#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/62/4066262.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_4066262
loop_
_publ_author_name
'Johns, Paul M.'
'Roper, Warren R.'
'Woodgate, Scott D.'
'Wright, L. James'
_publ_section_title
;
 Thermal Rearrangement of Osmabenzenes to Osmium Cyclopentadienyl
 Complexes†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5358
_journal_paper_doi               10.1021/om1003754
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C43 H37 O Os P2 S 1+, C2 O2 F3 1-, 0.5(C7)'
_chemical_formula_sum            'C48.5 H37 F3 O3 Os P2 S'
_chemical_formula_weight         1008.98
_chemical_name_common            'compound 4d'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.7210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.33680(10)
_cell_length_b                   30.8905(3)
_cell_length_c                   13.78020(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      1.32
_cell_volume                     4323.33(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8438
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_T_max  0.795483
_exptl_absorpt_correction_T_min  0.643484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.00040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8438
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0428
_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)+(0.0000P)²+8.2985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                6473
_reflns_number_total             8438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1003754_si_001.cif
_cod_data_source_block           compound_4d
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C48.50 H37 F3 O3 Os P2 S'
_cod_database_code               4066262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Os Os 0.05370(2) 0.114733(6) 0.043296(16) 0.02309(8) Uani 1 1 d .
S1 S 0.21945(18) 0.04326(5) -0.11438(14) 0.0508(5) Uani 1 1 d .
P1 P 0.00201(13) 0.14628(4) 0.18684(11) 0.0234(3) Uani 1 1 d .
P2 P -0.04078(14) 0.16757(4) -0.07288(11) 0.0256(3) Uani 1 1 d .
O1 O 0.3289(4) 0.15125(14) 0.0991(4) 0.0492(12) Uani 1 1 d .
C7 C 0.2200(6) 0.13951(16) 0.0742(5) 0.0316(13) Uani 1 1 d .
C1 C 0.1069(6) 0.05225(16) -0.0351(5) 0.0328(14) Uani 1 1 d .
C2 C -0.0298(6) 0.06252(16) -0.0692(5) 0.0338(14) Uani 1 1 d .
H2A H -0.0729 0.0677 -0.1394 0.041 Uiso 1 1 calc R
C3 C -0.0950(6) 0.06023(16) 0.0126(5) 0.0339(14) Uani 1 1 d .
H3A H -0.1921 0.0629 0.0099 0.041 Uiso 1 1 calc R
C4 C 0.0017(6) 0.04995(16) 0.0988(5) 0.0340(14) Uani 1 1 d .
H4A H -0.0173 0.0441 0.1661 0.041 Uiso 1 1 calc R
C5 C 0.1260(6) 0.04547(16) 0.0708(4) 0.0318(13) Uani 1 1 d .
H5A H 0.2096 0.0362 0.1147 0.038 Uiso 1 1 calc R
C6 C 0.3713(7) 0.0397(3) -0.0260(7) 0.081(3) Uani 1 1 d .
H6A H 0.4444 0.0345 -0.0608 0.121 Uiso 1 1 calc R
H6B H 0.3658 0.0157 0.0197 0.121 Uiso 1 1 calc R
H6C H 0.3863 0.0669 0.0111 0.121 Uiso 1 1 calc R
C11 C -0.1376(5) 0.11970(16) 0.2277(4) 0.0278(12) Uani 1 1 d .
C12 C -0.1245(6) 0.09835(18) 0.3184(5) 0.0351(14) Uani 1 1 d .
H12A H -0.0417 0.0979 0.3620 0.042 Uiso 1 1 calc R
C13 C -0.2323(7) 0.07775(19) 0.3451(6) 0.0488(18) Uani 1 1 d .
H13A H -0.2225 0.0636 0.4072 0.059 Uiso 1 1 calc R
C14 C -0.3535(6) 0.0775(2) 0.2826(6) 0.0502(19) Uani 1 1 d .
H14A H -0.4264 0.0630 0.3007 0.060 Uiso 1 1 calc R
C15 C -0.3667(6) 0.0988(2) 0.1933(6) 0.0505(18) Uani 1 1 d .
