#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:08:39 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 292868 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/15/1571537.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_1571537
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         'C69 H52 Br Cl2 N Os P3 S, C2 H4 Cl2, B F4'
_chemical_formula_sum            'C71 H56 B Br Cl4 F4 N Os P3 S'
_chemical_formula_weight         1546.85
_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             2023-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-17 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.832(5)
_cell_angle_beta                 93.282(5)
_cell_angle_gamma                91.924(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0004(13)
_cell_length_b                   11.4627(15)
_cell_length_c                   27.876(4)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      71.73
_cell_measurement_theta_min      3.94
_cell_volume                     3119.1(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.958
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            61603
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.391
_diffrn_reflns_theta_min         3.246
_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    7.694
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5138
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1502 before and 0.0808 after correction. The Ratio of minimum to maximum transmission is 0.6819. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic brownish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         11830
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0356
_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)+(0.0482P)²+11.0043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11449
_reflns_number_total             11830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01993h2.cif
_cod_data_source_block           11d
_cod_depositor_comments
'Adding full bibliography for 1571535--1571544.cif.'
_cod_database_code               1571537
_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   0.513
_shelx_estimated_absorpt_t_min   0.513
_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
 Cl2S-C2SB \\sim Cl3-C2SA
 with sigma of 0.02
 C1S-C2SB \\sim C1S-C2SA
 with sigma of 0.02
 Cl2S-C1S \\sim Cl3-C1S
 with sigma of 0.04
 Cl2S-C2SB \\sim Cl3-C2SA \\sim Cl1S-C1S
 with sigma of 0.02
 C2SA-C1S \\sim C2SB-C1S
 with sigma of 0.02
 F4-B02E \\sim F2A-B02E
 with sigma of 0.02
 F3-B02E \\sim F4A-B02E
 with sigma of 0.02
 F2-B02E \\sim F3A-B02E
 with sigma of 0.02
 F3-B02E \\sim F4A-B02E \\sim F4-B02E \\sim F2A-B02E \\sim F2-B02E \\sim
F3A-B02E \\sim F1-B02E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1S \\sim Cl2S \\sim Cl3 \\sim C1S \\sim C2SA \\sim C2SB: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002
F1 \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F4 \\sim F4A \\sim B02E: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(Cl3)=Sof(H1Sc)=Sof(H1Sd)=Sof(C2SA)=Sof(H2Sc)=Sof(H2Sd)=1-FVAR(1)
 Sof(Cl2S)=Sof(H1Sa)=Sof(H1Sb)=Sof(C2SB)=Sof(H2Sa)=Sof(H2Sb)=FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(2)
 Sof(F2)=Sof(F3)=Sof(F4)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1Sa,H1Sb), C1S(H1Sc,H1Sd), C2SA(H2Sc,H2Sd), C2SB(H2Sa,H2Sb)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C10(H10), C13(H13), C14(H14), 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)
;
_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 0.60356(2) 0.41472(2) 0.68863(2) 0.00823(6) Uani 1 1 d . . . . .
Br1 Br 0.85675(4) 0.04504(4) 0.44928(2) 0.02911(11) Uani 1 1 d . . . . .
Cl1 Cl 0.18563(8) 0.42411(8) 0.60501(3) 0.01851(18) Uani 1 1 d . . . . .
Cl2 Cl 0.84467(7) 0.39086(7) 0.69193(3) 0.01266(16) Uani 1 1 d . . . . .
S1 S 0.67125(9) 0.17731(8) 0.52612(3) 0.01746(18) Uani 1 1 d . . . . .
P1 P 0.55137(8) 0.21320(8) 0.69752(3) 0.01039(17) Uani 1 1 d . . . . .
P2 P 0.64723(8) 0.60901(8) 0.67150(3) 0.01000(17) Uani 1 1 d . . . . .
P3 P 0.60880(8) 0.54942(8) 0.86101(3) 0.01168(17) Uani 1 1 d . . . . .
N1 N 0.4259(3) 0.4710(3) 0.72485(10) 0.0084(5) Uani 1 1 d . . . . .
C1 C 0.6568(3) 0.4714(3) 0.76364(13) 0.0107(6) Uani 1 1 d . . . . .
H1 H 0.748133 0.470383 0.774950 0.013 Uiso 1 1 calc R . . . .
C2 C 0.5648(4) 0.5097(3) 0.79671(13) 0.0129(7) Uani 1 1 d . . . . .
C3 C 0.4291(3) 0.5055(3) 0.77486(13) 0.0118(7) Uani 1 1 d . . . . .
C4 C 0.3111(4) 0.5311(3) 0.79829(14) 0.0153(7) Uani 1 1 d . . . . .
H4 H 0.313310 0.551200 0.833131 0.018 Uiso 1 1 calc R . . . .
C5 C 0.1904(4) 0.5273(3) 0.77084(14) 0.0170(7) Uani 1 1 d . . . . .
H5 H 0.109733 0.543733 0.786885 0.020 Uiso 1 1 calc R . . . .
C6 C 0.1874(4) 0.5000(3) 0.72067(14) 0.0157(7) Uani 1 1 d . . . . .
H6 H 0.106094 0.501362 0.701453 0.019 Uiso 1 1 calc R . . . .
C7 C 0.3063(3) 0.4701(3) 0.69833(13) 0.0105(6) Uani 1 1 d . . . . .
