) 0.5835(3) 0.4423(3) 0.193(5) Uani 1 1 d G U . . .
H70_1 H 0.023967 0.575820 0.461118 0.232 Uiso 1 1 calc R U . . .
C71_1 C 0.0504(3) 0.6122(3) 0.4432(2) 0.171(5) Uani 1 1 d G U . . .
C72_1 C 0.0603(6) 0.6350(6) 0.4706(6) 0.181(5) Uani 1 1 d . U . . .
O73_1 O 0.0795(4) 0.6571(3) 0.4696(3) 0.179(4) Uani 1 1 d . U . . .
N74_1 N 0.0440(4) 0.6265(5) 0.4974(4) 0.200(5) Uani 1 1 d . U . . .
H74_1 H 0.030424 0.610369 0.496573 0.240 Uiso 1 1 calc R U . . .
C75_1 C 0.0504(7) 0.6466(7) 0.5289(5) 0.216(7) Uani 1 1 d . U . . .
H75_1 H 0.071609 0.658243 0.527693 0.259 Uiso 1 1 calc R U . . .
C76_1 C 0.0238(8) 0.6705(7) 0.5328(6) 0.250(10) Uani 1 1 d . U . . .
H76A_1 H 0.021981 0.684766 0.514320 0.376 Uiso 1 1 calc R U . . .
H76B_1 H 0.029404 0.682703 0.552365 0.376 Uiso 1 1 calc R U . . .
H76C_1 H 0.002775 0.659686 0.534211 0.376 Uiso 1 1 calc R U . . .
C77_1 C 0.0558(6) 0.6219(7) 0.5556(5) 0.229(9) Uani 1 1 d . U . . .
H77A_1 H 0.034427 0.615355 0.562335 0.343 Uiso 1 1 calc R U . . .
H77B_1 H 0.069174 0.631104 0.573864 0.343 Uiso 1 1 calc R U . . .
H77C_1 H 0.067194 0.603585 0.547680 0.343 Uiso 1 1 calc R U . . .
C1_2 C 0.3757(5) 0.7308(3) 0.3987(3) 0.171(6) Uani 1 1 d D U . . .
H1A_2 H 0.381955 0.749170 0.386452 0.256 Uiso 1 1 calc R U . . .
H1AB_2 H 0.395193 0.722369 0.411206 0.256 Uiso 1 1 calc R U . . .
H1AC_2 H 0.359292 0.737115 0.413167 0.256 Uiso 1 1 calc R U . . .
C2_2 C 0.3608(4) 0.7051(3) 0.3754(3) 0.142(3) Uani 1 1 d D U . . .
C3_2 C 0.3285(4) 0.7169(3) 0.3534(3) 0.135(3) Uani 1 1 d . U . . .
C4_2 C 0.3878(4) 0.6923(3) 0.3507(3) 0.133(3) Uani 1 1 d . U . . .
C5_2 C 0.3496(4) 0.6727(3) 0.3939(3) 0.134(3) Uani 1 1 d . U . . .
C6_2 C 0.3203(5) 0.7531(3) 0.3557(3) 0.167(6) Uani 1 1 d . U . . .
H6A_2 H 0.336789 0.765394 0.345457 0.251 Uiso 1 1 calc R U . . .
H6AB_2 H 0.320727 0.759239 0.378295 0.251 Uiso 1 1 calc R U . . .
H6AC_2 H 0.298406 0.757249 0.344952 0.251 Uiso 1 1 calc R U . . .
C7_2 C 0.4205(5) 0.7085(4) 0.3497(4) 0.166(5) Uani 1 1 d . U . . .
H7A_2 H 0.438193 0.692793 0.352106 0.250 Uiso 1 1 calc R U . . .
H7AB_2 H 0.423489 0.723786 0.367243 0.250 Uiso 1 1 calc R U . . .
H7AC_2 H 0.421082 0.719411 0.329232 0.250 Uiso 1 1 calc R U . . .
C8_2 C 0.3588(5) 0.6747(3) 0.4326(3) 0.160(6) Uani 1 1 d . U . . .
H8A_2 H 0.382460 0.678621 0.437077 0.241 Uiso 1 1 calc R U . . .
H8AB_2 H 0.353029 0.654789 0.442446 0.241 Uiso 1 1 calc R U . . .
H8AC_2 H 0.346400 0.691972 0.441353 0.241 Uiso 1 1 calc R U . . .
C9_2 C 0.3004(3) 0.69684(18) 0.36588(18) 0.134(3) Uani 1 1 d G U . . .
C10_2 C 0.3123(2) 0.6719(2) 0.3863(2) 0.130(3) Uani 1 1 d G U . . .
C11_2 C 0.2898(3) 0.65199(17) 0.40054(18) 0.142(4) Uani 1 1 d G U . . .
H11_2 H 0.297784 0.635299 0.414200 0.171 Uiso 1 1 calc R U . . .
C12_2 C 0.2554(2) 0.65702(19) 0.3944(2) 0.136(4) Uani 1 1 d G U . . .
H12_2 H 0.240348 0.643691 0.403888 0.163 Uiso 1 1 calc R U . . .
C13_2 C 0.2435(2) 0.6820(2) 0.3739(2) 0.141(3) Uani 1 1 d G U . . .
C14_2 C 0.2660(3) 0.70187(17) 0.35970(18) 0.141(4) Uani 1 1 d G U . . .
H14_2 H 0.258079 0.718560 0.346035 0.169 Uiso 1 1 calc R U . . .
N15_2 N 0.2092(2) 0.6901(2) 0.3711(2) 0.146(3) Uani 1 1 d G U . . .
N16_2 N 0.1886(3) 0.67302(19) 0.3916(2) 0.154(4) Uani 1 1 d G U . . .
N17_2 N 0.1553(2) 0.6851(2) 0.3859(3) 0.159(4) Uani 1 1 d G U . . .
C18_2 C 0.1553(3) 0.7097(3) 0.3619(3) 0.166(4) Uani 1 1 d G U . . .
C19_2 C 0.1886(3) 0.7128(2) 0.3528(2) 0.175(5) Uani 1 1 d G U . . .
H19_2 H 0.195730 0.727121 0.337455 0.210 Uiso 1 1 calc R U . . .
N20_2 N 0.0988(4) 0.7211(2) 0.3744(2) 0.182(4) Uani 1 1 d G U . . .
C21_2 C 0.1249(3) 0.7283(3) 0.3555(3) 0.182(5) Uani 1 1 d G U . . .
C22_2 C 0.1199(4) 0.7502(3) 0.3299(3) 0.207(6) Uani 1 1 d G U . . .
H22_2 H 0.137419 0.754926 0.317246 0.248 Uiso 1 1 calc R U . . .
C23_2 C 0.0888(4) 0.7649(3) 0.3233(3) 0.219(6) Uani 1 1 d G U . . .
H23_2 H 0.085479 0.779559 0.306210 0.262 Uiso 1 1 calc R U . . .
C24_2 C 0.0627(3) 0.7578(3) 0.3422(4) 0.218(6) Uani 1 1 d G U . . .
H24_2 H 0.041837 0.767664 0.337816 0.262 Uiso 1 1 calc R U . . .
C25_2 C 0.0676(3) 0.7359(3) 0.3678(3) 0.190(5) Uani 1 1 d G U . . .
C26_2 C 0.0448(5) 0.7255(6) 0.3933(6) 0.192(5) Uani 1 1 d D U . . .
O27_2 O 0.0491(4) 0.7004(3) 0.4082(3) 0.185(4) Uani 1 1 d . U . . .
N28_2 N 0.0159(5) 0.7442(4) 0.3959(4) 0.207(5) Uani 1 1 d D U . . .
H28_2 H 0.011625 0.760094 0.382743 0.249 Uiso 1 1 calc R U . . .
C29_2 C -0.0068(5) 0.7373(5) 0.4203(5) 0.219(7) Uani 1 1 d D U . . .
H29_2 H -0.010161 0.713994 0.422200 0.263 Uiso 1 1 calc R U . . .
C30_2 C 0.0110(5) 0.7507(6) 0.4517(5) 0.217(8) Uani 1 1 d D U . . .
H30A_2 H 0.034911 0.750102 0.450368 0.325 Uiso 1 1 calc R U . . .
H30B_2 H 0.005385 0.738018 0.469874 0.325 Uiso 1 1 calc R U . . .
H30C_2 H 0.004053 0.772576 0.454521 0.325 Uiso 1 1 calc R U . . .
C31_2 C -0.0406(6) 0.7545(8) 0.4116(7) 0.292(12) Uani 1 1 d D U . . .
H31A_2 H -0.040618 0.764014 0.390357 0.438 Uiso 1 1 calc R U . . .
H31B_2 H -0.043533 0.770916 0.427476 0.438 Uiso 1 1 calc R U . . .
H31C_2 H -0.058577 0.739158 0.411591 0.438 Uiso 1 1 calc R U . . .
C32_2 C 0.3686(2) 0.64607(16) 0.38093(19) 0.123(3) Uani 1 1 d G U . . .
C33_2 C 0.3907(2) 0.65664(14) 0.3590(2) 0.125(3) Uani 1 1 d G U . . .
C34_2 C 0.4123(2) 0.6349(2) 0.34580(19) 0.139(4) Uani 1 1 d G U . . .
H34_2 H 0.427074 0.642004 0.331123 0.166 Uiso 1 1 calc R U . . .
C35_2 C 0.4117(2) 0.60264(19) 0.3546(2) 0.132(4) Uani 1 1 d G U . . .
H35_2 H 0.426095 0.588114 0.345738 0.158 Uiso 1 1 calc R U . . .
C36_2 C 0.3896(2) 0.59207(13) 0.37650(19) 0.116(3) Uani 1 1 d G U . . .
C37_2 C 0.3680(2) 0.61378(18) 0.38969(17) 0.119(3) Uani 1 1 d G U . . .
H37_2 H 0.353250 0.606707 0.404372 0.143 Uiso 1 1 calc R U . . .
N38_2 N 0.39070(18) 0.56184(12) 0.38772(16) 0.111(2) Uani 1 1 d G U . . .
N39_2 N 0.41085(17) 0.53946(16) 0.37214(14) 0.114(2) Uani 1 1 d G U . . .
N40_2 N 0.41136(16) 0.51020(13) 0.39003(17) 0.105(2) Uani 1 1 d G U . . .
C41_2 C 0.39152(19) 0.51450(15) 0.41666(15) 0.100(3) Uani 1 1 d G U . . .
C42_2 C 0.37875(18) 0.54641(17) 0.41523(15) 0.107(3) Uani 1 1 d G U . . .
H42_2 H 0.364974 0.555599 0.429757 0.129 Uiso 1 1 calc R U . . .
N43_2 N 0.40869(13) 0.46324(14) 0.43267(12) 0.0902(19) Uani 1 1 d G U . . .
C44_2 C 0.38851(16) 0.48968(12) 0.43780(14) 0.090(2) Uani 1 1 d G U . . .
C45_2 C 0.36568(15) 0.48833(13) 0.46135(16) 0.102(3) Uani 1 1 d G U . . .
H45_2 H 0.352176 0.506018 0.464782 0.123 Uiso 1 1 calc R U . . .
C46_2 C 0.36304(15) 0.46054(16) 0.47976(13) 0.095(2) Uani 1 1 d G U . . .
H46_2 H 0.347761 0.459643 0.495512 0.114 Uiso 1 1 calc R U . . .
C47_2 C 0.38322(16) 0.43411(13) 0.47463(14) 0.092(2) Uani 1 1 d G U . . .
H47_2 H 0.381449 0.415516 0.486945 0.110 Uiso 1 1 calc R U . . .
C48_2 C 0.40605(14) 0.43545(12) 0.45108(14) 0.090(2) Uani 1 1 d G U . . .
C49_2 C 0.4296(3) 0.4113(3) 0.4435(3) 0.101(3) Uani 1 1 d . U . . .
O50_2 O 0.4429(2) 0.41215(17) 0.41545(19) 0.114(2) Uani 1 1 d . U . . .
N51_2 N 0.4374(2) 0.3878(2) 0.4652(2) 0.110(2) Uani 1 1 d . U . . .
H51_2 H 0.427104 0.387013 0.482654 0.132 Uiso 1 1 calc R U . . .
C52_2 C 0.4634(3) 0.3626(3) 0.4601(4) 0.135(4) Uani 1 1 d D U . . .
H52_2 H 0.465736 0.358124 0.436980 0.162 Uiso 1 1 calc R U . . .
C53_2 C 0.4973(4) 0.3708(5) 0.4800(7) 0.259(10) Uani 1 1 d D U . . .
H53A_2 H 0.508487 0.351215 0.487008 0.389 Uiso 1 1 calc R U . . .
H53B_2 H 0.493059 0.383442 0.498686 0.389 Uiso 1 1 calc R U . . .
H53C_2 H 0.511276 0.382742 0.466493 0.389 Uiso 1 1 calc R U . . .
C54_2 C 0.4501(5) 0.3334(4) 0.4788(6) 0.245(9) Uani 1 1 d D U . . .
H54A_2 H 0.426815 0.336718 0.481855 0.368 Uiso 1 1 calc R U . . .
H54B_2 H 0.462818 0.331467 0.499657 0.368 Uiso 1 1 calc R U . . .
H54C_2 H 0.452523 0.314152 0.466368 0.368 Uiso 1 1 calc R U . . .
C55_2 C 0.3344(2) 0.70831(17) 0.31914(13) 0.115(3) Uani 1 1 d G U . . .
C56_2 C 0.31426(17) 0.71391(16) 0.29032(17) 0.115(3) Uani 1 1 d G U . . .
H56_2 H 0.293081 0.723074 0.291003 0.138 Uiso 1 1 calc R U . . .
C57_2 C 0.32575(19) 0.70582(17) 0.26047(13) 0.104(3) Uani 1 1 d G U . . .
C58_2 C 0.35740(19) 0.69213(18) 0.25944(14) 0.113(3) Uani 1 1 d G U . . .
H58_2 H 0.365084 0.686715 0.239477 0.136 Uiso 1 1 calc R U . . .
C59_2 C 0.37756(16) 0.68653(18) 0.28826(19) 0.122(3) Uani 1 1 d G U . . .
H59_2 H 0.398734 0.677366 0.287576 0.146 Uiso 1 1 calc R U . . .
C60_2 C 0.3661(2) 0.69462(18) 0.31811(14) 0.120(3) Uani 1 1 d G U . . .
N61_2 N 0.30696(18) 0.71263(16) 0.23251(11) 0.104(2) Uani 1 1 d G U . . .
N62_2 N 0.31831(16) 0.70026(16) 0.20325(15) 0.118(3) Uani 1 1 d G U . . .
N63_2 N 0.29881(19) 0.71464(18) 0.17650(11) 0.112(3) Uani 1 1 d G U . . .
C64_2 C 0.27541(17) 0.73589(16) 0.18922(15) 0.098(3) Uani 1 1 d G U . . .
C65_2 C 0.28044(18) 0.73465(16) 0.22384(14) 0.105(3) Uani 1 1 d G U . . .
H65_2 H 0.268469 0.746230 0.238291 0.126 Uiso 1 1 calc R U . . .
N66_2 N 0.26405(14) 0.75352(16) 0.13582(15) 0.101(2) Uani 1 1 d G U . . .
C67_2 C 0.25435(18) 0.75358(16) 0.16744(13) 0.107(3) Uani 1 1 d G U . . .
C68_2 C 0.2257(2) 0.77029(19) 0.17447(14) 0.117(3) Uani 1 1 d G U . . .
H68_2 H 0.219231 0.770334 0.195628 0.140 Uiso 1 1 calc R U . . .
C69_2 C 0.20680(17) 0.7869(2) 0.14989(19) 0.130(4) Uani 1 1 d G U . . .
H69_2 H 0.187652 0.798124 0.154590 0.156 Uiso 1 1 calc R U . . .
C70_2 C 0.21650(19) 0.78688(19) 0.11827(16) 0.125(3) Uani 1 1 d G U . . .
H70_2 H 0.203845 0.798023 0.101817 0.150 Uiso 1 1 calc R U . . .
C71_2 C 0.24513(18) 0.77017(18) 0.11124(12) 0.107(3) Uani 1 1 d G U . . .
C72_2 C 0.2593(3) 0.7687(3) 0.0792(3) 0.103(3) Uani 1 1 d . U . . .
O73_2 O 0.28183(19) 0.74858(18) 0.07488(17) 0.109(2) Uani 1 1 d . U . . .
N74_2 N 0.2484(2) 0.7889(2) 0.0554(2) 0.104(2) Uani 1 1 d . U . . .
H74_2 H 0.232361 0.801957 0.058752 0.125 Uiso 1 1 calc R U . . .
C75_2 C 0.2624(3) 0.7897(3) 0.0243(3) 0.110(3) Uani 1 1 d . U . . .
H75_2 H 0.269586 0.767749 0.019771 0.132 Uiso 1 1 calc R U . . .
C76_2 C 0.2360(4) 0.7987(4) -0.0025(3) 0.141(4) Uani 1 1 d . U . . .
H76A_2 H 0.244224 0.794615 -0.023284 0.211 Uiso 1 1 calc R U . . .
H76B_2 H 0.230669 0.821167 -0.000785 0.211 Uiso 1 1 calc R U . . .
H76C_2 H 0.216065 0.786162 -0.000495 0.211 Uiso 1 1 calc R U . . .
C77_2 C 0.2936(4) 0.8107(4) 0.0260(4) 0.161(5) Uani 1 1 d . U . . .
H77A_2 H 0.302668 0.810656 0.005222 0.241 Uiso 1 1 calc R U . . .
H77B_2 H 0.310038 0.802395 0.042388 0.241 Uiso 1 1 calc R U . . .
H77C_2 H 0.287764 0.832282 0.031619 0.241 Uiso 1 1 calc R U . . .
C1_3 C 0.3771(3) 0.4484(3) 0.0974(3) 0.149(5) Uani 1 1 d D U . . .
H1A_3 H 0.368677 0.427525 0.090833 0.223 Uiso 1 1 calc R U . . .
H1AB_3 H 0.400499 0.446856 0.104838 0.223 Uiso 1 1 calc R U . . .
H1AC_3 H 0.374194 0.462894 0.079185 0.223 Uiso 1 1 calc R U . . .
C2_3 C 0.3577(3) 0.4610(3) 0.1250(3) 0.110(3) Uani 1 1 d D U . . .
C3_3 C 0.3751(3) 0.4889(2) 0.1464(2) 0.098(2) Uani 1 1 d D U . . .
C4_3 C 0.3208(3) 0.4746(3) 0.1100(3) 0.118(3) Uani 1 1 d D U . . .
C5_3 C 0.3486(3) 0.4321(3) 0.1492(3) 0.105(3) Uani 1 1 d D U . . .
C6_3 C 0.4110(3) 0.4977(2) 0.1390(2) 0.110(3) Uani 1 1 d D U . . .
H6A_3 H 0.418190 0.483236 0.122823 0.165 Uiso 1 1 calc R U . . .
H6AB_3 H 0.425834 0.495927 0.158636 0.165 Uiso 1 1 calc R U . . .
H6AC_3 H 0.411283 0.519349 0.130978 0.165 Uiso 1 1 calc R U . . .
C7_3 C 0.3122(4) 0.4716(4) 0.0729(3) 0.141(4) Uani 1 1 d . U . . .
H7A_3 H 0.327615 0.484355 0.061777 0.211 Uiso 1 1 calc R U . . .
H7AB_3 H 0.289648 0.479133 0.067242 0.211 Uiso 1 1 calc R U . . .
H7AC_3 H 0.313857 0.449495 0.066501 0.211 Uiso 1 1 calc R U . . .
C8_3 C 0.3629(4) 0.3995(3) 0.1420(4) 0.134(4) Uani 1 1 d . U . . .
H8A_3 H 0.355682 0.393540 0.119875 0.201 Uiso 1 1 calc R U . . .
H8AB_3 H 0.354966 0.383874 0.156659 0.201 Uiso 1 1 calc R U . . .
H8AC_3 H 0.386971 0.400416 0.144783 0.201 Uiso 1 1 calc R U . . .
C9_3 C 0.37513(17) 0.47570(16) 0.18143(12) 0.094(2) Uani 1 1 d DG U . . .
C10_3 C 0.36036(18) 0.44547(16) 0.18241(14) 0.102(3) Uani 1 1 d G U . . .
C11_3 C 0.35970(19) 0.42946(14) 0.21203(17) 0.118(3) Uani 1 1 d G U . . .
H11_3 H 0.349824 0.409228 0.212682 0.142 Uiso 1 1 calc R U . . .
C12_3 C 0.3738(2) 0.44368(17) 0.24066(13) 0.122(3) Uani 1 1 d G U . . .
H12_3 H 0.373372 0.432968 0.260479 0.146 Uiso 1 1 calc R U . . .
C13_3 C 0.38858(18) 0.47391(16) 0.23968(12) 0.102(3) Uani 1 1 d G U . . .
C14_3 C 0.38924(17) 0.48992(13) 0.21007(16) 0.095(2) Uani 1 1 d G U . . .
H14_3 H 0.399122 0.510149 0.209413 0.114 Uiso 1 1 calc R U . . .
N15_3 N 0.40664(17) 0.48477(18) 0.26628(12) 0.109(2) Uani 1 1 d G U . . .
N16_3 N 0.40252(16) 0.46878(16) 0.29618(15) 0.114(3) Uani 1 1 d G U . . .
N17_3 N 0.42586(18) 0.48217(19) 0.32062(12) 0.118(3) Uani 1 1 d G U . . .
C18_3 C 0.44439(18) 0.50644(18) 0.30583(16) 0.114(3) Uani 1 1 d G U . . .
C19_3 C 0.43251(19) 0.50805(18) 0.27225(15) 0.115(3) Uani 1 1 d G U . . .
H19_3 H 0.440304 0.521909 0.256863 0.138 Uiso 1 1 calc R U . . .
N20_3 N 0.47593(16) 0.51084(14) 0.35640(15) 0.105(2) Uani 1 1 d G U . . .
C21_3 C 0.46913(17) 0.52239(18) 0.32476(14) 0.111(3) Uani 1 1 d G U . . .
C22_3 C 0.4851(2) 0.55001(19) 0.31499(15) 0.131(4) Uani 1 1 d G U . . .
H22_3 H 0.480553 0.557738 0.293820 0.157 Uiso 1 1 calc R U . . .
C23_3 C 0.5079(2) 0.56608(17) 0.3369(2) 0.136(4) Uani 1 1 d G U . . .
H23_3 H 0.518551 0.584566 0.330330 0.163 Uiso 1 1 calc R U . . .
C24_3 C 0.51466(19) 0.55454(18) 0.36850(18) 0.126(4) Uani 1 1 d G U . . .
H24_3 H 0.529896 0.565290 0.383140 0.151 Uiso 1 1 calc R U . . .
C25_3 C 0.49870(18) 0.52691(18) 0.37827(13) 0.107(3) Uani 1 1 d G U . . .
C26_3 C 0.5011(3) 0.5129(3) 0.4110(3) 0.122(3) Uani 1 1 d . U . . .
O27_3 O 0.4833(2) 0.4905(2) 0.41734(18) 0.126(3) Uani 1 1 d . U . . .
N28_3 N 0.5242(3) 0.5244(3) 0.4333(3) 0.149(4) Uani 1 1 d . U . . .
H28_3 H 0.536911 0.539689 0.427672 0.179 Uiso 1 1 calc R U . . .
C29_3 C 0.5290(4) 0.5126(5) 0.4663(4) 0.177(5) Uani 1 1 d D U . . .
H29_3 H 0.512520 0.495787 0.469835 0.212 Uiso 1 1 calc R U . . .
C30_3 C 0.5243(5) 0.5420(5) 0.4889(5) 0.206(7) Uani 1 1 d D U . . .
H30A_3 H 0.532526 0.561047 0.479123 0.310 Uiso 1 1 calc R U . . .
H30B_3 H 0.536562 0.538426 0.509741 0.310 Uiso 1 1 calc R U . . .
H30C_3 H 0.500828 0.544562 0.491699 0.310 Uiso 1 1 calc R U . . .
C31_3 C 0.5653(5) 0.4992(7) 0.4729(5) 0.234(9) Uani 1 1 d D U . . .
H31A_3 H 0.571410 0.488022 0.453891 0.351 Uiso 1 1 calc R U . . .
H31B_3 H 0.566296 0.484715 0.491095 0.351 Uiso 1 1 calc R U . . .
H31C_3 H 0.580630 0.516748 0.477757 0.351 Uiso 1 1 calc R U . . .
C32_3 C 0.35083(16) 0.51688(14) 0.14019(16) 0.100(2) Uani 1 1 d DG U . . .
C33_3 C 0.35676(14) 0.54861(16) 0.14977(15) 0.096(2) Uani 1 1 d G U . . .
H33_3 H 0.376189 0.553899 0.162886 0.115 Uiso 1 1 calc R U . . .
C34_3 C 0.33364(18) 0.57243(12) 0.13973(17) 0.099(2) Uani 1 1 d G U . . .
C35_3 C 0.30460(16) 0.56452(15) 0.12012(18) 0.109(3) Uani 1 1 d G U . . .
H35_3 H 0.289133 0.580455 0.113406 0.131 Uiso 1 1 calc R U . . .
C36_3 C 0.29867(16) 0.53280(17) 0.11054(17) 0.116(3) Uani 1 1 d G U . . .
H36_3 H 0.279237 0.527506 0.097424 0.140 Uiso 1 1 calc R U . . .
C37_3 C 0.32178(19) 0.50898(13) 0.12058(17) 0.108(3) Uani 1 1 d G U . . .
N38_3 N 0.34044(17) 0.60385(12) 0.14564(16) 0.098(2) Uani 1 1 d G U . . .
N39_3 N 0.31654(13) 0.62798(15) 0.13554(15) 0.106(2) Uani 1 1 d G U . . .
N40_3 N 0.33237(17) 0.65841(12) 0.14041(17) 0.108(2) Uani 1 1 d G U . . .
C41_3 C 0.36606(16) 0.65309(15) 0.1535(2) 0.113(3) Uani 1 1 d G U . . .
C42_3 C 0.37105(14) 0.61937(16) 0.1568(2) 0.113(3) Uani 1 1 d G U . . .
H42_3 H 0.390873 0.609226 0.164757 0.136 Uiso 1 1 calc R U . . .
N43_3 N 0.37266(17) 0.70852(18) 0.1498(2) 0.123(3) Uani 1 1 d G U . . .
C44_3 C 0.3862(2) 0.67880(15) 0.1593(3) 0.126(3) Uani 1 1 d G U . . .
C45_3 C 0.4186(2) 0.67696(17) 0.1748(3) 0.186(6) Uani 1 1 d G U . . .
H45_3 H 0.427693 0.657077 0.181119 0.223 Uiso 1 1 calc R U . . .
C46_3 C 0.4374(2) 0.7048(2) 0.1808(4) 0.213(6) Uani 1 1 d G U . . .
H46_3 H 0.459073 0.703596 0.191139 0.256 Uiso 1 1 calc R U . . .
C47_3 C 0.4238(2) 0.73454(18) 0.1713(4) 0.204(6) Uani 1 1 d G U . . .
H47_3 H 0.436415 0.753191 0.175310 0.245 Uiso 1 1 calc R U . . .
C48_3 C 0.3915(2) 0.73639(15) 0.1558(3) 0.151(4) Uani 1 1 d G U . . .
C49_3 C 0.3732(4) 0.7648(3) 0.1423(3) 0.121(3) Uani 1 1 d . U . . .
O50_3 O 0.3430(2) 0.76315(18) 0.1297(2) 0.115(2) Uani 1 1 d . U . . .
N51_3 N 0.3875(3) 0.7925(3) 0.1458(4) 0.161(4) Uani 1 1 d . U . . .
H51_3 H 0.408152 0.793456 0.153639 0.193 Uiso 1 1 calc R U . . .
C52_3 C 0.3698(6) 0.8227(4) 0.1368(5) 0.194(6) Uani 1 1 d D U . . .
H52_3 H 0.345541 0.820984 0.138612 0.233 Uiso 1 1 calc R U . . .
C53_3 C 0.3778(7) 0.8286(5) 0.1008(6) 0.233(9) Uani 1 1 d D U . . .
H53A_3 H 0.366873 0.812428 0.086893 0.350 Uiso 1 1 calc R U . . .
H53B_3 H 0.401642 0.827512 0.099509 0.350 Uiso 1 1 calc R U . . .
H53C_3 H 0.369729 0.849479 0.093765 0.350 Uiso 1 1 calc R U . . .
C54_3 C 0.3850(5) 0.8509(4) 0.1559(7) 0.230(9) Uani 1 1 d D U . . .
H54A_3 H 0.407265 0.854776 0.149818 0.344 Uiso 1 1 calc R U . . .
H54B_3 H 0.386007 0.846177 0.178847 0.344 Uiso 1 1 calc R U . . .
H54C_3 H 0.371352 0.869655 0.151285 0.344 Uiso 1 1 calc R U . . .
C55_3 C 0.31075(13) 0.43044(17) 0.14673(18) 0.102(3) Uani 1 1 d G U . . .
C56_3 C 0.29562(18) 0.45512(16) 0.12787(16) 0.104(3) Uani 1 1 d G U . . .
C57_3 C 0.26090(18) 0.45896(15) 0.12572(17) 0.107(3) Uani 1 1 d G U . . .
H57_3 H 0.250784 0.475467 0.113104 0.128 Uiso 1 1 calc R U . . .
C58_3 C 0.24131(13) 0.43812(18) 0.14244(19) 0.108(3) Uani 1 1 d G U . . .
C59_3 C 0.25644(16) 0.41345(16) 0.16130(18) 0.109(3) Uani 1 1 d G U . . .
H59_3 H 0.243333 0.399504 0.172483 0.131 Uiso 1 1 calc R U . . .
C60_3 C 0.29116(17) 0.40961(15) 0.16344(17) 0.106(3) Uani 1 1 d G U . . .
H60_3 H 0.301278 0.393098 0.176061 0.128 Uiso 1 1 calc R U . . .
N61_3 N 0.20809(14) 0.44145(19) 0.13983(19) 0.119(3) Uani 1 1 d G U . . .
N62_3 N 0.18931(18) 0.42548(17) 0.16272(16) 0.120(3) Uani 1 1 d G U . . .
N63_3 N 0.15461(15) 0.42991(19) 0.1528(2) 0.122(3) Uani 1 1 d G U . . .
C64_3 C 0.15195(17) 0.4486(2) 0.1238(2) 0.129(3) Uani 1 1 d G U . . .
C65_3 C 0.1850(2) 0.45574(19) 0.11576(18) 0.128(3) Uani 1 1 d G U . . .
H65_3 H 0.190542 0.467684 0.097886 0.154 Uiso 1 1 calc R U . . .
N66_3 N 0.0945(2) 0.4368(2) 0.1201(2) 0.140(3) Uani 1 1 d G U . . .
C67_3 C 0.12019(17) 0.4544(2) 0.1080(2) 0.140(4) Uani 1 1 d G U . . .
C68_3 C 0.1126(2) 0.4781(2) 0.0846(3) 0.158(4) Uani 1 1 d G U . . .
H68_3 H 0.129862 0.489887 0.076529 0.189 Uiso 1 1 calc R U . . .
C69_3 C 0.0794(3) 0.4843(2) 0.0735(3) 0.180(5) Uani 1 1 d G U . . .
H69_3 H 0.074304 0.500203 0.057865 0.216 Uiso 1 1 calc R U . . .
C70_3 C 0.0536(2) 0.4667(3) 0.0856(3) 0.185(5) Uani 1 1 d G U . . .
H70_3 H 0.031344 0.470863 0.078118 0.222 Uiso 1 1 calc R U . . .
C71_3 C 0.06116(19) 0.4430(3) 0.1089(3) 0.160(4) Uani 1 1 d G U . . .
C72_3 C 0.0396(4) 0.4243(6) 0.1251(6) 0.180(5) Uani 1 1 d . U . . .
O73_3 O 0.0474(3) 0.4083(3) 0.1515(4) 0.182(4) Uani 1 1 d . U . . .
N74_3 N 0.0055(3) 0.4212(5) 0.1103(4) 0.199(5) Uani 1 1 d D U . . .
H74_3 H -0.000696 0.431472 0.092629 0.239 Uiso 1 1 calc R U . . .
C75_3 C -0.0185(4) 0.4008(6) 0.1254(6) 0.228(7) Uani 1 1 d D U . . .
H75_3 H -0.007350 0.387737 0.142994 0.273 Uiso 1 1 calc R U . . .
C76_3 C -0.0455(6) 0.4217(7) 0.1376(6) 0.266(11) Uani 1 1 d D U . . .
H76A_3 H -0.036711 0.442919 0.142190 0.399 Uiso 1 1 calc R U . . .
H76B_3 H -0.052821 0.412578 0.157213 0.399 Uiso 1 1 calc R U . . .
H76C_3 H -0.064226 0.423029 0.121267 0.399 Uiso 1 1 calc R U . . .
C77_3 C -0.0326(7) 0.3800(9) 0.0968(7) 0.308(13) Uani 1 1 d D U . . .
H77A_3 H -0.055606 0.385760 0.090816 0.463 Uiso 1 1 calc R U . . .
H77B_3 H -0.031310 0.357773 0.103048 0.463 Uiso 1 1 calc R U . . .
H77C_3 H -0.019657 0.383443 0.078515 0.463 Uiso 1 1 calc R U . . .
C1_4 C 0.1907(4) 0.4067(3) 0.4525(3) 0.151(5) Uani 1 1 d D U . . .
H1A_4 H 0.168166 0.403998 0.458299 0.226 Uiso 1 1 calc R U . . .
H1AB_4 H 0.204772 0.414439 0.470997 0.226 Uiso 1 1 calc R U . . .
H1AC_4 H 0.199158 0.386377 0.445604 0.226 Uiso 1 1 calc R U . . .
C2_4 C 0.1909(3) 0.4308(3) 0.4247(3) 0.120(3) Uani 1 1 d D U . . .
C3_4 C 0.2105(3) 0.4150(3) 0.3950(3) 0.105(3) Uani 1 1 d . U . . .
C4_4 C 0.1549(3) 0.4430(3) 0.4091(3) 0.129(3) Uani 1 1 d . U . . .
C5_4 C 0.2099(3) 0.4636(3) 0.4347(3) 0.114(3) Uani 1 1 d . U . . .
C6_4 C 0.2205(3) 0.3803(3) 0.3992(3) 0.124(4) Uani 1 1 d . U . . .
H6A_4 H 0.229613 0.372744 0.379806 0.187 Uiso 1 1 calc R U . . .
H6AB_4 H 0.201075 0.367688 0.403086 0.187 Uiso 1 1 calc R U . . .
H6AC_4 H 0.237116 0.378227 0.417489 0.187 Uiso 1 1 calc R U . . .
C7_4 C 0.1241(4) 0.4246(4) 0.4237(5) 0.167(6) Uani 1 1 d . U . . .
H7A_4 H 0.103229 0.432845 0.413620 0.250 Uiso 1 1 calc R U . . .
H7AB_4 H 0.125210 0.427957 0.446833 0.250 Uiso 1 1 calc R U . . .
H7AC_4 H 0.125550 0.401957 0.419241 0.250 Uiso 1 1 calc R U . . .
C8_4 C 0.2228(4) 0.4678(4) 0.4717(3) 0.142(4) Uani 1 1 d . U . . .
H8A_4 H 0.234421 0.448666 0.479395 0.213 Uiso 1 1 calc R U . . .
H8AB_4 H 0.203975 0.471454 0.484214 0.213 Uiso 1 1 calc R U . . .
H8AC_4 H 0.237813 0.485841 0.474111 0.213 Uiso 1 1 calc R U . . .
C9_4 C 0.24037(14) 0.43714(15) 0.39443(17) 0.099(2) Uani 1 1 d G U . . .
C10_4 C 0.23938(15) 0.46391(17) 0.41457(16) 0.099(2) Uani 1 1 d G U . . .
C11_4 C 0.26615(18) 0.48542(14) 0.41734(15) 0.103(3) Uani 1 1 d G U . . .
H11_4 H 0.265486 0.503335 0.430822 0.123 Uiso 1 1 calc R U . . .
C12_4 C 0.29391(15) 0.48015(14) 0.39996(17) 0.100(3) Uani 1 1 d G U . . .
H12_4 H 0.311826 0.494543 0.401809 0.120 Uiso 1 1 calc R U . . .
C13_4 C 0.29491(14) 0.45338(16) 0.37981(16) 0.091(2) Uani 1 1 d G U . . .
C14_4 C 0.26814(17) 0.43187(14) 0.37704(16) 0.101(3) Uani 1 1 d G U . . .
H14_4 H 0.268802 0.413953 0.363562 0.121 Uiso 1 1 calc R U . . .
N15_4 N 0.32406(11) 0.44539(15) 0.36661(15) 0.097(2) Uani 1 1 d G U . . .
N16_4 N 0.35398(15) 0.46207(13) 0.37772(13) 0.096(2) Uani 1 1 d G U . . .
N17_4 N 0.38135(11) 0.44654(15) 0.36446(16) 0.099(2) Uani 1 1 d G U . . .
C18_4 C 0.36834(15) 0.42027(15) 0.34516(17) 0.100(2) Uani 1 1 d G U . . .
C19_4 C 0.33294(15) 0.41955(15) 0.34649(17) 0.106(3) Uani 1 1 d G U . . .
H19_4 H 0.318156 0.404764 0.336026 0.128 Uiso 1 1 calc R U . . .
N20_4 N 0.42334(16) 0.40942(15) 0.33555(16) 0.103(2) Uani 1 1 d G U . . .
C21_4 C 0.38978(14) 0.40019(17) 0.33089(18) 0.104(3) Uani 1 1 d G U . . .
C22_4 C 0.38046(14) 0.37401(19) 0.3111(2) 0.120(3) Uani 1 1 d G U . . .
H22_4 H 0.358008 0.367832 0.307937 0.145 Uiso 1 1 calc R U . . .
C23_4 C 0.4047(2) 0.35705(18) 0.2959(2) 0.139(4) Uani 1 1 d G U . . .
H23_4 H 0.398466 0.339524 0.282631 0.166 Uiso 1 1 calc R U . . .
C24_4 C 0.43826(18) 0.3663(2) 0.3006(2) 0.134(4) Uani 1 1 d G U . . .
H24_4 H 0.454477 0.354925 0.290419 0.161 Uiso 1 1 calc R U . . .
C25_4 C 0.44758(12) 0.39246(19) 0.3204(2) 0.120(3) Uani 1 1 d G U . . .
C26_4 C 0.4788(4) 0.4084(5) 0.3239(5) 0.157(4) Uani 1 1 d . U . . .
O27_4 O 0.4841(2) 0.4321(3) 0.3430(3) 0.164(4) Uani 1 1 d . U . . .
N28_4 N 0.5029(3) 0.3954(4) 0.3045(4) 0.181(5) Uani 1 1 d D U . . .
H28_4 H 0.497434 0.379561 0.291596 0.217 Uiso 1 1 calc R U . . .
C29_4 C 0.5370(4) 0.4083(5) 0.3061(7) 0.216(7) Uani 1 1 d D U . . .
H29_4 H 0.543131 0.414626 0.328790 0.259 Uiso 1 1 calc R U . . .
C30_4 C 0.5623(5) 0.3847(6) 0.2973(7) 0.252(10) Uani 1 1 d D U . . .
H30A_4 H 0.551074 0.366495 0.286780 0.379 Uiso 1 1 calc R U . . .
H30B_4 H 0.575433 0.377683 0.316705 0.379 Uiso 1 1 calc R U . . .
H30C_4 H 0.576695 0.394472 0.282696 0.379 Uiso 1 1 calc R U . . .
C31_4 C 0.5360(6) 0.4383(6) 0.2861(8) 0.273(11) Uani 1 1 d D U . . .
H31A_4 H 0.557592 0.441697 0.278145 0.409 Uiso 1 1 calc R U . . .
H31B_4 H 0.530639 0.456242 0.299385 0.409 Uiso 1 1 calc R U . . .
H31C_4 H 0.519207 0.436217 0.268010 0.409 Uiso 1 1 calc R U . . .
C32_4 C 0.18479(16) 0.41931(18) 0.36505(16) 0.107(3) Uani 1 1 d G U . . .
C33_4 C 0.18877(14) 0.41028(16) 0.33308(18) 0.102(3) Uani 1 1 d G U . . .
H33_4 H 0.208784 0.400868 0.328017 0.123 Uiso 1 1 calc R U . . .
C34_4 C 0.16285(18) 0.41532(17) 0.30869(14) 0.104(3) Uani 1 1 d G U . . .
C35_4 C 0.13294(16) 0.42938(18) 0.31626(17) 0.107(3) Uani 1 1 d G U . . .
H35_4 H 0.115596 0.432750 0.299933 0.129 Uiso 1 1 calc R U . . .
C36_4 C 0.12896(15) 0.43841(18) 0.34823(19) 0.120(3) Uani 1 1 d G U . . .
H36_4 H 0.108951 0.447817 0.353293 0.144 Uiso 1 1 calc R U . . .
C37_4 C 0.15489(19) 0.43337(19) 0.37263(14) 0.113(3) Uani 1 1 d G U . . .
N38_4 N 0.16487(17) 0.40393(17) 0.27845(14) 0.109(2) Uani 1 1 d G U . . .
N39_4 N 0.14269(15) 0.41636(15) 0.25251(19) 0.120(3) Uani 1 1 d G U . . .
N40_4 N 0.14886(17) 0.39968(18) 0.22351(15) 0.123(3) Uani 1 1 d G U . . .
C41_4 C 0.17486(18) 0.37694(17) 0.23153(17) 0.113(3) Uani 1 1 d G U . . .
C42_4 C 0.18475(16) 0.37956(16) 0.26548(17) 0.105(3) Uani 1 1 d G U . . .
H42_4 H 0.201333 0.367453 0.277175 0.126 Uiso 1 1 calc R U . . .
N43_4 N 0.16765(14) 0.36086(16) 0.17745(19) 0.118(3) Uani 1 1 d G U . . .
C44_4 C 0.18546(18) 0.35725(17) 0.20789(16) 0.114(3) Uani 1 1 d G U . . .
C45_4 C 0.21437(18) 0.33845(18) 0.21117(15) 0.110(3) Uani 1 1 d G U . . .
H45_4 H 0.226282 0.336032 0.231537 0.132 Uiso 1 1 calc R U . . .
C46_4 C 0.22547(15) 0.32326(16) 0.1840(2) 0.115(3) Uani 1 1 d G U . . .
H46_4 H 0.244806 0.310684 0.186205 0.138 Uiso 1 1 calc R U . . .
C47_4 C 0.20766(19) 0.32687(18) 0.15357(16) 0.114(3) Uani 1 1 d G U . . .
H47_4 H 0.215082 0.316713 0.135400 0.137 Uiso 1 1 calc R U . . .
C48_4 C 0.17875(18) 0.34567(19) 0.15029(15) 0.121(3) Uani 1 1 d G U . . .
C49_4 C 0.1574(4) 0.3511(4) 0.1218(4) 0.146(4) Uani 1 1 d . U . . .
O50_4 O 0.1313(2) 0.3685(2) 0.1214(2) 0.138(3) Uani 1 1 d . U . . .
N51_4 N 0.1639(4) 0.3396(4) 0.0926(4) 0.181(4) Uani 1 1 d . U . . .
H51_4 H 0.183453 0.330997 0.092093 0.217 Uiso 1 1 calc R U . . .
C52_4 C 0.1439(5) 0.3393(4) 0.0629(5) 0.186(5) Uani 1 1 d D U . . .
H52_4 H 0.121582 0.347236 0.067134 0.223 Uiso 1 1 calc R U . . .
C53_4 C 0.1607(6) 0.3654(6) 0.0448(6) 0.222(8) Uani 1 1 d D U . . .
H53A_4 H 0.181040 0.357156 0.037244 0.333 Uiso 1 1 calc R U . . .
H53B_4 H 0.165858 0.383221 0.059226 0.333 Uiso 1 1 calc R U . . .
H53C_4 H 0.145811 0.372336 0.026516 0.333 Uiso 1 1 calc R U . . .
C54_4 C 0.1390(5) 0.3065(4) 0.0467(5) 0.197(7) Uani 1 1 d D U . . .
H54A_4 H 0.119538 0.307035 0.031177 0.296 Uiso 1 1 calc R U . . .
H54B_4 H 0.135920 0.290510 0.063023 0.296 Uiso 1 1 calc R U . . .
H54C_4 H 0.158484 0.301235 0.035694 0.296 Uiso 1 1 calc R U . . .
C55_4 C 0.1847(2) 0.4896(2) 0.4262(2) 0.122(3) Uani 1 1 d G U . . .
C56_4 C 0.1545(2) 0.47705(18) 0.4122(3) 0.134(3) Uani 1 1 d G U . . .
C57_4 C 0.1279(2) 0.4976(3) 0.4025(3) 0.171(5) Uani 1 1 d G U . . .
H57_4 H 0.107702 0.489180 0.393126 0.205 Uiso 1 1 calc R U . . .
C58_4 C 0.1317(2) 0.5306(2) 0.4066(3) 0.177(5) Uani 1 1 d G U . . .
H58_4 H 0.113911 0.544326 0.400094 0.212 Uiso 1 1 calc R U . . .
C59_4 C 0.1619(3) 0.54313(17) 0.4206(3) 0.153(4) Uani 1 1 d G U . . .
C60_4 C 0.1884(2) 0.5226(2) 0.4303(2) 0.132(4) Uani 1 1 d G U . . .
H60_4 H 0.208683 0.531009 0.439666 0.158 Uiso 1 1 calc R U . . .
N61_4 N 0.1628(3) 0.57385(17) 0.4269(3) 0.154(3) Uani 1 1 d G U . . .
N62_4 N 0.1352(2) 0.5936(2) 0.4154(3) 0.164(4) Uani 1 1 d G U . . .
N63_4 N 0.1419(3) 0.62538(19) 0.4268(3) 0.150(4) Uani 1 1 d G U . . .
C64_4 C 0.1737(3) 0.6253(2) 0.4454(3) 0.146(4) Uani 1 1 d G U . . .
C65_4 C 0.1866(2) 0.5934(3) 0.4455(3) 0.153(4) Uani 1 1 d G U . . .
H65_4 H 0.207025 0.586616 0.455866 0.184 Uiso 1 1 calc R U . . .
N66_4 N 0.1640(2) 0.6794(2) 0.4579(2) 0.147(3) Uani 1 1 d G U . . .
C67_4 C 0.1862(3) 0.65366(18) 0.4603(2) 0.145(4) Uani 1 1 d G U . . .
C68_4 C 0.2187(2) 0.6578(2) 0.4751(3) 0.154(4) Uani 1 1 d G U . . .
H68_4 H 0.233600 0.640598 0.476688 0.185 Uiso 1 1 calc R U . . .
C69_4 C 0.2289(2) 0.6878(3) 0.4874(2) 0.164(4) Uani 1 1 d G U . . .
H69_4 H 0.250571 0.690589 0.497205 0.196 Uiso 1 1 calc R U . . .
C70_4 C 0.2066(3) 0.7136(2) 0.4849(3) 0.160(4) Uani 1 1 d G U . . .
H70_4 H 0.213379 0.733601 0.493150 0.192 Uiso 1 1 calc R U . . .
C71_4 C 0.1741(3) 0.7094(2) 0.4702(3) 0.153(4) Uani 1 1 d G U . . .
C72_4 C 0.1470(6) 0.7318(5) 0.4650(5) 0.167(5) Uani 1 1 d . U . . .
O73_4 O 0.1200(4) 0.7257(3) 0.4497(3) 0.166(4) Uani 1 1 d . U . . .
N74_4 N 0.1530(4) 0.7614(4) 0.4780(4) 0.195(5) Uani 1 1 d . U . . .
H74_4 H 0.171876 0.764591 0.489384 0.234 Uiso 1 1 calc R U . . .
C75_4 C 0.1294(6) 0.7883(4) 0.4737(6) 0.210(7) Uani 1 1 d D U . . .
H75_4 H 0.118815 0.785781 0.451384 0.252 Uiso 1 1 calc R U . . .
C76_4 C 0.1013(6) 0.7816(5) 0.4954(6) 0.215(8) Uani 1 1 d D U . . .
H76A_4 H 0.083430 0.796822 0.490598 0.323 Uiso 1 1 calc R U . . .
H76B_4 H 0.109840 0.783637 0.517916 0.323 Uiso 1 1 calc R U . . .
H76C_4 H 0.092895 0.760202 0.491432 0.323 Uiso 1 1 calc R U . . .
C77_4 C 0.1440(7) 0.8221(5) 0.4745(7) 0.243(9) Uani 1 1 d D U . . .
H77A_4 H 0.140234 0.831641 0.453215 0.365 Uiso 1 1 calc R U . . .
H77B_4 H 0.167688 0.821183 0.480891 0.365 Uiso 1 1 calc R U . . .
H77C_4 H 0.133169 0.834916 0.489953 0.365 Uiso 1 1 calc R U . . .
La1_5 La 0.44504(2) 0.45801(2) 0.37858(2) 0.0989(2) Uani 1 1 d . . . . .
La2_5 La 0.31082(2) 0.71285(2) 0.11640(2) 0.0979(2) Uani 1 1 d . . . . .
La3_5 La 0.10446(3) 0.67491(3) 0.41995(3) 0.1601(4) Uani 1 1 d . . . . .
La4_5 La 0.10701(2) 0.39297(2) 0.17020(2) 0.1271(3) Uani 1 1 d . . . . .
S1_6 S 0.27578(7) 0.35882(7) 0.29428(8) 0.1059(8) Uani 1 1 d D U . . .
O2_6 O 0.26611(19) 0.3827(2) 0.3165(2) 0.134(3) Uani 1 1 d D U . . .
O3_6 O 0.24879(16) 0.33699(16) 0.28364(18) 0.109(2) Uani 1 1 d D U . . .
O4_6 O 0.30786(16) 0.34422(19) 0.3032(2) 0.137(3) Uani 1 1 d D U . . .
C5_6 C 0.2829(2) 0.3808(2) 0.2609(2) 0.116(3) Uani 1 1 d D U . . .
F6_6 F 0.25563(18) 0.39766(17) 0.24680(19) 0.137(2) Uani 1 1 d D U . . .
F7_6 F 0.2930(2) 0.3636(2) 0.2348(2) 0.158(3) Uani 1 1 d D U . . .
F8_6 F 0.30674(18) 0.40445(18) 0.2669(2) 0.144(2) Uani 1 1 d D U . . .
S1_7 S 0.43699(11) 0.58651(12) 0.22358(12) 0.1592(15) Uani 1 1 d D U . . .
O2_7 O 0.4454(3) 0.6134(2) 0.2046(3) 0.164(4) Uani 1 1 d D U . . .
