#------------------------------------------------------------------------------
#$Date: 2023-08-23 00:57:46 +0300 (Wed, 23 Aug 2023) $
#$Revision: 285832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132037.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_7132037
loop_
_publ_author_name
'Fu, Bingjie'
'Bai, Wei'
'Zhao, Yue'
'Yang, Li'
'Jiang, Wen-Feng'
_publ_section_title
;
 Fused Metallacyclopropenes from Alkynylphenols
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03084A
_journal_year                    2023
_chemical_formula_moiety         'C44 H36 Cl2 O Os P2'
_chemical_formula_sum            'C44 H36 Cl2 O Os P2'
_chemical_formula_weight         903.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-28 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.57540(10)
_cell_length_b                   16.40830(10)
_cell_length_c                   11.88330(10)
_cell_measurement_reflns_used    22244
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      76.4400
_cell_measurement_theta_min      4.6090
_cell_volume                     1851.50(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.627
_diffrn_reflns_theta_min         3.751
_exptl_absorpt_coefficient_mu    8.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.9216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.034(7)
_refine_ls_extinction_coef       0.00057(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0181
_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)+(0.0195P)²+1.5003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0457
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                7364
_reflns_number_total             7399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03084a2.cif
_cod_data_source_block           exp_1586_auto_pl
_cod_database_code               7132037
_shelx_shelxl_version_number     2018/3
_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   0.664
_shelx_estimated_absorpt_t_min   0.664
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.034(7)
 -0.034(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C83(H83), C85(H85),
  C86(H86), C87(H87), C88(H88)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.30767(2) 0.02534(2) 0.15188(2) 0.00911(6) Uani 1 1 d . . . . .
Cl1 Cl 0.06654(10) 0.00089(6) 0.18407(9) 0.0153(2) Uani 1 1 d . . . . .
Cl2 Cl 0.33154(11) -0.12105(7) 0.13222(9) 0.0138(2) Uani 1 1 d . . . . .
P1 P 0.37927(10) 0.01313(8) 0.35317(8) 0.0109(3) Uani 1 1 d . . . . .
P2 P 0.25038(9) 0.03416(10) -0.05193(8) 0.0107(2) Uani 1 1 d . . . . .
O1 O 0.5186(2) 0.0190(3) 0.1288(2) 0.0121(5) Uani 1 1 d . . . . .
C1 C 0.2302(4) 0.1495(3) 0.1700(4) 0.0131(8) Uani 1 1 d . U . . .
H1A H 0.164660 0.172094 0.106398 0.016 Uiso 1 1 calc R U . . .
H1B H 0.210815 0.166803 0.246307 0.016 Uiso 1 1 calc R U . . .
C2 C 0.3715(5) 0.1395(3) 0.1531(4) 0.0129(9) Uani 1 1 d . . . . .
C3 C 0.5061(4) 0.1599(3) 0.1376(3) 0.0131(8) Uani 1 1 d . . . . .
C4 C 0.5855(4) 0.0876(3) 0.1259(4) 0.0124(8) Uani 1 1 d . . . . .
C5 C 0.7292(5) 0.0934(3) 0.1133(4) 0.0181(9) Uani 1 1 d . . . . .
H5 H 0.784633 0.045894 0.107567 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7870(5) 0.1698(3) 0.1096(4) 0.0236(10) Uani 1 1 d . . . . .
H6 H 0.884157 0.174518 0.101688 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7071(5) 0.2420(3) 0.1170(4) 0.0227(10) Uani 1 1 d . . . . .
H7 H 0.750698 0.293687 0.112348 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5688(5) 0.2377(3) 0.1308(4) 0.0199(9) Uani 1 1 d . . . . .
H8 H 0.515066 0.285909 0.135806 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1667(5) 0.1309(3) -0.0987(4) 0.0155(9) Uani 1 1 d . . . . .
C10 C 0.0199(5) 0.1345(3) -0.1280(4) 0.0191(10) Uani 1 1 d . . . . .
H10 H -0.034748 0.086047 -0.129961 0.023 Uiso 1 1 calc R U . . .
C11 C -0.0448(7) 0.2086(4) -0.1539(5) 0.0281(14) Uani 1 1 d . . . . .
H11 H -0.144157 0.210897 -0.172824 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0332(6) 0.2794(3) -0.1525(4) 0.0297(12) Uani 1 1 d . . . . .
