 
data_CH323_p_1
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic
;
 PCl{N[3,5-C6H2(iPr)3]2C6H3}*hex
;
_publ_contact_author
;
 Prof. J. M. Goicoechea           
 Department of Chemistry
 Indiana University 
 800 East Kirkwood Ave.
 Bloomington, IN
 47401
 USA
;   
_publ_contact_author_phone      '+1 (812) 322-3727'
_contact_author_fax             '+1 (812) 855-8300'
_publ_contact_author_email      'jgoicoec@iu.edu'
_chemical_name_common           .
_chemical_melting_point         .
_chemical_formula_moiety        
 'C78 H101 Cl N P, C6 H14'
_chemical_formula_sum
 'C84 H115 Cl N P' 
_chemical_formula_weight          1205.18

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.2955   0.4335
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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'
 
_cell_length_a                    10.8284(2)
_cell_length_b                    17.3676(4)
_cell_length_c                    21.7267(4)
_cell_angle_alpha                 76.291(2)
_cell_angle_beta                  89.186(2)
_cell_angle_gamma                 81.360(2)
_cell_volume                      3923.57(14)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     28763
_cell_measurement_theta_min       4.0950
_cell_measurement_theta_max      76.0810
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.020          
_exptl_crystal_F_000              1316
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.050
_exptl_absorpt_coefficient_mu     0.913
_shelx_estimated_absorpt_T_min    0.914
_shelx_estimated_absorpt_T_max    0.956
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.91449
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    .
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_detector                  'CCD plate'
_diffrn_detector_type             Atlas
_diffrn_detector_area_resol_mean  10.5035
_diffrn_reflns_number             86968
_diffrn_reflns_av_unetI/netI      0.0219
_diffrn_reflns_av_R_equivalents   0.0380
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          3.748
_diffrn_reflns_theta_max          76.586
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.988
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.988
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.988
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              16297
_reflns_number_gt                 12781
_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        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.1404P)²+2.3312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmal
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          16297
_refine_ls_number_parameters      918
_refine_ls_number_restraints      1082
_refine_ls_R_factor_all           0.0935
_refine_ls_R_factor_gt            0.0775
_refine_ls_wR_factor_ref          0.2476
_refine_ls_wR_factor_gt           0.2289
_refine_ls_goodness_of_fit_ref    1.041
_refine_ls_restrained_S_all       1.034
_refine_ls_shift/su_max           0.003
_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
P1 P 0.64044(8) 0.44583(5) 0.28595(4) 0.0637(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6171(3) 0.3537(2) 0.2415(2) 0.1095(12) Uani 0.679(9) 1 d . U P A 1
Cl1A Cl 0.5579(9) 0.3974(7) 0.2214(3) 0.126(3) Uani 0.321(9) 1 d . U P A 2
N1 N 0.73022(18) 0.49755(11) 0.25120(9) 0.0406(4) Uani 1 1 d . . . . .
C1 C 0.79134(18) 0.51416(12) 0.19267(9) 0.0311(4) Uani 1 1 d . . . . .
C2 C 0.89706(19) 0.46301(12) 0.18067(9) 0.0317(4) Uani 1 1 d . . . . .
C3 C 0.9486(2) 0.48069(13) 0.12067(10) 0.0386(5) Uani 1 1 d . . . . .
H3 H 1.020211 0.446675 0.111557 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8979(2) 0.54661(15) 0.07417(11) 0.0451(5) Uani 1 1 d . . . . .
H4 H 0.933511 0.556939 0.033374 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7948(2) 0.59762(14) 0.08721(10) 0.0402(5) Uani 1 1 d . . . . .
H5 H 0.760505 0.643023 0.055217 0.048 Uiso 1 1 calc R U . . .
C6 C 0.74119(19) 0.58306(12) 0.14659(9) 0.0320(4) Uani 1 1 d . . . . .
C7 C 0.95255(17) 0.39125(12) 0.22952(9) 0.0299(4) Uani 1 1 d . . . . .
C8 C 0.97515(18) 0.39598(12) 0.29169(10) 0.0317(4) Uani 1 1 d . . . . .
H8 H 0.957005 0.446252 0.302616 0.038 Uiso 1 1 calc R U . . .
C9 C 1.02383(18) 0.32810(13) 0.33776(9) 0.0316(4) Uani 1 1 d . . . . .
C10 C 1.05162(17) 0.25499(12) 0.32095(10) 0.0322(4) Uani 1 1 d . . . . .
H10 H 1.083689 0.208298 0.352307 0.039 Uiso 1 1 calc R U . . .
C11 C 1.03331(17) 0.24899(12) 0.25905(10) 0.0303(4) Uani 1 1 d . . . . .
C12 C 0.98318(17) 0.31758(12) 0.21394(9) 0.0307(4) Uani 1 1 d . . . . .
H12 H 0.969626 0.313969 0.171678 0.037 Uiso 1 1 calc R U . . .
C13 C 1.04625(19) 0.33378(13) 0.40425(10) 0.0350(4) Uani 1 1 d . . . . .
C14 C 0.9497(2) 0.32698(15) 0.44781(11) 0.0412(5) Uani 1 1 d . . . . .
C15 C 0.9744(2) 0.33097(17) 0.50970(11) 0.0484(6) Uani 1 1 d . . . . .
H15 H 0.909560 0.326214 0.539644 0.058 Uiso 1 1 calc R U . . .
C16 C 1.0915(3) 0.34173(18) 0.52885(12) 0.0528(6) Uani 1 1 d . . . . .
C17 C 1.1835(2) 0.34910(19) 0.48514(12) 0.0546(6) Uani 1 1 d . . . . .
H17 H 1.263404 0.357076 0.497701 0.065 Uiso 1 1 calc R U . . .
C18 C 1.1642(2) 0.34530(16) 0.42282(11) 0.0440(5) Uani 1 1 d . . . . .
C19 C 0.8200(2) 0.3157(2) 0.42902(12) 0.0566(7) Uani 1 1 d . . . . .
H19 H 0.816272 0.323911 0.381903 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7211(3) 0.3778(4) 0.4473(2) 0.1057(16) Uani 1 1 d . . . . .
H20A H 0.730957 0.431302 0.422126 0.158 Uiso 1 1 calc R U . . .
H20B H 0.730834 0.375898 0.492401 0.158 Uiso 1 1 calc R U . . .
H20C H 0.637920 0.366249 0.439026 0.158 Uiso 1 1 calc R U . . .
C21 C 0.7920(5) 0.2335(3) 0.4580(3) 0.1191(18) Uani 1 1 d . . . . .
H21A H 0.706765 0.229452 0.446010 0.179 Uiso 1 1 calc R U . . .
H21B H 0.799632 0.223049 0.504258 0.179 Uiso 1 1 calc R U . . .
H21C H 0.851307 0.193994 0.442847 0.179 Uiso 1 1 calc R U . . .
C22 C 1.1172(3) 0.3469(2) 0.59683(14) 0.0704(9) Uani 1 1 d . . . . .
H22 H 1.209733 0.343259 0.601855 0.084 Uiso 1 1 calc R U . . .
C23 C 1.0599(6) 0.4263(3) 0.60758(18) 0.1032(15) Uani 1 1 d . . . . .