O3_7 O 0.4089(3) 0.5673(3) 0.2078(3) 0.188(5) Uani 1 1 d D U . . .
O4_7 O 0.4629(2) 0.5662(3) 0.2385(3) 0.179(4) Uani 1 1 d D U . . .
C5_7 C 0.4187(3) 0.6017(3) 0.2542(3) 0.192(5) Uani 1 1 d D U . . .
F6_7 F 0.3910(3) 0.6212(2) 0.2444(3) 0.206(4) Uani 1 1 d D U . . .
F7_7 F 0.4065(3) 0.5789(3) 0.2753(2) 0.206(4) Uani 1 1 d D U . . .
F8_7 F 0.4415(4) 0.6208(3) 0.2738(3) 0.277(7) Uani 1 1 d D U . . .
S1_8 S 0.29486(12) 0.57221(10) 0.46581(10) 0.1419(12) Uani 1 1 d D U . . .
O2_8 O 0.3208(3) 0.5835(4) 0.4463(3) 0.247(7) Uani 1 1 d D U . . .
O3_8 O 0.2619(3) 0.5790(4) 0.4517(3) 0.235(6) Uani 1 1 d D U . . .
O4_8 O 0.3005(4) 0.5410(2) 0.4813(3) 0.199(5) Uani 1 1 d D U . . .
C5_8 C 0.2994(4) 0.5951(3) 0.4991(3) 0.191(5) Uani 1 1 d D U . . .
F6_8 F 0.2766(4) 0.5878(4) 0.5223(3) 0.266(6) Uani 1 1 d D U . . .
F7_8 F 0.2942(4) 0.6280(2) 0.4922(4) 0.259(6) Uani 1 1 d D U . . .
F8_8 F 0.3288(4) 0.5943(3) 0.5185(3) 0.243(5) Uani 1 1 d D U . . .
S1_9 S 0.34239(10) 0.66143(10) -0.05803(8) 0.1313(11) Uani 1 1 d D U . . .
O2_9 O 0.3071(2) 0.6652(3) -0.0526(3) 0.170(4) Uani 1 1 d D U . . .
O3_9 O 0.3632(2) 0.64793(19) -0.03104(17) 0.125(3) Uani 1 1 d D U . . .
O4_9 O 0.3551(3) 0.6896(3) -0.0742(3) 0.210(5) Uani 1 1 d D U . . .
C5_9 C 0.3431(3) 0.6346(3) -0.0875(3) 0.176(5) Uani 1 1 d D U . . .
F6_9 F 0.3333(3) 0.6046(2) -0.0783(3) 0.225(5) Uani 1 1 d D U . . .
F7_9 F 0.3222(4) 0.6410(3) -0.1149(3) 0.245(6) Uani 1 1 d D U . . .
F8_9 F 0.3759(3) 0.6303(3) -0.0963(3) 0.234(5) Uani 1 1 d D U . . .
S1_10 S 0.0652(2) 0.5155(3) 0.3161(3) 0.313(4) Uani 1 1 d D U . . .
O2_10 O 0.0845(3) 0.4949(3) 0.2957(4) 0.224(6) Uani 1 1 d D U . . .
O3_10 O 0.0872(3) 0.5397(3) 0.3268(4) 0.221(6) Uani 1 1 d D U . . .
O4_10 O 0.0474(6) 0.4971(4) 0.3390(4) 0.314(9) Uani 1 1 d D U . . .
C5_10 C 0.02977(16) 0.52724(15) 0.2946(2) 0.073(2) Uani 1 1 d D U . . .
F6_10 F 0.0125(4) 0.5416(4) 0.3184(3) 0.262(6) Uani 1 1 d D U . . .
F7_10 F 0.0145(3) 0.4994(3) 0.2840(4) 0.267(6) Uani 1 1 d D U . . .
F8_10 F 0.0409(3) 0.5489(3) 0.2721(3) 0.238(5) Uani 1 1 d D U . . .
S1_11 S 0.19271(19) 0.54799(16) 0.0801(2) 0.215(2) Uani 1 1 d D U . . .
O2_11 O 0.1739(4) 0.5340(4) 0.1056(4) 0.258(7) Uani 1 1 d D U . . .
O3_11 O 0.2178(4) 0.5685(3) 0.0992(3) 0.238(6) Uani 1 1 d D U . . .
O4_11 O 0.2094(5) 0.5209(4) 0.0661(5) 0.315(9) Uani 1 1 d D U . . .
C5_11 C 0.1706(4) 0.5646(3) 0.0519(4) 0.183(5) Uani 1 1 d D U . . .
F6_11 F 0.1511(5) 0.5885(4) 0.0617(6) 0.360(9) Uani 1 1 d D U . . .
F7_11 F 0.1548(3) 0.5420(4) 0.0301(4) 0.278(6) Uani 1 1 d D U . . .
F8_11 F 0.1942(5) 0.5817(5) 0.0333(4) 0.321(8) Uani 1 1 d D U . . .
S1_12 S 0.2115(2) 0.75918(19) 0.27642(16) 0.231(3) Uani 1 1 d D U . . .
O2_12 O 0.2351(3) 0.7385(4) 0.2935(4) 0.220(6) Uani 1 1 d D U . . .
O3_12 O 0.2240(4) 0.7842(3) 0.2553(3) 0.236(6) Uani 1 1 d D U . . .
O4_12 O 0.1890(4) 0.7785(4) 0.2976(5) 0.267(7) Uani 1 1 d D U . . .
C5_12 C 0.1880(4) 0.7353(4) 0.2570(4) 0.189(5) Uani 1 1 d D U . . .
F6_12 F 0.1623(5) 0.7519(5) 0.2365(5) 0.386(11) Uani 1 1 d D U . . .
F7_12 F 0.2050(3) 0.7190(4) 0.2338(3) 0.252(6) Uani 1 1 d D U . . .
F8_12 F 0.1718(4) 0.7146(4) 0.2753(3) 0.252(6) Uani 1 1 d D U . . .
S1_13 S 0.57834(12) 0.60895(11) 0.43735(10) 0.1575(14) Uani 1 1 d D U . . .
O2_13 O 0.5767(5) 0.5744(3) 0.4289(5) 0.287(8) Uani 1 1 d D U . . .
O3_13 O 0.5885(2) 0.61842(19) 0.46932(16) 0.120(2) Uani 1 1 d D U . . .
O4_13 O 0.5405(3) 0.6141(5) 0.4289(4) 0.305(9) Uani 1 1 d D U . . .
C5_13 C 0.5939(4) 0.6251(4) 0.4076(3) 0.252(6) Uani 1 1 d D U . . .
F6_13 F 0.5817(6) 0.6549(4) 0.4113(4) 0.336(8) Uani 1 1 d D U . . .
F7_13 F 0.6262(4) 0.6131(5) 0.4140(4) 0.328(8) Uani 1 1 d D U . . .
F8_13 F 0.5771(5) 0.6103(6) 0.3798(4) 0.390(11) Uani 1 1 d D U . . .
C1_15 C 0.2794(4) 0.4877(4) 0.2873(4) 0.260(5) Uani 1 1 d D U . . .
O1_15 O 0.5074(5) 0.4348(4) 0.4023(4) 0.243(7) Uani 1 1 d . . . . .
C2_15 C 0.2714(4) 0.5000(4) 0.3188(4) 0.252(5) Uani 1 1 d D U . . .
O2_15 O 0.0698(3) 0.3464(3) 0.1424(3) 0.195(5) Uani 1 1 d . . . . .
C3_15 C 0.2937(4) 0.5276(4) 0.3270(4) 0.254(5) Uani 1 1 d D U . . .
C4_15 C 0.3151(4) 0.5321(4) 0.3000(4) 0.264(5) Uani 1 1 d D U . . .
C5_15 C 0.3065(4) 0.5068(4) 0.2757(4) 0.265(5) Uani 1 1 d D U . . .
C6_15 C 0.3056(4) 0.5137(4) 0.2449(4) 0.270(5) Uani 1 1 d D U . . .
C7_15 C 0.2784(4) 0.5024(4) 0.2217(4) 0.269(5) Uani 1 1 d D U . . .
C8_15 C 0.2539(4) 0.4850(4) 0.2314(4) 0.252(5) Uani 1 1 d D U . . .
C9_15 C 0.2544(4) 0.4779(4) 0.2665(4) 0.252(5) Uani 1 1 d D U . . .
C10_15 C 0.2197(4) 0.4778(4) 0.2753(4) 0.249(5) Uani 1 1 d D U . . .
C11_15 C 0.2127(4) 0.4894(4) 0.3040(4) 0.246(5) Uani 1 1 d D U . . .
C12_15 C 0.2402(4) 0.5007(4) 0.3270(4) 0.243(5) Uani 1 1 d D U . . .
C13_15 C 0.2280(4) 0.5297(4) 0.3439(4) 0.254(5) Uani 1 1 d D U . . .
C14_15 C 0.2482(4) 0.5536(4) 0.3503(4) 0.260(5) Uani 1 1 d D U . . .
C15_15 C 0.2828(4) 0.5525(4) 0.3421(4) 0.252(5) Uani 1 1 d D U . . .
C16_15 C 0.2916(4) 0.5848(4) 0.3308(4) 0.269(5) Uani 1 1 d D U . . .
C17_15 C 0.3106(4) 0.5891(4) 0.3069(4) 0.264(5) Uani 1 1 d D U . . .
C18_15 C 0.3226(4) 0.5607(4) 0.2907(4) 0.266(5) Uani 1 1 d D U . . .
C19_15 C 0.3219(4) 0.5685(4) 0.2561(4) 0.258(5) Uani 1 1 d D U . . .
C20_15 C 0.3143(5) 0.5461(4) 0.2347(4) 0.275(6) Uani 1 1 d D U . . .
C21_15 C 0.2923(4) 0.5547(4) 0.2056(4) 0.263(5) Uani 1 1 d D U . . .
C22_15 C 0.2701(4) 0.5276(4) 0.1974(4) 0.265(5) Uani 1 1 d D U . . .
C23_15 C 0.2390(4) 0.5321(4) 0.1857(4) 0.257(5) Uani 1 1 d D U . . .
C24_15 C 0.2113(4) 0.5123(4) 0.1971(4) 0.260(5) Uani 1 1 d D U . . .
C25_15 C 0.2184(4) 0.4902(4) 0.2188(4) 0.260(5) Uani 1 1 d D U . . .
C26_15 C 0.1975(4) 0.4870(4) 0.2463(4) 0.253(5) Uani 1 1 d D U . . .
C27_15 C 0.1707(4) 0.5051(4) 0.2493(4) 0.251(5) Uani 1 1 d D U . . .
C28_15 C 0.1633(4) 0.5177(4) 0.2810(4) 0.258(5) Uani 1 1 d D U . . .
C29_15 C 0.1834(4) 0.5101(4) 0.3071(4) 0.256(5) Uani 1 1 d D U . . .
C30_15 C 0.1927(4) 0.5353(4) 0.3321(4) 0.254(5) Uani 1 1 d D U . . .
C31_15 C 0.1820(4) 0.5646(4) 0.3268(4) 0.260(5) Uani 1 1 d D U . . .
C32_15 C 0.2045(4) 0.5919(4) 0.3346(4) 0.277(6) Uani 1 1 d D U . . .
C33_15 C 0.2359(4) 0.5866(4) 0.3452(4) 0.269(5) Uani 1 1 d D U . . .
C34_15 C 0.2627(4) 0.6058(4) 0.3327(4) 0.269(5) Uani 1 1 d D U . . .
C35_15 C 0.2558(4) 0.6290(4) 0.3119(4) 0.259(5) Uani 1 1 d D U . . .
C36_15 C 0.2765(4) 0.6335(4) 0.2847(4) 0.261(5) Uani 1 1 d D U . . .
C37_15 C 0.3024(4) 0.6144(4) 0.2823(4) 0.258(5) Uani 1 1 d D U . . .
C38_15 C 0.3091(5) 0.6011(4) 0.2509(4) 0.263(5) Uani 1 1 d D U . . .
C39_15 C 0.2907(4) 0.6096(4) 0.2244(4) 0.258(5) Uani 1 1 d D U . . .
C40_15 C 0.2815(4) 0.5841(4) 0.2004(4) 0.260(5) Uani 1 1 d D U . . .
C41_15 C 0.2461(4) 0.5895(4) 0.1877(4) 0.251(5) Uani 1 1 d D U . . .
C42_15 C 0.2263(4) 0.5651(4) 0.1806(4) 0.256(5) Uani 1 1 d D U . . .
C43_15 C 0.1913(4) 0.5658(4) 0.1887(4) 0.252(5) Uani 1 1 d D U . . .
C44_15 C 0.1822(4) 0.5334(4) 0.1999(4) 0.253(5) Uani 1 1 d D U . . .
C45_15 C 0.1629(4) 0.5300(4) 0.2243(4) 0.253(5) Uani 1 1 d D U . . .
C46_15 C 0.1510(4) 0.5585(4) 0.2408(4) 0.265(5) Uani 1 1 d D U . . .
C47_15 C 0.1509(4) 0.5508(4) 0.2761(4) 0.259(5) Uani 1 1 d D U . . .
C48_15 C 0.1604(4) 0.5728(4) 0.2974(4) 0.265(5) Uani 1 1 d D U . . .
C49_15 C 0.1694(4) 0.6052(4) 0.2867(4) 0.269(6) Uani 1 1 d D U . . .
C50_15 C 0.1967(4) 0.6172(4) 0.3102(4) 0.276(6) Uani 1 1 d D U . . .
C51_15 C 0.2206(4) 0.6347(4) 0.3002(4) 0.267(5) Uani 1 1 d D U . . .
C52_15 C 0.2197(4) 0.6415(4) 0.2648(4) 0.251(5) Uani 1 1 d D U . . .
C53_15 C 0.2541(4) 0.6411(4) 0.2556(4) 0.253(5) Uani 1 1 d D U . . .
C54_15 C 0.2614(4) 0.6304(4) 0.2267(4) 0.256(5) Uani 1 1 d D U . . .
C55_15 C 0.2340(4) 0.6183(4) 0.2039(4) 0.249(5) Uani 1 1 d D U . . .
C56_15 C 0.2029(4) 0.6196(4) 0.2118(4) 0.252(5) Uani 1 1 d D U . . .
C57_15 C 0.1814(4) 0.5911(4) 0.2046(4) 0.251(5) Uani 1 1 d D U . . .
C58_15 C 0.1600(5) 0.5870(4) 0.2314(4) 0.257(5) Uani 1 1 d D U . . .
C59_15 C 0.1678(4) 0.6127(4) 0.2556(4) 0.256(5) Uani 1 1 d D U . . .
C60_15 C 0.1950(4) 0.6322(4) 0.2436(4) 0.251(5) Uani 1 1 d D U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1_1 C2_1 1.59(2) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1AB_1 0.9600 . ?
C1_1 H1AC_1 0.9600 . ?
C2_1 C4_1 1.49(2) . ?
C2_1 C5_1 1.52(2) . ?
C2_1 C3_1 1.68(2) . ?
C3_1 C21_1 1.505(15) . ?
C3_1 C9_1 1.502(17) . ?
C3_1 C6_1 1.53(2) . ?
C4_1 C20_1 1.50(2) . ?
C4_1 C26_1 1.501(17) . ?
C4_1 C7_1 1.64(2) . ?
C5_1 C10_1 1.506(15) . ?
C5_1 C15_1 1.503(17) . ?
C5_1 C8_1 1.536(18) . ?
C6_1 H6A_1 0.9600 . ?
C6_1 H6AB_1 0.9600 . ?
C6_1 H6AC_1 0.9600 . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7AB_1 0.9600 . ?
C7_1 H7AC_1 0.9600 . ?
C8_1 H8A_1 0.9600 . ?
C8_1 H8AB_1 0.9600 . ?
C8_1 H8AC_1 0.9600 . ?
C9_1 C10_1 1.3900 . ?
C9_1 C14_1 1.3900 . ?
C10_1 C11_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C11_1 H11_1 0.9300 . ?
C12_1 N27_1 1.372(10) . ?
C12_1 C13_1 1.3900 . ?
C13_1 C14_1 1.3900 . ?
C13_1 H13_1 0.9300 . ?
C14_1 H14_1 0.9300 . ?
C15_1 C16_1 1.3900 . ?
C15_1 C20_1 1.3900 . ?
C16_1 C17_1 1.3900 . ?
C16_1 H16_1 0.9300 . ?
C17_1 N61_1 1.380(11) . ?
C17_1 C18_1 1.3900 . ?
C18_1 C19_1 1.3900 . ?
C18_1 H18_1 0.9300 . ?
C19_1 C20_1 1.3900 . ?
C19_1 H19_1 0.9300 . ?
C21_1 C22_1 1.3900 . ?
C21_1 C26_1 1.3900 . ?
C22_1 C23_1 1.3900 . ?
C22_1 H22_1 0.9300 . ?
C23_1 N44_1 1.348(9) . ?
C23_1 C24_1 1.3900 . ?
C24_1 C25_1 1.3900 . ?
C24_1 H24_1 0.9300 . ?
C25_1 C26_1 1.3900 . ?
C25_1 H25_1 0.9300 . ?
N27_1 C31_1 1.4200 . ?
N27_1 N28_1 1.4200 . ?
N28_1 N29_1 1.4200 . ?
N29_1 C30_1 1.4200 . ?
N29_1 La4_5 2.578(6) . ?
C30_1 C33_1 1.373(10) . ?
C30_1 C31_1 1.4200 . ?
C31_1 H31_1 0.9300 . ?
N32_1 C33_1 1.3900 . ?
N32_1 C37_1 1.3900 . ?
N32_1 La4_5 2.742(7) . ?
C33_1 C34_1 1.3900 . ?
C34_1 C35_1 1.3900 . ?
C34_1 H34_1 0.9300 . ?
C35_1 C36_1 1.3900 . ?
C35_1 H35_1 0.9300 . ?
C36_1 C37_1 1.3900 . ?
C36_1 H36_1 0.9300 . ?
C37_1 C38_1 1.467(19) . ?
C38_1 O39_1 1.19(2) . ?
C38_1 N40_1 1.28(2) . ?
O39_1 La4_5 2.538(13) . ?
N40_1 C41_1 1.482(15) . ?
N40_1 H40_1 0.8600 . ?
C41_1 C43_1 1.59(2) . ?
C41_1 C42_1 1.59(2) . ?
C41_1 H41_1 0.9800 . ?
C42_1 H42A_1 0.9600 . ?
C42_1 H42B_1 0.9600 . ?
C42_1 H42C_1 0.9600 . ?
C43_1 H43A_1 0.9600 . ?
C43_1 H43B_1 0.9600 . ?
C43_1 H43C_1 0.9600 . ?
N44_1 C48_1 1.4200 . ?
N44_1 N45_1 1.4200 . ?
N45_1 N46_1 1.4200 . ?
N46_1 C47_1 1.4200 . ?
N46_1 La2_5 2.558(6) . ?
C47_1 C50_1 1.396(8) . ?
C47_1 C48_1 1.4200 . ?
C48_1 H48_1 0.9300 . ?
N49_1 C50_1 1.3900 . ?
N49_1 C54_1 1.3900 . ?
N49_1 La2_5 2.713(5) . ?
C50_1 C51_1 1.3900 . ?
C51_1 C52_1 1.3900 . ?
C51_1 H51_1 0.9300 . ?
C52_1 C53_1 1.3900 . ?
C52_1 H52_1 0.9300 . ?
C53_1 C54_1 1.3900 . ?
C53_1 H53_1 0.9300 . ?
C54_1 C55_1 1.460(13) . ?
C55_1 O56_1 1.237(12) . ?
C55_1 N57_1 1.311(14) . ?
O56_1 La2_5 2.460(7) . ?
N57_1 C58_1 1.547(17) . ?
N57_1 H57_1 0.8600 . ?
C58_1 C59_1 1.469(15) . ?
C58_1 C60_1 1.469(17) . ?
C58_1 H58_1 0.9800 . ?
C59_1 H59A_1 0.9600 . ?
C59_1 H59B_1 0.9600 . ?
C59_1 H59C_1 0.9600 . ?
C60_1 H60A_1 0.9600 . ?
C60_1 H60B_1 0.9600 . ?
C60_1 H60C_1 0.9600 . ?
N61_1 N62_1 1.4200 . ?
N61_1 C65_1 1.4200 . ?
N62_1 N63_1 1.4200 . ?
N63_1 C64_1 1.4200 . ?
N63_1 La3_5 2.583(7) . ?
C64_1 C67_1 1.355(12) . ?
C64_1 C65_1 1.4200 . ?
C65_1 H65_1 0.9300 . ?
N66_1 C67_1 1.3900 . ?
N66_1 C71_1 1.3900 . ?
N66_1 La3_5 2.688(9) . ?
C67_1 C68_1 1.3900 . ?
C68_1 C69_1 1.3900 . ?
C68_1 H68_1 0.9300 . ?
C69_1 C70_1 1.3900 . ?
C69_1 H69_1 0.9300 . ?
C70_1 C71_1 1.3900 . ?
C70_1 H70_1 0.9300 . ?
C71_1 C72_1 1.50(2) . ?
C72_1 O73_1 1.20(3) . ?
C72_1 N74_1 1.38(3) . ?
O73_1 La3_5 2.464(15) . ?
N74_1 C75_1 1.54(3) . ?
N74_1 H74_1 0.8600 . ?
C75_1 C76_1 1.47(3) . ?
C75_1 C77_1 1.50(3) . ?
C75_1 H75_1 0.9800 . ?
C76_1 H76A_1 0.9600 . ?
C76_1 H76B_1 0.9600 . ?
C76_1 H76C_1 0.9600 . ?
C77_1 H77A_1 0.9600 . ?
C77_1 H77B_1 0.9600 . ?
C77_1 H77C_1 0.9600 . ?
C1_2 C2_2 1.521(13) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1AB_2 0.9600 . ?
C1_2 H1AC_2 0.9600 . ?
C2_2 C3_2 1.58(2) . ?
C2_2 C5_2 1.629(18) . ?
C2_2 C4_2 1.64(2) . ?
C3_2 C55_2 1.493(14) . ?
C3_2 C9_2 1.522(17) . ?
C3_2 C6_2 1.544(17) . ?
C4_2 C7_2 1.47(2) . ?
C4_2 C33_2 1.522(13) . ?
C4_2 C60_2 1.532(12) . ?
C5_2 C32_2 1.471(16) . ?
C5_2 C10_2 1.492(18) . ?
C5_2 C8_2 1.600(16) . ?
C6_2 H6A_2 0.9600 . ?
C6_2 H6AB_2 0.9600 . ?
C6_2 H6AC_2 0.9600 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7AB_2 0.9600 . ?
C7_2 H7AC_2 0.9600 . ?
C8_2 H8A_2 0.9600 . ?
C8_2 H8AB_2 0.9600 . ?
C8_2 H8AC_2 0.9600 . ?
C9_2 C10_2 1.3900 . ?
C9_2 C14_2 1.3900 . ?
C10_2 C11_2 1.3900 . ?
C11_2 C12_2 1.3900 . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.3900 . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.3900 . ?
C13_2 N15_2 1.407(11) . ?
C14_2 H14_2 0.9300 . ?
N15_2 N16_2 1.4200 . ?
N15_2 C19_2 1.4200 . ?
N16_2 N17_2 1.4200 . ?
N17_2 C18_2 1.4200 . ?
N17_2 La3_5 2.604(9) . ?
C18_2 C19_2 1.4200 . ?
C18_2 C21_2 1.444(12) . ?
C19_2 H19_2 0.9300 . ?
N20_2 C21_2 1.3900 . ?
N20_2 C25_2 1.3900 . ?
N20_2 La3_5 2.678(10) . ?
C21_2 C22_2 1.3900 . ?
C22_2 C23_2 1.3900 . ?
C22_2 H22_2 0.9300 . ?
C23_2 C24_2 1.3900 . ?
C23_2 H23_2 0.9300 . ?
C24_2 C25_2 1.3900 . ?
C24_2 H24_2 0.9300 . ?
C25_2 C26_2 1.51(3) . ?
C26_2 O27_2 1.22(2) . ?
C26_2 N28_2 1.405(16) . ?
O27_2 La3_5 2.458(13) . ?
N28_2 C29_2 1.441(17) . ?
N28_2 H28_2 0.8600 . ?
C29_2 C30_2 1.521(16) . ?
C29_2 C31_2 1.539(17) . ?
C29_2 H29_2 0.9800 . ?
C30_2 H30A_2 0.9600 . ?
C30_2 H30B_2 0.9600 . ?
C30_2 H30C_2 0.9600 . ?
C31_2 H31A_2 0.9600 . ?
C31_2 H31B_2 0.9600 . ?
C31_2 H31C_2 0.9600 . ?
C32_2 C33_2 1.3900 . ?
C32_2 C37_2 1.3900 . ?
C33_2 C34_2 1.3900 . ?
C34_2 C35_2 1.3900 . ?
C34_2 H34_2 0.9300 . ?
C35_2 C36_2 1.3900 . ?
C35_2 H35_2 0.9300 . ?
C36_2 N38_2 1.338(7) . ?
C36_2 C37_2 1.3900 . ?
C37_2 H37_2 0.9300 . ?
N38_2 N39_2 1.4200 . ?
N38_2 C42_2 1.4200 . ?
N39_2 N40_2 1.4200 . ?
N40_2 C41_2 1.4200 . ?
N40_2 La1_5 2.617(5) . ?
C41_2 C44_2 1.362(6) . ?
C41_2 C42_2 1.4200 . ?
C42_2 H42_2 0.9300 . ?
N43_2 C44_2 1.3900 . ?
N43_2 C48_2 1.3900 . ?
N43_2 La1_5 2.773(5) . ?
C44_2 C45_2 1.3900 . ?
C45_2 C46_2 1.3900 . ?
C45_2 H45_2 0.9300 . ?
C46_2 C47_2 1.3900 . ?
C46_2 H46_2 0.9300 . ?
C47_2 C48_2 1.3900 . ?
C47_2 H47_2 0.9300 . ?
C48_2 C49_2 1.428(12) . ?
C49_2 O50_2 1.316(13) . ?
C49_2 N51_2 1.340(14) . ?
O50_2 La1_5 2.442(7) . ?
N51_2 C52_2 1.501(15) . ?
N51_2 H51_2 0.8600 . ?
C52_2 C53_2 1.553(17) . ?
C52_2 C54_2 1.555(16) . ?
C52_2 H52_2 0.9800 . ?
C53_2 H53A_2 0.9600 . ?
C53_2 H53B_2 0.9600 . ?
C53_2 H53C_2 0.9600 . ?
C54_2 H54A_2 0.9600 . ?
C54_2 H54B_2 0.9600 . ?
C54_2 H54C_2 0.9600 . ?
C55_2 C56_2 1.3900 . ?
C55_2 C60_2 1.3900 . ?
C56_2 C57_2 1.3900 . ?
C56_2 H56_2 0.9300 . ?
C57_2 N61_2 1.344(7) . ?
C57_2 C58_2 1.3900 . ?
C58_2 C59_2 1.3900 . ?
C58_2 H58_2 0.9300 . ?
C59_2 C60_2 1.3900 . ?
C59_2 H59_2 0.9300 . ?
N61_2 C65_2 1.4200 . ?
N61_2 N62_2 1.4200 . ?
N62_2 N63_2 1.4200 . ?
N63_2 C64_2 1.4200 . ?
N63_2 La2_5 2.561(5) . ?
C64_2 C67_2 1.383(7) . ?
C64_2 C65_2 1.4200 . ?
C65_2 H65_2 0.9300 . ?
N66_2 C67_2 1.3900 . ?
N66_2 C71_2 1.3900 . ?
N66_2 La2_5 2.693(5) . ?
C67_2 C68_2 1.3900 . ?
C68_2 C69_2 1.3900 . ?
C68_2 H68_2 0.9300 . ?
C69_2 C70_2 1.3900 . ?
C69_2 H69_2 0.9300 . ?
C70_2 C71_2 1.3900 . ?
C70_2 H70_2 0.9300 . ?
C71_2 C72_2 1.481(13) . ?
C72_2 O73_2 1.253(13) . ?
C72_2 N74_2 1.331(13) . ?
O73_2 La2_5 2.469(7) . ?
N74_2 C75_2 1.442(14) . ?
N74_2 H74_2 0.8600 . ?
C75_2 C76_2 1.502(16) . ?
C75_2 C77_2 1.516(18) . ?
C75_2 H75_2 0.9800 . ?
C76_2 H76A_2 0.9600 . ?
C76_2 H76B_2 0.9600 . ?
C76_2 H76C_2 0.9600 . ?
C77_2 H77A_2 0.9600 . ?
C77_2 H77B_2 0.9600 . ?
C77_2 H77C_2 0.9600 . ?
C1_3 C2_3 1.523(13) . ?
C1_3 H1A_3 0.9600 . ?
C1_3 H1AB_3 0.9600 . ?
C1_3 H1AC_3 0.9600 . ?
C2_3 C3_3 1.577(14) . ?
C2_3 C5_3 1.622(15) . ?
C2_3 C4_3 1.644(16) . ?
C3_3 C32_3 1.520(11) . ?
C3_3 C6_3 1.535(15) . ?
C3_3 C9_3 1.542(11) . ?
C4_3 C37_3 1.494(13) . ?
C4_3 C56_3 1.528(14) . ?
C4_3 C7_3 1.538(16) . ?
C5_3 C8_3 1.506(16) . ?
C5_3 C55_3 1.509(12) . ?
C5_3 C10_3 1.510(11) . ?
C6_3 H6A_3 0.9600 . ?
C6_3 H6AB_3 0.9600 . ?
C6_3 H6AC_3 0.9600 . ?
C7_3 H7A_3 0.9600 . ?
C7_3 H7AB_3 0.9600 . ?
C7_3 H7AC_3 0.9600 . ?
C8_3 H8A_3 0.9600 . ?
C8_3 H8AB_3 0.9600 . ?
C8_3 H8AC_3 0.9600 . ?
C9_3 C10_3 1.3900 . ?
C9_3 C14_3 1.3900 . ?
C10_3 C11_3 1.3900 . ?
C11_3 C12_3 1.3900 . ?
C11_3 H11_3 0.9300 . ?
C12_3 C13_3 1.3900 . ?
C12_3 H12_3 0.9300 . ?
C13_3 N15_3 1.332(7) . ?
C13_3 C14_3 1.3900 . ?
C14_3 H14_3 0.9300 . ?
N15_3 N16_3 1.4200 . ?
N15_3 C19_3 1.4200 . ?
N16_3 N17_3 1.4200 . ?
N17_3 C18_3 1.4200 . ?
N17_3 La1_5 2.634(5) . ?
C18_3 C21_3 1.371(6) . ?
C18_3 C19_3 1.4200 . ?
C19_3 H19_3 0.9300 . ?
N20_3 C21_3 1.3900 . ?
N20_3 C25_3 1.3900 . ?
N20_3 La1_5 2.716(5) . ?
C21_3 C22_3 1.3900 . ?
C22_3 C23_3 1.3900 . ?
C22_3 H22_3 0.9300 . ?
C23_3 C24_3 1.3900 . ?
C23_3 H23_3 0.9300 . ?
C24_3 C25_3 1.3900 . ?
C24_3 H24_3 0.9300 . ?
C25_3 C26_3 1.461(14) . ?
C26_3 O27_3 1.215(13) . ?
C26_3 N28_3 1.326(14) . ?
O27_3 La1_5 2.500(7) . ?
N28_3 C29_3 1.439(19) . ?
N28_3 H28_3 0.8600 . ?
C29_3 C31_3 1.551(19) . ?
C29_3 C30_3 1.557(18) . ?
C29_3 H29_3 0.9800 . ?
C30_3 H30A_3 0.9600 . ?
C30_3 H30B_3 0.9600 . ?
C30_3 H30C_3 0.9600 . ?
C31_3 H31A_3 0.9600 . ?
C31_3 H31B_3 0.9600 . ?
C31_3 H31C_3 0.9600 . ?
C32_3 C33_3 1.3900 . ?
C32_3 C37_3 1.3900 . ?
C33_3 C34_3 1.3900 . ?
C33_3 H33_3 0.9300 . ?
C34_3 N38_3 1.351(7) . ?
C34_3 C35_3 1.3900 . ?
C35_3 C36_3 1.3900 . ?
C35_3 H35_3 0.9300 . ?
C36_3 C37_3 1.3900 . ?
C36_3 H36_3 0.9300 . ?
N38_3 N39_3 1.4200 . ?
N38_3 C42_3 1.4200 . ?
N39_3 N40_3 1.4200 . ?
N40_3 C41_3 1.4200 . ?
N40_3 La2_5 2.584(5) . ?
C41_3 C44_3 1.346(8) . ?
C41_3 C42_3 1.4200 . ?
C42_3 H42_3 0.9300 . ?
N43_3 C44_3 1.3900 . ?
N43_3 C48_3 1.3900 . ?
N43_3 La2_5 2.719(6) . ?
C44_3 C45_3 1.3900 . ?
C45_3 C46_3 1.3900 . ?
C45_3 H45_3 0.9300 . ?
C46_3 C47_3 1.3900 . ?
C46_3 H46_3 0.9300 . ?
C47_3 C48_3 1.3900 . ?
C47_3 H47_3 0.9300 . ?
C48_3 C49_3 1.468(13) . ?
C49_3 O50_3 1.271(14) . ?
C49_3 N51_3 1.289(15) . ?
O50_3 La2_5 2.488(8) . ?
N51_3 C52_3 1.470(19) . ?
N51_3 H51_3 0.8600 . ?
C52_3 C54_3 1.506(19) . ?
C52_3 C53_3 1.56(2) . ?
C52_3 H52_3 0.9800 . ?
C53_3 H53A_3 0.9600 . ?
C53_3 H53B_3 0.9600 . ?
C53_3 H53C_3 0.9600 . ?
C54_3 H54A_3 0.9600 . ?
C54_3 H54B_3 0.9600 . ?
C54_3 H54C_3 0.9600 . ?
C55_3 C56_3 1.3900 . ?
C55_3 C60_3 1.3900 . ?
C56_3 C57_3 1.3900 . ?
C57_3 C58_3 1.3900 . ?
C57_3 H57_3 0.9300 . ?
C58_3 N61_3 1.328(7) . ?
C58_3 C59_3 1.3900 . ?
C59_3 C60_3 1.3900 . ?
C59_3 H59_3 0.9300 . ?
C60_3 H60_3 0.9300 . ?
N61_3 N62_3 1.4200 . ?
N61_3 C65_3 1.4200 . ?
N62_3 N63_3 1.4200 . ?
N63_3 C64_3 1.4200 . ?
N63_3 La4_5 2.594(7) . ?
C64_3 C67_3 1.391(8) . ?
C64_3 C65_3 1.4200 . ?
C65_3 H65_3 0.9300 . ?
N66_3 C67_3 1.3900 . ?
N66_3 C71_3 1.3900 . ?
N66_3 La4_5 2.761(8) . ?
C67_3 C68_3 1.3900 . ?
C68_3 C69_3 1.3900 . ?
C68_3 H68_3 0.9300 . ?
C69_3 C70_3 1.3900 . ?
C69_3 H69_3 0.9300 . ?
C70_3 C71_3 1.3900 . ?
C70_3 H70_3 0.9300 . ?
C71_3 C72_3 1.38(2) . ?
C72_3 O73_3 1.29(2) . ?
C72_3 N74_3 1.45(2) . ?
O73_3 La4_5 2.515(10) . ?
N74_3 C75_3 1.458(17) . ?
N74_3 H74_3 0.8600 . ?
C75_3 C76_3 1.506(17) . ?
C75_3 C77_3 1.525(17) . ?
C75_3 H75_3 0.9800 . ?
C76_3 H76A_3 0.9600 . ?
C76_3 H76B_3 0.9600 . ?
C76_3 H76C_3 0.9600 . ?
C77_3 H77A_3 0.9600 . ?
C77_3 H77B_3 0.9600 . ?
C77_3 H77C_3 0.9600 . ?
C1_4 C2_4 1.520(14) . ?
C1_4 H1A_4 0.9600 . ?
C1_4 H1AB_4 0.9600 . ?
C1_4 H1AC_4 0.9600 . ?
C2_4 C4_4 1.600(19) . ?
C2_4 C5_4 1.596(17) . ?
C2_4 C3_4 1.645(16) . ?
C3_4 C6_4 1.504(16) . ?
C3_4 C9_4 1.507(12) . ?
C3_4 C32_4 1.539(13) . ?
C4_4 C56_4 1.423(15) . ?
C4_4 C37_4 1.550(15) . ?
C4_4 C7_4 1.611(18) . ?
C5_4 C55_4 1.494(14) . ?
C5_4 C10_4 1.500(13) . ?
C5_4 C8_4 1.571(17) . ?
C6_4 H6A_4 0.9600 . ?
C6_4 H6AB_4 0.9600 . ?
C6_4 H6AC_4 0.9600 . ?
C7_4 H7A_4 0.9600 . ?
C7_4 H7AB_4 0.9600 . ?
C7_4 H7AC_4 0.9600 . ?
C8_4 H8A_4 0.9600 . ?
C8_4 H8AB_4 0.9600 . ?
C8_4 H8AC_4 0.9600 . ?
C9_4 C10_4 1.3900 . ?
C9_4 C14_4 1.3900 . ?
C10_4 C11_4 1.3900 . ?
C11_4 C12_4 1.3900 . ?
C11_4 H11_4 0.9300 . ?
C12_4 C13_4 1.3900 . ?
C12_4 H12_4 0.9300 . ?
C13_4 N15_4 1.369(7) . ?
C13_4 C14_4 1.3900 . ?
C14_4 H14_4 0.9300 . ?
N15_4 N16_4 1.4200 . ?
N15_4 C19_4 1.4200 . ?
N16_4 N17_4 1.4200 . ?
N17_4 C18_4 1.4200 . ?
N17_4 La1_5 2.600(4) . ?
C18_4 C21_4 1.365(7) . ?
C18_4 C19_4 1.4200 . ?
C19_4 H19_4 0.9300 . ?
N20_4 C21_4 1.3900 . ?
N20_4 C25_4 1.3900 . ?
N20_4 La1_5 2.771(5) . ?
C21_4 C22_4 1.3900 . ?
C22_4 C23_4 1.3900 . ?
C22_4 H22_4 0.9300 . ?
C23_4 C24_4 1.3900 . ?
C23_4 H23_4 0.9300 . ?
C24_4 C25_4 1.3900 . ?
C24_4 H24_4 0.9300 . ?
C25_4 C26_4 1.408(16) . ?
C26_4 O27_4 1.261(18) . ?
C26_4 N28_4 1.41(2) . ?
O27_4 La1_5 2.480(11) . ?
N28_4 C29_4 1.458(15) . ?
N28_4 H28_4 0.8600 . ?
C29_4 C30_4 1.477(17) . ?
C29_4 C31_4 1.489(18) . ?
C29_4 H29_4 0.9800 . ?
C30_4 H30A_4 0.9600 . ?
C30_4 H30B_4 0.9600 . ?
C30_4 H30C_4 0.9600 . ?
C31_4 H31A_4 0.9600 . ?
C31_4 H31B_4 0.9600 . ?
C31_4 H31C_4 0.9600 . ?
C32_4 C37_4 1.3900 . ?
C32_4 C33_4 1.3900 . ?
C33_4 C34_4 1.3900 . ?
C33_4 H33_4 0.9300 . ?
C34_4 N38_4 1.340(7) . ?
C34_4 C35_4 1.3900 . ?
C35_4 C36_4 1.3900 . ?
C35_4 H35_4 0.9300 . ?
C36_4 C37_4 1.3900 . ?
C36_4 H36_4 0.9300 . ?
N38_4 N39_4 1.4200 . ?
N38_4 C42_4 1.4200 . ?
N39_4 N40_4 1.4200 . ?
N40_4 C41_4 1.4200 . ?
N40_4 La4_5 2.647(5) . ?
C41_4 C44_4 1.367(7) . ?
C41_4 C42_4 1.4200 . ?
C42_4 H42_4 0.9300 . ?
N43_4 C44_4 1.3900 . ?
N43_4 C48_4 1.3900 . ?
N43_4 La4_5 2.757(5) . ?
C44_4 C45_4 1.3900 . ?
C45_4 C46_4 1.3900 . ?
C45_4 H45_4 0.9300 . ?
C46_4 C47_4 1.3900 . ?
C46_4 H46_4 0.9300 . ?
C47_4 C48_4 1.3900 . ?
C47_4 H47_4 0.9300 . ?
C48_4 C49_4 1.403(16) . ?
C49_4 O50_4 1.267(15) . ?
C49_4 N51_4 1.339(19) . ?
O50_4 La4_5 2.521(9) . ?
N51_4 C52_4 1.40(2) . ?
N51_4 H51_4 0.8600 . ?
C52_4 C53_4 1.505(17) . ?
C52_4 C54_4 1.521(16) . ?
C52_4 H52_4 0.9800 . ?
C53_4 H53A_4 0.9600 . ?
C53_4 H53B_4 0.9600 . ?
C53_4 H53C_4 0.9600 . ?
C54_4 H54A_4 0.9600 . ?
C54_4 H54B_4 0.9600 . ?
C54_4 H54C_4 0.9600 . ?
C55_4 C56_4 1.3900 . ?
C55_4 C60_4 1.3900 . ?
C56_4 C57_4 1.3900 . ?
C57_4 C58_4 1.3900 . ?
C57_4 H57_4 0.9300 . ?
C58_4 C59_4 1.3900 . ?
C58_4 H58_4 0.9300 . ?
C59_4 N61_4 1.303(10) . ?
C59_4 C60_4 1.3900 . ?
C60_4 H60_4 0.9300 . ?
N61_4 C65_4 1.4200 . ?
N61_4 N62_4 1.4200 . ?
N62_4 N63_4 1.4200 . ?
N63_4 C64_4 1.4200 . ?
N63_4 La3_5 2.545(7) . ?
C64_4 C67_4 1.400(10) . ?
C64_4 C65_4 1.4200 . ?
C65_4 H65_4 0.9300 . ?
N66_4 C67_4 1.3900 . ?
N66_4 C71_4 1.3900 . ?
N66_4 La3_5 2.727(8) . ?
C67_4 C68_4 1.3900 . ?
C68_4 C69_4 1.3900 . ?
C68_4 H68_4 0.9300 . ?
C69_4 C70_4 1.3900 . ?
C69_4 H69_4 0.9300 . ?
C70_4 C71_4 1.3900 . ?
C70_4 H70_4 0.9300 . ?
C71_4 C72_4 1.43(2) . ?
C72_4 O73_4 1.23(2) . ?
C72_4 N74_4 1.35(2) . ?
O73_4 La3_5 2.489(11) . ?
N74_4 C75_4 1.46(2) . ?
N74_4 H74_4 0.8600 . ?
C75_4 C77_4 1.52(2) . ?
C75_4 C76_4 1.52(2) . ?
C75_4 H75_4 0.9800 . ?
C76_4 H76A_4 0.9600 . ?
C76_4 H76B_4 0.9600 . ?
C76_4 H76C_4 0.9600 . ?
C77_4 H77A_4 0.9600 . ?
C77_4 H77B_4 0.9600 . ?
C77_4 H77C_4 0.9600 . ?
La1_5 O1_15 2.765(17) . ?
La4_5 O2_15 2.637(10) . ?
S1_6 O2_6 1.427(7) . ?
S1_6 O4_6 1.434(7) . ?
S1_6 O3_6 1.446(6) . ?
S1_6 C5_6 1.694(10) . ?
C5_6 F8_6 1.373(9) . ?
C5_6 F6_6 1.378(10) . ?
C5_6 F7_6 1.382(10) . ?
S1_7 O2_7 1.419(8) . ?
S1_7 O4_7 1.429(8) . ?
S1_7 O3_7 1.480(9) . ?
S1_7 C5_7 1.640(12) . ?
C5_7 F6_7 1.400(12) . ?
C5_7 F7_7 1.400(12) . ?
C5_7 F8_7 1.404(12) . ?
S1_8 O3_8 1.418(10) . ?
S1_8 O2_8 1.443(10) . ?
S1_8 O4_8 1.453(9) . ?
S1_8 C5_8 1.664(12) . ?
C5_8 F8_8 1.360(12) . ?
C5_8 F7_8 1.407(12) . ?
C5_8 F6_8 1.410(12) . ?
S1_9 O3_9 1.438(7) . ?
S1_9 O2_9 1.453(9) . ?
S1_9 O4_9 1.460(9) . ?
S1_9 C5_9 1.648(11) . ?
C5_9 F7_9 1.368(11) . ?
C5_9 F6_9 1.372(12) . ?
C5_9 F8_9 1.399(12) . ?
S1_10 O3_10 1.381(10) . ?
S1_10 O4_10 1.447(11) . ?
S1_10 O2_10 1.464(11) . ?
S1_10 C5_10 1.673(11) . ?
C5_10 F7_10 1.362(10) . ?
C5_10 F6_10 1.380(10) . ?
C5_10 F8_10 1.393(10) . ?
S1_11 O4_11 1.454(11) . ?
S1_11 O2_11 1.464(11) . ?
S1_11 O3_11 1.484(10) . ?
S1_11 C5_11 1.554(13) . ?
C5_11 F6_11 1.347(12) . ?
C5_11 F7_11 1.408(12) . ?
C5_11 F8_11 1.450(12) . ?
S1_12 O2_12 1.413(10) . ?
S1_12 O3_12 1.471(10) . ?
S1_12 O4_12 1.536(11) . ?
S1_12 C5_12 1.540(13) . ?
C5_12 F8_12 1.349(12) . ?
C5_12 F7_12 1.395(12) . ?
C5_12 F6_12 1.442(13) . ?
S1_13 O3_13 1.396(7) . ?
S1_13 O2_13 1.477(10) . ?
S1_13 O4_13 1.536(11) . ?
S1_13 C5_13 1.573(13) . ?
C5_13 F6_13 1.345(13) . ?
C5_13 F7_13 1.385(13) . ?
C5_13 F8_13 1.415(13) . ?
C1_15 C9_15 1.320(13) . ?
C1_15 C5_15 1.455(12) . ?
C1_15 C2_15 1.456(12) . ?
C2_15 C12_15 1.321(13) . ?
C2_15 C3_15 1.470(12) . ?
C3_15 C15_15 1.303(13) . ?
C3_15 C4_15 1.473(12) . ?
C4_15 C18_15 1.293(13) . ?
C4_15 C5_15 1.470(12) . ?
C5_15 C6_15 1.296(13) . ?
C6_15 C7_15 1.456(12) . ?
C6_15 C20_15 1.463(12) . ?
C7_15 C8_15 1.306(13) . ?
C7_15 C22_15 1.465(12) . ?
C8_15 C9_15 1.471(12) . ?
C8_15 C25_15 1.481(12) . ?
C9_15 C10_15 1.462(12) . ?
C10_15 C11_15 1.326(13) . ?
C10_15 C26_15 1.471(12) . ?
C11_15 C12_15 1.461(12) . ?
C11_15 C29_15 1.469(12) . ?
C12_15 C13_15 1.491(12) . ?
C13_15 C14_15 1.295(13) . ?
C13_15 C30_15 1.467(12) . ?
C14_15 C15_15 1.453(12) . ?
C14_15 C33_15 1.464(12) . ?
C15_15 C16_15 1.473(12) . ?
C16_15 C17_15 1.305(13) . ?
C16_15 C34_15 1.452(12) . ?
C17_15 C18_15 1.456(12) . ?
C17_15 C37_15 1.475(12) . ?
C18_15 C19_15 1.457(12) . ?
C19_15 C20_15 1.301(13) . ?
C19_15 C38_15 1.455(12) . ?
C20_15 C21_15 1.462(12) . ?
C21_15 C40_15 1.310(13) . ?
C21_15 C22_15 1.451(12) . ?
C22_15 C23_15 1.306(13) . ?
C23_15 C42_15 1.471(12) . ?
C23_15 C24_15 1.486(12) . ?
C24_15 C25_15 1.293(13) . ?
C24_15 C44_15 1.471(12) . ?
C25_15 C26_15 1.473(12) . ?
C26_15 C27_15 1.324(13) . ?
C27_15 C28_15 1.456(12) . ?
C27_15 C45_15 1.474(12) . ?
C28_15 C29_15 1.317(13) . ?
C28_15 C47_15 1.470(12) . ?
C29_15 C30_15 1.488(12) . ?
C30_15 C31_15 1.305(13) . ?
C31_15 C48_15 1.455(12) . ?
C31_15 C32_15 1.464(12) . ?
C32_15 C33_15 1.305(13) . ?
C32_15 C50_15 1.469(12) . ?
C33_15 C34_15 1.466(12) . ?
C34_15 C35_15 1.302(13) . ?
C35_15 C51_15 1.461(12) . ?
C35_15 C36_15 1.464(12) . ?
C36_15 C37_15 1.315(13) . ?
C36_15 C53_15 1.460(12) . ?
C37_15 C38_15 1.453(12) . ?
C38_15 C39_15 1.304(13) . ?
C39_15 C54_15 1.465(12) . ?
C39_15 C40_15 1.472(12) . ?
C40_15 C41_15 1.480(12) . ?
C41_15 C42_15 1.299(13) . ?
C41_15 C55_15 1.474(12) . ?
C42_15 C43_15 1.466(12) . ?
C43_15 C57_15 1.318(13) . ?
C43_15 C44_15 1.479(12) . ?
C44_15 C45_15 1.326(13) . ?
C45_15 C46_15 1.467(12) . ?
C46_15 C58_15 1.304(13) . ?
C46_15 C47_15 1.489(12) . ?
C47_15 C48_15 1.301(13) . ?
C48_15 C49_15 1.473(12) . ?
C49_15 C59_15 1.309(13) . ?
C49_15 C50_15 1.477(12) . ?
C50_15 C51_15 1.295(13) . ?
C51_15 C52_15 1.477(12) . ?
C52_15 C60_15 1.315(13) . ?
C52_15 C53_15 1.455(12) . ?
C53_15 C54_15 1.328(13) . ?
C54_15 C55_15 1.462(12) . ?
C55_15 C56_15 1.312(13) . ?
C56_15 C60_15 1.469(12) . ?
C56_15 C57_15 1.474(12) . ?
C57_15 C58_15 1.467(12) . ?
C58_15 C59_15 1.472(12) . ?
C59_15 C60_15 1.474(12) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1AB_1 109.5 . . ?
H1A_1 C1_1 H1AB_1 109.5 . . ?
C2_1 C1_1 H1AC_1 109.5 . . ?
H1A_1 C1_1 H1AC_1 109.5 . . ?
H1AB_1 C1_1 H1AC_1 109.5 . . ?
C4_1 C2_1 C5_1 109.2(15) . . ?
C4_1 C2_1 C1_1 111.7(14) . . ?
C5_1 C2_1 C1_1 115.3(13) . . ?
C4_1 C2_1 C3_1 104.0(13) . . ?