C8 C 0.3214(3) 0.4314(3) 0.64766(13) 0.0122(7) Uani 1 1 d . . . . .
C9 C 0.4433(3) 0.3951(3) 0.63584(12) 0.0108(6) Uani 1 1 d . . . . .
C10 C 0.5028(4) 0.3420(3) 0.59237(14) 0.0150(7) Uani 1 1 d . . . . .
H10 H 0.463594 0.316770 0.559863 0.018 Uiso 1 1 calc R . . . .
C11 C 0.6305(3) 0.3369(3) 0.60978(12) 0.0115(7) Uani 1 1 d . . . . .
C12 C 0.7323(4) 0.2831(3) 0.57794(14) 0.0147(7) Uani 1 1 d . . . . .
C13 C 0.8693(4) 0.2986(3) 0.57795(14) 0.0170(7) Uani 1 1 d . . . . .
H13 H 0.921481 0.352538 0.603005 0.020 Uiso 1 1 calc R . . . .
C14 C 0.9253(4) 0.2267(4) 0.53723(15) 0.0194(8) Uani 1 1 d . . . . .
H14 H 1.018344 0.226996 0.531953 0.023 Uiso 1 1 calc R . . . .
C15 C 0.8304(4) 0.1574(4) 0.50664(15) 0.0199(8) Uani 1 1 d . . . . .
C16 C 0.6006(3) 0.0927(3) 0.64842(13) 0.0125(7) Uani 1 1 d . . . . .
C17 C 0.7375(4) 0.0915(3) 0.63973(14) 0.0154(7) Uani 1 1 d . . . . .
H17 H 0.796958 0.154067 0.657311 0.018 Uiso 1 1 calc R . . . .
C18 C 0.7868(4) 0.0002(4) 0.60586(15) 0.0191(8) Uani 1 1 d . . . . .
H18 H 0.879982 -0.000492 0.600826 0.023 Uiso 1 1 calc R . . . .
C19 C 0.7002(4) -0.0909(3) 0.57911(15) 0.0195(8) Uani 1 1 d . . . . .
H19 H 0.733455 -0.152813 0.555310 0.023 Uiso 1 1 calc R . . . .
C20 C 0.5642(4) -0.0903(4) 0.58762(15) 0.0203(8) Uani 1 1 d . . . . .
H20 H 0.504992 -0.152305 0.569466 0.024 Uiso 1 1 calc R . . . .
C21 C 0.5141(4) -0.0005(3) 0.62219(15) 0.0185(8) Uani 1 1 d . . . . .
H21 H 0.421498 -0.002082 0.628107 0.022 Uiso 1 1 calc R . . . .
C22 C 0.6265(3) 0.1610(3) 0.75018(13) 0.0130(7) Uani 1 1 d . . . . .
C23 C 0.5672(4) 0.0615(3) 0.76449(15) 0.0189(8) Uani 1 1 d . . . . .
H23 H 0.486391 0.024450 0.747786 0.023 Uiso 1 1 calc R . . . .
C24 C 0.6263(4) 0.0174(4) 0.80290(16) 0.0232(8) Uani 1 1 d . . . . .
H24 H 0.584140 -0.048294 0.812952 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7462(4) 0.0681(4) 0.82686(15) 0.0240(9) Uani 1 1 d . . . . .
H25 H 0.785172 0.038215 0.853536 0.029 Uiso 1 1 calc R . . . .
C26 C 0.8090(4) 0.1631(4) 0.81155(14) 0.0191(8) Uani 1 1 d . . . . .
H26 H 0.893041 0.195879 0.826887 0.023 Uiso 1 1 calc R . . . .
C27 C 0.7491(4) 0.2101(3) 0.77389(13) 0.0149(7) Uani 1 1 d . . . . .
H27 H 0.791691 0.276050 0.764134 0.018 Uiso 1 1 calc R . . . .
C28 C 0.3706(3) 0.1917(3) 0.70270(14) 0.0140(7) Uani 1 1 d . . . . .
C29 C 0.3184(4) 0.2055(3) 0.74876(15) 0.0179(8) Uani 1 1 d . . . . .
H29 H 0.377731 0.219338 0.777405 0.021 Uiso 1 1 calc R . . . .
C30 C 0.1815(4) 0.1992(4) 0.75332(15) 0.0212(8) Uani 1 1 d . . . . .
H30 H 0.148097 0.206899 0.784990 0.025 Uiso 1 1 calc R . . . .
C31 C 0.0925(4) 0.1818(4) 0.71232(17) 0.0215(8) Uani 1 1 d . . . . .
H31 H -0.001437 0.177765 0.715686 0.026 Uiso 1 1 calc R . . . .
C32 C 0.1425(4) 0.1703(3) 0.66610(15) 0.0192(8) Uani 1 1 d . . . . .
H32 H 0.082359 0.159602 0.637750 0.023 Uiso 1 1 calc R . . . .
C33 C 0.2804(4) 0.1744(3) 0.66114(15) 0.0160(7) Uani 1 1 d . . . . .
H33 H 0.313616 0.165409 0.629395 0.019 Uiso 1 1 calc R . . . .
C34 C 0.7193(4) 0.6045(3) 0.61194(13) 0.0134(7) Uani 1 1 d . . . . .
C35 C 0.8579(4) 0.6257(3) 0.61192(14) 0.0157(7) Uani 1 1 d . . . . .