H12 H -0.012481 0.329772 -0.172248 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1781(6) 0.2773(3) -0.1225(4) 0.0253(11) Uani 1 1 d . . . . .
H13 H 0.231766 0.326044 -0.120885 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2443(5) 0.2029(3) -0.0946(4) 0.0192(9) Uani 1 1 d . . . . .
H14 H 0.343287 0.201390 -0.072707 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4085(3) 0.0268(4) -0.1243(3) 0.0141(7) Uani 1 1 d . . . . .
C16 C 0.4453(5) 0.0836(3) -0.2027(4) 0.0196(9) Uani 1 1 d . . . . .
H16 H 0.385764 0.129074 -0.222871 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5691(5) 0.0740(4) -0.2517(4) 0.0256(11) Uani 1 1 d . . . . .
H17 H 0.593711 0.113102 -0.304735 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6560(5) 0.0080(3) -0.2236(4) 0.0237(13) Uani 1 1 d . . . . .
H18 H 0.740778 0.001866 -0.256433 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6188(5) -0.0494(3) -0.1471(4) 0.0222(10) Uani 1 1 d . . . . .
H19 H 0.677698 -0.095311 -0.128654 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4961(5) -0.0403(3) -0.0972(4) 0.0176(9) Uani 1 1 d . . . . .
H20 H 0.471867 -0.079834 -0.044664 0.021 Uiso 1 1 calc R U . . .
C21 C 0.1327(4) -0.0413(3) -0.1293(4) 0.0136(8) Uani 1 1 d . . . . .
C22 C 0.0484(5) -0.0925(3) -0.0752(4) 0.0147(9) Uani 1 1 d . . . . .
H22 H 0.051870 -0.090590 0.005021 0.018 Uiso 1 1 calc R U . . .
C23 C -0.0423(6) -0.1471(3) -0.1385(5) 0.0175(11) Uani 1 1 d . . . . .
H23 H -0.099013 -0.182986 -0.101120 0.021 Uiso 1 1 calc R U . . .
C24 C -0.0496(5) -0.1489(3) -0.2561(4) 0.0198(10) Uani 1 1 d . . . . .
H24 H -0.112310 -0.185491 -0.299040 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0350(5) -0.0972(3) -0.3106(4) 0.0222(10) Uani 1 1 d . . . . .
H25 H 0.030149 -0.098317 -0.390914 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1263(5) -0.0441(3) -0.2475(4) 0.0181(9) Uani 1 1 d . . . . .
H26 H 0.184911 -0.009232 -0.284833 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3326(5) -0.0766(3) 0.4311(4) 0.0133(10) Uani 1 1 d . . . . .
C28 C 0.2274(5) -0.1312(3) 0.3877(4) 0.0190(9) Uani 1 1 d . . . . .
H28 H 0.176893 -0.122607 0.314454 0.023 Uiso 1 1 calc R U . . .
C29 C 0.1964(5) -0.1985(3) 0.4522(4) 0.0221(10) Uani 1 1 d . . . . .
H29 H 0.125815 -0.236071 0.421994 0.026 Uiso 1 1 calc R U . . .
C30 C 0.2679(6) -0.2109(3) 0.5600(4) 0.0226(10) Uani 1 1 d . . . . .
H30 H 0.246400 -0.256677 0.603563 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3706(5) -0.1563(3) 0.6037(4) 0.0193(9) Uani 1 1 d . . . . .
H31 H 0.418960 -0.164256 0.677794 0.023 Uiso 1 1 calc R U . . .
C32 C 0.4034(5) -0.0900(3) 0.5400(4) 0.0166(9) Uani 1 1 d . . . . .
H32 H 0.474948 -0.053116 0.570570 0.020 Uiso 1 1 calc R U . . .
C33 C 0.5723(4) 0.0107(3) 0.3844(3) 0.0145(10) Uani 1 1 d . . . . .
C34 C 0.6519(5) 0.0673(3) 0.4525(4) 0.0175(9) Uani 1 1 d . . . . .
H34 H 0.606606 0.109280 0.489303 0.021 Uiso 1 1 calc R U . . .
C35 C 0.7988(5) 0.0620(3) 0.4666(4) 0.0232(10) Uani 1 1 d . . . . .
H35 H 0.853472 0.100454 0.513049 0.028 Uiso 1 1 calc R U . . .
C36 C 0.8649(5) 0.0008(3) 0.4129(4) 0.0207(10) Uani 1 1 d . . . . .
