#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:08:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571536.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_1571536
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         'C63 H49 Cl2 N Os P3, C2 H4 Cl2, B F4'
_chemical_formula_sum            'C65 H53 B Cl4 F4 N Os P3'
_chemical_formula_weight         1359.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-12-17 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.337(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.014(3)
_cell_length_b                   21.683(3)
_cell_length_c                   12.1814(15)
_cell_measurement_reflns_used    9029
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.43
_cell_measurement_theta_min      4.08
_cell_volume                     5753.1(13)
_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 0.968
_diffrn_measured_fraction_theta_max 0.961
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            54624
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.417
_diffrn_reflns_theta_min         4.078
_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    7.140
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.4303
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1767 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.5711.
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    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         10943
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+18.0121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9704
_reflns_number_total             10943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01993h2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 1571535--1571544.cif.'
_cod_original_cell_volume        5752.9(12)
_cod_database_code               1571536
_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   0.535
_shelx_estimated_absorpt_t_min   0.535
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 F4-B01V \\sim F4A-B01V
 with sigma of 0.02
 F2-B01V \\sim F2A-B01V
 with sigma of 0.02
 B01V-F3 \\sim B01V-F3A
 with sigma of 0.02
 F3A-B01V \\sim F3-B01V \\sim C20-C19 \\sim F2-B01V \\sim F2A-B01V \\sim
F1-B01V \\sim F4A-B01V \\sim F4-
 B01V
 with sigma of 0.02
 Cl2S-C2SA \\sim Cl3S-C2SB
 with sigma of 0.02
 C1S-C2SA \\sim C1S-C2SB
 with sigma of 0.02
 Cl2S-C1S \\sim Cl3S-C1S
 with sigma of 0.04
 C2SB-C1S \\sim C2SA-C1S
 with sigma of 0.02
 Cl1S-C1S \\sim Cl2S-C2SA \\sim Cl3S-C2SB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 \\sim B01V \\sim F2 \\sim F3 \\sim F4 \\sim F2A \\sim F3A \\sim F4A: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Cl1S \\sim C1S \\sim Cl2S \\sim C2SA \\sim Cl3S \\sim C2SB: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
4. Others
 Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
 Sof(H1SC)=Sof(H1SD)=Sof(Cl3S)=Sof(C2SB)=Sof(H2SC)=Sof(H2SD)=1-FVAR(2)
 Sof(H1SA)=Sof(H1SB)=Sof(Cl2S)=Sof(C2SA)=Sof(H2SA)=Sof(H2SB)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SC,H1SD), C1S(H1SA,H1SB), C2SA(H2SA,H2SB), C2SB(H2SC,H2SD)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), 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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.62212(2) 0.12843(2) 0.46489(2) 0.01562(6) Uani 1 1 d . . . . .
Cl1 Cl 0.82345(4) 0.18459(5) 0.43006(9) 0.0346(2) Uani 1 1 d . . . . .
Cl2 Cl 0.59476(4) 0.02374(3) 0.47964(6) 0.02105(17) Uani 1 1 d . . . . .
P1 P 0.59457(4) 0.11835(4) 0.26834(7) 0.01661(17) Uani 1 1 d . . . . .
P2 P 0.64881(4) 0.12872(4) 0.66160(7) 0.01550(17) Uani 1 1 d . . . . .
P3 P 0.48502(4) 0.28283(4) 0.50161(8) 0.02282(19) Uani 1 1 d . . . . .
N1 N 0.65052(14) 0.22024(13) 0.4529(2) 0.0178(6) Uani 1 1 d . . . . .
C1 C 0.55455(17) 0.17672(16) 0.4765(3) 0.0207(7) Uani 1 1 d . . . . .
C2 C 0.54913(17) 0.24019(16) 0.4732(3) 0.0216(7) Uani 1 1 d . . . . .
C3 C 0.60885(17) 0.26563(17) 0.4584(3) 0.0221(7) Uani 1 1 d . . . . .
C4 C 0.62628(19) 0.32740(17) 0.4474(3) 0.0282(8) Uani 1 1 d . . . . .
H4 H 0.597225 0.359687 0.448846 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6863(2) 0.34056(18) 0.4345(4) 0.0333(9) Uani 1 1 d . . . . .
H5 H 0.698547 0.382211 0.427428 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7286(2) 0.29381(18) 0.4319(3) 0.0306(8) Uani 1 1 d . . . . .
H6 H 0.769859 0.302916 0.423434 0.037 Uiso 1 1 calc R U . . .
C7 C 0.70970(17) 0.23319(17) 0.4418(3) 0.0230(7) Uani 1 1 d . . . . .
C8 C 0.74510(17) 0.17715(17) 0.4401(3) 0.0235(7) Uani 1 1 d . . . . .
