 
data_CH464_p212121
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic
;
 [PPN][(PhSe)2OP{N[3,5-C6H2(iPr)3]2C6H3}]*3THF
;
_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          
 'C90 H111 N O P Se2, C36 H30 N P2, 3(C4 H8 O)'
_chemical_formula_sum
 'C138 H165 N2 O4 P3 Se2' 
_chemical_formula_weight          2166.54

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   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'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 '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'
 'Se'  'Se'  -0.7943   1.1372
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
 
_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, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    11.66240(10)
_cell_length_b                    29.58230(10)
_cell_length_c                    35.28910(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      12174.76(12)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     139037
_cell_measurement_theta_min       2.9480
_cell_measurement_theta_max       76.1300
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.182          
_exptl_crystal_F_000              4608
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.240
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     1.535
_shelx_estimated_absorpt_T_min    0.710
_shelx_estimated_absorpt_T_max    0.862
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.84368
_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  10.4102
_diffrn_reflns_number             307967
_diffrn_reflns_av_unetI/netI      0.0175
_diffrn_reflns_av_R_equivalents   0.0486
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -36
_diffrn_reflns_limit_k_max        37
_diffrn_reflns_limit_l_min        -44
_diffrn_reflns_limit_l_max        44
_diffrn_reflns_theta_min          2.916
_diffrn_reflns_theta_max          76.395
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              25427
_reflns_number_gt                 24612
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.838
_reflns_Friedel_fraction_max      0.993
_reflns_Friedel_fraction_full     1.000
 
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
 
_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     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+5.3653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.014(12)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          25427
_refine_ls_number_parameters      1554
_refine_ls_number_restraints      541
_refine_ls_R_factor_all           0.0388
_refine_ls_R_factor_gt            0.0374
_refine_ls_wR_factor_ref          0.0999
_refine_ls_wR_factor_gt           0.0986
_refine_ls_goodness_of_fit_ref    1.067
_refine_ls_restrained_S_all       1.072
_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
P1 P 0.06238(6) 0.38494(2) 0.22687(2) 0.02773(14) Uani 1 1 d . . . . .
O1 O -0.0063(2) 0.42063(7) 0.20858(7) 0.0404(5) Uani 1 1 d . . . . .
N1 N 0.1937(2) 0.39185(7) 0.23233(6) 0.0242(4) Uani 1 1 d . . . . .
Se1 Se -0.00721(3) 0.37301(2) 0.28756(2) 0.03974(9) Uani 1 1 d . . . . .
Se2 Se 0.03940(3) 0.31675(2) 0.19638(2) 0.05632(13) Uani 1 1 d . . . . .
C1 C 0.2776(2) 0.35941(9) 0.23876(7) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.3198(2) 0.35124(9) 0.27587(7) 0.0241(5) Uani 1 1 d . . . . .
C3 C 0.4003(2) 0.31727(10) 0.28201(8) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.427913 0.312112 0.306960 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4409(3) 0.29087(11) 0.25258(9) 0.0341(6) Uani 1 1 d . . . . .
H4 H 0.493402 0.266961 0.257290 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4038(3) 0.29990(10) 0.21634(9) 0.0313(6) Uani 1 1 d . . . . .
H5 H 0.432516 0.282098 0.196045 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3259(2) 0.33413(9) 0.20838(8) 0.0267(5) Uani 1 1 d . . . . .
C7 C 0.2803(2) 0.37719(9) 0.30963(7) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.2651(2) 0.42424(9) 0.30953(8) 0.0245(5) Uani 1 1 d . . . . .
H8 H 0.274620 0.440571 0.286559 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2364(3) 0.44736(9) 0.34251(8) 0.0277(6) Uani 1 1 d . . . . .
C10 C 0.2207(3) 0.42343(10) 0.37641(8) 0.0299(6) Uani 1 1 d . . . . .
H10 H 0.200678 0.439158 0.398928 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2345(3) 0.37655(9) 0.37717(7) 0.0274(5) Uani 1 1 d . . . . .
C12 C 0.2648(3) 0.35438(9) 0.34378(7) 0.0263(5) Uani 1 1 d . . . . .
H12 H 0.275187 0.322541 0.344334 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2249(3) 0.49808(9) 0.34146(8) 0.0311(6) Uani 1 1 d . . . . .
C14 C 0.3236(3) 0.52514(11) 0.34224(9) 0.0379(7) Uani 1 1 d . . . . .
C15 C 0.3103(4) 0.57218(12) 0.33907(11) 0.0496(9) Uani 1 1 d . . . . .
H15 H 0.376756 0.590738 0.339231 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2039(4) 0.59246(12) 0.33571(13) 0.0541(10) Uani 1 1 d . . . . .
C17 C 0.1082(4) 0.56520(11) 0.33543(12) 0.0503(9) Uani 1 1 d . . . . .
H17 H 0.034666 0.578746 0.333298 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1162(3) 0.51807(10) 0.33821(9) 0.0383(7) Uani 1 1 d . . . . .
C19 C 0.4427(4) 0.50534(12) 0.34700(11) 0.0451(8) Uani 1 1 d D . . . .
H19D H 0.437877 0.473738 0.337060 0.054 Uiso 0.42(2) 1 calc R U P A 2
H19 H 0.434737 0.471685 0.347433 0.054 Uiso 0.58(2) 1 calc R U P A 1
C20 C 0.5183(13) 0.5176(5) 0.3130(4) 0.068(3) Uani 0.58(2) 1 d D . P A 1
H20A H 0.595385 0.505119 0.316738 0.102 Uiso 0.58(2) 1 calc R U P A 1
H20B H 0.523121 0.550534 0.310671 0.102 Uiso 0.58(2) 1 calc R U P A 1
H20C H 0.484902 0.504903 0.289843 0.102 Uiso 0.58(2) 1 calc R U P A 1
C21 C 0.4953(17) 0.5199(6) 0.3854(4) 0.083(4) Uani 0.58(2) 1 d D . P A 1
H21A H 0.443765 0.511049 0.406048 0.125 Uiso 0.58(2) 1 calc R U P A 1
H21B H 0.505474 0.552812 0.385678 0.125 Uiso 0.58(2) 1 calc R U P A 1
H21C H 0.569784 0.505168 0.388792 0.125 Uiso 0.58(2) 1 calc R U P A 1
C20D C 0.5399(18) 0.5275(8) 0.3254(6) 0.068(3) Uani 0.42(2) 1 d D . P A 2
H20D H 0.609479 0.509182 0.327978 0.102 Uiso 0.42(2) 1 calc R U P A 2
H20E H 0.553873 0.557774 0.335697 0.102 Uiso 0.42(2) 1 calc R U P A 2
H20F H 0.519226 0.529894 0.298559 0.102 Uiso 0.42(2) 1 calc R U P A 2
C21D C 0.471(2) 0.5007(9) 0.3895(5) 0.083(4) Uani 0.42(2) 1 d D . P A 2
H21D H 0.405301 0.487008 0.402619 0.125 Uiso 0.42(2) 1 calc R U P A 2
H21E H 0.485887 0.530697 0.400170 0.125 Uiso 0.42(2) 1 calc R U P A 2
H21F H 0.538443 0.481537 0.392648 0.125 Uiso 0.42(2) 1 calc R U P A 2
C22 C 0.1860(6) 0.64349(14) 0.33188(18) 0.0817(17) Uani 1 1 d . . . . .
H22 H 0.120690 0.648391 0.349796 0.098 Uiso 1 1 calc R U . . .
C23 C 0.1327(8) 0.65605(16) 0.2957(2) 0.108(3) Uani 1 1 d . . . . .
H23A H 0.066984 0.636266 0.290796 0.162 Uiso 1 1 calc R U . . .
H23B H 0.188889 0.652766 0.275234 0.162 Uiso 1 1 calc R U . . .
H23C H 0.106738 0.687526 0.296923 0.162 Uiso 1 1 calc R U . . .
C24 C 0.2719(7) 0.67069(16) 0.3487(3) 0.108(3) Uani 1 1 d . . . . .
H24A H 0.286659 0.660102 0.374550 0.163 Uiso 1 1 calc R U . . .
H24B H 0.245930 0.702186 0.349434 0.163 Uiso 1 1 calc R U . . .
H24C H 0.342466 0.668606 0.333739 0.163 Uiso 1 1 calc R U . . .
C25 C 0.0046(3) 0.49105(11) 0.33678(11) 0.0440(8) Uani 1 1 d . . . . .
H25 H 0.025057 0.458262 0.338050 0.053 Uiso 1 1 calc R U . . .
C26 C -0.0584(4) 0.49898(13) 0.29938(15) 0.0624(12) Uani 1 1 d . . . . .
H26A H -0.007605 0.491464 0.278180 0.094 Uiso 1 1 calc R U . . .
H26B H -0.081303 0.530783 0.297595 0.094 Uiso 1 1 calc R U . . .
H26C H -0.126824 0.479757 0.298376 0.094 Uiso 1 1 calc R U . . .
C27 C -0.0714(5) 0.50159(17) 0.37075(17) 0.0738(14) Uani 1 1 d . . . . .
H27A H -0.030384 0.494153 0.394161 0.111 Uiso 1 1 calc R U . . .
H27B H -0.141829 0.483594 0.369227 0.111 Uiso 1 1 calc R U . . .
H27C H -0.090986 0.533810 0.370704 0.111 Uiso 1 1 calc R U . . .
C28 C 0.2217(3) 0.34822(9) 0.41230(8) 0.0309(6) Uani 1 1 d . . . . .
C29 C 0.3205(3) 0.33264(11) 0.43074(9) 0.0368(7) Uani 1 1 d . . . . .
C30 C 0.3065(3) 0.30270(12) 0.46172(10) 0.0420(8) Uani 1 1 d . . . . .
H30 H 0.372741 0.292240 0.474690 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2004(4) 0.28821(12) 0.47371(9) 0.0421(8) Uani 1 1 d . . . . .
C32 C 0.1053(3) 0.30421(11) 0.45537(9) 0.0402(7) Uani 1 1 d . . . . .
H32 H 0.031585 0.294845 0.463759 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1133(3) 0.33397(11) 0.42462(9) 0.0366(7) Uani 1 1 d . . . . .
C34 C 0.4391(3) 0.34569(13) 0.41779(10) 0.0444(8) Uani 1 1 d . . . . .
H34 H 0.430664 0.368932 0.397410 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5091(4) 0.36683(18) 0.44989(15) 0.0702(12) Uani 1 1 d . . . . .
H35A H 0.586071 0.374267 0.440616 0.105 Uiso 1 1 calc R U . . .
H35B H 0.515135 0.345326 0.470921 0.105 Uiso 1 1 calc R U . . .
H35C H 0.471081 0.394437 0.458686 0.105 Uiso 1 1 calc R U . . .
C36 C 0.5031(4) 0.30540(16) 0.40090(13) 0.0607(10) Uani 1 1 d . . . . .
H36A H 0.579317 0.315094 0.392480 0.091 Uiso 1 1 calc R U . . .
H36B H 0.460014 0.293538 0.379232 0.091 Uiso 1 1 calc R U . . .
H36C H 0.511061 0.281727 0.420145 0.091 Uiso 1 1 calc R U . . .
C37 C 0.1868(4) 0.25441(13) 0.50641(10) 0.0461(8) Uani 1 1 d . . . . .
H37 H 0.102886 0.248712 0.509826 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2319(5) 0.27325(14) 0.54303(10) 0.0564(11) Uani 1 1 d . . . . .
H38A H 0.193244 0.301903 0.548633 0.085 Uiso 1 1 calc R U . . .
H38B H 0.314592 0.278441 0.540793 0.085 Uiso 1 1 calc R U . . .
H38C H 0.217210 0.251702 0.563561 0.085 Uiso 1 1 calc R U . . .
C39 C 0.2428(4) 0.20958(12) 0.49663(11) 0.0485(9) Uani 1 1 d . . . . .
H39A H 0.211921 0.198407 0.472569 0.073 Uiso 1 1 calc R U . . .
H39B H 0.226884 0.187601 0.516728 0.073 Uiso 1 1 calc R U . . .
H39C H 0.325871 0.213811 0.494286 0.073 Uiso 1 1 calc R U . . .
C40 C 0.0034(3) 0.34957(12) 0.40550(10) 0.0442(7) Uani 1 1 d . . . . .
H40 H 0.024390 0.361395 0.379874 0.053 Uiso 1 1 calc R U . . .
C41 C -0.0490(4) 0.38841(16) 0.42777(15) 0.0657(12) Uani 1 1 d . . . . .
H41A H -0.120532 0.397944 0.415604 0.099 Uiso 1 1 calc R U . . .
H41B H 0.004849 0.413842 0.428331 0.099 Uiso 1 1 calc R U . . .
