#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:02:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178690 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/01/4080177.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_4080177
loop_
_publ_author_name
'Sommer, Michael G.'
'Schweinfurth, David'
'Weisser, Fritz'
'Hohloch, Stephan'
'Sarkar, Biprajit'
_publ_section_title
;
 Substituent-Induced Reactivity in Quinonoid-Bridged Dinuclear Complexes:
 Comparison between the Ruthenium and Osmium Systems
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2069
_journal_paper_doi               10.1021/om300939x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C99.6 H97 B2 N8 O2 Os2 S2'
_chemical_formula_sum            'C100 H97 B2 N8 O2 Os2 S2'
_chemical_formula_weight         1909.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.893(5)
_cell_angle_beta                 93.633(5)
_cell_angle_gamma                96.203(5)
_cell_formula_units_Z            1
_cell_length_a                   11.6977(11)
_cell_length_b                   13.3739(13)
_cell_length_c                   15.0525(14)
_cell_measurement_reflns_used    12626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2
_cell_volume                     2142.4(4)
_computing_cell_refinement       'Bruker Kappa Apex II suite, 2008'
_computing_data_collection       'Bruker Kappa Apex II suite, 2008'
_computing_data_reduction        'Bruker Kappa Apex II suite, 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Kappa Apex II duo'
_diffrn_measurement_method       'omega psi scan'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79913
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.067
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             963
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.45
_refine_diff_density_max         11.384
_refine_diff_density_min         -5.714
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         12626
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+31.6721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                10986
_reflns_number_total             12626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300939x_si_001.cif
_cod_data_source_block           c:\x-step\sar72a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080177
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6207(4) 0.5032(4) 0.5181(4) 0.0132(8) Uani 1 1 d .
C2 C 0.5665(4) 0.4433(4) 0.4248(4) 0.0158(9) Uani 1 1 d .
H2A H 0.6113 0.4059 0.3749 0.019 Uiso 1 1 calc R
C3 C 0.5528(4) 0.5634(4) 0.5975(3) 0.0124(8) Uani 1 1 d .
C31 C 0.5879(5) 0.7007(5) 0.7649(4) 0.0178(10) Uani 1 1 d .
C32 C 0.6579(5) 0.7269(5) 0.8527(4) 0.0212(10) Uani 1 1 d .
C33 C 0.6324(6) 0.8036(6) 0.9386(4) 0.0300(13) Uani 1 1 d .
H33A H 0.6790 0.8182 0.9976 0.036 Uiso 1 1 calc R
C34 C 0.5393(6) 0.8595(6) 0.9395(4) 0.0314(14) Uani 1 1 d .
H34A H 0.5200 0.9104 0.9991 0.038 Uiso 1 1 calc R
C35 C 0.4744(5) 0.8408(5) 0.8529(4) 0.0239(11) Uani 1 1 d .
H35A H 0.4132 0.8821 0.8530 0.029 Uiso 1 1 calc R
C36 C 0.4982(5) 0.7620(5) 0.7656(4) 0.0188(10) Uani 1 1 d .
H36A H 0.4534 0.7499 0.7065 0.023 Uiso 1 1 calc R
C37 C 0.7413(7) 0.5733(7) 0.9075(5) 0.0405(17) Uani 1 1 d .
H37C H 0.7273 0.6161 0.9744 0.049 Uiso 1 1 calc R
H37B H 0.8022 0.5285 0.9079 0.049 Uiso 1 1 calc R
H37A H 0.6699 0.5254 0.8712 0.049 Uiso 1 1 calc R
C40 C 0.7023(4) 0.8820(4) 0.3989(4) 0.0184(10) Uani 1 1 d .
C41 C 0.6471(5) 0.9471(5) 0.4753(4) 0.0247(11) Uani 1 1 d .
H41A H 0.6372 1.0188 0.4807 0.030 Uiso 1 1 calc R
C42 C 0.6056(5) 0.9110(6) 0.5446(5) 0.0298(13) Uani 1 1 d .
