#------------------------------------------------------------------------------
#$Date: 2018-09-02 04:43:48 +0300 (Sun, 02 Sep 2018) $
#$Revision: 210348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/43/4304396.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_4304396
loop_
_publ_author_name
'Dabb, Serin L.'
'Messerle, Barbara A.'
'Smith, Matthew K.'
'Willis, Anthony C.'
_publ_section_title
;
 Ru and Os Complexes Containing a P,N-Donor Heterotopic Ligand:
 The Effect of Solvent on Stereochemistry
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3034
_journal_page_last               3044
_journal_paper_doi               10.1021/ic7019044
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C35 H36 Cl4 N4 Os P2'
_chemical_formula_weight         906.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.250(2)
_cell_length_b                   19.019(4)
_cell_length_c                   37.938(8)
_cell_measurement_reflns_used    493000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.91
_cell_volume                     7389(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ' φ and ω scans with CCD '
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            62906
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.858
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0679
_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+72.5806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                9152
_reflns_number_total             12347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7019044-file002.cif
_cod_data_source_block           c:new10
_cod_database_code               4304396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.00944(4) 0.39752(2) 0.163688(11) 0.03958(12) Uani 1 1 d . . .
Cl1 Cl 0.2117(3) 0.43632(15) 0.17911(8) 0.0545(8) Uani 1 1 d . . .
P1 P -0.0288(3) 0.45318(15) 0.11062(7) 0.0407(7) Uani 1 1 d . . .
C1 C -0.2029(12) 0.5453(6) 0.1430(3) 0.058(3) Uani 1 1 d . . .
H1A H -0.2557 0.5885 0.1394 0.069 Uiso 1 1 calc R . .
H1B H -0.2627 0.5044 0.1414 0.069 Uiso 1 1 calc R . .
Os2 Os -0.51264(4) 0.19994(2) -0.147705(12) 0.04126(13) Uani 1 1 d . . .
Cl2 Cl -0.2428(3) 0.37303(15) 0.16188(7) 0.0495(7) Uani 1 1 d . . .
P2 P 0.0586(3) 0.29023(15) 0.14426(7) 0.0412(7) Uani 1 1 d . . .
C2 C -0.1048(11) 0.5400(5) 0.1143(3) 0.049(3) Uani 1 1 d . . .
H2A H -0.0352 0.5754 0.1190 0.058 Uiso 1 1 calc R . .
H2B H -0.1492 0.5520 0.0914 0.058 Uiso 1 1 calc R . .
Cl3 Cl -0.7356(3) 0.23949(15) -0.16071(8) 0.0568(8) Uani 1 1 d . . .
P3 P -0.4917(3) 0.25900(15) -0.09519(8) 0.0470(8) Uani 1 1 d . . .
C3 C 0.1790(11) 0.2771(6) 0.2134(3) 0.059(3) Uani 1 1 d . . .
H3A H 0.2303 0.2454 0.2293 0.071 Uiso 1 1 calc R . .
H3B H 0.2383 0.3142 0.2052 0.071 Uiso 1 1 calc R . .
Cl4 Cl -0.2813(3) 0.17101(15) -0.14617(7) 0.0519(7) Uani 1 1 d . . .
P4 P -0.5750(3) 0.09147(15) -0.12806(8) 0.0425(7) Uani 1 1 d . . .
C4 C 0.1258(11) 0.2356(6) 0.1819(3) 0.050(3) Uani 1 1 d . . .
H4A H 0.0559 0.2041 0.1897 0.061 Uiso 1 1 calc R . .
H4B H 0.1965 0.2056 0.1732 0.061 Uiso 1 1 calc R . .
Cl5 Cl -0.3114(6) -0.0528(4) -0.2016(2) 0.181(3) Uani 1 1 d . . .
C5 C -0.3080(12) 0.3431(7) -0.1303(4) 0.068(4) Uani 1 1 d . . .
H5A H -0.2506 0.3848 -0.1278 0.082 Uiso 1 1 calc R . .
H5B H -0.2522 0.3007 -0.1284 0.082 Uiso 1 1 calc R . .