H41C H -0.064995 0.378480 0.453728 0.099 Uiso 1 1 calc R U . . .
C42 C -0.0864(4) 0.31245(16) 0.39989(13) 0.0587(10) Uani 1 1 d . . . . .
H42A H -0.050151 0.285946 0.388301 0.088 Uiso 1 1 calc R U . . .
H42B H -0.147476 0.323610 0.383284 0.088 Uiso 1 1 calc R U . . .
H42C H -0.118953 0.304025 0.424493 0.088 Uiso 1 1 calc R U . . .
C43 C 0.2983(3) 0.34214(9) 0.16780(8) 0.0279(6) Uani 1 1 d . . . . .
C44 C 0.2896(3) 0.38534(10) 0.15207(8) 0.0336(6) Uani 1 1 d . . . . .
H44 H 0.294993 0.411129 0.168016 0.040 Uiso 1 1 calc R U . . .
C45 C 0.2732(4) 0.39101(10) 0.11329(9) 0.0423(8) Uani 1 1 d . . . . .
C46 C 0.2635(5) 0.35302(11) 0.09016(9) 0.0530(11) Uani 1 1 d . . . . .
H46 H 0.250278 0.356835 0.063794 0.064 Uiso 1 1 calc R U . . .
C47 C 0.2730(4) 0.30954(10) 0.10500(9) 0.0480(10) Uani 1 1 d . . . . .
C48 C 0.2899(3) 0.30473(10) 0.14361(8) 0.0350(7) Uani 1 1 d . . . . .
H48 H 0.295954 0.275212 0.154012 0.042 Uiso 1 1 calc R U . . .
C49 C 0.2677(4) 0.43683(10) 0.09493(9) 0.0448(9) Uani 1 1 d D . . . .
C50 C 0.1600(4) 0.45592(11) 0.08618(9) 0.0473(9) Uani 1 1 d D . . . .
C51 C 0.1584(4) 0.49646(11) 0.06524(10) 0.0511(10) Uani 1 1 d D . . . .
H51 H 0.086641 0.509602 0.058840 0.061 Uiso 1 1 calc R U . . .
C52 C 0.2578(4) 0.51768(11) 0.05372(10) 0.0527(10) Uani 1 1 d D . . . .
C53 C 0.3620(4) 0.49902(12) 0.06405(11) 0.0529(10) Uani 1 1 d D . . . .
H53 H 0.430712 0.514106 0.057028 0.063 Uiso 1 1 calc R U . . .
C54 C 0.3695(4) 0.45842(11) 0.08463(10) 0.0482(9) Uani 1 1 d D . . . .
C55 C 0.0475(4) 0.43421(12) 0.09791(11) 0.0553(10) Uani 1 1 d D . . . .
H55 H 0.066325 0.409818 0.116507 0.066 Uiso 1 1 calc R U . . .
C56 C -0.0111(7) 0.4119(2) 0.06462(16) 0.0909(19) Uani 1 1 d D . . . .
H56A H 0.040678 0.389584 0.053256 0.136 Uiso 1 1 calc R U . . .
H56B H -0.031061 0.434813 0.045710 0.136 Uiso 1 1 calc R U . . .
H56C H -0.081061 0.396689 0.073316 0.136 Uiso 1 1 calc R U . . .
C57 C -0.0316(5) 0.46702(15) 0.11773(13) 0.0626(11) Uani 1 1 d D . . . .
H57A H 0.005924 0.478572 0.140611 0.094 Uiso 1 1 calc R U . . .
H57B H -0.102763 0.451520 0.124733 0.094 Uiso 1 1 calc R U . . .
H57C H -0.049205 0.492245 0.100695 0.094 Uiso 1 1 calc R U . . .
C58 C 0.2485(5) 0.55957(13) 0.02810(12) 0.0609(12) Uani 1 1 d D . . . .
H58 H 0.172121 0.573771 0.033039 0.073 Uiso 1 1 calc R U . . .
C59 C 0.2517(7) 0.54644(17) -0.01294(13) 0.088(2) Uani 1 1 d D . . . .
H59A H 0.187594 0.526084 -0.018508 0.131 Uiso 1 1 calc R U . . .
H59B H 0.324238 0.531044 -0.018447 0.131 Uiso 1 1 calc R U . . .
H59C H 0.245436 0.573612 -0.028694 0.131 Uiso 1 1 calc R U . . .
C60 C 0.3377(7) 0.59437(17) 0.03595(18) 0.099(2) Uani 1 1 d D . . . .
H60A H 0.333248 0.603591 0.062581 0.148 Uiso 1 1 calc R U . . .
H60B H 0.324841 0.620713 0.019652 0.148 Uiso 1 1 calc R U . . .
H60C H 0.413771 0.581707 0.030772 0.148 Uiso 1 1 calc R U . . .
C61 C 0.4854(4) 0.43943(12) 0.09545(11) 0.0571(11) Uani 1 1 d D . . . .
H61 H 0.473648 0.407106 0.102784 0.069 Uiso 1 1 calc R U . . .
C62 C 0.5712(6) 0.4402(2) 0.06387(19) 0.099(2) Uani 1 1 d D . . . .
H62A H 0.643263 0.426701 0.072594 0.149 Uiso 1 1 calc R U . . .
H62B H 0.584873 0.471482 0.056011 0.149 Uiso 1 1 calc R U . . .
H62C H 0.541510 0.422815 0.042343 0.149 Uiso 1 1 calc R U . . .
C63 C 0.5328(6) 0.46428(18) 0.13046(18) 0.0859(17) Uani 1 1 d D . . . .
H63A H 0.476533 0.462797 0.151056 0.129 Uiso 1 1 calc R U . . .
H63B H 0.547588 0.495969 0.124003 0.129 Uiso 1 1 calc R U . . .
H63C H 0.604352 0.449897 0.138597 0.129 Uiso 1 1 calc R U . . .
C64 C 0.2478(8) 0.2679(3) 0.0818(2) 0.0274(16) Uani 0.605(6) 1 d D . P B 1
C65 C 0.1404(9) 0.2481(2) 0.07665(18) 0.0338(15) Uani 0.605(6) 1 d D . P B 1
C66 C 0.1341(8) 0.2065(2) 0.05743(17) 0.0406(14) Uani 0.605(6) 1 d D . P B 1
H66 H 0.061362 0.192691 0.053940 0.049 Uiso 0.605(6) 1 calc R U P B 1
C67 C 0.2297(9) 0.1853(2) 0.04360(19) 0.0424(18) Uani 0.605(6) 1 d D . P B 1
C68 C 0.3369(8) 0.2060(3) 0.04761(18) 0.0403(16) Uani 0.605(6) 1 d D . P B 1
H68 H 0.403018 0.191939 0.037212 0.048 Uiso 0.605(6) 1 calc R U P B 1
C69 C 0.3477(9) 0.2476(2) 0.06699(19) 0.0349(15) Uani 0.605(6) 1 d D . P B 1
C70 C 0.0314(7) 0.2692(2) 0.0911(2) 0.0401(15) Uani 0.605(6) 1 d D . P B 1
H70 H 0.052641 0.296573 0.106184 0.048 Uiso 0.605(6) 1 calc R U P B 1
C71 C -0.0461(8) 0.2845(3) 0.0584(3) 0.066(2) Uani 0.605(6) 1 d D . P B 1
H71A H -0.116003 0.298211 0.068635 0.099 Uiso 0.605(6) 1 calc R U P B 1
H71B H -0.066515 0.258321 0.042734 0.099 Uiso 0.605(6) 1 calc R U P B 1
H71C H -0.005337 0.306744 0.042794 0.099 Uiso 0.605(6) 1 calc R U P B 1
C72 C -0.0345(10) 0.2373(3) 0.1169(2) 0.065(2) Uani 0.605(6) 1 d D . P B 1
H72A H -0.103807 0.252484 0.126104 0.098 Uiso 0.605(6) 1 calc R U P B 1
H72B H 0.013834 0.228823 0.138417 0.098 Uiso 0.605(6) 1 calc R U P B 1
H72C H -0.056077 0.210166 0.102666 0.098 Uiso 0.605(6) 1 calc R U P B 1
C73 C 0.2166(8) 0.1372(2) 0.0268(2) 0.061(2) Uani 0.605(6) 1 d D . P B 1
H73 H 0.140984 0.136525 0.013458 0.074 Uiso 0.605(6) 1 calc R U P B 1
C74 C 0.3032(9) 0.1265(4) -0.0016(4) 0.119(4) Uani 0.605(6) 1 d D . P B 1
H74A H 0.308938 0.151387 -0.019742 0.179 Uiso 0.605(6) 1 calc R U P B 1
H74B H 0.281414 0.098703 -0.014913 0.179 Uiso 0.605(6) 1 calc R U P B 1
H74C H 0.377442 0.122047 0.010902 0.179 Uiso 0.605(6) 1 calc R U P B 1
C75 C 0.2086(17) 0.1032(3) 0.0589(3) 0.139(7) Uani 0.605(6) 1 d D . P B 1
H75A H 0.144695 0.111263 0.075608 0.208 Uiso 0.605(6) 1 calc R U P B 1
H75B H 0.280279 0.103351 0.073413 0.208 Uiso 0.605(6) 1 calc R U P B 1
H75C H 0.195703 0.072897 0.048442 0.208 Uiso 0.605(6) 1 calc R U P B 1
C76 C 0.4647(9) 0.2688(3) 0.0725(2) 0.0471(19) Uani 0.605(6) 1 d D . P B 1
H76 H 0.463704 0.282035 0.098587 0.056 Uiso 0.605(6) 1 calc R U P B 1
C77 C 0.5645(8) 0.2354(3) 0.0721(3) 0.072(2) Uani 0.605(6) 1 d D . P B 1
H77A H 0.549764 0.211186 0.090360 0.108 Uiso 0.605(6) 1 calc R U P B 1
H77B H 0.635453 0.251200 0.078981 0.108 Uiso 0.605(6) 1 calc R U P B 1
H77C H 0.572483 0.222507 0.046655 0.108 Uiso 0.605(6) 1 calc R U P B 1
C78 C 0.4897(11) 0.3076(4) 0.0464(4) 0.088(3) Uani 0.605(6) 1 d D . P B 1
H78A H 0.558293 0.323573 0.055228 0.133 Uiso 0.605(6) 1 calc R U P B 1
H78B H 0.424381 0.328377 0.046184 0.133 Uiso 0.605(6) 1 calc R U P B 1
H78C H 0.502966 0.296054 0.020731 0.133 Uiso 0.605(6) 1 calc R U P B 1
C64A C 0.3012(13) 0.2673(4) 0.0794(3) 0.029(2) Uani 0.395(6) 1 d D . P B 2
C65A C 0.1995(13) 0.2445(4) 0.0718(3) 0.036(2) Uani 0.395(6) 1 d D . P B 2
C66A C 0.2081(11) 0.2032(4) 0.0517(3) 0.039(3) Uani 0.395(6) 1 d D . P B 2
H66A H 0.140305 0.186701 0.046181 0.047 Uiso 0.395(6) 1 calc R U P B 2
C67A C 0.3130(12) 0.1863(3) 0.0397(3) 0.039(2) Uani 0.395(6) 1 d D . P B 2
C68A C 0.4111(11) 0.2111(3) 0.0471(2) 0.038(2) Uani 0.395(6) 1 d D . P B 2
H68A H 0.482854 0.199911 0.038443 0.046 Uiso 0.395(6) 1 calc R U P B 2
C69A C 0.4083(14) 0.2518(3) 0.0670(2) 0.031(2) Uani 0.395(6) 1 d D . P B 2
C70A C 0.0849(12) 0.2611(4) 0.0849(3) 0.041(2) Uani 0.395(6) 1 d D . P B 2
H70A H 0.097858 0.290607 0.098057 0.049 Uiso 0.395(6) 1 calc R U P B 2
C71A C 0.0036(15) 0.2702(6) 0.0517(4) 0.082(5) Uani 0.395(6) 1 d D . P B 2
H71D H -0.063159 0.287228 0.060704 0.123 Uiso 0.395(6) 1 calc R U P B 2
H71E H -0.021857 0.241411 0.040828 0.123 Uiso 0.395(6) 1 calc R U P B 2
H71F H 0.043670 0.287826 0.032246 0.123 Uiso 0.395(6) 1 calc R U P B 2
C72A C 0.0318(13) 0.2293(4) 0.1135(5) 0.076(4) Uani 0.395(6) 1 d D . P B 2
H72D H -0.041385 0.241774 0.122249 0.114 Uiso 0.395(6) 1 calc R U P B 2
H72E H 0.083759 0.225752 0.135121 0.114 Uiso 0.395(6) 1 calc R U P B 2
H72F H 0.018681 0.199804 0.101642 0.114 Uiso 0.395(6) 1 calc R U P B 2
C73A C 0.3248(10) 0.1397(3) 0.0217(3) 0.049(3) Uani 0.395(6) 1 d D . P B 2
H73A H 0.384497 0.143491 0.001633 0.059 Uiso 0.395(6) 1 calc R U P B 2
C74A C 0.2252(14) 0.1229(7) 0.0019(6) 0.119(4) Uani 0.395(6) 1 d D . P B 2
H74D H 0.194966 0.146578 -0.014731 0.179 Uiso 0.395(6) 1 calc R U P B 2
H74E H 0.166315 0.114127 0.020296 0.179 Uiso 0.395(6) 1 calc R U P B 2
H74F H 0.246760 0.096509 -0.013345 0.179 Uiso 0.395(6) 1 calc R U P B 2
C75A C 0.3757(19) 0.1073(4) 0.0490(5) 0.102(7) Uani 0.395(6) 1 d D . P B 2
H75D H 0.439595 0.121779 0.062305 0.153 Uiso 0.395(6) 1 calc R U P B 2
H75E H 0.403754 0.080677 0.035304 0.153 Uiso 0.395(6) 1 calc R U P B 2
H75F H 0.317293 0.098007 0.067382 0.153 Uiso 0.395(6) 1 calc R U P B 2
C76A C 0.5183(11) 0.2774(4) 0.0746(3) 0.042(3) Uani 0.395(6) 1 d D . P B 2
H76A H 0.504467 0.295790 0.097949 0.050 Uiso 0.395(6) 1 calc R U P B 2
C77A C 0.6235(12) 0.2481(5) 0.0828(5) 0.072(2) Uani 0.395(6) 1 d D . P B 2
H77D H 0.606854 0.227728 0.103962 0.108 Uiso 0.395(6) 1 calc R U P B 2
H77E H 0.688582 0.267531 0.089342 0.108 Uiso 0.395(6) 1 calc R U P B 2
H77F H 0.642453 0.230265 0.060217 0.108 Uiso 0.395(6) 1 calc R U P B 2
C78A C 0.5444(18) 0.3102(7) 0.0437(7) 0.088(3) Uani 0.395(6) 1 d D . P B 2
H78D H 0.600522 0.332364 0.052685 0.133 Uiso 0.395(6) 1 calc R U P B 2
H78E H 0.473867 0.325789 0.036127 0.133 Uiso 0.395(6) 1 calc R U P B 2
H78F H 0.575964 0.293925 0.021824 0.133 Uiso 0.395(6) 1 calc R U P B 2
C79 C -0.1702(3) 0.38505(10) 0.28831(11) 0.0395(7) Uani 1 1 d . . . . .