H42A H 0.5698 0.9586 0.5964 0.036 Uiso 1 1 calc R
C43 C 0.6166(6) 0.8068(6) 0.5380(5) 0.0326(14) Uani 1 1 d .
H43A H 0.5893 0.7820 0.5851 0.039 Uiso 1 1 calc R
C44 C 0.6683(6) 0.7388(6) 0.4607(5) 0.0308(13) Uani 1 1 d .
H44A H 0.6747 0.6659 0.4537 0.037 Uiso 1 1 calc R
C45 C 0.7108(5) 0.7768(5) 0.3938(5) 0.0264(12) Uani 1 1 d .
H45A H 0.7471 0.7291 0.3424 0.032 Uiso 1 1 calc R
C46 C 0.8542(5) 0.8692(5) 0.2664(4) 0.0210(10) Uani 1 1 d .
C47 C 0.9452(5) 0.8483(5) 0.3201(4) 0.0255(12) Uani 1 1 d .
H47A H 0.9377 0.8586 0.3855 0.031 Uiso 1 1 calc R
C48 C 1.0448(6) 0.8132(6) 0.2809(5) 0.0342(14) Uani 1 1 d .
H48A H 1.1041 0.8002 0.3196 0.041 Uiso 1 1 calc R
C49 C 1.0590(6) 0.7967(8) 0.1847(6) 0.045(2) Uani 1 1 d .
H49A H 1.1269 0.7720 0.1573 0.054 Uiso 1 1 calc R
C50 C 0.9718(6) 0.8170(7) 0.1309(5) 0.0430(19) Uani 1 1 d .
H50A H 0.9798 0.8071 0.0657 0.052 Uiso 1 1 calc R
C51 C 0.8726(6) 0.8519(6) 0.1711(5) 0.0328(14) Uani 1 1 d .
H51A H 0.8140 0.8647 0.1317 0.039 Uiso 1 1 calc R
C52 C 0.6253(5) 0.8809(6) 0.2351(4) 0.0263(12) Uani 1 1 d .
C53 C 0.5979(6) 0.7718(7) 0.1689(5) 0.0377(16) Uani 1 1 d .
H53A H 0.6528 0.7229 0.1633 0.045 Uiso 1 1 calc R
C54 C 0.4906(7) 0.7326(8) 0.1104(5) 0.047(2) Uani 1 1 d .
H54A H 0.4749 0.6579 0.0661 0.057 Uiso 1 1 calc R
C55 C 0.4082(6) 0.7998(10) 0.1157(7) 0.056(3) Uani 1 1 d .
H55A H 0.3365 0.7730 0.0753 0.067 Uiso 1 1 calc R
C56 C 0.4330(6) 0.9086(9) 0.1823(6) 0.046(2) Uani 1 1 d .
H56A H 0.3763 0.9561 0.1889 0.055 Uiso 1 1 calc R
C57 C 0.5395(5) 0.9487(7) 0.2391(5) 0.0349(15) Uani 1 1 d .
H57A H 0.5550 1.0239 0.2819 0.042 Uiso 1 1 calc R
C58 C 0.7819(5) 1.0552(5) 0.3562(4) 0.0224(11) Uani 1 1 d .
C59 C 0.8302(6) 1.1177(5) 0.4518(5) 0.0278(12) Uani 1 1 d .
H59A H 0.8371 1.0822 0.4953 0.033 Uiso 1 1 calc R
C60 C 0.8686(7) 1.2298(6) 0.4863(6) 0.0362(15) Uani 1 1 d .
H60A H 0.8994 1.2696 0.5523 0.043 Uiso 1 1 calc R
C61 C 0.8617(7) 1.2830(6) 0.4240(6) 0.0395(17) Uani 1 1 d .
H61A H 0.8868 1.3596 0.4469 0.047 Uiso 1 1 calc R
C62 C 0.8179(7) 1.2232(6) 0.3277(6) 0.0387(16) Uani 1 1 d .
H62A H 0.8144 1.2581 0.2836 0.046 Uiso 1 1 calc R
C63 C 0.7789(5) 1.1116(6) 0.2960(5) 0.0300(13) Uani 1 1 d .