H35 H 0.909643 0.647468 0.642323 0.019 Uiso 1 1 calc R . . . .
C36 C 0.9212(4) 0.6154(4) 0.56830(15) 0.0198(8) Uani 1 1 d . . . . .
H36 H 1.015162 0.631782 0.569005 0.024 Uiso 1 1 calc R . . . .
C37 C 0.8470(4) 0.5813(4) 0.52366(14) 0.0214(8) Uani 1 1 d . . . . .
H37 H 0.890087 0.573402 0.493723 0.026 Uiso 1 1 calc R . . . .
C38 C 0.7094(4) 0.5587(4) 0.52299(14) 0.0216(8) Uani 1 1 d . . . . .
H38 H 0.658467 0.535422 0.492480 0.026 Uiso 1 1 calc R . . . .
C39 C 0.6461(4) 0.5698(3) 0.56651(14) 0.0165(7) Uani 1 1 d . . . . .
H39 H 0.552021 0.553802 0.565562 0.020 Uiso 1 1 calc R . . . .
C40 C 0.4942(4) 0.6934(3) 0.67533(14) 0.0151(7) Uani 1 1 d . . . . .
C41 C 0.4041(4) 0.7004(4) 0.63615(16) 0.0225(8) Uani 1 1 d . . . . .
H41 H 0.423513 0.664079 0.603654 0.027 Uiso 1 1 calc R . . . .
C42 C 0.2852(4) 0.7606(4) 0.64420(19) 0.0293(10) Uani 1 1 d . . . . .
H42 H 0.225305 0.765828 0.617088 0.035 Uiso 1 1 calc R . . . .
C43 C 0.2544(4) 0.8123(4) 0.6912(2) 0.0303(10) Uani 1 1 d . . . . .
H43 H 0.174073 0.853610 0.696431 0.036 Uiso 1 1 calc R . . . .
C44 C 0.3412(4) 0.8035(4) 0.73050(18) 0.0268(9) Uani 1 1 d . . . . .
H44 H 0.319125 0.837178 0.762970 0.032 Uiso 1 1 calc R . . . .
C45 C 0.4605(4) 0.7459(3) 0.72300(15) 0.0186(8) Uani 1 1 d . . . . .
H45 H 0.520060 0.741864 0.750363 0.022 Uiso 1 1 calc R . . . .
C46 C 0.7658(3) 0.7191(3) 0.71048(13) 0.0117(7) Uani 1 1 d . . . . .
C47 C 0.8587(4) 0.6911(3) 0.74491(14) 0.0153(7) Uani 1 1 d . . . . .
H47 H 0.857333 0.613145 0.751675 0.018 Uiso 1 1 calc R . . . .
C48 C 0.9548(4) 0.7787(3) 0.76978(14) 0.0169(7) Uani 1 1 d . . . . .
H48 H 1.016954 0.760223 0.793920 0.020 Uiso 1 1 calc R . . . .
C49 C 0.9591(4) 0.8910(3) 0.75920(14) 0.0174(7) Uani 1 1 d . . . . .
H49 H 1.024419 0.949753 0.775778 0.021 Uiso 1 1 calc R . . . .
C50 C 0.8672(4) 0.9178(3) 0.72415(15) 0.0186(8) Uani 1 1 d . . . . .
H50 H 0.870964 0.994878 0.716518 0.022 Uiso 1 1 calc R . . . .
C51 C 0.7704(4) 0.8335(3) 0.70026(14) 0.0162(7) Uani 1 1 d . . . . .
H51 H 0.706912 0.853386 0.676884 0.019 Uiso 1 1 calc R . . . .
C52 C 0.5781(4) 0.7014(3) 0.88844(13) 0.0148(7) Uani 1 1 d . . . . .
C53 C 0.4898(4) 0.7698(4) 0.86743(14) 0.0177(7) Uani 1 1 d . . . . .
H53 H 0.444478 0.737498 0.836412 0.021 Uiso 1 1 calc R . . . .
C54 C 0.4669(4) 0.8854(4) 0.89136(15) 0.0213(8) Uani 1 1 d . . . . .
H54 H 0.405301 0.931673 0.877006 0.026 Uiso 1 1 calc R . . . .
C55 C 0.5347(4) 0.9331(4) 0.93648(16) 0.0247(9) Uani 1 1 d . . . . .
H55 H 0.519868 1.012494 0.952631 0.030 Uiso 1 1 calc R . . . .
C56 C 0.6238(4) 0.8660(4) 0.95818(15) 0.0236(8) Uani 1 1 d . . . . .
H56 H 0.669476 0.899161 0.989038 0.028 Uiso 1 1 calc R . . . .
C57 C 0.6458(4) 0.7496(4) 0.93441(14) 0.0191(8) Uani 1 1 d . . . . .
H57 H 0.706222 0.702879 0.949089 0.023 Uiso 1 1 calc R . . . .
C58 C 0.5117(3) 0.4532(3) 0.89090(13) 0.0142(7) Uani 1 1 d . . . . .
C59 C 0.4991(4) 0.3310(4) 0.86990(14) 0.0185(8) Uani 1 1 d . . . . .
H59 H 0.547219 0.299217 0.842124 0.022 Uiso 1 1 calc R . . . .
