#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/31/7013152.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_7013152
loop_
_publ_author_name
'Yip, Ka-Lai'
'Yu, Wing-Yiu'
'Chan, Pui-Ming'
'Zhu, Nian-Yong'
'Che, Chi-Ming'
_publ_section_title
;
 Nitrido-ruthenium(vi) and -osmium(vi) complexes of multianionic
 chelating (N, O) ligands. Reactions with nucleophiles, electrophiles
 and oxidizing agentsElectronic supplementary information (ESI)
 available: Fig. S1?S6. See http://www.rsc.org/suppdata/dt/b3/b304920p/
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3556
_journal_paper_doi               10.1039/b304920p
_journal_year                    2003
_chemical_formula_moiety         'C39.25 H40 Cl1.50 N3 O2.25 Os'
_chemical_formula_sum            'C39.25 H40 Cl1.5 N3 O2.25 Os'
_chemical_formula_weight         833.12
_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                101.49(3)
_cell_angle_beta                 103.64(3)
_cell_angle_gamma                109.64(3)
_cell_formula_units_Z            8
_cell_length_a                   15.177(3)
_cell_length_b                   20.538(4)
_cell_length_c                   27.433(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7455(4)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.465
_diffrn_measured_fraction_theta_max 0.465
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16416
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    3.565
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.366
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         12904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1143P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                8060
_reflns_number_total             12904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304920p.txt
_cod_data_source_block           mar156
_cod_original_cell_volume        7455(3)
_cod_original_formula_sum        'C39.25 H40 Cl1.50 N3 O2.25 Os'
_cod_database_code               7013152
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
Os1 Os 0.59909(4) 0.17906(4) 0.64798(3) 0.0595(2) Uani 1 1 d . . .
Os2 Os 0.23873(4) 0.31206(4) 0.86201(3) 0.0573(2) Uani 1 1 d . . .
Os3 Os 0.82854(4) 0.55438(4) 0.61006(3) 0.0549(2) Uani 1 1 d . . .
Os4 Os 0.16784(4) 0.92792(4) 0.89425(2) 0.0533(2) Uani 1 1 d . . .
Cl1 Cl 0.6317(3) 0.1263(2) 0.72841(18) 0.0747(13) Uani 1 1 d . . .
Cl2 Cl 0.2237(3) 0.3867(2) 0.79153(18) 0.0741(13) Uani 1 1 d . . .
Cl3 Cl 0.8555(3) 0.6224(2) 0.53531(18) 0.0723(13) Uani 1 1 d . . .
Cl4 Cl 0.1529(3) 0.8826(2) 0.97742(17) 0.0689(12) Uani 1 1 d . . .
Cl5 Cl 0.5892(10) 0.3923(7) 0.2279(6) 0.303(6) Uiso 1 1 d . . .
Cl6 Cl 0.5562(19) 0.4024(13) 0.1217(11) 0.474(13) Uiso 1 1 d . . .
O1 O 0.6067(7) 0.0875(6) 0.6127(4) 0.069(3) Uani 1 1 d . . .
O2 O 0.5882(7) 0.2508(6) 0.7037(4) 0.062(3) Uani 1 1 d . . .
O3 O 0.2501(7) 0.2516(6) 0.8007(4) 0.061(3) Uani 1 1 d . . .
O4 O 0.2318(7) 0.3982(6) 0.9050(4) 0.063(3) Uani 1 1 d . . .
O5 O 0.7089(7) 0.4938(6) 0.5493(4) 0.058(3) Uani 1 1 d . . .
O6 O 0.9531(7) 0.6404(6) 0.6500(4) 0.064(3) Uani 1 1 d . . .
O7 O 0.0456(6) 0.8400(5) 0.8601(4) 0.057(3) Uani 1 1 d . . .
O8 O 0.2931(7) 1.0021(6) 0.9497(4) 0.055(3) Uani 1 1 d . . .
N1 N 0.5632(9) 0.2012(7) 0.5952(5) 0.065(4) Uani 1 1 d . . .
N2 N 0.7542(9) 0.2403(8) 0.6712(5) 0.061(4) Uani 1 1 d . . .
N3 N 0.4517(8) 0.1175(7) 0.6437(5) 0.059(4) Uani 1 1 d . . .
N4 N 0.2642(9) 0.2740(7) 0.9068(5) 0.069(4) Uani 1 1 d . . .
N5 N 0.0834(8) 0.2532(7) 0.8314(5) 0.058(3) Uani 1 1 d . . .
N6 N 0.3899(9) 0.3810(9) 0.8785(6) 0.081(4) Uani 1 1 d . . .
N7 N 0.8081(8) 0.5218(7) 0.6573(5) 0.064(4) Uani 1 1 d . . .
N8 N 0.9005(8) 0.4907(7) 0.5808(5) 0.058(3) Uani 1 1 d . . .
N9 N 0.7469(8) 0.6204(7) 0.6168(5) 0.062(4) Uani 1 1 d . . .