H63A H 0.7488 1.0720 0.2298 0.036 Uiso 1 1 calc R
C64 C 0.6003(9) 0.5035(13) 0.1743(11) 0.135(8) Uani 1 1 d D
H64C H 0.5498 0.4353 0.1630 0.162 Uiso 1 1 calc R
H64B H 0.5639 0.5427 0.1398 0.162 Uiso 1 1 calc R
H64A H 0.6127 0.5496 0.2441 0.162 Uiso 1 1 calc R
C65 C 0.7145(10) 0.4772(10) 0.1380(8) 0.064(3) Uani 1 1 d DU
C66 C 0.8033(10) 0.5472(12) 0.1383(10) 0.079(3) Uani 1 1 d DU
H66A H 0.7946 0.6222 0.1568 0.095 Uiso 1 1 calc R
C67 C 0.9168(16) 0.5117(13) 0.1106(10) 0.097(5) Uani 1 1 d .
H67A H 0.9815 0.5609 0.1100 0.116 Uiso 1 1 calc R
C68 C 0.9199(15) 0.4089(14) 0.0873(12) 0.095(4) Uani 1 1 d U
H68A H 0.9894 0.3834 0.0642 0.114 Uiso 1 1 calc R
C69 C 0.8416(18) 0.3360(18) 0.0912(14) 0.124(6) Uani 1 1 d U
H69A H 0.8541 0.2626 0.0770 0.149 Uiso 1 1 calc R
C70 C 0.7393(13) 0.3721(17) 0.1171(10) 0.118(7) Uani 1 1 d D
H70A H 0.6796 0.3206 0.1213 0.141 Uiso 1 1 calc R
C71 C 0.213(2) 0.906(3) -0.025(2) 0.206(15) Uani 0.70 1 d PDU
H71C H 0.2055 0.8461 -0.0898 0.247 Uiso 0.70 1 calc PR
H71B H 0.2138 0.8753 0.0243 0.247 Uiso 0.70 1 calc PR
H71A H 0.2852 0.9554 -0.0152 0.247 Uiso 0.70 1 calc PR
C72 C 0.1134(15) 0.9676(14) -0.0179(11) 0.088(6) Uani 0.70 1 d PDU
C73 C 0.0135(15) 0.9218(18) -0.0824(16) 0.099(6) Uani 0.70 1 d PDU
H73A H 0.0194 0.8621 -0.1416 0.119 Uiso 0.70 1 calc PR
C74 C 0.0920(15) 1.0453(13) 0.0683(11) 0.070(4) Uani 0.70 1 d PDU
H74A H 0.1530 1.0772 0.1200 0.084 Uiso 0.70 1 calc PR
C101 C 0.8722(5) 0.7987(5) 0.6712(5) 0.0258(12) Uani 1 1 d .
C102 C 0.9069(6) 0.9004(6) 0.6593(6) 0.0371(16) Uani 1 1 d .
H103 H 0.8582 0.9018 0.6045 0.056 Uiso 1 1 calc R
H104 H 0.9881 0.9048 0.6467 0.056 Uiso 1 1 calc R
H105 H 0.8978 0.9631 0.7186 0.056 Uiso 1 1 calc R
C201 C 1.0208(5) 0.4925(5) 0.6532(4) 0.0219(11) Uani 1 1 d .
C202 C 1.1265(6) 0.4464(6) 0.6270(5) 0.0318(14) Uani 1 1 d .
H203 H 1.1129 0.3675 0.6113 0.048 Uiso 1 1 calc R
H204 H 1.1876 0.4820 0.6816 0.048 Uiso 1 1 calc R
H205 H 1.1504 0.4586 0.5703 0.048 Uiso 1 1 calc R
C301 C 0.6678(5) 0.3465(5) 0.6699(4) 0.0212(10) Uani 1 1 d .
C302 C 0.6142(6) 0.2371(5) 0.6552(5) 0.0317(14) Uani 1 1 d .
