#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:08:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571544.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571544
loop_
_publ_author_name
'Zheng, Xuejuan'
'Huang, Fanping'
'Li, Xinyuan'
'Zhuo, Kaiyue'
'Chen, Dafa'
'Luo, Ming'
'Xia, Haiping'
_publ_section_title
;
 Isomerization reactions of metal vinylidene units.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              8443
_journal_page_last               8450
_journal_paper_doi               10.1039/d4sc01993h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C71 H60 Cl N Os P4, 2(C24 H20 B)'
_chemical_formula_sum            'C119 H100 B2 Cl N Os P4'
_chemical_formula_weight         1915.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-12-17 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                110.864(2)
_cell_angle_beta                 94.765(2)
_cell_angle_gamma                114.869(2)
_cell_formula_units_Z            2
_cell_length_a                   16.9627(8)
_cell_length_b                   19.3429(9)
_cell_length_c                   22.1477(10)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.03
_cell_measurement_theta_min      4.18
_cell_volume                     5923.8(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            113199
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.504
_diffrn_reflns_theta_min         2.793
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.11
_diffrn_source_power             0.05550000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5055
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1545 before and 0.0945 after correction.
The Ratio of minimum to maximum transmission is 0.6709.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.151
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         23065
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1001P)²+21.0827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21589
_reflns_number_total             23065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01993h2.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 1571535--1571544.cif.'
_cod_database_code               1571544
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.749
_shelx_estimated_absorpt_t_min   0.749
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C79(H79), C80(H80),
  C81(H81), C82(H82), C83(H83), C85(H85), C86(H86), C87(H87), C88(H88),
 C89(H89), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C97(H97), C98(H98),
  C99(H99), C100(H100), C101(H101), C103(H103), C104(H104), C105(H105),
 C106(H106), C107(H107), C109(H109), C110(H110), C111(H111), C112(H112),
 C113(H113), C115(H115), C116(H116), C117(H117), C118(H118), C119(H119)
3.b Fitted hexagon refined as free rotating group:
 C114(C115,C116,C117,C118,C119)
3.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Os1 Os 0.51145(2) 0.66453(2) 0.67349(2) 0.02077(6) Uani 1 1 d . . . . .
Cl1 Cl 0.51542(6) 0.62877(6) 0.56039(5) 0.02497(19) Uani 1 1 d . . . . .
P1 P 0.67287(7) 0.72854(6) 0.70445(5) 0.0232(2) Uani 1 1 d . . . . .
P2 P 0.35102(7) 0.60219(6) 0.63399(5) 0.0229(2) Uani 1 1 d . . . . .
P3 P 0.48455(7) 0.45849(6) 0.74890(5) 0.0244(2) Uani 1 1 d . . . . .
P4 P 0.53477(7) 0.91356(7) 0.81567(6) 0.0275(2) Uani 1 1 d . . . . .
N1 N 0.5031(2) 0.6812(2) 0.77064(17) 0.0212(7) Uani 1 1 d . . . . .
C1 C 0.5012(3) 0.5574(3) 0.6796(2) 0.0232(8) Uani 1 1 d . . . . .
H1 H 0.501055 0.513916 0.641929 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4946(3) 0.5490(3) 0.7380(2) 0.0236(8) Uani 1 1 d . . . . .
C3 C 0.4933(3) 0.6199(3) 0.7909(2) 0.0244(8) Uani 1 1 d . . . . .
C4 C 0.4861(3) 0.6313(3) 0.8559(2) 0.0297(9) Uani 1 1 d . . . . .
H4 H 0.479662 0.588916 0.870267 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4884(3) 0.7047(3) 0.8988(2) 0.0307(9) Uani 1 1 d . . . . .
H5 H 0.482845 0.712621 0.942803 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4988(3) 0.7670(3) 0.8780(2) 0.0296(9) Uani 1 1 d . . . . .
H6 H 0.500663 0.817610 0.907590 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5062(3) 0.7548(3) 0.8142(2) 0.0243(8) Uani 1 1 d . . . . .
C8 C 0.5181(3) 0.8097(3) 0.7803(2) 0.0269(8) Uani 1 1 d . . . . .
C9 C 0.5202(3) 0.7713(2) 0.7164(2) 0.0239(8) Uani 1 1 d . . . . .
C10 C 0.7298(3) 0.7898(3) 0.6602(2) 0.0284(9) Uani 1 1 d . . . . .
C11 C 0.8169(3) 0.8019(3) 0.6549(2) 0.0360(10) Uani 1 1 d . . . . .
H11 H 0.842062 0.772760 0.668965 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8650(4) 0.8576(3) 0.6287(3) 0.0444(12) Uani 1 1 d . . . . .
H12 H 0.923237 0.866101 0.624557 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8293(4) 0.9001(3) 0.6090(3) 0.0431(12) Uani 1 1 d . . . . .
H13 H 0.863450 0.938422 0.591985 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7433(4) 0.8882(3) 0.6136(3) 0.0422(12) Uani 1 1 d . . . . .
H14 H 0.718948 0.917939 0.599617 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6937(3) 0.8323(3) 0.6387(2) 0.0343(10) Uani 1 1 d . . . . .
H15 H 0.634703 0.823119 0.641292 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7299(3) 0.8060(3) 0.7926(2) 0.0255(8) Uani 1 1 d . . . . .
C17 C 0.7954(3) 0.8878(3) 0.8095(2) 0.0299(9) Uani 1 1 d . . . . .
H17 H 0.811020 0.905516 0.775363 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8393(3) 0.9451(3) 0.8780(2) 0.0358(10) Uani 1 1 d . . . . .
H18 H 0.884941 1.001152 0.889699 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8162(3) 0.9202(3) 0.9278(2) 0.0325(10) Uani 1 1 d . . . . .
H19 H 0.845401 0.959220 0.973675 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7511(3) 0.8394(3) 0.9113(2) 0.0310(9) Uani 1 1 d . . . . .
H20 H 0.735076 0.822675 0.945892 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7081(3) 0.7813(3) 0.8442(2) 0.0288(9) Uani 1 1 d . . . . .
H21 H 0.664027 0.724907 0.833291 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7153(3) 0.6529(3) 0.6893(2) 0.0284(9) Uani 1 1 d . . . . .
C23 C 0.6809(3) 0.5856(3) 0.6257(2) 0.0305(9) Uani 1 1 d . . . . .
H23 H 0.636012 0.579770 0.592818 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7115(4) 0.5267(3) 0.6098(3) 0.0380(11) Uani 1 1 d . . . . .
H24 H 0.688820 0.481882 0.565915 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7749(4) 0.5339(4) 0.6582(3) 0.0490(14) Uani 1 1 d . . . . .
H25 H 0.795231 0.493198 0.648034 0.059 Uiso 1 1 calc R U . . .
C26 C 0.8094(5) 0.6016(4) 0.7225(3) 0.0572(16) Uani 1 1 d . . . . .
H26 H 0.852818 0.606331 0.755859 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7809(4) 0.6609(4) 0.7375(3) 0.0443(12) Uani 1 1 d . . . . .
H27 H 0.805766 0.707287 0.780728 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2891(3) 0.4870(3) 0.5948(2) 0.0264(8) Uani 1 1 d . . . . .
C29 C 0.3235(3) 0.4433(3) 0.5495(2) 0.0273(9) Uani 1 1 d . . . . .
