#------------------------------------------------------------------------------
#$Date: 2020-09-04 04:30:01 +0300 (Fri, 04 Sep 2020) $
#$Revision: 255886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/89/1558980.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_1558980
loop_
_publ_author_name
'Huang, Fanping'
'Zheng, Xuejuan'
'Lin, Xinlei'
'Ding, Lin-Ting'
'Zhuo, Qingde'
'Wen, Ting-Bin'
'Zhang, Hong'
'Xia, Haiping'
_publ_section_title
;
 Extension of Simmons--Smith Reaction to Metal-Carbynes: Efficient
 Synthesis of Metallacyclopropenes with σ-Aromaticity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03215H
_journal_year                    2020
_chemical_formula_moiety         'C68 H55 Cl O Os P3, 2(C H Cl3), Cl'
_chemical_formula_sum            'C70 H57 Cl8 O Os P3'
_chemical_formula_weight         1480.86
_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             2020-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-28 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.991(5)
_cell_angle_beta                 103.843(4)
_cell_angle_gamma                105.956(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0312(5)
_cell_length_b                   17.2019(10)
_cell_length_c                   19.2444(11)
_cell_measurement_reflns_used    17013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9555
_cell_measurement_theta_min      2.2717
_cell_volume                     3433.9(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Sapphire3 (Gemini ultra Mo)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12097
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0303
_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)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10074
_reflns_number_total             12097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03215h2.cif
_cod_data_source_block           3b
_cod_original_cell_volume        3433.9(3)
_cod_database_code               1558980
_shelx_shelxl_version_number     2014/7
_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   0.659
_shelx_estimated_absorpt_t_min   0.342
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H1a-Cl2
 2.52 with sigma of 0.02
 Cl6S-C2SA \\sim Cl4-C2SB
 with sigma of 0.02
 Cl5S-C2SA \\sim Cl3-C2SB
 with sigma of 0.02
 Cl4S-C2SA \\sim Cl5-C2SB
 with sigma of 0.02
 Cl6S-Cl5S \\sim Cl4-Cl3
 with sigma of 0.04
 Cl6S-Cl4S \\sim Cl4-Cl5
 with sigma of 0.04
 Cl5S-Cl4S \\sim Cl3-Cl5
 with sigma of 0.04
3. Others
 Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=Sof(C2SB)=Sof(H2SB)=1-FVAR(1)
 Sof(Cl4S)=Sof(Cl5S)=Sof(Cl6S)=Sof(C2SA)=Sof(H2SA)=FVAR(1)
 Fixed Sof: H8a(0.667) H8b(0.333) O1(0.667) H1a(0.667) O1A(0.333) H1Aa(0.333)
4.a Ternary CH refined with riding coordinates:
 C8(H8a), C8(H8b), C1S(H1S), C2SA(H2SA), C2SB(H2SB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), 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), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1a), O1A(H1Aa)
;
_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 0.49934(2) 0.54998(2) 0.80547(2) 0.01643(5) Uani 1 1 d . . . . .
Cl1 Cl 0.55559(7) 0.58897(6) 0.94512(5) 0.0243(2) Uani 1 1 d . . . . .
P1 P 0.32257(7) 0.58678(6) 0.80846(5) 0.0185(2) Uani 1 1 d . . . . .
P2 P 0.67778(7) 0.51262(6) 0.81457(5) 0.0209(2) Uani 1 1 d . . . . .
P3 P 0.25542(8) 0.25095(6) 0.66991(5) 0.0221(2) Uani 1 1 d . . . . .
C1 C 0.3991(3) 0.4219(2) 0.7787(2) 0.0201(8) Uani 1 1 d . . . . .
H1 H 0.3946 0.4010 0.8189 0.024 Uiso 1 1 calc R . . . .
C2 C 0.3381(3) 0.3661(2) 0.7029(2) 0.0185(8) Uani 1 1 d . . . . .
