#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:10:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178638 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/49/4074949.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_4074949
loop_
_publ_author_name
'Clark, George R.'
'Johns, Paul M.'
'Roper, Warren R.'
'Wright, L. James'
_publ_section_title
;
 An Osmabenzofuran from Reaction between Os(PhC⋮CPh)(CS)(PPh3)2and
 Methyl Propiolate and the C-Protonation of this Compound to Form a
 Tethered Osmabenzene
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1771
_journal_paper_doi               10.1021/om0510371
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C59 H47 Br O4 Os P2 S'
_chemical_formula_sum            'C59 H47 Br O4 Os P2 S'
_chemical_formula_weight         1184.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.645(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4854(1)
_cell_length_b                   19.5854(3)
_cell_length_c                   13.1111(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    84(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      1.89
_cell_volume                     5439.17(12)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      84(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11184
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.7389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+5.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                8221
_reflns_number_total             11184
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om0510371si20051204_031007.cif
_cod_data_source_block           pmj213sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4074949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Os Os 0.266101(7) 0.496166(8) 0.199380(12) 0.01190(5) Uani 1 1 d .
Br Br 0.08457(2) 0.63510(3) 0.07501(5) 0.03956(15) Uani 1 1 d .
S S 0.33143(6) 0.33648(6) 0.21801(10) 0.0274(3) Uani 1 1 d .
P1 P 0.27112(5) 0.49953(6) 0.01915(8) 0.0136(2) Uani 1 1 d .
P2 P 0.24381(5) 0.48365(6) 0.37306(8) 0.0157(2) Uani 1 1 d .
O1 O 0.16754(14) 0.45571(15) 0.1676(2) 0.0183(7) Uani 1 1 d .
O2 O 0.06791(14) 0.48991(17) 0.1161(3) 0.0310(8) Uani 1 1 d .
O3 O 0.15946(17) 0.72155(19) 0.2570(3) 0.0369(9) Uani 1 1 d .
O4 O 0.20116(16) 0.76265(17) 0.1251(3) 0.0351(9) Uani 1 1 d .
C1 C 0.34800(19) 0.5521(2) 0.2308(3) 0.0097(8) Uani 1 1 d .
C2 C 0.35151(19) 0.6227(2) 0.2232(3) 0.0126(9) Uani 1 1 d .
C3 C 0.2981(2) 0.6674(2) 0.2027(3) 0.0155(9) Uani 1 1 d .
H3 H 0.3087 0.7143 0.1991 0.019 Uiso 1 1 calc R
C4 C 0.2345(2) 0.6548(2) 0.1873(3) 0.0158(9) Uani 1 1 d .
C5 C 0.2100(2) 0.5865(2) 0.1741(3) 0.0153(9) Uani 1 1 d .
C6 C 0.1485(2) 0.5719(2) 0.1353(4) 0.0201(10) Uani 1 1 d .
C7 C 0.12874(19) 0.5019(3) 0.1395(3) 0.0211(9) Uani 1 1 d .
C8 C 0.30502(19) 0.4115(2) 0.2107(3) 0.0139(9) Uani 1 1 d .
C9 C 0.0476(2) 0.4204(3) 0.1306(4) 0.0362(13) Uani 1 1 d .
H9A H 0.0016 0.4174 0.1110 0.054 Uiso 1 1 calc R
H9B H 0.0598 0.4074 0.2034 0.054 Uiso 1 1 calc R
H9C H 0.0676 0.3894 0.0871 0.054 Uiso 1 1 calc R
C10 C 0.1937(2) 0.7152(2) 0.1929(4) 0.0221(10) Uani 1 1 d .
C11 C 0.1638(3) 0.8239(3) 0.1302(6) 0.0577(19) Uani 1 1 d .
H11A H 0.1722 0.8563 0.0771 0.087 Uiso 1 1 calc R
H11B H 0.1752 0.8449 0.1987 0.087 Uiso 1 1 calc R
H11C H 0.1189 0.8120 0.1183 0.087 Uiso 1 1 calc R
C12 C 0.40996(19) 0.5170(2) 0.2625(3) 0.0148(9) Uani 1 1 d .
C13 C 0.4597(2) 0.5260(2) 0.2079(4) 0.0205(10) Uani 1 1 d .
H13 H 0.4537 0.5533 0.1472 0.025 Uiso 1 1 calc R
C14 C 0.5179(2) 0.4957(3) 0.2413(4) 0.0310(11) Uani 1 1 d .