C60 C 0.4158(4) 0.2563(4) 0.88984(15) 0.0223(8) Uani 1 1 d . . . . .
H60 H 0.407152 0.173393 0.875698 0.027 Uiso 1 1 calc R . . . .
C61 C 0.3453(4) 0.3029(4) 0.93047(15) 0.0223(8) Uani 1 1 d . . . . .
H61 H 0.287226 0.251946 0.943639 0.027 Uiso 1 1 calc R . . . .
C62 C 0.3596(4) 0.4236(4) 0.95186(15) 0.0222(8) Uani 1 1 d . . . . .
H62 H 0.312887 0.454563 0.980096 0.027 Uiso 1 1 calc R . . . .
C63 C 0.4419(4) 0.4992(4) 0.93215(14) 0.0182(8) Uani 1 1 d . . . . .
H63 H 0.450773 0.581912 0.946641 0.022 Uiso 1 1 calc R . . . .
C64 C 0.7861(3) 0.5336(4) 0.87142(13) 0.0148(7) Uani 1 1 d . . . . .
C65 C 0.8357(4) 0.4324(4) 0.88515(14) 0.0185(8) Uani 1 1 d . . . . .
H65 H 0.775793 0.370449 0.890050 0.022 Uiso 1 1 calc R . . . .
C66 C 0.9734(4) 0.4227(4) 0.89164(16) 0.0249(9) Uani 1 1 d . . . . .
H66 H 1.008183 0.352629 0.899831 0.030 Uiso 1 1 calc R . . . .
C67 C 1.0601(4) 0.5156(5) 0.88613(15) 0.0266(9) Uani 1 1 d . . . . .
H67 H 1.154106 0.508963 0.891026 0.032 Uiso 1 1 calc R . . . .
C68 C 1.0112(4) 0.6177(4) 0.87360(14) 0.0221(8) Uani 1 1 d . . . . .
H68 H 1.071558 0.681108 0.870478 0.026 Uiso 1 1 calc R . . . .
C69 C 0.8740(4) 0.6275(4) 0.86559(13) 0.0174(7) Uani 1 1 d . . . . .
H69 H 0.839919 0.696622 0.856309 0.021 Uiso 1 1 calc R . . . .
Cl1S Cl 1.03367(12) 0.32163(12) 1.00050(4) 0.0373(3) Uani 1 1 d D U . . .
Cl2S Cl 0.69843(19) 0.24827(17) 0.97388(11) 0.0342(4) Uani 0.761(7) 1 d D U P A
1
Cl3 Cl 0.7145(7) 0.2443(7) 0.9929(3) 0.0387(8) Uani 0.239(7) 1 d D U P A 2
C1S C 0.9532(5) 0.1809(5) 1.0030(2) 0.0392(6) Uani 1 1 d D U . . .
H1SA H 0.953408 0.126539 0.970402 0.047 Uiso 0.761(7) 1 calc R . P A 1
H1SB H 1.003868 0.144153 1.027129 0.047 Uiso 0.761(7) 1 calc R . P A 1
H1SC H 1.019340 0.117988 0.997293 0.047 Uiso 0.239(7) 1 calc R . P A 2
H1SD H 0.920827 0.184813 1.036135 0.047 Uiso 0.239(7) 1 calc R . P A 2
C2SA C 0.8397(15) 0.1487(18) 0.9663(6) 0.0383(6) Uani 0.239(7) 1 d D U P A 2
H2SC H 0.810712 0.063582 0.962106 0.046 Uiso 0.239(7) 1 calc R . P A 2
H2SD H 0.862214 0.165041 0.934088 0.046 Uiso 0.239(7) 1 calc R . P A 2
C2SB C 0.8034(7) 0.1970(7) 1.0180(2) 0.0387(6) Uani 0.761(7) 1 d D U P A 1
H2SA H 0.803723 0.254632 1.049824 0.046 Uiso 0.761(7) 1 calc R . P A 1
H2SB H 0.765525 0.119623 1.022815 0.046 Uiso 0.761(7) 1 calc R . P A 1
F1 F 1.2031(3) 1.0345(3) 0.93076(10) 0.0368(6) Uani 1 1 d D U . . .
F2 F 1.1733(6) 0.9208(7) 0.8530(2) 0.0466(8) Uani 0.513(6) 1 d D U P B 1
F2A F 1.1985(6) 0.9910(7) 0.8473(2) 0.0442(8) Uani 0.487(6) 1 d D U P B 2
F3 F 0.9922(7) 0.9523(7) 0.8996(3) 0.0430(9) Uani 0.513(6) 1 d D U P B 1
F3A F 1.0319(8) 0.9157(7) 0.8889(3) 0.0459(9) Uani 0.487(6) 1 d D U P B 2
F4 F 1.0838(8) 1.1023(7) 0.8703(3) 0.0439(9) Uani 0.513(6) 1 d D U P B 1
F4A F 1.0508(8) 1.1127(7) 0.8861(3) 0.0436(10) Uani 0.487(6) 1 d D U P B 2
B02E B 1.1176(5) 1.0060(5) 0.8884(2) 0.0417(6) Uani 1 1 d D U . . .
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'
Br Br -0.6763 1.2805 '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'
S S 0.3331 0.5567 '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
P1 Os1 Cl2 93.86(3) . . ?
P2 Os1 Cl2 87.86(3) . . ?
P2 Os1 P1 174.36(3) . . ?