C3 C 0.3518(3) 0.4074(2) 0.6492(2) 0.0205(8) Uani 1 1 d . . . . .
H3 H 0.3125 0.3777 0.5946 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4270(3) 0.4939(2) 0.68432(19) 0.0189(8) Uani 1 1 d . . . . .
C5 C 0.4564(3) 0.5495(2) 0.6444(2) 0.0235(9) Uani 1 1 d . . . . .
H5 H 0.4267 0.5304 0.5895 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5328(3) 0.6341(2) 0.6935(2) 0.0219(8) Uani 1 1 d . . . . .
C7 C 0.5557(3) 0.6363(2) 0.7696(2) 0.0201(8) Uani 1 1 d . . . . .
C8 C 0.5775(3) 0.7099(2) 0.6690(2) 0.0265(9) Uani 1 1 d . . . . .
H8A H 0.5837 0.7645 0.7094 0.032 Uiso 0.667 1 calc R . P A 1
H8B H 0.5181 0.6984 0.6176 0.032 Uiso 0.333 1 calc R . P B 2
C9 C 0.7052(3) 0.7221(3) 0.6635(2) 0.0322(10) Uani 1 1 d . . . . .
C10 C 0.7196(4) 0.6972(3) 0.5931(3) 0.0458(12) Uani 1 1 d . . . . .
H10 H 0.6487 0.6690 0.5473 0.055 Uiso 1 1 calc R . . . .
C11 C 0.8356(4) 0.7120(3) 0.5867(3) 0.0584(14) Uani 1 1 d . . . . .
H11 H 0.8438 0.6940 0.5372 0.070 Uiso 1 1 calc R . . . .
C12 C 0.9369(4) 0.7525(3) 0.6520(3) 0.0590(15) Uani 1 1 d . . . . .
H12 H 1.0166 0.7649 0.6480 0.071 Uiso 1 1 calc R . . . .
C13 C 0.9256(4) 0.7757(3) 0.7235(3) 0.0595(15) Uani 1 1 d . . . . .
H13 H 0.9968 0.8020 0.7690 0.071 Uiso 1 1 calc R . . . .
C14 C 0.8086(4) 0.7603(3) 0.7290(3) 0.0523(13) Uani 1 1 d . . . . .
H14 H 0.8004 0.7764 0.7786 0.063 Uiso 1 1 calc R . . . .
C15 C 0.2492(3) 0.6006(2) 0.7208(2) 0.0198(8) Uani 1 1 d . . . . .
C16 C 0.2754(3) 0.6826(2) 0.7183(2) 0.0255(9) Uani 1 1 d . . . . .
H16 H 0.3257 0.7327 0.7643 0.031 Uiso 1 1 calc R . . . .
C17 C 0.2295(3) 0.6934(3) 0.6501(2) 0.0303(9) Uani 1 1 d . . . . .
H17 H 0.2481 0.7505 0.6494 0.036 Uiso 1 1 calc R . . . .
C18 C 0.1567(3) 0.6208(3) 0.5828(2) 0.0328(10) Uani 1 1 d . . . . .
H18 H 0.1247 0.6278 0.5358 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1309(3) 0.5383(3) 0.5844(2) 0.0282(9) Uani 1 1 d . . . . .
H19 H 0.0809 0.4883 0.5383 0.034 Uiso 1 1 calc R . . . .
C20 C 0.1771(3) 0.5279(2) 0.6523(2) 0.0219(8) Uani 1 1 d . . . . .
H20 H 0.1598 0.4706 0.6525 0.026 Uiso 1 1 calc R . . . .
C21 C 0.3500(3) 0.6910(2) 0.8829(2) 0.0236(8) Uani 1 1 d . . . . .
C22 C 0.2506(4) 0.7112(3) 0.8959(2) 0.0347(10) Uani 1 1 d . . . . .
H22 H 0.1694 0.6685 0.8693 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2691(4) 0.7925(3) 0.9468(3) 0.0421(11) Uani 1 1 d . . . . .