Cl6 Cl -0.0548(5) -0.0042(3) -0.17862(14) 0.1337(18) Uani 1 1 d . . .
C6 C -0.4016(13) 0.3428(6) -0.1011(3) 0.065(4) Uani 1 1 d . . .
H6A H -0.4661 0.3809 -0.1055 0.078 Uiso 1 1 calc R . .
H6B H -0.3526 0.3539 -0.0787 0.078 Uiso 1 1 calc R . .
Cl7 Cl -0.2151(5) 0.1308(3) 0.20433(18) 0.152(2) Uani 1 1 d . . .
C7 C -0.7076(12) 0.0804(6) -0.1958(3) 0.060(3) Uani 1 1 d . . .
H7A H -0.7599 0.0486 -0.2115 0.072 Uiso 1 1 calc R . .
H7B H -0.7666 0.1171 -0.1870 0.072 Uiso 1 1 calc R . .
Cl8 Cl -0.4637(5) 0.1914(3) 0.18720(15) 0.145(2) Uani 1 1 d . . .
C8 C -0.6485(11) 0.0386(6) -0.1646(3) 0.055(3) Uani 1 1 d . . .
H8A H -0.5805 0.0070 -0.1735 0.066 Uiso 1 1 calc R . .
H8B H -0.7177 0.0086 -0.1551 0.066 Uiso 1 1 calc R . .
C9 C -0.219(2) 0.0061(9) -0.1846(7) 0.193(13) Uani 1 1 d . . .
H9A H -0.2527 0.0168 -0.1611 0.231 Uiso 1 1 calc R . .
H9B H -0.2329 0.0489 -0.1991 0.231 Uiso 1 1 calc R . .
C10 C -0.3029(17) 0.2052(9) 0.2021(6) 0.134(7) Uani 1 1 d . . .
H10A H -0.2610 0.2385 0.1860 0.160 Uiso 1 1 calc R . .
H10B H -0.3024 0.2270 0.2258 0.160 Uiso 1 1 calc R . .
N111 N -0.0566(9) 0.4943(5) 0.1894(2) 0.047(2) Uani 1 1 d . . .
C111 C -0.1321(14) 0.6011(7) 0.1981(4) 0.091(5) Uani 1 1 d . . .
H111 H -0.1730 0.6452 0.1936 0.109 Uiso 1 1 calc R . .
N112 N -0.1383(10) 0.5470(5) 0.1777(2) 0.058(3) Uani 1 1 d . . .
C112 C -0.0556(15) 0.5838(7) 0.2278(4) 0.085(5) Uani 1 1 d . . .
H112 H -0.0403 0.6112 0.2485 0.102 Uiso 1 1 calc R . .
C113 C -0.0063(12) 0.5183(6) 0.2208(3) 0.062(3) Uani 1 1 d . . .
H113 H 0.0543 0.4934 0.2358 0.074 Uiso 1 1 calc R . .
C121 C 0.1092(10) 0.4771(5) 0.0833(3) 0.044(3) Uani 1 1 d . . .
C122 C 0.2375(11) 0.4617(5) 0.0926(3) 0.051(3) Uani 1 1 d . . .
H122 H 0.2567 0.4371 0.1140 0.061 Uiso 1 1 calc R . .
C123 C 0.3390(12) 0.4810(6) 0.0718(4) 0.064(4) Uani 1 1 d . . .
H123 H 0.4268 0.4720 0.0797 0.077 Uiso 1 1 calc R . .
C124 C 0.3131(14) 0.5132(6) 0.0398(3) 0.063(3) Uani 1 1 d . . .
H124 H 0.3819 0.5252 0.0249 0.075 Uiso 1 1 calc R . .
C125 C 0.1848(14) 0.5276(7) 0.0297(3) 0.070(4) Uani 1 1 d . . .
H125 H 0.1651 0.5500 0.0078 0.085 Uiso 1 1 calc R . .
C126 C 0.0852(13) 0.5099(7) 0.0511(3) 0.069(4) Uani 1 1 d . . .