C5_1 C2_1 C3_1 107.0(12) . . ?
C1_1 C2_1 C3_1 108.9(15) . . ?
C21_1 C3_1 C9_1 112.2(10) . . ?
C21_1 C3_1 C6_1 107.2(12) . . ?
C9_1 C3_1 C6_1 115.5(13) . . ?
C21_1 C3_1 C2_1 102.9(11) . . ?
C9_1 C3_1 C2_1 100.2(11) . . ?
C6_1 C3_1 C2_1 118.2(12) . . ?
C2_1 C4_1 C20_1 106.5(14) . . ?
C2_1 C4_1 C26_1 109.6(13) . . ?
C20_1 C4_1 C26_1 108.3(13) . . ?
C2_1 C4_1 C7_1 118.7(15) . . ?
C20_1 C4_1 C7_1 106.6(14) . . ?
C26_1 C4_1 C7_1 106.8(13) . . ?
C10_1 C5_1 C15_1 114.9(10) . . ?
C10_1 C5_1 C2_1 105.9(12) . . ?
C15_1 C5_1 C2_1 102.6(12) . . ?
C10_1 C5_1 C8_1 107.7(12) . . ?
C15_1 C5_1 C8_1 112.3(12) . . ?
C2_1 C5_1 C8_1 113.4(12) . . ?
C3_1 C6_1 H6A_1 109.5 . . ?
C3_1 C6_1 H6AB_1 109.5 . . ?
H6A_1 C6_1 H6AB_1 109.5 . . ?
C3_1 C6_1 H6AC_1 109.5 . . ?
H6A_1 C6_1 H6AC_1 109.5 . . ?
H6AB_1 C6_1 H6AC_1 109.5 . . ?
C4_1 C7_1 H7A_1 109.5 . . ?
C4_1 C7_1 H7AB_1 109.5 . . ?
H7A_1 C7_1 H7AB_1 109.5 . . ?
C4_1 C7_1 H7AC_1 109.5 . . ?
H7A_1 C7_1 H7AC_1 109.5 . . ?
H7AB_1 C7_1 H7AC_1 109.5 . . ?
C5_1 C8_1 H8A_1 109.5 . . ?
C5_1 C8_1 H8AB_1 109.5 . . ?
H8A_1 C8_1 H8AB_1 109.5 . . ?
C5_1 C8_1 H8AC_1 109.5 . . ?
H8A_1 C8_1 H8AC_1 109.5 . . ?
H8AB_1 C8_1 H8AC_1 109.5 . . ?
C10_1 C9_1 C14_1 120.0 . . ?
C10_1 C9_1 C3_1 115.0(9) . . ?
C14_1 C9_1 C3_1 124.6(9) . . ?
C9_1 C10_1 C11_1 120.0 . . ?
C9_1 C10_1 C5_1 111.4(9) . . ?
C11_1 C10_1 C5_1 128.5(9) . . ?
C10_1 C11_1 C12_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
N27_1 C12_1 C13_1 117.9(7) . . ?
N27_1 C12_1 C11_1 121.9(7) . . ?
C13_1 C12_1 C11_1 120.0 . . ?
C12_1 C13_1 C14_1 120.0 . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C13_1 C14_1 C9_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C9_1 C14_1 H14_1 120.0 . . ?
C16_1 C15_1 C20_1 120.0 . . ?
C16_1 C15_1 C5_1 126.7(9) . . ?
C20_1 C15_1 C5_1 113.2(9) . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C15_1 C16_1 H16_1 120.0 . . ?
N61_1 C17_1 C16_1 123.5(9) . . ?
N61_1 C17_1 C18_1 116.3(9) . . ?
C16_1 C17_1 C18_1 120.0 . . ?
C19_1 C18_1 C17_1 120.0 . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C20_1 C19_1 C18_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C15_1 120.0 . . ?
C19_1 C20_1 C4_1 131.7(10) . . ?
C15_1 C20_1 C4_1 108.3(10) . . ?
C22_1 C21_1 C26_1 120.0 . . ?
C22_1 C21_1 C3_1 127.6(9) . . ?
C26_1 C21_1 C3_1 112.4(9) . . ?
C21_1 C22_1 C23_1 120.0 . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C23_1 C22_1 H22_1 120.0 . . ?
N44_1 C23_1 C24_1 119.3(7) . . ?
N44_1 C23_1 C22_1 120.5(7) . . ?
C24_1 C23_1 C22_1 120.0 . . ?
C23_1 C24_1 C25_1 120.0 . . ?
C23_1 C24_1 H24_1 120.0 . . ?
C25_1 C24_1 H24_1 120.0 . . ?
C26_1 C25_1 C24_1 120.0 . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C24_1 C25_1 H25_1 120.0 . . ?
C25_1 C26_1 C21_1 120.0 . . ?
C25_1 C26_1 C4_1 129.2(10) . . ?
C21_1 C26_1 C4_1 110.7(9) . . ?
C12_1 N27_1 C31_1 132.9(7) . . ?
C12_1 N27_1 N28_1 119.1(7) . . ?
C31_1 N27_1 N28_1 108.0 . . ?
N27_1 N28_1 N29_1 108.0 . . ?
C30_1 N29_1 N28_1 108.0 . . ?
C30_1 N29_1 La4_5 123.8(5) . . ?
N28_1 N29_1 La4_5 124.6(5) . . ?
C33_1 C30_1 N29_1 117.6(7) . . ?
C33_1 C30_1 C31_1 134.3(7) . . ?
N29_1 C30_1 C31_1 108.0 . . ?
N27_1 C31_1 C30_1 108.0 . . ?
N27_1 C31_1 H31_1 126.0 . . ?
C30_1 C31_1 H31_1 126.0 . . ?
C33_1 N32_1 C37_1 120.0 . . ?
C33_1 N32_1 La4_5 120.7(5) . . ?
C37_1 N32_1 La4_5 119.2(5) . . ?
C30_1 C33_1 C34_1 124.5(7) . . ?
C30_1 C33_1 N32_1 115.3(7) . . ?
C34_1 C33_1 N32_1 120.0 . . ?
C33_1 C34_1 C35_1 120.0 . . ?
C33_1 C34_1 H34_1 120.0 . . ?
C35_1 C34_1 H34_1 120.0 . . ?
C36_1 C35_1 C34_1 120.0 . . ?
C36_1 C35_1 H35_1 120.0 . . ?
C34_1 C35_1 H35_1 120.0 . . ?
C35_1 C36_1 C37_1 120.0 . . ?
C35_1 C36_1 H36_1 120.0 . . ?
C37_1 C36_1 H36_1 120.0 . . ?
C36_1 C37_1 N32_1 120.0 . . ?
C36_1 C37_1 C38_1 129.8(11) . . ?
N32_1 C37_1 C38_1 110.0(11) . . ?
O39_1 C38_1 N40_1 117.8(18) . . ?
O39_1 C38_1 C37_1 123.0(18) . . ?
N40_1 C38_1 C37_1 119.0(18) . . ?
C38_1 O39_1 La4_5 127.6(12) . . ?
C38_1 N40_1 C41_1 128.1(19) . . ?
C38_1 N40_1 H40_1 115.9 . . ?
C41_1 N40_1 H40_1 115.9 . . ?
N40_1 C41_1 C43_1 104.8(16) . . ?
N40_1 C41_1 C42_1 109.8(17) . . ?
C43_1 C41_1 C42_1 122(2) . . ?
N40_1 C41_1 H41_1 106.3 . . ?
C43_1 C41_1 H41_1 106.3 . . ?
C42_1 C41_1 H41_1 106.3 . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C41_1 C43_1 H43A_1 109.5 . . ?
C41_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C41_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
C23_1 N44_1 C48_1 134.5(7) . . ?
C23_1 N44_1 N45_1 117.2(7) . . ?
C48_1 N44_1 N45_1 108.0 . . ?
N46_1 N45_1 N44_1 108.0 . . ?
N45_1 N46_1 C47_1 108.0 . . ?
N45_1 N46_1 La2_5 126.9(4) . . ?
C47_1 N46_1 La2_5 125.0(4) . . ?
C50_1 C47_1 C48_1 133.8(6) . . ?
C50_1 C47_1 N46_1 118.2(6) . . ?
C48_1 C47_1 N46_1 108.0 . . ?
N44_1 C48_1 C47_1 108.0 . . ?
N44_1 C48_1 H48_1 126.0 . . ?
C47_1 C48_1 H48_1 126.0 . . ?
C50_1 N49_1 C54_1 120.0 . . ?
C50_1 N49_1 La2_5 122.4(3) . . ?
C54_1 N49_1 La2_5 116.7(3) . . ?
C51_1 C50_1 N49_1 120.0 . . ?
C51_1 C50_1 C47_1 126.3(6) . . ?
N49_1 C50_1 C47_1 113.7(6) . . ?
C50_1 C51_1 C52_1 120.0 . . ?
C50_1 C51_1 H51_1 120.0 . . ?
C52_1 C51_1 H51_1 120.0 . . ?
C53_1 C52_1 C51_1 120.0 . . ?
C53_1 C52_1 H52_1 120.0 . . ?
C51_1 C52_1 H52_1 120.0 . . ?
C52_1 C53_1 C54_1 120.0 . . ?
C52_1 C53_1 H53_1 120.0 . . ?
C54_1 C53_1 H53_1 120.0 . . ?
C53_1 C54_1 N49_1 120.0 . . ?
C53_1 C54_1 C55_1 127.5(6) . . ?
N49_1 C54_1 C55_1 112.4(6) . . ?
O56_1 C55_1 N57_1 120.6(11) . . ?
O56_1 C55_1 C54_1 119.5(10) . . ?
N57_1 C55_1 C54_1 119.8(10) . . ?
C55_1 O56_1 La2_5 128.5(7) . . ?
C55_1 N57_1 C58_1 125.9(10) . . ?
C55_1 N57_1 H57_1 117.1 . . ?
C58_1 N57_1 H57_1 117.1 . . ?
C59_1 C58_1 C60_1 122.8(15) . . ?
C59_1 C58_1 N57_1 106.6(11) . . ?
C60_1 C58_1 N57_1 107.1(12) . . ?
C59_1 C58_1 H58_1 106.5 . . ?
C60_1 C58_1 H58_1 106.5 . . ?
N57_1 C58_1 H58_1 106.5 . . ?
C58_1 C59_1 H59A_1 109.5 . . ?
C58_1 C59_1 H59B_1 109.5 . . ?
H59A_1 C59_1 H59B_1 109.5 . . ?
C58_1 C59_1 H59C_1 109.5 . . ?
H59A_1 C59_1 H59C_1 109.5 . . ?
H59B_1 C59_1 H59C_1 109.5 . . ?
C58_1 C60_1 H60A_1 109.5 . . ?
C58_1 C60_1 H60B_1 109.5 . . ?
H60A_1 C60_1 H60B_1 109.5 . . ?
C58_1 C60_1 H60C_1 109.5 . . ?
H60A_1 C60_1 H60C_1 109.5 . . ?
H60B_1 C60_1 H60C_1 109.5 . . ?
C17_1 N61_1 N62_1 120.5(9) . . ?
C17_1 N61_1 C65_1 130.7(9) . . ?
N62_1 N61_1 C65_1 108.0 . . ?
N61_1 N62_1 N63_1 108.0 . . ?
C64_1 N63_1 N62_1 108.0 . . ?
C64_1 N63_1 La3_5 126.7(6) . . ?
N62_1 N63_1 La3_5 124.5(6) . . ?
C67_1 C64_1 C65_1 137.8(10) . . ?
C67_1 C64_1 N63_1 113.7(10) . . ?
C65_1 C64_1 N63_1 108.0 . . ?
C64_1 C65_1 N61_1 108.0 . . ?
C64_1 C65_1 H65_1 126.0 . . ?
N61_1 C65_1 H65_1 126.0 . . ?
C67_1 N66_1 C71_1 120.0 . . ?
C67_1 N66_1 La3_5 121.0(6) . . ?
C71_1 N66_1 La3_5 118.5(6) . . ?
C64_1 C67_1 C68_1 120.9(10) . . ?
C64_1 C67_1 N66_1 119.1(10) . . ?
C68_1 C67_1 N66_1 120.0 . . ?
C67_1 C68_1 C69_1 120.0 . . ?
C67_1 C68_1 H68_1 120.0 . . ?
C69_1 C68_1 H68_1 120.0 . . ?
C68_1 C69_1 C70_1 120.0 . . ?
C68_1 C69_1 H69_1 120.0 . . ?
C70_1 C69_1 H69_1 120.0 . . ?
C71_1 C70_1 C69_1 120.0 . . ?
C71_1 C70_1 H70_1 120.0 . . ?
C69_1 C70_1 H70_1 120.0 . . ?
C70_1 C71_1 N66_1 120.0 . . ?
C70_1 C71_1 C72_1 131.4(14) . . ?
N66_1 C71_1 C72_1 108.6(14) . . ?
O73_1 C72_1 N74_1 125(2) . . ?
O73_1 C72_1 C71_1 126(2) . . ?
N74_1 C72_1 C71_1 109(2) . . ?
C72_1 O73_1 La3_5 124.6(15) . . ?
C72_1 N74_1 C75_1 119(2) . . ?
C72_1 N74_1 H74_1 120.7 . . ?
C75_1 N74_1 H74_1 120.7 . . ?
C76_1 C75_1 C77_1 116(2) . . ?
C76_1 C75_1 N74_1 113(2) . . ?
C77_1 C75_1 N74_1 104(2) . . ?
C76_1 C75_1 H75_1 107.8 . . ?
C77_1 C75_1 H75_1 107.8 . . ?
N74_1 C75_1 H75_1 107.8 . . ?
C75_1 C76_1 H76A_1 109.5 . . ?
C75_1 C76_1 H76B_1 109.5 . . ?
H76A_1 C76_1 H76B_1 109.5 . . ?
C75_1 C76_1 H76C_1 109.5 . . ?
H76A_1 C76_1 H76C_1 109.5 . . ?
H76B_1 C76_1 H76C_1 109.5 . . ?
C75_1 C77_1 H77A_1 109.5 . . ?
C75_1 C77_1 H77B_1 109.5 . . ?
H77A_1 C77_1 H77B_1 109.5 . . ?
C75_1 C77_1 H77C_1 109.5 . . ?
H77A_1 C77_1 H77C_1 109.5 . . ?
H77B_1 C77_1 H77C_1 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1AB_2 109.5 . . ?
H1A_2 C1_2 H1AB_2 109.5 . . ?
C2_2 C1_2 H1AC_2 109.5 . . ?
H1A_2 C1_2 H1AC_2 109.5 . . ?
H1AB_2 C1_2 H1AC_2 109.5 . . ?
C1_2 C2_2 C3_2 113.2(12) . . ?
C1_2 C2_2 C5_2 113.1(10) . . ?
C3_2 C2_2 C5_2 106.3(12) . . ?
C1_2 C2_2 C4_2 112.2(14) . . ?
C3_2 C2_2 C4_2 107.3(10) . . ?
C5_2 C2_2 C4_2 104.2(10) . . ?
C55_2 C3_2 C9_2 111.8(9) . . ?
C55_2 C3_2 C6_2 110.2(10) . . ?
C9_2 C3_2 C6_2 110.4(13) . . ?
C55_2 C3_2 C2_2 105.8(11) . . ?
C9_2 C3_2 C2_2 102.9(10) . . ?
C6_2 C3_2 C2_2 115.6(11) . . ?
C7_2 C4_2 C33_2 113.6(12) . . ?
C7_2 C4_2 C60_2 112.3(11) . . ?
C33_2 C4_2 C60_2 106.5(8) . . ?
C7_2 C4_2 C2_2 120.3(12) . . ?
C33_2 C4_2 C2_2 102.7(10) . . ?
C60_2 C4_2 C2_2 99.7(11) . . ?
C32_2 C5_2 C10_2 116.4(9) . . ?
C32_2 C5_2 C8_2 108.7(10) . . ?
C10_2 C5_2 C8_2 110.1(13) . . ?
C32_2 C5_2 C2_2 106.2(12) . . ?
C10_2 C5_2 C2_2 103.3(10) . . ?
C8_2 C5_2 C2_2 112.0(10) . . ?
C3_2 C6_2 H6A_2 109.5 . . ?
C3_2 C6_2 H6AB_2 109.5 . . ?
H6A_2 C6_2 H6AB_2 109.5 . . ?
C3_2 C6_2 H6AC_2 109.5 . . ?
H6A_2 C6_2 H6AC_2 109.5 . . ?
H6AB_2 C6_2 H6AC_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7AB_2 109.5 . . ?
H7A_2 C7_2 H7AB_2 109.5 . . ?
C4_2 C7_2 H7AC_2 109.5 . . ?
H7A_2 C7_2 H7AC_2 109.5 . . ?
H7AB_2 C7_2 H7AC_2 109.5 . . ?
C5_2 C8_2 H8A_2 109.5 . . ?
C5_2 C8_2 H8AB_2 109.5 . . ?
H8A_2 C8_2 H8AB_2 109.5 . . ?
C5_2 C8_2 H8AC_2 109.5 . . ?
H8A_2 C8_2 H8AC_2 109.5 . . ?
H8AB_2 C8_2 H8AC_2 109.5 . . ?
C10_2 C9_2 C14_2 120.0 . . ?
C10_2 C9_2 C3_2 113.1(8) . . ?
C14_2 C9_2 C3_2 126.9(8) . . ?
C11_2 C10_2 C9_2 120.0 . . ?
C11_2 C10_2 C5_2 126.6(7) . . ?
C9_2 C10_2 C5_2 112.9(7) . . ?
C10_2 C11_2 C12_2 120.0 . . ?
C10_2 C11_2 H11_2 120.0 . . ?
C12_2 C11_2 H11_2 120.0 . . ?
C13_2 C12_2 C11_2 120.0 . . ?
C13_2 C12_2 H12_2 120.0 . . ?
C11_2 C12_2 H12_2 120.0 . . ?
C12_2 C13_2 C14_2 120.0 . . ?
C12_2 C13_2 N15_2 120.4(7) . . ?
C14_2 C13_2 N15_2 119.0(7) . . ?
C13_2 C14_2 C9_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C9_2 C14_2 H14_2 120.0 . . ?
C13_2 N15_2 N16_2 116.3(8) . . ?
C13_2 N15_2 C19_2 135.6(8) . . ?
N16_2 N15_2 C19_2 108.0 . . ?
N15_2 N16_2 N17_2 108.0 . . ?
C18_2 N17_2 N16_2 108.0 . . ?
C18_2 N17_2 La3_5 122.8(6) . . ?
N16_2 N17_2 La3_5 128.1(6) . . ?
C19_2 C18_2 N17_2 108.0 . . ?
C19_2 C18_2 C21_2 134.1(10) . . ?
N17_2 C18_2 C21_2 117.3(10) . . ?
C18_2 C19_2 N15_2 108.0 . . ?
C18_2 C19_2 H19_2 126.0 . . ?
N15_2 C19_2 H19_2 126.0 . . ?
C21_2 N20_2 C25_2 120.0 . . ?
C21_2 N20_2 La3_5 121.6(7) . . ?
C25_2 N20_2 La3_5 118.1(7) . . ?
N20_2 C21_2 C22_2 120.0 . . ?
N20_2 C21_2 C18_2 116.5(11) . . ?
C22_2 C21_2 C18_2 123.2(11) . . ?
C23_2 C22_2 C21_2 120.0 . . ?
C23_2 C22_2 H22_2 120.0 . . ?
C21_2 C22_2 H22_2 120.0 . . ?
C22_2 C23_2 C24_2 120.0 . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C24_2 C23_2 H23_2 120.0 . . ?
C25_2 C24_2 C23_2 120.0 . . ?
C25_2 C24_2 H24_2 120.0 . . ?
C23_2 C24_2 H24_2 120.0 . . ?
C24_2 C25_2 N20_2 120.0 . . ?
C24_2 C25_2 C26_2 131.1(13) . . ?
N20_2 C25_2 C26_2 108.8(13) . . ?
O27_2 C26_2 N28_2 121(2) . . ?
O27_2 C26_2 C25_2 121.9(17) . . ?
N28_2 C26_2 C25_2 117(2) . . ?
C26_2 O27_2 La3_5 123.5(15) . . ?
C26_2 N28_2 C29_2 121.1(19) . . ?
C26_2 N28_2 H28_2 119.5 . . ?
C29_2 N28_2 H28_2 119.5 . . ?
N28_2 C29_2 C30_2 103.9(18) . . ?
N28_2 C29_2 C31_2 110(2) . . ?
C30_2 C29_2 C31_2 111.0(17) . . ?
N28_2 C29_2 H29_2 110.7 . . ?
C30_2 C29_2 H29_2 110.7 . . ?
C31_2 C29_2 H29_2 110.7 . . ?
C29_2 C30_2 H30A_2 109.5 . . ?
C29_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
C29_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
C29_2 C31_2 H31A_2 109.5 . . ?
C29_2 C31_2 H31B_2 109.5 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
C29_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
C33_2 C32_2 C37_2 120.0 . . ?
C33_2 C32_2 C5_2 112.2(8) . . ?
C37_2 C32_2 C5_2 127.7(8) . . ?
C34_2 C33_2 C32_2 120.0 . . ?
C34_2 C33_2 C4_2 125.6(9) . . ?
C32_2 C33_2 C4_2 114.3(9) . . ?
C33_2 C34_2 C35_2 120.0 . . ?
C33_2 C34_2 H34_2 120.0 . . ?
C35_2 C34_2 H34_2 120.0 . . ?
C36_2 C35_2 C34_2 120.0 . . ?
C36_2 C35_2 H35_2 120.0 . . ?
C34_2 C35_2 H35_2 120.0 . . ?
N38_2 C36_2 C35_2 121.2(7) . . ?
N38_2 C36_2 C37_2 118.5(7) . . ?
C35_2 C36_2 C37_2 120.0 . . ?
C36_2 C37_2 C32_2 120.0 . . ?
C36_2 C37_2 H37_2 120.0 . . ?
C32_2 C37_2 H37_2 120.0 . . ?
C36_2 N38_2 N39_2 117.5(6) . . ?
C36_2 N38_2 C42_2 134.1(6) . . ?
N39_2 N38_2 C42_2 108.0 . . ?
N38_2 N39_2 N40_2 108.0 . . ?
N39_2 N40_2 C41_2 108.0 . . ?
N39_2 N40_2 La1_5 126.8(4) . . ?
C41_2 N40_2 La1_5 125.1(4) . . ?
C44_2 C41_2 C42_2 133.0(6) . . ?
C44_2 C41_2 N40_2 119.0(6) . . ?
C42_2 C41_2 N40_2 108.0 . . ?
C41_2 C42_2 N38_2 108.0 . . ?
C41_2 C42_2 H42_2 126.0 . . ?
N38_2 C42_2 H42_2 126.0 . . ?
C44_2 N43_2 C48_2 120.0 . . ?
C44_2 N43_2 La1_5 122.5(3) . . ?
C48_2 N43_2 La1_5 116.3(3) . . ?
C41_2 C44_2 N43_2 114.6(5) . . ?
C41_2 C44_2 C45_2 125.2(5) . . ?
N43_2 C44_2 C45_2 120.0 . . ?
C46_2 C45_2 C44_2 120.0 . . ?
C46_2 C45_2 H45_2 120.0 . . ?
C44_2 C45_2 H45_2 120.0 . . ?
C47_2 C46_2 C45_2 120.0 . . ?
C47_2 C46_2 H46_2 120.0 . . ?
C45_2 C46_2 H46_2 120.0 . . ?
C46_2 C47_2 C48_2 120.0 . . ?
C46_2 C47_2 H47_2 120.0 . . ?
C48_2 C47_2 H47_2 120.0 . . ?
C47_2 C48_2 N43_2 120.0 . . ?
C47_2 C48_2 C49_2 127.5(6) . . ?
N43_2 C48_2 C49_2 112.5(6) . . ?
O50_2 C49_2 N51_2 120.9(10) . . ?
O50_2 C49_2 C48_2 119.9(9) . . ?
N51_2 C49_2 C48_2 119.2(10) . . ?
C49_2 O50_2 La1_5 127.3(7) . . ?
C49_2 N51_2 C52_2 122.5(10) . . ?
C49_2 N51_2 H51_2 118.8 . . ?
C52_2 N51_2 H51_2 118.8 . . ?
N51_2 C52_2 C53_2 110.8(12) . . ?
N51_2 C52_2 C54_2 101.6(11) . . ?
C53_2 C52_2 C54_2 103.3(14) . . ?
N51_2 C52_2 H52_2 113.4 . . ?
C53_2 C52_2 H52_2 113.4 . . ?
C54_2 C52_2 H52_2 113.4 . . ?
C52_2 C53_2 H53A_2 109.5 . . ?
C52_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
C52_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C52_2 C54_2 H54A_2 109.5 . . ?
C52_2 C54_2 H54B_2 109.5 . . ?
H54A_2 C54_2 H54B_2 109.5 . . ?
C52_2 C54_2 H54C_2 109.5 . . ?
H54A_2 C54_2 H54C_2 109.5 . . ?
H54B_2 C54_2 H54C_2 109.5 . . ?
C56_2 C55_2 C60_2 120.0 . . ?
C56_2 C55_2 C3_2 129.4(8) . . ?
C60_2 C55_2 C3_2 110.5(8) . . ?
C57_2 C56_2 C55_2 120.0 . . ?
C57_2 C56_2 H56_2 120.0 . . ?
C55_2 C56_2 H56_2 120.0 . . ?
N61_2 C57_2 C56_2 120.0(6) . . ?
N61_2 C57_2 C58_2 119.9(6) . . ?
C56_2 C57_2 C58_2 120.0 . . ?
C57_2 C58_2 C59_2 120.0 . . ?
C57_2 C58_2 H58_2 120.0 . . ?
C59_2 C58_2 H58_2 120.0 . . ?
C60_2 C59_2 C58_2 120.0 . . ?
C60_2 C59_2 H59_2 120.0 . . ?
C58_2 C59_2 H59_2 120.0 . . ?
C59_2 C60_2 C55_2 120.0 . . ?
C59_2 C60_2 C4_2 123.4(9) . . ?
C55_2 C60_2 C4_2 116.3(8) . . ?
C57_2 N61_2 C65_2 134.1(6) . . ?
C57_2 N61_2 N62_2 116.9(6) . . ?
C65_2 N61_2 N62_2 108.0 . . ?
N63_2 N62_2 N61_2 108.0 . . ?
C64_2 N63_2 N62_2 108.0 . . ?
C64_2 N63_2 La2_5 124.1(3) . . ?
N62_2 N63_2 La2_5 126.7(3) . . ?
C67_2 C64_2 N63_2 118.3(5) . . ?
C67_2 C64_2 C65_2 133.7(5) . . ?
N63_2 C64_2 C65_2 108.0 . . ?
C64_2 C65_2 N61_2 108.0 . . ?
C64_2 C65_2 H65_2 126.0 . . ?
N61_2 C65_2 H65_2 126.0 . . ?
C67_2 N66_2 C71_2 120.0 . . ?
C67_2 N66_2 La2_5 122.6(3) . . ?
C71_2 N66_2 La2_5 116.2(3) . . ?
C64_2 C67_2 C68_2 126.4(5) . . ?
C64_2 C67_2 N66_2 113.6(5) . . ?
C68_2 C67_2 N66_2 120.0 . . ?
C69_2 C68_2 C67_2 120.0 . . ?
C69_2 C68_2 H68_2 120.0 . . ?
C67_2 C68_2 H68_2 120.0 . . ?
C68_2 C69_2 C70_2 120.0 . . ?
C68_2 C69_2 H69_2 120.0 . . ?
C70_2 C69_2 H69_2 120.0 . . ?
C69_2 C70_2 C71_2 120.0 . . ?
C69_2 C70_2 H70_2 120.0 . . ?
C71_2 C70_2 H70_2 120.0 . . ?
C70_2 C71_2 N66_2 120.0 . . ?
C70_2 C71_2 C72_2 126.4(6) . . ?
N66_2 C71_2 C72_2 113.6(6) . . ?
O73_2 C72_2 N74_2 120.5(10) . . ?
O73_2 C72_2 C71_2 119.4(9) . . ?
N74_2 C72_2 C71_2 120.1(10) . . ?
C72_2 O73_2 La2_5 126.9(7) . . ?
C72_2 N74_2 C75_2 122.7(10) . . ?
C72_2 N74_2 H74_2 118.7 . . ?
C75_2 N74_2 H74_2 118.7 . . ?
N74_2 C75_2 C76_2 110.7(11) . . ?
N74_2 C75_2 C77_2 110.8(10) . . ?
C76_2 C75_2 C77_2 114.2(12) . . ?
N74_2 C75_2 H75_2 106.9 . . ?
C76_2 C75_2 H75_2 106.9 . . ?
C77_2 C75_2 H75_2 106.9 . . ?
C75_2 C76_2 H76A_2 109.5 . . ?
C75_2 C76_2 H76B_2 109.5 . . ?
H76A_2 C76_2 H76B_2 109.5 . . ?
C75_2 C76_2 H76C_2 109.5 . . ?
H76A_2 C76_2 H76C_2 109.5 . . ?
H76B_2 C76_2 H76C_2 109.5 . . ?
C75_2 C77_2 H77A_2 109.5 . . ?
C75_2 C77_2 H77B_2 109.5 . . ?
H77A_2 C77_2 H77B_2 109.5 . . ?
C75_2 C77_2 H77C_2 109.5 . . ?
H77A_2 C77_2 H77C_2 109.5 . . ?
H77B_2 C77_2 H77C_2 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1AB_3 109.5 . . ?
H1A_3 C1_3 H1AB_3 109.5 . . ?
C2_3 C1_3 H1AC_3 109.5 . . ?
H1A_3 C1_3 H1AC_3 109.5 . . ?
H1AB_3 C1_3 H1AC_3 109.5 . . ?
C1_3 C2_3 C3_3 116.1(8) . . ?
C1_3 C2_3 C5_3 110.9(9) . . ?
C3_3 C2_3 C5_3 108.3(8) . . ?
C1_3 C2_3 C4_3 109.7(9) . . ?
C3_3 C2_3 C4_3 107.0(9) . . ?
C5_3 C2_3 C4_3 104.0(8) . . ?
C32_3 C3_3 C6_3 112.1(8) . . ?
C32_3 C3_3 C9_3 112.0(7) . . ?
C6_3 C3_3 C9_3 110.3(8) . . ?
C32_3 C3_3 C2_3 103.1(8) . . ?
C6_3 C3_3 C2_3 115.9(8) . . ?
C9_3 C3_3 C2_3 102.9(8) . . ?
C37_3 C4_3 C56_3 111.6(8) . . ?
C37_3 C4_3 C7_3 111.3(10) . . ?
C56_3 C4_3 C7_3 109.7(10) . . ?
C37_3 C4_3 C2_3 102.6(8) . . ?
C56_3 C4_3 C2_3 104.1(8) . . ?
C7_3 C4_3 C2_3 117.1(10) . . ?
C8_3 C5_3 C55_3 109.9(9) . . ?
C8_3 C5_3 C10_3 114.7(10) . . ?
C55_3 C5_3 C10_3 107.6(7) . . ?
C8_3 C5_3 C2_3 115.9(9) . . ?
C55_3 C5_3 C2_3 105.6(8) . . ?
C10_3 C5_3 C2_3 102.3(8) . . ?
C3_3 C6_3 H6A_3 109.5 . . ?
C3_3 C6_3 H6AB_3 109.5 . . ?
H6A_3 C6_3 H6AB_3 109.5 . . ?
C3_3 C6_3 H6AC_3 109.5 . . ?
H6A_3 C6_3 H6AC_3 109.5 . . ?
H6AB_3 C6_3 H6AC_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7AB_3 109.5 . . ?
H7A_3 C7_3 H7AB_3 109.5 . . ?
C4_3 C7_3 H7AC_3 109.5 . . ?
H7A_3 C7_3 H7AC_3 109.5 . . ?
H7AB_3 C7_3 H7AC_3 109.5 . . ?
C5_3 C8_3 H8A_3 109.5 . . ?
C5_3 C8_3 H8AB_3 109.5 . . ?
H8A_3 C8_3 H8AB_3 109.5 . . ?
C5_3 C8_3 H8AC_3 109.5 . . ?
H8A_3 C8_3 H8AC_3 109.5 . . ?
H8AB_3 C8_3 H8AC_3 109.5 . . ?
C10_3 C9_3 C14_3 120.0 . . ?
C10_3 C9_3 C3_3 112.6(6) . . ?
C14_3 C9_3 C3_3 127.3(6) . . ?
C9_3 C10_3 C11_3 120.0 . . ?
C9_3 C10_3 C5_3 113.9(6) . . ?
C11_3 C10_3 C5_3 126.0(6) . . ?
C12_3 C11_3 C10_3 120.0 . . ?
C12_3 C11_3 H11_3 120.0 . . ?
C10_3 C11_3 H11_3 120.0 . . ?
C11_3 C12_3 C13_3 120.0 . . ?
C11_3 C12_3 H12_3 120.0 . . ?
C13_3 C12_3 H12_3 120.0 . . ?
N15_3 C13_3 C14_3 120.3(5) . . ?
N15_3 C13_3 C12_3 118.8(5) . . ?
C14_3 C13_3 C12_3 120.0 . . ?
C13_3 C14_3 C9_3 120.0 . . ?
C13_3 C14_3 H14_3 120.0 . . ?
C9_3 C14_3 H14_3 120.0 . . ?
C13_3 N15_3 N16_3 117.1(5) . . ?
C13_3 N15_3 C19_3 134.7(5) . . ?
N16_3 N15_3 C19_3 108.0 . . ?
N17_3 N16_3 N15_3 108.0 . . ?
N16_3 N17_3 C18_3 108.0 . . ?
N16_3 N17_3 La1_5 127.5(3) . . ?
C18_3 N17_3 La1_5 122.6(3) . . ?
C21_3 C18_3 C19_3 133.5(5) . . ?
C21_3 C18_3 N17_3 118.5(5) . . ?
C19_3 C18_3 N17_3 108.0 . . ?
N15_3 C19_3 C18_3 108.0 . . ?
N15_3 C19_3 H19_3 126.0 . . ?
C18_3 C19_3 H19_3 126.0 . . ?
C21_3 N20_3 C25_3 120.0 . . ?
C21_3 N20_3 La1_5 122.5(3) . . ?
C25_3 N20_3 La1_5 117.5(3) . . ?
C18_3 C21_3 N20_3 115.7(5) . . ?
C18_3 C21_3 C22_3 124.1(5) . . ?
N20_3 C21_3 C22_3 120.0 . . ?
C23_3 C22_3 C21_3 120.0 . . ?
C23_3 C22_3 H22_3 120.0 . . ?
C21_3 C22_3 H22_3 120.0 . . ?
C24_3 C23_3 C22_3 120.0 . . ?
C24_3 C23_3 H23_3 120.0 . . ?
C22_3 C23_3 H23_3 120.0 . . ?
C23_3 C24_3 C25_3 120.0 . . ?
C23_3 C24_3 H24_3 120.0 . . ?
C25_3 C24_3 H24_3 120.0 . . ?
C24_3 C25_3 N20_3 120.0 . . ?
C24_3 C25_3 C26_3 127.0(6) . . ?
N20_3 C25_3 C26_3 112.9(6) . . ?
O27_3 C26_3 N28_3 120.6(12) . . ?
O27_3 C26_3 C25_3 120.9(10) . . ?
N28_3 C26_3 C25_3 118.4(11) . . ?
C26_3 O27_3 La1_5 127.7(7) . . ?
C26_3 N28_3 C29_3 123.7(12) . . ?
C26_3 N28_3 H28_3 118.1 . . ?
C29_3 N28_3 H28_3 118.1 . . ?
N28_3 C29_3 C31_3 109.3(14) . . ?
N28_3 C29_3 C30_3 106.4(15) . . ?
C31_3 C29_3 C30_3 109.7(15) . . ?
N28_3 C29_3 H29_3 110.4 . . ?
C31_3 C29_3 H29_3 110.4 . . ?
C30_3 C29_3 H29_3 110.4 . . ?
C29_3 C30_3 H30A_3 109.5 . . ?
C29_3 C30_3 H30B_3 109.5 . . ?
H30A_3 C30_3 H30B_3 109.5 . . ?
C29_3 C30_3 H30C_3 109.5 . . ?
H30A_3 C30_3 H30C_3 109.5 . . ?
H30B_3 C30_3 H30C_3 109.5 . . ?
C29_3 C31_3 H31A_3 109.5 . . ?
C29_3 C31_3 H31B_3 109.5 . . ?
H31A_3 C31_3 H31B_3 109.5 . . ?
C29_3 C31_3 H31C_3 109.5 . . ?
H31A_3 C31_3 H31C_3 109.5 . . ?
H31B_3 C31_3 H31C_3 109.5 . . ?
C33_3 C32_3 C37_3 120.0 . . ?
C33_3 C32_3 C3_3 126.1(6) . . ?
C37_3 C32_3 C3_3 113.6(6) . . ?
C34_3 C33_3 C32_3 120.0 . . ?
C34_3 C33_3 H33_3 120.0 . . ?
C32_3 C33_3 H33_3 120.0 . . ?
N38_3 C34_3 C33_3 121.2(5) . . ?
N38_3 C34_3 C35_3 118.4(5) . . ?
C33_3 C34_3 C35_3 120.0 . . ?
C36_3 C35_3 C34_3 120.0 . . ?
C36_3 C35_3 H35_3 120.0 . . ?
C34_3 C35_3 H35_3 120.0 . . ?
C35_3 C36_3 C37_3 120.0 . . ?
C35_3 C36_3 H36_3 120.0 . . ?
C37_3 C36_3 H36_3 120.0 . . ?
C36_3 C37_3 C32_3 120.0 . . ?
C36_3 C37_3 C4_3 126.5(6) . . ?
C32_3 C37_3 C4_3 113.2(6) . . ?
C34_3 N38_3 N39_3 120.8(5) . . ?
C34_3 N38_3 C42_3 130.5(6) . . ?
N39_3 N38_3 C42_3 108.0 . . ?
N40_3 N39_3 N38_3 108.0 . . ?
N39_3 N40_3 C41_3 108.0 . . ?
N39_3 N40_3 La2_5 126.7(3) . . ?
C41_3 N40_3 La2_5 123.5(4) . . ?
C44_3 C41_3 N40_3 118.3(6) . . ?
C44_3 C41_3 C42_3 133.7(6) . . ?
N40_3 C41_3 C42_3 108.0 . . ?
N38_3 C42_3 C41_3 108.0 . . ?
N38_3 C42_3 H42_3 126.0 . . ?
C41_3 C42_3 H42_3 126.0 . . ?
C44_3 N43_3 C48_3 120.0 . . ?
C44_3 N43_3 La2_5 120.9(4) . . ?
C48_3 N43_3 La2_5 119.0(4) . . ?
C41_3 C44_3 N43_3 116.4(6) . . ?
C41_3 C44_3 C45_3 123.6(6) . . ?
N43_3 C44_3 C45_3 120.0 . . ?
C44_3 C45_3 C46_3 120.0 . . ?
C44_3 C45_3 H45_3 120.0 . . ?
C46_3 C45_3 H45_3 120.0 . . ?
C47_3 C46_3 C45_3 120.0 . . ?
C47_3 C46_3 H46_3 120.0 . . ?
C45_3 C46_3 H46_3 120.0 . . ?
C48_3 C47_3 C46_3 120.0 . . ?
C48_3 C47_3 H47_3 120.0 . . ?
C46_3 C47_3 H47_3 120.0 . . ?
C47_3 C48_3 N43_3 120.0 . . ?
C47_3 C48_3 C49_3 128.7(8) . . ?
N43_3 C48_3 C49_3 111.2(8) . . ?
O50_3 C49_3 N51_3 119.0(12) . . ?
O50_3 C49_3 C48_3 122.1(11) . . ?
N51_3 C49_3 C48_3 118.7(12) . . ?
C49_3 O50_3 La2_5 125.9(7) . . ?
C49_3 N51_3 C52_3 122.7(13) . . ?
C49_3 N51_3 H51_3 118.7 . . ?
C52_3 N51_3 H51_3 118.7 . . ?
N51_3 C52_3 C54_3 111.8(14) . . ?
N51_3 C52_3 C53_3 103.6(17) . . ?
C54_3 C52_3 C53_3 105(2) . . ?
N51_3 C52_3 H52_3 111.8 . . ?
C54_3 C52_3 H52_3 111.8 . . ?
C53_3 C52_3 H52_3 111.8 . . ?
C52_3 C53_3 H53A_3 109.5 . . ?
C52_3 C53_3 H53B_3 109.5 . . ?
H53A_3 C53_3 H53B_3 109.5 . . ?
C52_3 C53_3 H53C_3 109.5 . . ?
H53A_3 C53_3 H53C_3 109.5 . . ?
H53B_3 C53_3 H53C_3 109.5 . . ?
C52_3 C54_3 H54A_3 109.5 . . ?
C52_3 C54_3 H54B_3 109.5 . . ?
H54A_3 C54_3 H54B_3 109.5 . . ?
C52_3 C54_3 H54C_3 109.5 . . ?
H54A_3 C54_3 H54C_3 109.5 . . ?
H54B_3 C54_3 H54C_3 109.5 . . ?
C56_3 C55_3 C60_3 120.0 . . ?
C56_3 C55_3 C5_3 112.7(6) . . ?
C60_3 C55_3 C5_3 126.9(6) . . ?
C57_3 C56_3 C55_3 120.0 . . ?
C57_3 C56_3 C4_3 127.1(6) . . ?
C55_3 C56_3 C4_3 112.8(6) . . ?
C56_3 C57_3 C58_3 120.0 . . ?
C56_3 C57_3 H57_3 120.0 . . ?
C58_3 C57_3 H57_3 120.0 . . ?
N61_3 C58_3 C59_3 120.1(6) . . ?
N61_3 C58_3 C57_3 119.9(6) . . ?
C59_3 C58_3 C57_3 120.0 . . ?
C60_3 C59_3 C58_3 120.0 . . ?
C60_3 C59_3 H59_3 120.0 . . ?
C58_3 C59_3 H59_3 120.0 . . ?
C59_3 C60_3 C55_3 120.0 . . ?
C59_3 C60_3 H60_3 120.0 . . ?
C55_3 C60_3 H60_3 120.0 . . ?
C58_3 N61_3 N62_3 118.8(7) . . ?
C58_3 N61_3 C65_3 132.8(7) . . ?
N62_3 N61_3 C65_3 108.0 . . ?
N61_3 N62_3 N63_3 108.0 . . ?
C64_3 N63_3 N62_3 108.0 . . ?
C64_3 N63_3 La4_5 123.7(4) . . ?
N62_3 N63_3 La4_5 124.3(4) . . ?
C67_3 C64_3 N63_3 118.8(8) . . ?
C67_3 C64_3 C65_3 133.0(8) . . ?
N63_3 C64_3 C65_3 108.0 . . ?
C64_3 C65_3 N61_3 108.0 . . ?
C64_3 C65_3 H65_3 126.0 . . ?
N61_3 C65_3 H65_3 126.0 . . ?
C67_3 N66_3 C71_3 120.0 . . ?
C67_3 N66_3 La4_5 121.6(5) . . ?
C71_3 N66_3 La4_5 118.1(5) . . ?
N66_3 C67_3 C68_3 120.0 . . ?
N66_3 C67_3 C64_3 114.5(8) . . ?
C68_3 C67_3 C64_3 125.1(8) . . ?
C67_3 C68_3 C69_3 120.0 . . ?
C67_3 C68_3 H68_3 120.0 . . ?
C69_3 C68_3 H68_3 120.0 . . ?
C70_3 C69_3 C68_3 120.0 . . ?
C70_3 C69_3 H69_3 120.0 . . ?
C68_3 C69_3 H69_3 120.0 . . ?
C69_3 C70_3 C71_3 120.0 . . ?
C69_3 C70_3 H70_3 120.0 . . ?
C71_3 C70_3 H70_3 120.0 . . ?
C72_3 C71_3 C70_3 129.0(11) . . ?
C72_3 C71_3 N66_3 110.9(10) . . ?
C70_3 C71_3 N66_3 120.0 . . ?
O73_3 C72_3 C71_3 125.9(15) . . ?
O73_3 C72_3 N74_3 117.1(19) . . ?
C71_3 C72_3 N74_3 116.9(18) . . ?
C72_3 O73_3 La4_5 122.5(12) . . ?
C72_3 N74_3 C75_3 120.2(17) . . ?
C72_3 N74_3 H74_3 119.9 . . ?
C75_3 N74_3 H74_3 119.9 . . ?
N74_3 C75_3 C76_3 109.0(19) . . ?
N74_3 C75_3 C77_3 102.3(19) . . ?
C76_3 C75_3 C77_3 111(2) . . ?
N74_3 C75_3 H75_3 111.4 . . ?
C76_3 C75_3 H75_3 111.4 . . ?
C77_3 C75_3 H75_3 111.4 . . ?
C75_3 C76_3 H76A_3 109.5 . . ?
C75_3 C76_3 H76B_3 109.5 . . ?
H76A_3 C76_3 H76B_3 109.5 . . ?
C75_3 C76_3 H76C_3 109.5 . . ?
H76A_3 C76_3 H76C_3 109.5 . . ?
H76B_3 C76_3 H76C_3 109.5 . . ?
C75_3 C77_3 H77A_3 109.5 . . ?
C75_3 C77_3 H77B_3 109.5 . . ?
H77A_3 C77_3 H77B_3 109.5 . . ?
C75_3 C77_3 H77C_3 109.5 . . ?
H77A_3 C77_3 H77C_3 109.5 . . ?
H77B_3 C77_3 H77C_3 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1AB_4 109.5 . . ?
H1A_4 C1_4 H1AB_4 109.5 . . ?
C2_4 C1_4 H1AC_4 109.5 . . ?
H1A_4 C1_4 H1AC_4 109.5 . . ?
H1AB_4 C1_4 H1AC_4 109.5 . . ?
C1_4 C2_4 C4_4 116.4(11) . . ?
C1_4 C2_4 C5_4 113.8(11) . . ?
C4_4 C2_4 C5_4 102.7(10) . . ?
C1_4 C2_4 C3_4 109.3(10) . . ?
C4_4 C2_4 C3_4 107.4(10) . . ?
C5_4 C2_4 C3_4 106.6(9) . . ?
C6_4 C3_4 C9_4 112.7(9) . . ?
C6_4 C3_4 C32_4 110.7(9) . . ?
C9_4 C3_4 C32_4 112.9(8) . . ?
C6_4 C3_4 C2_4 115.8(10) . . ?
C9_4 C3_4 C2_4 101.5(8) . . ?
C32_4 C3_4 C2_4 102.7(8) . . ?
C56_4 C4_4 C37_4 110.2(11) . . ?
C56_4 C4_4 C2_4 107.3(10) . . ?
C37_4 C4_4 C2_4 103.2(9) . . ?
C56_4 C4_4 C7_4 114.9(11) . . ?
C37_4 C4_4 C7_4 107.7(11) . . ?
C2_4 C4_4 C7_4 112.9(12) . . ?
C55_4 C5_4 C10_4 114.2(9) . . ?
C55_4 C5_4 C8_4 107.5(9) . . ?
C10_4 C5_4 C8_4 109.2(10) . . ?
C55_4 C5_4 C2_4 105.3(10) . . ?
C10_4 C5_4 C2_4 104.1(8) . . ?
C8_4 C5_4 C2_4 116.8(11) . . ?
C3_4 C6_4 H6A_4 109.5 . . ?
C3_4 C6_4 H6AB_4 109.5 . . ?
H6A_4 C6_4 H6AB_4 109.5 . . ?
C3_4 C6_4 H6AC_4 109.5 . . ?
H6A_4 C6_4 H6AC_4 109.5 . . ?
H6AB_4 C6_4 H6AC_4 109.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7AB_4 109.5 . . ?
H7A_4 C7_4 H7AB_4 109.5 . . ?
C4_4 C7_4 H7AC_4 109.5 . . ?
H7A_4 C7_4 H7AC_4 109.5 . . ?
H7AB_4 C7_4 H7AC_4 109.5 . . ?
C5_4 C8_4 H8A_4 109.5 . . ?
C5_4 C8_4 H8AB_4 109.5 . . ?
H8A_4 C8_4 H8AB_4 109.5 . . ?
C5_4 C8_4 H8AC_4 109.5 . . ?
H8A_4 C8_4 H8AC_4 109.5 . . ?
H8AB_4 C8_4 H8AC_4 109.5 . . ?
C10_4 C9_4 C14_4 120.0 . . ?
C10_4 C9_4 C3_4 114.4(6) . . ?
C14_4 C9_4 C3_4 125.5(6) . . ?
C9_4 C10_4 C11_4 120.0 . . ?
C9_4 C10_4 C5_4 112.9(6) . . ?
C11_4 C10_4 C5_4 126.7(6) . . ?
C12_4 C11_4 C10_4 120.0 . . ?
C12_4 C11_4 H11_4 120.0 . . ?
C10_4 C11_4 H11_4 120.0 . . ?
C11_4 C12_4 C13_4 120.0 . . ?
C11_4 C12_4 H12_4 120.0 . . ?
C13_4 C12_4 H12_4 120.0 . . ?
N15_4 C13_4 C14_4 119.1(5) . . ?
N15_4 C13_4 C12_4 120.1(5) . . ?
C14_4 C13_4 C12_4 120.0 . . ?
C13_4 C14_4 C9_4 120.0 . . ?
C13_4 C14_4 H14_4 120.0 . . ?
C9_4 C14_4 H14_4 120.0 . . ?
C13_4 N15_4 N16_4 118.4(5) . . ?
C13_4 N15_4 C19_4 132.9(5) . . ?
N16_4 N15_4 C19_4 108.0 . . ?
N17_4 N16_4 N15_4 108.0 . . ?
N16_4 N17_4 C18_4 108.0 . . ?
N16_4 N17_4 La1_5 127.0(3) . . ?
C18_4 N17_4 La1_5 124.5(3) . . ?
C21_4 C18_4 N17_4 119.9(5) . . ?
C21_4 C18_4 C19_4 132.0(5) . . ?
N17_4 C18_4 C19_4 108.0 . . ?
N15_4 C19_4 C18_4 108.0 . . ?
N15_4 C19_4 H19_4 126.0 . . ?
C18_4 C19_4 H19_4 126.0 . . ?
C21_4 N20_4 C25_4 120.0 . . ?
C21_4 N20_4 La1_5 122.0(3) . . ?
C25_4 N20_4 La1_5 117.8(3) . . ?
C18_4 C21_4 N20_4 114.0(5) . . ?
C18_4 C21_4 C22_4 125.9(5) . . ?
N20_4 C21_4 C22_4 120.0 . . ?
C23_4 C22_4 C21_4 120.0 . . ?
C23_4 C22_4 H22_4 120.0 . . ?