H23A H 1.092973 0.469195 0.577182 0.155 Uiso 1 1 calc R U . . .
H23B H 1.080047 0.428849 0.650804 0.155 Uiso 1 1 calc R U . . .
H23C H 0.968985 0.432857 0.601795 0.155 Uiso 1 1 calc R U . . .
C24 C 1.0782(4) 0.2787(3) 0.64606(14) 0.0820(11) Uani 1 1 d . . . . .
H24A H 1.119088 0.227668 0.638382 0.123 Uiso 1 1 calc R U . . .
H24B H 0.987313 0.281231 0.643613 0.123 Uiso 1 1 calc R U . . .
H24C H 1.102691 0.282864 0.688267 0.123 Uiso 1 1 calc R U . . .
C25 C 1.2706(2) 0.3556(2) 0.37614(13) 0.0566(7) Uani 1 1 d . . . . .
H25 H 1.241172 0.347257 0.335098 0.068 Uiso 1 1 calc R U . . .
C26 C 1.3015(4) 0.4408(3) 0.3638(2) 0.0960(13) Uani 1 1 d . . . . .
H26A H 1.227009 0.479184 0.346851 0.144 Uiso 1 1 calc R U . . .
H26B H 1.368548 0.446930 0.333064 0.144 Uiso 1 1 calc R U . . .
H26C H 1.328705 0.451037 0.403562 0.144 Uiso 1 1 calc R U . . .
C27 C 1.3871(3) 0.2946(3) 0.39823(18) 0.0813(10) Uani 1 1 d . . . . .
H27A H 1.365750 0.240325 0.406104 0.122 Uiso 1 1 calc R U . . .
H27B H 1.420344 0.303188 0.437401 0.122 Uiso 1 1 calc R U . . .
H27C H 1.450297 0.301162 0.365412 0.122 Uiso 1 1 calc R U . . .
C28 C 1.06683(18) 0.17071(12) 0.24070(10) 0.0324(4) Uani 1 1 d . . . . .
C29 C 0.97329(19) 0.12652(13) 0.23175(11) 0.0374(5) Uani 1 1 d . . . . .
C30 C 1.0065(2) 0.05482(14) 0.21329(13) 0.0474(6) Uani 1 1 d . . . . .
H30 H 0.942760 0.025030 0.207301 0.057 Uiso 1 1 calc R U . . .
C31 C 1.1300(2) 0.02543(15) 0.20335(15) 0.0542(6) Uani 1 1 d . . . . .
C32 C 1.2208(2) 0.07021(16) 0.21258(16) 0.0554(7) Uani 1 1 d . . . . .
H32 H 1.305737 0.050964 0.206131 0.066 Uiso 1 1 calc R U . . .
C33 C 1.1923(2) 0.14268(14) 0.23103(12) 0.0425(5) Uani 1 1 d . . . . .
C34 C 0.8361(2) 0.15411(14) 0.24310(13) 0.0447(5) Uani 1 1 d . . . . .
H34 H 0.828212 0.209489 0.250117 0.054 Uiso 1 1 calc R U . . .
C35 C 0.7536(3) 0.1571(2) 0.18613(18) 0.0713(9) Uani 1 1 d . . . . .
H35A H 0.784616 0.190975 0.148171 0.107 Uiso 1 1 calc R U . . .
H35B H 0.667607 0.179499 0.193467 0.107 Uiso 1 1 calc R U . . .
H35C H 0.755571 0.102784 0.180100 0.107 Uiso 1 1 calc R U . . .
C36 C 0.7909(3) 0.1001(3) 0.30177(18) 0.0819(11) Uani 1 1 d . . . . .
H36A H 0.701204 0.116476 0.306286 0.123 Uiso 1 1 calc R U . . .
H36B H 0.836265 0.104459 0.339198 0.123 Uiso 1 1 calc R U . . .
H36C H 0.805856 0.044450 0.297768 0.123 Uiso 1 1 calc R U . . .
C37 C 1.1632(3) -0.05454(18) 0.1841(2) 0.0745(10) Uani 1 1 d . . . . .
H37 H 1.254996 -0.062713 0.176369 0.089 Uiso 1 1 calc R U . . .
C38 C 1.0958(5) -0.0545(2) 0.1239(2) 0.0983(13) Uani 1 1 d . . . . .
H38A H 1.118998 -0.011922 0.089355 0.148 Uiso 1 1 calc R U . . .
H38B H 1.005404 -0.044996 0.129915 0.148 Uiso 1 1 calc R U . . .
H38C H 1.119131 -0.106461 0.113316 0.148 Uiso 1 1 calc R U . . .
C39 C 1.1356(4) -0.12367(19) 0.2366(2) 0.0870(12) Uani 1 1 d . . . . .
H39A H 1.188882 -0.127993 0.273751 0.130 Uiso 1 1 calc R U . . .
H39B H 1.152298 -0.173534 0.222245 0.130 Uiso 1 1 calc R U . . .
H39C H 1.047621 -0.114301 0.248011 0.130 Uiso 1 1 calc R U . . .
C40 C 1.2966(2) 0.18962(18) 0.23901(15) 0.0551(7) Uani 1 1 d . . . . .
H40 H 1.258741 0.238705 0.252945 0.066 Uiso 1 1 calc R U . . .
C41 C 1.3613(5) 0.2157(4) 0.1774(2) 0.1133(17) Uani 1 1 d . . . . .
H41A H 1.302979 0.254588 0.147138 0.170 Uiso 1 1 calc R U . . .
H41B H 1.389516 0.168920 0.160123 0.170 Uiso 1 1 calc R U . . .
H41C H 1.433462 0.240488 0.184838 0.170 Uiso 1 1 calc R U . . .
C42 C 1.3924(4) 0.1408(3) 0.2891(3) 0.1040(15) Uani 1 1 d . . . . .
H42A H 1.350758 0.124559 0.329463 0.156 Uiso 1 1 calc R U . . .
H42B H 1.456141 0.173356 0.294381 0.156 Uiso 1 1 calc R U . . .
H42C H 1.431926 0.092954 0.275824 0.156 Uiso 1 1 calc R U . . .
C43 C 0.63318(19) 0.63915(12) 0.16150(9) 0.0310(4) Uani 1 1 d . . . . .
C44 C 0.64220(18) 0.67435(12) 0.21245(9) 0.0319(4) Uani 1 1 d . . . . .
H44 H 0.716657 0.661287 0.237766 0.038 Uiso 1 1 calc R U . . .
C45 C 0.54389(18) 0.72820(12) 0.22670(9) 0.0298(4) Uani 1 1 d . . . . .
C46 C 0.43486(18) 0.74627(12) 0.18933(9) 0.0311(4) Uani 1 1 d . . . . .
H46 H 0.367097 0.782808 0.198892 0.037 Uiso 1 1 calc R U . . .
C47 C 0.42317(19) 0.71194(12) 0.13835(9) 0.0312(4) Uani 1 1 d . . . . .
C48 C 0.52321(19) 0.65838(12) 0.12487(9) 0.0320(4) Uani 1 1 d . . . . .
H48 H 0.516376 0.634591 0.090180 0.038 Uiso 1 1 calc R U . . .