H126 H -0.0022 0.5204 0.0436 0.083 Uiso 1 1 calc R . .
C131 C -0.1342(10) 0.4117(5) 0.0760(3) 0.041(3) Uani 1 1 d . . .
C132 C -0.2686(11) 0.4224(6) 0.0719(3) 0.055(3) Uani 1 1 d . . .
H132 H -0.3104 0.4548 0.0868 0.066 Uiso 1 1 calc R . .
C133 C -0.3415(12) 0.3862(7) 0.0463(3) 0.064(4) Uani 1 1 d . . .
H133 H -0.4324 0.3954 0.0432 0.077 Uiso 1 1 calc R . .
C134 C -0.2862(12) 0.3384(7) 0.0258(3) 0.055(3) Uani 1 1 d . . .
H134 H -0.3390 0.3125 0.0092 0.066 Uiso 1 1 calc R . .
C135 C -0.1522(13) 0.3261(6) 0.0285(3) 0.061(3) Uani 1 1 d . . .
H135 H -0.1123 0.2932 0.0135 0.074 Uiso 1 1 calc R . .
C136 C -0.0780(11) 0.3638(6) 0.0540(3) 0.057(3) Uani 1 1 d . . .
H136 H 0.0135 0.3561 0.0561 0.068 Uiso 1 1 calc R . .
N211 N -0.0142(9) 0.3534(5) 0.2166(2) 0.048(2) Uani 1 1 d . . .
C211 C 0.0427(15) 0.2959(7) 0.2656(3) 0.069(4) Uani 1 1 d . . .
H211 H 0.0899 0.2667 0.2820 0.082 Uiso 1 1 calc R . .
N212 N 0.0749(9) 0.3094(5) 0.2327(3) 0.058(3) Uani 1 1 d . . .
C212 C -0.0711(15) 0.3315(8) 0.2718(4) 0.078(4) Uani 1 1 d . . .
H212 H -0.1185 0.3322 0.2928 0.094 Uiso 1 1 calc R . .
C213 C -0.1008(12) 0.3666(7) 0.2400(3) 0.057(3) Uani 1 1 d . . .
H213 H -0.1746 0.3962 0.2359 0.069 Uiso 1 1 calc R . .
C221 C 0.1951(10) 0.2843(5) 0.1145(3) 0.046(3) Uani 1 1 d . . .
C222 C 0.3234(12) 0.3010(6) 0.1267(4) 0.066(4) Uani 1 1 d . . .
H222 H 0.3390 0.3148 0.1506 0.079 Uiso 1 1 calc R . .
C223 C 0.4276(12) 0.2974(7) 0.1043(5) 0.076(4) Uani 1 1 d . . .
H223 H 0.5139 0.3085 0.1126 0.091 Uiso 1 1 calc R . .
C224 C 0.4025(15) 0.2775(8) 0.0694(5) 0.083(5) Uani 1 1 d . . .
H224 H 0.4722 0.2767 0.0537 0.099 Uiso 1 1 calc R . .
C225 C 0.2817(14) 0.2592(7) 0.0574(4) 0.068(4) Uani 1 1 d . . .
H225 H 0.2673 0.2442 0.0337 0.081 Uiso 1 1 calc R . .
C226 C 0.1797(11) 0.2624(6) 0.0795(3) 0.051(3) Uani 1 1 d . . .
H226 H 0.0951 0.2491 0.0706 0.061 Uiso 1 1 calc R . .
C231 C -0.0491(10) 0.2239(5) 0.1232(3) 0.041(3) Uani 1 1 d . . .
C232 C -0.1744(10) 0.2397(6) 0.1105(3) 0.047(3) Uani 1 1 d . . .
H232 H -0.2070 0.2862 0.1124 0.057 Uiso 1 1 calc R . .
C233 C -0.2534(12) 0.1872(7) 0.0946(3) 0.064(3) Uani 1 1 d . . .
H233 H -0.3393 0.1981 0.0859 0.076 Uiso 1 1 calc R . .
C234 C -0.2056(15) 0.1192(7) 0.0917(3) 0.073(4) Uani 1 1 d . . .