H36 H 0.964843 -0.001580 0.420459 0.025 Uiso 1 1 calc R U . . .
C37 C 0.7859(5) -0.0566(3) 0.3487(4) 0.0192(9) Uani 1 1 d . . . . .
H37 H 0.831875 -0.099518 0.314403 0.023 Uiso 1 1 calc R U . . .
C38 C 0.6398(4) -0.0525(3) 0.3333(4) 0.0147(8) Uani 1 1 d . . . . .
H38 H 0.586081 -0.092287 0.288611 0.018 Uiso 1 1 calc R U . . .
C83 C 0.2195(4) 0.0837(3) 0.5102(4) 0.0156(9) Uani 1 1 d . . . . .
H83 H 0.183371 0.030358 0.517623 0.019 Uiso 1 1 calc R U . . .
C84 C 0.3214(5) 0.0973(3) 0.4385(4) 0.0153(10) Uani 1 1 d . . . . .
C85 C 0.3236(5) 0.2398(3) 0.4906(4) 0.0212(10) Uani 1 1 d . . . . .
H85 H 0.360293 0.293203 0.484549 0.025 Uiso 1 1 calc R U . . .
C86 C 0.3723(5) 0.1763(3) 0.4281(4) 0.0167(9) Uani 1 1 d . . . . .
H86 H 0.440157 0.186849 0.378267 0.020 Uiso 1 1 calc R U . . .
C87 C 0.2226(5) 0.2256(3) 0.5612(4) 0.0221(10) Uani 1 1 d . . . . .
H87 H 0.188960 0.269162 0.603063 0.027 Uiso 1 1 calc R U . . .
C88 C 0.1703(5) 0.1475(3) 0.5709(4) 0.0200(10) Uani 1 1 d . . . . .
H88 H 0.100534 0.137605 0.619260 0.024 Uiso 1 1 calc R 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Cl2 87.41(3) . . ?
P1 Os1 Cl1 89.12(3) . . ?
P1 Os1 Cl2 89.71(4) . . ?
P1 Os1 P2 176.34(4) . . ?
P2 Os1 Cl1 94.03(3) . . ?
P2 Os1 Cl2 88.56(5) . . ?
O1 Os1 Cl1 167.51(12) . . ?
O1 Os1 Cl2 80.37(12) . . ?
O1 Os1 P1 88.28(7) . . ?
O1 Os1 P2 88.25(7) . . ?
O1 Os1 C1 114.03(16) . . ?
C1 Os1 Cl1 78.26(11) . . ?
C1 Os1 Cl2 165.52(11) . . ?
C1 Os1 P1 92.09(12) . . ?
C1 Os1 P2 90.39(12) . . ?
C2 Os1 Cl1 117.22(14) . . ?
C2 Os1 Cl2 155.36(14) . . ?
C2 Os1 P1 91.34(13) . . ?
C2 Os1 P2 88.89(13) . . ?
C2 Os1 O1 75.06(18) . . ?
C2 Os1 C1 38.98(19) . . ?
C27 P1 Os1 120.90(16) . . ?
C27 P1 C33 100.7(2) . . ?
C27 P1 C84 102.4(2) . . ?
C33 P1 Os1 110.62(13) . . ?
C33 P1 C84 105.7(2) . . ?
C84 P1 Os1 114.66(16) . . ?
C9 P2 Os1 112.94(16) . . ?
C9 P2 C15 105.6(2) . . ?
C9 P2 C21 102.5(2) . . ?
C15 P2 Os1 111.73(12) . . ?
C15 P2 C21 102.1(2) . . ?
C21 P2 Os1 120.39(16) . . ?
C4 O1 Os1 116.9(3) . . ?
Os1 C1 H1A 117.6 . . ?
Os1 C1 H1B 117.6 . . ?
H1A C1 H1B 114.6 . . ?
C2 C1 Os1 62.1(2) . . ?
C2 C1 H1A 117.6 . . ?
C2 C1 H1B 117.6 . . ?
C1 C2 Os1 79.0(3) . . ?
C3 C2 Os1 121.9(4) . . ?
C3 C2 C1 159.1(5) . . ?
C2 C3 C4 109.5(4) . . ?
C2 C3 C8 129.9(4) . . ?
C8 C3 C4 120.6(4) . . ?
O1 C4 C3 116.6(4) . . ?
O1 C4 C5 123.6(4) . . ?
C5 C4 C3 119.8(4) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 117.9(4) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.5(4) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 120.6 . . ?