C49 C 0.55484(18) 0.76815(12) 0.27995(9) 0.0314(4) Uani 1 1 d . . . . .
C50 C 0.51845(19) 0.73326(14) 0.34095(10) 0.0369(4) Uani 1 1 d . . . . .
C51 C 0.5282(2) 0.77291(17) 0.38900(11) 0.0467(5) Uani 1 1 d . . . . .
H51 H 0.503000 0.749507 0.430424 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5734(3) 0.84548(17) 0.37835(13) 0.0518(6) Uani 1 1 d . . . . .
C53 C 0.6093(2) 0.87862(15) 0.31769(12) 0.0476(6) Uani 1 1 d . . . . .
H53 H 0.640982 0.928102 0.309713 0.057 Uiso 1 1 calc R U . . .
C54 C 0.6003(2) 0.84153(13) 0.26776(10) 0.0375(4) Uani 1 1 d . . . . .
C55 C 0.4645(2) 0.65529(15) 0.35454(11) 0.0429(5) Uani 1 1 d . . . . .
H55 H 0.486441 0.629413 0.318522 0.052 Uiso 1 1 calc R U . . .
C56 C 0.5177(3) 0.59582(18) 0.41540(14) 0.0582(7) Uani 1 1 d . . . . .
H56A H 0.484018 0.545490 0.419921 0.087 Uiso 1 1 calc R U . . .
H56B H 0.494048 0.618451 0.451901 0.087 Uiso 1 1 calc R U . . .
H56C H 0.608935 0.585441 0.413363 0.087 Uiso 1 1 calc R U . . .
C57 C 0.3214(3) 0.67247(19) 0.35648(15) 0.0621(8) Uani 1 1 d . . . . .
H57A H 0.287995 0.621707 0.368307 0.093 Uiso 1 1 calc R U . . .
H57B H 0.288008 0.702659 0.314591 0.093 Uiso 1 1 calc R U . . .
H57C H 0.296991 0.704007 0.387776 0.093 Uiso 1 1 calc R U . . .
C58 C 0.5852(4) 0.8867(2) 0.43246(16) 0.0770(10) Uani 1 1 d D . . . .
H58 H 0.538431 0.859191 0.469131 0.092 Uiso 0.680(7) 1 calc R U P B 1
H58A H 0.569627 0.940354 0.401920 0.092 Uiso 0.320(7) 1 calc R U P B 2
C59 C 0.7194(8) 0.8756(7) 0.4529(9) 0.094(3) Uani 0.680(7) 1 d D . P B 1
H59A H 0.749770 0.818352 0.469196 0.141 Uiso 0.680(7) 1 calc R U P B 1
H59B H 0.727055 0.903967 0.486367 0.141 Uiso 0.680(7) 1 calc R U P B 1
H59C H 0.769108 0.897241 0.416689 0.141 Uiso 0.680(7) 1 calc R U P B 1
C60 C 0.5265(8) 0.9748(4) 0.4146(3) 0.1007(18) Uani 0.680(7) 1 d D . P B 1
H60A H 0.437601 0.978885 0.404162 0.151 Uiso 0.680(7) 1 calc R U P B 1
H60B H 0.568665 1.003063 0.377772 0.151 Uiso 0.680(7) 1 calc R U P B 1
H60C H 0.535438 0.999056 0.450362 0.151 Uiso 0.680(7) 1 calc R U P B 1
C59A C 0.7074(16) 0.9012(18) 0.448(2) 0.094(3) Uani 0.320(7) 1 d D . P B 2
H59D H 0.769692 0.855119 0.444708 0.141 Uiso 0.320(7) 1 calc R U P B 2
H59E H 0.708480 0.909018 0.490867 0.141 Uiso 0.320(7) 1 calc R U P B 2
H59F H 0.727300 0.949382 0.417773 0.141 Uiso 0.320(7) 1 calc R U P B 2
C60A C 0.4661(12) 0.9034(9) 0.4609(6) 0.1007(18) Uani 0.320(7) 1 d D . P B 2
H60D H 0.423605 0.856200 0.467828 0.151 Uiso 0.320(7) 1 calc R U P B 2
H60E H 0.414651 0.948936 0.432544 0.151 Uiso 0.320(7) 1 calc R U P B 2
H60F H 0.479126 0.916555 0.501507 0.151 Uiso 0.320(7) 1 calc R U P B 2
C61 C 0.6402(2) 0.88099(14) 0.20207(11) 0.0434(5) Uani 1 1 d . . . . .
H61 H 0.622141 0.847538 0.172598 0.052 Uiso 1 1 calc R U . . .
C62 C 0.7787(3) 0.8854(3) 0.20018(17) 0.0809(11) Uani 1 1 d . . . . .
H62A H 0.799443 0.915456 0.158165 0.121 Uiso 1 1 calc R U . . .
H62B H 0.825710 0.830999 0.208789 0.121 Uiso 1 1 calc R U . . .
H62C H 0.800554 0.912457 0.232346 0.121 Uiso 1 1 calc R U . . .
C63 C 0.5677(4) 0.9648(2) 0.17776(18) 0.0798(10) Uani 1 1 d . . . . .
H63A H 0.478388 0.961596 0.175473 0.120 Uiso 1 1 calc R U . . .
H63B H 0.596410 0.988408 0.135466 0.120 Uiso 1 1 calc R U . . .
H63C H 0.581726 0.998356 0.206687 0.120 Uiso 1 1 calc R U . . .
C64 C 0.30652(19) 0.73575(13) 0.09768(10) 0.0339(4) Uani 1 1 d . . . . .
C65 C 0.1995(2) 0.70049(15) 0.11654(11) 0.0412(5) Uani 1 1 d . . . . .
C66 C 0.0919(2) 0.72725(18) 0.07732(13) 0.0511(6) Uani 1 1 d . . . . .
H66 H 0.018744 0.703800 0.089281 0.061 Uiso 1 1 calc R U . . .
C67 C 0.0889(2) 0.78667(17) 0.02180(12) 0.0508(6) Uani 1 1 d . . . . .
C68 C 0.1945(3) 0.81981(16) 0.00501(11) 0.0495(6) Uani 1 1 d . . . . .
H68 H 0.193309 0.860537 -0.032974 0.059 Uiso 1 1 calc R U . . .
C69 C 0.3040(2) 0.79585(15) 0.04181(11) 0.0435(5) Uani 1 1 d . . . . .
C70 C 0.2011(3) 0.63473(19) 0.17657(13) 0.0579(7) Uani 1 1 d . . . . .
H70 H 0.264026 0.643207 0.206578 0.069 Uiso 1 1 calc R U . . .
C71 C 0.2430(4) 0.5528(2) 0.1626(2) 0.0823(11) Uani 1 1 d . . . . .
H71A H 0.242465 0.510921 0.201733 0.123 Uiso 1 1 calc R U . . .
H71B H 0.327640 0.550732 0.145932 0.123 Uiso 1 1 calc R U . . .
H71C H 0.185666 0.544287 0.131203 0.123 Uiso 1 1 calc R U . . .
C72 C 0.0754(3) 0.6364(2) 0.20936(16) 0.0742(9) Uani 1 1 d . . . . .
H72A H 0.084216 0.597173 0.250303 0.111 Uiso 1 1 calc R U . . .
