#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:01:19 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180368 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203728.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_7203728
loop_
_publ_author_name
'Simonov, Sergey V.'
'Shevyakova, Irina Yu.'
'Zorina, Leokadiya V.'
'Khasanov, Salavat S.'
'Buravov, Lev I.'
'Emel'yanov, Vyacheslav A.'
'Canadell, Enric'
'Shibaeva, Rimma P.'
'Yagubskii, Eduard B.'
_publ_section_title
;
 Variety of molecular conducting layers in the family of radical cation
 salts based on BEDT-TTF with the metal mononitrosyl complex
 [OsNOCl5]2--
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2476
_journal_paper_doi               10.1039/b419134j
_journal_volume                  15
_journal_year                    2005
_chemical_formula_moiety         '(C10 H8 S8)4, OsNOCl5, C6H5NO2'
_chemical_formula_sum            'C46 H37 Cl5 N2 O3 Os S32'
_chemical_formula_weight         2059.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                101.478(5)
_cell_angle_beta                 91.926(6)
_cell_angle_gamma                110.894(5)
_cell_formula_units_Z            1
_cell_length_a                   9.6275(6)
_cell_length_b                   11.1599(6)
_cell_length_c                   18.0640(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     1765.31(19)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10582
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  9000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.5866
_exptl_absorpt_correction_T_min  0.3814
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;aplication absorption correction procedure based on psi-scans data
using WinGX facilities
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0071(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         10278
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0329
_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)+(0.0409P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                9343
_reflns_number_total             10278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b419134j.txt
_cod_data_source_block           alfa'-(BEDT-TTF)4[OsNOCl5]C6H5NO2
_cod_original_cell_volume        1765.31(18)
_cod_database_code               7203728
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.11740(11) -0.09880(9) 0.52126(5) 0.0498(2) Uani 1 1 d . . .
S2 S 0.38007(10) 0.14456(9) 0.57403(4) 0.04581(18) Uani 1 1 d . . .
S3 S 0.21939(10) -0.13052(9) 0.35391(4) 0.04437(18) Uani 1 1 d . . .
S4 S 0.47572(11) 0.11833(9) 0.40233(5) 0.04762(19) Uani 1 1 d . . .
S5 S -0.00735(12) -0.09591(10) 0.66674(5) 0.0549(2) Uani 1 1 d . . .
S6 S 0.31328(12) 0.19167(10) 0.73270(5) 0.0524(2) Uani 1 1 d . . .
S7 S 0.27207(12) -0.17664(10) 0.19319(5) 0.0545(2) Uani 1 1 d . . .
S8 S 0.57454(11) 0.12118(10) 0.24946(5) 0.0510(2) Uani 1 1 d . . .
C1 C 0.2786(4) 0.0143(3) 0.49960(17) 0.0423(7) Uani 1 1 d . . .
C2 C 0.3213(4) 0.0020(3) 0.42724(17) 0.0409(6) Uani 1 1 d . . .
C3 C 0.1378(4) -0.0184(3) 0.61666(17) 0.0401(6) Uani 1 1 d . . .
C4 C 0.2597(4) 0.0918(3) 0.64132(17) 0.0392(6) Uani 1 1 d . . .
C5 C 0.3306(4) -0.0765(3) 0.28396(17) 0.0391(6) Uani 1 1 d . A .
C6 C 0.4483(4) 0.0388(3) 0.30629(17) 0.0390(6) Uani 1 1 d . A .
C7 C 0.0305(5) 0.0286(4) 0.7532(2) 0.0554(9) Uani 1 1 d . . .
H7A H 0.0003 0.0985 0.7431 0.066 Uiso 1 1 calc R . .
H7B H -0.0301 -0.0096 0.7906 0.066 Uiso 1 1 calc R . .
C8 C 0.1903(5) 0.0867(4) 0.7861(2) 0.0543(9) Uani 1 1 d . . .
H8A H 0.2244 0.0158 0.7895 0.065 Uiso 1 1 calc R . .
H8B H 0.1976 0.1373 0.8374 0.065 Uiso 1 1 calc R . .