H23 H 0.2005 0.8059 0.9550 0.051 Uiso 1 1 calc R . . . .
C24 C 0.3861(4) 0.8546(3) 0.9860(2) 0.0450(12) Uani 1 1 d . . . . .
H24 H 0.3985 0.9109 1.0208 0.054 Uiso 1 1 calc R . . . .
C25 C 0.4853(4) 0.8348(3) 0.9747(3) 0.0452(12) Uani 1 1 d . . . . .
H25 H 0.5666 0.8771 1.0027 0.054 Uiso 1 1 calc R . . . .
C26 C 0.4672(3) 0.7543(2) 0.9230(2) 0.0324(10) Uani 1 1 d . . . . .
H26 H 0.5362 0.7418 0.9147 0.039 Uiso 1 1 calc R . . . .
C27 C 0.2010(3) 0.5069(2) 0.8213(2) 0.0219(8) Uani 1 1 d . . . . .
C28 C 0.2343(3) 0.4707(2) 0.8751(2) 0.0252(9) Uani 1 1 d . . . . .
H28 H 0.3185 0.4894 0.9058 0.030 Uiso 1 1 calc R . . . .
C29 C 0.1455(3) 0.4076(3) 0.8843(2) 0.0318(10) Uani 1 1 d . . . . .
H29 H 0.1686 0.3836 0.9216 0.038 Uiso 1 1 calc R . . . .
C30 C 0.0230(3) 0.3796(3) 0.8390(2) 0.0375(11) Uani 1 1 d . . . . .
H30 H -0.0377 0.3347 0.8439 0.045 Uiso 1 1 calc R . . . .
C31 C -0.0110(3) 0.4161(3) 0.7873(2) 0.0367(11) Uani 1 1 d . . . . .
H31 H -0.0955 0.3976 0.7573 0.044 Uiso 1 1 calc R . . . .
C32 C 0.0773(3) 0.4803(2) 0.7782(2) 0.0275(9) Uani 1 1 d . . . . .
H32 H 0.0529 0.5060 0.7425 0.033 Uiso 1 1 calc R . . . .
C33 C 0.8176(3) 0.5930(2) 0.8940(2) 0.0233(9) Uani 1 1 d . . . . .
C34 C 0.9123(3) 0.5672(3) 0.9240(2) 0.0327(10) Uani 1 1 d . . . . .
H34 H 0.9032 0.5075 0.9036 0.039 Uiso 1 1 calc R . . . .
C35 C 1.0192(3) 0.6277(3) 0.9829(2) 0.0431(12) Uani 1 1 d . . . . .
H35 H 1.0838 0.6098 1.0027 0.052 Uiso 1 1 calc R . . . .
C36 C 1.0319(3) 0.7132(3) 1.0127(2) 0.0458(13) Uani 1 1 d . . . . .
H36 H 1.1054 0.7544 1.0538 0.055 Uiso 1 1 calc R . . . .
C37 C 0.9396(4) 0.7415(3) 0.9841(3) 0.0497(13) Uani 1 1 d . . . . .
H37 H 0.9499 0.8014 1.0050 0.060 Uiso 1 1 calc R . . . .
C38 C 0.8311(3) 0.6801(3) 0.9238(2) 0.0389(11) Uani 1 1 d . . . . .
H38 H 0.7670 0.6981 0.9035 0.047 Uiso 1 1 calc R . . . .
C39 C 0.7233(3) 0.4985(3) 0.7294(2) 0.0281(9) Uani 1 1 d . . . . .
C40 C 0.6469(4) 0.4311(3) 0.6596(2) 0.0436(12) Uani 1 1 d . . . . .
H40 H 0.5725 0.3908 0.6570 0.052 Uiso 1 1 calc R . . . .
C41 C 0.6768(5) 0.4214(4) 0.5931(3) 0.0599(15) Uani 1 1 d . . . . .
H41 H 0.6240 0.3746 0.5454 0.072 Uiso 1 1 calc R . . . .