H29 H 0.377901 0.473843 0.540158 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2787(3) 0.3559(3) 0.5184(2) 0.0319(9) Uani 1 1 d . . . . .
H30 H 0.301613 0.326825 0.486918 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2004(3) 0.3105(3) 0.5329(3) 0.0382(11) Uani 1 1 d . . . . .
H31 H 0.170761 0.250434 0.512273 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1654(3) 0.3530(3) 0.5777(3) 0.0402(11) Uani 1 1 d . . . . .
H32 H 0.112020 0.322068 0.587917 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2084(3) 0.4403(3) 0.6073(2) 0.0338(10) Uani 1 1 d . . . . .
H33 H 0.183082 0.469099 0.636438 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2998(3) 0.6343(3) 0.7005(2) 0.0287(9) Uani 1 1 d . . . . .
C35 C 0.2688(3) 0.6921(3) 0.7052(3) 0.0358(10) Uani 1 1 d . . . . .
H35 H 0.271640 0.712929 0.672112 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2338(3) 0.7192(3) 0.7581(3) 0.0434(12) Uani 1 1 d . . . . .
H36 H 0.211845 0.757619 0.760498 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2309(4) 0.6907(4) 0.8067(3) 0.0479(14) Uani 1 1 d . . . . .
H37 H 0.207782 0.710279 0.843028 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2614(3) 0.6332(4) 0.8035(3) 0.0424(12) Uani 1 1 d . . . . .
H38 H 0.259017 0.613088 0.837083 0.051 Uiso 1 1 calc R U . . .
C39 C 0.2955(3) 0.6059(3) 0.7501(2) 0.0345(10) Uani 1 1 d . . . . .
H39 H 0.316440 0.566707 0.747574 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3128(3) 0.6312(3) 0.5720(2) 0.0305(9) Uani 1 1 d . . . . .
C41 C 0.3675(3) 0.7074(3) 0.5696(2) 0.0344(10) Uani 1 1 d . . . . .
H41 H 0.427572 0.743123 0.597943 0.041 Uiso 1 1 calc R U . . .
C42 C 0.3333(4) 0.7307(4) 0.5253(3) 0.0437(12) Uani 1 1 d . . . . .
H42 H 0.370592 0.782389 0.523477 0.052 Uiso 1 1 calc R U . . .
C43 C 0.2464(4) 0.6801(4) 0.4843(3) 0.0500(14) Uani 1 1 d . . . . .
H43 H 0.223691 0.696490 0.454301 0.060 Uiso 1 1 calc R U . . .
C44 C 0.1925(4) 0.6050(4) 0.4873(3) 0.0515(15) Uani 1 1 d . . . . .
H44 H 0.132391 0.569853 0.458891 0.062 Uiso 1 1 calc R U . . .
C45 C 0.2238(4) 0.5802(3) 0.5303(3) 0.0407(11) Uani 1 1 d . . . . .
H45 H 0.185523 0.528588 0.531911 0.049 Uiso 1 1 calc R U . . .
C46 C 0.3846(3) 0.4189(3) 0.7759(2) 0.0276(9) Uani 1 1 d . . . . .
C47 C 0.3819(3) 0.3971(3) 0.8297(2) 0.0344(10) Uani 1 1 d . . . . .
H47 H 0.434316 0.401922 0.853842 0.041 Uiso 1 1 calc R U . . .
C48 C 0.3019(4) 0.3685(4) 0.8474(3) 0.0471(13) Uani 1 1 d . . . . .
H48 H 0.299940 0.354841 0.884558 0.057 Uiso 1 1 calc R U . . .
C49 C 0.2252(4) 0.3596(4) 0.8117(3) 0.0528(14) Uani 1 1 d . . . . .
H49 H 0.170378 0.338542 0.823710 0.063 Uiso 1 1 calc R U . . .
C50 C 0.2274(4) 0.3816(4) 0.7574(3) 0.0488(13) Uani 1 1 d . . . . .
H50 H 0.174624 0.376165 0.733143 0.059 Uiso 1 1 calc R U . . .
C51 C 0.3073(3) 0.4110(3) 0.7401(3) 0.0370(10) Uani 1 1 d . . . . .
H51 H 0.309754 0.426062 0.703590 0.044 Uiso 1 1 calc R U . . .
C52 C 0.4746(3) 0.3799(3) 0.6698(2) 0.0302(9) Uani 1 1 d . . . . .
C53 C 0.5534(4) 0.3864(3) 0.6541(3) 0.0405(11) Uani 1 1 d . . . . .
H53 H 0.610279 0.429858 0.684928 0.049 Uiso 1 1 calc R U . . .
C54 C 0.5492(5) 0.3281(4) 0.5921(3) 0.0518(15) Uani 1 1 d . . . . .
H54 H 0.602959 0.331612 0.580485 0.062 Uiso 1 1 calc R U . . .
C55 C 0.4643(5) 0.2647(3) 0.5474(3) 0.0500(15) Uani 1 1 d . . . . .
H55 H 0.460543 0.225725 0.504979 0.060 Uiso 1 1 calc R U . . .
C56 C 0.3865(4) 0.2587(3) 0.5647(3) 0.0455(13) Uani 1 1 d . . . . .
H56 H 0.329373 0.214869 0.534507 0.055 Uiso 1 1 calc R U . . .
C57 C 0.3908(4) 0.3159(3) 0.6258(3) 0.0390(11) Uani 1 1 d . . . . .
H57 H 0.336947 0.311601 0.637616 0.047 Uiso 1 1 calc R U . . .
C58 C 0.5832(3) 0.4849(3) 0.8084(2) 0.0277(9) Uani 1 1 d . . . . .
C59 C 0.6562(3) 0.5654(3) 0.8354(3) 0.0347(10) Uani 1 1 d . . . . .
H59 H 0.653358 0.606853 0.823244 0.042 Uiso 1 1 calc R U . . .
C60 C 0.7334(4) 0.5862(3) 0.8802(3) 0.0415(11) Uani 1 1 d . . . . .
H60 H 0.783558 0.641449 0.897852 0.050 Uiso 1 1 calc R U . . .
C61 C 0.7378(3) 0.5269(4) 0.8992(3) 0.0420(12) Uani 1 1 d . . . . .
H61 H 0.790139 0.541612 0.930800 0.050 Uiso 1 1 calc R U . . .
C62 C 0.6656(4) 0.4464(4) 0.8720(3) 0.0397(11) Uani 1 1 d . . . . .
H62 H 0.668617 0.405635 0.885044 0.048 Uiso 1 1 calc R U . . .
C63 C 0.5873(3) 0.4233(3) 0.8252(2) 0.0327(9) Uani 1 1 d . . . . .
H63 H 0.538413 0.367140 0.805521 0.039 Uiso 1 1 calc R U . . .
C64 C 0.5393(3) 0.9450(3) 0.7487(3) 0.0337(10) Uani 1 1 d . . . . .
C65 C 0.4602(4) 0.9300(4) 0.7094(3) 0.0443(12) Uani 1 1 d . . . . .
H65 H 0.404503 0.905726 0.719627 0.053 Uiso 1 1 calc R U . . .
C66 C 0.4629(5) 0.9506(5) 0.6550(4) 0.0622(17) Uani 1 1 d . . . . .
H66 H 0.409220 0.940893 0.628281 0.075 Uiso 1 1 calc R U . . .
C67 C 0.5442(6) 0.9853(4) 0.6405(4) 0.0623(18) Uani 1 1 d . . . . .