H15A H -0.4504 0.0996 0.1508 0.061 Uiso 1 1 calc R
C16 C -0.2594(5) 0.11948(19) 0.1635(5) 0.0382(14) Uani 1 1 d .
H16A H -0.2696 0.1331 0.1008 0.046 Uiso 1 1 calc R
C21 C -0.0377(5) 0.20448(16) 0.1899(4) 0.0269(12) Uani 1 1 d .
C22 C -0.1537(6) 0.21974(18) 0.2139(5) 0.0385(15) Uani 1 1 d .
H22A H -0.2175 0.1999 0.2284 0.046 Uiso 1 1 calc R
C23 C -0.1777(6) 0.26480(19) 0.2167(5) 0.0434(16) Uani 1 1 d .
H23A H -0.2578 0.2751 0.2327 0.052 Uiso 1 1 calc R
C24 C -0.0850(7) 0.29354(19) 0.1965(5) 0.0479(18) Uani 1 1 d .
H24A H -0.1010 0.3238 0.1986 0.057 Uiso 1 1 calc R
C25 C 0.0319(7) 0.27858(18) 0.1729(5) 0.0445(17) Uani 1 1 d .
H25A H 0.0954 0.2985 0.1580 0.053 Uiso 1 1 calc R
C26 C 0.0557(6) 0.23405(17) 0.1712(5) 0.0366(14) Uani 1 1 d .
H26A H 0.1369 0.2239 0.1569 0.044 Uiso 1 1 calc R
C31 C 0.1353(5) 0.14145(16) 0.2955(4) 0.0244(11) Uani 1 1 d .
C32 C 0.2251(5) 0.10723(17) 0.3045(4) 0.0326(13) Uani 1 1 d .
H32A H 0.2219 0.0874 0.2514 0.039 Uiso 1 1 calc R
C33 C 0.3191(6) 0.10177(19) 0.3900(5) 0.0403(15) Uani 1 1 d .
H33A H 0.3789 0.0782 0.3952 0.048 Uiso 1 1 calc R
C34 C 0.3257(6) 0.13102(19) 0.4686(5) 0.0400(15) Uani 1 1 d .
H34A H 0.3900 0.1276 0.5271 0.048 Uiso 1 1 calc R
C35 C 0.2372(6) 0.16476(18) 0.4596(5) 0.0386(15) Uani 1 1 d .
H35A H 0.2410 0.1847 0.5125 0.046 Uiso 1 1 calc R
C36 C 0.1430(6) 0.17017(17) 0.3750(4) 0.0340(14) Uani 1 1 d .
H36A H 0.0828 0.1936 0.3708 0.041 Uiso 1 1 calc R
C41 C -0.2155(5) 0.17655(17) -0.0703(4) 0.0292(12) Uani 1 1 d .
C42 C -0.2587(6) 0.21360(18) -0.0282(5) 0.0349(14) Uani 1 1 d .
H42A H -0.1977 0.2360 -0.0054 0.042 Uiso 1 1 calc R
C43 C -0.3900(6) 0.2182(2) -0.0191(5) 0.0447(16) Uani 1 1 d .
H43A H -0.4187 0.2437 0.0091 0.054 Uiso 1 1 calc R
C44 C -0.4795(6) 0.1848(2) -0.0523(5) 0.0503(18) Uani 1 1 d .
H44A H -0.5692 0.1876 -0.0464 0.060 Uiso 1 1 calc R
C45 C -0.4373(6) 0.1474(2) -0.0937(5) 0.0457(17) Uani 1 1 d .
H45A H -0.4982 0.1250 -0.1170 0.055 Uiso 1 1 calc R
C46 C -0.3060(6) 0.14310(18) -0.1009(5) 0.0359(14) Uani 1 1 d .
H46A H -0.2767 0.1172 -0.1268 0.043 Uiso 1 1 calc R
C51 C -0.0330(6) 0.15081(17) -0.2008(4) 0.0310(13) Uani 1 1 d .
C52 C -0.1427(7) 0.1501(2) -0.2775(5) 0.0476(17) Uani 1 1 d .