C80 C -0.2151(4) 0.39253(14) 0.32441(13) 0.0523(9) Uani 1 1 d . . . . .
H80 H -0.166221 0.392122 0.345945 0.063 Uiso 1 1 calc R U . . .
C81 C -0.3316(4) 0.40056(16) 0.32863(17) 0.0647(13) Uani 1 1 d . . . . .
H81 H -0.362537 0.405796 0.353145 0.078 Uiso 1 1 calc R U . . .
C82 C -0.4021(3) 0.40096(13) 0.29769(17) 0.0636(14) Uani 1 1 d . . . . .
H82 H -0.481957 0.406232 0.300730 0.076 Uiso 1 1 calc R U . . .
C83 C -0.3574(4) 0.39374(13) 0.26217(16) 0.0604(12) Uani 1 1 d . . . . .
H83 H -0.406533 0.394039 0.240706 0.072 Uiso 1 1 calc R U . . .
C84 C -0.2397(3) 0.38593(11) 0.25739(13) 0.0468(8) Uani 1 1 d . . . . .
H84 H -0.208851 0.381292 0.232788 0.056 Uiso 1 1 calc R U . . .
C85 C -0.1196(3) 0.32066(11) 0.18320(10) 0.0378(7) Uani 1 1 d . . . . .
C86 C -0.1972(3) 0.29178(12) 0.20001(11) 0.0453(8) Uani 1 1 d . . . . .
H86 H -0.172589 0.270974 0.218829 0.054 Uiso 1 1 calc R U . . .
C87 C -0.3112(4) 0.29331(15) 0.18930(17) 0.0638(12) Uani 1 1 d . . . . .
H87 H -0.364839 0.273304 0.200656 0.077 Uiso 1 1 calc R U . . .
C88 C -0.3471(4) 0.32351(18) 0.16243(16) 0.0689(13) Uani 1 1 d . . . . .
H88 H -0.425590 0.324535 0.155285 0.083 Uiso 1 1 calc R U . . .
C89 C -0.2697(4) 0.35232(19) 0.14577(14) 0.0684(12) Uani 1 1 d . . . . .
H89 H -0.294870 0.373348 0.127199 0.082 Uiso 1 1 calc R U . . .
C90 C -0.1546(4) 0.35078(15) 0.15606(12) 0.0548(10) Uani 1 1 d . . . . .
H90 H -0.100798 0.370436 0.144367 0.066 Uiso 1 1 calc R U . . .
N101 N 0.5250(2) 0.64501(8) 0.21840(7) 0.0310(5) Uani 1 1 d . . . . .
P101 P 0.65657(6) 0.64254(2) 0.22837(2) 0.02755(14) Uani 1 1 d . . . . .
P102 P 0.43338(6) 0.63741(2) 0.18608(2) 0.02609(14) Uani 1 1 d . . . . .
C101 C 0.6686(3) 0.64988(10) 0.27880(9) 0.0367(7) Uani 1 1 d . . . . .
C102 C 0.5850(3) 0.67393(12) 0.29790(10) 0.0434(8) Uani 1 1 d . . . . .
H102 H 0.518958 0.684565 0.284902 0.052 Uiso 1 1 calc R U . . .
C103 C 0.5989(5) 0.68237(14) 0.33644(11) 0.0588(11) Uani 1 1 d . . . . .
H103 H 0.541886 0.699017 0.349682 0.071 Uiso 1 1 calc R U . . .
C104 C 0.6927(5) 0.66717(15) 0.35543(12) 0.0686(15) Uani 1 1 d . . . . .
H104 H 0.700843 0.673247 0.381726 0.082 Uiso 1 1 calc R U . . .
C105 C 0.7757(6) 0.6430(2) 0.33659(14) 0.089(2) Uani 1 1 d . . . . .
H105 H 0.841136 0.632304 0.349903 0.106 Uiso 1 1 calc R U . . .
C106 C 0.7641(4) 0.63424(17) 0.29831(12) 0.0663(13) Uani 1 1 d . . . . .
H106 H 0.821515 0.617514 0.285327 0.080 Uiso 1 1 calc R U . . .
C107 C 0.7408(3) 0.68655(10) 0.20669(10) 0.0355(6) Uani 1 1 d . . . . .
C108 C 0.7502(3) 0.68832(13) 0.16763(11) 0.0470(8) Uani 1 1 d . . . . .
H108 H 0.714128 0.665881 0.152493 0.056 Uiso 1 1 calc R U . . .
C109 C 0.8121(4) 0.72280(15) 0.15049(14) 0.0582(11) Uani 1 1 d . . . . .
H109 H 0.817304 0.724173 0.123645 0.070 Uiso 1 1 calc R U . . .
C110 C 0.8660(3) 0.75502(13) 0.17231(16) 0.0594(12) Uani 1 1 d . . . . .
H110 H 0.909175 0.778286 0.160464 0.071 Uiso 1 1 calc R U . . .
C111 C 0.8576(3) 0.75368(12) 0.21091(17) 0.0590(12) Uani 1 1 d . . . . .
H111 H 0.894793 0.776062 0.225801 0.071 Uiso 1 1 calc R U . . .
C112 C 0.7949(3) 0.71966(12) 0.22843(13) 0.0478(9) Uani 1 1 d . . . . .
H112 H 0.788759 0.718953 0.255271 0.057 Uiso 1 1 calc R U . . .
C113 C 0.7227(3) 0.58923(10) 0.21739(9) 0.0344(6) Uani 1 1 d . . . . .
C114 C 0.8373(3) 0.58616(13) 0.20744(11) 0.0474(8) Uani 1 1 d . . . . .
H114 H 0.882364 0.612626 0.204248 0.057 Uiso 1 1 calc R U . . .
C115 C 0.8853(4) 0.54322(16) 0.20220(13) 0.0605(11) Uani 1 1 d . . . . .
H115 H 0.963553 0.540663 0.195019 0.073 Uiso 1 1 calc R U . . .
C116 C 0.8217(5) 0.50509(14) 0.20721(12) 0.0613(12) Uani 1 1 d . . . . .
H116 H 0.856028 0.476234 0.203877 0.074 Uiso 1 1 calc R U . . .
C117 C 0.7084(4) 0.50823(12) 0.21705(12) 0.0553(10) Uani 1 1 d . . . . .
H117 H 0.664095 0.481547 0.220264 0.066 Uiso 1 1 calc R U . . .
C118 C 0.6581(4) 0.55013(11) 0.22234(10) 0.0447(8) Uani 1 1 d . . . . .
H118 H 0.579628 0.552193 0.229333 0.054 Uiso 1 1 calc R U . . .
C119 C 0.3338(3) 0.68382(10) 0.18790(8) 0.0303(6) Uani 1 1 d . . . . .
C120 C 0.2176(3) 0.67650(11) 0.19234(11) 0.0406(7) Uani 1 1 d . . . . .
H120 H 0.188633 0.646499 0.192778 0.049 Uiso 1 1 calc R U . . .
C121 C 0.1429(3) 0.71286(13) 0.19619(13) 0.0524(9) Uani 1 1 d . . . . .
H121 H 0.063089 0.707720 0.199438 0.063 Uiso 1 1 calc R U . . .
C122 C 0.1853(3) 0.75665(12) 0.19526(11) 0.0469(8) Uani 1 1 d . . . . .
H122 H 0.134402 0.781503 0.197924 0.056 Uiso 1 1 calc R U . . .
C123 C 0.3007(3) 0.76427(11) 0.19050(11) 0.0438(8) Uani 1 1 d . . . . .
H123 H 0.329152 0.794329 0.189431 0.053 Uiso 1 1 calc R U . . .
C124 C 0.3756(3) 0.72794(10) 0.18727(10) 0.0374(7) Uani 1 1 d . . . . .
H124 H 0.455530 0.733207 0.184616 0.045 Uiso 1 1 calc R U . . .
C125 C 0.4938(3) 0.63420(9) 0.13910(8) 0.0315(6) Uani 1 1 d . . . . .
C126 C 0.4851(3) 0.66963(11) 0.11343(10) 0.0421(8) Uani 1 1 d . . . . .
H126 H 0.438500 0.695092 0.119108 0.050 Uiso 1 1 calc R U . . .
C127 C 0.5451(4) 0.66763(14) 0.07928(12) 0.0582(11) Uani 1 1 d . . . . .
H127 H 0.541108 0.692180 0.061976 0.070 Uiso 1 1 calc R U . . .
C128 C 0.6101(4) 0.63020(14) 0.07055(11) 0.0545(10) Uani 1 1 d . . . . .
H128 H 0.650386 0.628965 0.047179 0.065 Uiso 1 1 calc R U . . .
C129 C 0.6169(3) 0.59443(12) 0.09561(11) 0.0448(8) Uani 1 1 d . . . . .
H129 H 0.660477 0.568380 0.089265 0.054 Uiso 1 1 calc R U . . .
C130 C 0.5598(3) 0.59664(11) 0.13013(9) 0.0368(7) Uani 1 1 d . . . . .
H130 H 0.566044 0.572381 0.147649 0.044 Uiso 1 1 calc R U . . .
C131 C 0.3537(3) 0.58632(9) 0.19373(9) 0.0291(6) Uani 1 1 d . . . . .
C132 C 0.3310(3) 0.57276(11) 0.23079(9) 0.0357(6) Uani 1 1 d . . . . .
H132 H 0.361246 0.589552 0.251448 0.043 Uiso 1 1 calc R U . . .
C133 C 0.2643(4) 0.53476(12) 0.23755(10) 0.0454(8) Uani 1 1 d . . . . .
H133 H 0.249047 0.525740 0.262887 0.055 Uiso 1 1 calc R U . . .
C134 C 0.2199(3) 0.50993(11) 0.20786(12) 0.0471(8) Uani 1 1 d . . . . .
H134 H 0.174534 0.483891 0.212656 0.056 Uiso 1 1 calc R U . . .
C135 C 0.2424(4) 0.52342(12) 0.17086(11) 0.0459(8) Uani 1 1 d . . . . .