H67 H 0.546180 0.999294 0.603477 0.075 Uiso 1 1 calc R U . . .
C68 C 0.6211(5) 0.9995(4) 0.6783(4) 0.0614(18) Uani 1 1 d . . . . .
H68 H 0.676292 1.023221 0.667253 0.074 Uiso 1 1 calc R U . . .
C69 C 0.6208(4) 0.9799(4) 0.7331(3) 0.0504(14) Uani 1 1 d . . . . .
H69 H 0.675126 0.990092 0.759432 0.060 Uiso 1 1 calc R U . . .
C70 C 0.6388(4) 0.9829(3) 0.8808(3) 0.0438(12) Uani 1 1 d . . . . .
H70A H 0.636980 0.964071 0.916586 0.066 Uiso 1 1 calc R U . . .
H70B H 0.647311 1.040490 0.899239 0.066 Uiso 1 1 calc R U . . .
H70C H 0.689061 0.982006 0.862318 0.066 Uiso 1 1 calc R U . . .
C71 C 0.4461(3) 0.9203(3) 0.8513(3) 0.0363(10) Uani 1 1 d . . . . .
H71A H 0.387524 0.875753 0.819261 0.054 Uiso 1 1 calc R U . . .
H71B H 0.450640 0.975686 0.861256 0.054 Uiso 1 1 calc R U . . .
H71C H 0.451497 0.913280 0.892838 0.054 Uiso 1 1 calc R U . . .
C72 C 0.5397(4) 0.8179(3) 1.1854(3) 0.0356(10) Uani 1 1 d . . . . .
C73 C 0.5992(4) 0.7975(3) 1.2139(3) 0.0386(11) Uani 1 1 d . . . . .
H73 H 0.638477 0.784161 1.189662 0.046 Uiso 1 1 calc R U . . .
C74 C 0.6024(4) 0.7962(3) 1.2761(3) 0.0448(12) Uani 1 1 d . . . . .
H74 H 0.645371 0.784753 1.294693 0.054 Uiso 1 1 calc R U . . .
C75 C 0.5439(5) 0.8115(3) 1.3112(3) 0.0482(14) Uani 1 1 d . . . . .
H75 H 0.543873 0.807648 1.352818 0.058 Uiso 1 1 calc R U . . .
C76 C 0.4859(6) 0.8321(4) 1.2854(3) 0.0616(18) Uani 1 1 d . . . . .
H76 H 0.445658 0.843595 1.309380 0.074 Uiso 1 1 calc R U . . .
C77 C 0.4855(5) 0.8364(4) 1.2238(3) 0.0543(16) Uani 1 1 d . . . . .
H77 H 0.445863 0.852884 1.207760 0.065 Uiso 1 1 calc R U . . .
C78 C 0.4445(4) 0.8070(3) 1.0737(3) 0.0386(11) Uani 1 1 d . . . . .
C79 C 0.3613(4) 0.7458(4) 1.0747(4) 0.0545(15) Uani 1 1 d . . . . .
H79 H 0.362889 0.717365 1.101626 0.065 Uiso 1 1 calc R U . . .
C80 C 0.2766(4) 0.7252(5) 1.0379(4) 0.0600(17) Uani 1 1 d . . . . .
H80 H 0.222724 0.683596 1.040129 0.072 Uiso 1 1 calc R U . . .
C81 C 0.2724(4) 0.7656(5) 0.9988(3) 0.0585(17) Uani 1 1 d . . . . .
H81 H 0.215550 0.752643 0.974157 0.070 Uiso 1 1 calc R U . . .
C82 C 0.3508(4) 0.8247(4) 0.9954(3) 0.0474(13) Uani 1 1 d . . . . .
H82 H 0.348182 0.852042 0.967721 0.057 Uiso 1 1 calc R U . . .
C83 C 0.4361(4) 0.8454(3) 1.0331(2) 0.0365(10) Uani 1 1 d . . . . .
H83 H 0.489384 0.887227 1.030427 0.044 Uiso 1 1 calc R U . . .
C84 C 0.6255(3) 0.9141(3) 1.1246(2) 0.0309(9) Uani 1 1 d . . . . .
C85 C 0.6738(3) 0.9814(3) 1.1890(2) 0.0319(9) Uani 1 1 d . . . . .
H85 H 0.657349 0.973487 1.226954 0.038 Uiso 1 1 calc R U . . .
C86 C 0.7442(4) 1.0587(3) 1.1994(3) 0.0372(10) Uani 1 1 d . . . . .
H86 H 0.775532 1.101964 1.243753 0.045 Uiso 1 1 calc R U . . .
C87 C 0.7691(4) 1.0729(3) 1.1448(3) 0.0408(11) Uani 1 1 d . . . . .
H87 H 0.816704 1.126016 1.151545 0.049 Uiso 1 1 calc R U . . .
C88 C 0.7236(4) 1.0088(3) 1.0807(3) 0.0380(11) Uani 1 1 d . . . . .
H88 H 0.739840 1.017745 1.043063 0.046 Uiso 1 1 calc R U . . .
C89 C 0.6542(3) 0.9310(3) 1.0712(2) 0.0337(10) Uani 1 1 d . . . . .
H89 H 0.624822 0.887478 1.026712 0.040 Uiso 1 1 calc R U . . .
C90 C 0.5609(3) 0.7458(3) 1.0657(2) 0.0314(9) Uani 1 1 d . . . . .
C91 C 0.4929(3) 0.6607(3) 1.0381(2) 0.0333(10) Uani 1 1 d . . . . .
H91 H 0.435188 0.648682 1.045681 0.040 Uiso 1 1 calc R U . . .
C92 C 0.5055(4) 0.5942(3) 1.0007(2) 0.0381(11) Uani 1 1 d . . . . .
H92 H 0.457016 0.538029 0.982815 0.046 Uiso 1 1 calc R U . . .
C93 C 0.5901(4) 0.6091(3) 0.9890(2) 0.0367(11) Uani 1 1 d . . . . .
H93 H 0.599542 0.563453 0.963492 0.044 Uiso 1 1 calc R U . . .
C94 C 0.6589(4) 0.6912(3) 1.0151(3) 0.0377(11) Uani 1 1 d . . . . .
H94 H 0.716386 0.702799 1.007443 0.045 Uiso 1 1 calc R U . . .
C95 C 0.6441(3) 0.7581(3) 1.0533(2) 0.0357(10) Uani 1 1 d . . . . .
H95 H 0.692921 0.814180 1.071406 0.043 Uiso 1 1 calc R U . . .
B1 B 0.5420(4) 0.8219(3) 1.1125(3) 0.0335(11) Uani 1 1 d . . . . .
C96 C -0.0508(3) 0.2799(3) 0.6694(3) 0.0399(11) Uani 1 1 d . . . . .
C97 C 0.0006(4) 0.3435(3) 0.7335(3) 0.0458(13) Uani 1 1 d . . . . .
H97 H 0.006208 0.327858 0.769143 0.055 Uiso 1 1 calc R U . . .
C98 C 0.0443(4) 0.4289(4) 0.7478(4) 0.0587(16) Uani 1 1 d . . . . .
H98 H 0.079666 0.469954 0.792182 0.070 Uiso 1 1 calc R U . . .
C99 C 0.0364(4) 0.4541(4) 0.6973(4) 0.0578(17) Uani 1 1 d . . . . .
H99 H 0.064578 0.512405 0.707058 0.069 Uiso 1 1 calc R U . . .