H14 H 0.5511 0.5011 0.2023 0.037 Uiso 1 1 calc R
C15 C 0.5275(2) 0.4580(3) 0.3299(5) 0.0424(15) Uani 1 1 d .
H15 H 0.5678 0.4385 0.3537 0.051 Uiso 1 1 calc R
C16 C 0.4787(2) 0.4482(3) 0.3855(4) 0.0331(13) Uani 1 1 d .
H16 H 0.4855 0.4220 0.4473 0.040 Uiso 1 1 calc R
C17 C 0.4200(2) 0.4768(2) 0.3504(4) 0.0212(10) Uani 1 1 d .
H17 H 0.3862 0.4687 0.3873 0.025 Uiso 1 1 calc R
C18 C 0.41170(19) 0.6630(2) 0.2536(3) 0.0129(9) Uani 1 1 d .
C19 C 0.4487(2) 0.6569(2) 0.3516(3) 0.0199(10) Uani 1 1 d .
H19 H 0.4393 0.6224 0.3977 0.024 Uiso 1 1 calc R
C20 C 0.4988(2) 0.7005(2) 0.3818(4) 0.0238(11) Uani 1 1 d .
H20 H 0.5232 0.6963 0.4490 0.029 Uiso 1 1 calc R
C21 C 0.5140(2) 0.7507(2) 0.3151(4) 0.0230(11) Uani 1 1 d .
H21 H 0.5487 0.7804 0.3361 0.028 Uiso 1 1 calc R
C22 C 0.4783(2) 0.7567(2) 0.2185(4) 0.0224(10) Uani 1 1 d .
H22 H 0.4882 0.7909 0.1724 0.027 Uiso 1 1 calc R
C23 C 0.4277(2) 0.7131(2) 0.1878(3) 0.0171(9) Uani 1 1 d .
H23 H 0.4036 0.7177 0.1205 0.021 Uiso 1 1 calc R
C31 C 0.1944(2) 0.4785(2) -0.0582(3) 0.0195(10) Uani 1 1 d .
C32 C 0.1700(2) 0.4147(3) -0.0410(4) 0.0263(11) Uani 1 1 d .
H32 H 0.1934 0.3846 0.0078 0.032 Uiso 1 1 calc R
C33 C 0.1119(3) 0.3946(3) -0.0941(4) 0.0379(14) Uani 1 1 d .
H33 H 0.0960 0.3506 -0.0823 0.045 Uiso 1 1 calc R
C34 C 0.0769(3) 0.4376(3) -0.1636(5) 0.0484(16) Uani 1 1 d .
H34 H 0.0361 0.4243 -0.1975 0.058 Uiso 1 1 calc R
C35 C 0.1013(2) 0.5001(3) -0.1841(4) 0.0435(14) Uani 1 1 d .
H35 H 0.0779 0.5293 -0.2343 0.052 Uiso 1 1 calc R
C36 C 0.1601(2) 0.5208(3) -0.1315(4) 0.0283(12) Uani 1 1 d .
H36 H 0.1767 0.5640 -0.1461 0.034 Uiso 1 1 calc R
C41 C 0.2965(2) 0.5804(2) -0.0302(3) 0.0188(10) Uani 1 1 d .
C42 C 0.2585(2) 0.6382(2) -0.0400(3) 0.0206(10) Uani 1 1 d .
H42 H 0.2173 0.6358 -0.0228 0.025 Uiso 1 1 calc R
C43 C 0.2800(3) 0.6992(2) -0.0744(3) 0.0260(11) Uani 1 1 d .
H43 H 0.2532 0.7381 -0.0821 0.031 Uiso 1 1 calc R
C44 C 0.3397(3) 0.7039(3) -0.0973(3) 0.0321(13) Uani 1 1 d .
H44 H 0.3543 0.7460 -0.1205 0.039 Uiso 1 1 calc R
C45 C 0.3786(2) 0.6477(2) -0.0868(3) 0.0250(11) Uani 1 1 d .
H45 H 0.4203 0.6513 -0.1016 0.030 Uiso 1 1 calc R
C46 C 0.3572(2) 0.5858(2) -0.0548(3) 0.0195(10) Uani 1 1 d .
H46 H 0.3839 0.5469 -0.0495 0.023 Uiso 1 1 calc R
C51 C 0.3217(2) 0.4391(2) -0.0346(3) 0.0169(9) Uani 1 1 d .