H52A H -0.2277 0.1567 -0.2645 0.057 Uiso 1 1 calc R
C53 C -0.1267(8) 0.1396(2) -0.3735(5) 0.0549(19) Uani 1 1 d .
H53A H -0.2014 0.1387 -0.4254 0.066 Uiso 1 1 calc R
C54 C -0.0044(8) 0.1305(2) -0.3934(5) 0.056(2) Uani 1 1 d .
H54A H 0.0058 0.1239 -0.4589 0.067 Uiso 1 1 calc R
C55 C 0.1052(7) 0.1310(2) -0.3167(5) 0.0508(18) Uani 1 1 d .
H55A H 0.1902 0.1246 -0.3299 0.061 Uiso 1 1 calc R
C56 C 0.0897(6) 0.14063(17) -0.2215(4) 0.0339(13) Uani 1 1 d .
H56A H 0.1642 0.1403 -0.1695 0.041 Uiso 1 1 calc R
C61 C 0.0259(5) 0.22270(16) -0.0819(4) 0.0290(13) Uani 1 1 d .
C62 C 0.1539(6) 0.23387(18) -0.0400(5) 0.0381(15) Uani 1 1 d .
H62A H 0.2075 0.2136 0.0012 0.046 Uiso 1 1 calc R
C63 C 0.2057(7) 0.27424(19) -0.0572(5) 0.0473(17) Uani 1 1 d .
H63A H 0.2944 0.2809 -0.0290 0.057 Uiso 1 1 calc R
C64 C 0.1286(7) 0.30463(19) -0.1152(6) 0.0490(18) Uani 1 1 d .
H64A H 0.1623 0.3327 -0.1241 0.059 Uiso 1 1 calc R
C65 C 0.0022(7) 0.2937(2) -0.1597(5) 0.0487(18) Uani 1 1 d .
H65A H -0.0507 0.3141 -0.2006 0.058 Uiso 1 1 calc R
C66 C -0.0489(6) 0.25297(18) -0.1455(5) 0.0396(15) Uani 1 1 d .
H66A H -0.1349 0.2455 -0.1789 0.047 Uiso 1 1 calc R
C71 C 0.0348(7) 0.4541(2) 0.1839(6) 0.072(2) Uani 1 1 d D
C72 C 0.1218(5) 0.47635(15) 0.2628(4) 0.0263(12) Uani 1 1 d D
O2 O 0.1328(5) 0.51722(14) 0.2498(4) 0.0665(15) Uani 1 1 d .
O3 O 0.1443(6) 0.45817(17) 0.3430(5) 0.088(2) Uani 1 1 d .
F1 F -0.0025(10) 0.4725(3) 0.0988(5) 0.187(4) Uani 1 1 d D
F2 F -0.0803(7) 0.4411(4) 0.2008(6) 0.208(5) Uani 1 1 d D
F3 F 0.0818(9) 0.4172(3) 0.1577(7) 0.213(5) Uani 1 1 d D
C81 C 0.535(2) 0.5059(6) -0.0587(16) 0.069(5) Uani 0.50 1 d P
C82 C 0.591(4) 0.4768(7) 0.106(3) 0.123(12) Uani 0.50 1 d P
C83 C 0.6023(15) 0.4827(4) 0.0263(18) 0.105(5) Uani 1 1 d .
C84 C 0.635(4) 0.4889(10) -0.056(4) 0.132(15) Uani 0.50 1 d P
C85 C 0.551(3) 0.5134(5) -0.1459(14) 0.155(7) Uani 1 1 d .
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'
F F 0.0171 0.0103 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
C7 Os C4 124.0(2) . .
C7 Os C3 156.3(2) . .
C4 Os C3 37.2(2) . .
C7 Os C5 95.1(2) . .
C4 Os C5 36.5(2) . .
C3 Os C5 61.5(2) . .
C7 Os C2 131.4(2) . .
C4 Os C2 61.2(2) . .
C3 Os C2 36.3(2) . .
C5 Os C2 61.4(2) . .
C7 Os C1 99.2(2) . .
C4 Os C1 60.7(2) . .
C3 Os C1 60.5(2) . .