H135 H 0.212480 0.506320 0.150331 0.055 Uiso 1 1 calc R U . . .
C136 C 0.3080(3) 0.56166(11) 0.16358(10) 0.0372(7) Uani 1 1 d . . . . .
H136 H 0.321754 0.570962 0.138214 0.045 Uiso 1 1 calc R U . . .
O1R O 0.9083(6) 0.6385(3) 0.07542(19) 0.103(2) Uani 0.793(10) 1 d D . P C 1
C1R C 0.9334(8) 0.6068(2) 0.1038(2) 0.079(2) Uani 0.793(10) 1 d D . P C 1
H1R1 H 0.954909 0.577449 0.092375 0.095 Uiso 0.793(10) 1 calc R U P C 1
H1R2 H 0.865612 0.602043 0.120280 0.095 Uiso 0.793(10) 1 calc R U P C 1
C2R C 1.0295(7) 0.6250(3) 0.1261(2) 0.086(3) Uani 0.793(10) 1 d D . P C 1
H2R1 H 1.083416 0.600606 0.133170 0.103 Uiso 0.793(10) 1 calc R U P C 1
H2R2 H 1.000957 0.639544 0.149593 0.103 Uiso 0.793(10) 1 calc R U P C 1
C3R C 1.0871(14) 0.6588(6) 0.1015(3) 0.101(3) Uani 0.793(10) 1 d D . P C 1
H3R1 H 1.162707 0.647520 0.092940 0.121 Uiso 0.793(10) 1 calc R U P C 1
H3R2 H 1.098112 0.687719 0.115155 0.121 Uiso 0.793(10) 1 calc R U P C 1
C4R C 1.0067(9) 0.6646(3) 0.0686(3) 0.085(3) Uani 0.793(10) 1 d D . P C 1
H4R1 H 0.985505 0.696821 0.065826 0.102 Uiso 0.793(10) 1 calc R U P C 1
H4R2 H 1.044276 0.654551 0.044908 0.102 Uiso 0.793(10) 1 calc R U P C 1
O1W O 0.964(2) 0.6123(10) 0.0610(7) 0.103(2) Uani 0.207(10) 1 d D . P C 2
C1W C 0.933(3) 0.5932(11) 0.0950(8) 0.079(2) Uani 0.207(10) 1 d D . P C 2
H1W1 H 0.915852 0.560587 0.092506 0.095 Uiso 0.207(10) 1 calc R U P C 2
H1W2 H 0.867142 0.608948 0.106797 0.095 Uiso 0.207(10) 1 calc R U P C 2
C2W C 1.043(3) 0.6016(12) 0.1159(10) 0.086(3) Uani 0.207(10) 1 d D . P C 2
H2W1 H 1.031396 0.598471 0.143612 0.103 Uiso 0.207(10) 1 calc R U P C 2
H2W2 H 1.103141 0.580246 0.107694 0.103 Uiso 0.207(10) 1 calc R U P C 2
C3W C 1.073(7) 0.6485(19) 0.1059(14) 0.101(3) Uani 0.207(10) 1 d D . P C 2
H3W1 H 1.157016 0.653328 0.106838 0.121 Uiso 0.207(10) 1 calc R U P C 2
H3W2 H 1.034655 0.670513 0.122700 0.121 Uiso 0.207(10) 1 calc R U P C 2
C4W C 1.029(4) 0.6515(13) 0.0660(12) 0.085(3) Uani 0.207(10) 1 d D . P C 2
H4W1 H 0.980429 0.678808 0.062771 0.102 Uiso 0.207(10) 1 calc R U P C 2
H4W2 H 1.092669 0.652710 0.047659 0.102 Uiso 0.207(10) 1 calc R U P C 2
O1S O 0.7680(6) 0.5224(2) -0.04207(16) 0.1074(16) Uani 0.810(7) 1 d D U P D 1
C2S C 0.8604(10) 0.5205(4) -0.0114(3) 0.102(2) Uani 0.810(7) 1 d D U P D 1
H2S1 H 0.889373 0.489288 -0.008083 0.123 Uiso 0.810(7) 1 calc R U P D 1
H2S2 H 0.925475 0.540610 -0.017698 0.123 Uiso 0.810(7) 1 calc R U P D 1
C3S C 0.8021(11) 0.5359(4) 0.0224(3) 0.116(2) Uani 0.810(7) 1 d D U P D 1
H3S1 H 0.816637 0.514197 0.043264 0.139 Uiso 0.810(7) 1 calc R U P D 1
H3S2 H 0.833976 0.565521 0.030114 0.139 Uiso 0.810(7) 1 calc R U P D 1
C4S C 0.6881(9) 0.5400(3) 0.0173(2) 0.0921(19) Uani 0.810(7) 1 d D U P D 1
H4S1 H 0.666149 0.572316 0.016975 0.111 Uiso 0.810(7) 1 calc R U P D 1
H4S2 H 0.646366 0.524929 0.038193 0.111 Uiso 0.810(7) 1 calc R U P D 1
C5S C 0.6599(8) 0.5199(3) -0.01715(18) 0.0825(19) Uani 0.810(7) 1 d D U P D 1
H5S1 H 0.595594 0.536207 -0.029320 0.099 Uiso 0.810(7) 1 calc R U P D 1
H5S2 H 0.636840 0.488017 -0.013224 0.099 Uiso 0.810(7) 1 calc R U P D 1
O2V O 0.874(3) 0.5125(12) -0.0221(8) 0.102(2) Uani 0.190(7) 1 d D U P D 2
C3V C 0.899(3) 0.5388(13) 0.0144(9) 0.108(4) Uani 0.190(7) 1 d D U P D 2
H3V1 H 0.892689 0.519656 0.037281 0.130 Uiso 0.190(7) 1 calc R U P D 2
H3V2 H 0.974915 0.553863 0.013809 0.130 Uiso 0.190(7) 1 calc R U P D 2
C4V C 0.807(3) 0.5700(11) 0.0111(11) 0.116(2) Uani 0.190(7) 1 d D U P D 2
H4V1 H 0.802718 0.588794 0.034249 0.139 Uiso 0.190(7) 1 calc R U P D 2
H4V2 H 0.820580 0.590231 -0.010793 0.139 Uiso 0.190(7) 1 calc R U P D 2
C5V C 0.707(3) 0.5474(12) 0.0063(11) 0.0921(19) Uani 0.190(7) 1 d D U P D 2
H5V1 H 0.654612 0.564137 -0.010720 0.111 Uiso 0.190(7) 1 calc R U P D 2
H5V2 H 0.668469 0.541953 0.030803 0.111 Uiso 0.190(7) 1 calc R U P D 2
C1V C 0.744(3) 0.5062(11) -0.0106(11) 0.1074(16) Uani 0.190(7) 1 d D U P D 2
H1V1 H 0.696965 0.499266 -0.033197 0.129 Uiso 0.190(7) 1 calc R U P D 2
H1V2 H 0.736067 0.480948 0.007693 0.129 Uiso 0.190(7) 1 calc R U P D 2
O1T O 0.7858(11) 0.1529(4) 0.0335(4) 0.183(5) Uani 0.723(10) 1 d D U P E 1
C1T C 0.8867(16) 0.1309(6) 0.0419(6) 0.161(4) Uani 0.723(10) 1 d D U P E 1
H1T1 H 0.914771 0.139233 0.067438 0.193 Uiso 0.723(10) 1 calc R U P E 1
H1T2 H 0.946744 0.137869 0.022987 0.193 Uiso 0.723(10) 1 calc R U P E 1
C2T C 0.8517(16) 0.0795(5) 0.0403(7) 0.161(4) Uani 0.723(10) 1 d D U P E 1
H2T1 H 0.903760 0.062251 0.023497 0.193 Uiso 0.723(10) 1 calc R U P E 1
H2T2 H 0.852421 0.065758 0.065844 0.193 Uiso 0.723(10) 1 calc R U P E 1
C3T C 0.7400(17) 0.0811(5) 0.0254(6) 0.165(6) Uani 0.723(10) 1 d D U P E 1
H3T1 H 0.691241 0.058792 0.038764 0.198 Uiso 0.723(10) 1 calc R U P E 1
H3T2 H 0.741929 0.072738 -0.001776 0.198 Uiso 0.723(10) 1 calc R U P E 1
C4T C 0.6873(16) 0.1287(7) 0.0297(7) 0.167(6) Uani 0.723(10) 1 d D U P E 1
H4T1 H 0.643329 0.137801 0.006970 0.200 Uiso 0.723(10) 1 calc R U P E 1
H4T2 H 0.637972 0.131004 0.052449 0.200 Uiso 0.723(10) 1 calc R U P E 1
O1U O 0.911(3) 0.1013(10) 0.0595(9) 0.161(4) Uani 0.277(10) 1 d D U P E 2
C1U C 0.796(3) 0.0717(11) 0.0578(13) 0.137(10) Uani 0.277(10) 1 d D U P E 2
H1U1 H 0.808613 0.047144 0.039241 0.165 Uiso 0.277(10) 1 calc R U P E 2
H1U2 H 0.786122 0.057326 0.082929 0.165 Uiso 0.277(10) 1 calc R U P E 2
C2U C 0.681(4) 0.0961(14) 0.0474(16) 0.165(6) Uani 0.277(10) 1 d D U P E 2
H2U1 H 0.621087 0.074297 0.039358 0.198 Uiso 0.277(10) 1 calc R U P E 2
H2U2 H 0.651600 0.114708 0.068555 0.198 Uiso 0.277(10) 1 calc R U P E 2
C3U C 0.719(4) 0.123(2) 0.0167(17) 0.167(6) Uani 0.277(10) 1 d D U P E 2
H3U1 H 0.692520 0.154620 0.019076 0.200 Uiso 0.277(10) 1 calc R U P E 2
H3U2 H 0.694380 0.110533 -0.007933 0.200 Uiso 0.277(10) 1 calc R U P E 2
C4U C 0.854(4) 0.1195(16) 0.0217(13) 0.161(4) Uani 0.277(10) 1 d D U P E 2
H4U1 H 0.884811 0.150215 0.017336 0.193 Uiso 0.277(10) 1 calc R U P E 2
H4U2 H 0.882140 0.100315 0.000796 0.193 Uiso 0.277(10) 1 calc R U P E 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 O1 1.474(2) . ?
P1 N1 1.557(2) . ?
P1 Se2 2.3019(8) . ?
P1 Se1 2.3173(8) . ?
N1 C1 1.390(3) . ?
Se1 C79 1.934(3) . ?
Se2 C85 1.915(3) . ?
C1 C2 1.419(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.490(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C43 1.487(4) . ?
C7 C12 1.393(4) . ?
C7 C8 1.403(4) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(4) . ?
C9 C13 1.507(4) . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 C28 1.504(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(5) . ?
C13 C18 1.404(5) . ?
C14 C15 1.404(5) . ?
C14 C19 1.517(6) . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C16 C22 1.530(5) . ?
C17 C18 1.401(4) . ?
C17 H17 0.9500 . ?
C18 C25 1.528(5) . ?
C19 C20D 1.515(15) . ?
C19 C20 1.532(11) . ?
C19 C21D 1.540(16) . ?
C19 C21 1.549(11) . ?
C19 H19D 1.0000 . ?
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 . ?
C20D H20D 0.9800 . ?
C20D H20E 0.9800 . ?
C20D H20F 0.9800 . ?
C21D H21D 0.9800 . ?
C21D H21E 0.9800 . ?
C21D H21F 0.9800 . ?
C22 C24 1.415(8) . ?
C22 C23 1.467(8) . ?
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(6) . ?
C25 C26 1.529(6) . ?
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(5) . ?
C28 C33 1.402(5) . ?
C29 C30 1.416(5) . ?
C29 C34 1.507(5) . ?
C30 C31 1.376(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(5) . ?
C31 C37 1.535(5) . ?
C32 C33 1.401(4) . ?
C32 H32 0.9500 . ?
C33 C40 1.520(5) . ?
C34 C36 1.527(6) . ?
C34 C35 1.530(6) . ?
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 1.502(6) . ?
C37 C39 1.518(5) . ?
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 1.520(6) . ?
C40 C42 1.530(6) . ?
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 C44 1.397(4) . ?
C43 C48 1.401(4) . ?
C44 C45 1.392(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(4) . ?
C45 C49 1.504(4) . ?
C46 C47 1.393(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(4) . ?
C47 C64 1.507(8) . ?
C47 C64A 1.576(13) . ?
C48 H48 0.9500 . ?
C49 C54 1.396(6) . ?
C49 C50 1.412(6) . ?
C50 C51 1.409(4) . ?
C50 C55 1.518(6) . ?
C51 C52 1.380(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(7) . ?
C52 C58 1.538(5) . ?