H234 H -0.2591 0.0838 0.0809 0.087 Uiso 1 1 calc R . .
C235 C -0.0825(14) 0.1026(7) 0.1042(3) 0.067(4) Uani 1 1 d . . .
H235 H -0.0499 0.0561 0.1020 0.080 Uiso 1 1 calc R . .
C236 C -0.0054(13) 0.1548(6) 0.1202(3) 0.062(3) Uani 1 1 d . . .
H236 H 0.0795 0.1430 0.1294 0.075 Uiso 1 1 calc R . .
N311 N -0.4659(9) 0.2957(5) -0.1745(2) 0.054(2) Uani 1 1 d . . .
C311 C -0.3729(19) 0.3962(8) -0.1886(5) 0.114(6) Uani 1 1 d . . .
H311 H -0.3171 0.4361 -0.1870 0.137 Uiso 1 1 calc R . .
N312 N -0.3759(11) 0.3444(5) -0.1653(3) 0.068(3) Uani 1 1 d . . .
C312 C -0.4643(18) 0.3827(8) -0.2156(4) 0.104(6) Uani 1 1 d . . .
H312 H -0.4851 0.4100 -0.2360 0.125 Uiso 1 1 calc R . .
C313 C -0.5187(13) 0.3186(6) -0.2052(3) 0.067(4) Uani 1 1 d . . .
H313 H -0.5853 0.2944 -0.2185 0.080 Uiso 1 1 calc R . .
C321 C -0.3990(11) 0.2187(6) -0.0581(3) 0.052(3) Uani 1 1 d . . .
C322 C -0.2625(12) 0.2181(6) -0.0574(3) 0.058(3) Uani 1 1 d . . .
H322 H -0.2177 0.2407 -0.0757 0.069 Uiso 1 1 calc R . .
C323 C -0.1913(13) 0.1841(7) -0.0298(4) 0.072(4) Uani 1 1 d . . .
H323 H -0.0985 0.1843 -0.0290 0.086 Uiso 1 1 calc R . .
C324 C -0.2577(15) 0.1508(7) -0.0038(4) 0.073(4) Uani 1 1 d . . .
H324 H -0.2106 0.1272 0.0148 0.088 Uiso 1 1 calc R . .
C325 C -0.3908(15) 0.1513(7) -0.0047(4) 0.075(4) Uani 1 1 d . . .
H325 H -0.4353 0.1273 0.0132 0.090 Uiso 1 1 calc R . .
C326 C -0.4611(12) 0.1856(6) -0.0306(3) 0.055(3) Uani 1 1 d . . .
H326 H -0.5536 0.1870 -0.0300 0.067 Uiso 1 1 calc R . .
C331 C -0.6316(12) 0.2933(6) -0.0707(3) 0.053(3) Uani 1 1 d . . .
C332 C -0.6078(14) 0.3441(7) -0.0455(3) 0.074(4) Uani 1 1 d . . .
H332 H -0.5225 0.3631 -0.0419 0.089 Uiso 1 1 calc R . .
C333 C -0.7085(19) 0.3676(8) -0.0252(4) 0.093(5) Uani 1 1 d . . .
H333 H -0.6917 0.4023 -0.0076 0.111 Uiso 1 1 calc R . .
C334 C -0.8312(17) 0.3412(8) -0.0305(4) 0.083(5) Uani 1 1 d . . .
H334 H -0.9003 0.3577 -0.0168 0.100 Uiso 1 1 calc R . .
C335 C -0.8549(14) 0.2902(7) -0.0560(4) 0.079(4) Uani 1 1 d . . .
H335 H -0.9404 0.2715 -0.0597 0.095 Uiso 1 1 calc R . .
C336 C -0.7544(13) 0.2660(7) -0.0765(3) 0.065(4) Uani 1 1 d . . .
H336 H -0.7707 0.2312 -0.0941 0.078 Uiso 1 1 calc R . .
N411 N -0.5135(10) 0.1554(5) -0.1999(2) 0.052(3) Uani 1 1 d . . .