C5 Os C1 36.8(2) . .
C2 Os C1 36.28(19) . .
C7 Os P1 88.96(19) . .
C4 Os P1 88.66(16) . .
C3 Os P1 102.24(16) . .
C5 Os P1 111.59(16) . .
C2 Os P1 138.08(16) . .
C1 Os P1 147.53(15) . .
C7 Os P2 96.82(17) . .
C4 Os P2 138.69(15) . .
C3 Os P2 101.89(16) . .
C5 Os P2 147.47(16) . .
C2 Os P2 88.37(14) . .
C1 Os P2 111.17(16) . .
P1 Os P2 98.82(5) . .
C1 S1 C6 100.6(4) . .
C11 P1 C31 103.1(2) . .
C11 P1 C21 103.7(2) . .
C31 P1 C21 101.3(2) . .
C11 P1 Os 112.73(18) . .
C31 P1 Os 113.40(17) . .
C21 P1 Os 120.58(19) . .
C41 P2 C61 104.0(2) . .
C41 P2 C51 106.2(3) . .
C61 P2 C51 96.4(2) . .
C41 P2 Os 112.03(18) . .
C61 P2 Os 124.62(19) . .
C51 P2 Os 111.43(17) . .
O1 C7 Os 173.0(5) . .
C2 C1 C5 107.6(5) . .
C2 C1 S1 123.7(5) . .
C5 C1 S1 128.3(4) . .
C2 C1 Os 70.5(3) . .
C5 C1 Os 69.6(3) . .
S1 C1 Os 131.3(3) . .
C3 C2 C1 108.2(5) . .
C3 C2 Os 70.9(3) . .
C1 C2 Os 73.2(3) . .
C3 C2 H2A 125.8 . .
C1 C2 H2A 125.8 . .
Os C2 H2A 125.8 . .
C2 C3 C4 107.9(5) . .
C2 C3 Os 72.8(3) . .
C4 C3 Os 70.5(3) . .
C2 C3 H3A 126.0 . .
C4 C3 H3A 126.0 . .
Os C3 H3A 126.0 . .
C5 C4 C3 108.9(5) . .
C5 C4 Os 73.0(3) . .
C3 C4 Os 72.3(3) . .
C5 C4 H4A 125.4 . .
C3 C4 H4A 125.4 . .
Os C4 H4A 125.4 . .
C4 C5 C1 107.4(5) . .
C4 C5 Os 70.5(3) . .
C1 C5 Os 73.6(3) . .
C4 C5 H5A 126.2 . .
C1 C5 H5A 126.2 . .
Os C5 H5A 126.2 . .
S1 C6 H6A 109.5 . .
S1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
S1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C16 C11 C12 119.3(5) . .
C16 C11 P1 118.4(4) . .
C12 C11 P1 122.3(4) . .
C13 C12 C11 120.2(6) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C14 C13 C12 121.0(7) . .
C14 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
C15 C14 C13 118.8(6) . .
C15 C14 H14A 120.6 . .
C13 C14 H14A 120.6 . .
C14 C15 C16 121.6(6) . .
C14 C15 H15A 119.2 . .
C16 C15 H15A 119.2 . .
C11 C16 C15 119.0(6) . .
C11 C16 H16A 120.5 . .
C15 C16 H16A 120.5 . .
C22 C21 C26 118.9(5) . .
C22 C21 P1 122.9(4) . .
C26 C21 P1 118.1(4) . .
C21 C22 C23 120.4(6) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C24 C23 C22 119.8(6) . .
C24 C23 H23A 120.1 . .
C22 C23 H23A 120.1 . .
C23 C24 C25 120.2(5) . .
C23 C24 H24A 119.9 . .
C25 C24 H24A 119.9 . .
C24 C25 C26 119.7(6) . .
C24 C25 H25A 120.2 . .
C26 C25 H25A 120.2 . .
C21 C26 C25 120.9(6) . .
C21 C26 H26A 119.5 . .
C25 C26 H26A 119.5 . .
C32 C31 C36 118.0(5) . .
C32 C31 P1 121.1(4) . .
C36 C31 P1 120.6(4) . .