C53 C54 1.406(5) . ?
C53 H53 0.9500 . ?
C54 C61 1.513(7) . ?
C55 C57 1.510(6) . ?
C55 C56 1.511(6) . ?
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 C60 1.490(7) . ?
C58 C59 1.500(6) . ?
C58 H58 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 . ?
C61 C62 1.498(7) . ?
C61 C63 1.540(7) . ?
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 C65 1.396(10) . ?
C64 C69 1.411(9) . ?
C65 C66 1.406(9) . ?
C65 C70 1.505(11) . ?
C66 C67 1.368(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.399(11) . ?
C67 C73 1.551(8) . ?
C68 C69 1.413(10) . ?
C68 H68 0.9500 . ?
C69 C76 1.515(11) . ?
C70 C72 1.519(9) . ?
C70 C71 1.535(11) . ?
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 1.456(12) . ?
C73 C75 1.519(12) . ?
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 C78 1.498(12) . ?
C76 C77 1.527(11) . ?
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 . ?
C64A C65A 1.391(14) . ?
C64A C69A 1.402(14) . ?
C65A C66A 1.417(13) . ?
C65A C70A 1.497(15) . ?
C66A C67A 1.387(15) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.383(14) . ?
C67A C73A 1.526(11) . ?
C68A C69A 1.393(12) . ?
C68A H68A 0.9500 . ?
C69A C76A 1.514(15) . ?
C70A C72A 1.512(15) . ?
C70A C71A 1.532(14) . ?
C70A H70A 1.0000 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73A C74A 1.444(15) . ?
C73A C75A 1.481(14) . ?
C73A H73A 1.0000 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76A C78A 1.492(16) . ?
C76A C77A 1.530(15) . ?
C76A H76A 1.0000 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79 C84 1.360(6) . ?
C79 C80 1.395(6) . ?
C80 C81 1.388(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.367(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.374(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.402(6) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.371(5) . ?
C85 C86 1.379(5) . ?
C86 C87 1.382(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.368(7) . ?
C87 H87 0.9500 . ?
C88 C89 1.373(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.391(6) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
N101 P101 1.576(3) . ?
N101 P102 1.579(2) . ?
P101 C113 1.798(3) . ?
P101 C101 1.798(3) . ?
P101 C107 1.801(3) . ?
P102 C131 1.794(3) . ?
P102 C119 1.799(3) . ?
P102 C125 1.804(3) . ?
C101 C102 1.382(5) . ?
C101 C106 1.389(5) . ?
C102 C103 1.392(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.359(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.376(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.382(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.384(5) . ?
C107 C112 1.395(5) . ?
C108 C109 1.389(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.377(7) . ?
C109 H109 0.9500 . ?
C110 C111 1.366(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.390(6) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C114 1.385(5) . ?
C113 C118 1.391(5) . ?
C114 C115 1.401(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.362(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.370(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.384(5) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.381(5) . ?
C119 C124 1.394(4) . ?
C120 C121 1.391(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.387(6) . ?
C121 H121 0.9500 . ?
C122 C123 1.374(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(5) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C130 1.388(4) . ?
C125 C126 1.389(4) . ?
C126 C127 1.395(5) . ?
C126 H126 0.9500 . ?
C127 C128 1.376(6) . ?
C127 H127 0.9500 . ?
C128 C129 1.382(5) . ?
C128 H128 0.9500 . ?
C129 C130 1.389(5) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C132 1.393(4) . ?
C131 C136 1.396(4) . ?
C132 C133 1.388(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.380(6) . ?
C133 H133 0.9500 . ?
C134 C135 1.390(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.390(5) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
O1R C4R 1.403(10) . ?
O1R C1R 1.405(9) . ?
C1R C2R 1.472(9) . ?
C1R H1R1 0.9900 . ?
C1R H1R2 0.9900 . ?
C2R C3R 1.483(11) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C4R 1.504(11) . ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C4R H4R1 0.9900 . ?
C4R H4R2 0.9900 . ?
O1W C1W 1.37(2) . ?
O1W C4W 1.40(2) . ?
C1W C2W 1.50(2) . ?
C1W H1W1 0.9900 . ?
C1W H1W2 0.9900 . ?
C2W C3W 1.47(3) . ?
C2W H2W1 0.9900 . ?
C2W H2W2 0.9900 . ?
C3W C4W 1.50(2) . ?
C3W H3W1 0.9900 . ?
C3W H3W2 0.9900 . ?
C4W H4W1 0.9900 . ?
C4W H4W2 0.9900 . ?
O1S C2S 1.530(12) . ?
O1S C5S 1.539(10) . ?
C2S C3S 1.446(12) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.348(14) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.392(10) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
O2V C3V 1.53(2) . ?
O2V C1V 1.58(2) . ?
C3V C4V 1.42(2) . ?
C3V H3V1 0.9900 . ?
C3V H3V2 0.9900 . ?
C4V C5V 1.35(3) . ?
C4V H4V1 0.9900 . ?
C4V H4V2 0.9900 . ?
C5V C1V 1.42(2) . ?
C5V H5V1 0.9900 . ?
C5V H5V2 0.9900 . ?
C1V H1V1 0.9900 . ?
C1V H1V2 0.9900 . ?
O1T C4T 1.359(19) . ?
O1T C1T 1.377(18) . ?
C1T C2T 1.57(2) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.41(2) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.54(2) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
O1U C4U 1.59(4) . ?
O1U C1U 1.60(4) . ?
C1U C2U 1.57(5) . ?
C1U C4U 2.02(6) . ?
C1U H1U1 0.9900 . ?
C1U H1U2 0.9900 . ?
C2U C3U 1.42(8) . ?
C2U H2U1 0.9900 . ?
C2U H2U2 0.9900 . ?
C3U C4U 1.58(5) . ?
C3U H3U1 0.9900 . ?
C3U H3U2 0.9900 . ?
C4U H4U1 0.9900 . ?
C4U H4U2 0.9900 . ?
 
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
O1 P1 N1 119.65(13) . . ?
O1 P1 Se2 111.08(10) . . ?
N1 P1 Se2 106.70(9) . . ?
O1 P1 Se1 108.87(10) . . ?
N1 P1 Se1 104.49(9) . . ?
Se2 P1 Se1 104.93(3) . . ?
C1 N1 P1 128.50(18) . . ?
C79 Se1 P1 109.20(12) . . ?
C85 Se2 P1 99.99(10) . . ?
N1 C1 C2 120.8(2) . . ?
N1 C1 C6 121.2(2) . . ?
C2 C1 C6 117.9(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C7 117.1(2) . . ?
C1 C2 C7 122.9(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C43 116.9(2) . . ?
C1 C6 C43 123.8(3) . . ?
C12 C7 C8 117.8(2) . . ?
C12 C7 C2 118.8(2) . . ?
C8 C7 C2 123.2(2) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 C13 119.4(2) . . ?
C10 C9 C13 120.8(3) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 C28 117.4(2) . . ?
C10 C11 C28 123.9(2) . . ?
C7 C12 C11 122.4(2) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C18 120.1(3) . . ?
C14 C13 C9 119.7(3) . . ?
C18 C13 C9 120.1(3) . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 C19 122.2(3) . . ?
C15 C14 C19 119.5(3) . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C22 117.8(4) . . ?
C15 C16 C22 123.9(4) . . ?
C16 C17 C18 121.9(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 119.0(3) . . ?
C17 C18 C25 117.5(3) . . ?
C13 C18 C25 123.5(3) . . ?
C20D C19 C14 117.5(11) . . ?
C14 C19 C20 110.4(7) . . ?
C20D C19 C21D 111.7(12) . . ?
C14 C19 C21D 109.6(11) . . ?
C14 C19 C21 110.6(8) . . ?
C20 C19 C21 113.1(8) . . ?
C20D C19 H19D 105.7 . . ?
C14 C19 H19D 105.7 . . ?
C21D C19 H19D 105.7 . . ?
C14 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
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 . . ?
C19 C20D H20D 109.5 . . ?
C19 C20D H20E 109.5 . . ?
H20D C20D H20E 109.5 . . ?
C19 C20D H20F 109.5 . . ?
H20D C20D H20F 109.5 . . ?
H20E C20D H20F 109.5 . . ?
C19 C21D H21D 109.5 . . ?
C19 C21D H21E 109.5 . . ?
H21D C21D H21E 109.5 . . ?
C19 C21D H21F 109.5 . . ?
H21D C21D H21F 109.5 . . ?
H21E C21D H21F 109.5 . . ?
C24 C22 C23 121.3(6) . . ?
C24 C22 C16 115.3(5) . . ?
C23 C22 C16 112.6(4) . . ?
C24 C22 H22 101.0 . . ?
C23 C22 H22 101.0 . . ?
C16 C22 H22 101.0 . . ?
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 111.3(3) . . ?
C27 C25 C26 111.6(4) . . ?
C18 C25 C26 111.0(3) . . ?
C27 C25 H25 107.6 . . ?
C18 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
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 119.9(3) . . ?
C29 C28 C11 119.0(3) . . ?
C33 C28 C11 120.8(3) . . ?
C28 C29 C30 118.0(3) . . ?
C28 C29 C34 122.0(3) . . ?
C30 C29 C34 120.0(3) . . ?
C31 C30 C29 122.4(3) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C32 C31 C30 118.4(3) . . ?
C32 C31 C37 119.8(3) . . ?
C30 C31 C37 121.8(3) . . ?
C31 C32 C33 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 119.3(3) . . ?
C32 C33 C40 118.6(3) . . ?
C28 C33 C40 122.1(3) . . ?
C29 C34 C36 111.5(3) . . ?
C29 C34 C35 111.7(3) . . ?
C36 C34 C35 110.3(4) . . ?
C29 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
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 111.6(3) . . ?
C38 C37 C31 111.6(3) . . ?
C39 C37 C31 110.7(3) . . ?
C38 C37 H37 107.5 . . ?
C39 C37 H37 107.5 . . ?
C31 C37 H37 107.5 . . ?
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 . . ?
C33 C40 C41 109.8(3) . . ?
C33 C40 C42 114.6(3) . . ?
C41 C40 C42 109.5(4) . . ?
C33 C40 H40 107.5 . . ?
C41 C40 H40 107.5 . . ?
C42 C40 H40 107.5 . . ?
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 . . ?
C44 C43 C48 118.4(3) . . ?
C44 C43 C6 123.0(3) . . ?
C48 C43 C6 118.4(3) . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.3(3) . . ?
C44 C45 C49 122.6(3) . . ?
C46 C45 C49 118.1(3) . . ?
C47 C46 C45 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 118.4(3) . . ?
C48 C47 C64 118.6(4) . . ?
C46 C47 C64 122.3(4) . . ?
C48 C47 C64A 117.0(5) . . ?
C46 C47 C64A 122.1(5) . . ?
C47 C48 C43 121.9(3) . . ?
C47 C48 H48 119.0 . . ?
C43 C48 H48 119.0 . . ?
C54 C49 C50 121.1(3) . . ?
C54 C49 C45 119.3(4) . . ?
C50 C49 C45 119.5(4) . . ?
C51 C50 C49 117.8(4) . . ?
C51 C50 C55 119.5(4) . . ?
C49 C50 C55 122.7(3) . . ?
C52 C51 C50 122.1(4) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C51 C52 C53 118.6(3) . . ?
C51 C52 C58 118.7(4) . . ?
C53 C52 C58 122.6(4) . . ?
C52 C53 C54 122.1(4) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C53 118.2(4) . . ?
C49 C54 C61 121.6(3) . . ?
C53 C54 C61 120.2(4) . . ?
C57 C55 C56 111.4(5) . . ?
C57 C55 C50 112.5(3) . . ?
C56 C55 C50 111.4(4) . . ?
C57 C55 H55 107.1 . . ?
C56 C55 H55 107.1 . . ?
C50 C55 H55 107.1 . . ?
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 . . ?
C60 C58 C59 109.9(5) . . ?
C60 C58 C52 113.5(4) . . ?
C59 C58 C52 110.9(3) . . ?
C60 C58 H58 107.4 . . ?
C59 C58 H58 107.4 . . ?
C52 C58 H58 107.4 . . ?
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 . . ?
C62 C61 C54 113.8(4) . . ?
C62 C61 C63 110.5(5) . . ?
C54 C61 C63 110.2(4) . . ?
C62 C61 H61 107.3 . . ?
C54 C61 H61 107.3 . . ?
C63 C61 H61 107.3 . . ?
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 . . ?
C65 C64 C69 120.8(7) . . ?
C65 C64 C47 126.1(7) . . ?
C69 C64 C47 112.9(6) . . ?
C64 C65 C66 118.5(8) . . ?
C64 C65 C70 122.6(6) . . ?
C66 C65 C70 118.9(8) . . ?