C9A C 0.4011(6) -0.0885(5) 0.1343(3) 0.0496(15) Uiso 0.722(12) 1 d P A 1
H9A H 0.4868 -0.1150 0.1337 0.060 Uiso 0.722(12) 1 calc PR A 1
H9B H 0.3523 -0.1149 0.0826 0.060 Uiso 0.722(12) 1 calc PR A 1
C10A C 0.4566(7) 0.0597(6) 0.1591(3) 0.0524(14) Uiso 0.722(12) 1 d P A 1
H10A H 0.3716 0.0869 0.1635 0.063 Uiso 0.722(12) 1 calc PR A 1
H10B H 0.5130 0.0982 0.1206 0.063 Uiso 0.722(12) 1 calc PR A 1
C9B C 0.3385(17) -0.0520(14) 0.1390(8) 0.052(4) Uiso 0.278(12) 1 d P A 2
H9C H 0.3173 -0.0937 0.0852 0.062 Uiso 0.278(12) 1 calc PR A 2
H9D H 0.2849 0.0073 0.1491 0.062 Uiso 0.278(12) 1 calc PR A 2
C10B C 0.500(2) 0.0239(18) 0.1573(9) 0.059(4) Uiso 0.278(12) 1 d P A 2
H10C H 0.5282 0.0817 0.1223 0.070 Uiso 0.278(12) 1 calc PR A 2
H10D H 0.5498 -0.0380 0.1459 0.070 Uiso 0.278(12) 1 calc PR A 2
S11 S 0.17463(11) 0.39137(9) 0.63060(5) 0.04769(19) Uani 1 1 d . . .
S12 S 0.13286(12) 0.63700(10) 0.62029(5) 0.0495(2) Uani 1 1 d . . .
S13 S 0.28560(13) 0.36939(10) 0.46354(5) 0.0527(2) Uani 1 1 d . . .
S14 S 0.24291(12) 0.61365(9) 0.45181(5) 0.0505(2) Uani 1 1 d . . .
S15 S 0.11344(14) 0.40333(11) 0.78964(6) 0.0584(3) Uani 1 1 d . . .
S16 S 0.05934(12) 0.69571(9) 0.77708(5) 0.0512(2) Uani 1 1 d . . .
S17 S 0.37366(18) 0.31790(12) 0.30969(6) 0.0730(4) Uani 1 1 d . . .
S18 S 0.32527(12) 0.60958(9) 0.29691(5) 0.0480(2) Uani 1 1 d . . .
C11 C 0.1856(4) 0.5076(3) 0.57662(17) 0.0415(7) Uani 1 1 d . . .
C12 C 0.2323(4) 0.4987(3) 0.50644(17) 0.0411(6) Uani 1 1 d . . .
C13 C 0.1290(4) 0.4781(3) 0.71226(18) 0.0427(7) Uani 1 1 d . . .
C14 C 0.1096(4) 0.5894(3) 0.70753(18) 0.0419(7) Uani 1 1 d . . .
C15 C 0.3170(4) 0.4199(4) 0.37781(18) 0.0447(7) Uani 1 1 d . . .
C16 C 0.2983(4) 0.5311(3) 0.37254(17) 0.0393(6) Uani 1 1 d . . .
C17 C 0.0277(5) 0.4956(4) 0.8527(2) 0.0505(8) Uani 1 1 d . . .
H17A H -0.0774 0.4663 0.8340 0.061 Uiso 1 1 calc R . .
H17B H 0.0334 0.4763 0.9025 0.061 Uiso 1 1 calc R . .
C18 C 0.0981(5) 0.6426(4) 0.8610(2) 0.0567(9) Uani 1 1 d . . .
H18A H 0.2056 0.6703 0.8723 0.068 Uiso 1 1 calc R . .
H18B H 0.0617 0.6857 0.9037 0.068 Uiso 1 1 calc R . .
C19 C 0.4523(4) 0.4246(4) 0.2472(2) 0.0511(8) Uani 1 1 d . . .
H19A H 0.5453 0.4928 0.2727 0.061 Uiso 1 1 calc R . .
H19B H 0.4758 0.3741 0.2025 0.061 Uiso 1 1 calc R . .
C20 C 0.3518(5) 0.4884(4) 0.22222(19) 0.0476(8) Uani 1 1 d . . .
H20A H 0.2549 0.4206 0.2017 0.057 Uiso 1 1 calc R . .
H20B H 0.3933 0.5303 0.1816 0.057 Uiso 1 1 calc R . .
