#------------------------------------------------------------------------------
#$Date: 2019-07-08 12:46:18 +0300 (Mon, 08 Jul 2019) $
#$Revision: 216840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552031.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_1552031
loop_
_publ_author_name
'Congqing Zhu'
'Shunhua Li'
'Ming Luo'
'Xiaoxi Zhou'
'Yufen Niu'
'Minglian Lin'
'Jun Zhu'
'Zexing Cao'
'Xin Lu'
'Tingbin Wen'
'Zhaoxiong Xie'
'Paul v. R. Schleyer'
'Haiping Xia'
_publ_section_title
;
 Stabilization of anti-aromatic and strained five-membered rings with a
 transition metal
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              698
_journal_page_last               703
_journal_paper_doi               10.1038/nchem.1690
_journal_volume                  5
_journal_year                    2013
_chemical_formula_moiety         'C63 H51 B Cl F4 O2 Os P3 S, C4.5H9Cl4.5'
_chemical_formula_sum            'C67.5 H60 B Cl5.5 F4 O2 Os P3 S'
_chemical_formula_weight         1500.11
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.416(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5010(3)
_cell_length_b                   11.5920(3)
_cell_length_c                   41.9630(10)
_cell_measurement_reflns_used    10561
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3057
_cell_measurement_theta_min      2.7795
_cell_volume                     6555.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            31151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3010
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11514
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0271P)²+32.6965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                9424
_reflns_number_total             11514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1690-s4.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C67.50 H60 B Cl5.50 F4 O2 Os P3 S'
_cod_database_code               1552031
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.18475(2) 0.49495(3) 0.394557(6) 0.01605(9) Uani 1 1 d . . .
P1 P 0.26580(14) 0.38013(16) 0.43616(4) 0.0157(4) Uani 1 1 d . . .
P2 P 0.08919(14) 0.59512(16) 0.35215(4) 0.0165(4) Uani 1 1 d . . .
P3 P 0.48733(14) 0.54975(17) 0.34640(4) 0.0175(4) Uani 1 1 d . . .
Cl1 Cl 0.19615(14) 0.66909(15) 0.42843(4) 0.0236(4) Uani 1 1 d . . .
S1 S 0.01996(14) 0.42869(16) 0.41581(4) 0.0211(4) Uani 1 1 d . . .
O1 O -0.0464(4) 0.1654(5) 0.38455(14) 0.0343(14) Uani 1 1 d . . .
O2 O 0.0524(4) 0.0927(4) 0.34805(13) 0.0294(13) Uani 1 1 d . . .
C1 C 0.3173(5) 0.5571(6) 0.38163(17) 0.0194(17) Uani 1 1 d . . .
H1A H 0.3424 0.6243 0.3911 0.023 Uiso 1 1 calc R . .
C2 C 0.3704(5) 0.5025(7) 0.35934(16) 0.0184(15) Uani 1 1 d . . .
C3 C 0.3219(5) 0.4034(6) 0.34678(16) 0.0175(16) Uani 1 1 d . . .
H3A H 0.3476 0.3580 0.3310 0.021 Uiso 1 1 calc R . .
C4 C 0.2339(5) 0.3800(6) 0.35984(15) 0.0122(14) Uani 1 1 d . . .
C5 C 0.1783(5) 0.2836(6) 0.35211(17) 0.0185(16) Uani 1 1 d . . .
H5A H 0.1959 0.2307 0.3368 0.022 Uiso 1 1 calc R . .
C6 C 0.0934(5) 0.2713(6) 0.36912(17) 0.0181(16) Uani 1 1 d . . .
C7 C 0.0864(5) 0.3672(6) 0.38921(16) 0.0172(16) Uani 1 1 d . . .
C8 C 0.0238(6) 0.1738(7) 0.36836(19) 0.0245(18) Uani 1 1 d . . .
C9 C -0.0042(7) -0.0126(7) 0.3474(2) 0.040(2) Uani 1 1 d . . .
H9A H 0.0216 -0.0647 0.3321 0.060 Uiso 1 1 calc R . .