C9 C 0.71567(16) 0.12389(16) 0.4479(3) 0.0196(7) Uani 1 1 d . . . . .
H9 H 0.736182 0.085453 0.445817 0.024 Uiso 1 1 calc R U . . .
C10 C 0.61364(16) 0.04700(16) 0.2024(3) 0.0192(7) Uani 1 1 d . . . . .
C11 C 0.58225(17) 0.03254(17) 0.0972(3) 0.0223(7) Uani 1 1 d . . . . .
H11 H 0.548686 0.057363 0.065457 0.027 Uiso 1 1 calc R U . . .
C12 C 0.59979(18) -0.01754(18) 0.0396(3) 0.0259(8) Uani 1 1 d . . . . .
H12 H 0.578357 -0.027132 -0.031729 0.031 Uiso 1 1 calc R U . . .
C13 C 0.64889(18) -0.05406(18) 0.0860(3) 0.0267(8) Uani 1 1 d . . . . .
H13 H 0.661090 -0.088403 0.045928 0.032 Uiso 1 1 calc R U . . .
C14 C 0.67995(17) -0.04052(17) 0.1900(3) 0.0235(7) Uani 1 1 d . . . . .
H14 H 0.713236 -0.065740 0.221601 0.028 Uiso 1 1 calc R U . . .
C15 C 0.66248(17) 0.01014(17) 0.2486(3) 0.0223(7) Uani 1 1 d . . . . .
H15 H 0.683900 0.019481 0.320128 0.027 Uiso 1 1 calc R U . . .
C16 C 0.51092(17) 0.12247(16) 0.2285(3) 0.0203(7) Uani 1 1 d . . . . .
C17 C 0.47635(18) 0.07579(17) 0.2690(3) 0.0245(8) Uani 1 1 d . . . . .
H17 H 0.496587 0.044092 0.314156 0.029 Uiso 1 1 calc R U . . .
C18 C 0.41278(18) 0.07526(19) 0.2439(3) 0.0285(8) Uani 1 1 d . . . . .
H18 H 0.389856 0.042682 0.270159 0.034 Uiso 1 1 calc R U . . .
C19 C 0.38282(18) 0.12214(19) 0.1808(3) 0.0286(8) Uani 1 1 d D . . . .
H19 H 0.339287 0.122031 0.164455 0.034 Uiso 1 1 calc R U . . .
C20 C 0.41609(19) 0.16901(19) 0.1416(3) 0.0297(8) Uani 1 1 d D . . . .
H20 H 0.395460 0.201538 0.099175 0.036 Uiso 1 1 calc R U . . .
C21 C 0.48030(18) 0.16872(18) 0.1642(3) 0.0249(8) Uani 1 1 d . . . . .
H21 H 0.503069 0.200522 0.135268 0.030 Uiso 1 1 calc R U . . .
C22 C 0.62830(17) 0.17564(17) 0.1864(3) 0.0228(7) Uani 1 1 d . . . . .
C23 C 0.67208(18) 0.15979(19) 0.1190(3) 0.0274(8) Uani 1 1 d . . . . .
H23 H 0.683846 0.117877 0.113476 0.033 Uiso 1 1 calc R U . . .
C24 C 0.69870(19) 0.2050(2) 0.0599(3) 0.0329(9) Uani 1 1 d . . . . .
H24 H 0.728936 0.193866 0.015204 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6811(2) 0.2662(2) 0.0661(4) 0.0348(10) Uani 1 1 d . . . . .
H25 H 0.698117 0.296822 0.023695 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6387(2) 0.2825(2) 0.1341(4) 0.0341(9) Uani 1 1 d . . . . .
H26 H 0.627211 0.324451 0.139498 0.041 Uiso 1 1 calc R U . . .
C27 C 0.61286(19) 0.23788(18) 0.1948(3) 0.0268(8) Uani 1 1 d . . . . .
H27 H 0.584385 0.249752 0.242525 0.032 Uiso 1 1 calc R U . . .
C28 C 0.69427(16) 0.06466(15) 0.7275(3) 0.0184(7) Uani 1 1 d . . . . .
C29 C 0.72302(17) 0.02238(16) 0.6670(3) 0.0221(7) Uani 1 1 d . . . . .
H29 H 0.718423 0.025721 0.588517 0.027 Uiso 1 1 calc R U . . .
C30 C 0.75841(18) -0.02473(16) 0.7199(3) 0.0251(8) Uani 1 1 d . . . . .
H30 H 0.777843 -0.053454 0.677420 0.030 Uiso 1 1 calc R U . . .
C31 C 0.76561(18) -0.03015(17) 0.8347(3) 0.0269(8) Uani 1 1 d . . . . .