C21_4 C22_4 H22_4 120.0 . . ?
C22_4 C23_4 C24_4 120.0 . . ?
C22_4 C23_4 H23_4 120.0 . . ?
C24_4 C23_4 H23_4 120.0 . . ?
C23_4 C24_4 C25_4 120.0 . . ?
C23_4 C24_4 H24_4 120.0 . . ?
C25_4 C24_4 H24_4 120.0 . . ?
C24_4 C25_4 N20_4 120.0 . . ?
C24_4 C25_4 C26_4 128.1(9) . . ?
N20_4 C25_4 C26_4 111.1(9) . . ?
O27_4 C26_4 C25_4 121.8(14) . . ?
O27_4 C26_4 N28_4 124.5(13) . . ?
C25_4 C26_4 N28_4 113.7(14) . . ?
C26_4 O27_4 La1_5 128.8(9) . . ?
C26_4 N28_4 C29_4 120.9(15) . . ?
C26_4 N28_4 H28_4 119.6 . . ?
C29_4 N28_4 H28_4 119.6 . . ?
N28_4 C29_4 C30_4 113.5(17) . . ?
N28_4 C29_4 C31_4 107.9(17) . . ?
C30_4 C29_4 C31_4 114(2) . . ?
N28_4 C29_4 H29_4 107.0 . . ?
C30_4 C29_4 H29_4 107.0 . . ?
C31_4 C29_4 H29_4 107.0 . . ?
C29_4 C30_4 H30A_4 109.5 . . ?
C29_4 C30_4 H30B_4 109.5 . . ?
H30A_4 C30_4 H30B_4 109.5 . . ?
C29_4 C30_4 H30C_4 109.5 . . ?
H30A_4 C30_4 H30C_4 109.5 . . ?
H30B_4 C30_4 H30C_4 109.5 . . ?
C29_4 C31_4 H31A_4 109.5 . . ?
C29_4 C31_4 H31B_4 109.5 . . ?
H31A_4 C31_4 H31B_4 109.5 . . ?
C29_4 C31_4 H31C_4 109.5 . . ?
H31A_4 C31_4 H31C_4 109.5 . . ?
H31B_4 C31_4 H31C_4 109.5 . . ?
C37_4 C32_4 C33_4 120.0 . . ?
C37_4 C32_4 C3_4 113.2(6) . . ?
C33_4 C32_4 C3_4 126.8(6) . . ?
C34_4 C33_4 C32_4 120.0 . . ?
C34_4 C33_4 H33_4 120.0 . . ?
C32_4 C33_4 H33_4 120.0 . . ?
N38_4 C34_4 C35_4 118.8(6) . . ?
N38_4 C34_4 C33_4 120.8(6) . . ?
C35_4 C34_4 C33_4 120.0 . . ?
C34_4 C35_4 C36_4 120.0 . . ?
C34_4 C35_4 H35_4 120.0 . . ?
C36_4 C35_4 H35_4 120.0 . . ?
C37_4 C36_4 C35_4 120.0 . . ?
C37_4 C36_4 H36_4 120.0 . . ?
C35_4 C36_4 H36_4 120.0 . . ?
C36_4 C37_4 C32_4 120.0 . . ?
C36_4 C37_4 C4_4 126.5(7) . . ?
C32_4 C37_4 C4_4 113.5(7) . . ?
C34_4 N38_4 N39_4 118.8(6) . . ?
C34_4 N38_4 C42_4 133.1(6) . . ?
N39_4 N38_4 C42_4 108.0 . . ?
N40_4 N39_4 N38_4 108.0 . . ?
N39_4 N40_4 C41_4 108.0 . . ?
N39_4 N40_4 La4_5 127.0(4) . . ?
C41_4 N40_4 La4_5 121.0(4) . . ?
C44_4 C41_4 C42_4 132.0(6) . . ?
C44_4 C41_4 N40_4 120.0(6) . . ?
C42_4 C41_4 N40_4 108.0 . . ?
C41_4 C42_4 N38_4 108.0 . . ?
C41_4 C42_4 H42_4 126.0 . . ?
N38_4 C42_4 H42_4 126.0 . . ?
C44_4 N43_4 C48_4 120.0 . . ?
C44_4 N43_4 La4_5 121.5(4) . . ?
C48_4 N43_4 La4_5 118.3(4) . . ?
C41_4 C44_4 C45_4 125.2(6) . . ?
C41_4 C44_4 N43_4 114.2(6) . . ?
C45_4 C44_4 N43_4 120.0 . . ?
C46_4 C45_4 C44_4 120.0 . . ?
C46_4 C45_4 H45_4 120.0 . . ?
C44_4 C45_4 H45_4 120.0 . . ?
C45_4 C46_4 C47_4 120.0 . . ?
C45_4 C46_4 H46_4 120.0 . . ?
C47_4 C46_4 H46_4 120.0 . . ?
C48_4 C47_4 C46_4 120.0 . . ?
C48_4 C47_4 H47_4 120.0 . . ?
C46_4 C47_4 H47_4 120.0 . . ?
C47_4 C48_4 N43_4 120.0 . . ?
C47_4 C48_4 C49_4 127.4(8) . . ?
N43_4 C48_4 C49_4 112.6(8) . . ?
O50_4 C49_4 N51_4 114.8(14) . . ?
O50_4 C49_4 C48_4 122.6(13) . . ?
N51_4 C49_4 C48_4 122.5(13) . . ?
C49_4 O50_4 La4_5 126.5(9) . . ?
C49_4 N51_4 C52_4 130.1(15) . . ?
C49_4 N51_4 H51_4 115.0 . . ?
C52_4 N51_4 H51_4 115.0 . . ?
N51_4 C52_4 C53_4 100.4(17) . . ?
N51_4 C52_4 C54_4 115.5(17) . . ?
C53_4 C52_4 C54_4 118(2) . . ?
N51_4 C52_4 H52_4 107.3 . . ?
C53_4 C52_4 H52_4 107.3 . . ?
C54_4 C52_4 H52_4 107.3 . . ?
C52_4 C53_4 H53A_4 109.5 . . ?
C52_4 C53_4 H53B_4 109.5 . . ?
H53A_4 C53_4 H53B_4 109.5 . . ?
C52_4 C53_4 H53C_4 109.5 . . ?
H53A_4 C53_4 H53C_4 109.5 . . ?
H53B_4 C53_4 H53C_4 109.5 . . ?
C52_4 C54_4 H54A_4 109.5 . . ?
C52_4 C54_4 H54B_4 109.5 . . ?
H54A_4 C54_4 H54B_4 109.5 . . ?
C52_4 C54_4 H54C_4 109.5 . . ?
H54A_4 C54_4 H54C_4 109.5 . . ?
H54B_4 C54_4 H54C_4 109.5 . . ?
C56_4 C55_4 C60_4 120.0 . . ?
C56_4 C55_4 C5_4 111.5(8) . . ?
C60_4 C55_4 C5_4 128.5(8) . . ?
C55_4 C56_4 C57_4 120.0 . . ?
C55_4 C56_4 C4_4 113.1(9) . . ?
C57_4 C56_4 C4_4 126.9(9) . . ?
C58_4 C57_4 C56_4 120.0 . . ?
C58_4 C57_4 H57_4 120.0 . . ?
C56_4 C57_4 H57_4 120.0 . . ?
C59_4 C58_4 C57_4 120.0 . . ?
C59_4 C58_4 H58_4 120.0 . . ?
C57_4 C58_4 H58_4 120.0 . . ?
N61_4 C59_4 C58_4 117.1(9) . . ?
N61_4 C59_4 C60_4 122.5(9) . . ?
C58_4 C59_4 C60_4 120.0 . . ?
C59_4 C60_4 C55_4 120.0 . . ?
C59_4 C60_4 H60_4 120.0 . . ?
C55_4 C60_4 H60_4 120.0 . . ?
C59_4 N61_4 C65_4 132.4(9) . . ?
C59_4 N61_4 N62_4 119.6(9) . . ?
C65_4 N61_4 N62_4 108.0 . . ?
N63_4 N62_4 N61_4 108.0 . . ?
N62_4 N63_4 C64_4 108.0 . . ?
N62_4 N63_4 La3_5 128.6(6) . . ?
C64_4 N63_4 La3_5 123.3(6) . . ?
C67_4 C64_4 N63_4 120.0(9) . . ?
C67_4 C64_4 C65_4 132.0(9) . . ?
N63_4 C64_4 C65_4 108.0 . . ?
N61_4 C65_4 C64_4 108.0 . . ?
N61_4 C65_4 H65_4 126.0 . . ?
C64_4 C65_4 H65_4 126.0 . . ?
C67_4 N66_4 C71_4 120.0 . . ?
C67_4 N66_4 La3_5 120.4(5) . . ?
C71_4 N66_4 La3_5 118.7(5) . . ?
C68_4 C67_4 N66_4 120.0 . . ?
C68_4 C67_4 C64_4 125.3(9) . . ?
N66_4 C67_4 C64_4 114.6(9) . . ?
C67_4 C68_4 C69_4 120.0 . . ?
C67_4 C68_4 H68_4 120.0 . . ?
C69_4 C68_4 H68_4 120.0 . . ?
C70_4 C69_4 C68_4 120.0 . . ?
C70_4 C69_4 H69_4 120.0 . . ?
C68_4 C69_4 H69_4 120.0 . . ?
C69_4 C70_4 C71_4 120.0 . . ?
C69_4 C70_4 H70_4 120.0 . . ?
C71_4 C70_4 H70_4 120.0 . . ?
C70_4 C71_4 N66_4 120.0 . . ?
C70_4 C71_4 C72_4 130.2(12) . . ?
N66_4 C71_4 C72_4 109.8(12) . . ?
O73_4 C72_4 N74_4 120.5(19) . . ?
O73_4 C72_4 C71_4 124.0(18) . . ?
N74_4 C72_4 C71_4 116(2) . . ?
C72_4 O73_4 La3_5 126.7(12) . . ?
C72_4 N74_4 C75_4 123.9(19) . . ?
C72_4 N74_4 H74_4 118.0 . . ?
C75_4 N74_4 H74_4 118.0 . . ?
N74_4 C75_4 C77_4 117.6(19) . . ?
N74_4 C75_4 C76_4 107.0(17) . . ?
C77_4 C75_4 C76_4 117(2) . . ?
N74_4 C75_4 H75_4 104.5 . . ?
C77_4 C75_4 H75_4 104.5 . . ?
C76_4 C75_4 H75_4 104.5 . . ?
C75_4 C76_4 H76A_4 109.5 . . ?
C75_4 C76_4 H76B_4 109.5 . . ?
H76A_4 C76_4 H76B_4 109.5 . . ?
C75_4 C76_4 H76C_4 109.5 . . ?
H76A_4 C76_4 H76C_4 109.5 . . ?
H76B_4 C76_4 H76C_4 109.5 . . ?
C75_4 C77_4 H77A_4 109.5 . . ?
C75_4 C77_4 H77B_4 109.5 . . ?
H77A_4 C77_4 H77B_4 109.5 . . ?
C75_4 C77_4 H77C_4 109.5 . . ?
H77A_4 C77_4 H77C_4 109.5 . . ?
H77B_4 C77_4 H77C_4 109.5 . . ?
O50_2 La1_5 O27_4 95.0(3) . . ?
O50_2 La1_5 O27_3 94.5(3) . . ?
O27_4 La1_5 O27_3 103.3(3) . . ?
O50_2 La1_5 N17_4 84.6(2) . . ?
O27_4 La1_5 N17_4 116.3(3) . . ?
O27_3 La1_5 N17_4 140.3(3) . . ?
O50_2 La1_5 N40_2 119.2(2) . . ?
O27_4 La1_5 N40_2 145.8(3) . . ?
O27_3 La1_5 N40_2 74.5(3) . . ?
N17_4 La1_5 N40_2 71.6(2) . . ?
O50_2 La1_5 N17_3 146.7(2) . . ?
O27_4 La1_5 N17_3 77.2(4) . . ?
O27_3 La1_5 N17_3 118.8(2) . . ?
N17_4 La1_5 N17_3 70.7(2) . . ?
N40_2 La1_5 N17_3 74.6(2) . . ?
O50_2 La1_5 N20_3 151.9(2) . . ?
O27_4 La1_5 N20_3 79.9(3) . . ?
O27_3 La1_5 N20_3 60.5(2) . . ?
N17_4 La1_5 N20_3 122.5(2) . . ?
N40_2 La1_5 N20_3 69.3(2) . . ?
N17_3 La1_5 N20_3 59.45(18) . . ?
O50_2 La1_5 O1_15 65.7(5) . . ?
O27_4 La1_5 O1_15 57.5(4) . . ?
O27_3 La1_5 O1_15 59.0(4) . . ?
N17_4 La1_5 O1_15 147.7(4) . . ?
N40_2 La1_5 O1_15 133.4(3) . . ?
N17_3 La1_5 O1_15 129.1(4) . . ?
N20_3 La1_5 O1_15 88.8(4) . . ?
O50_2 La1_5 N20_4 78.5(2) . . ?
O27_4 La1_5 N20_4 58.9(3) . . ?
O27_3 La1_5 N20_4 159.6(3) . . ?
N17_4 La1_5 N20_4 58.8(2) . . ?
N40_2 La1_5 N20_4 125.7(2) . . ?
N17_3 La1_5 N20_4 69.6(2) . . ?
N20_3 La1_5 N20_4 120.0(2) . . ?
O1_15 La1_5 N20_4 100.9(3) . . ?
O50_2 La1_5 N43_2 60.8(2) . . ?
O27_4 La1_5 N43_2 155.6(3) . . ?
O27_3 La1_5 N43_2 77.3(2) . . ?
N17_4 La1_5 N43_2 67.71(18) . . ?
N40_2 La1_5 N43_2 58.4(2) . . ?
N17_3 La1_5 N43_2 124.4(2) . . ?
N20_3 La1_5 N43_2 119.53(19) . . ?
O1_15 La1_5 N43_2 105.3(4) . . ?
N20_4 La1_5 N43_2 114.40(18) . . ?
O56_1 La2_5 O73_2 83.1(2) . . ?
O56_1 La2_5 O50_3 85.8(3) . . ?
O73_2 La2_5 O50_3 81.2(3) . . ?
O56_1 La2_5 N46_1 120.5(2) . . ?
O73_2 La2_5 N46_1 88.3(2) . . ?
O50_3 La2_5 N46_1 150.3(3) . . ?
O56_1 La2_5 N63_2 150.9(2) . . ?
O73_2 La2_5 N63_2 122.2(2) . . ?
O50_3 La2_5 N63_2 84.4(3) . . ?
N46_1 La2_5 N63_2 77.9(2) . . ?
O56_1 La2_5 N40_3 86.5(2) . . ?
O73_2 La2_5 N40_3 155.4(2) . . ?
O50_3 La2_5 N40_3 120.3(2) . . ?
N46_1 La2_5 N40_3 77.9(2) . . ?
N63_2 La2_5 N40_3 75.0(2) . . ?
O56_1 La2_5 N66_2 142.8(2) . . ?
O73_2 La2_5 N66_2 62.2(2) . . ?
O50_3 La2_5 N66_2 76.4(2) . . ?
N46_1 La2_5 N66_2 74.1(2) . . ?
N63_2 La2_5 N66_2 59.98(19) . . ?
N40_3 La2_5 N66_2 130.7(2) . . ?
O56_1 La2_5 N49_1 60.9(2) . . ?
O73_2 La2_5 N49_1 85.1(2) . . ?
O50_3 La2_5 N49_1 145.3(2) . . ?
N46_1 La2_5 N49_1 59.8(2) . . ?
N63_2 La2_5 N49_1 129.4(2) . . ?
N40_3 La2_5 N49_1 70.36(19) . . ?
N66_2 La2_5 N49_1 123.9(2) . . ?
O56_1 La2_5 N43_3 75.4(3) . . ?
O73_2 La2_5 N43_3 137.4(3) . . ?
O50_3 La2_5 N43_3 61.2(2) . . ?
N46_1 La2_5 N43_3 134.3(2) . . ?
N63_2 La2_5 N43_3 75.9(3) . . ?
N40_3 La2_5 N43_3 59.6(2) . . ?
N66_2 La2_5 N43_3 120.9(2) . . ?
N49_1 La2_5 N43_3 114.0(2) . . ?
O27_2 La3_5 O73_1 82.4(5) . . ?
O27_2 La3_5 O73_4 84.9(4) . . ?
O73_1 La3_5 O73_4 87.1(4) . . ?
O27_2 La3_5 N63_4 151.5(4) . . ?
O73_1 La3_5 N63_4 86.7(4) . . ?
O73_4 La3_5 N63_4 120.9(4) . . ?
O27_2 La3_5 N63_1 86.4(3) . . ?
O73_1 La3_5 N63_1 121.4(4) . . ?
O73_4 La3_5 N63_1 148.7(4) . . ?
N63_4 La3_5 N63_1 77.0(3) . . ?
O27_2 La3_5 N17_2 123.7(4) . . ?
O73_1 La3_5 N17_2 152.6(4) . . ?
O73_4 La3_5 N17_2 87.4(4) . . ?
N63_4 La3_5 N17_2 73.3(3) . . ?
N63_1 La3_5 N17_2 72.8(4) . . ?
O27_2 La3_5 N20_2 62.4(5) . . ?
O73_1 La3_5 N20_2 141.2(4) . . ?
O73_4 La3_5 N20_2 74.7(3) . . ?
N63_4 La3_5 N20_2 132.0(4) . . ?
N63_1 La3_5 N20_2 74.6(3) . . ?
N17_2 La3_5 N20_2 61.8(4) . . ?
O27_2 La3_5 N66_1 78.0(4) . . ?
O73_1 La3_5 N66_1 62.2(4) . . ?
O73_4 La3_5 N66_1 146.3(4) . . ?
N63_4 La3_5 N66_1 73.7(3) . . ?
N63_1 La3_5 N66_1 59.2(4) . . ?
N17_2 La3_5 N66_1 126.2(3) . . ?
N20_2 La3_5 N66_1 120.2(4) . . ?
O27_2 La3_5 N66_4 143.4(3) . . ?
O73_1 La3_5 N66_4 86.8(4) . . ?
O73_4 La3_5 N66_4 59.7(4) . . ?
N63_4 La3_5 N66_4 61.3(3) . . ?
N63_1 La3_5 N66_4 128.4(3) . . ?
N17_2 La3_5 N66_4 67.4(3) . . ?
N20_2 La3_5 N66_4 111.4(4) . . ?
N66_1 La3_5 N66_4 126.5(3) . . ?
O73_3 La4_5 O50_4 106.3(4) . . ?
O73_3 La4_5 O39_1 102.3(4) . . ?
O50_4 La4_5 O39_1 104.6(3) . . ?
O73_3 La4_5 N29_1 72.9(3) . . ?
O50_4 La4_5 N29_1 138.7(3) . . ?
O39_1 La4_5 N29_1 116.0(3) . . ?
O73_3 La4_5 N63_3 117.6(4) . . ?
O50_4 La4_5 N63_3 71.0(3) . . ?
O39_1 La4_5 N63_3 139.7(3) . . ?
N29_1 La4_5 N63_3 73.3(3) . . ?
O73_3 La4_5 O2_15 64.8(4) . . ?
O50_4 La4_5 O2_15 66.4(4) . . ?
O39_1 La4_5 O2_15 66.4(4) . . ?
N29_1 La4_5 O2_15 136.6(4) . . ?
N63_3 La4_5 O2_15 135.4(4) . . ?
O73_3 La4_5 N40_4 137.3(4) . . ?
O50_4 La4_5 N40_4 116.3(2) . . ?
O39_1 La4_5 N40_4 71.4(3) . . ?
N29_1 La4_5 N40_4 72.7(2) . . ?
N63_3 La4_5 N40_4 75.1(3) . . ?
O2_15 La4_5 N40_4 136.4(3) . . ?
O73_3 La4_5 N32_1 72.0(4) . . ?
O50_4 La4_5 N32_1 161.6(3) . . ?
O39_1 La4_5 N32_1 59.1(3) . . ?
N29_1 La4_5 N32_1 59.1(3) . . ?
N63_3 La4_5 N32_1 126.5(2) . . ?
O2_15 La4_5 N32_1 97.4(4) . . ?
N40_4 La4_5 N32_1 68.8(2) . . ?
O73_3 La4_5 N43_4 162.3(3) . . ?
O50_4 La4_5 N43_4 59.6(2) . . ?
O39_1 La4_5 N43_4 73.7(3) . . ?
N29_1 La4_5 N43_4 124.5(2) . . ?
N63_3 La4_5 N43_4 70.0(2) . . ?
O2_15 La4_5 N43_4 98.4(3) . . ?
N40_4 La4_5 N43_4 58.6(2) . . ?
N32_1 La4_5 N43_4 117.6(2) . . ?
O73_3 La4_5 N66_3 60.2(4) . . ?
O50_4 La4_5 N66_3 74.3(3) . . ?
O39_1 La4_5 N66_3 160.2(3) . . ?
N29_1 La4_5 N66_3 70.0(3) . . ?
N63_3 La4_5 N66_3 59.4(3) . . ?
O2_15 La4_5 N66_3 96.0(4) . . ?
N40_4 La4_5 N66_3 127.3(2) . . ?
N32_1 La4_5 N66_3 117.8(3) . . ?
N43_4 La4_5 N66_3 119.9(3) . . ?
O2_6 S1_6 O4_6 114.7(5) . . ?
O2_6 S1_6 O3_6 113.1(4) . . ?
O4_6 S1_6 O3_6 115.8(5) . . ?
O2_6 S1_6 C5_6 102.6(5) . . ?
O4_6 S1_6 C5_6 102.9(5) . . ?
O3_6 S1_6 C5_6 105.7(5) . . ?
F8_6 C5_6 F6_6 102.8(8) . . ?
F8_6 C5_6 F7_6 105.3(8) . . ?
F6_6 C5_6 F7_6 102.1(8) . . ?
F8_6 C5_6 S1_6 114.0(7) . . ?
F6_6 C5_6 S1_6 115.5(7) . . ?
F7_6 C5_6 S1_6 115.6(7) . . ?
O2_7 S1_7 O4_7 120.2(7) . . ?
O2_7 S1_7 O3_7 113.0(7) . . ?
O4_7 S1_7 O3_7 111.2(7) . . ?
O2_7 S1_7 C5_7 105.3(7) . . ?
O4_7 S1_7 C5_7 104.6(7) . . ?
O3_7 S1_7 C5_7 99.9(7) . . ?
F6_7 C5_7 F7_7 105.1(10) . . ?
F6_7 C5_7 F8_7 107.0(11) . . ?
F7_7 C5_7 F8_7 105.8(10) . . ?
F6_7 C5_7 S1_7 113.3(10) . . ?
F7_7 C5_7 S1_7 114.8(10) . . ?
F8_7 C5_7 S1_7 110.3(11) . . ?
O3_8 S1_8 O2_8 113.2(8) . . ?
O3_8 S1_8 O4_8 117.3(10) . . ?
O2_8 S1_8 O4_8 116.3(8) . . ?
O3_8 S1_8 C5_8 104.4(8) . . ?
O2_8 S1_8 C5_8 104.0(9) . . ?
O4_8 S1_8 C5_8 98.6(7) . . ?
F8_8 C5_8 F7_8 104.3(12) . . ?
F8_8 C5_8 F6_8 100.0(12) . . ?
F7_8 C5_8 F6_8 104.8(13) . . ?
F8_8 C5_8 S1_8 119.4(11) . . ?
F7_8 C5_8 S1_8 112.8(10) . . ?
F6_8 C5_8 S1_8 113.9(11) . . ?
O3_9 S1_9 O2_9 115.0(6) . . ?
O3_9 S1_9 O4_9 117.6(7) . . ?
O2_9 S1_9 O4_9 111.4(7) . . ?
O3_9 S1_9 C5_9 104.7(5) . . ?
O2_9 S1_9 C5_9 105.6(7) . . ?
O4_9 S1_9 C5_9 100.3(8) . . ?
F7_9 C5_9 F6_9 103.6(11) . . ?
F7_9 C5_9 F8_9 109.0(12) . . ?
F6_9 C5_9 F8_9 104.7(11) . . ?
F7_9 C5_9 S1_9 115.0(9) . . ?
F6_9 C5_9 S1_9 112.8(10) . . ?
F8_9 C5_9 S1_9 110.9(9) . . ?
O3_10 S1_10 O4_10 120.8(14) . . ?
O3_10 S1_10 O2_10 104.9(10) . . ?
O4_10 S1_10 O2_10 112.5(12) . . ?
O3_10 S1_10 C5_10 115.9(9) . . ?
O4_10 S1_10 C5_10 93.2(10) . . ?
O2_10 S1_10 C5_10 109.3(9) . . ?
F7_10 C5_10 F6_10 110.9(10) . . ?
F7_10 C5_10 F8_10 119.9(11) . . ?
F6_10 C5_10 F8_10 113.6(9) . . ?
F7_10 C5_10 S1_10 104.6(8) . . ?
F6_10 C5_10 S1_10 101.8(9) . . ?
F8_10 C5_10 S1_10 103.5(8) . . ?
O4_11 S1_11 O2_11 105.0(11) . . ?
O4_11 S1_11 O3_11 110.1(11) . . ?
O2_11 S1_11 O3_11 102.4(10) . . ?
O4_11 S1_11 C5_11 107.3(10) . . ?
O2_11 S1_11 C5_11 114.8(10) . . ?
O3_11 S1_11 C5_11 116.6(8) . . ?
F6_11 C5_11 F7_11 116.3(16) . . ?
F6_11 C5_11 F8_11 102.7(14) . . ?
F7_11 C5_11 F8_11 105.5(13) . . ?
F6_11 C5_11 S1_11 114.1(13) . . ?
F7_11 C5_11 S1_11 111.5(11) . . ?
F8_11 C5_11 S1_11 105.2(12) . . ?
O2_12 S1_12 O3_12 118.6(11) . . ?
O2_12 S1_12 O4_12 115.7(11) . . ?
O3_12 S1_12 O4_12 102.2(10) . . ?
O2_12 S1_12 C5_12 102.3(9) . . ?
O3_12 S1_12 C5_12 111.9(9) . . ?
O4_12 S1_12 C5_12 105.8(10) . . ?
F8_12 C5_12 F7_12 111.2(13) . . ?
F8_12 C5_12 F6_12 106.2(14) . . ?
F7_12 C5_12 F6_12 101.4(14) . . ?
F8_12 C5_12 S1_12 114.9(12) . . ?
F7_12 C5_12 S1_12 110.9(11) . . ?
F6_12 C5_12 S1_12 111.3(13) . . ?
O3_13 S1_13 O2_13 120.0(9) . . ?
O3_13 S1_13 O4_13 111.7(7) . . ?
O2_13 S1_13 O4_13 93.5(9) . . ?
O3_13 S1_13 C5_13 120.7(7) . . ?
O2_13 S1_13 C5_13 104.1(10) . . ?
O4_13 S1_13 C5_13 102.3(10) . . ?
F6_13 C5_13 F7_13 130.8(17) . . ?
F6_13 C5_13 F8_13 110.0(16) . . ?
F7_13 C5_13 F8_13 111.2(15) . . ?
F6_13 C5_13 S1_13 97.6(12) . . ?
F7_13 C5_13 S1_13 97.1(12) . . ?
F8_13 C5_13 S1_13 104.5(12) . . ?
C9_15 C1_15 C5_15 119.9(13) . . ?
C9_15 C1_15 C2_15 118.0(12) . . ?
C5_15 C1_15 C2_15 109.2(10) . . ?
C12_15 C2_15 C1_15 121.8(13) . . ?
C12_15 C2_15 C3_15 119.1(12) . . ?
C1_15 C2_15 C3_15 107.5(10) . . ?
C15_15 C3_15 C2_15 120.7(13) . . ?
C15_15 C3_15 C4_15 119.8(13) . . ?
C2_15 C3_15 C4_15 107.9(11) . . ?
C18_15 C4_15 C5_15 120.2(13) . . ?
C18_15 C4_15 C3_15 120.4(13) . . ?
C5_15 C4_15 C3_15 107.8(10) . . ?
C6_15 C5_15 C1_15 118.9(13) . . ?
C6_15 C5_15 C4_15 119.3(12) . . ?
C1_15 C5_15 C4_15 107.6(10) . . ?
C5_15 C6_15 C7_15 121.5(13) . . ?
C5_15 C6_15 C20_15 120.0(12) . . ?
C7_15 C6_15 C20_15 107.0(10) . . ?
C8_15 C7_15 C6_15 120.9(13) . . ?
C8_15 C7_15 C22_15 118.3(13) . . ?
C6_15 C7_15 C22_15 108.9(10) . . ?
C7_15 C8_15 C9_15 117.8(12) . . ?
C7_15 C8_15 C25_15 122.1(12) . . ?
C9_15 C8_15 C25_15 107.3(10) . . ?
C1_15 C9_15 C10_15 121.1(12) . . ?
C1_15 C9_15 C8_15 121.0(12) . . ?
C10_15 C9_15 C8_15 108.6(11) . . ?
C11_15 C10_15 C9_15 120.2(13) . . ?
C11_15 C10_15 C26_15 117.7(12) . . ?
C9_15 C10_15 C26_15 108.1(11) . . ?
C10_15 C11_15 C12_15 119.1(13) . . ?
C10_15 C11_15 C29_15 121.7(12) . . ?
C12_15 C11_15 C29_15 108.3(10) . . ?
C2_15 C12_15 C11_15 119.8(13) . . ?
C2_15 C12_15 C13_15 119.6(12) . . ?
C11_15 C12_15 C13_15 107.6(10) . . ?
C14_15 C13_15 C30_15 120.5(13) . . ?
C14_15 C13_15 C12_15 119.4(13) . . ?
C30_15 C13_15 C12_15 108.6(11) . . ?
C13_15 C14_15 C15_15 121.1(13) . . ?
C13_15 C14_15 C33_15 119.6(13) . . ?
C15_15 C14_15 C33_15 108.1(11) . . ?
C3_15 C15_15 C14_15 120.0(13) . . ?
C3_15 C15_15 C16_15 118.5(13) . . ?
C14_15 C15_15 C16_15 107.7(11) . . ?
C17_15 C16_15 C34_15 118.7(13) . . ?
C17_15 C16_15 C15_15 122.1(13) . . ?
C34_15 C16_15 C15_15 108.4(11) . . ?
C16_15 C17_15 C18_15 118.1(13) . . ?
C16_15 C17_15 C37_15 120.3(13) . . ?
C18_15 C17_15 C37_15 108.9(11) . . ?
C4_15 C18_15 C17_15 121.0(13) . . ?
C4_15 C18_15 C19_15 120.7(13) . . ?
C17_15 C18_15 C19_15 106.8(11) . . ?
C20_15 C19_15 C38_15 120.5(14) . . ?
C20_15 C19_15 C18_15 119.0(13) . . ?
C38_15 C19_15 C18_15 109.1(11) . . ?
C19_15 C20_15 C21_15 117.7(13) . . ?
C19_15 C20_15 C6_15 120.8(13) . . ?
C21_15 C20_15 C6_15 108.5(11) . . ?
C40_15 C21_15 C22_15 120.2(13) . . ?
C40_15 C21_15 C20_15 121.8(13) . . ?
C22_15 C21_15 C20_15 108.0(11) . . ?
C23_15 C22_15 C21_15 121.0(13) . . ?
C23_15 C22_15 C7_15 120.1(13) . . ?
C21_15 C22_15 C7_15 107.5(10) . . ?
C22_15 C23_15 C42_15 119.2(13) . . ?
C22_15 C23_15 C24_15 121.0(13) . . ?
C42_15 C23_15 C24_15 107.8(11) . . ?
C25_15 C24_15 C44_15 119.7(13) . . ?
C25_15 C24_15 C23_15 119.2(12) . . ?
C44_15 C24_15 C23_15 108.1(10) . . ?
C24_15 C25_15 C26_15 119.4(13) . . ?
C24_15 C25_15 C8_15 119.2(12) . . ?
C26_15 C25_15 C8_15 108.0(10) . . ?
C27_15 C26_15 C10_15 120.3(12) . . ?
C27_15 C26_15 C25_15 122.7(13) . . ?
C10_15 C26_15 C25_15 107.8(10) . . ?
C26_15 C27_15 C28_15 121.2(12) . . ?
C26_15 C27_15 C45_15 117.0(12) . . ?
C28_15 C27_15 C45_15 109.1(10) . . ?
C29_15 C28_15 C27_15 119.1(13) . . ?
C29_15 C28_15 C47_15 120.5(13) . . ?
C27_15 C28_15 C47_15 107.9(11) . . ?
C28_15 C29_15 C11_15 119.9(12) . . ?
C28_15 C29_15 C30_15 119.3(12) . . ?
C11_15 C29_15 C30_15 108.6(11) . . ?
C31_15 C30_15 C13_15 119.6(13) . . ?
C31_15 C30_15 C29_15 118.9(12) . . ?
C13_15 C30_15 C29_15 106.8(11) . . ?
C30_15 C31_15 C48_15 121.1(13) . . ?
C30_15 C31_15 C32_15 120.0(13) . . ?
C48_15 C31_15 C32_15 107.9(11) . . ?
C33_15 C32_15 C31_15 119.7(13) . . ?
C33_15 C32_15 C50_15 119.0(13) . . ?
C31_15 C32_15 C50_15 108.4(11) . . ?
C32_15 C33_15 C14_15 120.4(12) . . ?
C32_15 C33_15 C34_15 120.1(13) . . ?
C14_15 C33_15 C34_15 108.1(11) . . ?
C35_15 C34_15 C16_15 121.9(13) . . ?
C35_15 C34_15 C33_15 120.9(13) . . ?
C16_15 C34_15 C33_15 107.6(11) . . ?
C34_15 C35_15 C51_15 118.6(13) . . ?
C34_15 C35_15 C36_15 119.8(13) . . ?
C51_15 C35_15 C36_15 108.6(10) . . ?
C37_15 C36_15 C53_15 120.0(13) . . ?
C37_15 C36_15 C35_15 118.8(13) . . ?
C53_15 C36_15 C35_15 107.8(11) . . ?
C36_15 C37_15 C38_15 120.3(13) . . ?
C36_15 C37_15 C17_15 120.4(13) . . ?
C38_15 C37_15 C17_15 107.0(11) . . ?
C39_15 C38_15 C37_15 120.2(13) . . ?
C39_15 C38_15 C19_15 122.8(13) . . ?
C37_15 C38_15 C19_15 108.2(11) . . ?
C38_15 C39_15 C54_15 120.0(13) . . ?
C38_15 C39_15 C40_15 116.8(13) . . ?
C54_15 C39_15 C40_15 108.4(11) . . ?
C21_15 C40_15 C39_15 120.3(13) . . ?
C21_15 C40_15 C41_15 119.1(13) . . ?
C39_15 C40_15 C41_15 107.5(11) . . ?
C42_15 C41_15 C55_15 121.1(13) . . ?
C42_15 C41_15 C40_15 120.2(12) . . ?
C55_15 C41_15 C40_15 107.7(10) . . ?
C41_15 C42_15 C43_15 120.4(14) . . ?
C41_15 C42_15 C23_15 120.2(13) . . ?
C43_15 C42_15 C23_15 108.0(10) . . ?
C57_15 C43_15 C42_15 117.7(13) . . ?
C57_15 C43_15 C44_15 118.5(13) . . ?
C42_15 C43_15 C44_15 108.6(10) . . ?
C45_15 C44_15 C24_15 120.8(13) . . ?
C45_15 C44_15 C43_15 120.7(13) . . ?
C24_15 C44_15 C43_15 107.5(10) . . ?
C44_15 C45_15 C46_15 119.9(12) . . ?
C44_15 C45_15 C27_15 120.3(12) . . ?
C46_15 C45_15 C27_15 107.5(10) . . ?
C58_15 C46_15 C45_15 119.2(12) . . ?
C58_15 C46_15 C47_15 120.5(13) . . ?
C45_15 C46_15 C47_15 107.8(10) . . ?
C48_15 C47_15 C28_15 119.4(12) . . ?
C48_15 C47_15 C46_15 118.7(13) . . ?
C28_15 C47_15 C46_15 107.8(10) . . ?
C47_15 C48_15 C31_15 120.6(12) . . ?
C47_15 C48_15 C49_15 120.3(13) . . ?
C31_15 C48_15 C49_15 108.7(11) . . ?
C59_15 C49_15 C48_15 121.2(12) . . ?
C59_15 C49_15 C50_15 121.8(13) . . ?
C48_15 C49_15 C50_15 107.3(10) . . ?
C51_15 C50_15 C32_15 120.2(13) . . ?
C51_15 C50_15 C49_15 120.0(12) . . ?
C32_15 C50_15 C49_15 107.7(10) . . ?
C50_15 C51_15 C35_15 121.1(13) . . ?
C50_15 C51_15 C52_15 118.0(12) . . ?
C35_15 C51_15 C52_15 107.0(10) . . ?
C60_15 C52_15 C53_15 119.5(12) . . ?
C60_15 C52_15 C51_15 123.0(13) . . ?
C53_15 C52_15 C51_15 108.3(10) . . ?
C54_15 C53_15 C52_15 121.7(13) . . ?
C54_15 C53_15 C36_15 119.4(13) . . ?
C52_15 C53_15 C36_15 108.2(11) . . ?
C53_15 C54_15 C55_15 118.4(13) . . ?
C53_15 C54_15 C39_15 119.8(13) . . ?
C55_15 C54_15 C39_15 108.3(11) . . ?
C56_15 C55_15 C54_15 119.9(13) . . ?
C56_15 C55_15 C41_15 120.1(13) . . ?
C54_15 C55_15 C41_15 108.2(10) . . ?
C55_15 C56_15 C60_15 121.2(13) . . ?
C55_15 C56_15 C57_15 117.7(13) . . ?
C60_15 C56_15 C57_15 107.3(11) . . ?
C43_15 C57_15 C58_15 120.2(13) . . ?
C43_15 C57_15 C56_15 122.9(13) . . ?
C58_15 C57_15 C56_15 108.0(11) . . ?
C46_15 C58_15 C57_15 121.5(13) . . ?
C46_15 C58_15 C59_15 120.4(13) . . ?
C57_15 C58_15 C59_15 108.8(11) . . ?
C49_15 C59_15 C58_15 118.4(13) . . ?
C49_15 C59_15 C60_15 118.9(13) . . ?
C58_15 C59_15 C60_15 106.8(10) . . ?
C52_15 C60_15 C56_15 119.1(12) . . ?
C52_15 C60_15 C59_15 118.1(13) . . ?
C56_15 C60_15 C59_15 109.0(10) . . ?
 
_refine_diff_density_max    1.786
_refine_diff_density_min   -1.427
_refine_diff_density_rms    0.107




#==END
 
data_C70@S4-4
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C236 H227 La4 N60 O12, C70, 11(C F3 O3 S)'
_chemical_formula_sum
 'C317 H227 F33 La4 N60 O45 S11' 
_chemical_formula_weight          7131.84

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0034   0.0017
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0066   0.0034
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0114   0.0062
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0180   0.0106
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1265   0.1256
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'La'  'La'  -0.2345   2.4853
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    40.408(8)
_cell_length_b                    42.122(8)
_cell_length_c                    41.136(8)
_cell_angle_alpha                 90
_cell_angle_beta                  96.44(3)
_cell_angle_gamma                 90
_cell_volume                      69574(24)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used      9913
_cell_measurement_theta_min        2.18
_cell_measurement_theta_max       20.14
 
_exptl_crystal_description        block
_exptl_crystal_colour             brown
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.362          
_exptl_crystal_F_000              28880
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.15
_exptl_absorpt_coefficient_mu     0.639
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            'Synchrotron'
_diffrn_source                    'SSRF BL17B Beamline'
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             47685
_diffrn_reflns_av_unetI/netI      0.0385
_diffrn_reflns_av_R_equivalents   0.041
_diffrn_reflns_limit_h_min        -30
_diffrn_reflns_limit_h_max        44
_diffrn_reflns_limit_k_min        -44
_diffrn_reflns_limit_k_max        46
_diffrn_reflns_limit_l_min        -45
_diffrn_reflns_limit_l_max        45
_diffrn_reflns_theta_min          0.701
_diffrn_reflns_theta_max          22.996
_diffrn_reflns_theta_full         22.996
_diffrn_measured_fraction_theta_max   0.985
_diffrn_measured_fraction_theta_full  0.985
_diffrn_reflns_Laue_measured_fraction_max    0.985
_diffrn_reflns_Laue_measured_fraction_full   0.985
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  0.985
_reflns_number_total              48416
_reflns_number_gt                 33359
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          47685
_refine_ls_number_parameters      3835
_refine_ls_number_restraints      13065
_refine_ls_R_factor_all           0.1437
_refine_ls_R_factor_gt            0.1224
_refine_ls_wR_factor_ref          0.3877
_refine_ls_wR_factor_gt           0.3696
_refine_ls_goodness_of_fit_ref    1.575
_refine_ls_restrained_S_all       1.698
_refine_ls_shift/su_max           0.009
_refine_ls_shift/su_mean          0.001
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
La01 La 0.06031(2) 0.46285(2) 0.12131(2) 0.0946(2) Uani 1 1 d . . . . .
La02 La 0.19042(2) 0.71456(2) 0.38316(2) 0.0970(2) Uani 1 1 d . . . . .
La03 La 0.39250(2) 0.39677(2) 0.33717(2) 0.0988(2) Uani 1 1 d . . . . .
La04 La 0.39225(2) 0.67427(2) 0.08568(2) 0.1254(3) Uani 1 1 d . . . . .
C1_1 C 0.1260(3) 0.4554(3) 0.4064(2) 0.116(3) Uani 1 1 d . U . . .
H1A_1 H 0.104376 0.448298 0.397116 0.175 Uiso 1 1 calc R U . . .
H1AB_1 H 0.123486 0.473110 0.420644 0.175 Uiso 1 1 calc R U . . .
H1AC_1 H 0.137205 0.438428 0.418716 0.175 Uiso 1 1 calc R U . . .
C2_1 C 0.1463(2) 0.4655(2) 0.3791(2) 0.099(2) Uani 1 1 d . U . . .
C3_1 C 0.1821(2) 0.4802(3) 0.3933(2) 0.097(2) Uani 1 1 d . U . . .
C4_1 C 0.1536(2) 0.4374(2) 0.3542(3) 0.101(2) Uani 1 1 d . U . . .
C5_1 C 0.1278(2) 0.4932(2) 0.3564(2) 0.092(2) Uani 1 1 d . U . . .
C6_1 C 0.1914(3) 0.4789(3) 0.4305(2) 0.115(3) Uani 1 1 d . U . . .
H6A_1 H 0.190976 0.457228 0.437736 0.172 Uiso 1 1 calc R U . . .
H6AB_1 H 0.175681 0.491111 0.441121 0.172 Uiso 1 1 calc R U . . .
H6AC_1 H 0.213340 0.487450 0.435941 0.172 Uiso 1 1 calc R U . . .
C7_1 C 0.1370(3) 0.4052(3) 0.3618(3) 0.120(3) Uani 1 1 d . U . . .
H7A_1 H 0.113192 0.407260 0.358077 0.180 Uiso 1 1 calc R U . . .
H7AB_1 H 0.143382 0.399462 0.384211 0.180 Uiso 1 1 calc R U . . .
H7AC_1 H 0.144129 0.388948 0.347743 0.180 Uiso 1 1 calc R U . . .
C8_1 C 0.0919(2) 0.5014(3) 0.3630(2) 0.100(3) Uani 1 1 d . U . . .
H8A_1 H 0.081358 0.513875 0.345215 0.149 Uiso 1 1 calc R U . . .
H8AB_1 H 0.092533 0.513341 0.382958 0.149 Uiso 1 1 calc R U . . .
H8AC_1 H 0.079557 0.482198 0.364945 0.149 Uiso 1 1 calc R U . . .
C9_1 C 0.18044(15) 0.51364(12) 0.38147(14) 0.101(2) Uani 1 1 d G U . . .
C10_1 C 0.15060(13) 0.52152(13) 0.36307(14) 0.091(2) Uani 1 1 d G U . . .
C11_1 C 0.14448(12) 0.55273(14) 0.35319(13) 0.090(2) Uani 1 1 d G U . . .
H11_1 H 0.124517 0.558003 0.340885 0.109 Uiso 1 1 calc R U . . .
C12_1 C 0.16821(15) 0.57606(11) 0.36170(14) 0.093(2) Uani 1 1 d G U . . .
C13_1 C 0.19805(14) 0.56818(14) 0.38009(15) 0.107(3) Uani 1 1 d G U . . .
H13_1 H 0.213927 0.583787 0.385789 0.128 Uiso 1 1 calc R U . . .
C14_1 C 0.20417(12) 0.53697(16) 0.38998(15) 0.107(3) Uani 1 1 d G U . . .
H14_1 H 0.224135 0.531695 0.402284 0.128 Uiso 1 1 calc R U . . .
C15_1 C 0.14055(14) 0.44937(14) 0.32090(12) 0.094(2) Uani 1 1 d G U . . .
C16_1 C 0.12660(14) 0.47951(13) 0.32132(10) 0.086(2) Uani 1 1 d G U . . .
C17_1 C 0.11242(13) 0.49331(11) 0.29237(13) 0.087(2) Uani 1 1 d G U . . .
H17_1 H 0.103089 0.513478 0.292652 0.104 Uiso 1 1 calc R U . . .
C18_1 C 0.11217(14) 0.47697(14) 0.26299(10) 0.091(2) Uani 1 1 d G U . . .
C19_1 C 0.12611(15) 0.44682(13) 0.26256(12) 0.098(2) Uani 1 1 d G U . . .
H19_1 H 0.125951 0.435887 0.242905 0.118 Uiso 1 1 calc R U . . .
C20_1 C 0.14030(15) 0.43302(11) 0.29152(15) 0.103(2) Uani 1 1 d G U . . .
H20_1 H 0.149630 0.412854 0.291234 0.124 Uiso 1 1 calc R U . . .
C21_1 C 0.20647(14) 0.46006(14) 0.37606(14) 0.092(2) Uani 1 1 d G U . . .
C22_1 C 0.19088(10) 0.43551(15) 0.35765(15) 0.095(2) Uani 1 1 d G U . . .
C23_1 C 0.20973(14) 0.41405(13) 0.34183(15) 0.101(2) Uani 1 1 d G U . . .
H23_1 H 0.199298 0.397629 0.329519 0.121 Uiso 1 1 calc R U . . .
C24_1 C 0.24417(14) 0.41714(14) 0.34441(15) 0.101(2) Uani 1 1 d G U . . .
H24_1 H 0.256786 0.402782 0.333825 0.122 Uiso 1 1 calc R U . . .
C25_1 C 0.25977(10) 0.44169(16) 0.36281(15) 0.092(2) Uani 1 1 d G U . . .
C26_1 C 0.24092(14) 0.46315(13) 0.37864(14) 0.102(2) Uani 1 1 d G U . . .
H26_1 H 0.251351 0.479569 0.390949 0.123 Uiso 1 1 calc R U . . .
N27_1 N 0.16074(15) 0.60629(11) 0.35479(15) 0.104(2) Uani 1 1 d G U . . .
N28_1 N 0.18440(11) 0.62981(14) 0.36625(14) 0.104(2) Uani 1 1 d G U . . .
N29_1 N 0.16967(15) 0.66004(11) 0.35950(14) 0.101(2) Uani 1 1 d G U . . .
C30_1 C 0.13691(14) 0.65521(13) 0.34387(17) 0.100(2) Uani 1 1 d G U . . .
C31_1 C 0.13139(13) 0.62199(15) 0.34096(17) 0.114(3) Uani 1 1 d G U . . .
H31_1 H 0.111964 0.612229 0.331628 0.137 Uiso 1 1 calc R U . . .
N32_1 N 0.13001(13) 0.70972(15) 0.34694(16) 0.106(2) Uani 1 1 d G U . . .
C33_1 C 0.11609(17) 0.68062(12) 0.33710(18) 0.106(3) Uani 1 1 d G U . . .
C34_1 C 0.08377(18) 0.67923(14) 0.3215(2) 0.144(4) Uani 1 1 d G U . . .
H34_1 H 0.074453 0.659762 0.314924 0.172 Uiso 1 1 calc R U . . .
C35_1 C 0.06537(15) 0.70695(19) 0.3158(2) 0.151(4) Uani 1 1 d G U . . .
H35_1 H 0.043749 0.706024 0.305336 0.181 Uiso 1 1 calc R U . . .
C36_1 C 0.07929(18) 0.73605(15) 0.3256(2) 0.139(4) Uani 1 1 d G U . . .
H36_1 H 0.066985 0.754599 0.321766 0.167 Uiso 1 1 calc R U . . .
C37_1 C 0.11161(18) 0.73744(12) 0.3412(2) 0.127(3) Uani 1 1 d G U . . .
C38_1 C 0.1303(3) 0.7651(3) 0.3523(3) 0.119(3) Uani 1 1 d . U . . .
O39_1 O 0.15772(19) 0.76408(17) 0.36878(17) 0.1121(19) Uani 1 1 d . U . . .
N40_1 N 0.1158(3) 0.7940(3) 0.3425(3) 0.151(3) Uani 1 1 d . U . . .
H40_1 H 0.096120 0.794935 0.332153 0.181 Uiso 1 1 calc R U . . .
C41_1 C 0.1366(4) 0.8244(3) 0.3508(5) 0.170(5) Uani 1 1 d D U . . .
H41_1 H 0.146899 0.824107 0.373504 0.204 Uiso 1 1 calc R U . . .
C42_1 C 0.1147(5) 0.8515(4) 0.3446(5) 0.185(6) Uani 1 1 d D U . . .
H42A_1 H 0.118570 0.861260 0.324309 0.278 Uiso 1 1 calc R U . . .
H42B_1 H 0.119140 0.866612 0.362081 0.278 Uiso 1 1 calc R U . . .
H42C_1 H 0.091967 0.844654 0.343489 0.278 Uiso 1 1 calc R U . . .
N44_1 N 0.29247(10) 0.44481(15) 0.36577(14) 0.0978(19) Uani 1 1 d G U . . .
N45_1 N 0.31081(13) 0.42678(14) 0.34476(13) 0.109(2) Uani 1 1 d G U . . .
N46_1 N 0.34522(11) 0.43094(15) 0.35526(14) 0.104(2) Uani 1 1 d G U . . .
C47_1 C 0.34816(12) 0.45153(16) 0.38276(14) 0.101(2) Uani 1 1 d G U . . .
C48_1 C 0.31555(16) 0.46010(15) 0.38926(13) 0.102(2) Uani 1 1 d G U . . .
H48_1 H 0.310248 0.473399 0.405965 0.122 Uiso 1 1 calc R U . . .
N49_1 N 0.40443(16) 0.43847(16) 0.38815(14) 0.121(3) Uani 1 1 d G U . . .