H9B H -0.0724 0.0041 0.3414 0.060 Uiso 1 1 calc R . .
H9C H 0.0005 -0.0475 0.3682 0.060 Uiso 1 1 calc R . .
C111 C 0.1530(5) 0.7001(6) 0.32819(17) 0.0178(16) Uani 1 1 d . . .
C112 C 0.1305(6) 0.7146(6) 0.29579(18) 0.0223(17) Uani 1 1 d . . .
H11B H 0.0836 0.6671 0.2853 0.027 Uiso 1 1 calc R . .
C113 C 0.1776(6) 0.7996(6) 0.27896(19) 0.0270(19) Uani 1 1 d . . .
H11E H 0.1625 0.8085 0.2572 0.032 Uiso 1 1 calc R . .
C114 C 0.2464(6) 0.8707(6) 0.29434(19) 0.0276(19) Uani 1 1 d . . .
H11C H 0.2785 0.9269 0.2829 0.033 Uiso 1 1 calc R . .
C115 C 0.2675(6) 0.8588(6) 0.32630(19) 0.0256(18) Uani 1 1 d . . .
H11D H 0.3134 0.9078 0.3367 0.031 Uiso 1 1 calc R . .
C116 C 0.2214(6) 0.7746(6) 0.34351(18) 0.0235(18) Uani 1 1 d . . .
H11A H 0.2362 0.7677 0.3654 0.028 Uiso 1 1 calc R . .
C121 C 0.0351(5) 0.4912(6) 0.32291(17) 0.0198(15) Uani 1 1 d . . .
C122 C -0.0588(6) 0.4445(7) 0.3272(2) 0.0287(19) Uani 1 1 d . . .
H12A H -0.0958 0.4717 0.3436 0.034 Uiso 1 1 calc R . .
C123 C -0.0967(7) 0.3588(7) 0.3074(2) 0.038(2) Uani 1 1 d . . .
H12D H -0.1592 0.3285 0.3104 0.046 Uiso 1 1 calc R . .
C124 C -0.0420(7) 0.3176(7) 0.2830(2) 0.038(2) Uani 1 1 d . . .
H12E H -0.0674 0.2595 0.2695 0.046 Uiso 1 1 calc R . .
C125 C 0.0507(7) 0.3638(7) 0.2787(2) 0.036(2) Uani 1 1 d . . .
H12C H 0.0875 0.3363 0.2623 0.043 Uiso 1 1 calc R . .
C126 C 0.0900(6) 0.4498(6) 0.29844(18) 0.0261(18) Uani 1 1 d . . .
H12B H 0.1526 0.4797 0.2953 0.031 Uiso 1 1 calc R . .
C131 C -0.0204(6) 0.6790(6) 0.36318(18) 0.0221(17) Uani 1 1 d . . .
C132 C -0.0309(6) 0.7179(7) 0.39410(19) 0.0280(19) Uani 1 1 d . . .
H13A H 0.0161 0.6984 0.4103 0.034 Uiso 1 1 calc R . .
C133 C -0.1118(6) 0.7860(7) 0.4008(2) 0.034(2) Uani 1 1 d . . .
H13E H -0.1182 0.8130 0.4214 0.041 Uiso 1 1 calc R . .
C134 C -0.1825(6) 0.8136(7) 0.3770(2) 0.038(2) Uani 1 1 d . . .
H13B H -0.2371 0.8577 0.3818 0.046 Uiso 1 1 calc R . .
C135 C -0.1728(6) 0.7768(7) 0.3468(2) 0.035(2) Uani 1 1 d . . .
H13D H -0.2209 0.7961 0.3309 0.042 Uiso 1 1 calc R . .
C136 C -0.0915(6) 0.7103(6) 0.3392(2) 0.0282(19) Uani 1 1 d . . .
H13C H -0.0846 0.6868 0.3182 0.034 Uiso 1 1 calc R . .
C211 C 0.2518(6) 0.2252(6) 0.42813(18) 0.0237(18) Uani 1 1 d . . .