N1 Os1 Cl2 149.93(8) . . ?
N1 Os1 P1 89.31(8) . . ?
N1 Os1 P2 91.89(8) . . ?
N1 Os1 C11 130.25(12) . . ?
C1 Os1 Cl2 77.92(10) . . ?
C1 Os1 P1 92.22(10) . . ?
C1 Os1 P2 93.39(9) . . ?
C1 Os1 N1 72.07(12) . . ?
C1 Os1 C11 157.58(13) . . ?
C9 Os1 Cl2 138.44(10) . . ?
C9 Os1 P1 88.23(10) . . ?
C9 Os1 P2 86.93(10) . . ?
C9 Os1 N1 71.48(12) . . ?
C9 Os1 C1 143.55(14) . . ?
C9 Os1 C11 58.85(13) . . ?
C11 Os1 Cl2 79.81(9) . . ?
C11 Os1 P1 86.65(9) . . ?
C11 Os1 P2 88.36(9) . . ?
C15 S1 C12 91.13(18) . . ?
C16 P1 Os1 116.52(12) . . ?
C22 P1 Os1 119.29(12) . . ?
C22 P1 C16 98.61(16) . . ?
C22 P1 C28 103.66(16) . . ?
C28 P1 Os1 110.00(12) . . ?
C28 P1 C16 107.30(17) . . ?
C34 P2 Os1 113.39(12) . . ?
C40 P2 Os1 110.42(11) . . ?
C40 P2 C34 110.37(17) . . ?
C40 P2 C46 100.40(17) . . ?
C46 P2 Os1 121.94(12) . . ?
C46 P2 C34 99.11(16) . . ?
C2 P3 C52 114.14(18) . . ?
C2 P3 C58 108.16(17) . . ?
C2 P3 C64 108.96(17) . . ?
C52 P3 C58 108.13(17) . . ?
C52 P3 C64 105.99(18) . . ?
C64 P3 C58 111.51(17) . . ?
C3 N1 Os1 120.8(2) . . ?
C3 N1 C7 118.7(3) . . ?
C7 N1 Os1 120.5(2) . . ?
Os1 C1 H1 119.0 . . ?
C2 C1 Os1 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 P3 121.9(3) . . ?
C1 C2 C3 113.6(3) . . ?
C3 C2 P3 124.4(3) . . ?
N1 C3 C2 111.3(3) . . ?
N1 C3 C4 120.3(3) . . ?
C4 C3 C2 128.4(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.5(3) . . ?
C7 C6 H6 120.7 . . ?
N1 C7 C6 122.2(3) . . ?
N1 C7 C8 111.0(3) . . ?
C6 C7 C8 126.8(3) . . ?
C7 C8 Cl1 120.9(3) . . ?
C9 C8 Cl1 123.7(3) . . ?
C9 C8 C7 115.3(3) . . ?
C8 C9 Os1 121.4(3) . . ?
C8 C9 C10 136.1(3) . . ?
C10 C9 Os1 102.5(2) . . ?
C9 C10 H10 129.7 . . ?
C11 C10 C9 100.7(3) . . ?
C11 C10 H10 129.7 . . ?
C10 C11 Os1 98.0(2) . . ?
C10 C11 C12 121.3(3) . . ?
C12 C11 Os1 140.5(3) . . ?
C11 C12 S1 115.2(3) . . ?
C13 C12 S1 110.1(3) . . ?
C13 C12 C11 134.6(4) . . ?
C12 C13 H13 123.1 . . ?
C12 C13 C14 113.8(4) . . ?
C14 C13 H13 123.1 . . ?
C13 C14 H14 124.0 . . ?
C15 C14 C13 111.9(3) . . ?
C15 C14 H14 124.0 . . ?
S1 C15 Br1 119.6(2) . . ?
C14 C15 Br1 127.4(3) . . ?
C14 C15 S1 113.0(3) . . ?
C17 C16 P1 116.1(3) . . ?
C17 C16 C21 118.9(3) . . ?
C21 C16 P1 124.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C23 C22 P1 119.4(3) . . ?
C27 C22 P1 121.7(3) . . ?
C27 C22 C23 118.6(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.5(4) . . ?
C26 C27 H27 119.7 . . ?
C29 C28 P1 120.3(3) . . ?
C29 C28 C33 118.2(3) . . ?
C33 C28 P1 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(4) . . ?
C32 C33 H33 119.8 . . ?
C35 C34 P2 117.7(3) . . ?
C35 C34 C39 118.1(3) . . ?
C39 C34 P2 123.9(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.7(4) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 P2 125.9(3) . . ?
C41 C40 C45 118.1(4) . . ?
C45 C40 P2 115.8(3) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.5(4) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.7(4) . . ?
C44 C45 H45 119.7 . . ?
C47 C46 P2 123.7(3) . . ?
C47 C46 C51 119.5(3) . . ?
C51 C46 P2 116.4(3) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(3) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.7(4) . . ?
C51 C50 H50 119.6 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.1(3) . . ?
C50 C51 H51 120.0 . . ?
C53 C52 P3 123.3(3) . . ?
C53 C52 C57 119.8(4) . . ?
C57 C52 P3 117.0(3) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.7(4) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(4) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(4) . . ?
C57 C56 H56 120.2 . . ?
C52 C57 H57 120.1 . . ?
