#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323582.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_4323582
loop_
_publ_author_name
'Wen-Yann Yeh'
'Charlotte L. Stern'
'Duward F. Shriver'
_publ_contact_author
;
D.F. Shriver
Department of Chemistry
Northwestern University
Evanston, IL 60208-3113, USA
;
_publ_contact_author_email       ' Shriver@chem.nwu.edu '
_publ_contact_author_fax         ' 847-491-7713 '
_publ_contact_author_phone       ' 847-491-5655'
_publ_section_title
;
 Reactions of Triosmium Carbonyl Clusters with Thionylaniline. Crystal
 Structures of Os₃(CO)₉(μ₃-NPh)(μ₃-S),
 Os₃(CO)₉(μ₃,η²-(PhN)₂SO)(μ₃-S), and
 Os₃(CO)₈(NCMe)(μ₃-NPh)(μ₃-S).
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4408
_journal_page_last               4414
_journal_paper_doi               10.1021/ic961153j
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C21 H10 N2 O10 Os3 S2'
_chemical_formula_weight         1085.04
_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'
_audit_creation_date             'Mon Jul 28 15:16:06 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                113.17(3)
_cell_angle_beta                 102.48(3)
_cell_angle_gamma                89.97(3)
_cell_formula_units_Z            4
_cell_length_a                   9.723(4)
_cell_length_b                   15.704(4)
_cell_length_c                   18.455(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      21.8
_cell_volume                     2518.2(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega/theta scans'
_diffrn_orient_matrix_UB_11      0.08390
_diffrn_orient_matrix_UB_12      -0.03488
_diffrn_orient_matrix_UB_13      -0.01243
_diffrn_orient_matrix_UB_21      -0.05245
_diffrn_orient_matrix_UB_22      -0.05830
_diffrn_orient_matrix_UB_23      -0.00648
_diffrn_orient_matrix_UB_31      -0.03743
_diffrn_orient_matrix_UB_32      -0.01503
_diffrn_orient_matrix_UB_33      -0.05895
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  4.42
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10198
_diffrn_reflns_theta_max         25.98
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.862
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1960.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.20
_refine_ls_extinction_coef       1.58111
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.312
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0298
_refine_ls_shift/esd_max         0.8060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0255
_reflns_number_observed          7182
_reflns_number_total             9872
_reflns_observed_criterion       3.00
_cod_data_source_file            ic961153j_2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        2518(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C21 H10 N2 O10 Os3 S2 '
_cod_database_code               4323582
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Os(1) 0.54827(4) 0.29457(3) 0.59045(2) 0.01519(10) Uij ? ?
Os(2) 0.22786(4) 0.35919(3) 0.51214(2) 0.0176(1) Uij ? ?
Os(3) 0.40123(4) 0.29990(3) 0.40345(2) 0.0165(1) Uij ? ?
Os(4) 0.95700(4) 0.25661(3) 0.10199(2) 0.01376(10) Uij ? ?
Os(5) 0.65227(4) 0.36225(3) 0.07287(2) 0.01365(10) Uij ? ?
Os(6) 0.81335(4) 0.34847(3) -0.03820(2) 0.01396(10) Uij ? ?
S(1) 0.4722(2) 0.4126(2) 0.5410(1) 0.0190(7) Uij ? ?
S(2) 0.3370(2) 0.1476(2) 0.4820(1) 0.0210(7) Uij ? ?
S(3) 0.9010(2) 0.4084(2) 0.1068(1) 0.0154(6) Uij ? ?
S(4) 0.7334(2) 0.1460(2) -0.0312(1) 0.0186(6) Uij ? ?
O(1) 0.6499(7) 0.1386(6) 0.6429(4) 0.034(2) Uij ? ?
O(2) 0.6013(7) 0.4403(6) 0.7638(4) 0.035(2) Uij ? ?
O(3) 0.8536(7) 0.3488(5) 0.6006(5) 0.036(2) Uij ? ?
O(4) -0.0435(7) 0.2355(6) 0.4056(5) 0.042(3) Uij ? ?
O(5) 0.1418(7) 0.4666(6) 0.6732(4) 0.036(2) Uij ? ?
O(6) 0.1267(8) 0.5133(6) 0.4615(5) 0.042(3) Uij ? ?
O(7) 0.2917(7) 0.4276(5) 0.3215(4) 0.029(2) Uij ? ?