C212 C 0.1743(6) 0.1655(7) 0.44151(19) 0.0296(19) Uani 1 1 d . . .
H21B H 0.1337 0.2027 0.4554 0.036 Uiso 1 1 calc R . .
C213 C 0.1587(8) 0.0498(7) 0.4337(2) 0.044(2) Uani 1 1 d . . .
H21E H 0.1079 0.0092 0.4427 0.052 Uiso 1 1 calc R . .
C214 C 0.2174(9) -0.0039(9) 0.4132(2) 0.055(3) Uani 1 1 d . . .
H21A H 0.2073 -0.0816 0.4086 0.066 Uiso 1 1 calc R . .
C215 C 0.2917(8) 0.0554(8) 0.3991(2) 0.046(3) Uani 1 1 d . . .
H21C H 0.3308 0.0184 0.3848 0.056 Uiso 1 1 calc R . .
C216 C 0.3077(6) 0.1695(7) 0.40648(18) 0.0271(19) Uani 1 1 d . . .
H21D H 0.3570 0.2098 0.3967 0.033 Uiso 1 1 calc R . .
C221 C 0.2227(5) 0.3916(6) 0.47662(16) 0.0190(16) Uani 1 1 d . . .
C222 C 0.2598(6) 0.3141(7) 0.49981(18) 0.0236(18) Uani 1 1 d . . .
H22D H 0.3056 0.2584 0.4944 0.028 Uiso 1 1 calc R . .
C223 C 0.2294(6) 0.3189(7) 0.53067(17) 0.0287(19) Uani 1 1 d . . .
H22E H 0.2547 0.2665 0.5458 0.034 Uiso 1 1 calc R . .
C224 C 0.1618(6) 0.4008(7) 0.53912(18) 0.0265(19) Uani 1 1 d . . .
H22C H 0.1407 0.4032 0.5598 0.032 Uiso 1 1 calc R . .
C225 C 0.1259(6) 0.4791(6) 0.51665(17) 0.0250(18) Uani 1 1 d . . .
H22A H 0.0816 0.5359 0.5224 0.030 Uiso 1 1 calc R . .
C226 C 0.1554(5) 0.4742(6) 0.48538(17) 0.0209(17) Uani 1 1 d . . .
H22B H 0.1296 0.5267 0.4703 0.025 Uiso 1 1 calc R . .
C231 C 0.3985(6) 0.4059(7) 0.44481(17) 0.0216(17) Uani 1 1 d . . .
C232 C 0.4269(6) 0.5174(7) 0.45345(18) 0.0284(19) Uani 1 1 d . . .
H23A H 0.3797 0.5759 0.4530 0.034 Uiso 1 1 calc R . .
C233 C 0.5242(6) 0.5421(8) 0.4627(2) 0.038(2) Uani 1 1 d . . .
H23D H 0.5421 0.6165 0.4691 0.045 Uiso 1 1 calc R . .
C234 C 0.5948(6) 0.4569(8) 0.4625(2) 0.039(2) Uani 1 1 d . . .
H23C H 0.6608 0.4744 0.4680 0.047 Uiso 1 1 calc R . .
C235 C 0.5685(6) 0.3471(9) 0.4544(2) 0.041(2) Uani 1 1 d . . .
H23E H 0.6167 0.2898 0.4545 0.049 Uiso 1 1 calc R . .
C236 C 0.4700(6) 0.3196(8) 0.4457(2) 0.034(2) Uani 1 1 d . . .
H23B H 0.4524 0.2440 0.4405 0.041 Uiso 1 1 calc R . .
C311 C 0.5859(5) 0.4574(6) 0.36129(18) 0.0219(17) Uani 1 1 d . . .
C312 C 0.6764(6) 0.5032(8) 0.37324(19) 0.0329(19) Uani 1 1 d . . .
H31A H 0.6862 0.5826 0.3739 0.039 Uiso 1 1 calc R . .
C313 C 0.7512(6) 0.4288(9) 0.3840(2) 0.037(2) Uani 1 1 d . . .