H72B H 0.013498 0.623008 0.182706 0.111 Uiso 1 1 calc R U . . .
H72C H 0.047813 0.690102 0.216106 0.111 Uiso 1 1 calc R U . . .
C73 C -0.0284(3) 0.8166(2) -0.02050(16) 0.0715(9) Uani 1 1 d . . . . .
H73 H -0.009437 0.863336 -0.054132 0.086 Uiso 1 1 calc R U . . .
C74 C -0.0565(3) 0.7556(3) -0.05346(17) 0.0857(11) Uani 1 1 d . . . . .
H74A H 0.017565 0.737906 -0.075853 0.129 Uiso 1 1 calc R U . . .
H74B H -0.125733 0.778834 -0.083971 0.129 Uiso 1 1 calc R U . . .
H74C H -0.080060 0.709543 -0.022362 0.129 Uiso 1 1 calc R U . . .
C75 C -0.1384(3) 0.8478(3) 0.0155(2) 0.0998(15) Uani 1 1 d . . . . .
H75A H -0.117453 0.892153 0.032063 0.150 Uiso 1 1 calc R U . . .
H75B H -0.157077 0.804572 0.050767 0.150 Uiso 1 1 calc R U . . .
H75C H -0.211510 0.866800 -0.013082 0.150 Uiso 1 1 calc R U . . .
C76 C 0.4166(3) 0.8371(2) 0.02140(14) 0.0683(8) Uani 1 1 d . . . . .
H76 H 0.483673 0.814511 0.054700 0.082 Uiso 1 1 calc R U . . .
C77 C 0.4681(4) 0.8267(3) -0.0394(2) 0.0984(13) Uani 1 1 d . . . . .
H77A H 0.543091 0.852528 -0.047805 0.148 Uiso 1 1 calc R U . . .
H77B H 0.405709 0.851236 -0.073354 0.148 Uiso 1 1 calc R U . . .
H77C H 0.489946 0.769375 -0.037739 0.148 Uiso 1 1 calc R U . . .
C78 C 0.3841(8) 0.9273(4) 0.0173(4) 0.166(3) Uani 1 1 d . . . . .
H78A H 0.377007 0.936299 0.060133 0.249 Uiso 1 1 calc R U . . .
H78B H 0.304531 0.948093 -0.005908 0.249 Uiso 1 1 calc R U . . .
H78C H 0.450181 0.954992 -0.004958 0.249 Uiso 1 1 calc R U . . .
C1S C -0.129(5) 1.033(3) 0.618(3) 0.169(8) Uani 0.5 1 d D . P C -1
H1S1 H -0.090056 0.988312 0.651473 0.253 Uiso 0.5 1 d R U P C -1
H1S2 H -0.216446 1.048333 0.627842 0.253 Uiso 0.5 1 d R U P C -1
H1S3 H -0.084196 1.078640 0.613485 0.253 Uiso 0.5 1 d R U P C -1
C2S C -0.124(6) 1.007(5) 0.5570(19) 0.138(5) Uani 0.5 1 d D . P C -1
H2S1 H -0.192735 1.039891 0.528422 0.165 Uiso 0.5 1 calc R U P C -1
H2S2 H -0.139983 0.950383 0.565903 0.165 Uiso 0.5 1 calc R U P C -1
C3S C -0.003(6) 1.012(5) 0.523(2) 0.129(6) Uani 0.5 1 d D . P C -1
H3S1 H 0.009009 1.069213 0.511712 0.155 Uiso 0.5 1 calc R U P C -1
H3S2 H 0.065330 0.982340 0.552938 0.155 Uiso 0.5 1 calc R U P C -1
C4S C 0.006(6) 0.981(5) 0.465(2) 0.129(6) Uani 0.5 1 d D . P C -1
H4S1 H -0.063000 1.010608 0.435382 0.155 Uiso 0.5 1 calc R U P C -1
H4S2 H -0.004749 0.924036 0.476471 0.155 Uiso 0.5 1 calc R U P C -1
C5S C 0.127(6) 0.988(4) 0.4309(19) 0.138(5) Uani 0.5 1 d D . P C -1
H5S1 H 0.129551 1.045243 0.410814 0.165 Uiso 0.5 1 calc R U P C -1
H5S2 H 0.196960 0.969427 0.462296 0.165 Uiso 0.5 1 calc R U P C -1
C6S C 0.147(5) 0.941(3) 0.381(3) 0.169(8) Uani 0.5 1 d D . P C -1
H6S1 H 0.114835 0.890201 0.395912 0.253 Uiso 0.5 1 d R U P C -1
H6S2 H 0.236119 0.930648 0.372841 0.253 Uiso 0.5 1 d R U P C -1
H6S3 H 0.101909 0.971891 0.342018 0.253 Uiso 0.5 1 d R U P C -1
C1T C 0.266(3) 0.621(2) -0.0395(15) 0.163(12) Uani 0.287(7) 1 d D U P D -1
H1T1 H 0.249242 0.629513 0.002964 0.244 Uiso 0.287(7) 1 d R U P D -1
H1T2 H 0.195530 0.599840 -0.054210 0.244 Uiso 0.287(7) 1 d R U P D -1
H1T3 H 0.276404 0.671767 -0.068724 0.244 Uiso 0.287(7) 1 d R U P D -1
C2T C 0.384(2) 0.5655(11) -0.0513(9) 0.132(6) Uani 0.287(7) 1 d D U P D -1
H2T1 H 0.454136 0.595930 -0.063162 0.158 Uiso 0.287(7) 1 calc R U P D -1
H2T2 H 0.368309 0.538750 -0.085303 0.158 Uiso 0.287(7) 1 calc R U P D -1
C3T C 0.410(2) 0.5042(15) 0.0126(11) 0.144(7) Uani 0.287(7) 1 d D U P D -1
H3T1 H 0.387394 0.529541 0.048294 0.173 Uiso 0.287(7) 1 calc R U P D -1
H3T2 H 0.363239 0.458899 0.015558 0.173 Uiso 0.287(7) 1 calc R U P D -1
C4T C 0.552(2) 0.4755(12) 0.0134(12) 0.113(6) Uani 0.287(7) 1 d D U P D -1
H4T1 H 0.581541 0.477418 -0.030214 0.136 Uiso 0.287(7) 1 calc R U P D -1
H4T2 H 0.597818 0.509689 0.032334 0.136 Uiso 0.287(7) 1 calc R U P D -1
C5T C 0.5717(19) 0.3894(10) 0.0534(13) 0.128(6) Uani 0.287(7) 1 d D U P D -1
H5T1 H 0.534886 0.353678 0.031853 0.154 Uiso 0.287(7) 1 calc R U P D -1
H5T2 H 0.533298 0.386411 0.095338 0.154 Uiso 0.287(7) 1 calc R U P D -1
C6T C 0.714(2) 0.3659(16) 0.0604(14) 0.100(7) Uani 0.287(7) 1 d D U P D -1
H6T1 H 0.768031 0.383566 0.024790 0.150 Uiso 0.287(7) 1 d R U P D -1
H6T2 H 0.732151 0.307426 0.075379 0.150 Uiso 0.287(7) 1 d R U P D -1
H6T3 H 0.730015 0.390888 0.094853 0.150 Uiso 0.287(7) 1 d R U P D -1
C1TD C 0.309(4) 0.633(4) -0.0881(16) 0.177(15) Uani 0.213(7) 1 d D U P D -2
H1T4 H 0.364468 0.656139 -0.121296 0.266 Uiso 0.213(7) 1 d R U P D -2
H1T5 H 0.241186 0.674390 -0.082489 0.266 Uiso 0.213(7) 1 d R U P D -2
H1T6 H 0.274825 0.589564 -0.100403 0.266 Uiso 0.213(7) 1 d R U P D -2
C2TD C 0.370(3) 0.5900(17) -0.0235(14) 0.128(8) Uani 0.213(7) 1 d D U P D -2
H2T3 H 0.323948 0.546644 -0.001880 0.153 Uiso 0.213(7) 1 calc R U P D -2
H2T4 H 0.371471 0.628180 0.003745 0.153 Uiso 0.213(7) 1 calc R U P D -2
C3TD C 0.504(3) 0.5551(16) -0.0369(14) 0.143(8) Uani 0.213(7) 1 d D U P D -2
H3T3 H 0.560193 0.596187 -0.041581 0.172 Uiso 0.213(7) 1 calc R U P D -2
H3T4 H 0.506208 0.535360 -0.076070 0.172 Uiso 0.213(7) 1 calc R U P D -2
C4TD C 0.544(4) 0.486(2) 0.0212(17) 0.136(9) Uani 0.213(7) 1 d D U P D -2
H4T3 H 0.554441 0.506465 0.059107 0.163 Uiso 0.213(7) 1 calc R U P D -2
H4T4 H 0.480388 0.449274 0.029862 0.163 Uiso 0.213(7) 1 calc R U P D -2