C42 C 0.7835(5) 0.4801(4) 0.5973(3) 0.0649(16) Uani 1 1 d . . . . .
H42 H 0.8048 0.4738 0.5521 0.078 Uiso 1 1 calc R . . . .
C43 C 0.8598(5) 0.5475(4) 0.6651(3) 0.0528(13) Uani 1 1 d . . . . .
H43 H 0.9334 0.5879 0.6667 0.063 Uiso 1 1 calc R . . . .
C44 C 0.8311(3) 0.5576(3) 0.7316(3) 0.0369(10) Uani 1 1 d . . . . .
H44 H 0.8849 0.6048 0.7788 0.044 Uiso 1 1 calc R . . . .
C45 C 0.6676(3) 0.4138(2) 0.8345(2) 0.0243(9) Uani 1 1 d . . . . .
C46 C 0.6578(3) 0.4156(3) 0.9058(2) 0.0284(9) Uani 1 1 d . . . . .
H46 H 0.6521 0.4658 0.9399 0.034 Uiso 1 1 calc R . . . .
C47 C 0.6561(3) 0.3461(3) 0.9271(2) 0.0354(10) Uani 1 1 d . . . . .
H47 H 0.6500 0.3485 0.9760 0.043 Uiso 1 1 calc R . . . .
C48 C 0.6633(3) 0.2727(3) 0.8778(3) 0.0408(11) Uani 1 1 d . . . . .
H48 H 0.6644 0.2251 0.8932 0.049 Uiso 1 1 calc R . . . .
C49 C 0.6690(3) 0.2684(3) 0.8056(3) 0.0400(11) Uani 1 1 d . . . . .
H49 H 0.6706 0.2170 0.7707 0.048 Uiso 1 1 calc R . . . .
C50 C 0.6722(3) 0.3385(3) 0.7846(2) 0.0304(10) Uani 1 1 d . . . . .
H50 H 0.6777 0.3357 0.7356 0.036 Uiso 1 1 calc R . . . .
C51 C 0.3387(3) 0.1921(2) 0.6253(2) 0.0280(9) Uani 1 1 d . . . . .
C52 C 0.3867(4) 0.2160(3) 0.5729(3) 0.0465(12) Uani 1 1 d . . . . .
H52 H 0.3725 0.2620 0.5591 0.056 Uiso 1 1 calc R . . . .
C53 C 0.4554(4) 0.1737(3) 0.5404(3) 0.0593(14) Uani 1 1 d . . . . .
H53 H 0.4881 0.1906 0.5044 0.071 Uiso 1 1 calc R . . . .
C54 C 0.4760(5) 0.1078(3) 0.5602(3) 0.0611(15) Uani 1 1 d . . . . .
H54 H 0.5249 0.0800 0.5388 0.073 Uiso 1 1 calc R . . . .
C55 C 0.4275(5) 0.0810(3) 0.6103(3) 0.0572(14) Uani 1 1 d . . . . .
H55 H 0.4410 0.0341 0.6227 0.069 Uiso 1 1 calc R . . . .
C56 C 0.3578(4) 0.1233(3) 0.6433(2) 0.0395(11) Uani 1 1 d . . . . .
H56 H 0.3236 0.1049 0.6781 0.047 Uiso 1 1 calc R . . . .
C57 C 0.1075(3) 0.2229(3) 0.5998(2) 0.0295(9) Uani 1 1 d . . . . .
C58 C 0.0606(4) 0.1500(3) 0.5305(2) 0.0490(13) Uani 1 1 d . . . . .
H58 H 0.1070 0.1145 0.5188 0.059 Uiso 1 1 calc R . . . .
C59 C -0.0546(5) 0.1305(4) 0.4792(3) 0.0706(18) Uani 1 1 d . . . . .
H59 H -0.0872 0.0813 0.4315 0.085 Uiso 1 1 calc R . . . .