C411 C -0.5742(14) 0.0980(7) -0.2484(4) 0.072(4) Uani 1 1 d . . .
H411 H -0.6229 0.0684 -0.2642 0.086 Uiso 1 1 calc R . .
N412 N -0.6067(10) 0.1132(5) -0.2156(2) 0.052(3) Uani 1 1 d . . .
C412 C -0.4611(15) 0.1313(7) -0.2558(3) 0.070(4) Uani 1 1 d . . .
H412 H -0.4160 0.1301 -0.2771 0.084 Uiso 1 1 calc R . .
C413 C -0.4266(13) 0.1677(6) -0.2247(3) 0.060(3) Uani 1 1 d . . .
H413 H -0.3520 0.1970 -0.2215 0.072 Uiso 1 1 calc R . .
C421 C -0.4583(11) 0.0275(5) -0.1089(3) 0.043(3) Uani 1 1 d . . .
C422 C -0.3502(11) 0.0487(6) -0.0884(3) 0.051(3) Uani 1 1 d . . .
H422 H -0.3341 0.0975 -0.0851 0.061 Uiso 1 1 calc R . .
C423 C -0.2648(12) 0.0002(7) -0.0726(3) 0.065(3) Uani 1 1 d . . .
H423 H -0.1921 0.0161 -0.0584 0.078 Uiso 1 1 calc R . .
C424 C -0.2846(13) -0.0695(7) -0.0774(4) 0.067(4) Uani 1 1 d . . .
H424 H -0.2251 -0.1025 -0.0669 0.081 Uiso 1 1 calc R . .
C425 C -0.3902(14) -0.0920(6) -0.0971(4) 0.071(4) Uani 1 1 d . . .
H425 H -0.4051 -0.1411 -0.0997 0.085 Uiso 1 1 calc R . .
C426 C -0.4770(12) -0.0450(6) -0.1136(3) 0.055(3) Uani 1 1 d . . .
H426 H -0.5485 -0.0619 -0.1280 0.066 Uiso 1 1 calc R . .
C431 C -0.7038(11) 0.0837(5) -0.0960(3) 0.049(3) Uani 1 1 d . . .
C432 C -0.6756(12) 0.0634(6) -0.0612(3) 0.057(3) Uani 1 1 d . . .
H432 H -0.5882 0.0526 -0.0538 0.069 Uiso 1 1 calc R . .
C433 C -0.7739(14) 0.0587(7) -0.0374(4) 0.071(4) Uani 1 1 d . . .
H433 H -0.7532 0.0450 -0.0137 0.086 Uiso 1 1 calc R . .
C434 C -0.9029(15) 0.0740(7) -0.0478(5) 0.080(4) Uani 1 1 d . . .
H434 H -0.9702 0.0711 -0.0314 0.096 Uiso 1 1 calc R . .
C435 C -0.9312(13) 0.0932(7) -0.0821(4) 0.073(4) Uani 1 1 d . . .
H435 H -1.0190 0.1031 -0.0895 0.087 Uiso 1 1 calc R . .
C436 C -0.8336(12) 0.0985(6) -0.1063(4) 0.063(4) Uani 1 1 d . . .
H436 H -0.8550 0.1122 -0.1299 0.076 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.050
-1 0 0 0.070
0 1 0 0.050
0 -1 0 0.090
0 0 1 0.040
0 0 -1 0.050
0 -3 4 0.074
-11 -19 1 0.069
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
N111 Os1 N211 84.1(3) . . ?
N111 Os1 P1 89.5(2) . . ?
N211 Os1 P1 171.9(3) . . ?
N111 Os1 P2 171.1(2) . . ?
N211 Os1 P2 88.4(3) . . ?
P1 Os1 P2 98.40(10) . . ?
N111 Os1 Cl1 81.7(2) . . ?
N211 Os1 Cl1 87.3(2) . . ?
P1 Os1 Cl1 96.68(10) . . ?
P2 Os1 Cl1 93.10(10) . . ?
N111 Os1 Cl2 86.4(2) . . ?