C50_1 C 0.37985(12) 0.45832(19) 0.39781(16) 0.109(3) Uani 1 1 d G U . . .
C51_1 C 0.38821(18) 0.48211(18) 0.42068(17) 0.124(3) Uani 1 1 d G U . . .
H51_1 H 0.371769 0.495392 0.427145 0.149 Uiso 1 1 calc R U . . .
C52_1 C 0.4212(2) 0.48605(19) 0.43389(17) 0.147(4) Uani 1 1 d G U . . .
H52_1 H 0.426747 0.501969 0.449190 0.177 Uiso 1 1 calc R U . . .
C53_1 C 0.44573(14) 0.4662(2) 0.42423(18) 0.144(4) Uani 1 1 d G U . . .
H53_1 H 0.467771 0.468836 0.433067 0.173 Uiso 1 1 calc R U . . .
C54_1 C 0.43737(14) 0.4424(2) 0.40136(17) 0.130(3) Uani 1 1 d G U . . .
C43_1 C 0.1625(6) 0.8258(4) 0.3272(7) 0.229(8) Uani 1 1 d D U . . .
H43A_1 H 0.169273 0.804700 0.322285 0.343 Uiso 1 1 calc R U . . .
H43B_1 H 0.181491 0.837569 0.336946 0.343 Uiso 1 1 calc R U . . .
H43C_1 H 0.153371 0.836197 0.307447 0.343 Uiso 1 1 calc R U . . .
C55_1 C 0.4604(3) 0.4212(4) 0.3871(3) 0.142(3) Uani 1 1 d . U . . .
O56_1 O 0.45030(18) 0.4040(3) 0.3630(2) 0.154(3) Uani 1 1 d . U . . .
N57_1 N 0.4914(2) 0.4166(4) 0.4008(3) 0.172(4) Uani 1 1 d . U . . .
H57_1 H 0.497874 0.426453 0.418747 0.207 Uiso 1 1 calc R U . . .
C58_1 C 0.5146(3) 0.3961(5) 0.3874(4) 0.198(6) Uani 1 1 d D U . . .
H58_1 H 0.503250 0.377512 0.377074 0.238 Uiso 1 1 calc R U . . .
C59_1 C 0.5336(5) 0.4156(7) 0.3613(5) 0.247(9) Uani 1 1 d D U . . .
H59A_1 H 0.544631 0.400993 0.348210 0.370 Uiso 1 1 calc R U . . .
H59B_1 H 0.549717 0.429524 0.372734 0.370 Uiso 1 1 calc R U . . .
H59C_1 H 0.517710 0.427862 0.347449 0.370 Uiso 1 1 calc R U . . .
N61_1 N 0.09564(13) 0.48837(14) 0.23504(9) 0.0923(18) Uani 1 1 d G U . . .
N62_1 N 0.10160(12) 0.47388(13) 0.20508(12) 0.099(2) Uani 1 1 d G U . . .
N63_1 N 0.07850(14) 0.48663(15) 0.17989(9) 0.101(2) Uani 1 1 d G U . . .
C64_1 C 0.05826(14) 0.50900(16) 0.19429(13) 0.101(2) Uani 1 1 d G U . . .
C65_1 C 0.06885(14) 0.51008(14) 0.22837(12) 0.088(2) Uani 1 1 d G U . . .
H65_1 H 0.059828 0.522774 0.243642 0.105 Uiso 1 1 calc R U . . .
N66_1 N 0.02728(13) 0.51301(12) 0.14275(12) 0.0954(19) Uani 1 1 d G U . . .
C67_1 C 0.03327(13) 0.52414(14) 0.17468(11) 0.092(2) Uani 1 1 d G U . . .
C68_1 C 0.01564(15) 0.55010(15) 0.18452(10) 0.096(2) Uani 1 1 d G U . . .
H68_1 H 0.019645 0.557540 0.205887 0.115 Uiso 1 1 calc R U . . .
C69_1 C -0.00798(15) 0.56493(14) 0.16244(14) 0.107(3) Uani 1 1 d G U . . .
H69_1 H -0.019775 0.582303 0.169029 0.128 Uiso 1 1 calc R U . . .
C70_1 C -0.01397(14) 0.55381(15) 0.13051(13) 0.106(3) Uani 1 1 d G U . . .
H70_1 H -0.029772 0.563736 0.115735 0.128 Uiso 1 1 calc R U . . .
C71_1 C 0.00366(14) 0.52785(15) 0.12066(10) 0.098(2) Uani 1 1 d G U . . .
C60_1 C 0.5388(4) 0.3861(6) 0.4185(5) 0.228(8) Uani 1 1 d D U . . .
H60A_1 H 0.550077 0.366836 0.413997 0.343 Uiso 1 1 calc R U . . .
H60B_1 H 0.526103 0.382794 0.436608 0.343 Uiso 1 1 calc R U . . .
H60C_1 H 0.554829 0.402634 0.423857 0.343 Uiso 1 1 calc R U . . .
C72_1 C 0.0001(2) 0.5121(3) 0.0888(2) 0.104(3) Uani 1 1 d D U . . .
O73_1 O 0.01900(17) 0.49039(18) 0.08236(16) 0.114(2) Uani 1 1 d . U . . .
N74_1 N -0.0241(2) 0.5219(2) 0.06685(19) 0.126(3) Uani 1 1 d D U . . .
H74_1 H -0.037012 0.536684 0.072415 0.151 Uiso 1 1 calc R U . . .
C75_1 C -0.0303(4) 0.5092(4) 0.0341(2) 0.163(5) Uani 1 1 d D U . . .
H75_1 H -0.014296 0.492526 0.030423 0.195 Uiso 1 1 calc R U . . .
C76_1 C -0.0277(4) 0.5387(4) 0.0092(3) 0.188(6) Uani 1 1 d D U . . .
H76A_1 H -0.012023 0.533627 -0.005925 0.282 Uiso 1 1 calc R U . . .
H76B_1 H -0.020392 0.557342 0.021364 0.282 Uiso 1 1 calc R U . . .
H76C_1 H -0.049161 0.542604 -0.002688 0.282 Uiso 1 1 calc R U . . .
C77_1 C -0.0663(4) 0.4958(5) 0.0321(4) 0.207(7) Uani 1 1 d D U . . .
H77A_1 H -0.073873 0.490351 0.009885 0.310 Uiso 1 1 calc R U . . .
H77B_1 H -0.080820 0.511580 0.039678 0.310 Uiso 1 1 calc R U . . .
H77C_1 H -0.066465 0.477232 0.045624 0.310 Uiso 1 1 calc R U . . .
C1_2 C 0.4737(3) 0.6546(4) 0.3667(3) 0.143(4) Uani 1 1 d . U . . .
H1A_2 H 0.490266 0.659831 0.352556 0.215 Uiso 1 1 calc R U . . .
H1AB_2 H 0.480900 0.636436 0.379718 0.215 Uiso 1 1 calc R U . . .
H1AC_2 H 0.470614 0.672276 0.380755 0.215 Uiso 1 1 calc R U . . .
C2_2 C 0.4396(3) 0.6467(3) 0.3453(3) 0.114(3) Uani 1 1 d . U . . .
C3_2 C 0.4132(3) 0.6302(3) 0.3674(2) 0.110(2) Uani 1 1 d . U . . .
C4_2 C 0.4219(3) 0.6763(3) 0.3281(3) 0.111(3) Uani 1 1 d . U . . .
C5_2 C 0.4451(2) 0.6225(3) 0.3162(2) 0.107(2) Uani 1 1 d . U . . .
C6_2 C 0.4230(3) 0.6292(3) 0.4041(2) 0.115(3) Uani 1 1 d . U . . .
H6A_2 H 0.445966 0.622997 0.408429 0.173 Uiso 1 1 calc R U . . .
H6AB_2 H 0.409285 0.614157 0.413790 0.173 Uiso 1 1 calc R U . . .
H6AC_2 H 0.420096 0.649874 0.413146 0.173 Uiso 1 1 calc R U . . .
C7_2 C 0.4402(3) 0.7101(3) 0.3372(3) 0.139(4) Uani 1 1 d . U . . .
H7A_2 H 0.460767 0.710983 0.327583 0.209 Uiso 1 1 calc R U . . .
H7AB_2 H 0.444662 0.711974 0.360510 0.209 Uiso 1 1 calc R U . . .
H7AC_2 H 0.425978 0.727139 0.328810 0.209 Uiso 1 1 calc R U . . .
C8_2 C 0.4822(3) 0.6141(4) 0.3131(3) 0.132(4) Uani 1 1 d . U . . .
H8A_2 H 0.487236 0.618817 0.291385 0.198 Uiso 1 1 calc R U . . .
H8AB_2 H 0.485817 0.591920 0.317533 0.198 Uiso 1 1 calc R U . . .
H8AC_2 H 0.496424 0.626406 0.328612 0.198 Uiso 1 1 calc R U . . .
C9_2 C 0.40983(17) 0.59751(13) 0.35344(15) 0.104(2) Uani 1 1 d G U . . .
C10_2 C 0.42814(15) 0.59212(14) 0.32733(15) 0.101(2) Uani 1 1 d G U . . .
C11_2 C 0.42970(15) 0.56179(16) 0.31426(13) 0.102(2) Uani 1 1 d G U . . .
H11_2 H 0.441950 0.558183 0.296789 0.123 Uiso 1 1 calc R U . . .
C12_2 C 0.41293(16) 0.53686(13) 0.32732(15) 0.095(2) Uani 1 1 d G U . . .
C13_2 C 0.39461(15) 0.54225(14) 0.35344(15) 0.102(2) Uani 1 1 d G U . . .
H13_2 H 0.383398 0.525569 0.362174 0.122 Uiso 1 1 calc R U . . .
C14_2 C 0.39306(15) 0.57258(16) 0.36650(13) 0.104(3) Uani 1 1 d G U . . .
H14_2 H 0.380809 0.576187 0.383975 0.124 Uiso 1 1 calc R U . . .
C15_2 C 0.41957(18) 0.66838(18) 0.29302(13) 0.116(3) Uani 1 1 d G U . . .
C16_2 C 0.43034(16) 0.63792(17) 0.28654(14) 0.104(2) Uani 1 1 d G U . . .
C17_2 C 0.42825(17) 0.62702(15) 0.25448(16) 0.110(3) Uani 1 1 d G U . . .
H17_2 H 0.435460 0.606644 0.250142 0.132 Uiso 1 1 calc R U . . .
C18_2 C 0.41539(19) 0.64657(19) 0.22891(12) 0.119(3) Uani 1 1 d G U . . .
C19_2 C 0.40461(18) 0.67702(18) 0.23539(15) 0.126(3) Uani 1 1 d G U . . .
H19_2 H 0.396005 0.690096 0.218279 0.151 Uiso 1 1 calc R U . . .
C20_2 C 0.40670(19) 0.68792(15) 0.26745(18) 0.130(3) Uani 1 1 d G U . . .
H20_2 H 0.399492 0.708299 0.271783 0.156 Uiso 1 1 calc R U . . .
C21_2 C 0.38210(15) 0.65007(16) 0.35913(15) 0.100(2) Uani 1 1 d G U . . .
C22_2 C 0.38767(14) 0.67580(18) 0.33930(16) 0.113(3) Uani 1 1 d G U . . .
C23_2 C 0.36223(19) 0.69737(15) 0.33044(16) 0.123(3) Uani 1 1 d G U . . .
H23_2 H 0.365952 0.714587 0.317163 0.148 Uiso 1 1 calc R U . . .
C24_2 C 0.33121(16) 0.69323(15) 0.34141(17) 0.115(3) Uani 1 1 d G U . . .
H24_2 H 0.314185 0.707663 0.335484 0.138 Uiso 1 1 calc R U . . .
C25_2 C 0.32564(13) 0.66750(17) 0.36125(16) 0.101(2) Uani 1 1 d G U . . .
C26_2 C 0.35108(17) 0.64592(14) 0.37011(14) 0.103(2) Uani 1 1 d G U . . .
H26_2 H 0.347358 0.628708 0.383383 0.123 Uiso 1 1 calc R U . . .
N27_2 N 0.41560(15) 0.50698(12) 0.31641(14) 0.102(2) Uani 1 1 d G U . . .
N28_2 N 0.39790(13) 0.48263(15) 0.33093(12) 0.106(2) Uani 1 1 d G U . . .
N29_2 N 0.40540(14) 0.45332(12) 0.31635(15) 0.103(2) Uani 1 1 d G U . . .
C30_2 C 0.42773(15) 0.45956(14) 0.29282(14) 0.099(2) Uani 1 1 d G U . . .
C31_2 C 0.43403(14) 0.49272(15) 0.29286(14) 0.101(2) Uani 1 1 d G U . . .
H31_2 H 0.447815 0.503259 0.279753 0.121 Uiso 1 1 calc R U . . .
N32_2 N 0.42733(13) 0.40415(15) 0.28411(12) 0.098(2) Uani 1 1 d G U . . .
C33_2 C 0.43823(14) 0.43371(13) 0.27472(13) 0.092(2) Uani 1 1 d G U . . .
C34_2 C 0.45583(15) 0.43633(13) 0.24769(14) 0.101(2) Uani 1 1 d G U . . .
H34_2 H 0.463125 0.456108 0.241405 0.122 Uiso 1 1 calc R U . . .
C35_2 C 0.46252(15) 0.40939(16) 0.23004(13) 0.106(3) Uani 1 1 d G U . . .
H35_2 H 0.474298 0.411139 0.211952 0.127 Uiso 1 1 calc R U . . .
C36_2 C 0.45162(16) 0.37982(14) 0.23943(15) 0.111(3) Uani 1 1 d G U . . .
H36_2 H 0.456101 0.361797 0.227625 0.133 Uiso 1 1 calc R U . . .
C37_2 C 0.43402(15) 0.37720(13) 0.26647(15) 0.100(2) Uani 1 1 d G U . . .
C38_2 C 0.4186(3) 0.3494(3) 0.2787(3) 0.116(3) Uani 1 1 d . U . . .
O39_2 O 0.40390(19) 0.35036(19) 0.3045(2) 0.128(2) Uani 1 1 d . U . . .
N40_2 N 0.4208(3) 0.3222(2) 0.2629(3) 0.128(3) Uani 1 1 d . U . . .
H40_2 H 0.431092 0.321980 0.245724 0.153 Uiso 1 1 calc R U . . .
C41_2 C 0.4059(3) 0.2916(3) 0.2738(4) 0.139(4) Uani 1 1 d D U . . .
H41_2 H 0.409339 0.291495 0.297731 0.167 Uiso 1 1 calc R U . . .
C42_2 C 0.4238(4) 0.2644(3) 0.2629(4) 0.164(5) Uani 1 1 d D U . . .
H42A_2 H 0.424141 0.265370 0.239659 0.246 Uiso 1 1 calc R U . . .
H42B_2 H 0.412926 0.245176 0.268505 0.246 Uiso 1 1 calc R U . . .
H42C_2 H 0.446250 0.264524 0.273494 0.246 Uiso 1 1 calc R U . . .
C43_2 C 0.3706(3) 0.2882(4) 0.2647(5) 0.168(5) Uani 1 1 d D U . . .
H43A_2 H 0.365965 0.288999 0.241349 0.251 Uiso 1 1 calc R U . . .
H43B_2 H 0.359099 0.305187 0.274247 0.251 Uiso 1 1 calc R U . . .
H43C_2 H 0.363320 0.268246 0.272587 0.251 Uiso 1 1 calc R U . . .
N44_2 N 0.29667(13) 0.66529(15) 0.37489(14) 0.105(2) Uani 1 1 d G U . . .
N45_2 N 0.27213(16) 0.68880(13) 0.36601(13) 0.109(2) Uani 1 1 d G U . . .
N46_2 N 0.24509(13) 0.68349(15) 0.38461(15) 0.111(2) Uani 1 1 d G U . . .
C47_2 C 0.25292(15) 0.65669(16) 0.40497(14) 0.099(2) Uani 1 1 d G U . . .
C48_2 C 0.28480(16) 0.64544(14) 0.39896(15) 0.106(3) Uani 1 1 d G U . . .
H48_2 H 0.295946 0.628122 0.409031 0.127 Uiso 1 1 calc R U . . .
N49_2 N 0.20430(15) 0.66752(12) 0.42778(12) 0.0944(19) Uani 1 1 d G U . . .
C50_2 C 0.23128(13) 0.64726(15) 0.42645(13) 0.098(2) Uani 1 1 d G U . . .
C51_2 C 0.23357(15) 0.61949(14) 0.44481(16) 0.105(3) Uani 1 1 d G U . . .
H51_2 H 0.251617 0.605936 0.443921 0.126 Uiso 1 1 calc R U . . .
C52_2 C 0.20889(18) 0.61196(13) 0.46449(15) 0.111(3) Uani 1 1 d G U . . .
H52_2 H 0.210421 0.593375 0.476776 0.134 Uiso 1 1 calc R U . . .
C53_2 C 0.18191(15) 0.63221(16) 0.46582(14) 0.103(2) Uani 1 1 d G U . . .
H53_2 H 0.165400 0.627177 0.478995 0.124 Uiso 1 1 calc R U . . .
C54_2 C 0.17962(13) 0.65999(14) 0.44747(14) 0.099(2) Uani 1 1 d G U . . .
C55_2 C 0.1549(2) 0.6857(3) 0.4477(2) 0.096(2) Uani 1 1 d . U . . .
O56_2 O 0.15233(16) 0.70579(17) 0.42488(16) 0.1033(17) Uani 1 1 d . U . . .
N57_2 N 0.1360(2) 0.6872(2) 0.4705(2) 0.111(2) Uani 1 1 d . U . . .
H57_2 H 0.136719 0.671911 0.484485 0.134 Uiso 1 1 calc R U . . .
C58_2 C 0.1134(3) 0.7135(3) 0.4739(3) 0.135(4) Uani 1 1 d D U . . .
C59_2 C 0.0823(5) 0.7132(6) 0.4502(6) 0.241(9) Uani 1 1 d D U . . .
H59A_2 H 0.087555 0.719977 0.429105 0.362 Uiso 1 1 calc R U . . .
H59B_2 H 0.066183 0.727289 0.457750 0.362 Uiso 1 1 calc R U . . .
H59C_2 H 0.073429 0.692031 0.448604 0.362 Uiso 1 1 calc R U . . .
N61_2 N 0.41476(18) 0.63766(18) 0.19702(11) 0.118(2) Uani 1 1 d G U . . .
N62_2 N 0.39768(17) 0.65717(16) 0.17246(16) 0.124(3) Uani 1 1 d G U . . .
N63_2 N 0.40531(19) 0.64607(19) 0.14157(12) 0.132(3) Uani 1 1 d G U . . .
C64_2 C 0.4271(2) 0.61970(18) 0.14705(15) 0.122(3) Uani 1 1 d G U . . .
C65_2 C 0.43296(18) 0.61451(17) 0.18132(17) 0.123(3) Uani 1 1 d G U . . .
H65_2 H 0.446358 0.598712 0.191659 0.148 Uiso 1 1 calc R U . . .
N66_2 N 0.43487(19) 0.62432(17) 0.09246(17) 0.131(3) Uani 1 1 d G U . . .
C67_2 C 0.4403(2) 0.6065(2) 0.12097(14) 0.127(3) Uani 1 1 d G U . . .
C68_2 C 0.4591(3) 0.5788(2) 0.12140(16) 0.144(4) Uani 1 1 d G U . . .
H68_2 H 0.462730 0.566802 0.140479 0.173 Uiso 1 1 calc R U . . .
C69_2 C 0.4723(3) 0.5689(2) 0.0933(2) 0.168(4) Uani 1 1 d G U . . .
H69_2 H 0.484853 0.550362 0.093611 0.202 Uiso 1 1 calc R U . . .
C70_2 C 0.4669(3) 0.5868(2) 0.06481(17) 0.153(4) Uani 1 1 d G U . . .
H70_2 H 0.475720 0.580170 0.046024 0.183 Uiso 1 1 calc R U . . .
C71_2 C 0.4481(2) 0.6145(2) 0.06438(14) 0.143(3) Uani 1 1 d G U . . .
C60_2 C 0.1323(5) 0.7420(5) 0.4886(5) 0.206(7) Uani 1 1 d D U . . .
H60A_2 H 0.151008 0.746103 0.476746 0.309 Uiso 1 1 calc R U . . .
H60B_2 H 0.140090 0.737697 0.511105 0.309 Uiso 1 1 calc R U . . .
H60C_2 H 0.117912 0.760139 0.487316 0.309 Uiso 1 1 calc R U . . .
C72_2 C 0.4395(4) 0.6344(4) 0.0351(3) 0.134(3) Uani 1 1 d . U . . .
O73_2 O 0.4185(2) 0.6556(3) 0.03714(18) 0.140(3) Uani 1 1 d . U . . .
N74_2 N 0.4570(3) 0.6310(4) 0.0117(3) 0.161(4) Uani 1 1 d . U . . .
H74_2 H 0.472682 0.617095 0.013547 0.193 Uiso 1 1 calc R U . . .
C75_2 C 0.4510(4) 0.6512(4) -0.0205(3) 0.174(5) Uani 1 1 d D U . . .
H75_2 H 0.430843 0.664245 -0.021296 0.209 Uiso 1 1 calc R U . . .
C76_2 C 0.4483(4) 0.6249(6) -0.0481(3) 0.210(7) Uani 1 1 d D U . . .
H76A_2 H 0.447681 0.634920 -0.069161 0.315 Uiso 1 1 calc R U . . .
H76B_2 H 0.428273 0.612809 -0.047199 0.315 Uiso 1 1 calc R U . . .
H76C_2 H 0.467223 0.611074 -0.044821 0.315 Uiso 1 1 calc R U . . .
C77_2 C 0.4845(5) 0.6723(6) -0.0189(6) 0.245(9) Uani 1 1 d D U . . .
H77A_2 H 0.503475 0.658517 -0.018308 0.367 Uiso 1 1 calc R U . . .
H77B_2 H 0.486321 0.685173 0.000465 0.367 Uiso 1 1 calc R U . . .
H77C_2 H 0.483536 0.685663 -0.037851 0.367 Uiso 1 1 calc R U . . .
C1_3 C 0.1228(4) 0.7330(3) 0.0994(3) 0.137(4) Uani 1 1 d . U . . .
H1A_3 H 0.137796 0.737631 0.083525 0.206 Uiso 1 1 calc R U . . .
H1AB_3 H 0.118990 0.751872 0.111498 0.206 Uiso 1 1 calc R U . . .
H1AC_3 H 0.101999 0.725535 0.088413 0.206 Uiso 1 1 calc R U . . .
C2_3 C 0.1379(3) 0.7074(3) 0.1228(2) 0.113(3) Uani 1 1 d . U . . .
C3_3 C 0.1129(3) 0.6947(3) 0.1466(2) 0.114(3) Uani 1 1 d . U . . .
C4_3 C 0.1488(3) 0.6772(3) 0.1037(2) 0.117(3) Uani 1 1 d . U . . .
C5_3 C 0.1704(3) 0.7196(3) 0.1450(2) 0.114(3) Uani 1 1 d . U . . .
C6_3 C 0.0777(3) 0.7120(3) 0.1456(3) 0.126(3) Uani 1 1 d . U . . .
H6A_3 H 0.080080 0.733996 0.140407 0.189 Uiso 1 1 calc R U . . .
H6AB_3 H 0.069555 0.710090 0.166589 0.189 Uiso 1 1 calc R U . . .
H6AC_3 H 0.062135 0.702183 0.129243 0.189 Uiso 1 1 calc R U . . .
C7_3 C 0.1403(4) 0.6789(3) 0.0653(2) 0.144(5) Uani 1 1 d . U . . .
H7A_3 H 0.157986 0.689565 0.055897 0.216 Uiso 1 1 calc R U . . .
H7AB_3 H 0.119882 0.690273 0.059974 0.216 Uiso 1 1 calc R U . . .
H7AC_3 H 0.137983 0.657725 0.056547 0.216 Uiso 1 1 calc R U . . .
C8_3 C 0.1781(4) 0.7550(3) 0.1436(3) 0.127(4) Uani 1 1 d . U . . .
H8A_3 H 0.173263 0.762397 0.121514 0.191 Uiso 1 1 calc R U . . .
H8AB_3 H 0.201258 0.758461 0.150855 0.191 Uiso 1 1 calc R U . . .
H8AC_3 H 0.164718 0.766367 0.157534 0.191 Uiso 1 1 calc R U . . .
C9_3 C 0.13238(16) 0.69754(17) 0.18031(11) 0.108(3) Uani 1 1 d G U . . .
C10_3 C 0.16391(17) 0.71050(16) 0.17946(11) 0.104(2) Uani 1 1 d G U . . .
C11_3 C 0.18440(13) 0.71573(16) 0.20842(15) 0.103(3) Uani 1 1 d G U . . .
H11_3 H 0.205493 0.724399 0.207844 0.124 Uiso 1 1 calc R U . . .
C12_3 C 0.17336(14) 0.70800(16) 0.23824(11) 0.096(2) Uani 1 1 d G U . . .
C13_3 C 0.14184(15) 0.69505(16) 0.23909(11) 0.098(2) Uani 1 1 d G U . . .
H13_3 H 0.134451 0.689878 0.259043 0.118 Uiso 1 1 calc R U . . .
C14_3 C 0.12135(13) 0.68981(16) 0.21013(15) 0.102(2) Uani 1 1 d G U . . .
H14_3 H 0.100253 0.681143 0.210704 0.122 Uiso 1 1 calc R U . . .
C15_3 C 0.18620(15) 0.67636(18) 0.11088(15) 0.111(3) Uani 1 1 d G U . . .
C16_3 C 0.19812(18) 0.70012(15) 0.13255(15) 0.108(2) Uani 1 1 d G U . . .
C17_3 C 0.23223(19) 0.70481(15) 0.13958(14) 0.111(3) Uani 1 1 d G U . . .
H17_3 H 0.240203 0.720712 0.154079 0.133 Uiso 1 1 calc R U . . .
C18_3 C 0.25440(15) 0.68574(19) 0.12495(17) 0.123(3) Uani 1 1 d G U . . .
C19_3 C 0.24248(18) 0.66198(17) 0.10328(16) 0.124(3) Uani 1 1 d G U . . .
H19_3 H 0.257321 0.649216 0.093488 0.149 Uiso 1 1 calc R U . . .
C20_3 C 0.20838(19) 0.65729(15) 0.09625(14) 0.118(3) Uani 1 1 d G U . . .
H20_3 H 0.200403 0.641388 0.081749 0.142 Uiso 1 1 calc R U . . .
C21_3 C 0.10925(19) 0.65966(12) 0.13891(16) 0.107(2) Uani 1 1 d G U . . .
C22_3 C 0.13108(16) 0.64959(15) 0.11721(15) 0.109(3) Uani 1 1 d G U . . .
C23_3 C 0.13230(15) 0.61771(16) 0.10869(14) 0.098(2) Uani 1 1 d G U . . .
H23_3 H 0.146914 0.610971 0.094166 0.118 Uiso 1 1 calc R U . . .
C24_3 C 0.11169(17) 0.59591(12) 0.12186(15) 0.101(2) Uani 1 1 d G U . . .
C25_3 C 0.08985(16) 0.60598(15) 0.14356(15) 0.108(3) Uani 1 1 d G U . . .
H25_3 H 0.076062 0.591394 0.152370 0.129 Uiso 1 1 calc R U . . .
C26_3 C 0.08863(16) 0.63786(17) 0.15209(14) 0.113(3) Uani 1 1 d G U . . .
H26_3 H 0.074024 0.644595 0.166606 0.136 Uiso 1 1 calc R U . . .
N27_3 N 0.19085(15) 0.71551(14) 0.26653(9) 0.098(2) Uani 1 1 d G U . . .
N28_3 N 0.18181(14) 0.70183(14) 0.29583(12) 0.107(2) Uani 1 1 d G U . . .
N29_3 N 0.20171(16) 0.71604(15) 0.32257(9) 0.104(2) Uani 1 1 d G U . . .
C30_3 C 0.22304(15) 0.73852(16) 0.30980(13) 0.097(2) Uani 1 1 d G U . . .
C31_3 C 0.21633(16) 0.73819(15) 0.27517(12) 0.103(3) Uani 1 1 d G U . . .
H31_3 H 0.226783 0.750639 0.260688 0.124 Uiso 1 1 calc R U . . .
N32_3 N 0.23553(15) 0.75576(15) 0.36370(13) 0.104(2) Uani 1 1 d G U . . .
C33_3 C 0.24289(17) 0.75739(16) 0.33153(12) 0.105(3) Uani 1 1 d G U . . .
C34_3 C 0.26772(19) 0.77774(19) 0.32329(12) 0.119(3) Uani 1 1 d G U . . .
H34_3 H 0.272648 0.778828 0.301771 0.142 Uiso 1 1 calc R U . . .
C35_3 C 0.28519(19) 0.79645(19) 0.34721(17) 0.143(4) Uani 1 1 d G U . . .
H35_3 H 0.301808 0.810057 0.341700 0.172 Uiso 1 1 calc R U . . .
C36_3 C 0.27784(19) 0.79482(19) 0.37938(14) 0.125(3) Uani 1 1 d G U . . .
H36_3 H 0.289524 0.807335 0.395385 0.150 Uiso 1 1 calc R U . . .
C37_3 C 0.25301(18) 0.77447(18) 0.38762(10) 0.112(3) Uani 1 1 d G U . . .
C38_3 C 0.2400(3) 0.7713(3) 0.4210(3) 0.109(3) Uani 1 1 d . U . . .
O39_3 O 0.2198(2) 0.75077(19) 0.42433(16) 0.116(2) Uani 1 1 d . U . . .
N40_3 N 0.2502(2) 0.7919(2) 0.4434(2) 0.117(2) Uani 1 1 d . U . . .
H40_3 H 0.265008 0.805380 0.438941 0.140 Uiso 1 1 calc R U . . .
C41_3 C 0.2389(3) 0.7938(3) 0.4746(3) 0.135(4) Uani 1 1 d D U . . .
H41_3 H 0.224274 0.775614 0.477239 0.162 Uiso 1 1 calc R U . . .
C42_3 C 0.2697(4) 0.7911(5) 0.5004(3) 0.199(7) Uani 1 1 d D U . . .
H42A_3 H 0.287219 0.780313 0.490915 0.298 Uiso 1 1 calc R U . . .
H42B_3 H 0.263885 0.779306 0.518882 0.298 Uiso 1 1 calc R U . . .
H42C_3 H 0.277020 0.811940 0.507239 0.298 Uiso 1 1 calc R U . . .
N44_3 N 0.11096(16) 0.56582(11) 0.11156(14) 0.103(2) Uani 1 1 d G U . . .
N45_3 N 0.09194(14) 0.54348(14) 0.12745(12) 0.100(2) Uani 1 1 d G U . . .
N46_3 N 0.09217(14) 0.51430(12) 0.11019(14) 0.101(2) Uani 1 1 d G U . . .
C47_3 C 0.11134(16) 0.51861(14) 0.08363(13) 0.094(2) Uani 1 1 d G U . . .
C48_3 C 0.12295(15) 0.55045(15) 0.08448(13) 0.105(2) Uani 1 1 d G U . . .
H48_3 H 0.136104 0.559624 0.069860 0.126 Uiso 1 1 calc R U . . .
N49_3 N 0.09482(12) 0.46793(13) 0.06725(11) 0.0922(19) Uani 1 1 d G U . . .
C50_3 C 0.11438(14) 0.49419(11) 0.06203(13) 0.093(2) Uani 1 1 d G U . . .
C51_3 C 0.13638(14) 0.49305(12) 0.03839(14) 0.092(2) Uani 1 1 d G U . . .
H51_3 H 0.149461 0.510622 0.034901 0.111 Uiso 1 1 calc R U . . .
C52_3 C 0.13882(13) 0.46566(14) 0.01997(12) 0.093(2) Uani 1 1 d G U . . .
H52_3 H 0.153538 0.464901 0.004156 0.112 Uiso 1 1 calc R U . . .
C53_3 C 0.11926(14) 0.43940(12) 0.02519(13) 0.092(2) Uani 1 1 d G U . . .
H53_3 H 0.120895 0.421073 0.012864 0.111 Uiso 1 1 calc R U . . .
C54_3 C 0.09726(12) 0.44053(11) 0.04883(13) 0.084(2) Uani 1 1 d G U . . .
C43_3 C 0.2190(7) 0.8241(5) 0.4779(4) 0.248(10) Uani 1 1 d D U . . .
H43A_3 H 0.230878 0.841831 0.470315 0.372 Uiso 1 1 calc R U . . .
H43B_3 H 0.215731 0.827291 0.500459 0.372 Uiso 1 1 calc R U . . .
H43C_3 H 0.197692 0.822287 0.465064 0.372 Uiso 1 1 calc R U . . .
C55_3 C 0.0747(2) 0.4166(3) 0.0567(2) 0.097(2) Uani 1 1 d . U . . .
O56_3 O 0.06137(16) 0.41817(17) 0.08349(16) 0.1068(18) Uani 1 1 d . U . . .
N57_3 N 0.0667(2) 0.3928(2) 0.0357(2) 0.106(2) Uani 1 1 d . U . . .
H57_3 H 0.075800 0.392188 0.017844 0.127 Uiso 1 1 calc R U . . .
C58_3 C 0.0426(4) 0.3672(4) 0.0420(3) 0.149(4) Uani 1 1 d D U . . .
H58_3 H 0.027155 0.379056 0.054179 0.179 Uiso 1 1 calc R U . . .
C59_3 C 0.0560(6) 0.3438(5) 0.0672(5) 0.222(8) Uani 1 1 d D U . . .
H59A_3 H 0.071142 0.329707 0.058040 0.334 Uiso 1 1 calc R U . . .
H59B_3 H 0.037995 0.331822 0.074407 0.334 Uiso 1 1 calc R U . . .
H59C_3 H 0.067586 0.354856 0.085526 0.334 Uiso 1 1 calc R U . . .
N61_3 N 0.28764(15) 0.69121(18) 0.12900(16) 0.126(3) Uani 1 1 d G U . . .
N62_3 N 0.3094(2) 0.67255(15) 0.11208(15) 0.125(3) Uani 1 1 d G U . . .
N63_3 N 0.34206(16) 0.68520(19) 0.11886(17) 0.134(3) Uani 1 1 d G U . . .
C64_3 C 0.34041(19) 0.7117(2) 0.1400(2) 0.150(4) Uani 1 1 d G U . . .
C65_3 C 0.3068(2) 0.71540(18) 0.1462(2) 0.144(4) Uani 1 1 d G U . . .
H65_3 H 0.298698 0.730940 0.159341 0.173 Uiso 1 1 calc R U . . .
N66_3 N 0.3951(2) 0.7223(2) 0.1298(2) 0.147(3) Uani 1 1 d G U . . .
C67_3 C 0.3692(2) 0.7294(3) 0.1481(3) 0.171(4) Uani 1 1 d G U . . .
C68_3 C 0.3728(3) 0.7535(3) 0.1712(3) 0.203(6) Uani 1 1 d G U . . .
H68_3 H 0.355470 0.758259 0.183500 0.244 Uiso 1 1 calc R U . . .
C69_3 C 0.4024(3) 0.7707(3) 0.1760(3) 0.226(6) Uani 1 1 d G U . . .
H69_3 H 0.404791 0.786842 0.191487 0.271 Uiso 1 1 calc R U . . .
C70_3 C 0.4283(3) 0.7636(3) 0.1577(3) 0.216(6) Uani 1 1 d G U . . .
H70_3 H 0.448070 0.775058 0.160894 0.259 Uiso 1 1 calc R U . . .
C71_3 C 0.4247(2) 0.7394(3) 0.1346(3) 0.175(4) Uani 1 1 d G U . . .
C60_3 C 0.0207(5) 0.3582(5) 0.0132(5) 0.225(8) Uani 1 1 d D U . . .
H60A_3 H 0.030885 0.363800 -0.006063 0.338 Uiso 1 1 calc R U . . .
H60B_3 H -0.000098 0.369253 0.013029 0.338 Uiso 1 1 calc R U . . .
H60C_3 H 0.016866 0.335764 0.013390 0.338 Uiso 1 1 calc R U . . .
C72_3 C 0.4477(4) 0.7296(5) 0.1132(4) 0.155(4) Uani 1 1 d . U . . .
O73_3 O 0.4464(2) 0.7021(3) 0.0995(2) 0.145(3) Uani 1 1 d . U . . .
N74_3 N 0.4727(3) 0.7493(3) 0.1066(4) 0.174(4) Uani 1 1 d . U . . .
H74_3 H 0.473962 0.767830 0.115417 0.209 Uiso 1 1 calc R U . . .
C75_3 C 0.4982(4) 0.7401(5) 0.0848(5) 0.196(6) Uani 1 1 d D U . . .
H75_3 H 0.503707 0.717455 0.086670 0.235 Uiso 1 1 calc R U . . .
C76_3 C 0.5292(4) 0.7614(5) 0.0929(6) 0.224(8) Uani 1 1 d D U . . .
H76A_3 H 0.546422 0.754825 0.080042 0.336 Uiso 1 1 calc R U . . .
H76B_3 H 0.537144 0.759433 0.115736 0.336 Uiso 1 1 calc R U . . .
H76C_3 H 0.523435 0.783098 0.088032 0.336 Uiso 1 1 calc R U . . .
C77_3 C 0.4789(5) 0.7481(6) 0.0516(5) 0.214(7) Uani 1 1 d D U . . .
H77A_3 H 0.487756 0.767221 0.043237 0.322 Uiso 1 1 calc R U . . .
H77B_3 H 0.455800 0.751233 0.054253 0.322 Uiso 1 1 calc R U . . .
H77C_3 H 0.481035 0.731011 0.036618 0.322 Uiso 1 1 calc R U . . .
C1_4 C 0.3135(3) 0.4072(3) 0.0523(2) 0.119(3) Uani 1 1 d . U . . .
H1A_4 H 0.291592 0.398415 0.047324 0.179 Uiso 1 1 calc R U . . .
H1AB_4 H 0.328981 0.390498 0.058839 0.179 Uiso 1 1 calc R U . . .
H1AC_4 H 0.320021 0.417613 0.033255 0.179 Uiso 1 1 calc R U . . .
C2_4 C 0.3133(2) 0.4309(3) 0.0797(2) 0.101(2) Uani 1 1 d . U . . .
C3_4 C 0.3461(3) 0.4411(3) 0.0956(3) 0.111(3) Uani 1 1 d . U . . .
C4_4 C 0.2928(2) 0.4630(2) 0.0678(2) 0.097(2) Uani 1 1 d . U . . .
C5_4 C 0.2926(2) 0.4165(2) 0.1092(2) 0.094(2) Uani 1 1 d . U . . .
C6_4 C 0.3778(3) 0.4265(4) 0.0814(3) 0.152(5) Uani 1 1 d . U . . .
H6A_4 H 0.375383 0.428854 0.058015 0.228 Uiso 1 1 calc R U . . .
H6AB_4 H 0.379710 0.404387 0.086896 0.228 Uiso 1 1 calc R U . . .
H6AC_4 H 0.397463 0.437490 0.090608 0.228 Uiso 1 1 calc R U . . .
C7_4 C 0.2820(3) 0.4652(3) 0.0302(2) 0.113(3) Uani 1 1 d . U . . .
H7A_4 H 0.301118 0.462318 0.018615 0.169 Uiso 1 1 calc R U . . .
H7AB_4 H 0.272339 0.485661 0.025032 0.169 Uiso 1 1 calc R U . . .
H7AC_4 H 0.265889 0.448958 0.023828 0.169 Uiso 1 1 calc R U . . .
C8_4 C 0.2825(2) 0.3816(2) 0.1059(2) 0.102(3) Uani 1 1 d . U . . .
H8A_4 H 0.266784 0.378850 0.086812 0.152 Uiso 1 1 calc R U . . .
H8AB_4 H 0.272507 0.375091 0.124944 0.152 Uiso 1 1 calc R U . . .
H8AC_4 H 0.301872 0.368854 0.103890 0.152 Uiso 1 1 calc R U . . .
C9_4 C 0.34721(14) 0.43292(17) 0.13257(11) 0.100(2) Uani 1 1 d G U . . .
C10_4 C 0.31711(12) 0.42008(17) 0.13952(11) 0.096(2) Uani 1 1 d G U . . .
C11_4 C 0.31289(12) 0.41131(17) 0.17137(13) 0.101(3) Uani 1 1 d G U . . .
H11_4 H 0.292750 0.402720 0.176029 0.122 Uiso 1 1 calc R U . . .
C12_4 C 0.33878(14) 0.41538(17) 0.19627(10) 0.097(2) Uani 1 1 d G U . . .
C13_4 C 0.36888(12) 0.42822(17) 0.18931(12) 0.102(3) Uani 1 1 d G U . . .
H13_4 H 0.386204 0.430943 0.205969 0.123 Uiso 1 1 calc R U . . .
C14_4 C 0.37310(12) 0.43699(18) 0.15746(15) 0.116(3) Uani 1 1 d G U . . .
H14_4 H 0.393239 0.445576 0.152809 0.139 Uiso 1 1 calc R U . . .
C15_4 C 0.26266(12) 0.46299(14) 0.08669(13) 0.091(2) Uani 1 1 d G U . . .
C16_4 C 0.26178(11) 0.43726(13) 0.10774(13) 0.091(2) Uani 1 1 d G U . . .
C17_4 C 0.23399(13) 0.43221(12) 0.12414(12) 0.086(2) Uani 1 1 d G U . . .
H17_4 H 0.233404 0.414997 0.138222 0.103 Uiso 1 1 calc R U . . .
C18_4 C 0.20707(11) 0.45290(14) 0.11951(13) 0.089(2) Uani 1 1 d G U . . .
C19_4 C 0.20794(12) 0.47863(13) 0.09846(14) 0.090(2) Uani 1 1 d G U . . .
H19_4 H 0.189930 0.492464 0.095362 0.108 Uiso 1 1 calc R U . . .
C20_4 C 0.23573(14) 0.48367(12) 0.08206(13) 0.103(3) Uani 1 1 d G U . . .
H20_4 H 0.236319 0.500890 0.067978 0.123 Uiso 1 1 calc R U . . .
C21_4 C 0.34751(18) 0.47614(14) 0.09401(17) 0.112(3) Uani 1 1 d G U . . .
C22_4 C 0.31771(15) 0.48830(16) 0.07887(15) 0.103(2) Uani 1 1 d G U . . .
C23_4 C 0.31405(15) 0.52084(17) 0.07409(15) 0.111(3) Uani 1 1 d G U . . .
H23_4 H 0.294111 0.528978 0.063958 0.133 Uiso 1 1 calc R U . . .
C24_4 C 0.3402(2) 0.54121(14) 0.08444(17) 0.114(3) Uani 1 1 d G U . . .
C25_4 C 0.36999(17) 0.52904(18) 0.09958(17) 0.124(3) Uani 1 1 d G U . . .
H25_4 H 0.387476 0.542668 0.106502 0.148 Uiso 1 1 calc R U . . .
C26_4 C 0.37365(14) 0.4965(2) 0.10436(17) 0.127(3) Uani 1 1 d G U . . .
H26_4 H 0.393585 0.488368 0.114493 0.152 Uiso 1 1 calc R U . . .
N27_4 N 0.33578(13) 0.40558(14) 0.22712(10) 0.0948(19) Uani 1 1 d G U . . .
N28_4 N 0.35837(12) 0.41767(13) 0.25311(13) 0.098(2) Uani 1 1 d G U . . .
N29_4 N 0.35276(14) 0.40125(15) 0.28214(10) 0.103(2) Uani 1 1 d G U . . .
C30_4 C 0.32671(15) 0.37903(14) 0.27410(13) 0.095(2) Uani 1 1 d G U . . .
C31_4 C 0.31621(13) 0.38170(14) 0.24009(13) 0.098(2) Uani 1 1 d G U . . .
H31_4 H 0.299463 0.369887 0.228368 0.117 Uiso 1 1 calc R U . . .
N32_4 N 0.33462(11) 0.36234(13) 0.32829(13) 0.0931(19) Uani 1 1 d G U . . .
C33_4 C 0.31575(13) 0.36008(14) 0.29797(11) 0.097(2) Uani 1 1 d G U . . .
C34_4 C 0.28684(13) 0.34193(15) 0.29450(11) 0.094(2) Uani 1 1 d G U . . .
H34_4 H 0.274212 0.340422 0.274215 0.113 Uiso 1 1 calc R U . . .
C35_4 C 0.27679(12) 0.32605(14) 0.32134(14) 0.099(2) Uani 1 1 d G U . . .
H35_4 H 0.257448 0.313905 0.319012 0.119 Uiso 1 1 calc R U . . .
C36_4 C 0.29566(14) 0.32830(14) 0.35165(12) 0.097(2) Uani 1 1 d G U . . .
H36_4 H 0.288941 0.317673 0.369609 0.117 Uiso 1 1 calc R U . . .
C37_4 C 0.32457(13) 0.34645(14) 0.35513(10) 0.094(2) Uani 1 1 d G U . . .
C38_4 C 0.3476(3) 0.3516(3) 0.3851(2) 0.104(3) Uani 1 1 d . U . . .
O39_4 O 0.37371(18) 0.3666(2) 0.38456(16) 0.121(2) Uani 1 1 d . U . . .
N40_4 N 0.3408(2) 0.3377(2) 0.4119(2) 0.111(2) Uani 1 1 d . U . . .
H40_4 H 0.322437 0.327145 0.411027 0.133 Uiso 1 1 calc R U . . .
C41_4 C 0.3617(3) 0.3385(3) 0.4435(3) 0.120(3) Uani 1 1 d . U . . .
H41_4 H 0.384293 0.344226 0.439128 0.144 Uiso 1 1 calc R U . . .
C42_4 C 0.3497(4) 0.3636(4) 0.4635(3) 0.151(5) Uani 1 1 d . U . . .
H42A_4 H 0.351000 0.383631 0.452469 0.226 Uiso 1 1 calc R U . . .
H42B_4 H 0.363288 0.364441 0.484193 0.226 Uiso 1 1 calc R U . . .
H42C_4 H 0.327053 0.359461 0.466959 0.226 Uiso 1 1 calc R U . . .
C43_4 C 0.3638(3) 0.3069(3) 0.4600(3) 0.126(3) Uani 1 1 d . U . . .
H43A_4 H 0.341994 0.300690 0.464851 0.190 Uiso 1 1 calc R U . . .
H43B_4 H 0.378522 0.308231 0.479894 0.190 Uiso 1 1 calc R U . . .
H43C_4 H 0.372050 0.291464 0.445749 0.190 Uiso 1 1 calc R U . . .
N44_4 N 0.3365(2) 0.57293(15) 0.07850(17) 0.127(3) Uani 1 1 d G U . . .
N45_4 N 0.36418(16) 0.5927(2) 0.08861(16) 0.130(3) Uani 1 1 d G U . . .
N46_4 N 0.35706(19) 0.62360(16) 0.07579(18) 0.131(3) Uani 1 1 d G U . . .
C47_4 C 0.3250(2) 0.62286(17) 0.05776(18) 0.118(3) Uani 1 1 d G U . . .
C48_4 C 0.31227(15) 0.5915(2) 0.05943(17) 0.122(3) Uani 1 1 d G U . . .
H48_4 H 0.291688 0.584469 0.049745 0.146 Uiso 1 1 calc R U . . .
N49_4 N 0.33445(15) 0.67625(19) 0.04601(15) 0.119(2) Uani 1 1 d G U . . .
C50_4 C 0.3132(2) 0.65023(15) 0.04309(17) 0.123(3) Uani 1 1 d G U . . .
C51_4 C 0.28099(19) 0.65347(18) 0.02754(19) 0.127(3) Uani 1 1 d G U . . .
H51_4 H 0.266750 0.636061 0.025586 0.153 Uiso 1 1 calc R U . . .
C52_4 C 0.27009(16) 0.6827(2) 0.01491(18) 0.138(3) Uani 1 1 d G U . . .
H52_4 H 0.248555 0.684905 0.004505 0.165 Uiso 1 1 calc R U . . .
C53_4 C 0.2914(2) 0.70876(17) 0.01783(19) 0.134(3) Uani 1 1 d G U . . .
H53_4 H 0.284073 0.728338 0.009376 0.161 Uiso 1 1 calc R U . . .
C54_4 C 0.3235(2) 0.70552(16) 0.03337(18) 0.126(3) Uani 1 1 d G U . . .
C55_4 C 0.3491(4) 0.7295(4) 0.0386(3) 0.133(3) Uani 1 1 d . U . . .
O56_4 O 0.3766(3) 0.7233(2) 0.05428(19) 0.136(3) Uani 1 1 d . U . . .
N57_4 N 0.3450(4) 0.7573(3) 0.0243(3) 0.162(4) Uani 1 1 d . U . . .
H57_4 H 0.326806 0.759981 0.011521 0.194 Uiso 1 1 calc R U . . .
C58_4 C 0.3681(5) 0.7843(4) 0.0278(5) 0.181(5) Uani 1 1 d D U . . .
H58_4 H 0.378316 0.783372 0.050487 0.218 Uiso 1 1 calc R U . . .
C59_4 C 0.3958(5) 0.7806(4) 0.0080(4) 0.180(6) Uani 1 1 d D U . . .
H59A_4 H 0.389324 0.788431 -0.013648 0.270 Uiso 1 1 calc R U . . .
H59B_4 H 0.401506 0.758513 0.006993 0.270 Uiso 1 1 calc R U . . .
H59C_4 H 0.414669 0.792324 0.017858 0.270 Uiso 1 1 calc R U . . .
C60_4 C 0.3508(5) 0.8146(4) 0.0251(5) 0.196(6) Uani 1 1 d D U . . .
H60A_4 H 0.338146 0.816246 0.003935 0.293 Uiso 1 1 calc R U . . .
H60B_4 H 0.366700 0.831579 0.027793 0.293 Uiso 1 1 calc R U . . .
H60C_4 H 0.335988 0.816046 0.041748 0.293 Uiso 1 1 calc R U . . .
N61_4 N 0.17889(9) 0.44624(13) 0.13220(13) 0.0881(17) Uani 1 1 d G U . . .
N62_4 N 0.14930(12) 0.46285(12) 0.12070(12) 0.097(2) Uani 1 1 d G U . . .
N63_4 N 0.12252(9) 0.44889(14) 0.13520(14) 0.0943(19) Uani 1 1 d G U . . .
C64_4 C 0.13557(13) 0.42366(14) 0.15565(14) 0.093(2) Uani 1 1 d G U . . .
C65_4 C 0.17040(12) 0.42201(13) 0.15380(14) 0.097(2) Uani 1 1 d G U . . .
H65_4 H 0.185085 0.407604 0.164799 0.117 Uiso 1 1 calc R U . . .
N66_4 N 0.08029(13) 0.41638(14) 0.16600(14) 0.096(2) Uani 1 1 d G U . . .