O(8) 0.6854(7) 0.3057(6) 0.3566(4) 0.040(3) Uij ? ?
O(9) 0.1997(8) 0.1581(6) 0.2536(4) 0.040(2) Uij ? ?
O(10) 0.2128(6) 0.1193(5) 0.4147(4) 0.025(2) Uij ? ?
O(11) 1.0311(7) 0.0612(5) 0.0862(4) 0.029(2) Uij ? ?
O(12) 0.9926(7) 0.3352(6) 0.2846(4) 0.031(2) Uij ? ?
O(13) 1.2661(7) 0.3213(6) 0.1292(4) 0.033(2) Uij ? ?
O(14) 0.5733(7) 0.3913(6) 0.2330(4) 0.034(2) Uij ? ?
O(15) 0.3692(6) 0.2830(5) -0.0485(4) 0.026(2) Uij ? ?
O(16) 0.5780(7) 0.5569(5) 0.0968(4) 0.028(2) Uij ? ?
O(17) 0.5806(7) 0.2599(5) -0.1929(4) 0.032(2) Uij ? ?
O(18) 0.7377(7) 0.5317(5) -0.0462(4) 0.029(2) Uij ? ?
O(19) 1.0643(7) 0.3599(6) -0.1112(4) 0.035(2) Uij ? ?
O(20) 0.6081(6) 0.1464(5) -0.0910(4) 0.026(2) Uij ? ?
N(1) 0.3208(7) 0.2521(6) 0.5566(4) 0.017(2) Uij ? ?
N(2) 0.4734(7) 0.2026(6) 0.4623(4) 0.015(2) Uij ? ?
N(3) 0.7281(7) 0.2243(6) 0.0648(4) 0.013(2) Uij ? ?
N(4) 0.8759(7) 0.2153(5) -0.0284(4) 0.012(2) Uij ? ?
C(1) 0.6039(9) 0.1939(7) 0.6239(5) 0.015(3) Uij ? ?
C(2) 0.5796(9) 0.3851(7) 0.6997(6) 0.018(3) Uij ? ?
C(3) 0.7414(9) 0.3298(8) 0.5968(6) 0.023(3) Uij ? ?
C(4) 0.0587(10) 0.2836(8) 0.4483(6) 0.028(3) Uij ? ?
C(5) 0.1748(9) 0.4249(8) 0.6138(6) 0.025(3) Uij ? ?
C(6) 0.1652(9) 0.4554(8) 0.4789(6) 0.024(3) Uij ? ?
C(7) 0.3369(9) 0.3836(7) 0.3563(6) 0.020(3) Uij ? ?
C(8) 0.580(1) 0.2985(8) 0.3719(6) 0.025(3) Uij ? ?
C(9) 0.2794(10) 0.2082(7) 0.3108(6) 0.021(3) Uij ? ?
C(10) 0.2395(9) 0.2359(7) 0.6085(5) 0.018(3) Uij ? ?
C(11) 0.2845(9) 0.2769(7) 0.6931(6) 0.022(3) Uij ? ?
C(12) 0.2037(10) 0.2641(8) 0.7412(6) 0.028(3) Uij ? ?
C(13) 0.0741(10) 0.2096(7) 0.7063(6) 0.024(3) Uij ? ?
C(14) 0.0300(9) 0.1689(8) 0.6257(7) 0.027(3) Uij ? ?
C(15) 0.1087(9) 0.1823(7) 0.5753(6) 0.021(3) Uij ? ?
C(16) 0.5513(9) 0.1266(7) 0.4176(6) 0.018(3) Uij ? ?
C(17) 0.4800(10) 0.0556(7) 0.3455(6) 0.022(3) Uij ? ?
C(18) 0.550(1) -0.0201(7) 0.3048(6) 0.024(3) Uij ? ?
C(19) 0.691(1) -0.0228(8) 0.3353(6) 0.026(3) Uij ? ?
C(20) 0.762(1) 0.0489(9) 0.4048(7) 0.036(3) Uij ? ?
C(21) 0.6949(10) 0.1233(8) 0.4476(6) 0.031(3) Uij ? ?
C(22) 0.9995(9) 0.1321(8) 0.0926(6) 0.021(3) Uij ? ?