H31 H 0.789692 -0.062621 0.870839 0.032 Uiso 1 1 calc R U . . .
C32 C 0.73737(18) 0.01222(18) 0.8963(3) 0.0271(8) Uani 1 1 d . . . . .
H32 H 0.742687 0.009118 0.974938 0.032 Uiso 1 1 calc R U . . .
C33 C 0.70154(18) 0.05891(18) 0.8437(3) 0.0248(8) Uani 1 1 d . . . . .
H33 H 0.681718 0.087268 0.886192 0.030 Uiso 1 1 calc R U . . .
C34 C 0.69418(17) 0.19586(16) 0.7110(3) 0.0199(7) Uani 1 1 d . . . . .
C35 C 0.75710(18) 0.19278(18) 0.7378(3) 0.0280(8) Uani 1 1 d . . . . .
H35 H 0.777657 0.154693 0.731538 0.034 Uiso 1 1 calc R U . . .
C36 C 0.79070(19) 0.2452(2) 0.7740(4) 0.0360(10) Uani 1 1 d . . . . .
H36 H 0.834073 0.242847 0.792547 0.043 Uiso 1 1 calc R U . . .
C37 C 0.7608(2) 0.30070(18) 0.7830(3) 0.0313(9) Uani 1 1 d . . . . .
H37 H 0.783632 0.336099 0.810178 0.038 Uiso 1 1 calc R U . . .
C38 C 0.69807(19) 0.30491(18) 0.7527(3) 0.0285(8) Uani 1 1 d . . . . .
H38 H 0.677797 0.343350 0.756710 0.034 Uiso 1 1 calc R U . . .
C39 C 0.66486(18) 0.25269(17) 0.7162(3) 0.0248(8) Uani 1 1 d . . . . .
H39 H 0.621716 0.255556 0.694633 0.030 Uiso 1 1 calc R U . . .
C40 C 0.58258(17) 0.13210(16) 0.7366(3) 0.0201(7) Uani 1 1 d . . . . .
C41 C 0.52784(17) 0.10170(17) 0.6943(3) 0.0232(7) Uani 1 1 d . . . . .
H41 H 0.525020 0.079657 0.626369 0.028 Uiso 1 1 calc R U . . .
C42 C 0.47781(18) 0.10385(19) 0.7519(3) 0.0288(8) Uani 1 1 d . . . . .
H42 H 0.441096 0.082701 0.723415 0.035 Uiso 1 1 calc R U . . .
C43 C 0.4809(2) 0.1365(2) 0.8503(3) 0.0309(9) Uani 1 1 d . . . . .
H43 H 0.446200 0.138528 0.888430 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5353(2) 0.1663(2) 0.8929(3) 0.0313(9) Uani 1 1 d . . . . .
H44 H 0.537808 0.188562 0.960635 0.038 Uiso 1 1 calc R U . . .
C45 C 0.58554(18) 0.16375(19) 0.8371(3) 0.0259(8) Uani 1 1 d . . . . .
H45 H 0.622587 0.183753 0.867465 0.031 Uiso 1 1 calc R U . . .
C46 C 0.50758(18) 0.33318(19) 0.6183(4) 0.0317(9) Uani 1 1 d . . . . .
C47 C 0.5200(2) 0.3951(2) 0.6006(5) 0.0406(11) Uani 1 1 d . . . . .
H47 H 0.512432 0.411922 0.527889 0.049 Uiso 1 1 calc R U . . .
C48 C 0.5434(2) 0.4321(3) 0.6899(6) 0.0558(15) Uani 1 1 d . . . . .
H48 H 0.551941 0.474330 0.678505 0.067 Uiso 1 1 calc R U . . .
C49 C 0.5540(3) 0.4076(3) 0.7941(6) 0.069(2) Uani 1 1 d . . . . .
H49 H 0.570507 0.433103 0.854482 0.082 Uiso 1 1 calc R U . . .
C50 C 0.5412(3) 0.3459(3) 0.8141(5) 0.0636(18) Uani 1 1 d . . . . .
H50 H 0.548314 0.329885 0.887433 0.076 Uiso 1 1 calc R U . . .
C51 C 0.5177(2) 0.3080(3) 0.7251(4) 0.0446(12) Uani 1 1 d . . . . .
H51 H 0.508850 0.265884 0.737016 0.054 Uiso 1 1 calc R U . . .
C52 C 0.45404(18) 0.33084(17) 0.3864(4) 0.0284(8) Uani 1 1 d . . . . .
C53 C 0.4756(3) 0.3275(3) 0.2857(4) 0.0563(15) Uani 1 1 d . . . . .
H53 H 0.507897 0.299672 0.276878 0.068 Uiso 1 1 calc R U . . .
C54 C 0.4508(4) 0.3640(3) 0.1974(5) 0.069(2) Uani 1 1 d . . . . .