C33 C32 C31 120.9(5) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C32 C33 C34 120.2(5) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C35 C34 C33 118.8(6) . .
C35 C34 H34A 120.6 . .
C33 C34 H34A 120.6 . .
C34 C35 C36 121.3(6) . .
C34 C35 H35A 119.4 . .
C36 C35 H35A 119.4 . .
C35 C36 C31 120.8(5) . .
C35 C36 H36A 119.6 . .
C31 C36 H36A 119.6 . .
C42 C41 C46 118.8(5) . .
C42 C41 P2 121.7(4) . .
C46 C41 P2 119.1(4) . .
C41 C42 C43 121.0(6) . .
C41 C42 H42A 119.5 . .
C43 C42 H42A 119.5 . .
C42 C43 C44 119.3(6) . .
C42 C43 H43A 120.4 . .
C44 C43 H43A 120.4 . .
C45 C44 C43 120.3(6) . .
C45 C44 H44A 119.8 . .
C43 C44 H44A 119.8 . .
C46 C45 C44 119.6(6) . .
C46 C45 H45A 120.2 . .
C44 C45 H45A 120.2 . .
C45 C46 C41 121.0(6) . .
C45 C46 H46A 119.5 . .
C41 C46 H46A 119.5 . .
C56 C51 C52 119.0(6) . .
C56 C51 P2 117.6(4) . .
C52 C51 P2 123.4(5) . .
C51 C52 C53 119.7(6) . .
C51 C52 H52A 120.2 . .
C53 C52 H52A 120.2 . .
C54 C53 C52 120.7(7) . .
C54 C53 H53A 119.6 . .
C52 C53 H53A 119.6 . .
C53 C54 C55 119.6(6) . .
C53 C54 H54A 120.2 . .
C55 C54 H54A 120.2 . .
C56 C55 C54 119.9(7) . .
C56 C55 H55A 120.1 . .
C54 C55 H55A 120.1 . .
C55 C56 C51 121.1(6) . .
C55 C56 H56A 119.5 . .
C51 C56 H56A 119.5 . .
C62 C61 C66 117.7(5) . .
C62 C61 P2 122.7(4) . .
C66 C61 P2 118.9(4) . .
C61 C62 C63 121.3(6) . .
C61 C62 H62A 119.4 . .
C63 C62 H62A 119.4 . .
C64 C63 C62 120.4(6) . .
C64 C63 H63A 119.8 . .
C62 C63 H63A 119.8 . .
C65 C64 C63 119.1(6) . .
C65 C64 H64A 120.5 . .
C63 C64 H64A 120.5 . .
C64 C65 C66 120.8(6) . .
C64 C65 H65A 119.6 . .
C66 C65 H65A 119.6 . .
C65 C66 C61 120.5(6) . .
C65 C66 H66A 119.7 . .
C61 C66 H66A 119.7 . .
F1 C71 F3 101.3(8) . .
F1 C71 F2 99.7(8) . .
F3 C71 F2 100.2(8) . .
F1 C71 C72 120.5(6) . .
F3 C71 C72 114.1(6) . .
F2 C71 C72 117.8(7) . .
O3 C72 O2 124.8(5) . .
O3 C72 C71 116.5(5) . .
O2 C72 C71 114.9(5) . .
C84 C81 C85 81(3) . .
C84 C81 C83 57(3) . .
C85 C81 C83 137(3) . .
C84 C81 C82 156(3) . 3_665
C85 C81 C82 77(2) . 3_665
C83 C81 C82 144(3) . 3_665
C84 C81 C83 158(3) . 3_665
C85 C81 C83 120(2) . 3_665
C83 C81 C83 101.7(16) . 3_665
C82 C81 C83 43.4(18) 3_665 3_665
C84 C81 C81 111(4) . 3_665
C85 C81 C81 166(3) . 3_665
C83 C81 C81 54.7(15) . 3_665
C82 C81 C81 90(3) 3_665 3_665
C83 C81 C81 47.0(13) 3_665 3_665
C83 C82 C81 76(2) . 3_665
C83 C82 C85 123(3) . 3_665
C81 C82 C85 46.9(16) 3_665 3_665
C82 C83 C84 170(3) . .