C100 C -0.0125(3) 0.3938(4) 0.6332(4) 0.0487(14) Uani 1 1 d . . . . .
H100 H -0.016729 0.410108 0.597915 0.058 Uiso 1 1 calc R U . . .
C101 C -0.0559(4) 0.3089(4) 0.6198(3) 0.0445(12) Uani 1 1 d . . . . .
H101 H -0.090704 0.268362 0.575095 0.053 Uiso 1 1 calc R U . . .
C102 C -0.1932(4) 0.1226(4) 0.5927(3) 0.0426(12) Uani 1 1 d . . . . .
C103 C -0.2265(4) 0.0379(3) 0.5480(3) 0.0460(13) Uani 1 1 d . . . . .
H103 H -0.189109 0.012710 0.548519 0.055 Uiso 1 1 calc R U . . .
C104 C -0.3117(5) -0.0108(4) 0.5030(3) 0.0566(16) Uani 1 1 d . . . . .
H104 H -0.331399 -0.068392 0.474429 0.068 Uiso 1 1 calc R U . . .
C105 C -0.3676(5) 0.0217(5) 0.4987(4) 0.065(2) Uani 1 1 d . . . . .
H105 H -0.424978 -0.011871 0.466480 0.078 Uiso 1 1 calc R U . . .
C106 C -0.3390(4) 0.1064(4) 0.5431(3) 0.0554(16) Uani 1 1 d . . . . .
H106 H -0.376972 0.130765 0.541668 0.066 Uiso 1 1 calc R U . . .
C107 C -0.2530(4) 0.1541(4) 0.5897(3) 0.0461(13) Uani 1 1 d . . . . .
H107 H -0.234831 0.210418 0.620559 0.055 Uiso 1 1 calc R U . . .
C108 C -0.1157(4) 0.1618(3) 0.7161(3) 0.0417(12) Uani 1 1 d . . . . .
C109 C -0.1635(4) 0.1944(4) 0.7538(3) 0.0521(14) Uani 1 1 d . . . . .
H109 H -0.183485 0.227283 0.740578 0.063 Uiso 1 1 calc R U . . .
C110 C -0.1841(5) 0.1818(5) 0.8101(4) 0.0655(19) Uani 1 1 d . . . . .
H110 H -0.217575 0.205388 0.833638 0.079 Uiso 1 1 calc R U . . .
C111 C -0.1559(5) 0.1354(5) 0.8313(3) 0.069(2) Uani 1 1 d . . . . .
H111 H -0.167675 0.127852 0.870296 0.083 Uiso 1 1 calc R U . . .
C112 C -0.1087(5) 0.0990(4) 0.7935(3) 0.0634(19) Uani 1 1 d . . . . .
H112 H -0.089275 0.065686 0.806581 0.076 Uiso 1 1 calc R U . . .
C113 C -0.0910(4) 0.1118(4) 0.7377(3) 0.0487(13) Uani 1 1 d . . . . .
H113 H -0.060499 0.085617 0.712587 0.058 Uiso 1 1 calc R U . . .
C114 C -0.0132(3) 0.1561(3) 0.6245(2) 0.0600(9) Uani 1 1 d G U . . .
C115 C 0.0620(3) 0.1786(3) 0.67270(18) 0.0621(9) Uani 1 1 d G U . . .
H115 H 0.065631 0.203192 0.719085 0.075 Uiso 1 1 calc R U . . .
C116 C 0.1320(2) 0.1652(3) 0.6530(2) 0.0646(9) Uani 1 1 d G U . . .
H116 H 0.183464 0.180571 0.685951 0.078 Uiso 1 1 calc R U . . .
C117 C 0.1268(3) 0.1292(3) 0.5852(2) 0.0660(9) Uani 1 1 d G U . . .
H117 H 0.174636 0.120008 0.571702 0.079 Uiso 1 1 calc R U . . .
C118 C 0.0516(3) 0.1067(3) 0.53697(19) 0.0667(9) Uani 1 1 d G U . . .
H118 H 0.047974 0.082064 0.490585 0.080 Uiso 1 1 calc R U . . .
C119 C -0.0184(3) 0.1201(3) 0.5566(2) 0.0637(9) Uani 1 1 d G U . . .
H119 H -0.069859 0.104684 0.523718 0.076 Uiso 1 1 calc R U . . .
B2 B -0.0945(4) 0.1790(4) 0.6502(3) 0.0393(12) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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'
Os Os -4.9801 6.2216 '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'
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
Cl1 Os1 P1 87.86(3) . . ?
Cl1 Os1 P2 87.64(3) . . ?
P2 Os1 P1 175.11(3) . . ?
N1 Os1 Cl1 173.25(9) . . ?
N1 Os1 P1 93.66(9) . . ?
N1 Os1 P2 91.02(9) . . ?
C1 Os1 Cl1 99.00(12) . . ?
C1 Os1 P1 90.55(11) . . ?
C1 Os1 P2 92.04(11) . . ?
C1 Os1 N1 74.42(15) . . ?
C9 Os1 Cl1 112.74(13) . . ?
C9 Os1 P1 89.85(13) . . ?
C9 Os1 P2 90.12(13) . . ?
C9 Os1 N1 73.87(16) . . ?
C9 Os1 C1 148.25(17) . . ?
C10 P1 Os1 115.57(15) . . ?
C10 P1 C16 101.6(2) . . ?
C10 P1 C22 103.1(2) . . ?
C16 P1 Os1 115.39(14) . . ?
C22 P1 Os1 113.97(15) . . ?
C22 P1 C16 105.6(2) . . ?
C28 P2 Os1 115.59(14) . . ?
C28 P2 C34 105.0(2) . . ?
C28 P2 C40 104.3(2) . . ?
C34 P2 Os1 112.83(14) . . ?
C34 P2 C40 103.0(2) . . ?
C40 P2 Os1 114.83(16) . . ?
C2 P3 C46 107.2(2) . . ?
C2 P3 C52 109.02(19) . . ?
C2 P3 C58 111.3(2) . . ?
C46 P3 C52 110.4(2) . . ?
C46 P3 C58 111.5(2) . . ?
C58 P3 C52 107.4(2) . . ?
C8 P4 C64 106.0(2) . . ?
C8 P4 C70 110.8(2) . . ?
C8 P4 C71 112.2(2) . . ?
C64 P4 C70 109.7(3) . . ?
C71 P4 C64 110.5(2) . . ?
C71 P4 C70 107.6(3) . . ?
C3 N1 Os1 120.7(3) . . ?
C3 N1 C7 120.1(4) . . ?
C7 N1 Os1 119.2(3) . . ?
Os1 C1 H1 120.1 . . ?
C2 C1 Os1 119.9(3) . . ?
C2 C1 H1 120.1 . . ?
C1 C2 P3 123.8(3) . . ?
C1 C2 C3 113.8(4) . . ?
C3 C2 P3 122.3(3) . . ?
N1 C3 C2 111.1(4) . . ?
N1 C3 C4 120.1(4) . . ?
C4 C3 C2 128.8(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
N1 C7 C8 109.0(4) . . ?
C6 C7 N1 120.7(4) . . ?
C6 C7 C8 130.3(4) . . ?
C7 C8 P4 127.1(3) . . ?
C9 C8 P4 122.4(3) . . ?
C9 C8 C7 110.4(4) . . ?
C8 C9 Os1 127.6(3) . . ?
C11 C10 P1 118.9(4) . . ?