H54 H 0.466200 0.361532 0.128557 0.083 Uiso 1 1 calc R U . . .
C55 C 0.4036(2) 0.4042(2) 0.2099(4) 0.0467(12) Uani 1 1 d . . . . .
H55 H 0.386272 0.429256 0.149425 0.056 Uiso 1 1 calc R U . . .
C56 C 0.3820(2) 0.40776(19) 0.3082(4) 0.0366(10) Uani 1 1 d . . . . .
H56 H 0.349500 0.435535 0.316157 0.044 Uiso 1 1 calc R U . . .
C57 C 0.40650(19) 0.37147(18) 0.3977(4) 0.0339(9) Uani 1 1 d . . . . .
H57 H 0.390877 0.374397 0.466195 0.041 Uiso 1 1 calc R U . . .
C58 C 0.42649(17) 0.23132(17) 0.5334(3) 0.0256(8) Uani 1 1 d . . . . .
C59 C 0.3890(2) 0.2473(2) 0.6125(4) 0.0346(9) Uani 1 1 d . . . . .
H59 H 0.395829 0.285009 0.652253 0.042 Uiso 1 1 calc R U . . .
C60 C 0.3421(2) 0.2088(2) 0.6331(4) 0.0391(10) Uani 1 1 d . . . . .
H60 H 0.316441 0.220183 0.686054 0.047 Uiso 1 1 calc R U . . .
C61 C 0.3325(2) 0.1535(2) 0.5766(4) 0.0379(10) Uani 1 1 d . . . . .
H61 H 0.300878 0.126449 0.592037 0.045 Uiso 1 1 calc R U . . .
C62 C 0.36907(19) 0.13743(19) 0.4974(4) 0.0314(9) Uani 1 1 d . . . . .
H62 H 0.362090 0.099579 0.458321 0.038 Uiso 1 1 calc R U . . .
C63 C 0.41574(18) 0.17633(17) 0.4749(3) 0.0271(8) Uani 1 1 d . . . . .
H63 H 0.440253 0.165500 0.419729 0.033 Uiso 1 1 calc R U . . .
Cl1S Cl 0.60005(6) 0.49120(5) 0.43099(11) 0.0501(3) Uani 1 1 d D U . . .
C1S C 0.6076(3) 0.5025(3) 0.2895(5) 0.0550(7) Uani 1 1 d D U . . .
H1SC H 0.611969 0.461812 0.254527 0.066 Uiso 0.485(8) 1 calc R U P A 2
H1SD H 0.569653 0.521934 0.251286 0.066 Uiso 0.485(8) 1 calc R U P A 2
H1SA H 0.641785 0.476013 0.272964 0.066 Uiso 0.515(8) 1 calc R U P A 1
H1SB H 0.569703 0.486692 0.244608 0.066 Uiso 0.515(8) 1 calc R U P A 1
Cl2S Cl 0.6845(2) 0.5937(3) 0.3290(4) 0.0527(7) Uani 0.515(8) 1 d D U P A 1
C2SA C 0.6176(5) 0.5594(5) 0.2529(9) 0.0536(7) Uani 0.515(8) 1 d D U P A 1
H2SA H 0.581490 0.585672 0.259537 0.064 Uiso 0.515(8) 1 calc R U P A 1
H2SB H 0.622407 0.557358 0.173399 0.064 Uiso 0.515(8) 1 calc R U P A 1
Cl3S Cl 0.6796(2) 0.6102(2) 0.3545(4) 0.0490(7) Uani 0.485(8) 1 d D U P A 2
C2SB C 0.6623(5) 0.5426(5) 0.2732(10) 0.0536(7) Uani 0.485(8) 1 d D U P A 2
H2SC H 0.656596 0.555356 0.194379 0.064 Uiso 0.485(8) 1 calc R U P A 2
H2SD H 0.699174 0.515927 0.285005 0.064 Uiso 0.485(8) 1 calc R U P A 2
F1 F 0.82225(14) -0.09771(13) 0.5316(2) 0.0460(6) Uani 1 1 d D U . . .
B01V B 0.8296(3) -0.0543(3) 0.4522(5) 0.0540(6) Uani 1 1 d D U . . .
F2 F 0.8957(2) -0.0624(3) 0.4391(4) 0.0560(8) Uani 0.605(4) 1 d D U P B 1
F3 F 0.8318(3) 0.0040(2) 0.4931(4) 0.0585(8) Uani 0.605(4) 1 d D U P B 1
F4 F 0.8016(3) -0.0713(3) 0.3538(5) 0.0575(8) Uani 0.605(4) 1 d D U P B 1
F2A F 0.8741(4) -0.0141(4) 0.4781(7) 0.0583(8) Uani 0.395(4) 1 d D U P B 2
F3A F 0.7703(4) -0.0214(4) 0.4432(7) 0.0571(8) Uani 0.395(4) 1 d D U P B 2
F4A F 0.8252(5) -0.0789(5) 0.3430(7) 0.0558(9) Uani 0.395(4) 1 d D U P B 2
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'
F F 0.0727 0.0534 '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
Cl2 Os1 P1 87.59(3) . . ?