C60 C -0.1220(5) 0.1802(4) 0.4958(3) 0.0727(19) Uani 1 1 d . . . . .
H60 H -0.2016 0.1651 0.4599 0.087 Uiso 1 1 calc R . . . .
C61 C -0.0764(4) 0.2523(4) 0.5638(3) 0.0635(16) Uani 1 1 d . . . . .
H61 H -0.1242 0.2869 0.5747 0.076 Uiso 1 1 calc R . . . .
C62 C 0.0399(3) 0.2746(3) 0.6169(3) 0.0405(11) Uani 1 1 d . . . . .
H62 H 0.0723 0.3245 0.6640 0.049 Uiso 1 1 calc R . . . .
C63 C 0.2371(3) 0.2230(2) 0.7498(2) 0.0235(8) Uani 1 1 d . . . . .
C64 C 0.3415(3) 0.2413(2) 0.8115(2) 0.0262(9) Uani 1 1 d . . . . .
H64 H 0.4210 0.2657 0.8092 0.031 Uiso 1 1 calc R . . . .
C65 C 0.3307(3) 0.2246(3) 0.8750(2) 0.0332(10) Uani 1 1 d . . . . .
H65 H 0.4024 0.2384 0.9173 0.040 Uiso 1 1 calc R . . . .
C66 C 0.2162(4) 0.1880(3) 0.8779(3) 0.0457(12) Uani 1 1 d . . . . .
H66 H 0.2089 0.1761 0.9222 0.055 Uiso 1 1 calc R . . . .
C67 C 0.1124(4) 0.1684(3) 0.8176(3) 0.0475(12) Uani 1 1 d . . . . .
H67 H 0.0336 0.1425 0.8201 0.057 Uiso 1 1 calc R . . . .
C68 C 0.1208(3) 0.1861(3) 0.7528(2) 0.0363(11) Uani 1 1 d . . . . .
H68 H 0.0486 0.1732 0.7112 0.044 Uiso 1 1 calc R . . . .
O1 O 0.4915(3) 0.6964(3) 0.5983(2) 0.0364(10) Uani 0.667 1 d . . P C 1
H1A H 0.5130 0.7408 0.5874 0.055 Uiso 0.667 1 calc DGR . P C 1
O1A O 0.5823(7) 0.7870(5) 0.7259(4) 0.0300(19) Uani 0.333 1 d . . P C 2
H1AA H 0.5621 0.8194 0.7042 0.045 Uiso 0.333 1 calc GR . P C 2
Cl1S Cl 0.20898(15) -0.03589(14) 0.73576(10) 0.1183(8) Uani 1 1 d . . . . .
Cl2S Cl 0.46547(11) 0.06485(8) 0.80542(7) 0.0595(3) Uani 1 1 d . . . . .
Cl3S Cl 0.3651(3) -0.08261(11) 0.84085(11) 0.1447(10) Uani 1 1 d . . . . .
C1S C 0.3570(5) -0.0402(3) 0.7698(3) 0.0668(16) Uani 1 1 d . . . . .
H1S H 0.3722 -0.0783 0.7257 0.080 Uiso 1 1 calc R . . . .
Cl2 Cl 0.44907(9) 0.86845(7) 0.62335(7) 0.0427(3) Uani 1 1 d D . . . .