C15 C10 P1 120.7(3) . . ?
C15 C10 C11 120.0(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(5) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 P1 121.4(3) . . ?
C17 C16 C21 119.0(4) . . ?
C21 C16 P1 119.5(3) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C23 C22 P1 117.4(3) . . ?
C23 C22 C27 119.4(4) . . ?
C27 C22 P1 123.2(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.9(5) . . ?
C26 C27 H27 120.1 . . ?
C29 C28 P2 118.3(3) . . ?
C33 C28 P2 123.0(4) . . ?
C33 C28 C29 118.7(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(5) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 P2 120.9(4) . . ?
C39 C34 P2 120.8(4) . . ?
C39 C34 C35 118.2(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(5) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(5) . . ?
C39 C38 H38 120.7 . . ?
C34 C39 C38 121.9(5) . . ?
C34 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C41 C40 P2 121.1(3) . . ?
C41 C40 C45 119.2(4) . . ?
C45 C40 P2 119.5(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.5(5) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.2(5) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.4(5) . . ?
C45 C44 H44 119.3 . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.8(5) . . ?
C44 C45 H45 120.1 . . ?
C47 C46 P3 123.6(4) . . ?
C51 C46 P3 116.1(4) . . ?
C51 C46 C47 120.3(4) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(5) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.7(5) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.5(5) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(5) . . ?
C51 C50 H50 120.5 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.3(5) . . ?
C50 C51 H51 119.8 . . ?
C53 C52 P3 117.3(4) . . ?
C53 C52 C57 121.1(5) . . ?
C57 C52 P3 121.6(4) . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(5) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(6) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(5) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 H57 120.2 . . ?
C56 C57 C52 119.6(5) . . ?
C56 C57 H57 120.2 . . ?
C59 C58 P3 119.9(3) . . ?
C59 C58 C63 120.1(4) . . ?
C63 C58 P3 120.0(4) . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(5) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(5) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(5) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(5) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C62 118.4(5) . . ?
C58 C63 H63 120.8 . . ?
C62 C63 H63 120.8 . . ?
C65 C64 P4 119.8(4) . . ?
C65 C64 C69 119.9(5) . . ?
C69 C64 P4 120.2(4) . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 119.9(6) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.4(7) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.9(6) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.1(6) . . ?
C69 C68 H68 119.4 . . ?
C64 C69 C68 118.8(6) . . ?
C64 C69 H69 120.6 . . ?
C68 C69 H69 120.6 . . ?
P4 C70 H70A 109.5 . . ?
P4 C70 H70B 109.5 . . ?
P4 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
P4 C71 H71A 109.5 . . ?
P4 C71 H71B 109.5 . . ?
P4 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 B1 119.7(4) . . ?
C77 C72 C73 115.1(5) . . ?
C77 C72 B1 125.2(5) . . ?
C72 C73 H73 119.0 . . ?
C74 C73 C72 122.0(5) . . ?
C74 C73 H73 119.0 . . ?
C73 C74 H74 119.7 . . ?
C75 C74 C73 120.6(6) . . ?
C75 C74 H74 119.7 . . ?
C74 C75 H75 120.6 . . ?
C76 C75 C74 118.8(5) . . ?
C76 C75 H75 120.6 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(6) . . ?
C77 C76 H76 119.9 . . ?
C72 C77 C76 123.1(6) . . ?
C72 C77 H77 118.4 . . ?
C76 C77 H77 118.4 . . ?
C79 C78 B1 120.8(5) . . ?
C83 C78 C79 114.6(5) . . ?
C83 C78 B1 124.3(5) . . ?
C78 C79 H79 118.3 . . ?
C80 C79 C78 123.3(6) . . ?
C80 C79 H79 118.3 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.5(6) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.6(6) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 119.8 . . ?
C81 C82 C83 120.4(6) . . ?
C83 C82 H82 119.8 . . ?
C78 C83 C82 122.6(5) . . ?
C78 C83 H83 118.7 . . ?
C82 C83 H83 118.7 . . ?
C85 C84 B1 122.6(4) . . ?
C89 C84 C85 115.0(4) . . ?
C89 C84 B1 122.4(4) . . ?
C84 C85 H85 118.6 . . ?
C86 C85 C84 122.8(5) . . ?
C86 C85 H85 118.6 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.1(5) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.5 . . ?
C88 C87 C86 119.1(5) . . ?
C88 C87 H87 120.5 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.2(5) . . ?
C89 C88 H88 119.9 . . ?
C84 C89 H89 118.6 . . ?
C88 C89 C84 122.8(5) . . ?
C88 C89 H89 118.6 . . ?
C91 C90 B1 120.6(4) . . ?
C95 C90 C91 114.8(4) . . ?
C95 C90 B1 124.5(4) . . ?
C90 C91 H91 118.3 . . ?
C92 C91 C90 123.4(5) . . ?
C92 C91 H91 118.3 . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.2(5) . . ?
C93 C92 H92 119.9 . . ?
C92 C93 H93 120.7 . . ?
C94 C93 C92 118.5(4) . . ?
C94 C93 H93 120.7 . . ?
C93 C94 H94 119.9 . . ?
C93 C94 C95 120.1(5) . . ?
C95 C94 H94 119.9 . . ?
C90 C95 C94 123.0(5) . . ?
C90 C95 H95 118.5 . . ?
C94 C95 H95 118.5 . . ?
C72 B1 C78 111.5(4) . . ?
C72 B1 C84 109.2(4) . . ?
C72 B1 C90 107.5(4) . . ?
C84 B1 C78 110.6(4) . . ?
C90 B1 C78 108.7(4) . . ?
C90 B1 C84 109.2(4) . . ?
C97 C96 C101 114.7(5) . . ?
C97 C96 B2 123.6(5) . . ?
C101 C96 B2 121.5(5) . . ?
C96 C97 H97 118.6 . . ?
C96 C97 C98 122.9(6) . . ?
C98 C97 H97 118.6 . . ?
C97 C98 H98 119.9 . . ?
C99 C98 C97 120.2(6) . . ?
C99 C98 H98 119.9 . . ?
C98 C99 H99 120.5 . . ?
C100 C99 C98 119.0(6) . . ?
C100 C99 H99 120.5 . . ?
C99 C100 H100 119.9 . . ?
C99 C100 C101 120.2(6) . . ?
C101 C100 H100 119.9 . . ?
C96 C101 H101 118.5 . . ?
C100 C101 C96 123.0(6) . . ?
C100 C101 H101 118.5 . . ?
C103 C102 B2 122.9(5) . . ?
C107 C102 C103 115.0(5) . . ?
C107 C102 B2 121.8(5) . . ?
C102 C103 H103 118.6 . . ?
C104 C103 C102 122.7(6) . . ?
C104 C103 H103 118.6 . . ?
C103 C104 H104 119.2 . . ?
C105 C104 C103 121.5(6) . . ?
C105 C104 H104 119.2 . . ?
C104 C105 H105 120.6 . . ?
C104 C105 C106 118.7(6) . . ?
C106 C105 H105 120.6 . . ?
C105 C106 H106 120.6 . . ?
C107 C106 C105 118.7(6) . . ?
C107 C106 H106 120.6 . . ?
C102 C107 C106 123.2(6) . . ?
C102 C107 H107 118.4 . . ?
C106 C107 H107 118.4 . . ?
C109 C108 C113 114.5(6) . . ?
C109 C108 B2 121.1(5) . . ?