Cl2 Os1 P2 87.39(3) . . ?
P2 Os1 P1 174.90(3) . . ?
N1 Os1 Cl2 177.46(8) . . ?
N1 Os1 P1 92.98(8) . . ?
N1 Os1 P2 91.99(8) . . ?
N1 Os1 C9 74.42(13) . . ?
C1 Os1 Cl2 108.85(11) . . ?
C1 Os1 P1 92.18(11) . . ?
C1 Os1 P2 90.32(11) . . ?
C1 Os1 N1 73.61(13) . . ?
C1 Os1 C9 148.01(14) . . ?
C9 Os1 Cl2 103.11(10) . . ?
C9 Os1 P1 90.39(9) . . ?
C9 Os1 P2 89.83(9) . . ?
C10 P1 Os1 118.56(11) . . ?
C10 P1 C16 102.20(16) . . ?
C16 P1 Os1 111.02(11) . . ?
C22 P1 Os1 114.99(11) . . ?
C22 P1 C10 101.51(17) . . ?
C22 P1 C16 107.18(17) . . ?
C28 P2 Os1 118.62(11) . . ?
C28 P2 C40 103.65(16) . . ?
C34 P2 Os1 112.24(11) . . ?
C34 P2 C28 102.92(16) . . ?
C34 P2 C40 103.99(16) . . ?
C40 P2 Os1 113.83(12) . . ?
C2 P3 C46 109.60(17) . . ?
C2 P3 C52 111.95(19) . . ?
C2 P3 C58 109.71(18) . . ?
C52 P3 C46 107.10(19) . . ?
C58 P3 C46 109.4(2) . . ?
C58 P3 C52 109.05(18) . . ?
C3 N1 Os1 118.4(2) . . ?
C3 N1 C7 121.4(3) . . ?
C7 N1 Os1 120.2(2) . . ?
C2 C1 Os1 129.2(3) . . ?
C1 C2 P3 125.8(3) . . ?
C1 C2 C3 107.7(3) . . ?
C3 C2 P3 125.9(3) . . ?
N1 C3 C2 111.1(3) . . ?
N1 C3 C4 119.5(3) . . ?
C4 C3 C2 129.4(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(4) . . ?
C7 C6 H6 120.6 . . ?
N1 C7 C6 120.5(3) . . ?
N1 C7 C8 110.8(3) . . ?
C6 C7 C8 128.7(4) . . ?
C7 C8 Cl1 117.5(3) . . ?
C9 C8 Cl1 125.2(3) . . ?
C9 C8 C7 117.3(3) . . ?
Os1 C9 H9 121.3 . . ?
C8 C9 Os1 117.4(3) . . ?
C8 C9 H9 121.3 . . ?
C11 C10 P1 118.6(3) . . ?
C15 C10 P1 121.6(3) . . ?
C15 C10 C11 119.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 119.9(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 P1 116.6(3) . . ?
C21 C16 P1 124.8(3) . . ?
C21 C16 C17 118.6(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.6(4) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 P1 121.7(3) . . ?
C23 C22 C27 118.4(3) . . ?
C27 C22 P1 119.7(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(4) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C29 C28 P2 122.2(3) . . ?
C29 C28 C33 118.8(3) . . ?
C33 C28 P2 119.0(3) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C35 C34 P2 121.7(3) . . ?
C35 C34 C39 119.2(3) . . ?
C39 C34 P2 119.1(3) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(4) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(4) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 P2 120.1(3) . . ?
C45 C40 P2 121.2(3) . . ?
C45 C40 C41 118.7(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(4) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(4) . . ?
C44 C45 H45 119.6 . . ?
C47 C46 P3 119.9(4) . . ?
C47 C46 C51 120.8(4) . . ?
C51 C46 P3 119.1(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(5) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(6) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.6(5) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.3(6) . . ?
C51 C50 H50 120.4 . . ?
C46 C51 H51 120.5 . . ?
C50 C51 C46 118.9(6) . . ?
C50 C51 H51 120.5 . . ?
C53 C52 P3 121.5(3) . . ?
C53 C52 C57 118.8(4) . . ?
C57 C52 P3 119.7(3) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 120.9(5) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(5) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.1(5) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.0(4) . . ?
C57 C56 H56 119.5 . . ?
C52 C57 H57 120.2 . . ?