Cl4S Cl -0.2086(5) 0.0431(7) 0.5844(5) 0.099(3) Uani 0.560(19) 1 d D . P D 1
Cl5S Cl -0.2367(7) 0.0782(6) 0.7327(6) 0.126(4) Uani 0.560(19) 1 d D . P D 1
Cl6S Cl -0.1565(9) -0.0594(5) 0.6695(7) 0.079(2) Uani 0.560(19) 1 d D . P D 1
C2SA C -0.2483(15) -0.0031(9) 0.6482(8) 0.055(5) Uani 0.560(19) 1 d D . P D 1
H2SA H -0.3358 -0.0453 0.6227 0.066 Uiso 0.560(19) 1 calc R . P D 1
Cl3 Cl -0.2360(10) 0.0633(8) 0.7653(11) 0.161(5) Uani 0.440(19) 1 d D . P D 2
Cl4 Cl -0.1806(14) -0.0571(9) 0.6569(10) 0.119(5) Uani 0.440(19) 1 d D . P D 2
Cl5 Cl -0.2263(5) 0.0866(9) 0.6292(13) 0.133(6) Uani 0.440(19) 1 d D . P D 2
C2SB C -0.264(2) 0.0079(13) 0.6674(15) 0.080(9) Uani 0.440(19) 1 d D . P D 2
H2SB H -0.3533 -0.0292 0.6408 0.096 Uiso 0.440(19) 1 calc R . P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 Cl1 87.40(3) . . ?
P2 Os1 Cl1 87.27(3) . . ?
P2 Os1 P1 174.43(3) . . ?
C1 Os1 Cl1 94.12(10) . . ?
C1 Os1 P1 90.58(9) . . ?
C1 Os1 P2 88.19(9) . . ?
C1 Os1 C4 75.01(14) . . ?
C4 Os1 Cl1 168.89(9) . . ?
C4 Os1 P1 90.39(9) . . ?
C4 Os1 P2 94.54(9) . . ?
C7 Os1 Cl1 118.59(11) . . ?
C7 Os1 P1 90.66(10) . . ?
C7 Os1 P2 93.31(10) . . ?
C7 Os1 C1 147.28(15) . . ?
C7 Os1 C4 72.30(14) . . ?
C15 P1 Os1 112.77(11) . . ?
C15 P1 C21 101.30(17) . . ?
C15 P1 C27 106.05(16) . . ?
C21 P1 Os1 116.38(11) . . ?
C21 P1 C27 104.18(16) . . ?
C27 P1 Os1 114.74(12) . . ?
C33 P2 Os1 114.84(12) . . ?
C33 P2 C45 101.08(17) . . ?
C39 P2 Os1 114.57(12) . . ?
C39 P2 C33 103.69(16) . . ?
C39 P2 C45 106.09(18) . . ?
C45 P2 Os1 115.03(10) . . ?
C2 P3 C51 109.73(16) . . ?
C2 P3 C57 108.53(17) . . ?
C57 P3 C51 109.22(18) . . ?
C63 P3 C2 109.79(17) . . ?
C63 P3 C51 109.36(18) . . ?
C63 P3 C57 110.20(16) . . ?
C2 C1 Os1 120.0(3) . . ?
C1 C2 P3 125.4(3) . . ?
C1 C2 C3 113.5(3) . . ?
C3 C2 P3 121.0(3) . . ?
C4 C3 C2 113.2(3) . . ?
C3 C4 Os1 118.2(3) . . ?
C3 C4 C5 124.5(3) . . ?
C5 C4 Os1 117.3(2) . . ?
C6 C5 C4 112.9(3) . . ?
C5 C6 C7 106.5(3) . . ?
C5 C6 C8 125.8(3) . . ?
C7 C6 C8 127.6(3) . . ?
C6 C7 Os1 131.0(3) . . ?
C6 C8 C9 110.9(3) . . ?
O1 C8 C6 110.0(3) . . ?
O1 C8 C9 111.4(3) . . ?
O1A C8 C6 107.6(4) . . ?
O1A C8 C9 109.9(4) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 C14 118.4(4) . . ?
C14 C9 C8 120.9(4) . . ?
C9 C10 C11 121.6(4) . . ?
C12 C11 C10 119.2(5) . . ?
C11 C12 C13 120.7(4) . . ?
C12 C13 C14 119.5(4) . . ?
C9 C14 C13 120.6(5) . . ?
C16 C15 P1 120.6(3) . . ?
C16 C15 C20 118.4(3) . . ?
C20 C15 P1 120.6(3) . . ?
C15 C16 C17 121.1(3) . . ?