H303 H 0.5957 0.2363 0.7176 0.048 Uiso 1 1 calc R
H304 H 0.6677 0.1845 0.6277 0.048 Uiso 1 1 calc R
H305 H 0.5429 0.2167 0.6105 0.048 Uiso 1 1 calc R
B1 B 0.7418(6) 0.9227(5) 0.3149(4) 0.0208(11) Uani 1 1 d .
N1 N 0.6201(4) 0.6212(3) 0.6834(3) 0.0135(7) Uani 1 1 d .
N100 N 0.8440(4) 0.7199(4) 0.6796(3) 0.0207(9) Uani 1 1 d .
N200 N 0.9359(4) 0.5266(3) 0.6722(3) 0.0141(8) Uani 1 1 d .
N300 N 0.7091(4) 0.4323(4) 0.6813(3) 0.0200(9) Uani 1 1 d .
O1 O 0.7331(3) 0.5118(3) 0.5367(3) 0.0196(8) Uani 1 1 d .
S1 S 0.78625(12) 0.66471(13) 0.85059(10) 0.0240(3) Uani 1 1 d .
Os1 Os 0.778885(17) 0.577646(18) 0.685967(15) 0.01918(6) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
O1 C1 C2 120.4(4) . .
O1 C1 C3 119.1(4) . .
C2 C1 C3 120.4(4) . .
C1 C2 C3 121.4(4) . 2_666
N1 C3 C2 129.0(4) . 2_666
N1 C3 C1 112.7(4) . .
C2 C3 C1 118.2(4) 2_666 .
N1 C31 C36 125.5(5) . .
N1 C31 C32 116.2(5) . .
C36 C31 C32 118.1(5) . .
C33 C32 C31 121.0(5) . .
C33 C32 S1 119.9(4) . .
C31 C32 S1 119.0(4) . .
C32 C33 C34 120.3(6) . .
C33 C34 C35 119.6(6) . .
C34 C35 C36 120.6(6) . .
C35 C36 C31 120.1(5) . .
C45 C40 C41 115.7(5) . .
C45 C40 B1 122.6(5) . .
C41 C40 B1 121.5(5) . .
C40 C41 C42 122.4(6) . .
C43 C42 C41 120.4(6) . .
C42 C43 C44 118.4(6) . .
C43 C44 C45 120.3(6) . .
C40 C45 C44 122.8(6) . .
C51 C46 C47 114.9(6) . .
C51 C46 B1 121.9(5) . .
C47 C46 B1 122.9(5) . .
C48 C47 C46 122.4(6) . .
C47 C48 C49 120.5(7) . .
C50 C49 C48 118.2(6) . .
C51 C50 C49 120.6(7) . .
C50 C51 C46 123.4(7) . .
C53 C52 C57 116.0(6) . .
C53 C52 B1 121.6(6) . .
C57 C52 B1 121.8(6) . .
C52 C53 C54 121.5(8) . .
C55 C54 C53 121.5(8) . .
C56 C55 C54 118.0(7) . .
C55 C56 C57 120.9(8) . .
C56 C57 C52 122.0(8) . .
C63 C58 C59 115.3(6) . .
C63 C58 B1 121.8(6) . .
C59 C58 B1 122.7(5) . .
C60 C59 C58 122.8(6) . .
C61 C60 C59 119.7(7) . .
C62 C61 C60 119.2(6) . .
C61 C62 C63 119.6(7) . .
C62 C63 C58 123.3(7) . .
C66 C65 C70 114.3(12) . .
C66 C65 C64 127.1(11) . .
C70 C65 C64 117.6(12) . .
C65 C66 C67 121.7(14) . .
C68 C67 C66 114.4(17) . .
C67 C68 C69 129(2) . .
C68 C69 C70 115(2) . .
C65 C70 C69 125.8(19) . .
C74 C72 C73 111.8(15) . .
C74 C72 C71 122.2(11) . .
C73 C72 C71 120.7(10) . .
C74 C73 C72 125.7(18) 2_575 .