C5TD C 0.669(3) 0.4408(16) 0.0049(13) 0.118(6) Uani 0.213(7) 1 d D U P D -2
H5T3 H 0.656181 0.412534 -0.028559 0.142 Uiso 0.213(7) 1 calc R U P D -2
H5T4 H 0.728711 0.478577 -0.010091 0.142 Uiso 0.213(7) 1 calc R U P D -2
C6TD C 0.716(3) 0.3809(19) 0.0666(18) 0.099(8) Uani 0.213(7) 1 d D U P D -2
H6T4 H 0.756295 0.387024 0.105020 0.149 Uiso 0.213(7) 1 d R U P D -2
H6T5 H 0.776524 0.350073 0.044143 0.149 Uiso 0.213(7) 1 d R U P D -2
H6T6 H 0.644541 0.352606 0.078282 0.149 Uiso 0.213(7) 1 d R U P D -2
 
 
_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
P1 N1 1.497(2) . ?
P1 Cl1A 2.073(5) . ?
P1 Cl1 2.101(2) . ?
N1 C1 1.414(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.408(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.486(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C43 1.489(3) . ?
C7 C12 1.391(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 C13 1.497(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 C28 1.498(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.394(3) . ?
C14 C19 1.522(3) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.365(4) . ?
C16 C22 1.533(3) . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C25 1.526(4) . ?
C19 C21 1.492(6) . ?
C19 C20 1.520(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.494(6) . ?
C22 C24 1.504(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.523(5) . ?
C25 C26 1.528(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.401(3) . ?
C28 C33 1.403(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.526(3) . ?
C30 C31 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C37 1.535(3) . ?
C32 C33 1.400(3) . ?
C32 H32 0.9500 . ?
C33 C40 1.523(3) . ?
C34 C36 1.516(5) . ?
C34 C35 1.523(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.506(6) . ?
C37 C39 1.511(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.507(5) . ?
C40 C42 1.520(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.394(3) . ?
C43 C44 1.397(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C45 C49 1.498(3) . ?
C46 C47 1.392(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(3) . ?
C47 C64 1.500(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(3) . ?
C49 C54 1.401(3) . ?
C50 C51 1.393(3) . ?
C50 C55 1.518(3) . ?
C51 C52 1.388(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(4) . ?
C52 C58 1.530(3) . ?
C53 C54 1.398(3) . ?
C53 H53 0.9500 . ?
C54 C61 1.517(3) . ?
C55 C56 1.531(3) . ?
C55 C57 1.535(4) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60A 1.441(11) . ?
C58 C59A 1.442(13) . ?
C58 C59 1.497(8) . ?
C58 C60 1.526(7) . ?
C58 H58 1.0000 . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61 C62 1.512(4) . ?
C61 C63 1.523(4) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.398(3) . ?
C64 C65 1.403(3) . ?
C65 C66 1.406(3) . ?
C65 C70 1.515(4) . ?
C66 C67 1.386(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.363(4) . ?
C67 C73 1.529(3) . ?
C68 C69 1.393(3) . ?
C68 H68 0.9500 . ?
C69 C76 1.513(4) . ?
C70 C71 1.525(5) . ?
C70 C72 1.526(4) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.480(5) . ?
C73 C75 1.518(5) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.467(5) . ?
C76 C78 1.534(7) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C1S C2S 1.489(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.497(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.487(7) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.499(8) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.495(9) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C1T C2T 1.533(15) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9799 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.537(15) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.537(15) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T C5T 1.527(15) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5T C6T 1.535(15) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 0.9800 . ?
C1TD C2TD 1.531(15) . ?
C1TD H1T4 0.9800 . ?
C1TD H1T5 0.9800 . ?
C1TD H1T6 0.9800 . ?
C2TD C3TD 1.535(15) . ?
C2TD H2T3 0.9900 . ?
C2TD H2T4 0.9900 . ?
C3TD C4TD 1.540(15) . ?
C3TD H3T3 0.9900 . ?
C3TD H3T4 0.9900 . ?
C4TD C5TD 1.532(15) . ?
C4TD H4T3 0.9900 . ?
C4TD H4T4 0.9900 . ?
C5TD C6TD 1.531(15) . ?
C5TD H5T3 0.9900 . ?
C5TD H5T4 0.9900 . ?
C6TD H6T4 0.9800 . ?
C6TD H6T5 0.9800 . ?
C6TD H6T6 0.9800 . ?
 
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
N1 P1 Cl1A 108.16(18) . . ?
N1 P1 Cl1 111.47(11) . . ?
C1 N1 P1 141.09(18) . . ?
C2 C1 C6 121.24(18) . . ?
C2 C1 N1 121.03(18) . . ?
C6 C1 N1 117.73(18) . . ?
C3 C2 C1 117.97(19) . . ?
C3 C2 C7 120.37(18) . . ?
C1 C2 C7 121.66(18) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.65(19) . . ?
C5 C6 C43 120.93(18) . . ?
C1 C6 C43 120.42(18) . . ?
C12 C7 C8 118.69(18) . . ?
C12 C7 C2 120.13(17) . . ?
C8 C7 C2 121.18(17) . . ?
C9 C8 C7 120.97(18) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 118.97(18) . . ?
C10 C9 C13 120.57(18) . . ?
C8 C9 C13 120.46(18) . . ?
C9 C10 C11 121.25(19) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 118.72(18) . . ?
C10 C11 C28 121.12(18) . . ?
C12 C11 C28 120.16(17) . . ?
C7 C12 C11 121.36(18) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C18 120.19(19) . . ?