C56 C57 C52 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C59 C58 P3 118.6(3) . . ?
C63 C58 P3 121.4(3) . . ?
C63 C58 C59 119.9(3) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(4) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.3(4) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 120.1 . . ?
C62 C63 C58 119.7(4) . . ?
C62 C63 H63 120.1 . . ?
C65 C64 P3 121.5(3) . . ?
C65 C64 C69 120.6(3) . . ?
C69 C64 P3 117.9(3) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.5(4) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.9(4) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.8(4) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.1(4) . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 120.5 . . ?
C68 C69 C64 119.1(4) . . ?
C68 C69 H69 120.5 . . ?
Cl1S C1S H1SA 109.4 . . ?
Cl1S C1S H1SB 109.4 . . ?
Cl1S C1S H1SC 109.2 . . ?
Cl1S C1S H1SD 109.2 . . ?
H1SA C1S H1SB 108.0 . . ?
H1SC C1S H1SD 107.9 . . ?
C2SA C1S Cl1S 112.1(10) . . ?
C2SA C1S H1SC 109.2 . . ?
C2SA C1S H1SD 109.2 . . ?
C2SB C1S Cl1S 111.0(4) . . ?
C2SB C1S H1SA 109.4 . . ?
C2SB C1S H1SB 109.4 . . ?
Cl3 C2SA H2SC 111.4 . . ?
Cl3 C2SA H2SD 111.4 . . ?
C1S C2SA Cl3 102.0(9) . . ?
C1S C2SA H2SC 111.4 . . ?
C1S C2SA H2SD 111.4 . . ?
H2SC C2SA H2SD 109.2 . . ?
Cl2S C2SB H2SA 108.9 . . ?
Cl2S C2SB H2SB 108.9 . . ?
C1S C2SB Cl2S 113.3(4) . . ?
C1S C2SB H2SA 108.9 . . ?
C1S C2SB H2SB 108.9 . . ?
H2SA C2SB H2SB 107.7 . . ?
F1 B02E F2 110.3(5) . . ?
F1 B02E F2A 107.7(5) . . ?
F1 B02E F3 109.5(5) . . ?
F1 B02E F4A 105.2(5) . . ?
F2 B02E F3 106.5(6) . . ?
F3A B02E F1 112.6(5) . . ?
F3A B02E F2A 115.3(6) . . ?
F3A B02E F4A 111.8(6) . . ?
F4 B02E F1 113.2(5) . . ?
F4 B02E F2 111.1(6) . . ?
F4 B02E F3 105.9(6) . . ?
F4A B02E F2A 103.4(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 2.4345(8) . ?
Os1 P1 2.4162(9) . ?
Os1 P2 2.4029(9) . ?
Os1 N1 2.147(3) . ?
Os1 C1 2.090(3) . ?
Os1 C9 2.087(3) . ?
Os1 C11 2.231(3) . ?
Br1 C15 1.874(4) . ?
Cl1 C8 1.741(3) . ?
S1 C12 1.750(4) . ?
S1 C15 1.719(4) . ?
P1 C16 1.836(4) . ?
P1 C22 1.828(4) . ?
P1 C28 1.834(4) . ?
P2 C34 1.839(4) . ?
P2 C40 1.835(4) . ?
P2 C46 1.835(4) . ?
P3 C2 1.782(4) . ?
P3 C52 1.797(4) . ?
P3 C58 1.803(4) . ?
P3 C64 1.801(4) . ?
N1 C3 1.367(5) . ?
N1 C7 1.368(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.359(5) . ?
C2 C3 1.451(5) . ?
C3 C4 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(5) . ?
C7 C8 1.409(5) . ?
C8 C9 1.338(5) . ?
C9 C10 1.414(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.347(5) . ?
C11 C12 1.459(5) . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.415(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.356(6) . ?
C16 C17 1.404(5) . ?
C16 C21 1.404(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(5) . ?
C22 C27 1.402(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(5) . ?
C28 C33 1.403(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(5) . ?
C34 C39 1.402(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(6) . ?
C40 C45 1.406(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(5) . ?
C46 C51 1.398(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.410(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(6) . ?
C52 C57 1.411(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.402(5) . ?
C58 C63 1.398(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.390(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(6) . ?
C64 C69 1.408(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.389(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.390(5) . ?
C69 H69 0.9500 . ?
Cl1S C1S 1.795(6) . ?
Cl2S C2SB 1.776(7) . ?
Cl3 C2SA 1.785(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S C2SA 1.467(16) . ?
C1S C2SB 1.585(8) . ?
C2SA H2SC 0.9900 . ?
C2SA H2SD 0.9900 . ?
C2SB H2SA 0.9900 . ?
C2SB H2SB 0.9900 . ?
F1 B02E 1.392(6) . ?
F2 B02E 1.394(8) . ?
F2A B02E 1.426(8) . ?
F3 B02E 1.457(8) . ?
F3A B02E 1.325(8) . ?
F4 B02E 1.350(8) . ?
F4A B02E 1.424(8) . ?
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 C16 C17 58.1(3) . . . . ?
Os1 P1 C16 C21 -126.6(3) . . . . ?
Os1 P1 C22 C23 160.0(2) . . . . ?
Os1 P1 C22 C27 -26.3(3) . . . . ?
Os1 P1 C28 C29 -95.3(3) . . . . ?