C67 C66 C65 122.0(7) . . ?
C67 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C66 C67 C68 119.5(6) . . ?
C66 C67 C73 118.5(7) . . ?
C68 C67 C73 121.8(9) . . ?
C67 C68 C69 120.6(8) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C64 C69 C68 118.5(8) . . ?
C64 C69 C76 121.2(6) . . ?
C68 C69 C76 120.2(8) . . ?
C65 C70 C72 111.8(7) . . ?
C65 C70 C71 111.4(6) . . ?
C72 C70 C71 109.6(7) . . ?
C65 C70 H70 108.0 . . ?
C72 C70 H70 108.0 . . ?
C71 C70 H70 108.0 . . ?
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 114.3(10) . . ?
C74 C73 C67 113.3(8) . . ?
C75 C73 C67 109.2(6) . . ?
C74 C73 H73 106.5 . . ?
C75 C73 H73 106.5 . . ?
C67 C73 H73 106.5 . . ?
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 . . ?
C78 C76 C69 114.5(9) . . ?
C78 C76 C77 109.9(8) . . ?
C69 C76 C77 114.7(7) . . ?
C78 C76 H76 105.7 . . ?
C69 C76 H76 105.7 . . ?
C77 C76 H76 105.7 . . ?
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 . . ?
C65A C64A C69A 122.7(10) . . ?
C65A C64A C47 108.5(10) . . ?
C69A C64A C47 128.7(10) . . ?
C64A C65A C66A 117.0(11) . . ?
C64A C65A C70A 122.9(9) . . ?
C66A C65A C70A 120.1(11) . . ?
C67A C66A C65A 121.7(11) . . ?
C67A C66A H66A 119.1 . . ?
C65A C66A H66A 119.1 . . ?
C68A C67A C66A 118.8(9) . . ?
C68A C67A C73A 118.9(10) . . ?
C66A C67A C73A 122.1(12) . . ?
C67A C68A C69A 122.2(11) . . ?
C67A C68A H68A 118.9 . . ?
C69A C68A H68A 118.9 . . ?
C68A C69A C64A 117.5(12) . . ?
C68A C69A C76A 120.2(12) . . ?
C64A C69A C76A 122.3(8) . . ?
C65A C70A C72A 111.5(10) . . ?
C65A C70A C71A 112.0(11) . . ?
C72A C70A C71A 111.5(12) . . ?
C65A C70A H70A 107.2 . . ?
C72A C70A H70A 107.2 . . ?
C71A C70A H70A 107.2 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C70A C72A H72D 109.5 . . ?
C70A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C70A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C74A C73A C75A 114.5(14) . . ?
C74A C73A C67A 116.1(11) . . ?
C75A C73A C67A 110.6(8) . . ?
C74A C73A H73A 104.8 . . ?
C75A C73A H73A 104.8 . . ?
C67A C73A H73A 104.8 . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C73A C75A H75D 109.5 . . ?
C73A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C73A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C78A C76A C69A 111.6(13) . . ?
C78A C76A C77A 110.0(12) . . ?
C69A C76A C77A 115.4(10) . . ?
C78A C76A H76A 106.4 . . ?
C69A C76A H76A 106.4 . . ?
C77A C76A H76A 106.4 . . ?
C76A C77A H77D 109.5 . . ?
C76A C77A H77E 109.5 . . ?
H77D C77A H77E 109.5 . . ?
C76A C77A H77F 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C76A C78A H78D 109.5 . . ?
C76A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C76A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C84 C79 C80 120.4(3) . . ?
C84 C79 Se1 125.3(3) . . ?
C80 C79 Se1 114.2(3) . . ?
C81 C80 C79 119.5(4) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C82 C81 C80 120.3(5) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C81 C82 C83 119.9(4) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 120.5(5) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C79 C84 C83 119.4(4) . . ?
C79 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C90 C85 C86 120.5(3) . . ?
C90 C85 Se2 119.8(3) . . ?
C86 C85 Se2 119.6(3) . . ?
C85 C86 C87 119.6(4) . . ?
C85 C86 H86 120.2 . . ?
C87 C86 H86 120.2 . . ?
C88 C87 C86 120.3(4) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C87 C88 C89 120.0(4) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 C90 120.1(4) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C85 C90 C89 119.4(4) . . ?
C85 C90 H90 120.3 . . ?
C89 C90 H90 120.3 . . ?
P101 N101 P102 144.47(17) . . ?
N101 P101 C113 114.22(15) . . ?
N101 P101 C101 106.93(15) . . ?
C113 P101 C101 106.61(14) . . ?
N101 P101 C107 113.74(14) . . ?
C113 P101 C107 107.97(15) . . ?
C101 P101 C107 106.89(16) . . ?
N101 P102 C131 111.21(14) . . ?
N101 P102 C119 107.61(13) . . ?
C131 P102 C119 107.64(14) . . ?
N101 P102 C125 113.99(14) . . ?
C131 P102 C125 107.23(14) . . ?
C119 P102 C125 108.98(14) . . ?
C102 C101 C106 119.7(3) . . ?
C102 C101 P101 119.3(3) . . ?
C106 C101 P101 120.8(3) . . ?
C101 C102 C103 119.1(4) . . ?
C101 C102 H102 120.4 . . ?
C103 C102 H102 120.4 . . ?
C104 C103 C102 121.1(4) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C103 C104 C105 120.0(4) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 C106 120.1(5) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0(4) . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C108 C107 C112 119.1(3) . . ?
C108 C107 P101 119.6(3) . . ?
C112 C107 P101 121.4(3) . . ?
C107 C108 C109 120.2(4) . . ?
C107 C108 H108 119.9 . . ?
C109 C108 H108 119.9 . . ?
C110 C109 C108 120.1(4) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C111 C110 C109 120.3(4) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C110 C111 C112 120.1(4) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 H111 119.9 . . ?
C111 C112 C107 120.1(4) . . ?
C111 C112 H112 119.9 . . ?
C107 C112 H112 119.9 . . ?
C114 C113 C118 120.0(3) . . ?
C114 C113 P101 121.8(3) . . ?
C118 C113 P101 118.0(3) . . ?
C113 C114 C115 118.6(4) . . ?
C113 C114 H114 120.7 . . ?
C115 C114 H114 120.7 . . ?
C116 C115 C114 121.1(4) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C115 C116 C117 120.2(4) . . ?
C115 C116 H116 119.9 . . ?
C117 C116 H116 119.9 . . ?
C116 C117 C118 120.2(4) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C117 C118 C113 119.9(4) . . ?
C117 C118 H118 120.0 . . ?
C113 C118 H118 120.0 . . ?
C120 C119 C124 119.5(3) . . ?
C120 C119 P102 121.2(2) . . ?
C124 C119 P102 119.2(2) . . ?
C119 C120 C121 120.3(3) . . ?
C119 C120 H120 119.8 . . ?
C121 C120 H120 119.8 . . ?
C122 C121 C120 119.7(4) . . ?
C122 C121 H121 120.1 . . ?
C120 C121 H121 120.1 . . ?
C123 C122 C121 120.4(3) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C122 C123 C124 119.9(3) . . ?
C122 C123 H123 120.1 . . ?
C124 C123 H123 120.1 . . ?
C123 C124 C119 120.2(3) . . ?
C123 C124 H124 119.9 . . ?
C119 C124 H124 119.9 . . ?
C130 C125 C126 119.7(3) . . ?
C130 C125 P102 117.9(2) . . ?
C126 C125 P102 122.1(2) . . ?
C125 C126 C127 119.6(3) . . ?
C125 C126 H126 120.2 . . ?
C127 C126 H126 120.2 . . ?
C128 C127 C126 120.2(3) . . ?
C128 C127 H127 119.9 . . ?
C126 C127 H127 119.9 . . ?
C127 C128 C129 120.3(3) . . ?
C127 C128 H128 119.9 . . ?
C129 C128 H128 119.9 . . ?
C128 C129 C130 119.8(3) . . ?
C128 C129 H129 120.1 . . ?
C130 C129 H129 120.1 . . ?
C125 C130 C129 120.2(3) . . ?
C125 C130 H130 119.9 . . ?
C129 C130 H130 119.9 . . ?
C132 C131 C136 119.5(3) . . ?
C132 C131 P102 118.8(2) . . ?
C136 C131 P102 121.5(2) . . ?
C133 C132 C131 120.1(3) . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C134 C133 C132 120.7(3) . . ?
C134 C133 H133 119.6 . . ?
C132 C133 H133 119.6 . . ?
C133 C134 C135 119.3(3) . . ?
C133 C134 H134 120.3 . . ?
C135 C134 H134 120.3 . . ?
C134 C135 C136 120.7(3) . . ?
C134 C135 H135 119.6 . . ?
C136 C135 H135 119.6 . . ?
C135 C136 C131 119.6(3) . . ?
C135 C136 H136 120.2 . . ?
C131 C136 H136 120.2 . . ?
C4R O1R C1R 108.6(6) . . ?
O1R C1R C2R 107.1(6) . . ?
O1R C1R H1R1 110.3 . . ?
C2R C1R H1R1 110.3 . . ?
O1R C1R H1R2 110.3 . . ?
C2R C1R H1R2 110.3 . . ?
H1R1 C1R H1R2 108.5 . . ?
C1R C2R C3R 106.2(6) . . ?
C1R C2R H2R1 110.5 . . ?
C3R C2R H2R1 110.5 . . ?
C1R C2R H2R2 110.5 . . ?
C3R C2R H2R2 110.5 . . ?
H2R1 C2R H2R2 108.7 . . ?
C2R C3R C4R 104.2(8) . . ?
C2R C3R H3R1 110.9 . . ?
C4R C3R H3R1 110.9 . . ?
C2R C3R H3R2 110.9 . . ?
C4R C3R H3R2 110.9 . . ?
H3R1 C3R H3R2 108.9 . . ?
O1R C4R C3R 108.4(7) . . ?
O1R C4R H4R1 110.0 . . ?
C3R C4R H4R1 110.0 . . ?
O1R C4R H4R2 110.0 . . ?
C3R C4R H4R2 110.0 . . ?
H4R1 C4R H4R2 108.4 . . ?
C1W O1W C4W 112(2) . . ?
O1W C1W C2W 98(2) . . ?
O1W C1W H1W1 112.2 . . ?
C2W C1W H1W1 112.2 . . ?
O1W C1W H1W2 112.2 . . ?
C2W C1W H1W2 112.2 . . ?
H1W1 C1W H1W2 109.8 . . ?
C3W C2W C1W 104(2) . . ?
C3W C2W H2W1 111.0 . . ?
C1W C2W H2W1 111.0 . . ?
C3W C2W H2W2 111.0 . . ?
C1W C2W H2W2 111.0 . . ?
H2W1 C2W H2W2 109.0 . . ?
C2W C3W C4W 102(2) . . ?
C2W C3W H3W1 111.5 . . ?
C4W C3W H3W1 111.5 . . ?
C2W C3W H3W2 111.5 . . ?
C4W C3W H3W2 111.5 . . ?
H3W1 C3W H3W2 109.3 . . ?
O1W C4W C3W 104.8(19) . . ?
O1W C4W H4W1 110.8 . . ?
C3W C4W H4W1 110.8 . . ?
O1W C4W H4W2 110.8 . . ?
C3W C4W H4W2 110.8 . . ?
H4W1 C4W H4W2 108.9 . . ?
C2S O1S C5S 99.8(6) . . ?
C3S C2S O1S 104.0(9) . . ?
C3S C2S H2S1 111.0 . . ?
O1S C2S H2S1 111.0 . . ?
C3S C2S H2S2 111.0 . . ?
O1S C2S H2S2 111.0 . . ?
H2S1 C2S H2S2 109.0 . . ?
C4S C3S C2S 112.4(9) . . ?
C4S C3S H3S1 109.1 . . ?
C2S C3S H3S1 109.1 . . ?
C4S C3S H3S2 109.1 . . ?
C2S C3S H3S2 109.1 . . ?
H3S1 C3S H3S2 107.9 . . ?
C3S C4S C5S 108.2(7) . . ?
C3S C4S H4S1 110.1 . . ?
C5S C4S H4S1 110.1 . . ?
C3S C4S H4S2 110.1 . . ?
C5S C4S H4S2 110.1 . . ?
H4S1 C4S H4S2 108.4 . . ?
C4S C5S O1S 106.5(7) . . ?
C4S C5S H5S1 110.4 . . ?
O1S C5S H5S1 110.4 . . ?
C4S C5S H5S2 110.4 . . ?
O1S C5S H5S2 110.4 . . ?
H5S1 C5S H5S2 108.6 . . ?
C3V O2V C1V 92(2) . . ?
C4V C3V O2V 97(2) . . ?