C67_4 C 0.11327(11) 0.40654(16) 0.17160(15) 0.100(2) Uani 1 1 d G U . . .
C68_4 C 0.12223(11) 0.38259(18) 0.19413(18) 0.114(3) Uani 1 1 d G U . . .
H68_4 H 0.144292 0.376009 0.197875 0.136 Uiso 1 1 calc R U . . .
C69_4 C 0.09820(16) 0.36848(17) 0.21105(18) 0.130(3) Uani 1 1 d G U . . .
H69_4 H 0.104191 0.352460 0.226123 0.156 Uiso 1 1 calc R U . . .
C70_4 C 0.06522(14) 0.37832(18) 0.20545(19) 0.128(3) Uani 1 1 d G U . . .
H70_4 H 0.049144 0.368884 0.216772 0.153 Uiso 1 1 calc R U . . .
C71_4 C 0.05626(10) 0.40227(17) 0.18292(17) 0.112(3) Uani 1 1 d G U . . .
C72_4 C 0.0240(2) 0.4181(4) 0.1756(3) 0.122(3) Uani 1 1 d . U . . .
O73_4 O 0.01960(16) 0.4394(2) 0.1550(2) 0.124(2) Uani 1 1 d . U . . .
N74_4 N 0.0004(2) 0.4092(3) 0.1945(3) 0.147(3) Uani 1 1 d . U . . .
H74_4 H 0.003715 0.393929 0.208423 0.177 Uiso 1 1 calc R U . . .
C75_4 C -0.0319(3) 0.4273(4) 0.1902(4) 0.172(5) Uani 1 1 d D U . . .
H75_4 H -0.037001 0.431138 0.166633 0.207 Uiso 1 1 calc R U . . .
C76_4 C -0.0274(4) 0.4619(6) 0.2075(5) 0.215(7) Uani 1 1 d D U . . .
H76A_4 H -0.008029 0.472173 0.200901 0.323 Uiso 1 1 calc R U . . .
H76B_4 H -0.024864 0.459393 0.230842 0.323 Uiso 1 1 calc R U . . .
H76C_4 H -0.046724 0.474683 0.201012 0.323 Uiso 1 1 calc R U . . .
C77_4 C -0.0589(3) 0.4011(6) 0.2001(4) 0.214(7) Uani 1 1 d D U . . .
H77A_4 H -0.080439 0.410822 0.199615 0.321 Uiso 1 1 calc R U . . .
H77B_4 H -0.052081 0.393200 0.221728 0.321 Uiso 1 1 calc R U . . .
H77C_4 H -0.060092 0.383765 0.184819 0.321 Uiso 1 1 calc R U . . .
S1_5 S 0.06285(6) 0.58712(6) 0.27648(6) 0.0959(7) Uani 1 1 d D U . . .
O2_5 O 0.09251(15) 0.57267(16) 0.29116(17) 0.114(2) Uani 1 1 d D U . . .
O3_5 O 0.05163(17) 0.61380(15) 0.29373(16) 0.1106(19) Uani 1 1 d D U . . .
O4_5 O 0.03745(14) 0.56520(16) 0.26376(16) 0.1072(19) Uani 1 1 d D U . . .
C5_5 C 0.0751(3) 0.6037(2) 0.2408(2) 0.126(3) Uani 1 1 d D U . . .
F6_5 F 0.09894(18) 0.62684(17) 0.24743(19) 0.148(2) Uani 1 1 d D U . . .
F7_5 F 0.08915(17) 0.58176(17) 0.22135(16) 0.139(2) Uani 1 1 d D U . . .
F8_5 F 0.0497(2) 0.6172(2) 0.22107(18) 0.167(3) Uani 1 1 d D U . . .
S1_6 S 0.22602(6) 0.36393(7) 0.20963(6) 0.1006(7) Uani 1 1 d D U . . .
O2_6 O 0.23585(18) 0.38947(19) 0.19036(18) 0.132(3) Uani 1 1 d D U . . .
O3_6 O 0.19338(16) 0.3507(2) 0.1984(2) 0.144(3) Uani 1 1 d D U . . .
O4_6 O 0.25210(15) 0.34237(15) 0.21974(15) 0.0989(17) Uani 1 1 d D U . . .
C5_6 C 0.2180(2) 0.3835(2) 0.2457(2) 0.123(3) Uani 1 1 d D U . . .
F6_6 F 0.19381(15) 0.40628(18) 0.23999(19) 0.146(2) Uani 1 1 d D U . . .
F7_6 F 0.24491(18) 0.39982(17) 0.26055(16) 0.138(2) Uani 1 1 d D U . . .
F8_6 F 0.2080(2) 0.3635(2) 0.2689(2) 0.170(3) Uani 1 1 d D U . . .
S1_7 S 0.33710(8) 0.84193(9) 0.44411(7) 0.1266(10) Uani 1 1 d D U . . .
O2_7 O 0.3023(2) 0.8401(3) 0.4479(2) 0.158(3) Uani 1 1 d D U . . .
O3_7 O 0.3489(3) 0.8138(2) 0.4297(3) 0.190(4) Uani 1 1 d D U . . .
O4_7 O 0.35825(18) 0.85396(18) 0.47129(15) 0.117(2) Uani 1 1 d D U . . .
C5_7 C 0.3386(3) 0.8700(3) 0.4147(2) 0.159(4) Uani 1 1 d D U . . .
F6_7 F 0.3179(3) 0.8632(2) 0.38603(19) 0.195(4) Uani 1 1 d D U . . .
F7_7 F 0.3701(2) 0.8745(3) 0.40551(18) 0.197(4) Uani 1 1 d D U . . .
F8_7 F 0.3291(3) 0.8989(2) 0.4256(3) 0.231(5) Uani 1 1 d D U . . .
S1_8 S 0.69456(8) 0.45230(9) 0.58298(8) 0.1271(9) Uani 1 1 d D U . . .
O3_8 O 0.7161(2) 0.42811(18) 0.59884(18) 0.134(2) Uani 1 1 d D U . . .
O4_8 O 0.71357(18) 0.47720(19) 0.5715(2) 0.133(2) Uani 1 1 d D U . . .
O5_8 O 0.6703(2) 0.4641(2) 0.6020(2) 0.168(4) Uani 1 1 d D U . . .
C6_8 C 0.6728(2) 0.4337(2) 0.5509(2) 0.106(3) Uani 1 1 d D U . . .
F7_8 F 0.69408(19) 0.4200(2) 0.52998(16) 0.155(2) Uani 1 1 d D U . . .
F8_8 F 0.6539(2) 0.4093(2) 0.5596(2) 0.184(3) Uani 1 1 d D U . . .
F9_8 F 0.65348(18) 0.4531(2) 0.5299(2) 0.169(3) Uani 1 1 d D U . . .
S1_9 S 0.52491(15) 0.4368(2) 0.49643(12) 0.218(3) Uani 1 1 d D U . . .
O2_9 O 0.5121(4) 0.4060(3) 0.5011(4) 0.254(6) Uani 1 1 d D U . . .
O3_9 O 0.5214(3) 0.4453(4) 0.4618(2) 0.227(6) Uani 1 1 d D U . . .
O4_9 O 0.5156(4) 0.4623(4) 0.5169(4) 0.271(7) Uani 1 1 d D U . . .
C5_9 C 0.5661(3) 0.4339(4) 0.5064(3) 0.213(5) Uani 1 1 d D U . . .
F6_9 F 0.5816(3) 0.4108(4) 0.4893(3) 0.266(6) Uani 1 1 d D U . . .
F7_9 F 0.5751(3) 0.4292(4) 0.5385(3) 0.269(6) Uani 1 1 d D U . . .
F8_9 F 0.5815(4) 0.4623(4) 0.5000(4) 0.280(6) Uani 1 1 d D U . . .
S1_10 S 0.21469(10) 0.26278(9) 0.27799(8) 0.1333(10) Uani 1 1 d D U . . .
O2_10 O 0.1942(2) 0.2781(2) 0.2993(2) 0.156(3) Uani 1 1 d D U . . .
O3_10 O 0.2317(3) 0.2827(2) 0.2577(2) 0.153(3) Uani 1 1 d D U . . .
O4_10 O 0.2358(2) 0.2383(3) 0.2943(2) 0.167(4) Uani 1 1 d D U . . .
C5_10 C 0.1900(3) 0.2391(3) 0.2536(3) 0.145(4) Uani 1 1 d D U . . .
F6_10 F 0.1675(3) 0.2556(3) 0.2316(3) 0.266(6) Uani 1 1 d D U . . .
F7_10 F 0.2056(3) 0.2211(2) 0.2315(2) 0.198(4) Uani 1 1 d D U . . .
F8_10 F 0.1713(3) 0.2180(2) 0.2685(3) 0.209(4) Uani 1 1 d D U . . .
S1_11 S 0.20758(9) 0.57366(9) 0.03819(9) 0.1327(10) Uani 1 1 d D U . . .
O2_11 O 0.2378(3) 0.5883(4) 0.0498(3) 0.237(6) Uani 1 1 d D U . . .
O3_11 O 0.1835(3) 0.5792(4) 0.0595(3) 0.251(7) Uani 1 1 d D U . . .
O4_11 O 0.2033(4) 0.5423(2) 0.0249(3) 0.207(5) Uani 1 1 d D U . . .
C5_11 C 0.1924(4) 0.5960(3) 0.0049(3) 0.205(5) Uani 1 1 d D U . . .
F6_11 F 0.2090(4) 0.5924(3) -0.0211(2) 0.240(5) Uani 1 1 d D U . . .
F7_11 F 0.1978(4) 0.6276(2) 0.0107(3) 0.258(6) Uani 1 1 d D U . . .
F8_11 F 0.1601(4) 0.5901(6) -0.0061(5) 0.379(10) Uani 1 1 d D U . . .
S1_13 S 0.08160(13) 0.39822(11) -0.06105(9) 0.1682(16) Uani 1 1 d D U . . .
O2_13 O 0.09301(19) 0.38529(19) -0.03040(15) 0.121(2) Uani 1 1 d D U . . .
O3_13 O 0.0760(3) 0.4308(2) -0.0671(3) 0.196(4) Uani 1 1 d D U . . .
O4_13 O 0.0431(3) 0.3906(4) -0.0670(4) 0.271(7) Uani 1 1 d D U . . .
C6_13 C 0.0910(4) 0.3781(3) -0.0927(3) 0.220(5) Uani 1 1 d D U . . .
F7_13 F 0.1242(3) 0.3874(4) -0.0860(3) 0.248(5) Uani 1 1 d D U . . .
F8_13 F 0.0734(3) 0.3883(3) -0.12090(18) 0.282(7) Uani 1 1 d D U . . .
F9_13 F 0.0858(4) 0.3459(3) -0.0905(2) 0.241(5) Uani 1 1 d D U . . .
S1_16 S 0.0191(2) 0.8044(2) 0.3030(3) 0.309(4) Uani 1 1 d D U . . .
O2_16 O 0.0528(2) 0.8094(2) 0.3007(3) 0.178(4) Uani 1 1 d D U . . .
O3_16 O -0.0042(5) 0.8198(6) 0.2806(6) 0.420(12) Uani 1 1 d D U . . .
O4_16 O 0.0103(4) 0.7701(3) 0.3066(7) 0.356(10) Uani 1 1 d D U . . .
C5_16 C 0.0160(5) 0.8153(5) 0.3427(4) 0.372(8) Uani 1 1 d D U . . .
F6_16 F -0.0117(6) 0.8032(6) 0.3542(7) 0.460(12) Uani 1 1 d D U . . .
F7_16 F 0.0439(6) 0.8036(7) 0.3616(6) 0.450(12) Uani 1 1 d D U . . .
F8_16 F 0.0170(8) 0.8479(5) 0.3449(8) 0.519(14) Uani 1 1 d D U . . .
S1_17 S 0.24824(14) 0.29106(19) 0.42201(18) 0.257(3) Uani 1 1 d D U . . .
O2_17 O 0.2793(2) 0.3046(3) 0.4262(2) 0.165(4) Uani 1 1 d D U . . .
O3_17 O 0.2389(5) 0.2828(4) 0.3866(3) 0.305(9) Uani 1 1 d D U . . .
O4_17 O 0.2236(4) 0.3031(6) 0.4405(6) 0.412(11) Uani 1 1 d D U . . .
C5_17 C 0.2526(5) 0.2539(4) 0.4385(5) 0.336(7) Uani 1 1 d D U . . .
F6_17 F 0.2318(6) 0.2319(5) 0.4221(6) 0.450(12) Uani 1 1 d D U . . .
F7_17 F 0.2838(5) 0.2399(4) 0.4441(6) 0.397(9) Uani 1 1 d D U . . .
F8_17 F 0.2394(7) 0.2584(7) 0.4676(5) 0.450(12) Uani 1 1 d D U . . .
C1_18 C 0.2183(4) 0.6423(4) 0.2364(4) 0.227(5) Uani 1 1 d D U . . .
C2_18 C 0.2260(4) 0.6347(4) 0.2685(4) 0.234(5) Uani 1 1 d D U . . .
C3_18 C 0.2023(4) 0.6137(4) 0.2728(4) 0.230(5) Uani 1 1 d D U . . .
C4_18 C 0.1771(4) 0.5973(4) 0.2497(4) 0.239(5) Uani 1 1 d D U . . .
C5_18 C 0.1757(5) 0.6004(4) 0.2170(4) 0.248(5) Uani 1 1 d D U . . .
C6_18 C 0.1956(4) 0.6254(4) 0.2117(4) 0.227(5) Uani 1 1 d D U . . .
C7_18 C 0.2116(4) 0.6223(4) 0.1817(4) 0.237(5) Uani 1 1 d D U . . .
C8_18 C 0.2451(4) 0.6374(4) 0.1882(3) 0.221(5) Uani 1 1 d D U . . .
C9_18 C 0.2501(4) 0.6491(4) 0.2230(3) 0.224(5) Uani 1 1 d D U . . .
C10_18 C 0.2811(4) 0.6486(4) 0.2392(4) 0.242(5) Uani 1 1 d D U . . .
C11_18 C 0.2901(4) 0.6389(5) 0.2727(4) 0.261(5) Uani 1 1 d D U . . .
C12_18 C 0.2612(4) 0.6345(4) 0.2853(4) 0.258(5) Uani 1 1 d D U . . .
C13_18 C 0.2734(4) 0.6128(4) 0.3068(4) 0.262(5) Uani 1 1 d D U . . .
C14_18 C 0.2460(4) 0.5918(4) 0.3140(3) 0.241(5) Uani 1 1 d D U . . .
C15_18 C 0.2143(4) 0.5921(4) 0.3003(3) 0.220(4) Uani 1 1 d D U . . .
C16_18 C 0.1964(3) 0.5612(3) 0.2939(3) 0.212(4) Uani 1 1 d D U . . .
C17_18 C 0.1734(4) 0.5643(4) 0.2626(4) 0.235(5) Uani 1 1 d D U . . .
C18_18 C 0.1698(4) 0.5390(4) 0.2441(4) 0.249(5) Uani 1 1 d D U . . .
C19_18 C 0.1697(5) 0.5414(4) 0.2079(4) 0.249(5) Uani 1 1 d D U . . .
C20_18 C 0.1721(5) 0.5710(4) 0.1963(4) 0.249(5) Uani 1 1 d D U . . .
C21_18 C 0.1869(4) 0.5688(4) 0.1690(4) 0.243(5) Uani 1 1 d D U . . .
C22_18 C 0.2073(4) 0.5963(4) 0.1624(4) 0.236(5) Uani 1 1 d D U . . .
C23_18 C 0.2367(4) 0.5838(3) 0.1483(4) 0.231(5) Uani 1 1 d D U . . .
C24_18 C 0.2664(4) 0.5973(3) 0.1541(3) 0.220(5) Uani 1 1 d D U . . .
C25_18 C 0.2712(4) 0.6256(4) 0.1744(3) 0.227(5) Uani 1 1 d D U . . .
C26_18 C 0.3039(4) 0.6247(4) 0.1924(4) 0.231(5) Uani 1 1 d D U . . .
C27_18 C 0.3099(4) 0.6364(4) 0.2224(4) 0.234(5) Uani 1 1 d D U . . .
C28_18 C 0.3362(4) 0.6191(4) 0.2445(4) 0.247(5) Uani 1 1 d D U . . .
C29_18 C 0.3230(4) 0.6224(4) 0.2765(4) 0.259(5) Uani 1 1 d D U . . .
C30_18 C 0.3313(4) 0.5955(4) 0.2923(4) 0.261(5) Uani 1 1 d D U . . .
C31_18 C 0.3050(4) 0.5956(4) 0.3097(4) 0.260(5) Uani 1 1 d D U . . .
C32_18 C 0.3004(4) 0.5634(4) 0.3202(4) 0.258(5) Uani 1 1 d D U . . .
C33_18 C 0.2636(4) 0.5619(4) 0.3230(3) 0.242(5) Uani 1 1 d D U . . .
C34_18 C 0.2478(4) 0.5347(4) 0.3186(4) 0.241(5) Uani 1 1 d D U . . .
C35_18 C 0.2134(4) 0.5346(4) 0.3038(3) 0.212(4) Uani 1 1 d D U . . .
C36_18 C 0.2088(4) 0.5062(4) 0.2828(4) 0.226(5) Uani 1 1 d D U . . .
C37_18 C 0.1881(3) 0.5092(4) 0.2551(3) 0.222(4) Uani 1 1 d D U . . .
C38_18 C 0.1993(4) 0.4935(4) 0.2252(4) 0.238(5) Uani 1 1 d D U . . .
C39_18 C 0.1856(4) 0.5127(4) 0.1972(4) 0.249(5) Uani 1 1 d D U . . .
C40_18 C 0.2072(4) 0.5115(4) 0.1749(4) 0.242(5) Uani 1 1 d D U . . .
C41_18 C 0.2034(4) 0.5392(4) 0.1593(4) 0.235(5) Uani 1 1 d D U . . .
C42_18 C 0.2346(4) 0.5481(4) 0.1465(3) 0.227(5) Uani 1 1 d D U . . .
C43_18 C 0.2627(4) 0.5323(4) 0.1503(3) 0.230(5) Uani 1 1 d D U . . .
C44_18 C 0.2955(4) 0.5486(4) 0.1541(4) 0.240(5) Uani 1 1 d D U . . .
C45_18 C 0.2977(4) 0.5799(4) 0.1569(4) 0.244(5) Uani 1 1 d D U . . .
C46_18 C 0.3217(4) 0.5979(4) 0.1795(4) 0.243(5) Uani 1 1 d D U . . .
C47_18 C 0.3443(4) 0.5822(4) 0.1987(4) 0.263(5) Uani 1 1 d D U . . .
C48_18 C 0.3518(4) 0.5935(4) 0.2331(4) 0.249(5) Uani 1 1 d D U . . .
C49_18 C 0.3582(4) 0.5637(4) 0.2509(4) 0.266(5) Uani 1 1 d D U . . .
C50_18 C 0.3497(4) 0.5672(4) 0.2812(4) 0.267(5) Uani 1 1 d D U . . .
C51_18 C 0.3392(4) 0.5376(4) 0.2863(4) 0.263(5) Uani 1 1 d D U . . .
C52_18 C 0.3149(4) 0.5373(4) 0.3105(3) 0.256(5) Uani 1 1 d D U . . .
C53_18 C 0.2961(4) 0.5074(4) 0.3042(4) 0.267(5) Uani 1 1 d D U . . .
C54_18 C 0.2645(4) 0.5051(4) 0.3103(4) 0.268(5) Uani 1 1 d D U . . .
C55_18 C 0.2407(4) 0.4891(4) 0.2858(4) 0.262(5) Uani 1 1 d D U . . .
C56_18 C 0.2507(4) 0.4749(5) 0.2597(4) 0.274(5) Uani 1 1 d D U . . .
C57_18 C 0.2291(4) 0.4799(5) 0.2285(4) 0.262(5) Uani 1 1 d D U . . .
C58_18 C 0.2528(4) 0.4780(5) 0.2040(4) 0.266(5) Uani 1 1 d D U . . .
C59_18 C 0.2398(4) 0.4932(4) 0.1776(4) 0.249(5) Uani 1 1 d D U . . .
C60_18 C 0.2683(4) 0.5020(4) 0.1670(4) 0.245(5) Uani 1 1 d D U . . .
C61_18 C 0.3039(4) 0.5009(4) 0.1821(4) 0.236(5) Uani 1 1 d D U . . .
C62_18 C 0.3214(4) 0.5300(4) 0.1753(4) 0.248(5) Uani 1 1 d D U . . .
C63_18 C 0.3438(4) 0.5462(4) 0.1958(4) 0.266(5) Uani 1 1 d D U . . .
C64_18 C 0.3535(4) 0.5354(4) 0.2293(4) 0.268(6) Uani 1 1 d D U . . .
C65_18 C 0.3394(4) 0.5071(4) 0.2348(4) 0.260(5) Uani 1 1 d D U . . .
C66_18 C 0.3359(4) 0.5094(4) 0.2667(4) 0.266(5) Uani 1 1 d D U . . .
C67_18 C 0.3082(4) 0.4901(4) 0.2757(4) 0.259(5) Uani 1 1 d D U . . .
C68_18 C 0.2871(4) 0.4739(5) 0.2553(4) 0.279(5) Uani 1 1 d D U . . .
C69_18 C 0.2870(4) 0.4751(4) 0.2194(4) 0.266(5) Uani 1 1 d D U . . .
C70_18 C 0.3151(4) 0.4888(4) 0.2112(4) 0.255(5) Uani 1 1 d D U . . .
S1 S 0.47226(13) 0.52737(14) 0.21396(13) 0.1807(17) Uani 1 1 d D . . . .
O2 O 0.4589(3) 0.5489(4) 0.2358(3) 0.221(6) Uani 1 1 d D . . . .
O3 O 0.4891(3) 0.4968(3) 0.2187(6) 0.319(13) Uani 1 1 d D . . . .
O4 O 0.4916(5) 0.5419(6) 0.1903(6) 0.379(16) Uani 1 1 d D . . . .
C5 C 0.4394(3) 0.5127(4) 0.1880(4) 0.227(11) Uani 1 1 d D . . . .
F6 F 0.4649(2) 0.49618(18) 0.17147(19) 0.148(2) Uani 1 1 d D . . . .
F7 F 0.4194(3) 0.5375(3) 0.1731(3) 0.251(6) Uani 1 1 d D . . . .
F8 F 0.4196(3) 0.4925(3) 0.2071(4) 0.272(7) Uani 1 1 d D . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
La01 O56_3 2.445(7) . ?
La01 O73_1 2.469(6) . ?
La01 O73_4 2.473(8) . ?
La01 N63_4 2.582(4) . ?
La01 N46_3 2.588(5) . ?
La01 N63_1 2.637(4) . ?
La01 N66_1 2.700(4) . ?
La01 N66_4 2.744(4) . ?
La01 N49_3 2.762(4) . ?
La02 O56_2 2.458(6) . ?
La02 O39_3 2.480(7) . ?
La02 O39_1 2.504(7) . ?
La02 N46_2 2.563(5) . ?
La02 N29_3 2.585(4) . ?
La02 N29_1 2.596(4) . ?
La02 N32_3 2.703(5) . ?
La02 N49_2 2.716(5) . ?
La02 N32_1 2.721(5) . ?
La03 O39_2 2.444(8) . ?
La03 O56_1 2.474(8) . ?
La03 O39_4 2.514(6) . ?
La03 N46_1 2.568(5) . ?
La03 N29_2 2.604(5) . ?
La03 N29_4 2.631(4) . ?
La03 N49_1 2.736(6) . ?
La03 N32_4 2.742(4) . ?
La03 N32_2 2.744(4) . ?
La04 O56_4 2.481(10) . ?
La04 O73_2 2.490(9) . ?
La04 O73_3 2.491(9) . ?
La04 N46_4 2.571(5) . ?
La04 N63_2 2.589(5) . ?
La04 N63_3 2.610(6) . ?
La04 N49_4 2.697(6) . ?
La04 N66_3 2.711(7) . ?
La04 N66_2 2.713(7) . ?
C1_1 C2_1 1.524(13) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1AB_1 0.9600 . ?
C1_1 H1AC_1 0.9600 . ?
C2_1 C4_1 1.614(15) . ?
C2_1 C3_1 1.624(14) . ?
C2_1 C5_1 1.625(13) . ?
C3_1 C9_1 1.488(11) . ?
C3_1 C21_1 1.533(11) . ?
C3_1 C6_1 1.535(13) . ?
C4_1 C22_1 1.499(11) . ?
C4_1 C15_1 1.499(11) . ?
C4_1 C7_1 1.562(14) . ?
C5_1 C10_1 1.512(10) . ?
C5_1 C8_1 1.545(13) . ?
C5_1 C16_1 1.548(10) . ?
C6_1 H6A_1 0.9600 . ?
C6_1 H6AB_1 0.9600 . ?
C6_1 H6AC_1 0.9600 . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7AB_1 0.9600 . ?
C7_1 H7AC_1 0.9600 . ?
C8_1 H8A_1 0.9600 . ?
C8_1 H8AB_1 0.9600 . ?
C8_1 H8AC_1 0.9600 . ?
C9_1 C10_1 1.3900 . ?
C9_1 C14_1 1.3900 . ?
C10_1 C11_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C11_1 H11_1 0.9300 . ?
C12_1 N27_1 1.332(6) . ?
C12_1 C13_1 1.3900 . ?
C13_1 C14_1 1.3900 . ?
C13_1 H13_1 0.9300 . ?
C14_1 H14_1 0.9300 . ?
C15_1 C16_1 1.3900 . ?
C15_1 C20_1 1.3900 . ?
C16_1 C17_1 1.3900 . ?
C17_1 C18_1 1.3900 . ?
C17_1 H17_1 0.9300 . ?
C18_1 N61_1 1.352(5) . ?
C18_1 C19_1 1.3900 . ?
C19_1 C20_1 1.3900 . ?
C19_1 H19_1 0.9300 . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.3900 . ?
C21_1 C26_1 1.3900 . ?
C22_1 C23_1 1.3900 . ?
C23_1 C24_1 1.3900 . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.3900 . ?
C24_1 H24_1 0.9300 . ?
C25_1 N44_1 1.320(6) . ?
C25_1 C26_1 1.3900 . ?
C26_1 H26_1 0.9300 . ?
N27_1 C31_1 1.4200 . ?
N27_1 N28_1 1.4200 . ?
N28_1 N29_1 1.4200 . ?
N29_1 C30_1 1.4200 . ?
C30_1 C33_1 1.370(7) . ?
C30_1 C31_1 1.4200 . ?
C31_1 H31_1 0.9300 . ?
N32_1 C33_1 1.3900 . ?
N32_1 C37_1 1.3900 . ?
C33_1 C34_1 1.3900 . ?
C34_1 C35_1 1.3900 . ?
C34_1 H34_1 0.9300 . ?
C35_1 C36_1 1.3900 . ?
C35_1 H35_1 0.9300 . ?
C36_1 C37_1 1.3900 . ?
C36_1 H36_1 0.9300 . ?
C37_1 C38_1 1.436(12) . ?
C38_1 O39_1 1.232(13) . ?
C38_1 N40_1 1.391(16) . ?
N40_1 C41_1 1.548(18) . ?
N40_1 H40_1 0.8600 . ?
C41_1 C42_1 1.449(18) . ?
C41_1 C43_1 1.506(19) . ?
C41_1 H41_1 0.9800 . ?
C42_1 H42A_1 0.9600 . ?
C42_1 H42B_1 0.9600 . ?
C42_1 H42C_1 0.9600 . ?
N44_1 N45_1 1.4200 . ?
N44_1 C48_1 1.4200 . ?
N45_1 N46_1 1.4200 . ?
N46_1 C47_1 1.4200 . ?
C47_1 C50_1 1.388(6) . ?
C47_1 C48_1 1.4200 . ?
C48_1 H48_1 0.9300 . ?
N49_1 C50_1 1.3900 . ?
N49_1 C54_1 1.3900 . ?
C50_1 C51_1 1.3900 . ?
C51_1 C52_1 1.3900 . ?
C51_1 H51_1 0.9300 . ?
C52_1 C53_1 1.3900 . ?
C52_1 H52_1 0.9300 . ?
C53_1 C54_1 1.3900 . ?
C53_1 H53_1 0.9300 . ?
C54_1 C55_1 1.458(16) . ?
C43_1 H43A_1 0.9600 . ?
C43_1 H43B_1 0.9600 . ?
C43_1 H43C_1 0.9600 . ?
C55_1 O56_1 1.256(16) . ?
C55_1 N57_1 1.332(15) . ?
N57_1 C58_1 1.43(2) . ?
N57_1 H57_1 0.8600 . ?
C58_1 C60_1 1.578(18) . ?
C58_1 C59_1 1.611(19) . ?
C58_1 H58_1 0.9800 . ?
C59_1 H59A_1 0.9600 . ?
C59_1 H59B_1 0.9600 . ?
C59_1 H59C_1 0.9600 . ?
N61_1 N62_1 1.4200 . ?
N61_1 C65_1 1.4200 . ?
N62_1 N63_1 1.4200 . ?
N63_1 C64_1 1.4200 . ?
C64_1 C67_1 1.376(5) . ?
C64_1 C65_1 1.4200 . ?
C65_1 H65_1 0.9300 . ?
N66_1 C67_1 1.3900 . ?
N66_1 C71_1 1.3900 . ?
C67_1 C68_1 1.3900 . ?
C68_1 C69_1 1.3900 . ?
C68_1 H68_1 0.9300 . ?
C69_1 C70_1 1.3900 . ?
C69_1 H69_1 0.9300 . ?
C70_1 C71_1 1.3900 . ?
C70_1 H70_1 0.9300 . ?
C71_1 C72_1 1.461(11) . ?
C60_1 H60A_1 0.9600 . ?
C60_1 H60B_1 0.9600 . ?
C60_1 H60C_1 0.9600 . ?
C72_1 O73_1 1.239(11) . ?
C72_1 N74_1 1.321(11) . ?
N74_1 C75_1 1.443(12) . ?
N74_1 H74_1 0.8600 . ?
C75_1 C77_1 1.554(16) . ?
C75_1 C76_1 1.621(16) . ?
C75_1 H75_1 0.9800 . ?
C76_1 H76A_1 0.9600 . ?
C76_1 H76B_1 0.9600 . ?
C76_1 H76C_1 0.9600 . ?
C77_1 H77A_1 0.9600 . ?
C77_1 H77B_1 0.9600 . ?
C77_1 H77C_1 0.9600 . ?
C1_2 C2_2 1.585(15) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1AB_2 0.9600 . ?
C1_2 H1AC_2 0.9600 . ?
C2_2 C4_2 1.567(17) . ?
C2_2 C5_2 1.606(15) . ?
C2_2 C3_2 1.634(15) . ?
C3_2 C9_2 1.491(12) . ?
C3_2 C6_2 1.515(14) . ?
C3_2 C21_2 1.518(13) . ?
C4_2 C15_2 1.472(11) . ?
C4_2 C22_2 1.505(11) . ?
C4_2 C7_2 1.628(16) . ?
C5_2 C16_2 1.448(12) . ?
C5_2 C10_2 1.546(11) . ?
C5_2 C8_2 1.561(15) . ?
C6_2 H6A_2 0.9600 . ?
C6_2 H6AB_2 0.9600 . ?
C6_2 H6AC_2 0.9600 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7AB_2 0.9600 . ?
C7_2 H7AC_2 0.9600 . ?
C8_2 H8A_2 0.9600 . ?
C8_2 H8AB_2 0.9600 . ?
C8_2 H8AC_2 0.9600 . ?
C9_2 C10_2 1.3900 . ?
C9_2 C14_2 1.3900 . ?
C10_2 C11_2 1.3900 . ?
C11_2 C12_2 1.3900 . ?
C11_2 H11_2 0.9300 . ?
C12_2 N27_2 1.344(7) . ?
C12_2 C13_2 1.3900 . ?
C13_2 C14_2 1.3900 . ?
C13_2 H13_2 0.9300 . ?
C14_2 H14_2 0.9300 . ?
C15_2 C16_2 1.3900 . ?
C15_2 C20_2 1.3900 . ?
C16_2 C17_2 1.3900 . ?
C17_2 C18_2 1.3900 . ?
C17_2 H17_2 0.9300 . ?
C18_2 N61_2 1.362(7) . ?
C18_2 C19_2 1.3900 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9300 . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.3900 . ?
C21_2 C26_2 1.3900 . ?
C22_2 C23_2 1.3900 . ?
C23_2 C24_2 1.3900 . ?
C23_2 H23_2 0.9300 . ?
C24_2 C25_2 1.3900 . ?
C24_2 H24_2 0.9300 . ?
C25_2 N44_2 1.357(6) . ?
C25_2 C26_2 1.3900 . ?
C26_2 H26_2 0.9300 . ?
N27_2 N28_2 1.4200 . ?
N27_2 C31_2 1.4200 . ?
N28_2 N29_2 1.4200 . ?
N29_2 C30_2 1.4200 . ?
C30_2 C33_2 1.411(7) . ?
C30_2 C31_2 1.4200 . ?
C31_2 H31_2 0.9300 . ?
N32_2 C33_2 1.3900 . ?
N32_2 C37_2 1.3900 . ?
C33_2 C34_2 1.3900 . ?
C34_2 C35_2 1.3900 . ?
C34_2 H34_2 0.9300 . ?
C35_2 C36_2 1.3900 . ?
C35_2 H35_2 0.9300 . ?
C36_2 C37_2 1.3900 . ?
C36_2 H36_2 0.9300 . ?
C37_2 C38_2 1.443(12) . ?
C38_2 O39_2 1.275(13) . ?
C38_2 N40_2 1.324(15) . ?
N40_2 C41_2 1.512(16) . ?
N40_2 H40_2 0.8600 . ?
C41_2 C43_2 1.438(15) . ?
C41_2 C42_2 1.454(15) . ?
C41_2 H41_2 0.9800 . ?
C42_2 H42A_2 0.9600 . ?
C42_2 H42B_2 0.9600 . ?
C42_2 H42C_2 0.9600 . ?
C43_2 H43A_2 0.9600 . ?
C43_2 H43B_2 0.9600 . ?
C43_2 H43C_2 0.9600 . ?
N44_2 C48_2 1.4200 . ?
N44_2 N45_2 1.4200 . ?
N45_2 N46_2 1.4200 . ?
N46_2 C47_2 1.4200 . ?
C47_2 C50_2 1.370(6) . ?
C47_2 C48_2 1.4200 . ?
C48_2 H48_2 0.9300 . ?
N49_2 C50_2 1.3900 . ?
N49_2 C54_2 1.3900 . ?
C50_2 C51_2 1.3900 . ?
C51_2 C52_2 1.3900 . ?
C51_2 H51_2 0.9300 . ?
C52_2 C53_2 1.3900 . ?
C52_2 H52_2 0.9300 . ?
C53_2 C54_2 1.3900 . ?
C53_2 H53_2 0.9300 . ?
C54_2 C55_2 1.476(12) . ?
C55_2 O56_2 1.257(11) . ?
C55_2 N57_2 1.276(12) . ?
N57_2 C58_2 1.455(16) . ?
N57_2 H57_2 0.8600 . ?
C58_2 C59_2 1.500(18) . ?
C58_2 C60_2 1.511(17) . ?
C59_2 H59A_2 0.9600 . ?
C59_2 H59B_2 0.9600 . ?
C59_2 H59C_2 0.9600 . ?
N61_2 C65_2 1.4200 . ?
N61_2 N62_2 1.4200 . ?
N62_2 N63_2 1.4200 . ?
N63_2 C64_2 1.4200 . ?
C64_2 C67_2 1.369(8) . ?
C64_2 C65_2 1.4200 . ?
C65_2 H65_2 0.9300 . ?
N66_2 C67_2 1.3900 . ?
N66_2 C71_2 1.3900 . ?
C67_2 C68_2 1.3900 . ?
C68_2 C69_2 1.3900 . ?
C68_2 H68_2 0.9300 . ?
C69_2 C70_2 1.3900 . ?
C69_2 H69_2 0.9300 . ?
C70_2 C71_2 1.3900 . ?
C70_2 H70_2 0.9300 . ?
C71_2 C72_2 1.477(15) . ?
C60_2 H60A_2 0.9600 . ?
C60_2 H60B_2 0.9600 . ?
C60_2 H60C_2 0.9600 . ?
C72_2 O73_2 1.242(17) . ?
C72_2 N74_2 1.262(16) . ?
N74_2 C75_2 1.572(19) . ?
N74_2 H74_2 0.8600 . ?
C75_2 C76_2 1.580(18) . ?
C75_2 C77_2 1.615(18) . ?
C75_2 H75_2 0.9800 . ?
C76_2 H76A_2 0.9600 . ?
C76_2 H76B_2 0.9600 . ?
C76_2 H76C_2 0.9600 . ?
C77_2 H77A_2 0.9600 . ?
C77_2 H77B_2 0.9600 . ?
C77_2 H77C_2 0.9600 . ?
C1_3 C2_3 1.526(15) . ?
C1_3 H1A_3 0.9600 . ?
C1_3 H1AB_3 0.9600 . ?
C1_3 H1AC_3 0.9600 . ?
C2_3 C3_3 1.578(17) . ?
C2_3 C4_3 1.585(16) . ?
C2_3 C5_3 1.599(16) . ?
C3_3 C21_3 1.513(12) . ?
C3_3 C9_3 1.521(10) . ?
C3_3 C6_3 1.596(17) . ?
C4_3 C15_3 1.506(14) . ?
C4_3 C22_3 1.506(13) . ?
C4_3 C7_3 1.580(14) . ?
C5_3 C10_3 1.518(11) . ?
C5_3 C16_3 1.524(13) . ?
C5_3 C8_3 1.525(15) . ?
C6_3 H6A_3 0.9600 . ?
C6_3 H6AB_3 0.9600 . ?
C6_3 H6AC_3 0.9600 . ?
C7_3 H7A_3 0.9600 . ?
C7_3 H7AB_3 0.9600 . ?
C7_3 H7AC_3 0.9600 . ?
C8_3 H8A_3 0.9600 . ?
C8_3 H8AB_3 0.9600 . ?
C8_3 H8AC_3 0.9600 . ?
C9_3 C10_3 1.3900 . ?
C9_3 C14_3 1.3900 . ?
C10_3 C11_3 1.3900 . ?
C11_3 C12_3 1.3900 . ?
C11_3 H11_3 0.9300 . ?
C12_3 N27_3 1.330(6) . ?
C12_3 C13_3 1.3900 . ?
C13_3 C14_3 1.3900 . ?
C13_3 H13_3 0.9300 . ?
C14_3 H14_3 0.9300 . ?
C15_3 C16_3 1.3900 . ?
C15_3 C20_3 1.3900 . ?
C16_3 C17_3 1.3900 . ?
C17_3 C18_3 1.3900 . ?
C17_3 H17_3 0.9300 . ?
C18_3 N61_3 1.354(8) . ?
C18_3 C19_3 1.3900 . ?
C19_3 C20_3 1.3900 . ?
C19_3 H19_3 0.9300 . ?
C20_3 H20_3 0.9300 . ?
C21_3 C22_3 1.3900 . ?
C21_3 C26_3 1.3900 . ?
C22_3 C23_3 1.3900 . ?
C23_3 C24_3 1.3900 . ?
C23_3 H23_3 0.9300 . ?
C24_3 N44_3 1.335(6) . ?
C24_3 C25_3 1.3900 . ?
C25_3 C26_3 1.3900 . ?
C25_3 H25_3 0.9300 . ?
C26_3 H26_3 0.9300 . ?
N27_3 C31_3 1.4200 . ?
N27_3 N28_3 1.4200 . ?
N28_3 N29_3 1.4200 . ?
N29_3 C30_3 1.4200 . ?
C30_3 C33_3 1.384(6) . ?
C30_3 C31_3 1.4200 . ?
C31_3 H31_3 0.9300 . ?
N32_3 C33_3 1.3900 . ?
N32_3 C37_3 1.3900 . ?
C33_3 C34_3 1.3900 . ?
C34_3 C35_3 1.3900 . ?
C34_3 H34_3 0.9300 . ?
C35_3 C36_3 1.3900 . ?
C35_3 H35_3 0.9300 . ?
C36_3 C37_3 1.3900 . ?
C36_3 H36_3 0.9300 . ?
C37_3 C38_3 1.530(12) . ?
C38_3 O39_3 1.208(12) . ?
C38_3 N40_3 1.300(13) . ?
N40_3 C41_3 1.413(14) . ?
N40_3 H40_3 0.8600 . ?
C41_3 C43_3 1.523(16) . ?
C41_3 C42_3 1.545(15) . ?
C41_3 H41_3 0.9800 . ?
C42_3 H42A_3 0.9600 . ?
C42_3 H42B_3 0.9600 . ?
C42_3 H42C_3 0.9600 . ?
N44_3 C48_3 1.4200 . ?
N44_3 N45_3 1.4200 . ?
N45_3 N46_3 1.4200 . ?
N46_3 C47_3 1.4200 . ?
C47_3 C50_3 1.374(6) . ?
C47_3 C48_3 1.4200 . ?
C48_3 H48_3 0.9300 . ?
N49_3 C50_3 1.3900 . ?
N49_3 C54_3 1.3900 . ?
C50_3 C51_3 1.3900 . ?
C51_3 C52_3 1.3900 . ?
C51_3 H51_3 0.9300 . ?
C52_3 C53_3 1.3900 . ?
C52_3 H52_3 0.9300 . ?
C53_3 C54_3 1.3900 . ?
C53_3 H53_3 0.9300 . ?
C54_3 C55_3 1.420(11) . ?
C43_3 H43A_3 0.9600 . ?
C43_3 H43B_3 0.9600 . ?
C43_3 H43C_3 0.9600 . ?
C55_3 O56_3 1.284(11) . ?
C55_3 N57_3 1.337(12) . ?
N57_3 C58_3 1.494(16) . ?
N57_3 H57_3 0.8600 . ?
C58_3 C60_3 1.449(17) . ?
C58_3 C59_3 1.487(18) . ?
C58_3 H58_3 0.9800 . ?
C59_3 H59A_3 0.9600 . ?
C59_3 H59B_3 0.9600 . ?
C59_3 H59C_3 0.9600 . ?
N61_3 C65_3 1.4200 . ?
N61_3 N62_3 1.4200 . ?
N62_3 N63_3 1.4200 . ?
N63_3 C64_3 1.4200 . ?
C64_3 C67_3 1.390(9) . ?
C64_3 C65_3 1.4200 . ?
C65_3 H65_3 0.9300 . ?
N66_3 C67_3 1.3900 . ?
N66_3 C71_3 1.3900 . ?
C67_3 C68_3 1.3900 . ?
C68_3 C69_3 1.3900 . ?
C68_3 H68_3 0.9300 . ?
C69_3 C70_3 1.3900 . ?
C69_3 H69_3 0.9300 . ?
C70_3 C71_3 1.3900 . ?
C70_3 H70_3 0.9300 . ?
C71_3 C72_3 1.411(19) . ?
C60_3 H60A_3 0.9600 . ?
C60_3 H60B_3 0.9600 . ?
C60_3 H60C_3 0.9600 . ?
C72_3 O73_3 1.289(18) . ?
C72_3 N74_3 1.357(18) . ?
N74_3 C75_3 1.49(2) . ?
N74_3 H74_3 0.8600 . ?
C75_3 C77_3 1.532(19) . ?
C75_3 C76_3 1.549(18) . ?
C75_3 H75_3 0.9800 . ?
C76_3 H76A_3 0.9600 . ?
C76_3 H76B_3 0.9600 . ?
C76_3 H76C_3 0.9600 . ?
C77_3 H77A_3 0.9600 . ?
C77_3 H77B_3 0.9600 . ?
C77_3 H77C_3 0.9600 . ?
C1_4 C2_4 1.508(15) . ?
C1_4 H1A_4 0.9600 . ?
C1_4 H1AB_4 0.9600 . ?
C1_4 H1AC_4 0.9600 . ?
C2_4 C3_4 1.474(15) . ?
C2_4 C4_4 1.633(14) . ?
C2_4 C5_4 1.665(12) . ?
C3_4 C21_4 1.481(13) . ?
C3_4 C9_4 1.554(11) . ?
C3_4 C6_4 1.589(15) . ?
C4_4 C22_4 1.502(11) . ?
C4_4 C15_4 1.516(10) . ?
C4_4 C7_4 1.562(13) . ?
C5_4 C10_4 1.511(10) . ?
C5_4 C16_4 1.517(10) . ?
C5_4 C8_4 1.528(14) . ?
C6_4 H6A_4 0.9600 . ?
C6_4 H6AB_4 0.9600 . ?
C6_4 H6AC_4 0.9600 . ?
C7_4 H7A_4 0.9600 . ?
C7_4 H7AB_4 0.9600 . ?
C7_4 H7AC_4 0.9600 . ?
C8_4 H8A_4 0.9600 . ?
C8_4 H8AB_4 0.9600 . ?
C8_4 H8AC_4 0.9600 . ?
C9_4 C10_4 1.3900 . ?
C9_4 C14_4 1.3900 . ?
C10_4 C11_4 1.3900 . ?
C11_4 C12_4 1.3900 . ?
C11_4 H11_4 0.9300 . ?
C12_4 N27_4 1.353(5) . ?
C12_4 C13_4 1.3900 . ?
C13_4 C14_4 1.3900 . ?
C13_4 H13_4 0.9300 . ?
C14_4 H14_4 0.9300 . ?
C15_4 C16_4 1.3900 . ?
C15_4 C20_4 1.3900 . ?
C16_4 C17_4 1.3900 . ?
C17_4 C18_4 1.3900 . ?
C17_4 H17_4 0.9300 . ?
C18_4 N61_4 1.335(5) . ?
C18_4 C19_4 1.3900 . ?
C19_4 C20_4 1.3900 . ?
C19_4 H19_4 0.9300 . ?
C20_4 H20_4 0.9300 . ?
C21_4 C22_4 1.3900 . ?
C21_4 C26_4 1.3900 . ?
C22_4 C23_4 1.3900 . ?
C23_4 C24_4 1.3900 . ?
C23_4 H23_4 0.9300 . ?
C24_4 N44_4 1.364(8) . ?
C24_4 C25_4 1.3900 . ?
C25_4 C26_4 1.3900 . ?
C25_4 H25_4 0.9300 . ?
C26_4 H26_4 0.9300 . ?
N27_4 N28_4 1.4200 . ?
N27_4 C31_4 1.4200 . ?
N28_4 N29_4 1.4200 . ?
N29_4 C30_4 1.4200 . ?
C30_4 C33_4 1.377(5) . ?
C30_4 C31_4 1.4200 . ?
C31_4 H31_4 0.9300 . ?
N32_4 C33_4 1.3900 . ?
N32_4 C37_4 1.3900 . ?
C33_4 C34_4 1.3900 . ?
C34_4 C35_4 1.3900 . ?
C34_4 H34_4 0.9300 . ?
C35_4 C36_4 1.3900 . ?
C35_4 H35_4 0.9300 . ?
C36_4 C37_4 1.3900 . ?
C36_4 H36_4 0.9300 . ?
C37_4 C38_4 1.476(11) . ?
C38_4 O39_4 1.234(11) . ?
C38_4 N40_4 1.304(12) . ?
N40_4 C41_4 1.470(14) . ?
N40_4 H40_4 0.8600 . ?
C41_4 C42_4 1.457(18) . ?
C41_4 C43_4 1.490(16) . ?
C41_4 H41_4 0.9800 . ?
C42_4 H42A_4 0.9600 . ?
C42_4 H42B_4 0.9600 . ?
C42_4 H42C_4 0.9600 . ?
C43_4 H43A_4 0.9600 . ?
C43_4 H43B_4 0.9600 . ?
C43_4 H43C_4 0.9600 . ?
N44_4 C48_4 1.4200 . ?
N44_4 N45_4 1.4200 . ?
N45_4 N46_4 1.4200 . ?
N46_4 C47_4 1.4200 . ?
C47_4 C50_4 1.362(9) . ?
C47_4 C48_4 1.4200 . ?
C48_4 H48_4 0.9300 . ?
N49_4 C50_4 1.3900 . ?
N49_4 C54_4 1.3900 . ?
C50_4 C51_4 1.3900 . ?
C51_4 C52_4 1.3900 . ?
C51_4 H51_4 0.9300 . ?
C52_4 C53_4 1.3900 . ?
C52_4 H52_4 0.9300 . ?
C53_4 C54_4 1.3900 . ?
C53_4 H53_4 0.9300 . ?
C54_4 C55_4 1.442(15) . ?
C55_4 O56_4 1.248(17) . ?
C55_4 N57_4 1.314(18) . ?
N57_4 C58_4 1.47(2) . ?
N57_4 H57_4 0.8600 . ?
C58_4 C60_4 1.453(17) . ?
C58_4 C59_4 1.463(17) . ?
C58_4 H58_4 0.9800 . ?
C59_4 H59A_4 0.9600 . ?
C59_4 H59B_4 0.9600 . ?
C59_4 H59C_4 0.9600 . ?
C60_4 H60A_4 0.9600 . ?
C60_4 H60B_4 0.9600 . ?
C60_4 H60C_4 0.9600 . ?
N61_4 C65_4 1.4200 . ?
N61_4 N62_4 1.4200 . ?
N62_4 N63_4 1.4200 . ?
N63_4 C64_4 1.4200 . ?
C64_4 C67_4 1.376(6) . ?
C64_4 C65_4 1.4200 . ?
C65_4 H65_4 0.9300 . ?
N66_4 C67_4 1.3900 . ?
N66_4 C71_4 1.3900 . ?
C67_4 C68_4 1.3900 . ?
C68_4 C69_4 1.3900 . ?
C68_4 H68_4 0.9300 . ?
C69_4 C70_4 1.3900 . ?
C69_4 H69_4 0.9300 . ?
C70_4 C71_4 1.3900 . ?
C70_4 H70_4 0.9300 . ?
C71_4 C72_4 1.466(13) . ?
C72_4 O73_4 1.230(14) . ?
C72_4 N74_4 1.352(15) . ?
N74_4 C75_4 1.506(16) . ?
N74_4 H74_4 0.8600 . ?
C75_4 C76_4 1.625(18) . ?
C75_4 C77_4 1.638(17) . ?
C75_4 H75_4 0.9800 . ?
C76_4 H76A_4 0.9600 . ?
C76_4 H76B_4 0.9600 . ?
C76_4 H76C_4 0.9600 . ?
C77_4 H77A_4 0.9600 . ?
C77_4 H77B_4 0.9600 . ?
C77_4 H77C_4 0.9600 . ?
S1_5 O2_5 1.417(6) . ?
S1_5 O3_5 1.430(6) . ?
S1_5 O4_5 1.435(6) . ?
S1_5 C5_5 1.749(9) . ?