Os1 P1 C28 C33 77.5(3) . . . . ?
Os1 P2 C34 C35 -100.1(3) . . . . ?
Os1 P2 C34 C39 73.4(3) . . . . ?
Os1 P2 C40 C41 -94.5(3) . . . . ?
Os1 P2 C40 C45 79.3(3) . . . . ?
Os1 P2 C46 C47 14.8(4) . . . . ?
Os1 P2 C46 C51 -172.4(2) . . . . ?
Os1 N1 C3 C2 5.9(4) . . . . ?
Os1 N1 C3 C4 -174.0(3) . . . . ?
Os1 N1 C7 C6 176.6(3) . . . . ?
Os1 N1 C7 C8 -1.1(4) . . . . ?
Os1 C1 C2 P3 176.17(18) . . . . ?
Os1 C1 C2 C3 0.7(4) . . . . ?
Os1 C9 C10 C11 -1.4(3) . . . . ?
Os1 C11 C12 S1 149.6(3) . . . . ?
Os1 C11 C12 C13 -33.0(7) . . . . ?
Cl1 C8 C9 Os1 176.87(18) . . . . ?
Cl1 C8 C9 C10 -2.0(6) . . . . ?
S1 C12 C13 C14 -0.2(4) . . . . ?
P1 C16 C17 C18 175.6(3) . . . . ?
P1 C16 C21 C20 -176.5(3) . . . . ?
P1 C22 C23 C24 177.1(3) . . . . ?
P1 C22 C27 C26 -175.3(3) . . . . ?
P1 C28 C29 C30 174.6(3) . . . . ?
P1 C28 C33 C32 -173.4(3) . . . . ?
P2 C34 C35 C36 175.3(3) . . . . ?
P2 C34 C39 C38 -174.4(3) . . . . ?
P2 C40 C41 C42 175.1(3) . . . . ?
P2 C40 C45 C44 -174.7(3) . . . . ?
P2 C46 C47 C48 173.7(3) . . . . ?
P2 C46 C51 C50 -172.7(3) . . . . ?
P3 C2 C3 N1 -179.4(3) . . . . ?
P3 C2 C3 C4 0.5(6) . . . . ?
P3 C52 C53 C54 177.7(3) . . . . ?
P3 C52 C57 C56 -178.4(3) . . . . ?
P3 C58 C59 C60 -174.7(3) . . . . ?
P3 C58 C63 C62 174.9(3) . . . . ?
P3 C64 C65 C66 178.4(3) . . . . ?
P3 C64 C69 C68 179.7(3) . . . . ?
N1 C3 C4 C5 -3.1(5) . . . . ?
N1 C7 C8 Cl1 -178.9(2) . . . . ?
N1 C7 C8 C9 4.9(4) . . . . ?
C1 C2 C3 N1 -4.1(4) . . . . ?
C1 C2 C3 C4 175.8(4) . . . . ?
C2 P3 C52 C53 20.7(4) . . . . ?
C2 P3 C52 C57 -161.3(3) . . . . ?
C2 P3 C58 C59 44.1(3) . . . . ?
C2 P3 C58 C63 -131.3(3) . . . . ?
C2 P3 C64 C65 -98.5(3) . . . . ?
C2 P3 C64 C69 82.0(3) . . . . ?
C2 C3 C4 C5 177.0(4) . . . . ?
C3 N1 C7 C6 -1.8(5) . . . . ?
C3 N1 C7 C8 -179.5(3) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C4 C5 C6 C7 3.4(6) . . . . ?
C5 C6 C7 N1 -2.1(5) . . . . ?
C5 C6 C7 C8 175.2(4) . . . . ?
C6 C7 C8 Cl1 3.6(5) . . . . ?
C6 C7 C8 C9 -172.6(4) . . . . ?
C7 N1 C3 C2 -175.7(3) . . . . ?
C7 N1 C3 C4 4.4(5) . . . . ?
C7 C8 C9 Os1 -7.0(4) . . . . ?
C7 C8 C9 C10 174.1(4) . . . . ?
C8 C9 C10 C11 177.6(4) . . . . ?
C9 C10 C11 Os1 1.3(3) . . . . ?
C9 C10 C11 C12 177.6(3) . . . . ?
C10 C11 C12 S1 -24.6(5) . . . . ?
C10 C11 C12 C13 152.8(4) . . . . ?
C11 C12 C13 C14 -177.7(4) . . . . ?
C12 S1 C15 Br1 178.1(2) . . . . ?
C12 S1 C15 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 Br1 -178.0(3) . . . . ?
C13 C14 C15 S1 0.1(5) . . . . ?
C15 S1 C12 C11 178.3(3) . . . . ?
C15 S1 C12 C13 0.2(3) . . . . ?
C16 P1 C22 C23 -73.0(3) . . . . ?
C16 P1 C22 C27 100.8(3) . . . . ?
C16 P1 C28 C29 137.0(3) . . . . ?
C16 P1 C28 C33 -50.2(3) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C17 C16 C21 C20 -1.4(6) . . . . ?
C17 C18 C19 C20 -1.4(6) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C16 1.3(6) . . . . ?
C21 C16 C17 C18 0.1(6) . . . . ?
C22 P1 C16 C17 -70.8(3) . . . . ?
C22 P1 C16 C21 104.4(3) . . . . ?
C22 P1 C28 C29 33.3(3) . . . . ?