C56 C57 C52 119.7(4) . . ?
C56 C57 H57 120.2 . . ?
C59 C58 P3 120.6(3) . . ?
C63 C58 P3 119.9(3) . . ?
C63 C58 C59 119.4(4) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.4(4) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(4) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.1(4) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 120.2 . . ?
C62 C63 C58 119.7(4) . . ?
C62 C63 H63 120.2 . . ?
Cl1S C1S H1SC 108.9 . . ?
Cl1S C1S H1SD 108.9 . . ?
Cl1S C1S H1SA 107.4 . . ?
Cl1S C1S H1SB 107.4 . . ?
H1SC C1S H1SD 107.8 . . ?
H1SA C1S H1SB 107.0 . . ?
C2SA C1S Cl1S 119.6(6) . . ?
C2SA C1S H1SA 107.4 . . ?
C2SA C1S H1SB 107.4 . . ?
C2SB C1S Cl1S 113.2(6) . . ?
C2SB C1S H1SC 108.9 . . ?
C2SB C1S H1SD 108.9 . . ?
C1S C2SA Cl2S 111.9(7) . . ?
C1S C2SA H2SA 109.2 . . ?
C1S C2SA H2SB 109.2 . . ?
Cl2S C2SA H2SA 109.2 . . ?
Cl2S C2SA H2SB 109.2 . . ?
H2SA C2SA H2SB 107.9 . . ?
C1S C2SB Cl3S 120.5(7) . . ?
C1S C2SB H2SC 107.2 . . ?
C1S C2SB H2SD 107.2 . . ?
Cl3S C2SB H2SC 107.2 . . ?
Cl3S C2SB H2SD 107.2 . . ?
H2SC C2SB H2SD 106.8 . . ?
F1 B01V F2 102.2(4) . . ?
F1 B01V F3A 101.0(5) . . ?
F1 B01V F4A 113.7(6) . . ?
F3 B01V F1 112.4(5) . . ?
F3 B01V F2 99.5(5) . . ?
F4 B01V F1 111.2(5) . . ?
F4 B01V F2 101.8(5) . . ?
F4 B01V F3 125.5(6) . . ?
F2A B01V F1 116.4(6) . . ?
F2A B01V F3A 108.4(7) . . ?
F2A B01V F4A 114.8(7) . . ?
F4A B01V F3A 99.9(6) . . ?
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 Cl2 2.3619(8) . ?
Os1 P1 2.3931(8) . ?
Os1 P2 2.3830(8) . ?
Os1 N1 2.098(3) . ?
Os1 C1 1.841(4) . ?
Os1 C9 2.102(4) . ?
Cl1 C8 1.754(4) . ?
P1 C10 1.820(4) . ?
P1 C16 1.837(4) . ?
P1 C22 1.818(4) . ?
P2 C28 1.828(3) . ?
P2 C34 1.818(4) . ?
P2 C40 1.831(4) . ?
P3 C2 1.763(4) . ?
P3 C46 1.804(4) . ?
P3 C52 1.800(4) . ?
P3 C58 1.789(4) . ?
N1 C3 1.354(5) . ?
N1 C7 1.359(5) . ?
C1 C2 1.381(5) . ?
C2 C3 1.461(5) . ?
C3 C4 1.405(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(5) . ?
C7 C8 1.445(5) . ?
C8 C9 1.334(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(5) . ?
C10 C15 1.392(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(5) . ?
C16 C21 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(6) . ?
C22 C27 1.399(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 C33 1.406(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(6) . ?
C34 C39 1.397(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.404(5) . ?
C40 C45 1.397(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(7) . ?
C46 C51 1.399(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.364(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.398(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(7) . ?
C52 C57 1.390(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.354(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.401(6) . ?
C58 C63 1.392(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.378(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(6) . ?
C63 H63 0.9500 . ?
Cl1S C1S 1.772(6) . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2SA 1.342(12) . ?
C1S C2SB 1.521(12) . ?
Cl2S C2SA 1.785(10) . ?
C2SA H2SA 0.9900 . ?
C2SA H2SB 0.9900 . ?
Cl3S C2SB 1.779(11) . ?
C2SB H2SC 0.9900 . ?
C2SB H2SD 0.9900 . ?
F1 B01V 1.375(6) . ?
B01V F2 1.496(8) . ?
B01V F3 1.357(7) . ?
B01V F4 1.319(8) . ?
B01V F2A 1.315(9) . ?
B01V F3A 1.478(9) . ?
B01V F4A 1.424(9) . ?
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 160.5(2) . . . . ?
Os1 P1 C10 C15 -26.1(3) . . . . ?
Os1 P1 C16 C17 -63.3(3) . . . . ?
Os1 P1 C16 C21 115.2(3) . . . . ?