C7 C8 C3 118.8(5) . . ?
C7 C8 H8 120.6 . . ?
C10 C9 P2 119.7(4) . . ?
C14 C9 P2 120.9(3) . . ?
C14 C9 C10 119.1(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(5) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.6(5) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 P2 124.2(4) . . ?
C16 C15 C20 119.0(4) . . ?
C20 C15 P2 116.8(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P2 122.3(3) . . ?
C22 C21 C26 119.7(4) . . ?
C26 C21 P2 118.0(3) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C28 C27 P1 122.9(4) . . ?
C28 C27 C32 118.8(4) . . ?
C32 C27 P1 118.3(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 P1 124.4(3) . . ?
C34 C33 C38 119.8(4) . . ?
C38 C33 P1 115.9(3) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(5) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 120.3 . . ?
C37 C38 C33 119.5(4) . . ?
C37 C38 H38 120.3 . . ?
C84 C83 H83 119.7 . . ?
C88 C83 H83 119.7 . . ?
C88 C83 C84 120.6(5) . . ?
C83 C84 P1 120.1(4) . . ?
C83 C84 C86 118.8(5) . . ?
C86 C84 P1 121.0(4) . . ?
C86 C85 H85 119.8 . . ?
C87 C85 H85 119.8 . . ?
C87 C85 C86 120.4(5) . . ?
C84 C86 H86 119.9 . . ?
C85 C86 C84 120.2(4) . . ?
C85 C86 H86 119.9 . . ?
C85 C87 H87 120.2 . . ?
C85 C87 C88 119.7(4) . . ?
C88 C87 H87 120.2 . . ?
C83 C88 H88 119.9 . . ?
C87 C88 C83 120.3(4) . . ?
C87 C88 H88 119.9 . . ?
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 2.4219(9) . ?
Os1 Cl2 2.4270(11) . ?
Os1 P1 2.4101(10) . ?
Os1 P2 2.4178(9) . ?
Os1 O1 2.076(2) . ?
Os1 C1 2.189(4) . ?
Os1 C2 1.970(5) . ?
P1 C27 1.825(5) . ?
P1 C33 1.838(4) . ?
P1 C84 1.840(5) . ?
P2 C9 1.833(5) . ?
P2 C15 1.838(3) . ?
P2 C21 1.839(5) . ?
O1 C4 1.297(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.403(7) . ?
C2 C3 1.367(6) . ?
C3 C4 1.424(6) . ?
C3 C8 1.418(6) . ?
C4 C5 1.407(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.419(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.356(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(7) . ?
C9 C14 1.394(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(7) . ?
C15 C20 1.397(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(7) . ?
C21 C26 1.399(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(7) . ?
C27 C32 1.399(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(6) . ?
C33 C38 1.402(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(6) . ?
C38 H38 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.394(7) . ?
C83 C88 1.387(7) . ?
C84 C86 1.396(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.394(7) . ?
C85 C87 1.380(7) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.386(7) . ?
C88 H88 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 C27 C28 -16.5(5) . . . . ?
Os1 P1 C27 C32 165.0(3) . . . . ?
Os1 P1 C33 C34 120.1(4) . . . . ?
Os1 P1 C33 C38 -59.0(3) . . . . ?
Os1 P1 C84 C83 110.8(4) . . . . ?
Os1 P1 C84 C86 -65.6(4) . . . . ?
Os1 P2 C9 C10 -100.6(4) . . . . ?
Os1 P2 C9 C14 72.7(4) . . . . ?
Os1 P2 C15 C16 -126.5(4) . . . . ?
Os1 P2 C15 C20 53.2(4) . . . . ?
Os1 P2 C21 C22 15.5(4) . . . . ?
Os1 P2 C21 C26 -166.8(3) . . . . ?
Os1 O1 C4 C3 -0.7(5) . . . . ?
Os1 O1 C4 C5 178.6(3) . . . . ?
Os1 C1 C2 C3 177.7(13) . . . . ?
Os1 C2 C3 C4 -2.2(5) . . . . ?
Os1 C2 C3 C8 176.9(4) . . . . ?
P1 C27 C28 C29 -179.7(4) . . . . ?
P1 C27 C32 C31 178.9(4) . . . . ?
P1 C33 C34 C35 -177.1(4) . . . . ?
P1 C33 C38 C37 177.2(3) . . . . ?
P1 C84 C86 C85 177.8(4) . . . . ?