C18 C17 C16 119.8(4) . . ?
C19 C18 C17 119.6(4) . . ?
C20 C19 C18 120.4(4) . . ?
C19 C20 C15 120.6(4) . . ?
C22 C21 P1 119.7(3) . . ?
C26 C21 P1 121.7(3) . . ?
C26 C21 C22 118.3(4) . . ?
C23 C22 C21 120.5(4) . . ?
C24 C23 C22 120.4(4) . . ?
C23 C24 C25 119.7(4) . . ?
C26 C25 C24 120.2(4) . . ?
C25 C26 C21 121.0(4) . . ?
C28 C27 P1 118.8(2) . . ?
C32 C27 P1 122.2(3) . . ?
C32 C27 C28 119.0(3) . . ?
C29 C28 C27 120.5(3) . . ?
C30 C29 C28 119.8(4) . . ?
C31 C30 C29 120.2(4) . . ?
C30 C31 C32 120.5(4) . . ?
C27 C32 C31 119.9(4) . . ?
C34 C33 P2 120.0(3) . . ?
C38 C33 P2 120.3(3) . . ?
C38 C33 C34 119.6(3) . . ?
C35 C34 C33 120.5(4) . . ?
C36 C35 C34 119.8(4) . . ?
C35 C36 C37 121.4(4) . . ?
C36 C37 C38 118.8(4) . . ?
C33 C38 C37 119.8(4) . . ?
C40 C39 P2 120.0(3) . . ?
C40 C39 C44 118.4(4) . . ?
C44 C39 P2 121.4(3) . . ?
C39 C40 C41 121.1(4) . . ?
C42 C41 C40 118.9(5) . . ?
C43 C42 C41 121.2(4) . . ?
C42 C43 C44 120.3(5) . . ?
C43 C44 C39 120.0(4) . . ?
C46 C45 P2 117.1(3) . . ?
C50 C45 P2 124.5(3) . . ?
C50 C45 C46 118.4(4) . . ?
C47 C46 C45 120.9(4) . . ?
C46 C47 C48 120.1(4) . . ?
C47 C48 C49 119.8(4) . . ?
C50 C49 C48 120.0(4) . . ?
C49 C50 C45 120.7(4) . . ?
C52 C51 P3 120.1(3) . . ?
C52 C51 C56 118.7(4) . . ?
C56 C51 P3 121.2(3) . . ?
C51 C52 C53 120.8(4) . . ?
C54 C53 C52 119.6(5) . . ?
C53 C54 C55 121.2(5) . . ?
C54 C55 C56 119.4(5) . . ?
C51 C56 C55 120.1(4) . . ?
C58 C57 P3 121.0(3) . . ?
C62 C57 P3 118.3(3) . . ?
C62 C57 C58 120.7(4) . . ?
C59 C58 C57 118.6(5) . . ?
C60 C59 C58 121.1(5) . . ?
C59 C60 C61 120.7(5) . . ?
C60 C61 C62 120.0(5) . . ?
C57 C62 C61 118.9(5) . . ?
C64 C63 P3 119.1(3) . . ?
C64 C63 C68 119.5(4) . . ?
C68 C63 P3 121.3(3) . . ?
C65 C64 C63 120.6(3) . . ?
C64 C65 C66 120.0(4) . . ?
C67 C66 C65 120.5(4) . . ?
C66 C67 C68 120.8(4) . . ?
C67 C68 C63 118.7(4) . . ?
Cl2S C1S Cl1S 108.1(3) . . ?
Cl3S C1S Cl1S 110.1(3) . . ?
Cl3S C1S Cl2S 110.8(3) . . ?
Cl4S C2SA Cl5S 110.2(8) . . ?
Cl6S C2SA Cl4S 110.2(9) . . ?
Cl6S C2SA Cl5S 111.0(8) . . ?
Cl4 C2SB Cl3 110.5(13) . . ?
Cl4 C2SB Cl5 112.5(12) . . ?