C82 C83 C81 138(3) . .
C84 C83 C81 50.4(19) . .
C82 C83 C81 61(2) . 3_665
C84 C83 C81 128(2) . 3_665
C81 C83 C81 78.3(16) . 3_665
C81 C84 C83 73(3) . .
C81 C84 C85 53(3) . .
C83 C84 C85 126(3) . .
C81 C85 C84 46.6(15) . .
C81 C85 C82 56.1(18) . 3_665
C84 C85 C82 102(2) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os C7 1.857(6) .
Os C4 2.243(5) .
Os C3 2.266(5) .
Os C5 2.275(5) .
Os C2 2.292(5) .
Os C1 2.327(5) .
Os P1 2.3539(14) .
Os P2 2.3661(14) .
S1 C1 1.760(6) .
S1 C6 1.802(8) .
P1 C11 1.838(5) .
P1 C31 1.842(5) .
P1 C21 1.846(5) .
P2 C41 1.834(6) .
P2 C61 1.850(5) .
P2 C51 1.853(6) .
O1 C7 1.172(6) .
C1 C2 1.439(8) .
C1 C5 1.452(8) .
C2 C3 1.420(9) .
C2 H2A 1.0000 .
C3 C4 1.438(8) .
C3 H3A 1.0000 .
C4 C5 1.415(8) .
C4 H4A 1.0000 .
C5 H5A 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C11 C16 1.397(7) .
C11 C12 1.398(8) .
C12 C13 1.390(8) .
C12 H12A 0.9500 .
C13 C14 1.382(9) .
C13 H13A 0.9500 .
C14 C15 1.379(10) .
C14 H14A 0.9500 .
C15 C16 1.405(8) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C21 C22 1.384(8) .
C21 C26 1.388(8) .
C22 C23 1.416(8) .
C22 H22A 0.9500 .
C23 C24 1.372(9) .
C23 H23A 0.9500 .
C24 C25 1.388(9) .
C24 H24A 0.9500 .
C25 C26 1.398(8) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C31 C32 1.397(7) .
C31 C36 1.400(8) .
C32 C33 1.391(8) .
C32 H32A 0.9500 .
C33 C34 1.403(9) .
C33 H33A 0.9500 .
C34 C35 1.377(8) .
C34 H34A 0.9500 .
C35 C36 1.383(8) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C41 C42 1.393(7) .
C41 C46 1.405(8) .
C42 C43 1.393(8) .
C42 H42A 0.9500 .
C43 C44 1.406(9) .
C43 H43A 0.9500 .
C44 C45 1.394(9) .
C44 H44A 0.9500 .
C45 C46 1.385(8) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C51 C56 1.386(8) .
C51 C52 1.400(8) .
C52 C53 1.402(9) .
C52 H52A 0.9500 .
C53 C54 1.372(10) .
C53 H53A 0.9500 .
C54 C55 1.398(10) .
C54 H54A 0.9500 .
C55 C56 1.384(9) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C61 C62 1.385(8) .
C61 C66 1.410(8) .
C62 C63 1.394(8) .
C62 H62A 0.9500 .
C63 C64 1.385(9) .
C63 H63A 0.9500 .
C64 C65 1.378(9) .
C64 H64A 0.9500 .
C65 C66 1.392(8) .
C65 H65A 0.9500 .
C66 H66A 0.9500 .
C71 F1 1.297(7) .
C71 F3 1.314(7) .
C71 F2 1.316(7) .
C71 C72 1.450(8) .
C72 O3 1.223(7) .
C72 O2 1.283(6) .
C81 C84 1.16(4) .
C81 C85 1.27(2) .
C81 C83 1.44(3) .
C81 C82 1.44(4) 3_665
C81 C83 1.60(3) 3_665
C81 C81 1.92(5) 3_665
C82 C83 1.14(3) .
C82 C81 1.44(4) 3_665
C82 C85 1.69(5) 3_665
C83 C84 1.25(4) .
C83 C81 1.60(3) 3_665
C84 C85 1.57(5) .
C85 C82 1.69(5) 3_665