C14 C13 C9 119.94(18) . . ?
C18 C13 C9 119.86(19) . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 C19 119.9(2) . . ?
C13 C14 C19 121.6(2) . . ?
C16 C15 C14 121.9(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C22 120.2(2) . . ?
C15 C16 C22 121.4(2) . . ?
C16 C17 C18 122.2(2) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C13 118.9(2) . . ?
C17 C18 C25 119.4(2) . . ?
C13 C18 C25 121.7(2) . . ?
C21 C19 C20 109.9(4) . . ?
C21 C19 C14 112.2(3) . . ?
C20 C19 C14 110.5(3) . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C14 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 111.5(3) . . ?
C23 C22 C16 111.0(3) . . ?
C24 C22 C16 113.1(3) . . ?
C23 C22 H22 106.9 . . ?
C24 C22 H22 106.9 . . ?
C16 C22 H22 106.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C18 112.6(3) . . ?
C27 C25 C26 110.4(3) . . ?
C18 C25 C26 110.3(3) . . ?
C27 C25 H25 107.8 . . ?
C18 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.06(19) . . ?
C29 C28 C11 120.28(17) . . ?
C33 C28 C11 119.64(18) . . ?
C30 C29 C28 119.24(19) . . ?
C30 C29 C34 119.1(2) . . ?
C28 C29 C34 121.63(18) . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 117.6(2) . . ?
C32 C31 C37 121.8(2) . . ?
C30 C31 C37 120.6(2) . . ?
C31 C32 C33 122.5(2) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C28 118.5(2) . . ?
C32 C33 C40 119.7(2) . . ?
C28 C33 C40 121.7(2) . . ?
C36 C34 C35 109.9(3) . . ?
C36 C34 C29 111.0(2) . . ?
C35 C34 C29 111.6(2) . . ?
C36 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C29 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.0(3) . . ?
C38 C37 C31 111.9(3) . . ?
C39 C37 C31 111.0(3) . . ?
C38 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C31 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 109.3(3) . . ?
C41 C40 C33 111.2(3) . . ?
C42 C40 C33 111.5(3) . . ?
C41 C40 H40 108.2 . . ?
C42 C40 H40 108.2 . . ?
C33 C40 H40 108.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 119.04(18) . . ?
C48 C43 C6 121.23(17) . . ?
C44 C43 C6 119.72(17) . . ?
C45 C44 C43 121.01(18) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 118.76(17) . . ?
C44 C45 C49 121.15(17) . . ?
C46 C45 C49 120.08(17) . . ?
C47 C46 C45 121.46(18) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 118.70(17) . . ?
C46 C47 C64 119.73(18) . . ?
C48 C47 C64 121.52(17) . . ?
C47 C48 C43 121.03(18) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C50 C49 C54 120.32(18) . . ?
C50 C49 C45 120.46(18) . . ?
C54 C49 C45 119.21(18) . . ?
C51 C50 C49 118.7(2) . . ?
C51 C50 C55 120.2(2) . . ?
C49 C50 C55 121.05(19) . . ?
C52 C51 C50 122.2(2) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C53 C52 C51 118.0(2) . . ?
C53 C52 C58 121.1(3) . . ?
C51 C52 C58 120.8(3) . . ?
C52 C53 C54 122.0(2) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C49 118.8(2) . . ?
C53 C54 C61 119.7(2) . . ?
C49 C54 C61 121.56(19) . . ?
C50 C55 C56 113.4(2) . . ?
C50 C55 C57 110.2(2) . . ?
C56 C55 C57 110.5(2) . . ?
C50 C55 H55 107.5 . . ?
C56 C55 H55 107.5 . . ?
C57 C55 H55 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60A C58 C59A 130.7(15) . . ?
C59 C58 C60 112.4(6) . . ?
C60A C58 C52 111.3(5) . . ?
C59A C58 C52 117.9(14) . . ?
C59 C58 C52 109.6(5) . . ?
C60 C58 C52 111.8(3) . . ?
C59 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C52 C58 H58 107.6 . . ?
C60A C58 H58A 90.3 . . ?
C59A C58 H58A 90.3 . . ?
C52 C58 H58A 90.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C59A H59D 109.5 . . ?
C58 C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C58 C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C58 C60A H60D 109.5 . . ?
C58 C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C58 C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C62 C61 C54 111.9(2) . . ?
C62 C61 C63 109.3(3) . . ?
C54 C61 C63 111.9(2) . . ?
C62 C61 H61 107.9 . . ?
C54 C61 H61 107.9 . . ?
C63 C61 H61 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 120.2(2) . . ?
C69 C64 C47 119.2(2) . . ?
C65 C64 C47 120.53(19) . . ?
C64 C65 C66 117.8(2) . . ?
C64 C65 C70 120.9(2) . . ?
C66 C65 C70 121.4(2) . . ?
C67 C66 C65 122.3(2) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C68 C67 C66 118.4(2) . . ?
C68 C67 C73 119.2(3) . . ?
C66 C67 C73 122.4(3) . . ?
C67 C68 C69 122.1(2) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C68 C69 C64 119.3(2) . . ?
C68 C69 C76 119.3(2) . . ?
C64 C69 C76 121.4(2) . . ?
C65 C70 C71 110.4(3) . . ?
C65 C70 C72 112.8(3) . . ?
C71 C70 C72 110.5(3) . . ?
C65 C70 H70 107.6 . . ?
C71 C70 H70 107.6 . . ?
C72 C70 H70 107.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C75 113.3(3) . . ?
C74 C73 C67 111.6(3) . . ?
C75 C73 C67 111.7(3) . . ?
C74 C73 H73 106.6 . . ?
C75 C73 H73 106.6 . . ?
C67 C73 H73 106.6 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C69 114.8(3) . . ?
C77 C76 C78 108.1(4) . . ?
C69 C76 C78 110.2(4) . . ?
C77 C76 H76 107.8 . . ?
C69 C76 H76 107.8 . . ?
C78 C76 H76 107.8 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C2S C1S H1S1 109.1 . . ?
C2S C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.8 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 114.5(8) . . ?
C1S C2S H2S1 108.6 . . ?
C3S C2S H2S1 108.6 . . ?
C1S C2S H2S2 108.6 . . ?
C3S C2S H2S2 108.6 . . ?
H2S1 C2S H2S2 107.6 . . ?
C4S C3S C2S 115.3(7) . . ?
C4S C3S H3S1 108.5 . . ?
C2S C3S H3S1 108.5 . . ?
C4S C3S H3S2 108.5 . . ?
C2S C3S H3S2 108.4 . . ?
H3S1 C3S H3S2 107.5 . . ?
C3S C4S C5S 115.0(7) . . ?
C3S C4S H4S1 108.5 . . ?
C5S C4S H4S1 108.5 . . ?
C3S C4S H4S2 108.5 . . ?
C5S C4S H4S2 108.5 . . ?
H4S1 C4S H4S2 107.5 . . ?
C6S C5S C4S 114.1(8) . . ?
C6S C5S H5S1 108.7 . . ?
C4S C5S H5S1 108.7 . . ?
C6S C5S H5S2 108.7 . . ?
C4S C5S H5S2 108.7 . . ?
H5S1 C5S H5S2 107.6 . . ?