C(23) 0.9833(9) 0.3047(7) 0.2170(6) 0.021(3) Uij ? ?
C(24) 1.1501(9) 0.2963(7) 0.1184(6) 0.019(3) Uij ? ?
C(25) 0.6037(9) 0.3784(8) 0.1732(6) 0.024(3) Uij ? ?
C(26) 0.4755(10) 0.3100(7) -0.0016(6) 0.018(3) Uij ? ?
C(27) 0.6070(9) 0.4834(8) 0.0871(5) 0.019(3) Uij ? ?
C(28) 0.6699(10) 0.2895(7) -0.1354(6) 0.021(3) Uij ? ?
C(29) 0.7670(9) 0.4631(8) -0.0407(5) 0.019(3) Uij ? ?
C(30) 0.9740(10) 0.3532(7) -0.0824(6) 0.021(3) Uij ? ?
C(31) 0.6431(9) 0.1747(6) 0.0963(5) 0.014(2) Uij ? ?
C(32) 0.5053(9) 0.1425(7) 0.0570(6) 0.023(3) Uij ? ?
C(33) 0.4236(10) 0.0960(8) 0.0857(6) 0.026(3) Uij ? ?
C(34) 0.483(1) 0.0827(8) 0.1561(7) 0.031(3) Uij ? ?
C(35) 0.619(1) 0.1138(8) 0.1946(6) 0.030(3) Uij ? ?
C(36) 0.7015(9) 0.1593(7) 0.1653(6) 0.021(3) Uij ? ?
C(37) 0.9456(9) 0.1555(7) -0.0906(6) 0.017(3) Uij ? ?
C(38) 0.8691(9) 0.1082(7) -0.1699(6) 0.023(3) Uij ? ?
C(39) 0.9315(10) 0.0460(7) -0.2287(6) 0.026(3) Uij ? ?
C(40) 1.074(1) 0.0334(8) -0.2078(6) 0.027(3) Uij ? ?
C(41) 1.1508(10) 0.0833(8) -0.1318(6) 0.031(3) Uij ? ?
C(42) 1.0890(9) 0.1435(8) -0.0711(5) 0.024(3) Uij ? ?
H(1) 0.372 0.314 0.718 0.026 Uij ? ?
H(2) 0.236 0.293 0.799 0.033 Uij ? ?
H(3) 0.018 0.202 0.740 0.029 Uij ? ?
H(4) -0.057 0.130 0.602 0.033 Uij ? ?
H(5) 0.073 0.155 0.518 0.025 Uij ? ?
H(6) 0.383 0.058 0.324 0.027 Uij ? ?
H(7) 0.500 -0.069 0.256 0.029 Uij ? ?
H(8) 0.739 -0.074 0.308 0.032 Uij ? ?
H(9) 0.860 0.047 0.424 0.043 Uij ? ?
H(10) 0.746 0.171 0.497 0.037 Uij ? ?
H(11) 0.465 0.152 0.009 0.028 Uij ? ?
H(12) 0.328 0.073 0.058 0.032 Uij ? ?
H(13) 0.427 0.052 0.177 0.037 Uij ? ?
H(14) 0.659 0.104 0.242 0.036 Uij ? ?
H(15) 0.798 0.180 0.192 0.025 Uij ? ?
H(16) 0.773 0.118 -0.184 0.028 Uij ? ?
H(17) 0.877 0.013 -0.283 0.031 Uij ? ?
H(18) 1.116 -0.010 -0.247 0.033 Uij ? ?
H(19) 1.249 0.077 -0.119 0.037 Uij ? ?