C113 C108 B2 124.4(5) . . ?
C108 C109 H109 118.1 . . ?
C108 C109 C110 123.9(7) . . ?
C110 C109 H109 118.1 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0(7) . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.9 . . ?
C110 C111 C112 118.2(6) . . ?
C112 C111 H111 120.9 . . ?
C111 C112 H112 120.1 . . ?
C113 C112 C111 119.9(7) . . ?
C113 C112 H112 120.1 . . ?
C108 C113 H113 118.3 . . ?
C112 C113 C108 123.4(7) . . ?
C112 C113 H113 118.3 . . ?
C115 C114 C119 120.0 . . ?
C115 C114 B2 118.9(3) . . ?
C119 C114 B2 121.0(3) . . ?
C114 C115 H115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C114 C119 H119 120.0 . . ?
C118 C119 C114 120.0 . . ?
C118 C119 H119 120.0 . . ?
C96 B2 C102 111.9(4) . . ?
C96 B2 C108 110.4(5) . . ?
C96 B2 C114 103.1(4) . . ?
C102 B2 C114 113.8(5) . . ?
C108 B2 C102 105.2(4) . . ?
C108 B2 C114 112.6(4) . . ?
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
Os1 Cl1 2.3644(9) . ?
Os1 P1 2.3943(10) . ?
Os1 P2 2.3913(10) . ?
Os1 N1 2.085(3) . ?
Os1 C1 2.059(4) . ?
Os1 C9 1.874(4) . ?
P1 C10 1.823(5) . ?
P1 C16 1.837(4) . ?
P1 C22 1.830(5) . ?
P2 C28 1.823(4) . ?
P2 C34 1.823(5) . ?
P2 C40 1.824(4) . ?
P3 C2 1.792(4) . ?
P3 C46 1.795(5) . ?
P3 C52 1.801(5) . ?
P3 C58 1.797(5) . ?
P4 C8 1.759(4) . ?
P4 C64 1.789(5) . ?
P4 C70 1.790(5) . ?
P4 C71 1.786(5) . ?
N1 C3 1.364(5) . ?
N1 C7 1.382(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.367(6) . ?
C2 C3 1.463(6) . ?
C3 C4 1.399(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(6) . ?
C7 C8 1.463(6) . ?
C8 C9 1.356(6) . ?
C10 C11 1.417(7) . ?
C10 C15 1.390(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(6) . ?
C16 C21 1.408(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.416(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(6) . ?
C22 C27 1.394(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(6) . ?
C28 C33 1.402(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(7) . ?
C34 C39 1.387(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.369(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(7) . ?
C40 C45 1.403(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(6) . ?
C46 C51 1.395(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.408(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.380(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(8) . ?
C52 C57 1.390(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.405(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.403(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.373(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(7) . ?
C58 C63 1.394(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.381(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.407(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.393(7) . ?
C64 C69 1.394(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.395(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.353(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.396(10) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.409(8) . ?
C72 C77 1.373(8) . ?
C72 B1 1.645(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.384(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.360(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.395(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.418(8) . ?
C78 C83 1.387(8) . ?
C78 B1 1.656(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.407(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.374(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.371(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.423(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.410(7) . ?
C84 C89 1.406(7) . ?
C84 B1 1.653(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.386(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.392(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.381(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.392(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.408(7) . ?
C90 C95 1.397(7) . ?
C90 B1 1.647(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.375(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.406(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.376(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.406(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.392(8) . ?
C96 C101 1.413(8) . ?
C96 B2 1.636(8) . ?
C97 H97 0.9500 . ?
C97 C98 1.392(9) . ?
C98 H98 0.9500 . ?
C98 C99 1.388(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.369(10) . ?
C100 H100 0.9500 . ?
C100 C101 1.388(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.399(8) . ?
C102 C107 1.392(8) . ?
C102 B2 1.654(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.384(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.353(11) . ?
C105 H105 0.9500 . ?
C105 C106 1.411(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.408(8) . ?
C107 H107 0.9500 . ?
C108 C109 1.385(9) . ?
C108 C113 1.405(8) . ?
C108 B2 1.645(8) . ?
C109 H109 0.9500 . ?
C109 C110 1.397(9) . ?
C110 H110 0.9500 . ?
C110 C111 1.371(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.414(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.376(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 C119 1.3900 . ?
C114 B2 1.699(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C119 H119 0.9500 . ?
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
Os1 P1 C10 C11 -155.9(3) . . . . ?
Os1 P1 C10 C15 31.6(4) . . . . ?
Os1 P1 C16 C17 -123.8(3) . . . . ?
Os1 P1 C16 C21 57.7(4) . . . . ?
Os1 P1 C22 C23 51.0(4) . . . . ?
Os1 P1 C22 C27 -130.4(4) . . . . ?
Os1 P2 C28 C29 -43.6(4) . . . . ?
Os1 P2 C28 C33 137.0(3) . . . . ?
Os1 P2 C34 C35 105.7(4) . . . . ?
Os1 P2 C34 C39 -70.4(4) . . . . ?
Os1 P2 C40 C41 -26.0(4) . . . . ?
Os1 P2 C40 C45 160.0(3) . . . . ?
Os1 N1 C3 C2 2.9(5) . . . . ?
Os1 N1 C3 C4 -178.8(3) . . . . ?
Os1 N1 C7 C6 178.4(3) . . . . ?
Os1 N1 C7 C8 -1.6(4) . . . . ?
Os1 C1 C2 P3 179.6(2) . . . . ?
Os1 C1 C2 C3 1.5(5) . . . . ?
Cl1 Os1 C9 C8 178.5(4) . . . . ?
P1 Os1 C9 C8 -93.9(4) . . . . ?
P1 C10 C11 C12 -171.9(4) . . . . ?
P1 C10 C15 C14 171.0(4) . . . . ?
P1 C16 C17 C18 -178.6(4) . . . . ?
P1 C16 C21 C20 179.8(3) . . . . ?
P1 C22 C23 C24 178.3(4) . . . . ?
P1 C22 C27 C26 180.0(5) . . . . ?
P2 Os1 C9 C8 91.0(4) . . . . ?
P2 C28 C29 C30 -179.8(3) . . . . ?
P2 C28 C33 C32 -178.2(4) . . . . ?
P2 C34 C35 C36 -176.9(4) . . . . ?
P2 C34 C39 C38 176.3(4) . . . . ?
P2 C40 C41 C42 -174.8(4) . . . . ?
P2 C40 C45 C44 175.0(4) . . . . ?
P3 C2 C3 N1 179.2(3) . . . . ?
P3 C2 C3 C4 1.1(6) . . . . ?
P3 C46 C47 C48 178.9(4) . . . . ?
P3 C46 C51 C50 -179.6(4) . . . . ?
P3 C52 C53 C54 -178.0(4) . . . . ?
P3 C52 C57 C56 177.9(4) . . . . ?
P3 C58 C59 C60 -178.6(4) . . . . ?
P3 C58 C63 C62 -179.9(4) . . . . ?
P4 C8 C9 Os1 175.6(2) . . . . ?
P4 C64 C65 C66 -176.8(5) . . . . ?
P4 C64 C69 C68 176.6(5) . . . . ?
N1 Os1 C9 C8 -0.1(4) . . . . ?
N1 C3 C4 C5 0.5(7) . . . . ?
N1 C7 C8 P4 -174.7(3) . . . . ?
N1 C7 C8 C9 1.5(5) . . . . ?