H31D H 0.8107 0.4590 0.3927 0.044 Uiso 1 1 calc R . .
C314 C 0.7395(7) 0.3125(9) 0.3822(2) 0.043(2) Uani 1 1 d . . .
H31E H 0.7914 0.2639 0.3890 0.052 Uiso 1 1 calc R . .
C315 C 0.6508(7) 0.2669(8) 0.3703(2) 0.041(2) Uani 1 1 d . . .
H31C H 0.6426 0.1873 0.3692 0.049 Uiso 1 1 calc R . .
C316 C 0.5739(6) 0.3388(7) 0.3600(2) 0.032(2) Uani 1 1 d . . .
H31B H 0.5139 0.3075 0.3521 0.038 Uiso 1 1 calc R . .
C321 C 0.5132(5) 0.6948(6) 0.35987(18) 0.0218(17) Uani 1 1 d . . .
C322 C 0.5265(6) 0.7148(7) 0.39247(19) 0.030(2) Uani 1 1 d . . .
H32C H 0.5231 0.6543 0.4069 0.036 Uiso 1 1 calc R . .
C323 C 0.5450(7) 0.8272(8) 0.4032(2) 0.042(2) Uani 1 1 d . . .
H32D H 0.5549 0.8421 0.4249 0.050 Uiso 1 1 calc R . .
C324 C 0.5485(6) 0.9147(8) 0.3818(3) 0.045(3) Uani 1 1 d . . .
H32E H 0.5584 0.9897 0.3892 0.055 Uiso 1 1 calc R . .
C325 C 0.5379(6) 0.8953(7) 0.3499(2) 0.040(2) Uani 1 1 d . . .
H32B H 0.5421 0.9563 0.3357 0.047 Uiso 1 1 calc R . .
C326 C 0.5208(6) 0.7845(7) 0.3387(2) 0.033(2) Uani 1 1 d . . .
H32A H 0.5144 0.7706 0.3168 0.039 Uiso 1 1 calc R . .
C331 C 0.4778(6) 0.5463(6) 0.30367(19) 0.0239(18) Uani 1 1 d . . .
C332 C 0.3920(6) 0.5886(7) 0.28854(18) 0.0279(19) Uani 1 1 d . . .
H33C H 0.3419 0.6170 0.3007 0.034 Uiso 1 1 calc R . .
C333 C 0.3794(7) 0.5897(7) 0.25574(19) 0.035(2) Uani 1 1 d . . .
H33E H 0.3213 0.6182 0.2456 0.042 Uiso 1 1 calc R . .
C334 C 0.4549(7) 0.5474(8) 0.2381(2) 0.039(2) Uani 1 1 d . . .
H33D H 0.4474 0.5474 0.2159 0.047 Uiso 1 1 calc R . .
C335 C 0.5407(7) 0.5056(9) 0.2531(2) 0.045(2) Uani 1 1 d . . .
H33B H 0.5912 0.4786 0.2409 0.054 Uiso 1 1 calc R . .
C336 C 0.5532(6) 0.5030(8) 0.28628(19) 0.0351(19) Uani 1 1 d . . .
H33A H 0.6106 0.4729 0.2964 0.042 Uiso 1 1 calc R . .
B1 B 0.0983(7) 0.6444(8) 0.1976(2) 0.029(2) Uani 1 1 d . . .
F1 F 0.0787(4) 0.6281(4) 0.16513(11) 0.0450(14) Uani 1 1 d . . .
F2 F 0.0644(4) 0.5514(4) 0.21400(13) 0.0515(15) Uani 1 1 d . . .
F3 F 0.0511(4) 0.7451(4) 0.20655(12) 0.0422(13) Uani 1 1 d . . .
F4 F 0.1993(4) 0.6582(5) 0.20349(12) 0.0476(14) Uani 1 1 d . . .
C1S C 0.1423(13) -0.163(2) 0.5122(5) 0.196(11) Uani 1 1 d D . .
H1SA H 0.1797 -0.2325 0.5171 0.235 Uiso 1 1 calc R . .