H(20) 1.144 0.176 -0.017 0.029 Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Os 0 12 -1.216 7.603 'International Tables'
S 0 8 0.125 0.123 'International Tables'
O 0 40 0.011 0.006 'International Tables'
N 0 8 0.006 0.003 'International Tables'
C 0 84 0.003 0.002 'International Tables'
H 0 40 0.000 0.000 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 -4 9
-4 -1 -4
-2 5 -8
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) Os(1) N(1) 83.0(2) ? ? ? yes
S(1) Os(1) N(2) 82.4(2) ? ? ? yes
S(1) Os(1) C(1) 176.5(3) ? ? ? yes
S(1) Os(1) C(2) 90.1(3) ? ? ? yes
S(1) Os(1) C(3) 89.6(3) ? ? ? yes
N(1) Os(1) N(2) 67.3(2) ? ? ? yes
N(1) Os(1) C(1) 95.2(3) ? ? ? yes
N(1) Os(1) C(2) 103.8(3) ? ? ? yes
N(1) Os(1) C(3) 167.7(3) ? ? ? yes
N(2) Os(1) C(1) 94.2(3) ? ? ? yes
N(2) Os(1) C(2) 168.9(3) ? ? ? yes
N(2) Os(1) C(3) 102.1(3) ? ? ? yes
C(1) Os(1) C(2) 93.2(4) ? ? ? yes
C(1) Os(1) C(3) 91.7(4) ? ? ? yes
C(2) Os(1) C(3) 85.9(4) ? ? ? yes
Os(3) Os(2) S(1) 54.67(6) ? ? ? yes
Os(3) Os(2) N(1) 85.3(2) ? ? ? yes
Os(3) Os(2) C(4) 100.5(3) ? ? ? yes
Os(3) Os(2) C(5) 158.3(3) ? ? ? yes
Os(3) Os(2) C(6) 93.0(3) ? ? ? yes
S(1) Os(2) N(1) 82.3(2) ? ? ? yes
S(1) Os(2) C(4) 155.1(3) ? ? ? yes
S(1) Os(2) C(5) 103.7(3) ? ? ? yes
S(1) Os(2) C(6) 92.9(3) ? ? ? yes
N(1) Os(2) C(4) 94.4(4) ? ? ? yes
N(1) Os(2) C(5) 90.4(3) ? ? ? yes
N(1) Os(2) C(6) 175.0(3) ? ? ? yes
C(4) Os(2) C(5) 101.0(4) ? ? ? yes
C(4) Os(2) C(6) 90.5(4) ? ? ? yes
C(5) Os(2) C(6) 89.5(4) ? ? ? yes
Os(2) Os(3) S(1) 54.50(6) ? ? ? yes
Os(2) Os(3) N(2) 85.6(2) ? ? ? yes
Os(2) Os(3) C(7) 92.6(3) ? ? ? yes
Os(2) Os(3) C(8) 153.8(3) ? ? ? yes
Os(2) Os(3) C(9) 102.3(3) ? ? ? yes
S(1) Os(3) N(2) 81.9(2) ? ? ? yes
S(1) Os(3) C(7) 97.0(3) ? ? ? yes
S(1) Os(3) C(8) 99.3(3) ? ? ? yes
S(1) Os(3) C(9) 156.6(3) ? ? ? yes
N(2) Os(3) C(7) 178.2(3) ? ? ? yes
N(2) Os(3) C(8) 90.5(4) ? ? ? yes
N(2) Os(3) C(9) 94.9(4) ? ? ? yes
C(7) Os(3) C(8) 91.0(4) ? ? ? yes
C(7) Os(3) C(9) 85.6(4) ? ? ? yes
C(8) Os(3) C(9) 103.9(4) ? ? ? yes
S(3) Os(4) N(3) 83.9(2) ? ? ? yes
S(3) Os(4) N(4) 82.6(2) ? ? ? yes
S(3) Os(4) C(22) 177.3(3) ? ? ? yes
S(3) Os(4) C(23) 89.1(3) ? ? ? yes
S(3) Os(4) C(24) 87.7(3) ? ? ? yes
N(3) Os(4) N(4) 67.7(2) ? ? ? yes
N(3) Os(4) C(22) 95.3(3) ? ? ? yes
N(3) Os(4) C(23) 100.0(3) ? ? ? yes