N211 Os1 Cl2 83.8(2) . . ?
P1 Os1 Cl2 90.93(10) . . ?
P2 Os1 Cl2 97.65(10) . . ?
Cl1 Os1 Cl2 165.79(10) . . ?
C2 P1 C131 101.6(5) . . ?
C2 P1 C121 99.2(5) . . ?
C131 P1 C121 98.3(5) . . ?
C2 P1 Os1 111.9(4) . . ?
C131 P1 Os1 117.3(3) . . ?
C121 P1 Os1 124.9(4) . . ?
N112 C1 C2 111.2(10) . . ?
N311 Os2 N411 83.7(4) . . ?
N311 Os2 P3 88.9(3) . . ?
N411 Os2 P3 171.8(3) . . ?
N311 Os2 P4 170.6(3) . . ?
N411 Os2 P4 87.4(3) . . ?
P3 Os2 P4 100.12(11) . . ?
N311 Os2 Cl4 88.1(3) . . ?
N411 Os2 Cl4 84.2(3) . . ?
P3 Os2 Cl4 92.03(10) . . ?
P4 Os2 Cl4 94.24(10) . . ?
N311 Os2 Cl3 82.5(3) . . ?
N411 Os2 Cl3 88.2(3) . . ?
P3 Os2 Cl3 94.40(11) . . ?
P4 Os2 Cl3 94.09(10) . . ?
Cl4 Os2 Cl3 168.43(10) . . ?
C231 P2 C221 98.6(5) . . ?
C231 P2 C4 98.3(5) . . ?
C221 P2 C4 99.8(5) . . ?
C231 P2 Os1 124.5(3) . . ?
C221 P2 Os1 120.2(3) . . ?
C4 P2 Os1 110.9(4) . . ?
C1 C2 P1 114.2(8) . . ?
C321 P3 C331 98.5(5) . . ?
C321 P3 C6 102.0(6) . . ?
C331 P3 C6 99.0(6) . . ?
C321 P3 Os2 119.3(3) . . ?
C331 P3 Os2 124.1(4) . . ?
C6 P3 Os2 110.2(4) . . ?
N212 C3 C4 111.8(9) . . ?
C421 P4 C431 99.2(5) . . ?
C421 P4 C8 100.0(5) . . ?
C431 P4 C8 99.9(5) . . ?
C421 P4 Os2 122.6(4) . . ?
C431 P4 Os2 120.4(3) . . ?
C8 P4 Os2 110.9(4) . . ?
C3 C4 P2 114.9(8) . . ?
N312 C5 C6 112.0(11) . . ?
C5 C6 P3 115.4(8) . . ?
N412 C7 C8 110.9(10) . . ?
C7 C8 P4 115.6(8) . . ?
Cl5 C9 Cl6 122.9(11) . . ?
Cl7 C10 Cl8 112.8(9) . . ?
C113 N111 N112 104.2(9) . . ?
C113 N111 Os1 127.0(8) . . ?
N112 N111 Os1 128.7(7) . . ?
N112 C111 C112 108.1(11) . . ?
C111 N112 N111 112.0(9) . . ?
C111 N112 C1 125.0(10) . . ?
N111 N112 C1 122.0(9) . . ?
C113 C112 C111 105.0(11) . . ?
N111 C113 C112 110.1(11) . . ?
C122 C121 C126 117.0(11) . . ?
C122 C121 P1 123.3(9) . . ?
C126 C121 P1 119.7(9) . . ?
C121 C122 C123 122.0(12) . . ?
C122 C123 C124 120.0(12) . . ?
C125 C124 C123 118.5(12) . . ?
C126 C125 C124 120.9(12) . . ?
C125 C126 C121 121.6(12) . . ?
C136 C131 C132 117.7(10) . . ?
C136 C131 P1 117.9(8) . . ?
C132 C131 P1 124.3(9) . . ?
C133 C132 C131 120.4(11) . . ?
C134 C133 C132 121.1(12) . . ?
C133 C134 C135 121.0(11) . . ?
C134 C135 C136 117.9(11) . . ?