C5_5 F8_5 1.361(10) . ?
C5_5 F6_5 1.374(10) . ?
C5_5 F7_5 1.385(10) . ?
S1_6 O4_6 1.418(6) . ?
S1_6 O2_6 1.419(7) . ?
S1_6 O3_6 1.457(7) . ?
S1_6 C5_6 1.759(9) . ?
C5_6 F8_6 1.367(10) . ?
C5_6 F6_6 1.372(9) . ?
C5_6 F7_6 1.372(10) . ?
S1_7 O4_7 1.422(6) . ?
S1_7 O3_7 1.430(8) . ?
S1_7 O2_7 1.436(8) . ?
S1_7 C5_7 1.697(10) . ?
C5_7 F8_7 1.366(11) . ?
C5_7 F7_7 1.381(11) . ?
C5_7 F6_7 1.398(10) . ?
S1_8 O5_8 1.413(8) . ?
S1_8 O4_8 1.413(7) . ?
S1_8 O3_8 1.448(7) . ?
S1_8 C6_8 1.694(9) . ?
C6_8 F8_8 1.353(9) . ?
C6_8 F9_8 1.366(9) . ?
C6_8 F7_8 1.408(9) . ?
S1_9 O2_9 1.420(11) . ?
S1_9 O4_9 1.441(11) . ?
S1_9 O3_9 1.461(9) . ?
S1_9 C5_9 1.674(12) . ?
C5_9 F7_9 1.344(12) . ?
C5_9 F8_9 1.389(12) . ?
C5_9 F6_9 1.392(12) . ?
S1_10 O3_10 1.413(7) . ?
S1_10 O2_10 1.425(8) . ?
S1_10 O4_10 1.455(8) . ?
S1_10 C5_10 1.664(10) . ?
C5_10 F8_10 1.357(10) . ?
C5_10 F7_10 1.389(11) . ?
C5_10 F6_10 1.398(11) . ?
S1_11 O2_11 1.401(9) . ?
S1_11 O3_11 1.401(9) . ?
S1_11 O4_11 1.434(9) . ?
S1_11 C5_11 1.716(12) . ?
C5_11 F6_11 1.332(12) . ?
C5_11 F8_11 1.356(12) . ?
C5_11 F7_11 1.366(12) . ?
S1_13 O2_13 1.403(7) . ?
S1_13 O3_13 1.408(9) . ?
S1_13 O4_13 1.580(11) . ?
S1_13 C6_13 1.634(12) . ?
C6_13 F8_13 1.360(11) . ?
C6_13 F9_13 1.376(12) . ?
C6_13 F7_13 1.395(12) . ?
S1_16 O2_16 1.392(9) . ?
S1_16 O3_16 1.401(11) . ?
S1_16 O4_16 1.498(11) . ?
S1_16 C5_16 1.714(14) . ?
C5_16 F6_16 1.365(13) . ?
C5_16 F8_16 1.375(13) . ?
C5_16 F7_16 1.388(14) . ?
S1_17 O2_17 1.372(8) . ?
S1_17 O4_17 1.414(11) . ?
S1_17 O3_17 1.504(11) . ?
S1_17 C5_17 1.708(13) . ?
C5_17 F6_17 1.376(13) . ?
C5_17 F8_17 1.377(13) . ?
C5_17 F7_17 1.386(13) . ?
C1_18 C2_18 1.359(13) . ?
C1_18 C6_18 1.473(14) . ?
C1_18 C9_18 1.484(13) . ?
C2_18 C3_18 1.330(13) . ?
C2_18 C12_18 1.511(16) . ?
C3_18 C4_18 1.483(14) . ?
C3_18 C15_18 1.491(13) . ?
C4_18 C5_18 1.348(13) . ?
C4_18 C17_18 1.504(13) . ?
C5_18 C6_18 1.358(13) . ?
C5_18 C20_18 1.502(16) . ?
C6_18 C7_18 1.462(13) . ?
C7_18 C22_18 1.353(13) . ?
C7_18 C8_18 1.493(12) . ?
C8_18 C25_18 1.348(13) . ?
C8_18 C9_18 1.505(12) . ?
C9_18 C10_18 1.352(13) . ?
C10_18 C11_18 1.442(13) . ?
C10_18 C27_18 1.508(13) . ?
C11_18 C12_18 1.343(13) . ?
C11_18 C29_18 1.490(14) . ?
C11_18 C13_18 1.96(2) . ?
C12_18 C13_18 1.326(13) . ?
C13_18 C31_18 1.461(14) . ?
C13_18 C14_18 1.472(13) . ?
C14_18 C15_18 1.338(13) . ?
C14_18 C33_18 1.476(12) . ?
C15_18 C16_18 1.500(12) . ?
C16_18 C35_18 1.351(13) . ?
C16_18 C17_18 1.510(12) . ?
C17_18 C18_18 1.307(13) . ?
C18_18 C19_18 1.492(13) . ?
C18_18 C37_18 1.500(13) . ?
C19_18 C20_18 1.342(13) . ?
C19_18 C39_18 1.462(15) . ?
C20_18 C21_18 1.333(13) . ?
C21_18 C22_18 1.462(13) . ?
C21_18 C41_18 1.489(14) . ?
C22_18 C23_18 1.476(13) . ?
C23_18 C24_18 1.325(13) . ?
C23_18 C42_18 1.508(12) . ?
C24_18 C45_18 1.452(12) . ?
C24_18 C25_18 1.460(12) . ?
C25_18 C26_18 1.437(12) . ?
C26_18 C27_18 1.326(13) . ?
C26_18 C46_18 1.471(12) . ?
C27_18 C28_18 1.510(13) . ?
C28_18 C48_18 1.358(13) . ?
C28_18 C29_18 1.483(13) . ?
C29_18 C30_18 1.330(14) . ?
C29_18 C31_18 1.97(2) . ?
C30_18 C31_18 1.349(13) . ?
C30_18 C50_18 1.500(16) . ?
C31_18 C32_18 1.440(13) . ?
C32_18 C52_18 1.329(13) . ?
C32_18 C33_18 1.504(12) . ?
C33_18 C34_18 1.316(13) . ?
C34_18 C35_18 1.453(12) . ?
C34_18 C54_18 1.476(13) . ?
C35_18 C36_18 1.472(12) . ?
C36_18 C37_18 1.343(13) . ?
C36_18 C55_18 1.469(12) . ?
C37_18 C38_18 1.506(12) . ?
C38_18 C57_18 1.326(13) . ?
C38_18 C39_18 1.464(13) . ?
C39_18 C40_18 1.335(13) . ?
C40_18 C41_18 1.335(13) . ?
C40_18 C59_18 1.519(16) . ?
C41_18 C42_18 1.464(13) . ?
C42_18 C43_18 1.312(13) . ?
C43_18 C60_18 1.454(13) . ?
C43_18 C44_18 1.486(12) . ?
C44_18 C45_18 1.327(13) . ?
C44_18 C62_18 1.506(13) . ?
C45_18 C46_18 1.476(12) . ?
C46_18 C47_18 1.316(13) . ?
C47_18 C48_18 1.491(12) . ?
C47_18 C63_18 1.521(13) . ?
C48_18 C49_18 1.459(13) . ?
C49_18 C50_18 1.337(13) . ?
C49_18 C64_18 1.486(14) . ?
C50_18 C51_18 1.343(13) . ?
C51_18 C66_18 1.433(14) . ?
C51_18 C52_18 1.474(13) . ?
C52_18 C53_18 1.478(13) . ?
C53_18 C54_18 1.333(13) . ?
C53_18 C67_18 1.505(13) . ?
C54_18 C55_18 1.475(13) . ?
C55_18 C56_18 1.331(13) . ?
C56_18 C57_18 1.484(13) . ?
C56_18 C68_18 1.505(13) . ?
C57_18 C58_18 1.472(13) . ?
C58_18 C59_18 1.317(13) . ?
C58_18 C69_18 1.458(15) . ?
C58_18 C60_18 1.98(2) . ?
C59_18 C60_18 1.330(13) . ?
C60_18 C61_18 1.503(14) . ?
C61_18 C70_18 1.331(13) . ?
C61_18 C62_18 1.454(13) . ?
C62_18 C63_18 1.350(13) . ?
C63_18 C64_18 1.464(13) . ?
C64_18 C65_18 1.352(13) . ?
C65_18 C66_18 1.338(13) . ?
C65_18 C70_18 1.513(16) . ?
C66_18 C67_18 1.464(13) . ?
C67_18 C68_18 1.317(13) . ?
C68_18 C69_18 1.478(13) . ?
C69_18 C70_18 1.352(13) . ?
S1 O2 1.425(9) . ?
S1 O4 1.449(11) . ?
S1 O3 1.460(10) . ?
S1 C5 1.720(15) . ?
C5 F7 1.417(13) . ?
C5 F8 1.455(13) . ?
C5 F6 1.473(13) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O56_3 La01 O73_1 90.4(2) . . ?
O56_3 La01 O73_4 96.3(3) . . ?
O73_1 La01 O73_4 96.2(3) . . ?
O56_3 La01 N63_4 83.1(2) . . ?
O73_1 La01 N63_4 145.2(2) . . ?
O73_4 La01 N63_4 118.5(2) . . ?
O56_3 La01 N46_3 119.2(2) . . ?
O73_1 La01 N46_3 78.8(2) . . ?
O73_4 La01 N46_3 144.0(2) . . ?
N63_4 La01 N46_3 74.84(19) . . ?
O56_3 La01 N63_1 148.3(2) . . ?
O73_1 La01 N63_1 120.9(2) . . ?
O73_4 La01 N63_1 76.9(2) . . ?
N63_4 La01 N63_1 73.72(17) . . ?
N46_3 La01 N63_1 75.5(2) . . ?
O56_3 La01 N66_1 148.7(2) . . ?
O73_1 La01 N66_1 61.40(19) . . ?
O73_4 La01 N66_1 75.2(2) . . ?
N63_4 La01 N66_1 127.63(18) . . ?
N46_3 La01 N66_1 71.11(18) . . ?
N63_1 La01 N66_1 60.09(16) . . ?
O56_3 La01 N66_4 81.5(2) . . ?
O73_1 La01 N66_4 153.7(2) . . ?
O73_4 La01 N66_4 60.2(2) . . ?
N63_4 La01 N66_4 58.90(17) . . ?
N46_3 La01 N66_4 126.94(18) . . ?
N63_1 La01 N66_4 68.15(19) . . ?
N66_1 La01 N66_4 117.29(17) . . ?
O56_3 La01 N49_3 60.07(19) . . ?
O73_1 La01 N49_3 78.9(2) . . ?
O73_4 La01 N49_3 155.5(2) . . ?
N63_4 La01 N49_3 68.22(16) . . ?
N46_3 La01 N49_3 59.12(17) . . ?
N63_1 La01 N49_3 126.31(18) . . ?
N66_1 La01 N49_3 121.00(17) . . ?
N66_4 La01 N49_3 117.22(16) . . ?
O56_2 La02 O39_3 84.5(2) . . ?
O56_2 La02 O39_1 86.3(2) . . ?
O39_3 La02 O39_1 81.3(3) . . ?
O56_2 La02 N46_2 120.8(2) . . ?
O39_3 La02 N46_2 87.3(2) . . ?
O39_1 La02 N46_2 149.5(2) . . ?
O56_2 La02 N29_3 150.3(2) . . ?
O39_3 La02 N29_3 121.4(2) . . ?
O39_1 La02 N29_3 84.1(2) . . ?
N46_2 La02 N29_3 77.9(2) . . ?
O56_2 La02 N29_1 85.9(2) . . ?
O39_3 La02 N29_1 155.5(2) . . ?
O39_1 La02 N29_1 120.6(2) . . ?
N46_2 La02 N29_1 78.4(2) . . ?
N29_3 La02 N29_1 75.19(19) . . ?
O56_2 La02 N32_3 143.1(2) . . ?
O39_3 La02 N32_3 61.3(2) . . ?
O39_1 La02 N32_3 75.6(2) . . ?
N46_2 La02 N32_3 74.1(2) . . ?
N29_3 La02 N32_3 60.05(17) . . ?
N29_1 La02 N32_3 131.08(19) . . ?
O56_2 La02 N49_2 61.1(2) . . ?
O39_3 La02 N49_2 86.6(2) . . ?
O39_1 La02 N49_2 146.2(2) . . ?
N46_2 La02 N49_2 59.97(19) . . ?
N29_3 La02 N49_2 128.60(19) . . ?
N29_1 La02 N49_2 69.01(17) . . ?
N32_3 La02 N49_2 125.00(19) . . ?
O56_2 La02 N32_1 77.1(2) . . ?
O39_3 La02 N32_1 138.7(2) . . ?
O39_1 La02 N32_1 61.0(2) . . ?
N46_2 La02 N32_1 133.8(2) . . ?
N29_3 La02 N32_1 73.6(2) . . ?
N29_1 La02 N32_1 59.76(19) . . ?
N32_3 La02 N32_1 118.64(19) . . ?
N49_2 La02 N32_1 114.84(18) . . ?
O39_2 La03 O56_1 96.2(3) . . ?
O39_2 La03 O39_4 96.5(3) . . ?
O56_1 La03 O39_4 94.7(3) . . ?
O39_2 La03 N46_1 143.1(2) . . ?
O56_1 La03 N46_1 120.2(3) . . ?
O39_4 La03 N46_1 76.1(2) . . ?
O39_2 La03 N29_2 119.6(2) . . ?
O56_1 La03 N29_2 79.3(3) . . ?
O39_4 La03 N29_2 143.7(2) . . ?
N46_1 La03 N29_2 76.43(19) . . ?
O39_2 La03 N29_4 73.7(3) . . ?
O56_1 La03 N29_4 144.7(2) . . ?
O39_4 La03 N29_4 119.7(2) . . ?
N46_1 La03 N29_4 78.87(19) . . ?
N29_2 La03 N29_4 77.09(19) . . ?
O39_2 La03 N49_1 155.0(3) . . ?
O56_1 La03 N49_1 61.0(3) . . ?
O39_4 La03 N49_1 76.9(2) . . ?
N46_1 La03 N49_1 59.4(2) . . ?
N29_2 La03 N49_1 68.9(2) . . ?
N29_4 La03 N49_1 130.6(2) . . ?
O39_2 La03 N32_4 73.4(2) . . ?
O56_1 La03 N32_4 150.8(3) . . ?
O39_4 La03 N32_4 60.58(19) . . ?
N46_1 La03 N32_4 71.57(19) . . ?
N29_2 La03 N32_4 129.74(18) . . ?
N29_4 La03 N32_4 59.60(16) . . ?
N49_1 La03 N32_4 121.07(18) . . ?
O39_2 La03 N32_2 60.6(2) . . ?
O56_1 La03 N32_2 77.5(2) . . ?
O39_4 La03 N32_2 154.2(2) . . ?
N46_1 La03 N32_2 129.17(19) . . ?
N29_2 La03 N32_2 59.69(19) . . ?
N29_4 La03 N32_2 68.01(17) . . ?
N49_1 La03 N32_2 118.35(19) . . ?
N32_4 La03 N32_2 117.38(17) . . ?
O56_4 La04 O73_2 87.3(3) . . ?
O56_4 La04 O73_3 83.9(3) . . ?
O73_2 La04 O73_3 83.7(3) . . ?
O56_4 La04 N46_4 120.3(3) . . ?
O73_2 La04 N46_4 83.6(3) . . ?
O73_3 La04 N46_4 152.0(3) . . ?
O56_4 La04 N63_2 149.2(3) . . ?
O73_2 La04 N63_2 120.3(3) . . ?
O73_3 La04 N63_2 85.8(3) . . ?
N46_4 La04 N63_2 79.3(2) . . ?
O56_4 La04 N63_3 87.6(3) . . ?
O73_2 La04 N63_3 154.2(3) . . ?
O73_3 La04 N63_3 120.8(3) . . ?
N46_4 La04 N63_3 77.3(2) . . ?
N63_2 La04 N63_3 73.1(2) . . ?
O56_4 La04 N49_4 60.4(3) . . ?
O73_2 La04 N49_4 86.7(3) . . ?
O73_3 La04 N49_4 143.4(3) . . ?
N46_4 La04 N49_4 60.3(3) . . ?
N63_2 La04 N49_4 128.9(2) . . ?
N63_3 La04 N49_4 68.9(2) . . ?
O56_4 La04 N66_3 73.5(3) . . ?
O73_2 La04 N66_3 141.5(3) . . ?
O73_3 La04 N66_3 61.7(3) . . ?
N46_4 La04 N66_3 135.0(2) . . ?
N63_2 La04 N66_3 76.0(3) . . ?
N63_3 La04 N66_3 59.7(2) . . ?
N49_4 La04 N66_3 110.6(3) . . ?
O56_4 La04 N66_2 145.2(3) . . ?
O73_2 La04 N66_2 61.0(3) . . ?
O73_3 La04 N66_2 79.1(3) . . ?
N46_4 La04 N66_2 72.9(3) . . ?
N63_2 La04 N66_2 59.3(2) . . ?
N63_3 La04 N66_2 127.2(2) . . ?
N49_4 La04 N66_2 125.7(2) . . ?
N66_3 La04 N66_2 122.1(3) . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1AB_1 109.5 . . ?
H1A_1 C1_1 H1AB_1 109.5 . . ?
C2_1 C1_1 H1AC_1 109.5 . . ?
H1A_1 C1_1 H1AC_1 109.5 . . ?
H1AB_1 C1_1 H1AC_1 109.5 . . ?
C1_1 C2_1 C4_1 114.5(9) . . ?
C1_1 C2_1 C3_1 112.0(8) . . ?
C4_1 C2_1 C3_1 106.8(7) . . ?
C1_1 C2_1 C5_1 112.0(8) . . ?
C4_1 C2_1 C5_1 105.4(7) . . ?
C3_1 C2_1 C5_1 105.4(7) . . ?
C9_1 C3_1 C21_1 112.4(7) . . ?
C9_1 C3_1 C6_1 111.0(8) . . ?
C21_1 C3_1 C6_1 110.1(7) . . ?
C9_1 C3_1 C2_1 103.7(7) . . ?
C21_1 C3_1 C2_1 102.4(7) . . ?
C6_1 C3_1 C2_1 116.9(8) . . ?
C22_1 C4_1 C15_1 110.5(7) . . ?
C22_1 C4_1 C7_1 112.6(8) . . ?
C15_1 C4_1 C7_1 111.0(8) . . ?
C22_1 C4_1 C2_1 103.5(7) . . ?
C15_1 C4_1 C2_1 105.3(7) . . ?
C7_1 C4_1 C2_1 113.4(8) . . ?
C10_1 C5_1 C8_1 110.8(8) . . ?
C10_1 C5_1 C16_1 114.8(6) . . ?
C8_1 C5_1 C16_1 108.4(7) . . ?
C10_1 C5_1 C2_1 103.3(7) . . ?
C8_1 C5_1 C2_1 116.0(7) . . ?
C16_1 C5_1 C2_1 103.5(7) . . ?
C3_1 C6_1 H6A_1 109.5 . . ?
C3_1 C6_1 H6AB_1 109.5 . . ?
H6A_1 C6_1 H6AB_1 109.5 . . ?
C3_1 C6_1 H6AC_1 109.5 . . ?
H6A_1 C6_1 H6AC_1 109.5 . . ?
H6AB_1 C6_1 H6AC_1 109.5 . . ?
C4_1 C7_1 H7A_1 109.5 . . ?
C4_1 C7_1 H7AB_1 109.5 . . ?
H7A_1 C7_1 H7AB_1 109.5 . . ?
C4_1 C7_1 H7AC_1 109.5 . . ?
H7A_1 C7_1 H7AC_1 109.5 . . ?
H7AB_1 C7_1 H7AC_1 109.5 . . ?
C5_1 C8_1 H8A_1 109.5 . . ?
C5_1 C8_1 H8AB_1 109.5 . . ?
H8A_1 C8_1 H8AB_1 109.5 . . ?
C5_1 C8_1 H8AC_1 109.5 . . ?
H8A_1 C8_1 H8AC_1 109.5 . . ?
H8AB_1 C8_1 H8AC_1 109.5 . . ?
C10_1 C9_1 C14_1 120.0 . . ?
C10_1 C9_1 C3_1 114.2(5) . . ?
C14_1 C9_1 C3_1 125.5(5) . . ?
C9_1 C10_1 C11_1 120.0 . . ?
C9_1 C10_1 C5_1 112.6(5) . . ?
C11_1 C10_1 C5_1 127.4(5) . . ?
C12_1 C11_1 C10_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
N27_1 C12_1 C11_1 119.3(5) . . ?
N27_1 C12_1 C13_1 120.4(5) . . ?
C11_1 C12_1 C13_1 120.0 . . ?
C14_1 C13_1 C12_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C13_1 C14_1 C9_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C9_1 C14_1 H14_1 120.0 . . ?
C16_1 C15_1 C20_1 120.0 . . ?
C16_1 C15_1 C4_1 113.4(6) . . ?
C20_1 C15_1 C4_1 126.6(6) . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C17_1 C16_1 C5_1 127.5(5) . . ?
C15_1 C16_1 C5_1 112.5(5) . . ?
C16_1 C17_1 C18_1 120.0 . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C18_1 C17_1 H17_1 120.0 . . ?
N61_1 C18_1 C17_1 121.2(4) . . ?
N61_1 C18_1 C19_1 118.5(4) . . ?
C17_1 C18_1 C19_1 120.0 . . ?
C18_1 C19_1 C20_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C15_1 120.0 . . ?
C19_1 C20_1 H20_1 120.0 . . ?
C15_1 C20_1 H20_1 120.0 . . ?
C22_1 C21_1 C26_1 120.0 . . ?
C22_1 C21_1 C3_1 112.9(5) . . ?
C26_1 C21_1 C3_1 127.0(5) . . ?
C23_1 C22_1 C21_1 120.0 . . ?
C23_1 C22_1 C4_1 126.0(6) . . ?
C21_1 C22_1 C4_1 113.6(6) . . ?
C22_1 C23_1 C24_1 120.0 . . ?
C22_1 C23_1 H23_1 120.0 . . ?
C24_1 C23_1 H23_1 120.0 . . ?
C25_1 C24_1 C23_1 120.0 . . ?
C25_1 C24_1 H24_1 120.0 . . ?
C23_1 C24_1 H24_1 120.0 . . ?
N44_1 C25_1 C24_1 120.8(5) . . ?
N44_1 C25_1 C26_1 119.2(5) . . ?
C24_1 C25_1 C26_1 120.0 . . ?
C25_1 C26_1 C21_1 120.0 . . ?
C25_1 C26_1 H26_1 120.0 . . ?
C21_1 C26_1 H26_1 120.0 . . ?
C12_1 N27_1 C31_1 133.6(5) . . ?
C12_1 N27_1 N28_1 117.9(5) . . ?
C31_1 N27_1 N28_1 108.0 . . ?
N29_1 N28_1 N27_1 108.0 . . ?
N28_1 N29_1 C30_1 108.0 . . ?
N28_1 N29_1 La02 127.5(3) . . ?
C30_1 N29_1 La02 122.8(3) . . ?
C33_1 C30_1 C31_1 131.7(5) . . ?
C33_1 C30_1 N29_1 120.0(5) . . ?
C31_1 C30_1 N29_1 108.0 . . ?
C30_1 C31_1 N27_1 108.0 . . ?
C30_1 C31_1 H31_1 126.0 . . ?
N27_1 C31_1 H31_1 126.0 . . ?
C33_1 N32_1 C37_1 120.0 . . ?
C33_1 N32_1 La02 122.3(3) . . ?
C37_1 N32_1 La02 117.4(3) . . ?
C30_1 C33_1 N32_1 114.2(5) . . ?
C30_1 C33_1 C34_1 125.8(5) . . ?
N32_1 C33_1 C34_1 120.0 . . ?
C33_1 C34_1 C35_1 120.0 . . ?
C33_1 C34_1 H34_1 120.0 . . ?
C35_1 C34_1 H34_1 120.0 . . ?
C34_1 C35_1 C36_1 120.0 . . ?
C34_1 C35_1 H35_1 120.0 . . ?
C36_1 C35_1 H35_1 120.0 . . ?
C37_1 C36_1 C35_1 120.0 . . ?
C37_1 C36_1 H36_1 120.0 . . ?
C35_1 C36_1 H36_1 120.0 . . ?
C36_1 C37_1 N32_1 120.0 . . ?
C36_1 C37_1 C38_1 128.0(7) . . ?
N32_1 C37_1 C38_1 112.0(7) . . ?
O39_1 C38_1 N40_1 120.9(11) . . ?
O39_1 C38_1 C37_1 123.7(11) . . ?
N40_1 C38_1 C37_1 115.3(11) . . ?
C38_1 O39_1 La02 125.2(7) . . ?
C38_1 N40_1 C41_1 117.3(11) . . ?
C38_1 N40_1 H40_1 121.3 . . ?
C41_1 N40_1 H40_1 121.3 . . ?
C42_1 C41_1 C43_1 108.1(17) . . ?
C42_1 C41_1 N40_1 108.0(14) . . ?
C43_1 C41_1 N40_1 106.9(14) . . ?
C42_1 C41_1 H41_1 111.2 . . ?
C43_1 C41_1 H41_1 111.2 . . ?
N40_1 C41_1 H41_1 111.2 . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C25_1 N44_1 N45_1 118.4(5) . . ?
C25_1 N44_1 C48_1 133.0(5) . . ?
N45_1 N44_1 C48_1 108.0 . . ?
N44_1 N45_1 N46_1 108.0 . . ?
N45_1 N46_1 C47_1 108.0 . . ?
N45_1 N46_1 La03 125.3(3) . . ?
C47_1 N46_1 La03 125.1(3) . . ?
C50_1 C47_1 C48_1 133.8(5) . . ?
C50_1 C47_1 N46_1 118.1(5) . . ?
C48_1 C47_1 N46_1 108.0 . . ?
C47_1 C48_1 N44_1 108.0 . . ?
C47_1 C48_1 H48_1 126.0 . . ?
N44_1 C48_1 H48_1 126.0 . . ?
C50_1 N49_1 C54_1 120.0 . . ?
C50_1 N49_1 La03 122.3(3) . . ?
C54_1 N49_1 La03 117.1(3) . . ?
C47_1 C50_1 N49_1 113.7(6) . . ?
C47_1 C50_1 C51_1 126.3(6) . . ?
N49_1 C50_1 C51_1 120.0 . . ?
C50_1 C51_1 C52_1 120.0 . . ?
C50_1 C51_1 H51_1 120.0 . . ?
C52_1 C51_1 H51_1 120.0 . . ?
C51_1 C52_1 C53_1 120.0 . . ?
C51_1 C52_1 H52_1 120.0 . . ?
C53_1 C52_1 H52_1 120.0 . . ?
C54_1 C53_1 C52_1 120.0 . . ?
C54_1 C53_1 H53_1 120.0 . . ?
C52_1 C53_1 H53_1 120.0 . . ?
C53_1 C54_1 N49_1 120.0 . . ?
C53_1 C54_1 C55_1 126.6(7) . . ?
N49_1 C54_1 C55_1 113.2(7) . . ?
C41_1 C43_1 H43A_1 109.5 . . ?
C41_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C41_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
O56_1 C55_1 N57_1 117.2(14) . . ?
O56_1 C55_1 C54_1 120.4(10) . . ?
N57_1 C55_1 C54_1 122.0(12) . . ?
C55_1 O56_1 La03 128.0(8) . . ?
C55_1 N57_1 C58_1 123.4(12) . . ?
C55_1 N57_1 H57_1 118.3 . . ?
C58_1 N57_1 H57_1 118.3 . . ?
N57_1 C58_1 C60_1 102.7(13) . . ?
N57_1 C58_1 C59_1 109.4(16) . . ?
C60_1 C58_1 C59_1 112.3(13) . . ?
N57_1 C58_1 H58_1 110.8 . . ?
C60_1 C58_1 H58_1 110.8 . . ?
C59_1 C58_1 H58_1 110.8 . . ?
C58_1 C59_1 H59A_1 109.5 . . ?
C58_1 C59_1 H59B_1 109.5 . . ?
H59A_1 C59_1 H59B_1 109.5 . . ?
C58_1 C59_1 H59C_1 109.5 . . ?
H59A_1 C59_1 H59C_1 109.5 . . ?
H59B_1 C59_1 H59C_1 109.5 . . ?
C18_1 N61_1 N62_1 118.0(4) . . ?
C18_1 N61_1 C65_1 133.4(4) . . ?
N62_1 N61_1 C65_1 108.0 . . ?
N63_1 N62_1 N61_1 108.0 . . ?
N62_1 N63_1 C64_1 108.0 . . ?
N62_1 N63_1 La01 128.0(3) . . ?
C64_1 N63_1 La01 121.2(3) . . ?
C67_1 C64_1 N63_1 118.8(4) . . ?
C67_1 C64_1 C65_1 133.2(4) . . ?
N63_1 C64_1 C65_1 108.0 . . ?
C64_1 C65_1 N61_1 108.0 . . ?
C64_1 C65_1 H65_1 126.0 . . ?
N61_1 C65_1 H65_1 126.0 . . ?
C67_1 N66_1 C71_1 120.0 . . ?
C67_1 N66_1 La01 122.2(2) . . ?
C71_1 N66_1 La01 117.8(2) . . ?
C64_1 C67_1 N66_1 115.9(4) . . ?
C64_1 C67_1 C68_1 124.0(4) . . ?
N66_1 C67_1 C68_1 120.0 . . ?
C69_1 C68_1 C67_1 120.0 . . ?
C69_1 C68_1 H68_1 120.0 . . ?
C67_1 C68_1 H68_1 120.0 . . ?
C70_1 C69_1 C68_1 120.0 . . ?
C70_1 C69_1 H69_1 120.0 . . ?
C68_1 C69_1 H69_1 120.0 . . ?
C69_1 C70_1 C71_1 120.0 . . ?
C69_1 C70_1 H70_1 120.0 . . ?
C71_1 C70_1 H70_1 120.0 . . ?
C70_1 C71_1 N66_1 120.0 . . ?
C70_1 C71_1 C72_1 128.0(5) . . ?
N66_1 C71_1 C72_1 111.9(5) . . ?
C58_1 C60_1 H60A_1 109.5 . . ?
C58_1 C60_1 H60B_1 109.5 . . ?
H60A_1 C60_1 H60B_1 109.5 . . ?
C58_1 C60_1 H60C_1 109.5 . . ?
H60A_1 C60_1 H60C_1 109.5 . . ?
H60B_1 C60_1 H60C_1 109.5 . . ?
O73_1 C72_1 N74_1 120.7(9) . . ?
O73_1 C72_1 C71_1 121.7(7) . . ?
N74_1 C72_1 C71_1 117.6(8) . . ?
C72_1 O73_1 La01 126.6(6) . . ?
C72_1 N74_1 C75_1 124.1(10) . . ?
C72_1 N74_1 H74_1 117.9 . . ?
C75_1 N74_1 H74_1 117.9 . . ?
N74_1 C75_1 C77_1 104.3(10) . . ?
N74_1 C75_1 C76_1 106.9(11) . . ?
C77_1 C75_1 C76_1 111.9(12) . . ?
N74_1 C75_1 H75_1 111.2 . . ?
C77_1 C75_1 H75_1 111.2 . . ?
C76_1 C75_1 H75_1 111.2 . . ?
C75_1 C76_1 H76A_1 109.5 . . ?
C75_1 C76_1 H76B_1 109.5 . . ?
H76A_1 C76_1 H76B_1 109.5 . . ?
C75_1 C76_1 H76C_1 109.5 . . ?
H76A_1 C76_1 H76C_1 109.5 . . ?
H76B_1 C76_1 H76C_1 109.5 . . ?
C75_1 C77_1 H77A_1 109.5 . . ?
C75_1 C77_1 H77B_1 109.5 . . ?
H77A_1 C77_1 H77B_1 109.5 . . ?
C75_1 C77_1 H77C_1 109.5 . . ?
H77A_1 C77_1 H77C_1 109.5 . . ?
H77B_1 C77_1 H77C_1 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1AB_2 109.5 . . ?
H1A_2 C1_2 H1AB_2 109.5 . . ?
C2_2 C1_2 H1AC_2 109.5 . . ?
H1A_2 C1_2 H1AC_2 109.5 . . ?
H1AB_2 C1_2 H1AC_2 109.5 . . ?
C4_2 C2_2 C1_2 114.2(10) . . ?
C4_2 C2_2 C5_2 105.2(8) . . ?
C1_2 C2_2 C5_2 111.3(9) . . ?
C4_2 C2_2 C3_2 107.3(9) . . ?
C1_2 C2_2 C3_2 111.1(9) . . ?
C5_2 C2_2 C3_2 107.4(8) . . ?
C9_2 C3_2 C6_2 111.2(9) . . ?
C9_2 C3_2 C21_2 112.6(8) . . ?
C6_2 C3_2 C21_2 110.9(8) . . ?
C9_2 C3_2 C2_2 102.5(8) . . ?
C6_2 C3_2 C2_2 116.8(8) . . ?
C21_2 C3_2 C2_2 102.4(8) . . ?
C15_2 C4_2 C22_2 109.8(8) . . ?
C15_2 C4_2 C2_2 103.8(9) . . ?
C22_2 C4_2 C2_2 103.8(8) . . ?
C15_2 C4_2 C7_2 113.6(8) . . ?
C22_2 C4_2 C7_2 110.6(9) . . ?
C2_2 C4_2 C7_2 114.7(9) . . ?
C16_2 C5_2 C10_2 117.8(7) . . ?
C16_2 C5_2 C8_2 110.0(8) . . ?
C10_2 C5_2 C8_2 107.3(9) . . ?
C16_2 C5_2 C2_2 105.4(9) . . ?
C10_2 C5_2 C2_2 101.6(7) . . ?
C8_2 C5_2 C2_2 114.7(9) . . ?
C3_2 C6_2 H6A_2 109.5 . . ?
C3_2 C6_2 H6AB_2 109.5 . . ?
H6A_2 C6_2 H6AB_2 109.5 . . ?
C3_2 C6_2 H6AC_2 109.5 . . ?
H6A_2 C6_2 H6AC_2 109.5 . . ?
H6AB_2 C6_2 H6AC_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7AB_2 109.5 . . ?
H7A_2 C7_2 H7AB_2 109.5 . . ?
C4_2 C7_2 H7AC_2 109.5 . . ?
H7A_2 C7_2 H7AC_2 109.5 . . ?
H7AB_2 C7_2 H7AC_2 109.5 . . ?
C5_2 C8_2 H8A_2 109.5 . . ?
C5_2 C8_2 H8AB_2 109.5 . . ?
H8A_2 C8_2 H8AB_2 109.5 . . ?
C5_2 C8_2 H8AC_2 109.5 . . ?
H8A_2 C8_2 H8AC_2 109.5 . . ?
H8AB_2 C8_2 H8AC_2 109.5 . . ?
C10_2 C9_2 C14_2 120.0 . . ?
C10_2 C9_2 C3_2 114.5(6) . . ?
C14_2 C9_2 C3_2 125.1(5) . . ?
C11_2 C10_2 C9_2 120.0 . . ?
C11_2 C10_2 C5_2 127.3(6) . . ?
C9_2 C10_2 C5_2 112.7(6) . . ?
C10_2 C11_2 C12_2 120.0 . . ?
C10_2 C11_2 H11_2 120.0 . . ?
C12_2 C11_2 H11_2 120.0 . . ?
N27_2 C12_2 C13_2 118.7(5) . . ?
N27_2 C12_2 C11_2 121.2(5) . . ?
C13_2 C12_2 C11_2 120.0 . . ?
C12_2 C13_2 C14_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C13_2 C14_2 C9_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C9_2 C14_2 H14_2 120.0 . . ?
C16_2 C15_2 C20_2 120.0 . . ?
C16_2 C15_2 C4_2 114.2(7) . . ?
C20_2 C15_2 C4_2 125.7(7) . . ?
C15_2 C16_2 C17_2 120.0 . . ?
C15_2 C16_2 C5_2 111.1(7) . . ?
C17_2 C16_2 C5_2 128.8(7) . . ?
C18_2 C17_2 C16_2 120.0 . . ?
C18_2 C17_2 H17_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
N61_2 C18_2 C19_2 117.8(6) . . ?
N61_2 C18_2 C17_2 122.1(6) . . ?
C19_2 C18_2 C17_2 120.0 . . ?
C18_2 C19_2 C20_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C15_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C15_2 C20_2 H20_2 120.0 . . ?
C22_2 C21_2 C26_2 120.0 . . ?
C22_2 C21_2 C3_2 112.2(6) . . ?
C26_2 C21_2 C3_2 127.7(6) . . ?
C23_2 C22_2 C21_2 120.0 . . ?
C23_2 C22_2 C4_2 126.0(7) . . ?
C21_2 C22_2 C4_2 113.9(7) . . ?
C24_2 C23_2 C22_2 120.0 . . ?
C24_2 C23_2 H23_2 120.0 . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C23_2 C24_2 C25_2 120.0 . . ?
C23_2 C24_2 H24_2 120.0 . . ?
C25_2 C24_2 H24_2 120.0 . . ?
N44_2 C25_2 C26_2 119.6(5) . . ?
N44_2 C25_2 C24_2 120.0(5) . . ?
C26_2 C25_2 C24_2 120.0 . . ?
C25_2 C26_2 C21_2 120.0 . . ?
C25_2 C26_2 H26_2 120.0 . . ?
C21_2 C26_2 H26_2 120.0 . . ?
C12_2 N27_2 N28_2 118.2(5) . . ?
C12_2 N27_2 C31_2 133.7(5) . . ?
N28_2 N27_2 C31_2 108.0 . . ?
N27_2 N28_2 N29_2 108.0 . . ?
N28_2 N29_2 C30_2 108.0 . . ?
N28_2 N29_2 La03 126.6(3) . . ?
C30_2 N29_2 La03 124.0(3) . . ?
C33_2 C30_2 C31_2 134.0(5) . . ?
C33_2 C30_2 N29_2 117.9(5) . . ?
C31_2 C30_2 N29_2 108.0 . . ?
C30_2 C31_2 N27_2 108.0 . . ?
C30_2 C31_2 H31_2 126.0 . . ?
N27_2 C31_2 H31_2 126.0 . . ?
C33_2 N32_2 C37_2 120.0 . . ?
C33_2 N32_2 La03 122.0(3) . . ?
C37_2 N32_2 La03 118.0(3) . . ?
N32_2 C33_2 C34_2 120.0 . . ?
N32_2 C33_2 C30_2 114.9(5) . . ?
C34_2 C33_2 C30_2 124.9(5) . . ?
C35_2 C34_2 C33_2 120.0 . . ?
C35_2 C34_2 H34_2 120.0 . . ?
C33_2 C34_2 H34_2 120.0 . . ?
C36_2 C35_2 C34_2 120.0 . . ?
C36_2 C35_2 H35_2 120.0 . . ?
C34_2 C35_2 H35_2 120.0 . . ?
C37_2 C36_2 C35_2 120.0 . . ?
C37_2 C36_2 H36_2 120.0 . . ?
C35_2 C36_2 H36_2 120.0 . . ?
C36_2 C37_2 N32_2 120.0 . . ?
C36_2 C37_2 C38_2 128.5(7) . . ?
N32_2 C37_2 C38_2 111.3(7) . . ?
O39_2 C38_2 N40_2 119.9(11) . . ?
O39_2 C38_2 C37_2 121.7(11) . . ?
N40_2 C38_2 C37_2 118.4(10) . . ?
C38_2 O39_2 La03 128.1(7) . . ?
C38_2 N40_2 C41_2 122.8(10) . . ?
C38_2 N40_2 H40_2 118.6 . . ?
C41_2 N40_2 H40_2 118.6 . . ?
C43_2 C41_2 C42_2 110.9(13) . . ?
C43_2 C41_2 N40_2 115.1(12) . . ?
C42_2 C41_2 N40_2 110.7(10) . . ?
C43_2 C41_2 H41_2 106.5 . . ?
C42_2 C41_2 H41_2 106.5 . . ?
N40_2 C41_2 H41_2 106.5 . . ?
C41_2 C42_2 H42A_2 109.5 . . ?
C41_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C41_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C41_2 C43_2 H43A_2 109.5 . . ?
C41_2 C43_2 H43B_2 109.5 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
C41_2 C43_2 H43C_2 109.5 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
C25_2 N44_2 C48_2 134.7(5) . . ?
C25_2 N44_2 N45_2 117.1(5) . . ?
C48_2 N44_2 N45_2 108.0 . . ?
N44_2 N45_2 N46_2 108.0 . . ?
C47_2 N46_2 N45_2 108.0 . . ?
C47_2 N46_2 La02 123.6(3) . . ?
N45_2 N46_2 La02 128.3(3) . . ?
C50_2 C47_2 N46_2 119.7(5) . . ?
C50_2 C47_2 C48_2 132.3(5) . . ?
N46_2 C47_2 C48_2 108.0 . . ?
N44_2 C48_2 C47_2 108.0 . . ?
N44_2 C48_2 H48_2 126.0 . . ?
C47_2 C48_2 H48_2 126.0 . . ?
C50_2 N49_2 C54_2 120.0 . . ?
C50_2 N49_2 La02 121.6(3) . . ?
C54_2 N49_2 La02 116.9(3) . . ?
C47_2 C50_2 N49_2 114.1(5) . . ?
C47_2 C50_2 C51_2 125.9(5) . . ?
N49_2 C50_2 C51_2 120.0 . . ?
C52_2 C51_2 C50_2 120.0 . . ?
C52_2 C51_2 H51_2 120.0 . . ?
C50_2 C51_2 H51_2 120.0 . . ?
C51_2 C52_2 C53_2 120.0 . . ?
C51_2 C52_2 H52_2 120.0 . . ?
C53_2 C52_2 H52_2 120.0 . . ?
C52_2 C53_2 C54_2 120.0 . . ?
C52_2 C53_2 H53_2 120.0 . . ?
C54_2 C53_2 H53_2 120.0 . . ?
C53_2 C54_2 N49_2 120.0 . . ?
C53_2 C54_2 C55_2 128.3(6) . . ?
N49_2 C54_2 C55_2 111.5(6) . . ?
O56_2 C55_2 N57_2 120.8(10) . . ?
O56_2 C55_2 C54_2 119.2(8) . . ?
N57_2 C55_2 C54_2 119.9(9) . . ?
C55_2 O56_2 La02 128.0(6) . . ?
C55_2 N57_2 C58_2 122.7(10) . . ?
C55_2 N57_2 H57_2 118.6 . . ?
C58_2 N57_2 H57_2 118.6 . . ?
N57_2 C58_2 C59_2 114.8(14) . . ?
N57_2 C58_2 C60_2 110.3(12) . . ?
C59_2 C58_2 C60_2 128.1(17) . . ?
C58_2 C59_2 H59A_2 109.5 . . ?
C58_2 C59_2 H59B_2 109.5 . . ?
H59A_2 C59_2 H59B_2 109.5 . . ?
C58_2 C59_2 H59C_2 109.5 . . ?
H59A_2 C59_2 H59C_2 109.5 . . ?
H59B_2 C59_2 H59C_2 109.5 . . ?
C18_2 N61_2 C65_2 132.3(6) . . ?
C18_2 N61_2 N62_2 118.8(6) . . ?
C65_2 N61_2 N62_2 108.0 . . ?
N63_2 N62_2 N61_2 108.0 . . ?
N62_2 N63_2 C64_2 108.0 . . ?
N62_2 N63_2 La04 126.9(4) . . ?
C64_2 N63_2 La04 124.1(4) . . ?
C67_2 C64_2 N63_2 119.0(7) . . ?
C67_2 C64_2 C65_2 132.7(7) . . ?
N63_2 C64_2 C65_2 108.0 . . ?
N61_2 C65_2 C64_2 108.0 . . ?
N61_2 C65_2 H65_2 126.0 . . ?
C64_2 C65_2 H65_2 126.0 . . ?
C67_2 N66_2 C71_2 120.0 . . ?
C67_2 N66_2 La04 123.1(4) . . ?
C71_2 N66_2 La04 116.4(4) . . ?
C64_2 C67_2 N66_2 113.7(6) . . ?
C64_2 C67_2 C68_2 126.3(7) . . ?
N66_2 C67_2 C68_2 120.0 . . ?
C67_2 C68_2 C69_2 120.0 . . ?
C67_2 C68_2 H68_2 120.0 . . ?
C69_2 C68_2 H68_2 120.0 . . ?
C70_2 C69_2 C68_2 120.0 . . ?
C70_2 C69_2 H69_2 120.0 . . ?
C68_2 C69_2 H69_2 120.0 . . ?
C69_2 C70_2 C71_2 120.0 . . ?
C69_2 C70_2 H70_2 120.0 . . ?
C71_2 C70_2 H70_2 120.0 . . ?
C70_2 C71_2 N66_2 120.0 . . ?
C70_2 C71_2 C72_2 124.5(9) . . ?
N66_2 C71_2 C72_2 115.5(9) . . ?
C58_2 C60_2 H60A_2 109.5 . . ?
C58_2 C60_2 H60B_2 109.5 . . ?
H60A_2 C60_2 H60B_2 109.5 . . ?
C58_2 C60_2 H60C_2 109.5 . . ?
H60A_2 C60_2 H60C_2 109.5 . . ?
H60B_2 C60_2 H60C_2 109.5 . . ?
O73_2 C72_2 N74_2 125.4(14) . . ?
O73_2 C72_2 C71_2 117.0(11) . . ?
N74_2 C72_2 C71_2 117.0(15) . . ?
C72_2 O73_2 La04 129.6(8) . . ?
C72_2 N74_2 C75_2 122.3(14) . . ?
C72_2 N74_2 H74_2 118.9 . . ?
C75_2 N74_2 H74_2 118.9 . . ?
N74_2 C75_2 C76_2 102.7(13) . . ?
N74_2 C75_2 C77_2 102.3(13) . . ?
C76_2 C75_2 C77_2 113.9(14) . . ?
N74_2 C75_2 H75_2 112.4 . . ?
C76_2 C75_2 H75_2 112.4 . . ?
C77_2 C75_2 H75_2 112.4 . . ?
C75_2 C76_2 H76A_2 109.5 . . ?
C75_2 C76_2 H76B_2 109.5 . . ?
H76A_2 C76_2 H76B_2 109.5 . . ?
C75_2 C76_2 H76C_2 109.5 . . ?
H76A_2 C76_2 H76C_2 109.5 . . ?
H76B_2 C76_2 H76C_2 109.5 . . ?
C75_2 C77_2 H77A_2 109.5 . . ?
C75_2 C77_2 H77B_2 109.5 . . ?
H77A_2 C77_2 H77B_2 109.5 . . ?
C75_2 C77_2 H77C_2 109.5 . . ?
H77A_2 C77_2 H77C_2 109.5 . . ?
H77B_2 C77_2 H77C_2 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1AB_3 109.5 . . ?
H1A_3 C1_3 H1AB_3 109.5 . . ?
C2_3 C1_3 H1AC_3 109.5 . . ?
H1A_3 C1_3 H1AC_3 109.5 . . ?
H1AB_3 C1_3 H1AC_3 109.5 . . ?
C1_3 C2_3 C3_3 113.1(11) . . ?
C1_3 C2_3 C4_3 111.6(8) . . ?
C3_3 C2_3 C4_3 105.6(9) . . ?
C1_3 C2_3 C5_3 112.3(9) . . ?
C3_3 C2_3 C5_3 107.2(8) . . ?
C4_3 C2_3 C5_3 106.6(9) . . ?
C21_3 C3_3 C9_3 107.2(7) . . ?
C21_3 C3_3 C2_3 104.8(8) . . ?
C9_3 C3_3 C2_3 103.7(8) . . ?
C21_3 C3_3 C6_3 111.9(9) . . ?
C9_3 C3_3 C6_3 110.9(8) . . ?
C2_3 C3_3 C6_3 117.5(9) . . ?
C15_3 C4_3 C22_3 114.7(8) . . ?
C15_3 C4_3 C7_3 107.4(10) . . ?
C22_3 C4_3 C7_3 110.2(9) . . ?
C15_3 C4_3 C2_3 104.5(8) . . ?
C22_3 C4_3 C2_3 105.4(9) . . ?
C7_3 C4_3 C2_3 114.8(9) . . ?
C10_3 C5_3 C16_3 112.9(8) . . ?
C10_3 C5_3 C8_3 109.9(8) . . ?
C16_3 C5_3 C8_3 110.6(10) . . ?
C10_3 C5_3 C2_3 103.6(8) . . ?
C16_3 C5_3 C2_3 102.8(8) . . ?
C8_3 C5_3 C2_3 116.8(9) . . ?
C3_3 C6_3 H6A_3 109.5 . . ?
C3_3 C6_3 H6AB_3 109.5 . . ?
H6A_3 C6_3 H6AB_3 109.5 . . ?
C3_3 C6_3 H6AC_3 109.5 . . ?
H6A_3 C6_3 H6AC_3 109.5 . . ?
H6AB_3 C6_3 H6AC_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7AB_3 109.5 . . ?
H7A_3 C7_3 H7AB_3 109.5 . . ?
C4_3 C7_3 H7AC_3 109.5 . . ?
H7A_3 C7_3 H7AC_3 109.5 . . ?
H7AB_3 C7_3 H7AC_3 109.5 . . ?
C5_3 C8_3 H8A_3 109.5 . . ?
C5_3 C8_3 H8AB_3 109.5 . . ?
H8A_3 C8_3 H8AB_3 109.5 . . ?
C5_3 C8_3 H8AC_3 109.5 . . ?
H8A_3 C8_3 H8AC_3 109.5 . . ?
H8AB_3 C8_3 H8AC_3 109.5 . . ?
C10_3 C9_3 C14_3 120.0 . . ?
C10_3 C9_3 C3_3 112.9(6) . . ?
C14_3 C9_3 C3_3 127.0(6) . . ?
C9_3 C10_3 C11_3 120.0 . . ?
C9_3 C10_3 C5_3 112.2(6) . . ?
C11_3 C10_3 C5_3 127.6(6) . . ?
C12_3 C11_3 C10_3 120.0 . . ?
C12_3 C11_3 H11_3 120.0 . . ?
C10_3 C11_3 H11_3 120.0 . . ?
N27_3 C12_3 C11_3 121.7(5) . . ?
N27_3 C12_3 C13_3 118.0(5) . . ?
C11_3 C12_3 C13_3 120.0 . . ?
C14_3 C13_3 C12_3 120.0 . . ?
C14_3 C13_3 H13_3 120.0 . . ?
C12_3 C13_3 H13_3 120.0 . . ?
C13_3 C14_3 C9_3 120.0 . . ?
C13_3 C14_3 H14_3 120.0 . . ?
C9_3 C14_3 H14_3 120.0 . . ?
C16_3 C15_3 C20_3 120.0 . . ?