C22 P1 C28 C33 -153.9(3) . . . . ?
C22 C23 C24 C25 -1.8(6) . . . . ?
C23 C22 C27 C26 -1.5(5) . . . . ?
C23 C24 C25 C26 -1.1(6) . . . . ?
C24 C25 C26 C27 2.7(6) . . . . ?
C25 C26 C27 C22 -1.4(6) . . . . ?
C27 C22 C23 C24 3.1(6) . . . . ?
C28 P1 C16 C17 -178.1(3) . . . . ?
C28 P1 C16 C21 -2.9(4) . . . . ?
C28 P1 C22 C23 37.3(3) . . . . ?
C28 P1 C22 C27 -149.0(3) . . . . ?
C28 C29 C30 C31 -1.5(6) . . . . ?
C29 C28 C33 C32 -0.5(5) . . . . ?
C29 C30 C31 C32 0.2(6) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C31 C32 C33 C28 -0.8(6) . . . . ?
C33 C28 C29 C30 1.6(6) . . . . ?
C34 P2 C40 C41 31.7(4) . . . . ?
C34 P2 C40 C45 -154.5(3) . . . . ?
C34 P2 C46 C47 -110.2(3) . . . . ?
C34 P2 C46 C51 62.6(3) . . . . ?
C34 C35 C36 C37 -1.3(6) . . . . ?
C35 C34 C39 C38 -0.9(6) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C36 C37 C38 C39 -0.1(6) . . . . ?
C37 C38 C39 C34 0.3(6) . . . . ?
C39 C34 C35 C36 1.5(6) . . . . ?
C40 P2 C34 C35 135.4(3) . . . . ?
C40 P2 C34 C39 -51.1(4) . . . . ?
C40 P2 C46 C47 137.0(3) . . . . ?
C40 P2 C46 C51 -50.3(3) . . . . ?
C40 C41 C42 C43 -1.0(6) . . . . ?
C41 C40 C45 C44 -0.4(6) . . . . ?
C41 C42 C43 C44 -0.6(7) . . . . ?
C42 C43 C44 C45 1.7(6) . . . . ?
C43 C44 C45 C40 -1.2(6) . . . . ?
C45 C40 C41 C42 1.5(6) . . . . ?
C46 P2 C34 C35 30.7(3) . . . . ?
C46 P2 C34 C39 -155.9(3) . . . . ?
C46 P2 C40 C41 135.6(3) . . . . ?
C46 P2 C40 C45 -50.7(3) . . . . ?
C46 C47 C48 C49 -1.6(6) . . . . ?
C47 C46 C51 C50 0.3(5) . . . . ?
C47 C48 C49 C50 0.5(6) . . . . ?
C48 C49 C50 C51 0.9(6) . . . . ?
C49 C50 C51 C46 -1.4(6) . . . . ?
C51 C46 C47 C48 1.1(5) . . . . ?
C52 P3 C2 C1 119.8(3) . . . . ?
C52 P3 C2 C3 -65.3(3) . . . . ?
C52 P3 C58 C59 168.2(3) . . . . ?
C52 P3 C58 C63 -7.2(4) . . . . ?
C52 P3 C64 C65 138.3(3) . . . . ?
C52 P3 C64 C69 -41.3(3) . . . . ?
C52 C53 C54 C55 0.8(6) . . . . ?
C53 C52 C57 C56 -0.3(6) . . . . ?
C53 C54 C55 C56 -0.8(6) . . . . ?
C54 C55 C56 C57 0.2(6) . . . . ?
C55 C56 C57 C52 0.4(6) . . . . ?
C57 C52 C53 C54 -0.3(6) . . . . ?
C58 P3 C2 C1 -119.8(3) . . . . ?
C58 P3 C2 C3 55.1(3) . . . . ?
C58 P3 C52 C53 -99.7(3) . . . . ?
C58 P3 C52 C57 78.3(3) . . . . ?
C58 P3 C64 C65 20.9(4) . . . . ?
C58 P3 C64 C69 -158.7(3) . . . . ?
C58 C59 C60 C61 0.1(6) . . . . ?
C59 C58 C63 C62 -0.5(6) . . . . ?
C59 C60 C61 C62 -1.2(6) . . . . ?
C60 C61 C62 C63 1.5(6) . . . . ?
C61 C62 C63 C58 -0.7(6) . . . . ?
C63 C58 C59 C60 0.8(6) . . . . ?
C64 P3 C2 C1 1.6(4) . . . . ?
C64 P3 C2 C3 176.5(3) . . . . ?
C64 P3 C52 C53 140.6(3) . . . . ?
C64 P3 C52 C57 -41.4(3) . . . . ?
C64 P3 C58 C59 -75.7(3) . . . . ?
C64 P3 C58 C63 108.9(3) . . . . ?
C64 C65 C66 C67 2.3(6) . . . . ?
C65 C64 C69 C68 0.2(6) . . . . ?
C65 C66 C67 C68 -0.8(6) . . . . ?
C66 C67 C68 C69 -1.0(6) . . . . ?
C67 C68 C69 C64 1.3(6) . . . . ?
C69 C64 C65 C66 -2.0(6) . . . . ?
Cl1S C1S C2SA Cl3 -75.5(11) . . . . ?
Cl1S C1S C2SB Cl2S 65.1(5) . . . . ?