C1 Os1 C9 C8 -3.1(6) . . . . ?
C1 C2 C3 N1 -2.7(5) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C2 P3 C46 C47 -132.9(4) . . . . ?
C2 P3 C46 C51 46.6(4) . . . . ?
C2 P3 C52 C53 85.4(4) . . . . ?
C2 P3 C52 C57 -93.6(4) . . . . ?
C2 P3 C58 C59 -4.3(4) . . . . ?
C2 P3 C58 C63 178.2(4) . . . . ?
C2 C3 C4 C5 178.5(4) . . . . ?
C3 N1 C7 C6 -0.6(6) . . . . ?
C3 N1 C7 C8 179.4(4) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C5 C6 C7 N1 0.3(7) . . . . ?
C5 C6 C7 C8 -179.6(4) . . . . ?
C6 C7 C8 P4 5.2(7) . . . . ?
C6 C7 C8 C9 -178.6(4) . . . . ?
C7 N1 C3 C2 -178.2(4) . . . . ?
C7 N1 C3 C4 0.2(6) . . . . ?
C7 C8 C9 Os1 -0.8(6) . . . . ?
C8 P4 C64 C65 90.0(5) . . . . ?
C8 P4 C64 C69 -86.2(5) . . . . ?
C10 P1 C16 C17 2.0(4) . . . . ?
C10 P1 C16 C21 -176.5(4) . . . . ?
C10 P1 C22 C23 -75.1(4) . . . . ?
C10 P1 C22 C27 103.5(5) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C11 C10 C15 C14 -1.5(7) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C12 C13 C14 C15 0.2(8) . . . . ?
C13 C14 C15 C10 1.0(8) . . . . ?
C15 C10 C11 C12 0.7(7) . . . . ?
C16 P1 C10 C11 78.4(4) . . . . ?
C16 P1 C10 C15 -94.1(4) . . . . ?
C16 P1 C22 C23 178.7(4) . . . . ?
C16 P1 C22 C27 -2.7(5) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C16 C21 C20 1.3(7) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C19 C20 C21 C16 -1.5(7) . . . . ?
C21 C16 C17 C18 -0.1(7) . . . . ?
C22 P1 C10 C11 -30.9(4) . . . . ?
C22 P1 C10 C15 156.6(4) . . . . ?
C22 P1 C16 C17 109.3(4) . . . . ?
C22 P1 C16 C21 -69.1(4) . . . . ?
C22 C23 C24 C25 1.7(8) . . . . ?
C23 C22 C27 C26 -1.4(9) . . . . ?
C23 C24 C25 C26 -1.4(9) . . . . ?
C24 C25 C26 C27 -0.3(11) . . . . ?
C25 C26 C27 C22 1.8(11) . . . . ?
C27 C22 C23 C24 -0.3(7) . . . . ?
C28 P2 C34 C35 -127.5(4) . . . . ?
C28 P2 C34 C39 56.3(4) . . . . ?
C28 P2 C40 C41 -153.5(4) . . . . ?
C28 P2 C40 C45 32.5(4) . . . . ?
C28 C29 C30 C31 -1.6(7) . . . . ?
C29 C28 C33 C32 2.5(7) . . . . ?
C29 C30 C31 C32 1.7(8) . . . . ?
C30 C31 C32 C33 0.4(8) . . . . ?
C31 C32 C33 C28 -2.5(8) . . . . ?
C33 C28 C29 C30 -0.4(6) . . . . ?
C34 P2 C28 C29 -168.7(3) . . . . ?
C34 P2 C28 C33 12.0(4) . . . . ?
C34 P2 C40 C41 97.0(4) . . . . ?
C34 P2 C40 C45 -76.9(4) . . . . ?
C34 C35 C36 C37 1.2(8) . . . . ?
C35 C34 C39 C38 0.1(7) . . . . ?
C35 C36 C37 C38 -1.0(8) . . . . ?
C36 C37 C38 C39 0.4(8) . . . . ?
C37 C38 C39 C34 0.0(8) . . . . ?
C39 C34 C35 C36 -0.7(7) . . . . ?
C40 P2 C28 C29 83.4(4) . . . . ?
C40 P2 C28 C33 -96.0(4) . . . . ?
C40 P2 C34 C35 -18.7(4) . . . . ?
C40 P2 C34 C39 165.2(4) . . . . ?
C40 C41 C42 C43 0.4(8) . . . . ?
C41 C40 C45 C44 1.0(8) . . . . ?
C41 C42 C43 C44 0.0(9) . . . . ?
C42 C43 C44 C45 0.1(9) . . . . ?
C43 C44 C45 C40 -0.6(9) . . . . ?
C45 C40 C41 C42 -0.8(7) . . . . ?
C46 P3 C2 C1 -124.7(4) . . . . ?
C46 P3 C2 C3 53.2(4) . . . . ?
C46 P3 C52 C53 -157.0(4) . . . . ?
C46 P3 C52 C57 24.0(4) . . . . ?
C46 P3 C58 C59 -124.0(4) . . . . ?
C46 P3 C58 C63 58.5(4) . . . . ?
C46 C47 C48 C49 1.5(9) . . . . ?
C47 C46 C51 C50 -0.1(8) . . . . ?
C47 C48 C49 C50 -1.6(10) . . . . ?
C48 C49 C50 C51 0.9(10) . . . . ?
C49 C50 C51 C46 0.0(9) . . . . ?
C51 C46 C47 C48 -0.6(7) . . . . ?
C52 P3 C2 C1 -5.1(4) . . . . ?
C52 P3 C2 C3 172.8(3) . . . . ?
C52 P3 C46 C47 108.4(4) . . . . ?
C52 P3 C46 C51 -72.0(4) . . . . ?
C52 P3 C58 C59 115.0(4) . . . . ?
C52 P3 C58 C63 -62.6(4) . . . . ?
C52 C53 C54 C55 0.2(8) . . . . ?
C53 C52 C57 C56 -1.1(7) . . . . ?
C53 C54 C55 C56 -1.3(9) . . . . ?
C54 C55 C56 C57 1.2(8) . . . . ?
C55 C56 C57 C52 0.0(8) . . . . ?
C57 C52 C53 C54 1.0(8) . . . . ?
C58 P3 C2 C1 113.1(4) . . . . ?
C58 P3 C2 C3 -69.0(4) . . . . ?
C58 P3 C46 C47 -10.8(5) . . . . ?
C58 P3 C46 C51 168.7(4) . . . . ?
C58 P3 C52 C53 -35.3(4) . . . . ?
C58 P3 C52 C57 145.7(4) . . . . ?
C58 C59 C60 C61 -1.1(8) . . . . ?
C59 C58 C63 C62 2.5(7) . . . . ?
C59 C60 C61 C62 1.6(8) . . . . ?
C60 C61 C62 C63 -0.1(8) . . . . ?
C61 C62 C63 C58 -2.0(8) . . . . ?
C63 C58 C59 C60 -1.0(7) . . . . ?
C64 P4 C8 C7 -177.4(4) . . . . ?
C64 P4 C8 C9 6.8(4) . . . . ?
C64 C65 C66 C67 0.5(10) . . . . ?
C65 C64 C69 C68 0.3(9) . . . . ?
C65 C66 C67 C68 -0.1(11) . . . . ?
C66 C67 C68 C69 -0.2(11) . . . . ?
C67 C68 C69 C64 0.0(10) . . . . ?
C69 C64 C65 C66 -0.6(9) . . . . ?