N(3) Os(4) C(24) 168.0(3) ? ? ? yes
N(4) Os(4) C(22) 94.7(3) ? ? ? yes
N(4) Os(4) C(23) 165.8(3) ? ? ? yes
N(4) Os(4) C(24) 102.8(3) ? ? ? yes
C(22) Os(4) C(23) 93.6(4) ? ? ? yes
C(22) Os(4) C(24) 92.8(4) ? ? ? yes
C(23) Os(4) C(24) 88.3(4) ? ? ? yes
Os(6) Os(5) S(3) 54.82(6) ? ? ? yes
Os(6) Os(5) N(3) 85.0(2) ? ? ? yes
Os(6) Os(5) C(25) 160.6(3) ? ? ? yes
Os(6) Os(5) C(26) 98.4(3) ? ? ? yes
Os(6) Os(5) C(27) 94.0(3) ? ? ? yes
S(3) Os(5) N(3) 82.9(2) ? ? ? yes
S(3) Os(5) C(25) 106.2(3) ? ? ? yes
S(3) Os(5) C(26) 153.2(3) ? ? ? yes
S(3) Os(5) C(27) 91.8(3) ? ? ? yes
N(3) Os(5) C(25) 88.5(4) ? ? ? yes
N(3) Os(5) C(26) 94.6(3) ? ? ? yes
N(3) Os(5) C(27) 174.0(3) ? ? ? yes
C(25) Os(5) C(26) 100.4(4) ? ? ? yes
C(25) Os(5) C(27) 90.5(4) ? ? ? yes
C(26) Os(5) C(27) 91.4(4) ? ? ? yes
Os(5) Os(6) S(3) 54.47(5) ? ? ? yes
Os(5) Os(6) N(4) 86.0(2) ? ? ? yes
Os(5) Os(6) C(28) 98.5(3) ? ? ? yes
Os(5) Os(6) C(29) 92.9(3) ? ? ? yes
Os(5) Os(6) C(30) 160.8(3) ? ? ? yes
S(3) Os(6) N(4) 81.7(2) ? ? ? yes
S(3) Os(6) C(28) 152.8(3) ? ? ? yes
S(3) Os(6) C(29) 95.4(3) ? ? ? yes
S(3) Os(6) C(30) 106.4(3) ? ? ? yes
N(4) Os(6) C(28) 94.8(4) ? ? ? yes
N(4) Os(6) C(29) 176.9(3) ? ? ? yes
N(4) Os(6) C(30) 89.8(4) ? ? ? yes
C(28) Os(6) C(29) 88.2(4) ? ? ? yes
C(28) Os(6) C(30) 100.5(4) ? ? ? yes
C(29) Os(6) C(30) 90.2(4) ? ? ? yes
Os(1) S(1) Os(2) 92.15(9) ? ? ? yes
Os(1) S(1) Os(3) 92.16(9) ? ? ? yes
Os(2) S(1) Os(3) 70.84(7) ? ? ? yes
O(10) S(2) N(1) 110.9(4) ? ? ? yes
O(10) S(2) N(2) 110.9(4) ? ? ? yes
N(1) S(2) N(2) 88.7(4) ? ? ? yes
Os(4) S(3) Os(5) 91.15(8) ? ? ? yes
Os(4) S(3) Os(6) 92.23(8) ? ? ? yes
Os(5) S(3) Os(6) 70.71(6) ? ? ? yes
O(20) S(4) N(3) 111.0(4) ? ? ? yes
O(20) S(4) N(4) 111.3(4) ? ? ? yes
N(3) S(4) N(4) 89.1(3) ? ? ? yes
Os(1) N(1) Os(2) 102.5(3) ? ? ? yes
Os(1) N(1) S(2) 93.1(3) ? ? ? yes
Os(1) N(1) C(10) 125.6(6) ? ? ? yes
Os(2) N(1) S(2) 115.1(4) ? ? ? yes
Os(2) N(1) C(10) 110.8(6) ? ? ? yes
S(2) N(1) C(10) 109.0(6) ? ? ? yes
Os(1) N(2) Os(3) 103.6(3) ? ? ? yes
Os(1) N(2) S(2) 92.1(3) ? ? ? yes
Os(1) N(2) C(16) 124.0(6) ? ? ? yes
Os(3) N(2) S(2) 114.5(4) ? ? ? yes
Os(3) N(2) C(16) 115.5(5) ? ? ? yes
S(2) N(2) C(16) 105.2(6) ? ? ? yes
Os(4) N(3) Os(5) 102.0(3) ? ? ? yes
Os(4) N(3) S(4) 93.0(3) ? ? ? yes
Os(4) N(3) C(31) 126.1(5) ? ? ? yes