C1S C 0.3452(9) 0.6201(8) 0.0085(6) 0.091(4) Uiso 0.498(4) 1 d PG . .
H1S H 0.2840 0.6688 0.0115 0.109 Uiso 0.498(4) 1 calc PR . .
C2S C 0.4929(10) 0.6758(6) -0.0059(5) 0.107(4) Uiso 0.498(4) 1 d PG . .
H2S H 0.5304 0.7617 -0.0125 0.129 Uiso 0.498(4) 1 calc PR . .
C3S C 0.5844(7) 0.6030(7) -0.0104(5) 0.070(3) Uiso 0.498(4) 1 d PG . .
H3S H 0.6832 0.6403 -0.0200 0.084 Uiso 0.498(4) 1 calc PR . .
C4S C 0.5284(7) 0.4746(7) -0.0006(5) 0.073(3) Uiso 0.498(4) 1 d PG . .
C5S C 0.3808(7) 0.4190(6) 0.0137(4) 0.060(2) Uiso 0.498(4) 1 d PG . .
H5S H 0.3433 0.3331 0.0203 0.072 Uiso 0.498(4) 1 calc PR . .
C6S C 0.2892(6) 0.4917(8) 0.0183(5) 0.076(3) Uiso 0.498(4) 1 d PG . .
H6S H 0.1904 0.4545 0.0279 0.092 Uiso 0.498(4) 1 calc PR . .
N1S N 0.6204(14) 0.3970(12) -0.0016(7) 0.093(3) Uiso 0.498(4) 1 d PD . .
O1S O 0.7356(14) 0.4299(14) -0.0291(8) 0.143(4) Uiso 0.498(4) 1 d PD . .
O2S O 0.5859(15) 0.3011(12) 0.0247(8) 0.146(5) Uiso 0.498(4) 1 d PD . .
Os1 Os 0.0000 0.0000 0.0000 0.03907(6) Uani 1 2 d SD . .
Cl1 Cl -0.00640(17) -0.17714(11) 0.05608(7) 0.0530(3) Uani 0.75 1 d PD B 1
N1 N -0.0184(16) -0.1380(12) 0.0454(8) 0.040(3) Uiso 0.25 1 d PD B 2
O1 O -0.026(2) -0.2249(14) 0.0691(10) 0.080(5) Uiso 0.25 1 d PD B 2
Cl2 Cl 0.22579(13) -0.00982(15) -0.04496(8) 0.0556(3) Uani 0.75 1 d PD B 1
N2 N 0.1715(15) 0.0052(15) -0.0391(9) 0.047(3) Uiso 0.25 1 d PD B 2
O2 O 0.2866(17) 0.011(2) -0.0538(13) 0.098(6) Uiso 0.25 1 d PD B 2
Cl3 Cl 0.14264(10) 0.15888(8) 0.11022(4) 0.0527(2) Uani 1 1 d D B .
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'
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'
Os Os -1.2165 7.6030 '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'
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
C1 S1 C3 95.18(16) . . ?
C1 S2 C4 95.12(16) . . ?
C2 S3 C5 95.70(16) . . ?
C2 S4 C6 95.31(16) . . ?
C3 S5 C7 100.78(17) . . ?
C4 S6 C8 100.68(18) . . ?
C5 S7 C9B 98.8(5) . . ?
C5 S7 C9A 104.2(2) . . ?
C9B S7 C9A 26.8(5) . . ?
C6 S8 C10B 102.5(5) . . ?
C6 S8 C10A 99.5(2) . . ?
C10B S8 C10A 21.4(6) . . ?
C2 C1 S1 121.8(3) . . ?
C2 C1 S2 122.5(3) . . ?
S1 C1 S2 115.69(17) . . ?
C1 C2 S4 123.0(3) . . ?
C1 C2 S3 121.7(3) . . ?
S4 C2 S3 115.31(17) . . ?
C4 C3 S1 117.1(2) . . ?
C4 C3 S5 129.2(2) . . ?
S1 C3 S5 113.71(19) . . ?
C3 C4 S6 128.1(2) . . ?
C3 C4 S2 116.9(2) . . ?
S6 C4 S2 115.00(19) . . ?
C6 C5 S7 128.1(2) . . ?
C6 C5 S3 116.6(2) . . ?
S7 C5 S3 115.3(2) . . ?