C70 P4 C8 C7 63.6(5) . . . . ?
C70 P4 C8 C9 -112.1(4) . . . . ?
C70 P4 C64 C65 -150.3(4) . . . . ?
C70 P4 C64 C69 33.5(5) . . . . ?
C71 P4 C8 C7 -56.7(4) . . . . ?
C71 P4 C8 C9 127.5(4) . . . . ?
C71 P4 C64 C65 -31.8(5) . . . . ?
C71 P4 C64 C69 152.0(4) . . . . ?
C72 C73 C74 C75 2.9(8) . . . . ?
C73 C72 C77 C76 -2.6(10) . . . . ?
C73 C72 B1 C78 156.2(4) . . . . ?
C73 C72 B1 C84 -81.2(5) . . . . ?
C73 C72 B1 C90 37.2(6) . . . . ?
C73 C74 C75 C76 -3.4(9) . . . . ?
C74 C75 C76 C77 0.9(10) . . . . ?
C75 C76 C77 C72 2.2(12) . . . . ?
C77 C72 C73 C74 0.0(8) . . . . ?
C77 C72 B1 C78 -26.5(7) . . . . ?
C77 C72 B1 C84 96.1(6) . . . . ?
C77 C72 B1 C90 -145.5(6) . . . . ?
C78 C79 C80 C81 -0.2(11) . . . . ?
C79 C78 C83 C82 -0.3(7) . . . . ?
C79 C78 B1 C72 -40.1(7) . . . . ?
C79 C78 B1 C84 -161.8(5) . . . . ?
C79 C78 B1 C90 78.2(6) . . . . ?
C79 C80 C81 C82 0.8(10) . . . . ?
C80 C81 C82 C83 -1.1(9) . . . . ?
C81 C82 C83 C78 0.9(8) . . . . ?
C83 C78 C79 C80 0.0(9) . . . . ?
C83 C78 B1 C72 146.2(5) . . . . ?
C83 C78 B1 C84 24.5(6) . . . . ?
C83 C78 B1 C90 -95.5(6) . . . . ?
C84 C85 C86 C87 1.0(7) . . . . ?
C85 C84 C89 C88 -1.3(7) . . . . ?
C85 C84 B1 C72 -10.4(6) . . . . ?
C85 C84 B1 C78 112.7(5) . . . . ?
C85 C84 B1 C90 -127.6(4) . . . . ?
C85 C86 C87 C88 -1.0(8) . . . . ?
C86 C87 C88 C89 -0.2(8) . . . . ?
C87 C88 C89 C84 1.4(8) . . . . ?
C89 C84 C85 C86 0.1(7) . . . . ?
C89 C84 B1 C72 169.1(4) . . . . ?
C89 C84 B1 C78 -67.8(6) . . . . ?
C89 C84 B1 C90 51.9(6) . . . . ?
C90 C91 C92 C93 0.8(7) . . . . ?
C91 C90 C95 C94 1.1(7) . . . . ?
C91 C90 B1 C72 73.0(5) . . . . ?
C91 C90 B1 C78 -47.9(6) . . . . ?
C91 C90 B1 C84 -168.7(4) . . . . ?
C91 C92 C93 C94 -0.5(7) . . . . ?
C92 C93 C94 C95 0.6(7) . . . . ?
C93 C94 C95 C90 -1.0(8) . . . . ?
C95 C90 C91 C92 -1.0(7) . . . . ?
C95 C90 B1 C72 -103.2(5) . . . . ?
C95 C90 B1 C78 136.0(5) . . . . ?
C95 C90 B1 C84 15.2(6) . . . . ?
B1 C72 C73 C74 177.6(5) . . . . ?
B1 C72 C77 C76 -180.0(6) . . . . ?
B1 C78 C79 C80 -174.3(6) . . . . ?
B1 C78 C83 C82 173.7(5) . . . . ?
B1 C84 C85 C86 179.6(4) . . . . ?
B1 C84 C89 C88 179.2(4) . . . . ?
B1 C90 C91 C92 -177.5(4) . . . . ?
B1 C90 C95 C94 177.5(5) . . . . ?
C96 C97 C98 C99 1.1(10) . . . . ?
C97 C96 C101 C100 0.6(8) . . . . ?
C97 C96 B2 C102 145.8(5) . . . . ?
C97 C96 B2 C108 29.0(7) . . . . ?
C97 C96 B2 C114 -91.5(6) . . . . ?
C97 C98 C99 C100 -2.0(10) . . . . ?
C98 C99 C100 C101 2.2(9) . . . . ?
C99 C100 C101 C96 -1.5(9) . . . . ?
C101 C96 C97 C98 -0.5(8) . . . . ?
C101 C96 B2 C102 -40.3(7) . . . . ?
C101 C96 B2 C108 -157.1(5) . . . . ?
C101 C96 B2 C114 82.4(5) . . . . ?
C102 C103 C104 C105 1.3(9) . . . . ?
C103 C102 C107 C106 -3.1(8) . . . . ?
C103 C102 B2 C96 152.6(5) . . . . ?
C103 C102 B2 C108 -87.6(6) . . . . ?
C103 C102 B2 C114 36.1(7) . . . . ?
C103 C104 C105 C106 -2.4(10) . . . . ?
C104 C105 C106 C107 0.7(9) . . . . ?
C105 C106 C107 C102 2.2(9) . . . . ?
C107 C102 C103 C104 1.4(8) . . . . ?
C107 C102 B2 C96 -33.8(7) . . . . ?
C107 C102 B2 C108 86.1(6) . . . . ?
C107 C102 B2 C114 -150.2(5) . . . . ?
C108 C109 C110 C111 0.6(10) . . . . ?
C109 C108 C113 C112 -2.8(8) . . . . ?
C109 C108 B2 C96 50.2(7) . . . . ?
C109 C108 B2 C102 -70.6(6) . . . . ?
C109 C108 B2 C114 164.9(5) . . . . ?
C109 C110 C111 C112 -2.1(10) . . . . ?
C110 C111 C112 C113 1.1(9) . . . . ?
C111 C112 C113 C108 1.5(9) . . . . ?
C113 C108 C109 C110 1.8(9) . . . . ?
C113 C108 B2 C96 -132.0(5) . . . . ?
C113 C108 B2 C102 107.1(6) . . . . ?
C113 C108 B2 C114 -17.4(7) . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C114 C119 C118 0.0 . . . . ?
C115 C114 B2 C96 78.1(4) . . . . ?
C115 C114 B2 C102 -160.4(4) . . . . ?
C115 C114 B2 C108 -40.8(5) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C114 0.0 . . . . ?
C119 C114 C115 C116 0.0 . . . . ?
C119 C114 B2 C96 -98.0(4) . . . . ?
C119 C114 B2 C102 23.5(6) . . . . ?
C119 C114 B2 C108 143.1(4) . . . . ?
B2 C96 C97 C98 173.8(6) . . . . ?
B2 C96 C101 C100 -173.8(5) . . . . ?
B2 C102 C103 C104 175.5(5) . . . . ?
B2 C102 C107 C106 -177.3(5) . . . . ?
B2 C108 C109 C110 179.7(6) . . . . ?
B2 C108 C113 C112 179.3(5) . . . . ?
B2 C114 C115 C116 -176.1(4) . . . . ?
B2 C114 C119 C118 176.0(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.972 -0.609 1784.0 518.0 ?
2 0.500 0.000 0.000 17.2 0.0 ?