C4V C3V H3V1 112.4 . . ?
O2V C3V H3V1 112.4 . . ?
C4V C3V H3V2 112.4 . . ?
O2V C3V H3V2 112.4 . . ?
H3V1 C3V H3V2 110.0 . . ?
C5V C4V C3V 110(2) . . ?
C5V C4V H4V1 109.7 . . ?
C3V C4V H4V1 109.7 . . ?
C5V C4V H4V2 109.7 . . ?
C3V C4V H4V2 109.7 . . ?
H4V1 C4V H4V2 108.2 . . ?
C4V C5V C1V 102.5(18) . . ?
C4V C5V H5V1 111.3 . . ?
C1V C5V H5V1 111.3 . . ?
C4V C5V H5V2 111.3 . . ?
C1V C5V H5V2 111.3 . . ?
H5V1 C5V H5V2 109.2 . . ?
C5V C1V O2V 107(2) . . ?
C5V C1V H1V1 110.3 . . ?
O2V C1V H1V1 110.3 . . ?
C5V C1V H1V2 110.3 . . ?
O2V C1V H1V2 110.3 . . ?
H1V1 C1V H1V2 108.5 . . ?
C4T O1T C1T 119.6(16) . . ?
O1T C1T C2T 103.1(13) . . ?
O1T C1T H1T1 111.1 . . ?
C2T C1T H1T1 111.1 . . ?
O1T C1T H1T2 111.1 . . ?
C2T C1T H1T2 111.1 . . ?
H1T1 C1T H1T2 109.1 . . ?
C3T C2T C1T 102.9(12) . . ?
C3T C2T H2T1 111.2 . . ?
C1T C2T H2T1 111.2 . . ?
C3T C2T H2T2 111.2 . . ?
C1T C2T H2T2 111.2 . . ?
H2T1 C2T H2T2 109.1 . . ?
C2T C3T C4T 111.2(14) . . ?
C2T C3T H3T1 109.4 . . ?
C4T C3T H3T1 109.4 . . ?
C2T C3T H3T2 109.4 . . ?
C4T C3T H3T2 109.4 . . ?
H3T1 C3T H3T2 108.0 . . ?
O1T C4T C3T 98.9(14) . . ?
O1T C4T H4T1 112.0 . . ?
C3T C4T H4T1 112.0 . . ?
O1T C4T H4T2 112.0 . . ?
C3T C4T H4T2 112.0 . . ?
H4T1 C4T H4T2 109.7 . . ?
C4U O1U C1U 79(3) . . ?
C2U C1U O1U 118(3) . . ?
C2U C1U C4U 79(2) . . ?
O1U C1U C4U 50.4(15) . . ?
C2U C1U H1U1 107.7 . . ?
O1U C1U H1U1 107.7 . . ?
C4U C1U H1U1 92.8 . . ?
C2U C1U H1U2 107.7 . . ?
O1U C1U H1U2 107.7 . . ?
C4U C1U H1U2 155.1 . . ?
H1U1 C1U H1U2 107.1 . . ?
C3U C2U C1U 99(2) . . ?
C3U C2U H2U1 111.9 . . ?
C1U C2U H2U1 111.9 . . ?
C3U C2U H2U2 111.9 . . ?
C1U C2U H2U2 111.9 . . ?
H2U1 C2U H2U2 109.6 . . ?
C2U C3U C4U 101(3) . . ?
C2U C3U H3U1 111.5 . . ?
C4U C3U H3U1 111.5 . . ?
C2U C3U H3U2 111.5 . . ?
C4U C3U H3U2 111.5 . . ?
H3U1 C3U H3U2 109.4 . . ?
C3U C4U O1U 122(3) . . ?
C3U C4U C1U 78(2) . . ?
O1U C4U C1U 51.0(16) . . ?
C3U C4U H4U1 106.7 . . ?
O1U C4U H4U1 106.7 . . ?
C1U C4U H4U1 149.7 . . ?
C3U C4U H4U2 106.7 . . ?
O1U C4U H4U2 106.7 . . ?
C1U C4U H4U2 100.4 . . ?
H4U1 C4U H4U2 106.6 . . ?
 
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
O1 P1 N1 C1 -160.5(2) . . . . ?
Se2 P1 N1 C1 -33.4(2) . . . . ?
Se1 P1 N1 C1 77.4(2) . . . . ?
P1 N1 C1 C2 -99.7(3) . . . . ?
P1 N1 C1 C6 81.8(3) . . . . ?
N1 C1 C2 C3 177.2(3) . . . . ?
C6 C1 C2 C3 -4.2(4) . . . . ?
N1 C1 C2 C7 -1.8(4) . . . . ?
C6 C1 C2 C7 176.8(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C7 C2 C3 C4 179.0(3) . . . . ?
C2 C3 C4 C5 2.7(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C1 -3.4(5) . . . . ?
C4 C5 C6 C43 176.4(3) . . . . ?
N1 C1 C6 C5 -175.6(3) . . . . ?
C2 C1 C6 C5 5.8(4) . . . . ?
N1 C1 C6 C43 4.6(4) . . . . ?
C2 C1 C6 C43 -174.0(3) . . . . ?
C3 C2 C7 C12 -37.8(4) . . . . ?
C1 C2 C7 C12 141.2(3) . . . . ?
C3 C2 C7 C8 137.8(3) . . . . ?
C1 C2 C7 C8 -43.1(4) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C2 C7 C8 C9 -175.2(3) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C7 C8 C9 C13 177.9(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C13 C9 C10 C11 -178.4(3) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C9 C10 C11 C28 178.7(3) . . . . ?
C8 C7 C12 C11 0.4(4) . . . . ?
C2 C7 C12 C11 176.2(3) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
C28 C11 C12 C7 -179.2(3) . . . . ?
C8 C9 C13 C14 -79.1(4) . . . . ?
C10 C9 C13 C14 99.7(4) . . . . ?
C8 C9 C13 C18 98.4(4) . . . . ?
C10 C9 C13 C18 -82.9(4) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
C9 C13 C14 C15 176.5(3) . . . . ?
C18 C13 C14 C19 178.0(3) . . . . ?
C9 C13 C14 C19 -4.5(5) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C19 C14 C15 C16 -178.2(4) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C14 C15 C16 C22 -179.5(4) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C22 C16 C17 C18 179.0(4) . . . . ?
C16 C17 C18 C13 0.2(6) . . . . ?
C16 C17 C18 C25 -178.8(4) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
C9 C13 C18 C17 -176.9(3) . . . . ?
C14 C13 C18 C25 179.4(3) . . . . ?
C9 C13 C18 C25 1.9(5) . . . . ?
C13 C14 C19 C20D 143.7(10) . . . . ?
C15 C14 C19 C20D -37.3(11) . . . . ?
C13 C14 C19 C20 120.8(7) . . . . ?
C15 C14 C19 C20 -60.2(8) . . . . ?
C13 C14 C19 C21D -87.3(10) . . . . ?
C15 C14 C19 C21D 91.6(10) . . . . ?
C13 C14 C19 C21 -113.3(9) . . . . ?
C15 C14 C19 C21 65.7(9) . . . . ?
C17 C16 C22 C24 152.7(6) . . . . ?
C15 C16 C22 C24 -28.0(9) . . . . ?
C17 C16 C22 C23 -62.2(8) . . . . ?
C15 C16 C22 C23 117.1(7) . . . . ?
C17 C18 C25 C27 -64.6(5) . . . . ?
C13 C18 C25 C27 116.5(4) . . . . ?
C17 C18 C25 C26 60.3(4) . . . . ?
C13 C18 C25 C26 -118.5(4) . . . . ?
C12 C11 C28 C29 75.6(4) . . . . ?
C10 C11 C28 C29 -102.7(4) . . . . ?
C12 C11 C28 C33 -98.6(3) . . . . ?
C10 C11 C28 C33 83.2(4) . . . . ?
C33 C28 C29 C30 -0.2(4) . . . . ?
C11 C28 C29 C30 -174.4(3) . . . . ?
C33 C28 C29 C34 177.9(3) . . . . ?
C11 C28 C29 C34 3.7(4) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C34 C29 C30 C31 -177.3(3) . . . . ?
C29 C30 C31 C32 -1.4(5) . . . . ?
C29 C30 C31 C37 177.7(3) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C37 C31 C32 C33 -177.9(3) . . . . ?
C31 C32 C33 C28 -0.5(5) . . . . ?
C31 C32 C33 C40 179.1(3) . . . . ?
C29 C28 C33 C32 0.0(4) . . . . ?
C11 C28 C33 C32 174.1(3) . . . . ?
C29 C28 C33 C40 -179.6(3) . . . . ?
C11 C28 C33 C40 -5.5(4) . . . . ?
C28 C29 C34 C36 -111.0(4) . . . . ?
C30 C29 C34 C36 67.1(4) . . . . ?
C28 C29 C34 C35 125.0(4) . . . . ?
C30 C29 C34 C35 -56.9(5) . . . . ?
C32 C31 C37 C38 -118.0(4) . . . . ?
C30 C31 C37 C38 62.9(5) . . . . ?
C32 C31 C37 C39 116.9(4) . . . . ?
C30 C31 C37 C39 -62.2(5) . . . . ?
C32 C33 C40 C41 82.0(4) . . . . ?
C28 C33 C40 C41 -98.3(4) . . . . ?
C32 C33 C40 C42 -41.7(5) . . . . ?
C28 C33 C40 C42 137.9(3) . . . . ?
C5 C6 C43 C44 -137.1(3) . . . . ?
C1 C6 C43 C44 42.7(4) . . . . ?
C5 C6 C43 C48 37.5(4) . . . . ?
C1 C6 C43 C48 -142.7(3) . . . . ?
C48 C43 C44 C45 -0.1(5) . . . . ?
C6 C43 C44 C45 174.5(3) . . . . ?
C43 C44 C45 C46 1.0(6) . . . . ?
C43 C44 C45 C49 -177.7(4) . . . . ?
C44 C45 C46 C47 -1.6(7) . . . . ?
C49 C45 C46 C47 177.1(5) . . . . ?
C45 C46 C47 C48 1.3(7) . . . . ?
C45 C46 C47 C64 171.9(6) . . . . ?
C45 C46 C47 C64A -160.4(7) . . . . ?
C46 C47 C48 C43 -0.4(7) . . . . ?
C64 C47 C48 C43 -171.3(5) . . . . ?
C64A C47 C48 C43 162.3(7) . . . . ?
C44 C43 C48 C47 -0.2(5) . . . . ?
C6 C43 C48 C47 -175.1(4) . . . . ?
C44 C45 C49 C54 84.6(5) . . . . ?
C46 C45 C49 C54 -94.1(5) . . . . ?
C44 C45 C49 C50 -99.5(5) . . . . ?
C46 C45 C49 C50 81.8(5) . . . . ?
C54 C49 C50 C51 2.8(5) . . . . ?
C45 C49 C50 C51 -173.1(3) . . . . ?
C54 C49 C50 C55 -178.1(3) . . . . ?
C45 C49 C50 C55 6.0(5) . . . . ?
C49 C50 C51 C52 -0.7(5) . . . . ?
C55 C50 C51 C52 -179.8(3) . . . . ?
C50 C51 C52 C53 -1.8(5) . . . . ?
C50 C51 C52 C58 174.9(3) . . . . ?
C51 C52 C53 C54 2.4(6) . . . . ?
C58 C52 C53 C54 -174.1(4) . . . . ?
C50 C49 C54 C53 -2.2(5) . . . . ?
C45 C49 C54 C53 173.6(3) . . . . ?
C50 C49 C54 C61 177.1(3) . . . . ?
C45 C49 C54 C61 -7.1(5) . . . . ?
C52 C53 C54 C49 -0.4(6) . . . . ?
C52 C53 C54 C61 -179.7(4) . . . . ?
C51 C50 C55 C57 -51.6(5) . . . . ?
C49 C50 C55 C57 129.3(4) . . . . ?
C51 C50 C55 C56 74.2(5) . . . . ?
C49 C50 C55 C56 -104.8(5) . . . . ?
C51 C52 C58 C60 144.6(5) . . . . ?
C53 C52 C58 C60 -38.9(6) . . . . ?
C51 C52 C58 C59 -91.1(6) . . . . ?
C53 C52 C58 C59 85.4(6) . . . . ?
C49 C54 C61 C62 135.6(5) . . . . ?
C53 C54 C61 C62 -45.1(6) . . . . ?
C49 C54 C61 C63 -99.6(4) . . . . ?
C53 C54 C61 C63 79.7(5) . . . . ?
C48 C47 C64 C65 84.4(8) . . . . ?
C46 C47 C64 C65 -86.1(8) . . . . ?