H1SB H 0.1764 -0.1201 0.4962 0.235 Uiso 1 1 calc R . .
C2S C 0.1377(14) -0.092(2) 0.5411(5) 0.167(9) Uani 1 1 d D . .
H2SA H 0.1059 -0.1369 0.5572 0.200 Uiso 1 1 calc R . .
H2SB H 0.0964 -0.0254 0.5362 0.200 Uiso 1 1 calc R . .
Cl1A Cl 0.0248(2) -0.1985(3) 0.49712(8) 0.0797(10) Uani 1 1 d . . .
Cl2A Cl 0.2558(3) -0.0442(3) 0.55749(10) 0.1033(13) Uani 1 1 d . . .
C3S C 0.1670(8) 0.4716(10) 0.7725(3) 0.069(4) Uani 1 1 d . . .
H3SA H 0.1115 0.5177 0.7788 0.082 Uiso 1 1 calc R . .
H3SB H 0.2055 0.5182 0.7586 0.082 Uiso 1 1 calc R . .
C4S C 0.1293(7) 0.3707(11) 0.7550(3) 0.066(3) Uani 1 1 d . . .
H4SA H 0.0836 0.3957 0.7376 0.079 Uiso 1 1 calc R . .
H4SB H 0.0927 0.3228 0.7691 0.079 Uiso 1 1 calc R . .
Cl3A Cl 0.2418(2) 0.4349(3) 0.80682(7) 0.0697(9) Uani 1 1 d . . .
Cl4A Cl 0.2266(2) 0.2856(3) 0.73882(8) 0.0791(10) Uani 1 1 d . . .
C5S C 0.5470(15) 0.011(3) 0.5120(6) 0.104(9) Uani 0.50 1 d PDU . .
H5SA H 0.6023 -0.0297 0.5033 0.125 Uiso 0.50 1 calc PR . .
H5SB H 0.5337 -0.0281 0.5318 0.125 Uiso 0.50 1 calc PR . .
Cl5S Cl 0.5879(8) 0.1451(6) 0.52195(18) 0.127(4) Uani 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 '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'
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 Os1 C1 145.6(3) . .
C7 Os1 C4 71.8(3) . .
C1 Os1 C4 73.8(3) . .
C7 Os1 P1 86.7(2) . .
C1 Os1 P1 91.15(18) . .
C4 Os1 P1 90.19(17) . .
C7 Os1 P2 87.2(2) . .
C1 Os1 P2 94.16(18) . .
C4 Os1 P2 88.36(18) . .
P1 Os1 P2 173.87(7) . .
C7 Os1 Cl1 133.7(2) . .
C1 Os1 Cl1 80.7(2) . .
C4 Os1 Cl1 154.48(19) . .
P1 Os1 Cl1 91.41(6) . .
P2 Os1 Cl1 92.47(6) . .
C7 Os1 S1 39.7(2) . .
C1 Os1 S1 174.4(2) . .
C4 Os1 S1 111.49(19) . .
P1 Os1 S1 87.05(6) . .
P2 Os1 S1 87.94(6) . .
Cl1 Os1 S1 94.03(6) . .
C231 P1 C221 99.5(3) . .
C231 P1 C211 106.5(4) . .
C221 P1 C211 101.9(4) . .
C231 P1 Os1 116.8(2) . .
C221 P1 Os1 118.5(2) . .
C211 P1 Os1 111.8(2) . .
C111 P2 C121 104.5(3) . .
C111 P2 C131 101.4(3) . .
C121 P2 C131 102.7(3) . .
C111 P2 Os1 118.3(2) . .
C121 P2 Os1 110.4(2) . .
C131 P2 Os1 117.7(2) . .
C2 P3 C331 106.6(3) . .
C2 P3 C311 111.3(3) . .
C331 P3 C311 110.1(4) . .
C2 P3 C321 110.5(4) . .
C331 P3 C321 109.6(4) . .
C311 P3 C321 108.8(3) . .
C7 S1 Os1 51.0(2) . .