C5 C6 S8 127.3(2) . . ?
C5 C6 S4 117.1(2) . . ?
S8 C6 S4 115.53(19) . . ?
C8 C7 S5 114.0(3) . . ?
C7 C8 S6 114.3(3) . . ?
C10A C9A S7 115.1(4) . . ?
C9A C10A S8 112.0(5) . . ?
C10B C9B S7 112.2(12) . . ?
C9B C10B S8 120.9(13) . . ?
C11 S11 C13 95.15(16) . . ?
C11 S12 C14 95.06(16) . . ?
C12 S13 C15 95.07(16) . . ?
C12 S14 C16 95.32(15) . . ?
C13 S15 C17 101.22(17) . . ?
C14 S16 C18 100.14(18) . . ?
C15 S17 C19 101.25(17) . . ?
C16 S18 C20 102.14(16) . . ?
C12 C11 S11 122.6(3) . . ?
C12 C11 S12 122.5(3) . . ?
S11 C11 S12 114.90(17) . . ?
C11 C12 S14 123.1(3) . . ?
C11 C12 S13 122.1(3) . . ?
S14 C12 S13 114.85(17) . . ?
C14 C13 S15 128.8(3) . . ?
C14 C13 S11 117.3(2) . . ?
S15 C13 S11 113.9(2) . . ?
C13 C14 S16 128.6(3) . . ?
C13 C14 S12 117.3(2) . . ?
S16 C14 S12 114.0(2) . . ?
C16 C15 S17 127.9(3) . . ?
C16 C15 S13 117.5(2) . . ?
S17 C15 S13 114.6(2) . . ?
C15 C16 S18 128.7(2) . . ?
C15 C16 S14 117.2(2) . . ?
S18 C16 S14 114.07(19) . . ?
C18 C17 S15 114.1(3) . . ?
C17 C18 S16 113.4(3) . . ?
C20 C19 S17 113.8(3) . . ?
C19 C20 S18 114.1(2) . . ?
C2S C1S C6S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S N1S 117.8(7) . . ?
C3S C4S N1S 122.1(7) . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
O1S N1S O2S 119.0(15) . . ?
O1S N1S C4S 118.8(12) . . ?
O2S N1S C4S 122.2(12) . . ?
N2 Os1 N2 180.0(14) 2 . ?
N2 Os1 N1 95.7(6) 2 2 ?
N2 Os1 N1 84.3(6) . 2 ?
N2 Os1 N1 84.3(6) 2 . ?
N2 Os1 N1 95.7(6) . . ?
N1 Os1 N1 180.0(10) 2 . ?
N2 Os1 Cl2 174.2(5) 2 . ?
N2 Os1 Cl2 5.8(5) . . ?
N1 Os1 Cl2 90.1(4) 2 . ?
N1 Os1 Cl2 89.9(4) . . ?
N2 Os1 Cl2 5.8(5) 2 2 ?
N2 Os1 Cl2 174.2(5) . 2 ?
N1 Os1 Cl2 89.9(4) 2 2 ?
N1 Os1 Cl2 90.1(4) . 2 ?
Cl2 Os1 Cl2 180.00(6) . 2 ?
N2 Os1 Cl1 88.5(5) 2 . ?
N2 Os1 Cl1 91.5(5) . . ?
N1 Os1 Cl1 175.8(5) 2 . ?
N1 Os1 Cl1 4.2(5) . . ?
Cl2 Os1 Cl1 85.77(5) . . ?
Cl2 Os1 Cl1 94.23(5) 2 . ?
N2 Os1 Cl1 91.5(5) 2 2 ?
N2 Os1 Cl1 88.5(5) . 2 ?
N1 Os1 Cl1 4.2(5) 2 2 ?
N1 Os1 Cl1 175.8(5) . 2 ?
Cl2 Os1 Cl1 94.23(5) . 2 ?
Cl2 Os1 Cl1 85.77(5) 2 2 ?
Cl1 Os1 Cl1 180.00(8) . 2 ?
N2 Os1 Cl3 90.5(5) 2 . ?
N2 Os1 Cl3 89.5(5) . . ?
N1 Os1 Cl3 87.7(4) 2 . ?
N1 Os1 Cl3 92.3(4) . . ?
Cl2 Os1 Cl3 89.24(4) . . ?