C5S C6S H6S1 109.3 . . ?
C5S C6S H6S2 109.6 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C2T C1T H1T1 120.3 . . ?
C2T C1T H1T2 105.7 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 101.9 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C1T C2T C3T 103.9(15) . . ?
C1T C2T H2T1 111.0 . . ?
C3T C2T H2T1 111.0 . . ?
C1T C2T H2T2 111.0 . . ?
C3T C2T H2T2 111.0 . . ?
H2T1 C2T H2T2 109.0 . . ?
C4T C3T C2T 104.6(16) . . ?
C4T C3T H3T1 110.8 . . ?
C2T C3T H3T1 110.8 . . ?
C4T C3T H3T2 110.8 . . ?
C2T C3T H3T2 110.8 . . ?
H3T1 C3T H3T2 108.9 . . ?
C5T C4T C3T 105.8(16) . . ?
C5T C4T H4T1 110.6 . . ?
C3T C4T H4T1 110.6 . . ?
C5T C4T H4T2 110.6 . . ?
C3T C4T H4T2 110.6 . . ?
H4T1 C4T H4T2 108.7 . . ?
C4T C5T C6T 104.7(15) . . ?
C4T C5T H5T1 110.8 . . ?
C6T C5T H5T1 110.8 . . ?
C4T C5T H5T2 110.8 . . ?
C6T C5T H5T2 110.8 . . ?
H5T1 C5T H5T2 108.9 . . ?
C5T C6T H6T1 120.5 . . ?
C5T C6T H6T2 107.7 . . ?
H6T1 C6T H6T2 109.5 . . ?
C5T C6T H6T3 99.6 . . ?
H6T1 C6T H6T3 109.5 . . ?
H6T2 C6T H6T3 109.5 . . ?
C2TD C1TD H1T4 116.9 . . ?
C2TD C1TD H1T5 109.3 . . ?
H1T4 C1TD H1T5 109.5 . . ?
C2TD C1TD H1T6 101.8 . . ?
H1T4 C1TD H1T6 109.5 . . ?
H1T5 C1TD H1T6 109.5 . . ?
C1TD C2TD C3TD 106.2(16) . . ?
C1TD C2TD H2T3 110.5 . . ?
C3TD C2TD H2T3 110.5 . . ?
C1TD C2TD H2T4 110.5 . . ?
C3TD C2TD H2T4 110.5 . . ?
H2T3 C2TD H2T4 108.7 . . ?
C2TD C3TD C4TD 105.1(16) . . ?
C2TD C3TD H3T3 110.7 . . ?
C4TD C3TD H3T3 110.7 . . ?
C2TD C3TD H3T4 110.7 . . ?
C4TD C3TD H3T4 110.7 . . ?
H3T3 C3TD H3T4 108.8 . . ?
C5TD C4TD C3TD 106.5(17) . . ?
C5TD C4TD H4T3 110.4 . . ?
C3TD C4TD H4T3 110.4 . . ?
C5TD C4TD H4T4 110.4 . . ?
C3TD C4TD H4T4 110.4 . . ?
H4T3 C4TD H4T4 108.6 . . ?
C6TD C5TD C4TD 105.4(16) . . ?
C6TD C5TD H5T3 110.7 . . ?
C4TD C5TD H5T3 110.7 . . ?
C6TD C5TD H5T4 110.7 . . ?
C4TD C5TD H5T4 110.7 . . ?
H5T3 C5TD H5T4 108.8 . . ?
C5TD C6TD H6T4 132.5 . . ?
C5TD C6TD H6T5 92.1 . . ?
H6T4 C6TD H6T5 109.5 . . ?
C5TD C6TD H6T6 101.6 . . ?
H6T4 C6TD H6T6 109.5 . . ?
H6T5 C6TD H6T6 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
Cl1A P1 N1 C1 -13.7(5) . . . . ?
Cl1 P1 N1 C1 13.7(3) . . . . ?
P1 N1 C1 C2 -78.9(3) . . . . ?
P1 N1 C1 C6 100.1(3) . . . . ?
C6 C1 C2 C3 -2.4(3) . . . . ?
N1 C1 C2 C3 176.57(19) . . . . ?
C6 C1 C2 C7 178.48(18) . . . . ?
N1 C1 C2 C7 -2.5(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C7 C2 C3 C4 179.3(2) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C4 C5 C6 C43 177.9(2) . . . . ?
C2 C1 C6 C5 3.3(3) . . . . ?
N1 C1 C6 C5 -175.8(2) . . . . ?
C2 C1 C6 C43 -176.52(18) . . . . ?
N1 C1 C6 C43 4.5(3) . . . . ?
C3 C2 C7 C12 -46.6(3) . . . . ?
C1 C2 C7 C12 132.5(2) . . . . ?
C3 C2 C7 C8 133.4(2) . . . . ?
C1 C2 C7 C8 -47.5(3) . . . . ?
C12 C7 C8 C9 -1.9(3) . . . . ?
C2 C7 C8 C9 178.13(18) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C7 C8 C9 C13 -179.32(18) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C13 C9 C10 C11 -178.88(18) . . . . ?
C9 C10 C11 C12 -1.6(3) . . . . ?
C9 C10 C11 C28 178.18(18) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
C2 C7 C12 C11 -178.87(18) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C28 C11 C12 C7 -179.25(18) . . . . ?
C10 C9 C13 C14 -93.4(3) . . . . ?
C8 C9 C13 C14 86.8(3) . . . . ?
C10 C9 C13 C18 86.1(3) . . . . ?
C8 C9 C13 C18 -93.7(3) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
C9 C13 C14 C15 178.8(2) . . . . ?
C18 C13 C14 C19 179.1(2) . . . . ?
C9 C13 C14 C19 -1.4(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C19 C14 C15 C16 -179.6(3) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C14 C15 C16 C22 179.4(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C22 C16 C17 C18 -179.6(3) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C16 C17 C18 C25 178.9(3) . . . . ?
C14 C13 C18 C17 0.6(4) . . . . ?
C9 C13 C18 C17 -179.0(2) . . . . ?
C14 C13 C18 C25 -178.1(2) . . . . ?
C9 C13 C18 C25 2.4(4) . . . . ?
C15 C14 C19 C21 -70.8(4) . . . . ?
C13 C14 C19 C21 109.4(4) . . . . ?
C15 C14 C19 C20 52.2(4) . . . . ?
C13 C14 C19 C20 -127.7(3) . . . . ?
C17 C16 C22 C23 103.8(4) . . . . ?
C15 C16 C22 C23 -75.0(4) . . . . ?
C17 C16 C22 C24 -130.0(3) . . . . ?
C15 C16 C22 C24 51.2(4) . . . . ?
C17 C18 C25 C27 57.4(4) . . . . ?
C13 C18 C25 C27 -123.9(3) . . . . ?
C17 C18 C25 C26 -66.5(4) . . . . ?
C13 C18 C25 C26 112.2(3) . . . . ?
C10 C11 C28 C29 103.7(2) . . . . ?
C12 C11 C28 C29 -76.5(3) . . . . ?
C10 C11 C28 C33 -77.8(3) . . . . ?
C12 C11 C28 C33 102.0(2) . . . . ?
C33 C28 C29 C30 0.0(4) . . . . ?