C48 C47 C64 C69 -91.2(7) . . . . ?
C46 C47 C64 C69 98.3(7) . . . . ?
C69 C64 C65 C66 2.1(10) . . . . ?
C47 C64 C65 C66 -173.2(5) . . . . ?
C69 C64 C65 C70 -178.4(6) . . . . ?
C47 C64 C65 C70 6.4(10) . . . . ?
C64 C65 C66 C67 -0.3(10) . . . . ?
C70 C65 C66 C67 -179.9(6) . . . . ?
C65 C66 C67 C68 -1.8(10) . . . . ?
C65 C66 C67 C73 173.3(6) . . . . ?
C66 C67 C68 C69 2.3(10) . . . . ?
C73 C67 C68 C69 -172.6(6) . . . . ?
C65 C64 C69 C68 -1.6(10) . . . . ?
C47 C64 C69 C68 174.3(5) . . . . ?
C65 C64 C69 C76 -179.9(6) . . . . ?
C47 C64 C69 C76 -4.0(9) . . . . ?
C67 C68 C69 C64 -0.6(10) . . . . ?
C67 C68 C69 C76 177.7(6) . . . . ?
C64 C65 C70 C72 -124.0(7) . . . . ?
C66 C65 C70 C72 55.5(8) . . . . ?
C64 C65 C70 C71 113.0(8) . . . . ?
C66 C65 C70 C71 -67.5(8) . . . . ?
C66 C67 C73 C74 153.2(9) . . . . ?
C68 C67 C73 C74 -31.8(11) . . . . ?
C66 C67 C73 C75 -78.2(11) . . . . ?
C68 C67 C73 C75 96.8(11) . . . . ?
C64 C69 C76 C78 -78.7(10) . . . . ?
C68 C69 C76 C78 103.0(9) . . . . ?
C64 C69 C76 C77 153.0(7) . . . . ?
C68 C69 C76 C77 -25.3(10) . . . . ?
C48 C47 C64A C65A 97.9(9) . . . . ?
C46 C47 C64A C65A -100.1(9) . . . . ?
C48 C47 C64A C69A -78.6(11) . . . . ?
C46 C47 C64A C69A 83.4(12) . . . . ?
C69A C64A C65A C66A 1.8(16) . . . . ?
C47 C64A C65A C66A -174.9(8) . . . . ?
C69A C64A C65A C70A -179.8(10) . . . . ?
C47 C64A C65A C70A 3.5(14) . . . . ?
C64A C65A C66A C67A -0.4(16) . . . . ?
C70A C65A C66A C67A -178.8(10) . . . . ?
C65A C66A C67A C68A -1.3(15) . . . . ?
C65A C66A C67A C73A 173.3(9) . . . . ?
C66A C67A C68A C69A 1.5(14) . . . . ?
C73A C67A C68A C69A -173.3(8) . . . . ?
C67A C68A C69A C64A -0.1(14) . . . . ?
C67A C68A C69A C76A 179.6(9) . . . . ?
C65A C64A C69A C68A -1.6(15) . . . . ?
C47 C64A C69A C68A 174.5(8) . . . . ?
C65A C64A C69A C76A 178.7(10) . . . . ?
C47 C64A C69A C76A -5.2(16) . . . . ?
C64A C65A C70A C72A -114.6(13) . . . . ?
C66A C65A C70A C72A 63.8(14) . . . . ?
C64A C65A C70A C71A 119.7(13) . . . . ?
C66A C65A C70A C71A -62.0(14) . . . . ?
C68A C67A C73A C74A -157.5(14) . . . . ?
C66A C67A C73A C74A 27.9(17) . . . . ?
C68A C67A C73A C75A 69.9(15) . . . . ?
C66A C67A C73A C75A -104.7(14) . . . . ?
C68A C69A C76A C78A 90.3(14) . . . . ?
C64A C69A C76A C78A -90.0(14) . . . . ?
C68A C69A C76A C77A -36.3(15) . . . . ?
C64A C69A C76A C77A 143.4(12) . . . . ?
C84 C79 C80 C81 0.5(6) . . . . ?
Se1 C79 C80 C81 -178.6(3) . . . . ?
C79 C80 C81 C82 0.3(6) . . . . ?
C80 C81 C82 C83 -0.5(7) . . . . ?
C81 C82 C83 C84 0.0(6) . . . . ?
C80 C79 C84 C83 -1.0(5) . . . . ?
Se1 C79 C84 C83 178.0(3) . . . . ?
C82 C83 C84 C79 0.7(6) . . . . ?
C90 C85 C86 C87 0.1(6) . . . . ?
Se2 C85 C86 C87 -177.3(3) . . . . ?
C85 C86 C87 C88 -0.5(7) . . . . ?
C86 C87 C88 C89 0.4(8) . . . . ?
C87 C88 C89 C90 0.3(8) . . . . ?
C86 C85 C90 C89 0.6(6) . . . . ?
Se2 C85 C90 C89 177.9(4) . . . . ?
C88 C89 C90 C85 -0.7(8) . . . . ?
P102 N101 P101 C113 -52.3(3) . . . . ?
P102 N101 P101 C101 -170.0(3) . . . . ?
P102 N101 P101 C107 72.3(3) . . . . ?
P101 N101 P102 C131 104.6(3) . . . . ?
P101 N101 P102 C119 -137.7(3) . . . . ?
P101 N101 P102 C125 -16.7(3) . . . . ?
N101 P101 C101 C102 -26.8(3) . . . . ?
C113 P101 C101 C102 -149.4(3) . . . . ?
C107 P101 C101 C102 95.3(3) . . . . ?
N101 P101 C101 C106 157.3(4) . . . . ?
C113 P101 C101 C106 34.7(4) . . . . ?
C107 P101 C101 C106 -80.5(4) . . . . ?
C106 C101 C102 C103 0.6(6) . . . . ?
P101 C101 C102 C103 -175.3(3) . . . . ?
C101 C102 C103 C104 -0.3(7) . . . . ?
C102 C103 C104 C105 -0.1(8) . . . . ?
C103 C104 C105 C106 0.2(10) . . . . ?
C104 C105 C106 C101 0.1(10) . . . . ?
C102 C101 C106 C105 -0.4(8) . . . . ?
P101 C101 C106 C105 175.4(5) . . . . ?
N101 P101 C107 C108 -64.2(3) . . . . ?
C113 P101 C107 C108 63.6(3) . . . . ?
C101 P101 C107 C108 178.0(3) . . . . ?
N101 P101 C107 C112 114.2(3) . . . . ?
C113 P101 C107 C112 -117.9(3) . . . . ?
C101 P101 C107 C112 -3.5(3) . . . . ?
C112 C107 C108 C109 -0.4(6) . . . . ?
P101 C107 C108 C109 178.2(3) . . . . ?
C107 C108 C109 C110 1.0(6) . . . . ?
C108 C109 C110 C111 -0.9(6) . . . . ?
C109 C110 C111 C112 0.2(6) . . . . ?
C110 C111 C112 C107 0.5(6) . . . . ?
C108 C107 C112 C111 -0.4(5) . . . . ?
P101 C107 C112 C111 -178.8(3) . . . . ?
N101 P101 C113 C114 149.8(3) . . . . ?
C101 P101 C113 C114 -92.3(3) . . . . ?
C107 P101 C113 C114 22.2(3) . . . . ?
N101 P101 C113 C118 -35.8(3) . . . . ?
C101 P101 C113 C118 82.1(3) . . . . ?
C107 P101 C113 C118 -163.3(3) . . . . ?
C118 C113 C114 C115 0.7(5) . . . . ?
P101 C113 C114 C115 175.0(3) . . . . ?
C113 C114 C115 C116 -0.9(6) . . . . ?
C114 C115 C116 C117 0.9(7) . . . . ?
C115 C116 C117 C118 -0.7(7) . . . . ?
C116 C117 C118 C113 0.4(6) . . . . ?
C114 C113 C118 C117 -0.4(5) . . . . ?
P101 C113 C118 C117 -175.0(3) . . . . ?
N101 P102 C119 C120 -123.3(3) . . . . ?
C131 P102 C119 C120 -3.4(3) . . . . ?
C125 P102 C119 C120 112.6(3) . . . . ?
N101 P102 C119 C124 52.5(3) . . . . ?
C131 P102 C119 C124 172.4(3) . . . . ?
C125 P102 C119 C124 -71.6(3) . . . . ?
C124 C119 C120 C121 0.0(5) . . . . ?
P102 C119 C120 C121 175.7(3) . . . . ?
C119 C120 C121 C122 0.5(6) . . . . ?
C120 C121 C122 C123 0.1(6) . . . . ?
C121 C122 C123 C124 -1.1(6) . . . . ?
C122 C123 C124 C119 1.6(6) . . . . ?
C120 C119 C124 C123 -1.0(5) . . . . ?
P102 C119 C124 C123 -176.9(3) . . . . ?
N101 P102 C125 C130 69.2(3) . . . . ?
C131 P102 C125 C130 -54.4(3) . . . . ?
C119 P102 C125 C130 -170.6(3) . . . . ?
N101 P102 C125 C126 -104.8(3) . . . . ?
C131 P102 C125 C126 131.7(3) . . . . ?
C119 P102 C125 C126 15.5(3) . . . . ?
C130 C125 C126 C127 -1.6(6) . . . . ?
P102 C125 C126 C127 172.2(3) . . . . ?
C125 C126 C127 C128 1.8(7) . . . . ?
C126 C127 C128 C129 -0.4(7) . . . . ?
C127 C128 C129 C130 -1.3(7) . . . . ?
C126 C125 C130 C129 -0.1(5) . . . . ?
P102 C125 C130 C129 -174.1(3) . . . . ?
C128 C129 C130 C125 1.6(6) . . . . ?
N101 P102 C131 C132 33.3(3) . . . . ?
C119 P102 C131 C132 -84.3(3) . . . . ?
C125 P102 C131 C132 158.5(3) . . . . ?
N101 P102 C131 C136 -150.9(3) . . . . ?
C119 P102 C131 C136 91.5(3) . . . . ?
C125 P102 C131 C136 -25.6(3) . . . . ?
C136 C131 C132 C133 0.6(5) . . . . ?
P102 C131 C132 C133 176.5(3) . . . . ?
C131 C132 C133 C134 0.1(6) . . . . ?
C132 C133 C134 C135 -0.2(6) . . . . ?
C133 C134 C135 C136 -0.5(6) . . . . ?
C134 C135 C136 C131 1.2(6) . . . . ?
C132 C131 C136 C135 -1.2(5) . . . . ?
P102 C131 C136 C135 -177.0(3) . . . . ?
C4R O1R C1R C2R 24.0(10) . . . . ?
O1R C1R C2R C3R -21.2(14) . . . . ?
C1R C2R C3R C4R 10.5(16) . . . . ?
C1R O1R C4R C3R -17.3(13) . . . . ?
C2R C3R C4R O1R 3.6(17) . . . . ?
C4W O1W C1W C2W -39(4) . . . . ?
O1W C1W C2W C3W 44(5) . . . . ?
C1W C2W C3W C4W -33(6) . . . . ?
C1W O1W C4W C3W 19(6) . . . . ?
C2W C3W C4W O1W 10(7) . . . . ?
C5S O1S C2S C3S -22.7(10) . . . . ?
O1S C2S C3S C4S 9.0(14) . . . . ?
C2S C3S C4S C5S 11.1(14) . . . . ?
C3S C4S C5S O1S -26.4(11) . . . . ?
C2S O1S C5S C4S 30.1(9) . . . . ?
C1V O2V C3V C4V -51(3) . . . . ?
O2V C3V C4V C5V 53(4) . . . . ?
C3V C4V C5V C1V -26(4) . . . . ?
C4V C5V C1V O2V -11(4) . . . . ?
C3V O2V C1V C5V 40(4) . . . . ?
C4T O1T C1T C2T 6(3) . . . . ?
O1T C1T C2T C3T 9(2) . . . . ?
C1T C2T C3T C4T -19(3) . . . . ?
C1T O1T C4T C3T -16(3) . . . . ?
C2T C3T C4T O1T 21(3) . . . . ?
C4U O1U C1U C2U -44(4) . . . . ?
O1U C1U C2U C3U 44(5) . . . . ?
C4U C1U C2U C3U 11(4) . . . . ?
C1U C2U C3U C4U -14(5) . . . . ?
C2U C3U C4U O1U -15(6) . . . . ?
C2U C3U C4U C1U 11(4) . . . . ?
C1U O1U C4U C3U 33(5) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag
C4V^b H4V1^b O1W^b  0.99 2.22 2.83(4) 119.0 . yes
 
_refine_diff_density_max    0.408
_refine_diff_density_min   -0.559
_refine_diff_density_rms    0.045