C131 C136 C135 121.9(11) . . ?
C213 N211 N212 106.1(10) . . ?
C213 N211 Os1 126.4(8) . . ?
N212 N211 Os1 127.4(8) . . ?
N212 C211 C212 108.1(12) . . ?
C211 N212 N211 110.5(11) . . ?
C211 N212 C3 127.5(11) . . ?
N211 N212 C3 121.6(10) . . ?
C211 C212 C213 104.0(13) . . ?
N211 C213 C212 111.4(12) . . ?
C226 C221 C222 116.5(11) . . ?
C226 C221 P2 123.1(8) . . ?
C222 C221 P2 120.4(10) . . ?
C223 C222 C221 121.0(13) . . ?
C224 C223 C222 118.6(13) . . ?
C225 C224 C223 121.6(14) . . ?
C224 C225 C226 119.8(14) . . ?
C225 C226 C221 122.5(12) . . ?
C232 C231 C236 118.2(10) . . ?
C232 C231 P2 122.2(8) . . ?
C236 C231 P2 119.6(9) . . ?
C231 C232 C233 120.2(10) . . ?
C234 C233 C232 119.9(12) . . ?
C235 C234 C233 120.8(13) . . ?
C234 C235 C236 119.0(12) . . ?
C235 C236 C231 121.9(12) . . ?
C313 N311 N312 104.4(9) . . ?
C313 N311 Os2 126.8(8) . . ?
N312 N311 Os2 128.8(7) . . ?
N312 C311 C312 108.8(14) . . ?
C311 N312 N311 112.0(12) . . ?
C311 N312 C5 126.3(13) . . ?
N311 N312 C5 121.0(10) . . ?
C311 C312 C313 102.7(14) . . ?
N311 C313 C312 112.1(13) . . ?
C326 C321 C322 118.2(11) . . ?
C326 C321 P3 121.7(9) . . ?
C322 C321 P3 120.1(10) . . ?
C321 C322 C323 120.1(13) . . ?
C324 C323 C322 119.2(13) . . ?
C325 C324 C323 120.4(13) . . ?
C326 C325 C324 121.2(14) . . ?
C325 C326 C321 120.8(12) . . ?
C336 C331 C332 120.8(12) . . ?
C336 C331 P3 120.7(9) . . ?
C332 C331 P3 118.5(10) . . ?
C331 C332 C333 119.9(13) . . ?
C334 C333 C332 120.3(14) . . ?
C333 C334 C335 119.6(14) . . ?
C334 C335 C336 120.6(14) . . ?
C331 C336 C335 118.8(12) . . ?
C413 N411 N412 105.8(9) . . ?
C413 N411 Os2 126.7(8) . . ?
N412 N411 Os2 127.3(8) . . ?
N412 C411 C412 110.0(12) . . ?
C411 N412 N411 109.5(11) . . ?
C411 N412 C7 127.2(11) . . ?
N411 N412 C7 122.2(9) . . ?
C411 C412 C413 104.0(12) . . ?
N411 C413 C412 110.6(12) . . ?
C422 C421 C426 117.3(10) . . ?
C422 C421 P4 121.4(8) . . ?
C426 C421 P4 121.3(9) . . ?
C421 C422 C423 121.5(11) . . ?
C424 C423 C422 120.3(12) . . ?
C423 C424 C425 119.6(12) . . ?
C424 C425 C426 121.6(12) . . ?
C425 C426 C421 119.6(11) . . ?
C432 C431 C436 118.5(12) . . ?
C432 C431 P4 121.5(9) . . ?
C436 C431 P4 120.0(10) . . ?
C433 C432 C431 120.6(12) . . ?
C434 C433 C432 120.5(14) . . ?
C435 C434 C433 119.0(13) . . ?
C434 C435 C436 121.2(14) . . ?
C435 C436 C431 120.2(13) . . ?
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
Os1 N111 2.150(8) . ?
Os1 N211 2.179(9) . ?
Os1 P1 2.276(3) . ?
Os1 P2 2.289(3) . ?
Os1 Cl1 2.431(3) . ?