Os(5) N(3) S(4) 115.5(4) ? ? ? yes
Os(5) N(3) C(31) 113.4(5) ? ? ? yes
S(4) N(3) C(31) 105.9(6) ? ? ? yes
Os(4) N(4) Os(6) 103.5(3) ? ? ? yes
Os(4) N(4) S(4) 92.3(3) ? ? ? yes
Os(4) N(4) C(37) 124.5(6) ? ? ? yes
Os(6) N(4) S(4) 112.9(3) ? ? ? yes
Os(6) N(4) C(37) 115.5(6) ? ? ? yes
S(4) N(4) C(37) 106.0(6) ? ? ? yes
Os(1) C(1) O(1) 172.6(8) ? ? ? yes
Os(1) C(2) O(2) 177.8(8) ? ? ? yes
Os(1) C(3) O(3) 178.8(10) ? ? ? yes
Os(2) C(4) O(4) 176.8(9) ? ? ? yes
Os(2) C(5) O(5) 177.3(9) ? ? ? yes
Os(2) C(6) O(6) 177.8(9) ? ? ? yes
Os(3) C(7) O(7) 173.8(9) ? ? ? yes
Os(3) C(8) O(8) 174.2(10) ? ? ? yes
Os(3) C(9) O(9) 174.6(9) ? ? ? yes
N(1) C(10) C(11) 121.9(8) ? ? ? yes
N(1) C(10) C(15) 120.9(8) ? ? ? yes
C(11) C(10) C(15) 117.1(8) ? ? ? yes
C(10) C(11) C(12) 121.1(9) ? ? ? yes
C(11) C(12) C(13) 120.4(9) ? ? ? yes
C(12) C(13) C(14) 119.5(9) ? ? ? yes
C(13) C(14) C(15) 121.3(9) ? ? ? yes
C(10) C(15) C(14) 120.5(9) ? ? ? yes
N(2) C(16) C(17) 119.6(8) ? ? ? yes
N(2) C(16) C(21) 121.1(9) ? ? ? yes
C(17) C(16) C(21) 119.3(9) ? ? ? yes
C(16) C(17) C(18) 120.5(9) ? ? ? yes
C(17) C(18) C(19) 119.7(10) ? ? ? yes
C(18) C(19) C(20) 119.7(9) ? ? ? yes
C(19) C(20) C(21) 122.0(9) ? ? ? yes
C(16) C(21) C(20) 118.8(10) ? ? ? yes
Os(4) C(22) O(11) 176.0(8) ? ? ? yes
Os(4) C(23) O(12) 176.5(8) ? ? ? yes
Os(4) C(24) O(13) 179.0(9) ? ? ? yes
Os(5) C(25) O(14) 177.4(10) ? ? ? yes
Os(5) C(26) O(15) 175.4(9) ? ? ? yes
Os(5) C(27) O(16) 178.6(8) ? ? ? yes
Os(6) C(28) O(17) 175.5(9) ? ? ? yes
Os(6) C(29) O(18) 176.8(8) ? ? ? yes
Os(6) C(30) O(19) 175.1(9) ? ? ? yes
N(3) C(31) C(32) 120.0(8) ? ? ? yes
N(3) C(31) C(36) 121.0(8) ? ? ? yes
C(32) C(31) C(36) 119.0(9) ? ? ? yes
C(31) C(32) C(33) 120.9(10) ? ? ? yes
C(32) C(33) C(34) 119.6(9) ? ? ? yes
C(33) C(34) C(35) 119.6(9) ? ? ? yes
C(34) C(35) C(36) 120(1) ? ? ? yes
C(31) C(36) C(35) 120.1(9) ? ? ? yes
N(4) C(37) C(38) 120.4(8) ? ? ? yes
N(4) C(37) C(42) 120.8(8) ? ? ? yes
C(38) C(37) C(42) 118.8(8) ? ? ? yes
C(37) C(38) C(39) 121.2(8) ? ? ? yes
C(38) C(39) C(40) 119.3(9) ? ? ? yes
C(39) C(40) C(41) 119.8(9) ? ? ? yes
C(40) C(41) C(42) 121.6(9) ? ? ? yes
C(37) C(42) C(41) 119.2(9) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os(1) S(1) 2.421(3) ? ? yes
Os(1) N(1) 2.192(7) ? ? yes
Os(1) N(2) 2.186(7) ? ? yes
Os(1) C(1) 1.95(1) ? ? yes