C8 O2 C9 115.7(6) . .
C2 C1 Os1 121.6(6) . .
C1 C2 C3 112.5(7) . .
C1 C2 P3 125.1(6) . .
C3 C2 P3 122.4(5) . .
C4 C3 C2 114.1(6) . .
C3 C4 C5 122.9(7) . .
C3 C4 Os1 117.9(5) . .
C5 C4 Os1 119.1(5) . .
C4 C5 C6 114.6(7) . .
C5 C6 C7 108.4(6) . .
C5 C6 C8 127.8(7) . .
C7 C6 C8 123.8(7) . .
C6 C7 S1 144.6(6) . .
C6 C7 Os1 126.0(5) . .
S1 C7 Os1 89.3(3) . .
O1 C8 O2 124.6(7) . .
O1 C8 C6 125.1(7) . .
O2 C8 C6 110.2(7) . .
C112 C111 C116 118.6(7) . .
C112 C111 P2 122.5(5) . .
C116 C111 P2 118.7(6) . .
C111 C112 C113 120.3(7) . .
C114 C113 C112 120.3(7) . .
C115 C114 C113 119.8(7) . .
C114 C115 C116 120.8(7) . .
C115 C116 C111 120.2(7) . .
C126 C121 C122 119.4(7) . .
C126 C121 P2 120.7(6) . .
C122 C121 P2 119.6(6) . .
C123 C122 C121 120.5(9) . .
C122 C123 C124 120.2(9) . .
C125 C124 C123 119.2(8) . .
C126 C125 C124 121.4(9) . .
C125 C126 C121 119.3(8) . .
C132 C131 C136 119.0(7) . .
C132 C131 P2 122.1(6) . .
C136 C131 P2 118.7(6) . .
C133 C132 C131 119.9(7) . .
C134 C133 C132 120.4(8) . .
C135 C134 C133 120.4(8) . .
C134 C135 C136 120.7(8) . .
C135 C136 C131 119.7(8) . .
C216 C211 C212 119.0(7) . .
C216 C211 P1 121.8(6) . .
C212 C211 P1 118.8(6) . .
C213 C212 C211 119.2(8) . .
C214 C213 C212 120.3(10) . .
C213 C214 C215 120.7(9) . .
C216 C215 C214 119.6(9) . .
C215 C216 C211 121.0(9) . .
C226 C221 C222 118.3(7) . .
C226 C221 P1 123.1(5) . .
C222 C221 P1 118.6(6) . .
C223 C222 C221 120.8(7) . .
C224 C223 C222 120.5(7) . .
C225 C224 C223 119.3(7) . .
C224 C225 C226 120.6(7) . .
C221 C226 C225 120.4(7) . .
C236 C231 C232 118.9(7) . .
C236 C231 P1 123.9(6) . .
C232 C231 P1 117.0(6) . .
C233 C232 C231 120.7(8) . .
C234 C233 C232 119.9(8) . .
C235 C234 C233 120.3(8) . .
C234 C235 C236 120.7(8) . .
C231 C236 C235 119.5(8) . .
C316 C311 C312 119.3(7) . .
C316 C311 P3 119.8(6) . .
C312 C311 P3 120.9(6) . .
C313 C312 C311 119.1(8) . .
C314 C313 C312 121.3(8) . .
C313 C314 C315 119.9(8) . .
C314 C315 C316 120.3(9) . .
C315 C316 C311 120.1(8) . .
C326 C321 C322 120.1(7) . .
C326 C321 P3 121.5(6) . .
C322 C321 P3 118.4(6) . .
C321 C322 C323 118.8(8) . .
C324 C323 C322 119.9(9) . .
C323 C324 C325 121.5(9) . .
C324 C325 C326 119.7(9) . .
C321 C326 C325 119.9(8) . .
C332 C331 C336 120.8(8) . .
C332 C331 P3 117.5(6) . .
C336 C331 P3 121.7(6) . .
C333 C332 C331 121.0(8) . .
C332 C333 C334 118.7(8) . .
C335 C334 C333 120.6(8) . .