Os1 P1 C22 C23 112.2(3) . . . . ?
Os1 P1 C22 C27 -64.3(3) . . . . ?
Os1 P2 C28 C29 12.1(3) . . . . ?
Os1 P2 C28 C33 -169.5(2) . . . . ?
Os1 P2 C34 C35 -99.7(3) . . . . ?
Os1 P2 C34 C39 76.9(3) . . . . ?
Os1 P2 C40 C41 35.3(3) . . . . ?
Os1 P2 C40 C45 -145.7(3) . . . . ?
Os1 N1 C3 C2 0.5(4) . . . . ?
Os1 N1 C3 C4 -178.2(3) . . . . ?
Os1 N1 C7 C6 178.9(3) . . . . ?
Os1 N1 C7 C8 0.0(4) . . . . ?
Os1 C1 C2 P3 -171.9(2) . . . . ?
Os1 C1 C2 C3 -0.1(5) . . . . ?
Cl1 C8 C9 Os1 177.7(2) . . . . ?
Cl2 Os1 C1 C2 179.6(3) . . . . ?
P1 Os1 C1 C2 -92.2(3) . . . . ?
P1 C10 C11 C12 173.1(3) . . . . ?
P1 C10 C15 C14 -173.0(3) . . . . ?
P1 C16 C17 C18 179.6(3) . . . . ?
P1 C16 C21 C20 -177.7(3) . . . . ?
P1 C22 C23 C24 -177.9(3) . . . . ?
P1 C22 C27 C26 179.1(3) . . . . ?
P2 Os1 C1 C2 92.3(3) . . . . ?
P2 C28 C29 C30 178.4(3) . . . . ?
P2 C28 C33 C32 -177.8(3) . . . . ?
P2 C34 C35 C36 179.1(3) . . . . ?
P2 C34 C39 C38 -179.5(3) . . . . ?
P2 C40 C41 C42 179.4(3) . . . . ?
P2 C40 C45 C44 179.7(3) . . . . ?
P3 C2 C3 N1 171.5(3) . . . . ?
P3 C2 C3 C4 -10.0(6) . . . . ?
P3 C46 C47 C48 -173.4(4) . . . . ?
P3 C46 C51 C50 173.6(4) . . . . ?
P3 C52 C53 C54 179.1(6) . . . . ?
P3 C52 C57 C56 -179.0(3) . . . . ?
P3 C58 C59 C60 177.0(3) . . . . ?
P3 C58 C63 C62 -178.0(3) . . . . ?
N1 Os1 C1 C2 0.3(3) . . . . ?
N1 C3 C4 C5 -1.9(6) . . . . ?
N1 C7 C8 Cl1 -178.3(2) . . . . ?
N1 C7 C8 C9 0.8(5) . . . . ?
C1 C2 C3 N1 -0.2(4) . . . . ?
C1 C2 C3 C4 178.2(4) . . . . ?
C2 P3 C46 C47 99.0(3) . . . . ?
C2 P3 C46 C51 -75.3(4) . . . . ?
C2 P3 C52 C53 6.6(5) . . . . ?
C2 P3 C52 C57 -174.7(3) . . . . ?
C2 P3 C58 C59 144.8(3) . . . . ?
C2 P3 C58 C63 -38.8(4) . . . . ?
C2 C3 C4 C5 179.7(4) . . . . ?
C3 N1 C7 C6 -2.2(5) . . . . ?
C3 N1 C7 C8 178.9(3) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 N1 0.6(6) . . . . ?
C5 C6 C7 C8 179.2(4) . . . . ?
C6 C7 C8 Cl1 3.0(5) . . . . ?
C6 C7 C8 C9 -178.0(4) . . . . ?
C7 N1 C3 C2 -178.5(3) . . . . ?
C7 N1 C3 C4 2.8(5) . . . . ?
C7 C8 C9 Os1 -1.2(4) . . . . ?
C9 Os1 C1 C2 2.0(5) . . . . ?
C10 P1 C16 C17 64.1(3) . . . . ?
C10 P1 C16 C21 -117.4(3) . . . . ?
C10 P1 C22 C23 -17.1(3) . . . . ?
C10 P1 C22 C27 166.5(3) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C10 C15 C14 0.3(5) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C10 0.1(6) . . . . ?
C15 C10 C11 C12 -0.4(5) . . . . ?
C16 P1 C10 C11 38.1(3) . . . . ?
C16 P1 C10 C15 -148.5(3) . . . . ?
C16 P1 C22 C23 -123.8(3) . . . . ?
C16 P1 C22 C27 59.7(3) . . . . ?
C16 C17 C18 C19 -1.8(6) . . . . ?
C17 C16 C21 C20 0.8(5) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C19 C20 C21 C16 -1.8(6) . . . . ?