C16_3 C15_3 C4_3 112.2(6) . . ?
C20_3 C15_3 C4_3 127.5(6) . . ?
C17_3 C16_3 C15_3 120.0 . . ?
C17_3 C16_3 C5_3 127.0(6) . . ?
C15_3 C16_3 C5_3 112.9(6) . . ?
C16_3 C17_3 C18_3 120.0 . . ?
C16_3 C17_3 H17_3 120.0 . . ?
C18_3 C17_3 H17_3 120.0 . . ?
N61_3 C18_3 C19_3 118.0(6) . . ?
N61_3 C18_3 C17_3 121.8(6) . . ?
C19_3 C18_3 C17_3 120.0 . . ?
C18_3 C19_3 C20_3 120.0 . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C20_3 C19_3 H19_3 120.0 . . ?
C19_3 C20_3 C15_3 120.0 . . ?
C19_3 C20_3 H20_3 120.0 . . ?
C15_3 C20_3 H20_3 120.0 . . ?
C22_3 C21_3 C26_3 120.0 . . ?
C22_3 C21_3 C3_3 112.2(7) . . ?
C26_3 C21_3 C3_3 127.7(7) . . ?
C23_3 C22_3 C21_3 120.0 . . ?
C23_3 C22_3 C4_3 128.4(6) . . ?
C21_3 C22_3 C4_3 111.4(6) . . ?
C22_3 C23_3 C24_3 120.0 . . ?
C22_3 C23_3 H23_3 120.0 . . ?
C24_3 C23_3 H23_3 120.0 . . ?
N44_3 C24_3 C25_3 120.0(5) . . ?
N44_3 C24_3 C23_3 119.7(5) . . ?
C25_3 C24_3 C23_3 120.0 . . ?
C24_3 C25_3 C26_3 120.0 . . ?
C24_3 C25_3 H25_3 120.0 . . ?
C26_3 C25_3 H25_3 120.0 . . ?
C25_3 C26_3 C21_3 120.0 . . ?
C25_3 C26_3 H26_3 120.0 . . ?
C21_3 C26_3 H26_3 120.0 . . ?
C12_3 N27_3 C31_3 132.7(5) . . ?
C12_3 N27_3 N28_3 119.0(5) . . ?
C31_3 N27_3 N28_3 108.0 . . ?
N29_3 N28_3 N27_3 108.0 . . ?
N28_3 N29_3 C30_3 108.0 . . ?
N28_3 N29_3 La02 126.2(3) . . ?
C30_3 N29_3 La02 123.6(3) . . ?
C33_3 C30_3 C31_3 133.3(5) . . ?
C33_3 C30_3 N29_3 118.4(5) . . ?
C31_3 C30_3 N29_3 108.0 . . ?
C30_3 C31_3 N27_3 108.0 . . ?
C30_3 C31_3 H31_3 126.0 . . ?
N27_3 C31_3 H31_3 126.0 . . ?
C33_3 N32_3 C37_3 120.0 . . ?
C33_3 N32_3 La02 122.5(3) . . ?
C37_3 N32_3 La02 117.4(3) . . ?
C30_3 C33_3 N32_3 114.6(4) . . ?
C30_3 C33_3 C34_3 125.4(4) . . ?
N32_3 C33_3 C34_3 120.0 . . ?
C35_3 C34_3 C33_3 120.0 . . ?
C35_3 C34_3 H34_3 120.0 . . ?
C33_3 C34_3 H34_3 120.0 . . ?
C34_3 C35_3 C36_3 120.0 . . ?
C34_3 C35_3 H35_3 120.0 . . ?
C36_3 C35_3 H35_3 120.0 . . ?
C35_3 C36_3 C37_3 120.0 . . ?
C35_3 C36_3 H36_3 120.0 . . ?
C37_3 C36_3 H36_3 120.0 . . ?
C36_3 C37_3 N32_3 120.0 . . ?
C36_3 C37_3 C38_3 127.1(6) . . ?
N32_3 C37_3 C38_3 112.8(6) . . ?
O39_3 C38_3 N40_3 124.2(10) . . ?
O39_3 C38_3 C37_3 118.0(8) . . ?
N40_3 C38_3 C37_3 117.7(10) . . ?
C38_3 O39_3 La02 129.8(6) . . ?
C38_3 N40_3 C41_3 125.0(11) . . ?
C38_3 N40_3 H40_3 117.5 . . ?
C41_3 N40_3 H40_3 117.5 . . ?
N40_3 C41_3 C43_3 111.0(11) . . ?
N40_3 C41_3 C42_3 107.4(12) . . ?
C43_3 C41_3 C42_3 113.2(15) . . ?
N40_3 C41_3 H41_3 108.4 . . ?
C43_3 C41_3 H41_3 108.4 . . ?
C42_3 C41_3 H41_3 108.4 . . ?
C41_3 C42_3 H42A_3 109.5 . . ?
C41_3 C42_3 H42B_3 109.5 . . ?
H42A_3 C42_3 H42B_3 109.5 . . ?
C41_3 C42_3 H42C_3 109.5 . . ?
H42A_3 C42_3 H42C_3 109.5 . . ?
H42B_3 C42_3 H42C_3 109.5 . . ?
C24_3 N44_3 C48_3 133.2(5) . . ?
C24_3 N44_3 N45_3 118.5(5) . . ?
C48_3 N44_3 N45_3 108.0 . . ?
N44_3 N45_3 N46_3 108.0 . . ?
C47_3 N46_3 N45_3 108.0 . . ?
C47_3 N46_3 La01 124.6(3) . . ?
N45_3 N46_3 La01 127.2(3) . . ?
C50_3 C47_3 N46_3 119.9(5) . . ?
C50_3 C47_3 C48_3 132.1(5) . . ?
N46_3 C47_3 C48_3 108.0 . . ?
N44_3 C48_3 C47_3 108.0 . . ?
N44_3 C48_3 H48_3 126.0 . . ?
C47_3 C48_3 H48_3 126.0 . . ?
C50_3 N49_3 C54_3 120.0 . . ?
C50_3 N49_3 La01 122.2(3) . . ?
C54_3 N49_3 La01 116.6(3) . . ?
C47_3 C50_3 N49_3 113.7(5) . . ?
C47_3 C50_3 C51_3 126.1(5) . . ?
N49_3 C50_3 C51_3 120.0 . . ?
C50_3 C51_3 C52_3 120.0 . . ?
C50_3 C51_3 H51_3 120.0 . . ?
C52_3 C51_3 H51_3 120.0 . . ?
C53_3 C52_3 C51_3 120.0 . . ?
C53_3 C52_3 H52_3 120.0 . . ?
C51_3 C52_3 H52_3 120.0 . . ?
C52_3 C53_3 C54_3 120.0 . . ?
C52_3 C53_3 H53_3 120.0 . . ?
C54_3 C53_3 H53_3 120.0 . . ?
C53_3 C54_3 N49_3 120.0 . . ?
C53_3 C54_3 C55_3 127.7(5) . . ?
N49_3 C54_3 C55_3 112.3(5) . . ?
C41_3 C43_3 H43A_3 109.5 . . ?
C41_3 C43_3 H43B_3 109.5 . . ?
H43A_3 C43_3 H43B_3 109.5 . . ?
C41_3 C43_3 H43C_3 109.5 . . ?
H43A_3 C43_3 H43C_3 109.5 . . ?
H43B_3 C43_3 H43C_3 109.5 . . ?
O56_3 C55_3 N57_3 119.8(9) . . ?
O56_3 C55_3 C54_3 120.0(9) . . ?
N57_3 C55_3 C54_3 120.1(8) . . ?
C55_3 O56_3 La01 128.8(7) . . ?
C55_3 N57_3 C58_3 123.1(9) . . ?
C55_3 N57_3 H57_3 118.5 . . ?
C58_3 N57_3 H57_3 118.5 . . ?
C60_3 C58_3 C59_3 122.7(17) . . ?
C60_3 C58_3 N57_3 113.3(13) . . ?
C59_3 C58_3 N57_3 113.9(13) . . ?
C60_3 C58_3 H58_3 100.7 . . ?
C59_3 C58_3 H58_3 100.7 . . ?
N57_3 C58_3 H58_3 100.7 . . ?
C58_3 C59_3 H59A_3 109.5 . . ?
C58_3 C59_3 H59B_3 109.5 . . ?
H59A_3 C59_3 H59B_3 109.5 . . ?
C58_3 C59_3 H59C_3 109.5 . . ?
H59A_3 C59_3 H59C_3 109.5 . . ?
H59B_3 C59_3 H59C_3 109.5 . . ?
C18_3 N61_3 C65_3 131.3(6) . . ?
C18_3 N61_3 N62_3 120.5(6) . . ?
C65_3 N61_3 N62_3 108.0 . . ?
N63_3 N62_3 N61_3 108.0 . . ?
C64_3 N63_3 N62_3 108.0 . . ?
C64_3 N63_3 La04 123.5(4) . . ?
N62_3 N63_3 La04 126.1(4) . . ?
C67_3 C64_3 N63_3 118.2(7) . . ?
C67_3 C64_3 C65_3 133.6(7) . . ?
N63_3 C64_3 C65_3 108.0 . . ?
N61_3 C65_3 C64_3 108.0 . . ?
N61_3 C65_3 H65_3 126.0 . . ?
C64_3 C65_3 H65_3 126.0 . . ?
C67_3 N66_3 C71_3 120.0 . . ?
C67_3 N66_3 La04 123.0(4) . . ?
C71_3 N66_3 La04 117.0(4) . . ?
N66_3 C67_3 C68_3 120.0 . . ?
N66_3 C67_3 C64_3 114.6(7) . . ?
C68_3 C67_3 C64_3 125.3(7) . . ?
C69_3 C68_3 C67_3 120.0 . . ?
C69_3 C68_3 H68_3 120.0 . . ?
C67_3 C68_3 H68_3 120.0 . . ?
C68_3 C69_3 C70_3 120.0 . . ?
C68_3 C69_3 H69_3 120.0 . . ?
C70_3 C69_3 H69_3 120.0 . . ?
C71_3 C70_3 C69_3 120.0 . . ?
C71_3 C70_3 H70_3 120.0 . . ?
C69_3 C70_3 H70_3 120.0 . . ?
C70_3 C71_3 N66_3 120.0 . . ?
C70_3 C71_3 C72_3 127.8(9) . . ?
N66_3 C71_3 C72_3 112.1(9) . . ?
C58_3 C60_3 H60A_3 109.5 . . ?
C58_3 C60_3 H60B_3 109.5 . . ?
H60A_3 C60_3 H60B_3 109.5 . . ?
C58_3 C60_3 H60C_3 109.5 . . ?
H60A_3 C60_3 H60C_3 109.5 . . ?
H60B_3 C60_3 H60C_3 109.5 . . ?
O73_3 C72_3 N74_3 117.2(15) . . ?
O73_3 C72_3 C71_3 122.4(13) . . ?
N74_3 C72_3 C71_3 120.3(16) . . ?
C72_3 O73_3 La04 121.1(10) . . ?
C72_3 N74_3 C75_3 122.8(15) . . ?
C72_3 N74_3 H74_3 118.6 . . ?
C75_3 N74_3 H74_3 118.6 . . ?
N74_3 C75_3 C77_3 99.4(15) . . ?
N74_3 C75_3 C76_3 108.5(17) . . ?
C77_3 C75_3 C76_3 112.5(16) . . ?
N74_3 C75_3 H75_3 111.9 . . ?
C77_3 C75_3 H75_3 111.9 . . ?
C76_3 C75_3 H75_3 111.9 . . ?
C75_3 C76_3 H76A_3 109.5 . . ?
C75_3 C76_3 H76B_3 109.5 . . ?
H76A_3 C76_3 H76B_3 109.5 . . ?
C75_3 C76_3 H76C_3 109.5 . . ?
H76A_3 C76_3 H76C_3 109.5 . . ?
H76B_3 C76_3 H76C_3 109.5 . . ?
C75_3 C77_3 H77A_3 109.5 . . ?
C75_3 C77_3 H77B_3 109.5 . . ?
H77A_3 C77_3 H77B_3 109.5 . . ?
C75_3 C77_3 H77C_3 109.5 . . ?
H77A_3 C77_3 H77C_3 109.5 . . ?
H77B_3 C77_3 H77C_3 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1AB_4 109.5 . . ?
H1A_4 C1_4 H1AB_4 109.5 . . ?
C2_4 C1_4 H1AC_4 109.5 . . ?
H1A_4 C1_4 H1AC_4 109.5 . . ?
H1AB_4 C1_4 H1AC_4 109.5 . . ?
C3_4 C2_4 C1_4 116.4(9) . . ?
C3_4 C2_4 C4_4 107.2(9) . . ?
C1_4 C2_4 C4_4 111.6(8) . . ?
C3_4 C2_4 C5_4 106.5(7) . . ?
C1_4 C2_4 C5_4 110.4(9) . . ?
C4_4 C2_4 C5_4 103.9(7) . . ?
C2_4 C3_4 C21_4 107.8(8) . . ?
C2_4 C3_4 C9_4 107.2(7) . . ?
C21_4 C3_4 C9_4 105.5(8) . . ?
C2_4 C3_4 C6_4 116.5(11) . . ?
C21_4 C3_4 C6_4 109.4(9) . . ?
C9_4 C3_4 C6_4 109.9(8) . . ?
C22_4 C4_4 C15_4 113.3(7) . . ?
C22_4 C4_4 C7_4 111.2(7) . . ?
C15_4 C4_4 C7_4 110.9(8) . . ?
C22_4 C4_4 C2_4 101.2(7) . . ?
C15_4 C4_4 C2_4 104.8(7) . . ?
C7_4 C4_4 C2_4 115.0(8) . . ?
C10_4 C5_4 C16_4 115.8(7) . . ?
C10_4 C5_4 C8_4 108.3(7) . . ?
C16_4 C5_4 C8_4 110.0(7) . . ?
C10_4 C5_4 C2_4 103.1(7) . . ?
C16_4 C5_4 C2_4 103.8(7) . . ?
C8_4 C5_4 C2_4 115.9(8) . . ?
C3_4 C6_4 H6A_4 109.5 . . ?
C3_4 C6_4 H6AB_4 109.5 . . ?
H6A_4 C6_4 H6AB_4 109.5 . . ?
C3_4 C6_4 H6AC_4 109.5 . . ?
H6A_4 C6_4 H6AC_4 109.5 . . ?
H6AB_4 C6_4 H6AC_4 109.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7AB_4 109.5 . . ?
H7A_4 C7_4 H7AB_4 109.5 . . ?
C4_4 C7_4 H7AC_4 109.5 . . ?
H7A_4 C7_4 H7AC_4 109.5 . . ?
H7AB_4 C7_4 H7AC_4 109.5 . . ?
C5_4 C8_4 H8A_4 109.5 . . ?
C5_4 C8_4 H8AB_4 109.5 . . ?
H8A_4 C8_4 H8AB_4 109.5 . . ?
C5_4 C8_4 H8AC_4 109.5 . . ?
H8A_4 C8_4 H8AC_4 109.5 . . ?
H8AB_4 C8_4 H8AC_4 109.5 . . ?
C10_4 C9_4 C14_4 120.0 . . ?
C10_4 C9_4 C3_4 111.0(5) . . ?
C14_4 C9_4 C3_4 129.0(5) . . ?
C9_4 C10_4 C11_4 120.0 . . ?
C9_4 C10_4 C5_4 112.2(5) . . ?
C11_4 C10_4 C5_4 127.8(5) . . ?
C12_4 C11_4 C10_4 120.0 . . ?
C12_4 C11_4 H11_4 120.0 . . ?
C10_4 C11_4 H11_4 120.0 . . ?
N27_4 C12_4 C13_4 119.0(4) . . ?
N27_4 C12_4 C11_4 120.9(4) . . ?
C13_4 C12_4 C11_4 120.0 . . ?
C12_4 C13_4 C14_4 120.0 . . ?
C12_4 C13_4 H13_4 120.0 . . ?
C14_4 C13_4 H13_4 120.0 . . ?
C13_4 C14_4 C9_4 120.0 . . ?
C13_4 C14_4 H14_4 120.0 . . ?
C9_4 C14_4 H14_4 120.0 . . ?
C16_4 C15_4 C20_4 120.0 . . ?
C16_4 C15_4 C4_4 113.4(5) . . ?
C20_4 C15_4 C4_4 126.2(5) . . ?
C15_4 C16_4 C17_4 120.0 . . ?
C15_4 C16_4 C5_4 113.4(5) . . ?
C17_4 C16_4 C5_4 126.6(5) . . ?
C18_4 C17_4 C16_4 120.0 . . ?
C18_4 C17_4 H17_4 120.0 . . ?
C16_4 C17_4 H17_4 120.0 . . ?
N61_4 C18_4 C17_4 120.2(4) . . ?
N61_4 C18_4 C19_4 119.3(4) . . ?
C17_4 C18_4 C19_4 120.0 . . ?
C20_4 C19_4 C18_4 120.0 . . ?
C20_4 C19_4 H19_4 120.0 . . ?
C18_4 C19_4 H19_4 120.0 . . ?
C19_4 C20_4 C15_4 120.0 . . ?
C19_4 C20_4 H20_4 120.0 . . ?
C15_4 C20_4 H20_4 120.0 . . ?
C22_4 C21_4 C26_4 120.0 . . ?
C22_4 C21_4 C3_4 110.7(6) . . ?
C26_4 C21_4 C3_4 129.3(6) . . ?
C21_4 C22_4 C23_4 120.0 . . ?
C21_4 C22_4 C4_4 113.1(6) . . ?
C23_4 C22_4 C4_4 126.8(6) . . ?
C22_4 C23_4 C24_4 120.0 . . ?
C22_4 C23_4 H23_4 120.0 . . ?
C24_4 C23_4 H23_4 120.0 . . ?
N44_4 C24_4 C25_4 120.9(6) . . ?
N44_4 C24_4 C23_4 119.1(6) . . ?
C25_4 C24_4 C23_4 120.0 . . ?
C24_4 C25_4 C26_4 120.0 . . ?
C24_4 C25_4 H25_4 120.0 . . ?
C26_4 C25_4 H25_4 120.0 . . ?
C25_4 C26_4 C21_4 120.0 . . ?
C25_4 C26_4 H26_4 120.0 . . ?
C21_4 C26_4 H26_4 120.0 . . ?
C12_4 N27_4 N28_4 118.6(5) . . ?
C12_4 N27_4 C31_4 132.9(5) . . ?
N28_4 N27_4 C31_4 108.0 . . ?
N27_4 N28_4 N29_4 108.0 . . ?
C30_4 N29_4 N28_4 108.0 . . ?
C30_4 N29_4 La03 121.2(3) . . ?
N28_4 N29_4 La03 128.2(3) . . ?
C33_4 C30_4 N29_4 120.4(5) . . ?
C33_4 C30_4 C31_4 131.6(5) . . ?
N29_4 C30_4 C31_4 108.0 . . ?
N27_4 C31_4 C30_4 108.0 . . ?
N27_4 C31_4 H31_4 126.0 . . ?
C30_4 C31_4 H31_4 126.0 . . ?
C33_4 N32_4 C37_4 120.0 . . ?
C33_4 N32_4 La03 122.0(2) . . ?
C37_4 N32_4 La03 118.0(2) . . ?
C30_4 C33_4 C34_4 125.4(4) . . ?
C30_4 C33_4 N32_4 114.4(4) . . ?
C34_4 C33_4 N32_4 120.0 . . ?
C33_4 C34_4 C35_4 120.0 . . ?
C33_4 C34_4 H34_4 120.0 . . ?
C35_4 C34_4 H34_4 120.0 . . ?
C36_4 C35_4 C34_4 120.0 . . ?
C36_4 C35_4 H35_4 120.0 . . ?
C34_4 C35_4 H35_4 120.0 . . ?
C35_4 C36_4 C37_4 120.0 . . ?
C35_4 C36_4 H36_4 120.0 . . ?
C37_4 C36_4 H36_4 120.0 . . ?
C36_4 C37_4 N32_4 120.0 . . ?
C36_4 C37_4 C38_4 127.6(5) . . ?
N32_4 C37_4 C38_4 112.4(5) . . ?
O39_4 C38_4 N40_4 120.7(9) . . ?
O39_4 C38_4 C37_4 121.2(8) . . ?
N40_4 C38_4 C37_4 117.9(9) . . ?
C38_4 O39_4 La03 127.5(6) . . ?
C38_4 N40_4 C41_4 125.5(9) . . ?
C38_4 N40_4 H40_4 117.3 . . ?
C41_4 N40_4 H40_4 117.3 . . ?
C42_4 C41_4 N40_4 108.7(11) . . ?
C42_4 C41_4 C43_4 113.5(10) . . ?
N40_4 C41_4 C43_4 112.2(10) . . ?
C42_4 C41_4 H41_4 107.4 . . ?
N40_4 C41_4 H41_4 107.4 . . ?
C43_4 C41_4 H41_4 107.4 . . ?
C41_4 C42_4 H42A_4 109.5 . . ?
C41_4 C42_4 H42B_4 109.5 . . ?
H42A_4 C42_4 H42B_4 109.5 . . ?
C41_4 C42_4 H42C_4 109.5 . . ?
H42A_4 C42_4 H42C_4 109.5 . . ?
H42B_4 C42_4 H42C_4 109.5 . . ?
C41_4 C43_4 H43A_4 109.5 . . ?
C41_4 C43_4 H43B_4 109.5 . . ?
H43A_4 C43_4 H43B_4 109.5 . . ?
C41_4 C43_4 H43C_4 109.5 . . ?
H43A_4 C43_4 H43C_4 109.5 . . ?
H43B_4 C43_4 H43C_4 109.5 . . ?
C24_4 N44_4 C48_4 134.0(7) . . ?
C24_4 N44_4 N45_4 117.2(7) . . ?
C48_4 N44_4 N45_4 108.0 . . ?
N46_4 N45_4 N44_4 108.0 . . ?
N45_4 N46_4 C47_4 108.0 . . ?
N45_4 N46_4 La04 128.0(5) . . ?
C47_4 N46_4 La04 123.9(5) . . ?
C50_4 C47_4 C48_4 134.2(7) . . ?
C50_4 C47_4 N46_4 117.8(7) . . ?
C48_4 C47_4 N46_4 108.0 . . ?
N44_4 C48_4 C47_4 108.0 . . ?
N44_4 C48_4 H48_4 126.0 . . ?
C47_4 C48_4 H48_4 126.0 . . ?
C50_4 N49_4 C54_4 120.0 . . ?
C50_4 N49_4 La04 120.9(4) . . ?
C54_4 N49_4 La04 118.1(4) . . ?
C47_4 C50_4 N49_4 116.5(7) . . ?
C47_4 C50_4 C51_4 123.4(7) . . ?
N49_4 C50_4 C51_4 120.0 . . ?
C52_4 C51_4 C50_4 120.0 . . ?
C52_4 C51_4 H51_4 120.0 . . ?
C50_4 C51_4 H51_4 120.0 . . ?
C51_4 C52_4 C53_4 120.0 . . ?
C51_4 C52_4 H52_4 120.0 . . ?
C53_4 C52_4 H52_4 120.0 . . ?
C52_4 C53_4 C54_4 120.0 . . ?
C52_4 C53_4 H53_4 120.0 . . ?
C54_4 C53_4 H53_4 120.0 . . ?
C53_4 C54_4 N49_4 120.0 . . ?
C53_4 C54_4 C55_4 128.1(9) . . ?
N49_4 C54_4 C55_4 111.9(9) . . ?
O56_4 C55_4 N57_4 118.5(14) . . ?
O56_4 C55_4 C54_4 120.8(14) . . ?
N57_4 C55_4 C54_4 120.3(15) . . ?
C55_4 O56_4 La04 127.1(9) . . ?
C55_4 N57_4 C58_4 126.9(16) . . ?
C55_4 N57_4 H57_4 116.6 . . ?
C58_4 N57_4 H57_4 116.6 . . ?
C60_4 C58_4 C59_4 116.4(16) . . ?
C60_4 C58_4 N57_4 112.2(15) . . ?
C59_4 C58_4 N57_4 112.3(14) . . ?
C60_4 C58_4 H58_4 104.9 . . ?
C59_4 C58_4 H58_4 104.9 . . ?
N57_4 C58_4 H58_4 104.9 . . ?
C58_4 C59_4 H59A_4 109.5 . . ?
C58_4 C59_4 H59B_4 109.5 . . ?
H59A_4 C59_4 H59B_4 109.5 . . ?
C58_4 C59_4 H59C_4 109.5 . . ?
H59A_4 C59_4 H59C_4 109.5 . . ?
H59B_4 C59_4 H59C_4 109.5 . . ?
C58_4 C60_4 H60A_4 109.5 . . ?
C58_4 C60_4 H60B_4 109.5 . . ?
H60A_4 C60_4 H60B_4 109.5 . . ?
C58_4 C60_4 H60C_4 109.5 . . ?
H60A_4 C60_4 H60C_4 109.5 . . ?
H60B_4 C60_4 H60C_4 109.5 . . ?
C18_4 N61_4 C65_4 132.2(4) . . ?
C18_4 N61_4 N62_4 119.3(4) . . ?
C65_4 N61_4 N62_4 108.0 . . ?
N61_4 N62_4 N63_4 108.0 . . ?
N62_4 N63_4 C64_4 108.0 . . ?
N62_4 N63_4 La01 125.6(3) . . ?
C64_4 N63_4 La01 126.1(3) . . ?
C67_4 C64_4 C65_4 134.9(4) . . ?
C67_4 C64_4 N63_4 117.1(4) . . ?
C65_4 C64_4 N63_4 108.0 . . ?
C64_4 C65_4 N61_4 108.0 . . ?
C64_4 C65_4 H65_4 126.0 . . ?
N61_4 C65_4 H65_4 126.0 . . ?
C67_4 N66_4 C71_4 120.0 . . ?
C67_4 N66_4 La01 121.9(3) . . ?
C71_4 N66_4 La01 118.1(3) . . ?
C64_4 C67_4 N66_4 115.6(4) . . ?
C64_4 C67_4 C68_4 124.2(4) . . ?
N66_4 C67_4 C68_4 120.0 . . ?
C69_4 C68_4 C67_4 120.0 . . ?
C69_4 C68_4 H68_4 120.0 . . ?
C67_4 C68_4 H68_4 120.0 . . ?
C68_4 C69_4 C70_4 120.0 . . ?
C68_4 C69_4 H69_4 120.0 . . ?
C70_4 C69_4 H69_4 120.0 . . ?
C71_4 C70_4 C69_4 120.0 . . ?
C71_4 C70_4 H70_4 120.0 . . ?
C69_4 C70_4 H70_4 120.0 . . ?
C70_4 C71_4 N66_4 120.0 . . ?
C70_4 C71_4 C72_4 128.9(7) . . ?
N66_4 C71_4 C72_4 110.9(7) . . ?
O73_4 C72_4 N74_4 122.9(11) . . ?
O73_4 C72_4 C71_4 122.0(10) . . ?
N74_4 C72_4 C71_4 114.9(12) . . ?
C72_4 O73_4 La01 128.4(7) . . ?
C72_4 N74_4 C75_4 116.6(12) . . ?
C72_4 N74_4 H74_4 121.7 . . ?
C75_4 N74_4 H74_4 121.7 . . ?
N74_4 C75_4 C76_4 110.5(11) . . ?
N74_4 C75_4 C77_4 102.8(11) . . ?
C76_4 C75_4 C77_4 122.7(14) . . ?
N74_4 C75_4 H75_4 106.6 . . ?
C76_4 C75_4 H75_4 106.6 . . ?
C77_4 C75_4 H75_4 106.6 . . ?
C75_4 C76_4 H76A_4 109.5 . . ?
C75_4 C76_4 H76B_4 109.5 . . ?
H76A_4 C76_4 H76B_4 109.5 . . ?
C75_4 C76_4 H76C_4 109.5 . . ?
H76A_4 C76_4 H76C_4 109.5 . . ?
H76B_4 C76_4 H76C_4 109.5 . . ?
C75_4 C77_4 H77A_4 109.5 . . ?
C75_4 C77_4 H77B_4 109.5 . . ?
H77A_4 C77_4 H77B_4 109.5 . . ?
C75_4 C77_4 H77C_4 109.5 . . ?
H77A_4 C77_4 H77C_4 109.5 . . ?
H77B_4 C77_4 H77C_4 109.5 . . ?
O2_5 S1_5 O3_5 115.2(4) . . ?
O2_5 S1_5 O4_5 114.5(4) . . ?
O3_5 S1_5 O4_5 115.7(4) . . ?
O2_5 S1_5 C5_5 102.9(5) . . ?
O3_5 S1_5 C5_5 103.8(5) . . ?
O4_5 S1_5 C5_5 102.1(5) . . ?
F8_5 C5_5 F6_5 106.8(8) . . ?
F8_5 C5_5 F7_5 105.5(8) . . ?
F6_5 C5_5 F7_5 105.5(7) . . ?
F8_5 C5_5 S1_5 113.6(7) . . ?
F6_5 C5_5 S1_5 112.0(7) . . ?
F7_5 C5_5 S1_5 112.9(7) . . ?
O4_6 S1_6 O2_6 113.8(4) . . ?
O4_6 S1_6 O3_6 117.7(5) . . ?
O2_6 S1_6 O3_6 114.4(5) . . ?
O4_6 S1_6 C5_6 104.7(4) . . ?
O2_6 S1_6 C5_6 101.9(5) . . ?
O3_6 S1_6 C5_6 101.5(5) . . ?
F8_6 C5_6 F6_6 106.8(8) . . ?
F8_6 C5_6 F7_6 106.3(8) . . ?
F6_6 C5_6 F7_6 103.8(8) . . ?
F8_6 C5_6 S1_6 113.5(7) . . ?
F6_6 C5_6 S1_6 112.2(7) . . ?
F7_6 C5_6 S1_6 113.5(6) . . ?
O4_7 S1_7 O3_7 114.9(6) . . ?
O4_7 S1_7 O2_7 116.4(5) . . ?
O3_7 S1_7 O2_7 112.3(6) . . ?
O4_7 S1_7 C5_7 104.2(5) . . ?
O3_7 S1_7 C5_7 104.0(7) . . ?
O2_7 S1_7 C5_7 103.1(6) . . ?
F8_7 C5_7 F7_7 105.6(11) . . ?
F8_7 C5_7 F6_7 107.2(10) . . ?
F7_7 C5_7 F6_7 106.2(9) . . ?
F8_7 C5_7 S1_7 110.8(9) . . ?
F7_7 C5_7 S1_7 113.5(8) . . ?
F6_7 C5_7 S1_7 113.1(8) . . ?
O5_8 S1_8 O4_8 111.2(6) . . ?
O5_8 S1_8 O3_8 114.7(6) . . ?
O4_8 S1_8 O3_8 110.5(5) . . ?
O5_8 S1_8 C6_8 105.2(6) . . ?
O4_8 S1_8 C6_8 109.7(5) . . ?
O3_8 S1_8 C6_8 105.1(5) . . ?
F8_8 C6_8 F9_8 108.8(8) . . ?
F8_8 C6_8 F7_8 104.5(8) . . ?
F9_8 C6_8 F7_8 101.7(7) . . ?
F8_8 C6_8 S1_8 113.9(7) . . ?
F9_8 C6_8 S1_8 115.3(7) . . ?
F7_8 C6_8 S1_8 111.4(6) . . ?
O2_9 S1_9 O4_9 118.5(10) . . ?
O2_9 S1_9 O3_9 111.1(10) . . ?
O4_9 S1_9 O3_9 112.8(10) . . ?
O2_9 S1_9 C5_9 105.6(9) . . ?
O4_9 S1_9 C5_9 103.2(9) . . ?
O3_9 S1_9 C5_9 104.0(7) . . ?
F7_9 C5_9 F8_9 103.7(13) . . ?
F7_9 C5_9 F6_9 108.0(13) . . ?
F8_9 C5_9 F6_9 105.6(13) . . ?
F7_9 C5_9 S1_9 113.8(10) . . ?
F8_9 C5_9 S1_9 110.2(11) . . ?
F6_9 C5_9 S1_9 114.8(11) . . ?
O3_10 S1_10 O2_10 116.7(6) . . ?
O3_10 S1_10 O4_10 113.2(6) . . ?
O2_10 S1_10 O4_10 112.9(6) . . ?
O3_10 S1_10 C5_10 107.3(6) . . ?
O2_10 S1_10 C5_10 106.9(6) . . ?
O4_10 S1_10 C5_10 97.7(6) . . ?
F8_10 C5_10 F7_10 104.6(10) . . ?
F8_10 C5_10 F6_10 105.2(11) . . ?
F7_10 C5_10 F6_10 99.0(11) . . ?
F8_10 C5_10 S1_10 116.7(9) . . ?
F7_10 C5_10 S1_10 116.0(8) . . ?
F6_10 C5_10 S1_10 113.3(9) . . ?
O2_11 S1_11 O3_11 110.7(8) . . ?
O2_11 S1_11 O4_11 126.8(10) . . ?
O3_11 S1_11 O4_11 109.2(8) . . ?
O2_11 S1_11 C5_11 104.4(7) . . ?
O3_11 S1_11 C5_11 101.4(9) . . ?
O4_11 S1_11 C5_11 100.6(7) . . ?
F6_11 C5_11 F8_11 105.2(14) . . ?
F6_11 C5_11 F7_11 99.5(12) . . ?
F8_11 C5_11 F7_11 111.4(15) . . ?
F6_11 C5_11 S1_11 114.3(10) . . ?
F8_11 C5_11 S1_11 114.2(12) . . ?
F7_11 C5_11 S1_11 111.2(10) . . ?
O2_13 S1_13 O3_13 124.6(7) . . ?
O2_13 S1_13 O4_13 106.2(7) . . ?
O3_13 S1_13 O4_13 92.0(8) . . ?
O2_13 S1_13 C6_13 115.7(6) . . ?
O3_13 S1_13 C6_13 114.2(7) . . ?
O4_13 S1_13 C6_13 94.8(8) . . ?
F8_13 C6_13 F9_13 107.3(12) . . ?
F8_13 C6_13 F7_13 118.7(13) . . ?
F9_13 C6_13 F7_13 114.5(13) . . ?
F8_13 C6_13 S1_13 111.7(9) . . ?
F9_13 C6_13 S1_13 114.0(10) . . ?
F7_13 C6_13 S1_13 90.0(9) . . ?
O2_16 S1_16 O3_16 118.3(11) . . ?
O2_16 S1_16 O4_16 113.4(9) . . ?
O3_16 S1_16 O4_16 111.5(14) . . ?
O2_16 S1_16 C5_16 101.5(10) . . ?
O3_16 S1_16 C5_16 112.8(13) . . ?
O4_16 S1_16 C5_16 97.0(11) . . ?
F6_16 C5_16 F8_16 111.5(18) . . ?
F6_16 C5_16 F7_16 108.7(18) . . ?
F8_16 C5_16 F7_16 107.6(18) . . ?
F6_16 C5_16 S1_16 112.4(15) . . ?
F8_16 C5_16 S1_16 109.2(16) . . ?
F7_16 C5_16 S1_16 107.3(15) . . ?
O2_17 S1_17 O4_17 118.3(9) . . ?
O2_17 S1_17 O3_17 110.2(7) . . ?
O4_17 S1_17 O3_17 119.2(13) . . ?
O2_17 S1_17 C5_17 106.1(10) . . ?
O4_17 S1_17 C5_17 99.5(12) . . ?
O3_17 S1_17 C5_17 100.1(9) . . ?
F6_17 C5_17 F8_17 104.1(17) . . ?
F6_17 C5_17 F7_17 106.8(17) . . ?
F8_17 C5_17 F7_17 110.3(17) . . ?
F6_17 C5_17 S1_17 113.2(15) . . ?
F8_17 C5_17 S1_17 100.6(15) . . ?
F7_17 C5_17 S1_17 120.5(15) . . ?
C2_18 C1_18 C6_18 127.9(13) . . ?
C2_18 C1_18 C9_18 107.0(12) . . ?
C6_18 C1_18 C9_18 109.6(11) . . ?
C3_18 C2_18 C1_18 101.4(13) . . ?
C3_18 C2_18 C12_18 126.0(13) . . ?
C1_18 C2_18 C12_18 123.2(13) . . ?
C2_18 C3_18 C4_18 132.5(13) . . ?
C2_18 C3_18 C15_18 109.3(12) . . ?
C4_18 C3_18 C15_18 110.1(10) . . ?
C5_18 C4_18 C3_18 123.0(13) . . ?
C5_18 C4_18 C17_18 116.5(13) . . ?
C3_18 C4_18 C17_18 107.1(10) . . ?
C4_18 C5_18 C6_18 106.0(14) . . ?
C4_18 C5_18 C20_18 118.5(13) . . ?
C6_18 C5_18 C20_18 124.7(14) . . ?
C5_18 C6_18 C7_18 113.0(13) . . ?
C5_18 C6_18 C1_18 126.7(14) . . ?
C7_18 C6_18 C1_18 109.1(11) . . ?
C22_18 C7_18 C6_18 122.1(13) . . ?
C22_18 C7_18 C8_18 120.3(12) . . ?
C6_18 C7_18 C8_18 106.7(10) . . ?
C25_18 C8_18 C7_18 120.4(12) . . ?
C25_18 C8_18 C9_18 119.4(11) . . ?
C7_18 C8_18 C9_18 109.5(10) . . ?
C10_18 C9_18 C1_18 127.4(13) . . ?
C10_18 C9_18 C8_18 119.0(12) . . ?
C1_18 C9_18 C8_18 105.1(10) . . ?
C9_18 C10_18 C11_18 126.6(13) . . ?
C9_18 C10_18 C27_18 119.8(12) . . ?
C11_18 C10_18 C27_18 102.6(10) . . ?
C12_18 C11_18 C10_18 105.8(12) . . ?
C12_18 C11_18 C29_18 134.2(14) . . ?
C10_18 C11_18 C29_18 111.0(11) . . ?
C12_18 C11_18 C13_18 42.4(7) . . ?
C10_18 C11_18 C13_18 140.5(12) . . ?
C29_18 C11_18 C13_18 92.2(10) . . ?
C13_18 C12_18 C11_18 94.5(13) . . ?
C13_18 C12_18 C2_18 124.8(13) . . ?
C11_18 C12_18 C2_18 129.6(13) . . ?
C12_18 C13_18 C31_18 130.8(14) . . ?
C12_18 C13_18 C14_18 108.4(12) . . ?
C31_18 C13_18 C14_18 110.8(11) . . ?
C12_18 C13_18 C11_18 43.1(8) . . ?
C31_18 C13_18 C11_18 88.3(10) . . ?
C14_18 C13_18 C11_18 143.8(11) . . ?
C15_18 C14_18 C13_18 128.0(12) . . ?
C15_18 C14_18 C33_18 121.6(12) . . ?
C13_18 C14_18 C33_18 102.1(10) . . ?
C14_18 C15_18 C3_18 122.6(12) . . ?
C14_18 C15_18 C16_18 119.1(12) . . ?
C3_18 C15_18 C16_18 106.8(10) . . ?
C35_18 C16_18 C15_18 116.7(12) . . ?
C35_18 C16_18 C17_18 124.9(11) . . ?
C15_18 C16_18 C17_18 108.3(10) . . ?
C18_18 C17_18 C4_18 124.0(11) . . ?
C18_18 C17_18 C16_18 116.3(12) . . ?
C4_18 C17_18 C16_18 107.7(10) . . ?
C17_18 C18_18 C19_18 120.7(12) . . ?
C17_18 C18_18 C37_18 119.3(13) . . ?
C19_18 C18_18 C37_18 107.7(10) . . ?
C20_18 C19_18 C39_18 127.4(14) . . ?
C20_18 C19_18 C18_18 115.4(13) . . ?
C39_18 C19_18 C18_18 106.9(10) . . ?
C21_18 C20_18 C19_18 107.2(14) . . ?
C21_18 C20_18 C5_18 120.7(13) . . ?
C19_18 C20_18 C5_18 124.8(13) . . ?
C20_18 C21_18 C22_18 114.7(13) . . ?
C20_18 C21_18 C41_18 122.7(13) . . ?
C22_18 C21_18 C41_18 109.5(11) . . ?
C7_18 C22_18 C21_18 124.6(13) . . ?
C7_18 C22_18 C23_18 117.6(12) . . ?
C21_18 C22_18 C23_18 106.6(10) . . ?
C24_18 C23_18 C22_18 121.9(13) . . ?
C24_18 C23_18 C42_18 118.9(11) . . ?
C22_18 C23_18 C42_18 109.2(10) . . ?
C23_18 C24_18 C45_18 124.1(12) . . ?
C23_18 C24_18 C25_18 121.0(12) . . ?
C45_18 C24_18 C25_18 107.9(10) . . ?
C8_18 C25_18 C26_18 120.8(12) . . ?
C8_18 C25_18 C24_18 118.7(12) . . ?
C26_18 C25_18 C24_18 109.1(10) . . ?
C27_18 C26_18 C25_18 122.0(12) . . ?
C27_18 C26_18 C46_18 125.1(12) . . ?
C25_18 C26_18 C46_18 107.2(10) . . ?
C26_18 C27_18 C10_18 118.9(12) . . ?
C26_18 C27_18 C28_18 115.0(12) . . ?
C10_18 C27_18 C28_18 114.5(11) . . ?
C48_18 C28_18 C29_18 127.5(13) . . ?
C48_18 C28_18 C27_18 120.0(12) . . ?
C29_18 C28_18 C27_18 100.8(10) . . ?
C30_18 C29_18 C28_18 104.8(13) . . ?
C30_18 C29_18 C11_18 128.5(13) . . ?
C28_18 C29_18 C11_18 111.0(10) . . ?
C30_18 C29_18 C31_18 42.9(7) . . ?
C28_18 C29_18 C31_18 139.3(11) . . ?
C11_18 C29_18 C31_18 87.0(10) . . ?
C29_18 C30_18 C31_18 94.9(13) . . ?
C29_18 C30_18 C50_18 129.4(14) . . ?
C31_18 C30_18 C50_18 127.5(13) . . ?
C30_18 C31_18 C32_18 107.1(13) . . ?
C30_18 C31_18 C13_18 133.7(14) . . ?
C32_18 C31_18 C13_18 110.6(11) . . ?
C30_18 C31_18 C29_18 42.2(7) . . ?
C32_18 C31_18 C29_18 144.7(12) . . ?
C13_18 C31_18 C29_18 92.5(10) . . ?
C52_18 C32_18 C31_18 127.8(13) . . ?
C52_18 C32_18 C33_18 117.5(12) . . ?
C31_18 C32_18 C33_18 102.9(10) . . ?
C34_18 C33_18 C14_18 119.8(12) . . ?
C34_18 C33_18 C32_18 119.8(12) . . ?
C14_18 C33_18 C32_18 113.5(10) . . ?
C33_18 C34_18 C35_18 119.1(12) . . ?
C33_18 C34_18 C54_18 122.6(13) . . ?
C35_18 C34_18 C54_18 110.1(10) . . ?
C16_18 C35_18 C34_18 123.6(12) . . ?
C16_18 C35_18 C36_18 118.0(11) . . ?
C34_18 C35_18 C36_18 107.4(10) . . ?
C37_18 C36_18 C55_18 124.9(12) . . ?
C37_18 C36_18 C35_18 116.7(12) . . ?
C55_18 C36_18 C35_18 107.2(10) . . ?
C36_18 C37_18 C18_18 124.9(12) . . ?
C36_18 C37_18 C38_18 116.0(11) . . ?
C18_18 C37_18 C38_18 107.8(10) . . ?
C57_18 C38_18 C39_18 125.2(14) . . ?
C57_18 C38_18 C37_18 117.2(12) . . ?
C39_18 C38_18 C37_18 106.2(10) . . ?
C40_18 C39_18 C19_18 125.6(14) . . ?
C40_18 C39_18 C38_18 107.6(13) . . ?
C19_18 C39_18 C38_18 111.0(11) . . ?
C41_18 C40_18 C39_18 104.5(14) . . ?
C41_18 C40_18 C59_18 122.0(13) . . ?
C39_18 C40_18 C59_18 126.6(13) . . ?
C40_18 C41_18 C42_18 109.9(13) . . ?
C40_18 C41_18 C21_18 129.3(12) . . ?
C42_18 C41_18 C21_18 108.2(10) . . ?
C43_18 C42_18 C41_18 126.7(13) . . ?
C43_18 C42_18 C23_18 117.1(11) . . ?
C41_18 C42_18 C23_18 106.5(10) . . ?
C42_18 C43_18 C60_18 126.0(12) . . ?
C42_18 C43_18 C44_18 121.9(12) . . ?
C60_18 C43_18 C44_18 105.5(10) . . ?
C45_18 C44_18 C43_18 121.2(12) . . ?
C45_18 C44_18 C62_18 115.7(12) . . ?
C43_18 C44_18 C62_18 111.9(11) . . ?
C44_18 C45_18 C24_18 116.4(12) . . ?
C44_18 C45_18 C46_18 126.6(12) . . ?
C24_18 C45_18 C46_18 107.4(10) . . ?
C47_18 C46_18 C26_18 120.3(12) . . ?
C47_18 C46_18 C45_18 119.0(12) . . ?
C26_18 C46_18 C45_18 107.8(10) . . ?
C46_18 C47_18 C48_18 117.6(12) . . ?
C46_18 C47_18 C63_18 116.8(12) . . ?
C48_18 C47_18 C63_18 113.1(10) . . ?
C28_18 C48_18 C49_18 124.9(13) . . ?
C28_18 C48_18 C47_18 121.8(12) . . ?
C49_18 C48_18 C47_18 102.0(10) . . ?
C50_18 C49_18 C48_18 108.8(12) . . ?
C50_18 C49_18 C64_18 128.2(13) . . ?
C48_18 C49_18 C64_18 112.7(11) . . ?
C49_18 C50_18 C51_18 99.2(14) . . ?
C49_18 C50_18 C30_18 123.9(13) . . ?
C51_18 C50_18 C30_18 121.0(12) . . ?
C50_18 C51_18 C66_18 133.9(13) . . ?
C50_18 C51_18 C52_18 111.1(12) . . ?
C66_18 C51_18 C52_18 110.3(11) . . ?
C32_18 C52_18 C51_18 123.0(12) . . ?
C32_18 C52_18 C53_18 121.5(12) . . ?
C51_18 C52_18 C53_18 104.8(10) . . ?
C54_18 C53_18 C52_18 120.9(12) . . ?
C54_18 C53_18 C67_18 120.9(12) . . ?
C52_18 C53_18 C67_18 110.1(11) . . ?
C53_18 C54_18 C55_18 118.0(14) . . ?
C53_18 C54_18 C34_18 117.1(14) . . ?
C55_18 C54_18 C34_18 105.1(11) . . ?
C56_18 C55_18 C36_18 119.7(13) . . ?
C56_18 C55_18 C54_18 121.5(13) . . ?
C36_18 C55_18 C54_18 109.5(10) . . ?
C55_18 C56_18 C57_18 115.5(13) . . ?
C55_18 C56_18 C68_18 120.0(13) . . ?
C57_18 C56_18 C68_18 112.8(12) . . ?
C38_18 C57_18 C58_18 127.4(13) . . ?
C38_18 C57_18 C56_18 126.1(13) . . ?
C58_18 C57_18 C56_18 102.8(10) . . ?
C59_18 C58_18 C69_18 132.1(14) . . ?
C59_18 C58_18 C57_18 108.0(13) . . ?
C69_18 C58_18 C57_18 111.3(11) . . ?
C59_18 C58_18 C60_18 41.7(8) . . ?
C69_18 C58_18 C60_18 90.6(10) . . ?
C57_18 C58_18 C60_18 141.7(13) . . ?
C58_18 C59_18 C60_18 97.1(14) . . ?
C58_18 C59_18 C40_18 124.7(13) . . ?
C60_18 C59_18 C40_18 127.7(14) . . ?
C59_18 C60_18 C43_18 107.7(12) . . ?
C59_18 C60_18 C61_18 132.9(13) . . ?
C43_18 C60_18 C61_18 108.2(10) . . ?
C59_18 C60_18 C58_18 41.2(7) . . ?
C43_18 C60_18 C58_18 139.7(11) . . ?
C61_18 C60_18 C58_18 92.2(9) . . ?
C70_18 C61_18 C62_18 111.9(13) . . ?
C70_18 C61_18 C60_18 126.6(12) . . ?
C62_18 C61_18 C60_18 111.0(10) . . ?
C63_18 C62_18 C61_18 127.7(12) . . ?
C63_18 C62_18 C44_18 118.1(12) . . ?
C61_18 C62_18 C44_18 103.3(10) . . ?
C62_18 C63_18 C64_18 121.4(12) . . ?
C62_18 C63_18 C47_18 123.7(12) . . ?
C64_18 C63_18 C47_18 103.5(10) . . ?
C65_18 C64_18 C63_18 110.9(13) . . ?
C65_18 C64_18 C49_18 129.5(12) . . ?
C63_18 C64_18 C49_18 108.5(10) . . ?
C66_18 C65_18 C64_18 101.0(13) . . ?
C66_18 C65_18 C70_18 122.3(13) . . ?
C64_18 C65_18 C70_18 126.7(14) . . ?
C65_18 C66_18 C51_18 126.8(14) . . ?
C65_18 C66_18 C67_18 112.1(13) . . ?
C51_18 C66_18 C67_18 109.9(11) . . ?
C68_18 C67_18 C66_18 125.7(14) . . ?
C68_18 C67_18 C53_18 120.2(13) . . ?
C66_18 C67_18 C53_18 104.7(11) . . ?
C67_18 C68_18 C69_18 123.4(14) . . ?
C67_18 C68_18 C56_18 118.7(13) . . ?
C69_18 C68_18 C56_18 103.0(11) . . ?
C70_18 C69_18 C58_18 129.7(14) . . ?
C70_18 C69_18 C68_18 110.8(13) . . ?
C58_18 C69_18 C68_18 109.6(11) . . ?
C61_18 C70_18 C69_18 100.2(14) . . ?
C61_18 C70_18 C65_18 120.8(13) . . ?
C69_18 C70_18 C65_18 124.0(14) . . ?
O2 S1 O4 115.2(13) . . ?
O2 S1 O3 132.9(12) . . ?
O4 S1 O3 100.6(13) . . ?
O2 S1 C5 107.4(8) . . ?
O4 S1 C5 99.9(11) . . ?
O3 S1 C5 94.7(9) . . ?
F7 C5 F8 110.0(9) . . ?
F7 C5 F6 122.8(12) . . ?
F8 C5 F6 115.3(11) . . ?
F7 C5 S1 111.7(11) . . ?
F8 C5 S1 108.0(11) . . ?
F6 C5 S1 85.7(7) . . ?
 
_refine_diff_density_max    1.411
_refine_diff_density_min   -1.120
_refine_diff_density_rms    0.120