Cl2 Os1 Cl3 90.76(4) 2 . ?
Cl1 Os1 Cl3 91.85(4) . . ?
Cl1 Os1 Cl3 88.15(4) 2 . ?
N2 Os1 Cl3 89.5(5) 2 2 ?
N2 Os1 Cl3 90.5(5) . 2 ?
N1 Os1 Cl3 92.3(4) 2 2 ?
N1 Os1 Cl3 87.7(4) . 2 ?
Cl2 Os1 Cl3 90.76(4) . 2 ?
Cl2 Os1 Cl3 89.24(4) 2 2 ?
Cl1 Os1 Cl3 88.15(4) . 2 ?
Cl1 Os1 Cl3 91.85(4) 2 2 ?
Cl3 Os1 Cl3 180.00(3) . 2 ?
O1 N1 Os1 175.6(16) . . ?
O2 N2 Os1 170.8(18) . . ?
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
S1 C1 1.731(4) . ?
S1 C3 1.746(3) . ?
S2 C1 1.731(4) . ?
S2 C4 1.749(3) . ?
S3 C2 1.733(4) . ?
S3 C5 1.744(3) . ?
S4 C2 1.732(4) . ?
S4 C6 1.748(3) . ?
S5 C3 1.747(3) . ?
S5 C7 1.800(4) . ?
S6 C4 1.742(3) . ?
S6 C8 1.800(4) . ?
S7 C5 1.736(3) . ?
S7 C9B 1.803(14) . ?
S7 C9A 1.810(5) . ?
S8 C6 1.743(3) . ?
S8 C10B 1.764(16) . ?
S8 C10A 1.816(6) . ?
C1 C2 1.379(4) . ?
C3 C4 1.344(5) . ?
C5 C6 1.351(5) . ?
C7 C8 1.488(6) . ?
C9A C10A 1.510(8) . ?
C9B C10B 1.47(2) . ?
S11 C11 1.748(4) . ?
S11 C13 1.757(3) . ?
S12 C11 1.750(4) . ?
S12 C14 1.757(3) . ?
S13 C12 1.748(3) . ?
S13 C15 1.751(3) . ?
S14 C12 1.746(3) . ?
S14 C16 1.749(3) . ?
S15 C13 1.750(3) . ?
S15 C17 1.801(4) . ?
S16 C14 1.754(3) . ?
S16 C18 1.807(4) . ?
S17 C15 1.743(3) . ?
S17 C19 1.794(4) . ?
S18 C16 1.743(3) . ?
S18 C20 1.805(3) . ?
C11 C12 1.356(4) . ?
C13 C14 1.338(5) . ?
C15 C16 1.337(5) . ?
C17 C18 1.508(6) . ?
C19 C20 1.495(5) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C4S N1S 1.442(14) . ?
C5S C6S 1.3900 . ?
N1S O1S 1.196(9) . ?
N1S O2S 1.200(9) . ?
Os1 N2 1.804(13) 2 ?
Os1 N2 1.804(13) . ?
Os1 N1 1.842(11) 2 ?
Os1 N1 1.842(11) . ?
Os1 Cl2 2.3770(9) . ?
Os1 Cl2 2.3770(9) 2 ?
Os1 Cl1 2.3774(9) . ?
Os1 Cl1 2.3774(9) 2 ?
Os1 Cl3 2.3808(7) . ?
Os1 Cl3 2.3808(7) 2 ?
N1 O1 1.116(9) . ?
N2 O2 1.131(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17A S7 0.97 3.03 3.609(4) 119.5 2_556
C18 H18A O2S 0.97 2.58 3.407(15) 143.6 2_666
C20 H20A Cl3 0.97 2.85 3.627(4) 137.4 .
C7 H7B Cl1 0.97 3.04 3.567(4) 115.4 2_556
C7 H7B Cl3 0.97 2.68 3.617(4) 162.1 2_556
C7 H7A S3 0.97 2.87 3.652(5) 138.9 2_556
C8 H8B Cl2 0.97 2.99 3.477(4) 112.2 1_556
C8 H8B Cl1 0.97 2.79 3.571(4) 138.3 2_556
C9B H9D Cl3 0.97 2.70 3.599(16) 154.3 .
C10B H10D O2 0.97 2.32 2.90(2) 118.0 2_655