Os1 Cl2 2.435(3) . ?
P1 C2 1.834(10) . ?
P1 C131 1.841(10) . ?
P1 C121 1.846(11) . ?
C1 N112 1.447(13) . ?
C1 C2 1.517(15) . ?
Os2 N311 2.149(9) . ?
Os2 N411 2.155(9) . ?
Os2 P3 2.289(3) . ?
Os2 P4 2.294(3) . ?
Os2 Cl4 2.432(3) . ?
Os2 Cl3 2.436(3) . ?
P2 C231 1.836(10) . ?
P2 C221 1.840(11) . ?
P2 C4 1.872(10) . ?
P3 C321 1.833(12) . ?
P3 C331 1.861(12) . ?
P3 C6 1.860(12) . ?
C3 N212 1.456(15) . ?
C3 C4 1.513(15) . ?
P4 C421 1.834(11) . ?
P4 C431 1.840(12) . ?
P4 C8 1.848(11) . ?
Cl5 C9 1.586(19) . ?
C5 N312 1.472(15) . ?
C5 C6 1.497(16) . ?
Cl6 C9 1.70(2) . ?
Cl7 C10 1.677(19) . ?
C7 N412 1.444(14) . ?
C7 C8 1.529(15) . ?
Cl8 C10 1.739(18) . ?
N111 C113 1.355(13) . ?
N111 N112 1.367(11) . ?
C111 N112 1.289(14) . ?
C111 C112 1.383(17) . ?
C112 C113 1.375(16) . ?
C121 C122 1.379(14) . ?
C121 C126 1.384(15) . ?
C122 C123 1.382(15) . ?
C123 C124 1.378(16) . ?
C124 C125 1.380(17) . ?
C125 C126 1.371(16) . ?
C131 C136 1.380(15) . ?
C131 C132 1.395(14) . ?
C132 C133 1.384(15) . ?
C133 C134 1.338(16) . ?
C134 C135 1.392(16) . ?
C135 C136 1.402(15) . ?
N211 C213 1.306(13) . ?
N211 N212 1.363(12) . ?
C211 N212 1.330(14) . ?
C211 C212 1.378(18) . ?
C212 C213 1.401(16) . ?
C221 C226 1.393(15) . ?
C221 C222 1.412(15) . ?
C222 C223 1.397(17) . ?
C223 C224 1.387(19) . ?
C224 C225 1.347(18) . ?
C225 C226 1.369(15) . ?
C231 C232 1.386(14) . ?
C231 C236 1.395(14) . ?
C232 C233 1.404(15) . ?
C233 C234 1.389(17) . ?
C234 C235 1.366(17) . ?
C235 C236 1.393(16) . ?
N311 C313 1.338(14) . ?
N311 N312 1.344(12) . ?
C311 N312 1.325(16) . ?
C311 C312 1.38(2) . ?
C312 C313 1.404(17) . ?
C321 C326 1.393(15) . ?
C321 C322 1.399(15) . ?
C322 C323 1.409(16) . ?
C323 C324 1.376(18) . ?
C324 C325 1.363(18) . ?
C325 C326 1.362(16) . ?
C331 C336 1.370(16) . ?
C331 C332 1.374(16) . ?
C332 C333 1.387(19) . ?
C333 C334 1.36(2) . ?
C334 C335 1.385(19) . ?
C335 C336 1.394(17) . ?
N411 C413 1.343(14) . ?
N411 N412 1.363(12) . ?
C411 N412 1.333(15) . ?
C411 C412 1.361(17) . ?
C412 C413 1.399(16) . ?
C421 C422 1.386(14) . ?
C421 C426 1.401(14) . ?
C422 C423 1.390(15) . ?
C423 C424 1.351(16) . ?
C424 C425 1.359(16) . ?
C425 C426 1.391(15) . ?
C431 C432 1.393(16) . ?
C431 C436 1.398(15) . ?
C432 C433 1.386(16) . ?
C433 C434 1.395(18) . ?
C434 C435 1.370(19) . ?
C435 C436 1.390(17) . ?