C52 C 0.3046(2) 0.4170(2) -0.1374(3) 0.0236(10) Uani 1 1 d .
H52 H 0.2648 0.4296 -0.1759 0.028 Uiso 1 1 calc R
C53 C 0.3453(2) 0.3773(3) -0.1825(4) 0.0304(12) Uani 1 1 d .
H53 H 0.3331 0.3622 -0.2519 0.037 Uiso 1 1 calc R
C54 C 0.4037(3) 0.3591(3) -0.1278(4) 0.0325(12) Uani 1 1 d .
H54 H 0.4318 0.3324 -0.1600 0.039 Uiso 1 1 calc R
C55 C 0.4209(2) 0.3798(2) -0.0266(4) 0.0275(11) Uani 1 1 d .
H55 H 0.4607 0.3667 0.0114 0.033 Uiso 1 1 calc R
C56 C 0.3799(2) 0.4201(2) 0.0204(3) 0.0195(10) Uani 1 1 d .
H56 H 0.3920 0.4344 0.0901 0.023 Uiso 1 1 calc R
C61 C 0.1614(2) 0.5032(3) 0.3837(3) 0.0231(10) Uani 1 1 d .
C62 C 0.1443(2) 0.5718(3) 0.3743(4) 0.0306(12) Uani 1 1 d .
H62 H 0.1748 0.6049 0.3631 0.037 Uiso 1 1 calc R
C63 C 0.0833(3) 0.5926(3) 0.3812(4) 0.0407(15) Uani 1 1 d .
H63 H 0.0723 0.6396 0.3746 0.049 Uiso 1 1 calc R
C64 C 0.0392(3) 0.5452(4) 0.3974(4) 0.0474(17) Uani 1 1 d .
H64 H -0.0025 0.5593 0.4019 0.057 Uiso 1 1 calc R
C65 C 0.0550(3) 0.4769(4) 0.4074(4) 0.0445(16) Uani 1 1 d .
H65 H 0.0241 0.4441 0.4175 0.053 Uiso 1 1 calc R
C66 C 0.1160(2) 0.4567(3) 0.4024(4) 0.0310(12) Uani 1 1 d .
H66 H 0.1271 0.4099 0.4120 0.037 Uiso 1 1 calc R
C71 C 0.2574(2) 0.3956(2) 0.4176(3) 0.0187(10) Uani 1 1 d .
C72 C 0.2201(2) 0.3438(2) 0.3645(4) 0.0272(11) Uani 1 1 d .
H72 H 0.1864 0.3553 0.3105 0.033 Uiso 1 1 calc R
C73 C 0.2320(3) 0.2758(3) 0.3905(4) 0.0369(13) Uani 1 1 d .
H73 H 0.2057 0.2409 0.3562 0.044 Uiso 1 1 calc R
C74 C 0.2823(3) 0.2592(3) 0.4665(4) 0.0378(14) Uani 1 1 d .
H74 H 0.2910 0.2127 0.4838 0.045 Uiso 1 1 calc R
C75 C 0.3201(2) 0.3099(3) 0.5175(4) 0.0302(12) Uani 1 1 d .
H75 H 0.3547 0.2981 0.5696 0.036 Uiso 1 1 calc R
C76 C 0.3076(2) 0.3771(2) 0.4931(4) 0.0241(11) Uani 1 1 d .
H76 H 0.3339 0.4116 0.5286 0.029 Uiso 1 1 calc R
C81 C 0.2807(2) 0.5358(2) 0.4814(3) 0.0171(9) Uani 1 1 d .
C82 C 0.2702(2) 0.5203(2) 0.5818(3) 0.0238(11) Uani 1 1 d .
H82 H 0.2484 0.4798 0.5945 0.029 Uiso 1 1 calc R
C83 C 0.2920(2) 0.5651(3) 0.6625(4) 0.0268(11) Uani 1 1 d .
H83 H 0.2854 0.5548 0.7307 0.032 Uiso 1 1 calc R
C84 C 0.3231(2) 0.6238(2) 0.6443(3) 0.0235(11) Uani 1 1 d .
H84 H 0.3381 0.6538 0.7000 0.028 Uiso 1 1 calc R
C85 C 0.3328(2) 0.6395(2) 0.5462(3) 0.0206(10) Uani 1 1 d .