Os(1) C(2) 1.912(10) ? ? yes
Os(1) C(3) 1.924(9) ? ? yes
Os(2) Os(3) 2.7787(7) ? ? yes
Os(2) S(1) 2.395(2) ? ? yes
Os(2) N(1) 2.254(8) ? ? yes
Os(2) C(4) 1.89(1) ? ? yes
Os(2) C(5) 1.94(1) ? ? yes
Os(2) C(6) 1.90(1) ? ? yes
Os(3) S(1) 2.400(3) ? ? yes
Os(3) N(2) 2.233(8) ? ? yes
Os(3) C(7) 1.88(1) ? ? yes
Os(3) C(8) 1.943(10) ? ? yes
Os(3) C(9) 1.895(10) ? ? yes
Os(4) S(3) 2.417(3) ? ? yes
Os(4) N(3) 2.179(7) ? ? yes
Os(4) N(4) 2.188(7) ? ? yes
Os(4) C(22) 1.95(1) ? ? yes
Os(4) C(23) 1.91(1) ? ? yes
Os(4) C(24) 1.900(9) ? ? yes
Os(5) Os(6) 2.7820(7) ? ? yes
Os(5) S(3) 2.399(2) ? ? yes
Os(5) N(3) 2.247(8) ? ? yes
Os(5) C(25) 1.93(1) ? ? yes
Os(5) C(26) 1.90(1) ? ? yes
Os(5) C(27) 1.88(1) ? ? yes
Os(6) S(3) 2.409(2) ? ? yes
Os(6) N(4) 2.242(8) ? ? yes
Os(6) C(28) 1.907(10) ? ? yes
Os(6) C(29) 1.87(1) ? ? yes
Os(6) C(30) 1.927(9) ? ? yes
S(2) O(10) 1.455(6) ? ? yes
S(2) N(1) 1.712(8) ? ? yes
S(2) N(2) 1.758(7) ? ? yes
S(4) O(20) 1.458(7) ? ? yes
S(4) N(3) 1.726(7) ? ? yes
S(4) N(4) 1.742(7) ? ? yes
O(1) C(1) 1.12(1) ? ? yes
O(2) C(2) 1.13(1) ? ? yes
O(3) C(3) 1.11(1) ? ? yes
O(4) C(4) 1.17(1) ? ? yes
O(5) C(5) 1.15(1) ? ? yes
O(6) C(6) 1.12(1) ? ? yes
O(7) C(7) 1.14(1) ? ? yes
O(8) C(8) 1.14(1) ? ? yes
O(9) C(9) 1.15(1) ? ? yes
O(11) C(22) 1.12(1) ? ? yes
O(12) C(23) 1.13(1) ? ? yes
O(13) C(24) 1.14(1) ? ? yes
O(14) C(25) 1.15(1) ? ? yes
O(15) C(26) 1.15(1) ? ? yes
O(16) C(27) 1.14(1) ? ? yes
O(17) C(28) 1.14(1) ? ? yes
O(18) C(29) 1.15(1) ? ? yes
O(19) C(30) 1.14(1) ? ? yes
N(1) C(10) 1.46(1) ? ? yes
N(2) C(16) 1.47(1) ? ? yes
N(3) C(31) 1.48(1) ? ? yes
N(4) C(37) 1.47(1) ? ? yes
C(10) C(11) 1.40(1) ? ? yes
C(10) C(15) 1.40(1) ? ? yes
C(11) C(12) 1.37(1) ? ? yes
C(12) C(13) 1.40(1) ? ? yes
C(13) C(14) 1.33(1) ? ? yes
C(14) C(15) 1.40(1) ? ? yes
C(16) C(17) 1.39(1) ? ? yes
C(16) C(21) 1.40(1) ? ? yes
C(17) C(18) 1.40(1) ? ? yes
C(18) C(19) 1.37(1) ? ? yes
C(19) C(20) 1.37(1) ? ? yes
C(20) C(21) 1.38(1) ? ? yes
C(31) C(32) 1.37(1) ? ? yes
C(31) C(36) 1.39(1) ? ? yes
C(32) C(33) 1.39(1) ? ? yes
C(33) C(34) 1.40(1) ? ? yes
C(34) C(35) 1.35(1) ? ? yes
C(35) C(36) 1.39(1) ? ? yes
C(37) C(38) 1.39(1) ? ? yes
C(37) C(42) 1.39(1) ? ? yes
C(38) C(39) 1.40(1) ? ? yes
C(39) C(40) 1.39(1) ? ? yes
C(40) C(41) 1.35(1) ? ? yes
C(41) C(42) 1.40(1) ? ? yes