C21 C16 C17 C18 1.0(5) . . . . ?
C22 P1 C10 C11 -72.5(3) . . . . ?
C22 P1 C10 C15 100.9(3) . . . . ?
C22 P1 C16 C17 170.4(3) . . . . ?
C22 P1 C16 C21 -11.1(4) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C23 C22 C27 C26 2.5(5) . . . . ?
C23 C24 C25 C26 2.3(6) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C25 C26 C27 C22 -1.3(6) . . . . ?
C27 C22 C23 C24 -1.3(5) . . . . ?
C28 P2 C34 C35 29.0(3) . . . . ?
C28 P2 C34 C39 -154.5(3) . . . . ?
C28 P2 C40 C41 -94.9(3) . . . . ?
C28 P2 C40 C45 84.0(3) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C28 C33 C32 0.7(5) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C31 C32 C33 C28 -1.2(6) . . . . ?
C33 C28 C29 C30 -0.1(5) . . . . ?
C34 P2 C28 C29 -112.5(3) . . . . ?
C34 P2 C28 C33 66.0(3) . . . . ?
C34 P2 C40 C41 157.8(3) . . . . ?
C34 P2 C40 C45 -23.3(3) . . . . ?
C34 C35 C36 C37 -0.1(7) . . . . ?
C35 C34 C39 C38 -2.9(6) . . . . ?
C35 C36 C37 C38 -2.2(7) . . . . ?
C36 C37 C38 C39 1.9(6) . . . . ?
C37 C38 C39 C34 0.6(6) . . . . ?
C39 C34 C35 C36 2.6(6) . . . . ?
C40 P2 C28 C29 139.4(3) . . . . ?
C40 P2 C28 C33 -42.1(3) . . . . ?
C40 P2 C34 C35 136.8(3) . . . . ?
C40 P2 C34 C39 -46.6(3) . . . . ?
C40 C41 C42 C43 0.9(6) . . . . ?
C41 C40 C45 C44 -1.4(6) . . . . ?
C41 C42 C43 C44 -1.4(6) . . . . ?
C42 C43 C44 C45 0.5(6) . . . . ?
C43 C44 C45 C40 0.9(6) . . . . ?
C45 C40 C41 C42 0.5(5) . . . . ?
C46 P3 C2 C1 119.1(3) . . . . ?
C46 P3 C2 C3 -51.2(4) . . . . ?
C46 P3 C52 C53 126.8(4) . . . . ?
C46 P3 C52 C57 -54.5(4) . . . . ?
C46 P3 C58 C59 24.6(4) . . . . ?
C46 P3 C58 C63 -159.0(3) . . . . ?
C46 C47 C48 C49 -0.1(7) . . . . ?
C47 C46 C51 C50 -0.7(7) . . . . ?
C47 C48 C49 C50 -0.8(8) . . . . ?
C48 C49 C50 C51 1.0(8) . . . . ?
C49 C50 C51 C46 -0.2(7) . . . . ?
C51 C46 C47 C48 0.8(6) . . . . ?
C52 P3 C2 C1 -122.2(3) . . . . ?
C52 P3 C2 C3 67.5(4) . . . . ?
C52 P3 C46 C47 -22.7(4) . . . . ?
C52 P3 C46 C51 163.1(3) . . . . ?
C52 P3 C58 C59 -92.2(3) . . . . ?
C52 P3 C58 C63 84.1(3) . . . . ?
C52 C53 C54 C55 -0.4(11) . . . . ?
C53 C52 C57 C56 -0.2(7) . . . . ?
C53 C54 C55 C56 0.3(10) . . . . ?
C54 C55 C56 C57 -0.1(8) . . . . ?
C55 C56 C57 C52 0.1(7) . . . . ?
C57 C52 C53 C54 0.4(9) . . . . ?
C58 P3 C2 C1 -1.0(4) . . . . ?
C58 P3 C2 C3 -171.3(3) . . . . ?
C58 P3 C46 C47 -140.7(3) . . . . ?
C58 P3 C46 C51 45.0(4) . . . . ?
C58 P3 C52 C53 -115.0(4) . . . . ?
C58 P3 C52 C57 63.7(4) . . . . ?
C58 C59 C60 C61 0.9(7) . . . . ?
C59 C58 C63 C62 -1.6(6) . . . . ?
C59 C60 C61 C62 -1.5(7) . . . . ?
C60 C61 C62 C63 0.5(6) . . . . ?
C61 C62 C63 C58 1.0(6) . . . . ?
C63 C58 C59 C60 0.6(6) . . . . ?
Cl1S C1S C2SA Cl2S 56.5(9) . . . . ?
Cl1S C1S C2SB Cl3S -42.4(11) . . . . ?