H85 H 0.3537 0.6806 0.5337 0.025 Uiso 1 1 calc R
C86 C 0.3119(2) 0.5950(2) 0.4651(3) 0.0190(10) Uani 1 1 d .
H86 H 0.3192 0.6058 0.3975 0.023 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C8 Os C1 95.84(17) y
C8 Os C5 171.86(17) y
C1 Os C5 91.80(16) y
C8 Os O1 95.65(15) y
C1 Os O1 168.39(13) y
C5 Os O1 76.82(13) y
C8 Os P1 90.53(12) y
C1 Os P1 90.25(10) y
C5 Os P1 86.63(11) y
O1 Os P1 91.36(8) y
C8 Os P2 89.53(12) y
C1 Os P2 99.41(11) y
C5 Os P2 91.98(11) y
O1 Os P2 78.96(8) y
P1 Os P2 170.28(4) y
C51 P1 C41 101.2(2) ?
C51 P1 C31 100.3(2) ?
C41 P1 C31 107.0(2) ?
C51 P1 Os 119.54(14) ?
C41 P1 Os 116.13(14) ?
C31 P1 Os 110.87(15) ?
C81 P2 C71 104.8(2) ?
C81 P2 C61 97.1(2) ?
C71 P2 C61 106.0(2) ?
C81 P2 Os 123.30(15) ?
C71 P2 Os 110.51(14) ?
C61 P2 Os 113.28(14) ?
C7 O1 Os 111.4(3) y
C7 O2 C9 116.6(4) ?
C10 O4 C11 115.0(4) ?
C2 C1 C12 115.0(4) ?
C2 C1 Os 124.8(3) y
C12 C1 Os 120.2(3) ?
C1 C2 C3 124.7(4) y
C1 C2 C18 123.7(4) ?
C3 C2 C18 110.8(4) ?
C4 C3 C2 131.7(4) y
C4 C3 H3 114.1 ?
C2 C3 H3 114.1 ?
C3 C4 C5 121.5(4) y
C3 C4 C10 115.7(4) ?
C5 C4 C10 122.7(4) ?
C6 C5 C4 123.6(4) y
C6 C5 Os 111.7(3) y
C4 C5 Os 124.5(3) y
C5 C6 C7 117.4(4) y
C5 C6 Br 126.9(4) y
C7 C6 Br 115.7(3) y
O1 C7 O2 122.0(4) ?
O1 C7 C6 121.1(4) y
O2 C7 C6 116.8(4) ?
S C8 Os 174.4(3) y
O2 C9 H9A 109.5 ?
O2 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
O2 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
O3 C10 O4 123.5(4) ?
O3 C10 C4 123.4(4) ?
O4 C10 C4 113.0(4) ?
O4 C11 H11A 109.5 ?
O4 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
O4 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C17 C12 C13 118.4(4) ?
C17 C12 C1 120.1(4) ?
C13 C12 C1 121.5(4) ?
C14 C13 C12 120.8(4) ?
C14 C13 H13 119.6 ?
C12 C13 H13 119.6 ?
C15 C14 C13 120.0(5) ?
C15 C14 H14 120.0 ?
C13 C14 H14 120.0 ?
C14 C15 C16 120.3(5) ?
C14 C15 H15 119.9 ?
C16 C15 H15 119.9 ?
C15 C16 C17 119.7(5) ?
C15 C16 H16 120.1 ?
C17 C16 H16 120.1 ?
C12 C17 C16 120.8(4) ?
C12 C17 H17 119.6 ?
C16 C17 H17 119.6 ?
C23 C18 C19 118.0(4) ?
C23 C18 C2 119.8(4) ?
C19 C18 C2 121.8(4) ?
C20 C19 C18 120.4(4) ?
C20 C19 H19 119.8 ?
C18 C19 H19 119.8 ?
C19 C20 C21 120.7(4) ?
C19 C20 H20 119.6 ?
C21 C20 H20 119.6 ?
C22 C21 C20 119.2(4) ?
C22 C21 H21 120.4 ?
C20 C21 H21 120.4 ?
C21 C22 C23 120.3(4) ?
C21 C22 H22 119.9 ?
C23 C22 H22 119.9 ?
C22 C23 C18 121.3(4) ?
C22 C23 H23 119.4 ?
C18 C23 H23 119.4 ?
C36 C31 C32 118.7(4) ?
C36 C31 P1 125.1(4) ?
C32 C31 P1 116.3(3) ?
C33 C32 C31 120.6(5) ?