Cl5 C2SB Cl3 106.9(11) . . ?
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 2.4406(9) . ?
Os1 P1 2.3883(9) . ?
Os1 P2 2.3869(9) . ?
Os1 C1 2.037(3) . ?
Os1 C4 2.092(3) . ?
Os1 C7 1.846(4) . ?
P1 C15 1.821(4) . ?
P1 C21 1.823(4) . ?
P1 C27 1.831(3) . ?
P2 C33 1.826(3) . ?
P2 C39 1.821(4) . ?
P2 C45 1.828(4) . ?
P3 C2 1.788(3) . ?
P3 C51 1.796(4) . ?
P3 C57 1.794(4) . ?
P3 C63 1.783(4) . ?
C1 C2 1.368(5) . ?
C2 C3 1.430(5) . ?
C3 C4 1.368(5) . ?
C4 C5 1.415(5) . ?
C5 C6 1.379(5) . ?
C6 C7 1.411(5) . ?
C6 C8 1.519(5) . ?
C8 C9 1.526(5) . ?
C8 O1 1.410(5) . ?
C8 O1A 1.428(8) . ?
C9 C10 1.365(6) . ?
C9 C14 1.373(6) . ?
C10 C11 1.390(6) . ?
C11 C12 1.356(7) . ?
C12 C13 1.367(7) . ?
C13 C14 1.394(6) . ?
C15 C16 1.377(5) . ?
C15 C20 1.396(5) . ?
C16 C17 1.384(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.378(6) . ?
C19 C20 1.376(5) . ?
C21 C22 1.390(5) . ?
C21 C26 1.383(5) . ?
C22 C23 1.376(6) . ?
C23 C24 1.373(6) . ?
C24 C25 1.375(6) . ?
C25 C26 1.371(6) . ?
C27 C28 1.393(5) . ?
C27 C32 1.388(5) . ?
C28 C29 1.383(5) . ?
C29 C30 1.383(5) . ?
C30 C31 1.367(6) . ?
C31 C32 1.391(5) . ?
C33 C34 1.393(5) . ?
C33 C38 1.384(6) . ?
C34 C35 1.378(5) . ?
C35 C36 1.363(6) . ?
C36 C37 1.391(7) . ?
C37 C38 1.402(5) . ?
C39 C40 1.381(5) . ?
C39 C44 1.394(5) . ?
C40 C41 1.387(6) . ?
C41 C42 1.365(7) . ?
C42 C43 1.359(7) . ?
C43 C44 1.378(6) . ?
C45 C46 1.396(5) . ?
C45 C50 1.393(5) . ?
C46 C47 1.370(5) . ?
C47 C48 1.380(6) . ?
C48 C49 1.389(6) . ?
C49 C50 1.373(6) . ?
C51 C52 1.381(6) . ?
C51 C56 1.388(6) . ?
C52 C53 1.385(6) . ?
C53 C54 1.361(7) . ?
C54 C55 1.366(7) . ?
C55 C56 1.397(6) . ?
C57 C58 1.395(6) . ?
C57 C62 1.384(6) . ?
C58 C59 1.380(6) . ?
C59 C60 1.356(8) . ?
C60 C61 1.373(8) . ?
C61 C62 1.393(6) . ?
C63 C64 1.390(5) . ?
C63 C68 1.392(5) . ?
C64 C65 1.362(5) . ?
C65 C66 1.370(5) . ?
C66 C67 1.366(6) . ?
C67 C68 1.387(6) . ?
Cl1S C1S 1.774(6) . ?
Cl2S C1S 1.729(5) . ?
Cl3S C1S 1.724(5) . ?
Cl4S C2SA 1.735(12) . ?
Cl5S C2SA 1.754(14) . ?
Cl6S C2SA 1.711(12) . ?
Cl3 C2SB 1.746(17) . ?
Cl4 C2SB 1.693(15) . ?
Cl5 C2SB 1.725(15) . ?