C334 C335 C336 120.8(8) . .
C331 C336 C335 118.1(8) . .
F2 B1 F4 110.8(7) . .
F2 B1 F1 109.7(7) . .
F4 B1 F1 108.8(8) . .
F2 B1 F3 110.5(8) . .
F4 B1 F3 108.6(7) . .
F1 B1 F3 108.5(7) . .
C2S C1S Cl1A 110.7(14) . .
C1S C2S Cl2A 114.2(13) . .
C4S C3S Cl3A 112.7(8) . .
C3S C4S Cl4A 112.8(8) . .
C5S C5S Cl5S 122(3) 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C7 1.993(7) .
Os1 C1 2.032(7) .
Os1 C4 2.111(7) .
Os1 P1 2.4059(18) .
Os1 P2 2.4302(18) .
Os1 Cl1 2.4683(18) .
Os1 S1 2.5635(19) .
P1 C231 1.832(8) .
P1 C221 1.832(7) .
P1 C211 1.835(7) .
P2 C111 1.826(7) .
P2 C121 1.840(7) .
P2 C131 1.852(8) .
P3 C2 1.786(7) .
P3 C331 1.791(8) .
P3 C311 1.792(7) .
P3 C321 1.802(7) .
S1 C7 1.636(7) .
O1 C8 1.202(9) .
O2 C8 1.342(9) .
O2 C9 1.439(9) .
C1 C2 1.367(10) .
C2 C3 1.408(10) .
C3 C4 1.365(10) .
C4 C5 1.374(10) .
C5 C6 1.393(10) .
C6 C7 1.401(10) .
C6 C8 1.470(10) .
C111 C112 1.386(10) .
C111 C116 1.394(10) .
C112 C113 1.389(10) .
C113 C114 1.374(11) .
C114 C115 1.362(11) .
C115 C116 1.383(10) .
C121 C126 1.387(11) .
C121 C122 1.399(10) .
C122 C123 1.375(11) .
C123 C124 1.384(13) .
C124 C125 1.383(13) .
C125 C126 1.381(11) .
C131 C132 1.389(11) .
C131 C136 1.398(10) .
C132 C133 1.388(11) .
C133 C134 1.376(12) .
C134 C135 1.352(12) .
C135 C136 1.394(11) .
C211 C216 1.376(11) .
C211 C212 1.399(11) .
C212 C213 1.393(11) .
C213 C214 1.355(14) .
C214 C215 1.378(14) .
C215 C216 1.371(12) .
C221 C226 1.385(10) .
C221 C222 1.396(10) .
C222 C223 1.383(10) .
C223 C224 1.378(11) .
C224 C225 1.376(10) .
C225 C226 1.395(10) .
C231 C236 1.389(11) .
C231 C232 1.390(11) .
C232 C233 1.378(11) .
C233 C234 1.372(12) .
C234 C235 1.360(12) .
C235 C236 1.395(12) .
C311 C316 1.386(11) .
C311 C312 1.397(10) .
C312 C313 1.384(11) .
C313 C314 1.359(13) .
C314 C315 1.375(13) .
C315 C316 1.381(11) .
C321 C326 1.375(11) .
C321 C322 1.389(11) .
C322 C323 1.396(11) .
C323 C324 1.355(13) .
C324 C325 1.357(13) .
C325 C326 1.383(12) .
C331 C332 1.377(11) .
C331 C336 1.381(11) .
C332 C333 1.377(11) .
C333 C334 1.384(13) .
C334 C335 1.373(13) .
C335 C336 1.394(11) .
B1 F2 1.374(10) .
B1 F4 1.379(11) .
B1 F1 1.384(10) .
B1 F3 1.392(10) .
C1S C2S 1.467(10) .
C1S Cl1A 1.723(16) .
C2S Cl2A 1.788(18) .
C3S C4S 1.457(15) .
C3S Cl3A 1.761(12) .
C4S Cl4A 1.807(11) .
C5S C5S 1.594(19) 3_656
C5S Cl5S 1.70(3) .