C33 C32 H32 119.7 ?
C31 C32 H32 119.7 ?
C34 C33 C32 120.7(5) ?
C34 C33 H33 119.7 ?
C32 C33 H33 119.7 ?
C33 C34 C35 119.5(5) ?
C33 C34 H34 120.3 ?
C35 C34 H34 120.3 ?
C34 C35 C36 120.4(5) ?
C34 C35 H35 119.8 ?
C36 C35 H35 119.8 ?
C31 C36 C35 120.2(5) ?
C31 C36 H36 119.9 ?
C35 C36 H36 119.9 ?
C42 C41 C46 118.3(4) ?
C42 C41 P1 122.2(4) ?
C46 C41 P1 119.4(3) ?
C43 C42 C41 120.7(5) ?
C43 C42 H42 119.7 ?
C41 C42 H42 119.7 ?
C44 C43 C42 120.4(5) ?
C44 C43 H43 119.8 ?
C42 C43 H43 119.8 ?
C43 C44 C45 120.0(5) ?
C43 C44 H44 120.0 ?
C45 C44 H44 120.0 ?
C44 C45 C46 120.2(5) ?
C44 C45 H45 119.9 ?
C46 C45 H45 119.9 ?
C45 C46 C41 120.4(5) ?
C45 C46 H46 119.8 ?
C41 C46 H46 119.8 ?
C56 C51 C52 119.0(4) ?
C56 C51 P1 121.1(3) ?
C52 C51 P1 119.6(3) ?
C53 C52 C51 120.3(5) ?
C53 C52 H52 119.8 ?
C51 C52 H52 119.8 ?
C52 C53 C54 120.6(5) ?
C52 C53 H53 119.7 ?
C54 C53 H53 119.7 ?
C55 C54 C53 119.8(5) ?
C55 C54 H54 120.1 ?
C53 C54 H54 120.1 ?
C54 C55 C56 120.1(5) ?
C54 C55 H55 120.0 ?
C56 C55 H55 120.0 ?
C51 C56 C55 120.2(4) ?
C51 C56 H56 119.9 ?
C55 C56 H56 119.9 ?
C66 C61 C62 117.9(4) ?
C66 C61 P2 126.2(4) ?
C62 C61 P2 115.9(4) ?
C63 C62 C61 121.0(5) ?
C63 C62 H62 119.5 ?
C61 C62 H62 119.5 ?
C64 C63 C62 119.7(6) ?
C64 C63 H63 120.1 ?
C62 C63 H63 120.1 ?
C63 C64 C65 120.4(5) ?
C63 C64 H64 119.8 ?
C65 C64 H64 119.8 ?
C64 C65 C66 119.6(6) ?
C64 C65 H65 120.2 ?
C66 C65 H65 120.2 ?
C65 C66 C61 121.4(5) ?
C65 C66 H66 119.3 ?
C61 C66 H66 119.3 ?
C76 C71 C72 118.5(4) ?
C76 C71 P2 122.6(4) ?
C72 C71 P2 118.5(3) ?
C73 C72 C71 120.3(5) ?
C73 C72 H72 119.8 ?
C71 C72 H72 119.8 ?
C74 C73 C72 119.6(5) ?
C74 C73 H73 120.2 ?
C72 C73 H73 120.2 ?
C73 C74 C75 120.4(5) ?
C73 C74 H74 119.8 ?
C75 C74 H74 119.8 ?
C76 C75 C74 120.1(5) ?
C76 C75 H75 120.0 ?
C74 C75 H75 120.0 ?
C75 C76 C71 121.1(5) ?
C75 C76 H76 119.5 ?
C71 C76 H76 119.5 ?
C86 C81 C82 119.2(4) ?
C86 C81 P2 120.8(3) ?
C82 C81 P2 119.4(3) ?
C83 C82 C81 119.2(4) ?
C83 C82 H82 120.4 ?
C81 C82 H82 120.4 ?
C84 C83 C82 120.5(4) ?
C84 C83 H83 119.8 ?
C82 C83 H83 119.8 ?
C83 C84 C85 120.4(4) ?
C83 C84 H84 119.8 ?
C85 C84 H84 119.8 ?
C84 C85 C86 119.7(4) ?
C84 C85 H85 120.1 ?
C86 C85 H85 120.1 ?
C81 C86 C85 120.9(4) ?
C81 C86 H86 119.5 ?