C73 C74 C72 122.2(16) 2_575 .
N100 C101 C102 179.0(7) . .
N200 C201 C202 178.3(7) . .
N300 C301 C302 179.6(7) . .
C58 B1 C46 104.6(5) . .
C58 B1 C40 112.9(5) . .
C46 B1 C40 112.6(5) . .
C58 B1 C52 112.6(5) . .
C46 B1 C52 111.6(5) . .
C40 B1 C52 102.9(4) . .
C3 N1 C31 126.6(4) . .
C3 N1 Os1 113.3(3) . .
C31 N1 Os1 120.1(3) . .
C101 N100 Os1 174.2(5) . .
C201 N200 Os1 172.2(4) . .
C301 N300 Os1 173.9(5) . .
C1 O1 Os1 109.5(3) . .
C32 S1 C37 99.5(3) . .
C32 S1 Os1 97.31(18) . .
C37 S1 Os1 112.9(3) . .
N300 Os1 N100 175.47(19) . .
N300 Os1 N1 89.66(17) . .
N100 Os1 N1 88.97(18) . .
N300 Os1 N200 90.13(17) . .
N100 Os1 N200 90.75(18) . .
N1 Os1 N200 173.61(17) . .
N300 Os1 O1 86.20(17) . .
N100 Os1 O1 89.32(17) . .
N1 Os1 O1 80.94(16) . .
N200 Os1 O1 92.67(17) . .
N300 Os1 S1 94.44(14) . .
N100 Os1 S1 89.74(14) . .
N1 Os1 S1 85.01(12) . .
N200 Os1 S1 101.37(13) . .
O1 Os1 S1 165.94(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.309(6) .
C1 C2 1.385(7) .
C1 C3 1.488(6) .
C2 C3 1.400(7) 2_666
C3 N1 1.360(6) .
C3 C2 1.400(7) 2_666
C31 N1 1.381(6) .
C31 C36 1.397(8) .
C31 C32 1.408(7) .
C32 C33 1.377(8) .
C32 S1 1.790(6) .
C33 C34 1.384(9) .
C34 C35 1.385(9) .
C35 C36 1.396(7) .
C37 S1 1.800(8) .
C40 C45 1.394(8) .
C40 C41 1.391(8) .
C40 B1 1.632(8) .
C41 C42 1.401(9) .
C42 C43 1.379(10) .
C43 C44 1.390(10) .
C44 C45 1.388(9) .
C46 C51 1.396(8) .
C46 C47 1.414(8) .
C46 B1 1.640(9) .
C47 C48 1.385(8) .
C48 C49 1.401(10) .
C49 C50 1.377(12) .
C50 C51 1.384(10) .
C52 C53 1.398(10) .
C52 C57 1.412(10) .
C52 B1 1.649(9) .
C53 C54 1.409(9) .
C54 C55 1.373(14) .
C55 C56 1.393(15) .
C56 C57 1.392(10) .
C58 C63 1.388(9) .
C58 C59 1.395(9) .
C58 B1 1.636(9) .
C59 C60 1.392(9) .
C60 C61 1.384(11) .
C61 C62 1.384(12) .
C62 C63 1.390(10) .
C64 C65 1.501(9) .
C65 C66 1.320(14) .
C65 C70 1.383(19) .
C66 C67 1.49(2) .
C67 C68 1.29(2) .
C68 C69 1.28(2) .
C69 C70 1.36(2) .
C71 C72 1.483(9) .
C72 C74 1.369(9) .
C72 C73 1.387(9) .
C73 C74 1.36(2) 2_575
C74 C73 1.36(2) 2_575
C101 N100 1.127(8) .
C101 C102 1.459(9) .
C201 N200 1.145(7) .
C201 C202 1.450(8) .
C301 N300 1.138(8) .
C301 C302 1.454(9) .
N1 Os1 2.009(4) .
N100 Os1 2.012(5) .
N200 Os1 2.022(4) .
N300 Os1 1.999(5) .
O1 Os1 2.078(4) .
S1 Os1 2.2826(14) .