C11 C28 C29 C30 178.5(2) . . . . ?
C33 C28 C29 C34 178.7(2) . . . . ?
C11 C28 C29 C34 -2.8(3) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C34 C29 C30 C31 -178.7(3) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C29 C30 C31 C37 179.0(3) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C37 C31 C32 C33 -179.1(3) . . . . ?
C31 C32 C33 C28 0.2(5) . . . . ?
C31 C32 C33 C40 -178.8(3) . . . . ?
C29 C28 C33 C32 -0.1(4) . . . . ?
C11 C28 C33 C32 -178.6(2) . . . . ?
C29 C28 C33 C40 178.8(2) . . . . ?
C11 C28 C33 C40 0.3(4) . . . . ?
C30 C29 C34 C36 69.2(3) . . . . ?
C28 C29 C34 C36 -109.5(3) . . . . ?
C30 C29 C34 C35 -53.7(3) . . . . ?
C28 C29 C34 C35 127.6(3) . . . . ?
C32 C31 C37 C38 -123.8(4) . . . . ?
C30 C31 C37 C38 57.4(4) . . . . ?
C32 C31 C37 C39 112.9(4) . . . . ?
C30 C31 C37 C39 -65.9(4) . . . . ?
C32 C33 C40 C41 62.1(4) . . . . ?
C28 C33 C40 C41 -116.8(4) . . . . ?
C32 C33 C40 C42 -60.1(4) . . . . ?
C28 C33 C40 C42 121.0(3) . . . . ?
C5 C6 C43 C48 56.5(3) . . . . ?
C1 C6 C43 C48 -123.8(2) . . . . ?
C5 C6 C43 C44 -122.5(2) . . . . ?
C1 C6 C43 C44 57.2(3) . . . . ?
C48 C43 C44 C45 -0.4(3) . . . . ?
C6 C43 C44 C45 178.65(18) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C43 C44 C45 C49 -177.92(19) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C49 C45 C46 C47 178.09(19) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C45 C46 C47 C64 -177.32(19) . . . . ?
C46 C47 C48 C43 0.0(3) . . . . ?
C64 C47 C48 C43 177.38(19) . . . . ?
C44 C43 C48 C47 0.1(3) . . . . ?
C6 C43 C48 C47 -178.90(19) . . . . ?
C44 C45 C49 C50 -90.9(2) . . . . ?
C46 C45 C49 C50 90.7(2) . . . . ?
C44 C45 C49 C54 90.0(2) . . . . ?
C46 C45 C49 C54 -88.4(2) . . . . ?
C54 C49 C50 C51 0.1(3) . . . . ?
C45 C49 C50 C51 -179.0(2) . . . . ?
C54 C49 C50 C55 177.8(2) . . . . ?
C45 C49 C50 C55 -1.3(3) . . . . ?
C49 C50 C51 C52 -0.4(4) . . . . ?
C55 C50 C51 C52 -178.1(2) . . . . ?
C50 C51 C52 C53 0.1(4) . . . . ?
C50 C51 C52 C58 -178.9(3) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C58 C52 C53 C54 179.4(3) . . . . ?
C52 C53 C54 C49 -0.7(4) . . . . ?
C52 C53 C54 C61 179.6(2) . . . . ?
C50 C49 C54 C53 0.4(3) . . . . ?
C45 C49 C54 C53 179.5(2) . . . . ?
C50 C49 C54 C61 -179.9(2) . . . . ?
C45 C49 C54 C61 -0.7(3) . . . . ?
C51 C50 C55 C56 -46.3(3) . . . . ?
C49 C50 C55 C56 136.1(2) . . . . ?
C51 C50 C55 C57 78.1(3) . . . . ?
C49 C50 C55 C57 -99.5(3) . . . . ?
C53 C52 C58 C60A 122.1(7) . . . . ?
C51 C52 C58 C60A -58.9(8) . . . . ?
C53 C52 C58 C59A -58.9(18) . . . . ?
C51 C52 C58 C59A 120.1(18) . . . . ?
C53 C52 C58 C59 -74.8(8) . . . . ?
C51 C52 C58 C59 104.2(7) . . . . ?
C53 C52 C58 C60 50.6(5) . . . . ?
C51 C52 C58 C60 -130.4(4) . . . . ?
C53 C54 C61 C62 64.9(3) . . . . ?
C49 C54 C61 C62 -114.8(3) . . . . ?
C53 C54 C61 C63 -58.1(3) . . . . ?
C49 C54 C61 C63 122.2(3) . . . . ?
C46 C47 C64 C69 95.3(3) . . . . ?
C48 C47 C64 C69 -82.0(3) . . . . ?
C46 C47 C64 C65 -82.2(3) . . . . ?
C48 C47 C64 C65 100.5(3) . . . . ?
C69 C64 C65 C66 0.5(3) . . . . ?
C47 C64 C65 C66 178.0(2) . . . . ?
C69 C64 C65 C70 179.4(2) . . . . ?
C47 C64 C65 C70 -3.1(3) . . . . ?
C64 C65 C66 C67 -0.3(4) . . . . ?
C70 C65 C66 C67 -179.2(3) . . . . ?
C65 C66 C67 C68 0.1(4) . . . . ?
C65 C66 C67 C73 -179.2(3) . . . . ?
C66 C67 C68 C69 -0.1(4) . . . . ?
C73 C67 C68 C69 179.3(3) . . . . ?
C67 C68 C69 C64 0.2(4) . . . . ?
C67 C68 C69 C76 -178.1(3) . . . . ?
C65 C64 C69 C68 -0.4(3) . . . . ?
C47 C64 C69 C68 -178.0(2) . . . . ?
C65 C64 C69 C76 177.8(2) . . . . ?
C47 C64 C69 C76 0.3(3) . . . . ?
C64 C65 C70 C71 -88.6(3) . . . . ?
C66 C65 C70 C71 90.3(3) . . . . ?
C64 C65 C70 C72 147.3(3) . . . . ?
C66 C65 C70 C72 -33.9(4) . . . . ?
C68 C67 C73 C74 110.0(4) . . . . ?
C66 C67 C73 C74 -70.7(4) . . . . ?
C68 C67 C73 C75 -122.1(4) . . . . ?
C66 C67 C73 C75 57.2(4) . . . . ?
C68 C69 C76 C77 -63.3(4) . . . . ?
C64 C69 C76 C77 118.4(3) . . . . ?
C68 C69 C76 C78 59.1(5) . . . . ?
C64 C69 C76 C78 -119.2(4) . . . . ?
C1S C2S C3S C4S 176(3) . . . . ?
C2S C3S C4S C5S 179(5) . . . . ?
C3S C4S C5S C6S 167(3) . . . . ?
C1T C2T C3T C4T -154(3) . . . . ?
C2T C3T C4T C5T -150(2) . . . . ?
C3T C4T C5T C6T -173.1(19) . . . . ?
C1TD C2TD C3TD C4TD -157(4) . . . . ?
C2TD C3TD C4TD C5TD 171(3) . . . . ?
C3TD C4TD C5TD C6TD 171(3) . . . . ?
 
_refine_diff_density_max    1.081
_refine_diff_density_min   -1.061
_refine_diff_density_rms    0.058