C85 C86 H86 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Os C8 1.853(4) y
Os C1 2.055(4) y
Os C5 2.135(4) y
Os O1 2.234(3) y
Os P1 2.3844(10) y
Os P2 2.4167(11) y
Br C6 1.919(4) y
S C8 1.571(4) y
P1 C51 1.826(4) ?
P1 C41 1.829(5) ?
P1 C31 1.832(4) ?
P2 C81 1.821(4) ?
P2 C71 1.828(4) ?
P2 C61 1.840(4) ?
O1 C7 1.244(5) y
O2 C7 1.313(5) y
O2 C9 1.453(6) ?
O3 C10 1.212(6) ?
O4 C10 1.315(6) ?
O4 C11 1.452(6) ?
C1 C2 1.389(6) y
C1 C12 1.495(5) ?
C2 C3 1.433(6) y
C2 C18 1.510(6) ?
C3 C4 1.368(6) y
C3 H3 0.9500 ?
C4 C5 1.438(6) y
C4 C10 1.481(6) ?
C5 C6 1.363(6) y
C6 C7 1.438(6) y
C9 H9A 0.9800 ?
C9 H9B 0.9800 ?
C9 H9C 0.9800 ?
C11 H11A 0.9800 ?
C11 H11B 0.9800 ?
C11 H11C 0.9800 ?
C12 C17 1.382(6) ?
C12 C13 1.394(6) ?
C13 C14 1.388(6) ?
C13 H13 0.9500 ?
C14 C15 1.362(7) ?
C14 H14 0.9500 ?
C15 C16 1.386(8) ?
C15 H15 0.9500 ?
C16 C17 1.387(6) ?
C16 H16 0.9500 ?
C17 H17 0.9500 ?
C18 C23 1.387(6) ?
C18 C19 1.398(6) ?
C19 C20 1.380(6) ?
C19 H19 0.9500 ?
C20 C21 1.390(6) ?
C20 H20 0.9500 ?
C21 C22 1.371(7) ?
C21 H21 0.9500 ?
C22 C23 1.387(6) ?
C22 H22 0.9500 ?
C23 H23 0.9500 ?
C31 C36 1.384(7) ?
C31 C32 1.388(6) ?
C32 C33 1.381(7) ?
C32 H32 0.9500 ?
C33 C34 1.369(8) ?
C33 H33 0.9500 ?
C34 C35 1.376(8) ?
C34 H34 0.9500 ?
C35 C36 1.395(7) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C41 C42 1.389(6) ?
C41 C46 1.399(6) ?
C42 C43 1.384(6) ?
C42 H42 0.9500 ?
C43 C44 1.370(7) ?
C43 H43 0.9500 ?
C44 C45 1.375(7) ?
C44 H44 0.9500 ?
C45 C46 1.385(6) ?
C45 H45 0.9500 ?
C46 H46 0.9500 ?
C51 C56 1.385(6) ?
C51 C52 1.404(6) ?
C52 C53 1.375(6) ?
C52 H52 0.9500 ?
C53 C54 1.384(7) ?
C53 H53 0.9500 ?
C54 C55 1.378(7) ?
C54 H54 0.9500 ?
C55 C56 1.401(6) ?
C55 H55 0.9500 ?
C56 H56 0.9500 ?
C61 C66 1.386(7) ?
C61 C62 1.392(7) ?
C62 C63 1.390(7) ?
C62 H62 0.9500 ?
C63 C64 1.369(9) ?
C63 H63 0.9500 ?
C64 C65 1.380(9) ?
C64 H64 0.9500 ?
C65 C66 1.381(7) ?
C65 H65 0.9500 ?
C66 H66 0.9500 ?
C71 C76 1.386(6) ?
C71 C72 1.404(7) ?
C72 C73 1.387(7) ?
C72 H72 0.9500 ?
C73 C74 1.381(8) ?
C73 H73 0.9500 ?
C74 C75 1.382(7) ?
C74 H74 0.9500 ?
C75 C76 1.372(6) ?
C75 H75 0.9500 ?
C76 H76 0.9500 ?
C81 C86 1.373(6) ?
C81 C82 1.406(6) ?
C82 C83 1.394(6) ?
C82 H82 0.9500 ?
C83 C84 1.370(7) ?
C83 H83 0.9500 ?
C84 C85 1.372(6) ?
C84 H84 0.9500 ?
C85 C86 1.388(6) ?
C85 H85 0.9500 ?
C86 H86 0.9500 ?