P2 C9 C10 C11 174.4(4) . . . . ?
P2 C9 C14 C13 -175.3(4) . . . . ?
P2 C15 C16 C17 178.6(4) . . . . ?
P2 C15 C20 C19 -179.0(4) . . . . ?
P2 C21 C22 C23 178.1(4) . . . . ?
P2 C21 C26 C25 -177.2(4) . . . . ?
O1 C4 C5 C6 178.9(4) . . . . ?
C1 C2 C3 C4 -179.5(11) . . . . ?
C1 C2 C3 C8 -0.5(16) . . . . ?
C2 C3 C4 O1 1.8(5) . . . . ?
C2 C3 C4 C5 -177.6(4) . . . . ?
C2 C3 C8 C7 178.7(5) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C4 C3 C8 C7 -2.3(7) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
C5 C6 C7 C8 1.4(8) . . . . ?
C6 C7 C8 C3 0.0(7) . . . . ?
C8 C3 C4 O1 -177.4(4) . . . . ?
C8 C3 C4 C5 3.2(6) . . . . ?
C9 P2 C15 C16 -3.3(5) . . . . ?
C9 P2 C15 C20 176.4(4) . . . . ?
C9 P2 C21 C22 -110.8(4) . . . . ?
C9 P2 C21 C26 66.8(4) . . . . ?
C9 C10 C11 C12 0.7(8) . . . . ?
C10 C9 C14 C13 -1.9(7) . . . . ?
C10 C11 C12 C13 -1.5(9) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C9 1.1(7) . . . . ?
C14 C9 C10 C11 1.0(7) . . . . ?
C15 P2 C9 C10 137.0(4) . . . . ?
C15 P2 C9 C14 -49.7(4) . . . . ?
C15 P2 C21 C22 139.9(4) . . . . ?
C15 P2 C21 C26 -42.4(4) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C16 C15 C20 C19 0.7(7) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C17 C18 C19 C20 -1.0(7) . . . . ?
C18 C19 C20 C15 0.3(7) . . . . ?
C20 C15 C16 C17 -1.1(7) . . . . ?
C21 P2 C9 C10 30.4(4) . . . . ?
C21 P2 C9 C14 -156.3(4) . . . . ?
C21 P2 C15 C16 103.5(4) . . . . ?
C21 P2 C15 C20 -76.8(4) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
C22 C21 C26 C25 0.6(7) . . . . ?
C22 C23 C24 C25 1.0(8) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C21 -0.8(7) . . . . ?
C26 C21 C22 C23 0.4(7) . . . . ?
C27 P1 C33 C34 -110.9(4) . . . . ?
C27 P1 C33 C38 70.0(4) . . . . ?
C27 P1 C84 C83 -22.0(4) . . . . ?
C27 P1 C84 C86 161.6(4) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C28 C27 C32 C31 0.3(7) . . . . ?
C28 C29 C30 C31 -0.1(8) . . . . ?
C29 C30 C31 C32 -0.7(7) . . . . ?
C30 C31 C32 C27 0.7(7) . . . . ?
C32 C27 C28 C29 -1.1(7) . . . . ?
C33 P1 C27 C28 -138.6(4) . . . . ?
C33 P1 C27 C32 42.9(4) . . . . ?
C33 P1 C84 C83 -127.1(4) . . . . ?
C33 P1 C84 C86 56.6(4) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
C34 C33 C38 C37 -1.9(6) . . . . ?
C34 C35 C36 C37 -2.2(7) . . . . ?
C35 C36 C37 C38 2.3(7) . . . . ?
C36 C37 C38 C33 -0.2(7) . . . . ?
C38 C33 C34 C35 2.0(7) . . . . ?
C83 C84 C86 C85 1.4(7) . . . . ?
C84 P1 C27 C28 112.5(4) . . . . ?
C84 P1 C27 C32 -66.0(4) . . . . ?
C84 P1 C33 C34 -4.6(4) . . . . ?
C84 P1 C33 C38 176.3(3) . . . . ?
C84 C83 C88 C87 -0.3(7) . . . . ?
C85 C87 C88 C83 0.2(7) . . . . ?
C86 C85 C87 C88 0.7(8) . . . . ?
C87 C85 C86 C84 -1.5(7) . . . . ?
C88 C83 C84 P1 -177.0(4) . . . . ?
C88 C83 C84 C86 -0.5(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.034(7)
2 -0.034(7)