N10 N 0.1864(8) 0.9484(6) 0.8421(5) 0.054(3) Uani 1 1 d . . .
N11 N 0.0940(8) 0.9932(8) 0.9145(5) 0.061(4) Uani 1 1 d . . .
N12 N 0.2532(9) 0.8643(7) 0.8946(5) 0.065(4) Uani 1 1 d . . .
C1 C 0.6930(11) 0.0905(9) 0.6004(6) 0.063(4) Uiso 1 1 d . . .
C2 C 0.7846(12) 0.1317(10) 0.6530(7) 0.080(5) Uiso 1 1 d . . .
H2A H 0.7672 0.1130 0.6807 0.096 Uiso 1 1 calc R . .
H2B H 0.8393 0.1201 0.6478 0.096 Uiso 1 1 calc R . .
C3 C 0.8195(12) 0.2114(10) 0.6712(6) 0.064(4) Uiso 1 1 d . . .
C4 C 0.9207(12) 0.2525(10) 0.6906(7) 0.074(5) Uiso 1 1 d . . .
H4 H 0.9659 0.2310 0.6912 0.089 Uiso 1 1 calc R . .
C5 C 0.9505(15) 0.3246(12) 0.7085(8) 0.091(6) Uiso 1 1 d . . .
H5 H 1.0180 0.3539 0.7219 0.109 Uiso 1 1 calc R . .
C6 C 0.8838(13) 0.3567(11) 0.7074(7) 0.088(6) Uiso 1 1 d . . .
H6 H 0.9062 0.4070 0.7195 0.106 Uiso 1 1 calc R . .
C7 C 0.7861(12) 0.3148(10) 0.6886(6) 0.063(4) Uiso 1 1 d . . .
C8 C 0.7109(11) 0.3480(9) 0.6835(6) 0.066(4) Uiso 1 1 d . . .
H8A H 0.6712 0.3328 0.6467 0.080 Uiso 1 1 calc R . .
H8B H 0.7454 0.4004 0.6948 0.080 Uiso 1 1 calc R . .
C9 C 0.6375(12) 0.3252(10) 0.7178(6) 0.063(4) Uiso 1 1 d . . .
C10 C 0.7039(12) 0.1171(9) 0.5555(6) 0.068(5) Uiso 1 1 d . . .
C11 C 0.7920(13) 0.1531(9) 0.5509(7) 0.079(5) Uiso 1 1 d . . .
H11 H 0.8497 0.1615 0.5771 0.095 Uiso 1 1 calc R . .
C12 C 0.7994(14) 0.1790(11) 0.5064(8) 0.098(6) Uiso 1 1 d . . .
H12 H 0.8604 0.2033 0.5030 0.118 Uiso 1 1 calc R . .
C13 C 0.7161(15) 0.1668(11) 0.4710(8) 0.101(6) Uiso 1 1 d . . .
H13 H 0.7193 0.1826 0.4417 0.122 Uiso 1 1 calc R . .
C14 C 0.6324(14) 0.1351(10) 0.4743(8) 0.090(6) Uiso 1 1 d . . .
H14 H 0.5762 0.1295 0.4482 0.108 Uiso 1 1 calc R . .
C15 C 0.6221(13) 0.1088(10) 0.5154(7) 0.086(5) Uiso 1 1 d . . .
H15 H 0.5590 0.0847 0.5165 0.103 Uiso 1 1 calc R . .
C16 C 0.6786(13) 0.0072(10) 0.5898(7) 0.080(5) Uiso 1 1 d . . .
C17 C 0.6469(14) -0.0290(12) 0.6201(9) 0.105(7) Uiso 1 1 d . . .
H17 H 0.6336 -0.0073 0.6490 0.126 Uiso 1 1 calc R . .
C18 C 0.6327(16) -0.1043(13) 0.6077(10) 0.121(7) Uiso 1 1 d . . .
H18 H 0.6025 -0.1331 0.6262 0.146 Uiso 1 1 calc R . .
C19 C 0.6613(17) -0.1319(15) 0.5715(10) 0.138(9) Uiso 1 1 d . . .
H19 H 0.6563 -0.1793 0.5667 0.166 Uiso 1 1 calc R . .
C20 C 0.6981(19) -0.0958(16) 0.5401(12) 0.165(10) Uiso 1 1 d . . .
H20 H 0.7153 -0.1176 0.5128 0.198 Uiso 1 1 calc R . .
C21 C 0.7099(16) -0.0173(14) 0.5517(10) 0.127(8) Uiso 1 1 d . . .
H21 H 0.7378 0.0121 0.5329 0.153 Uiso 1 1 calc R . .
C22 C 0.7043(11) 0.3544(10) 0.7773(7) 0.067(5) Uiso 1 1 d . . .
C23 C 0.7026(13) 0.3083(12) 0.8070(8) 0.090(6) Uiso 1 1 d . . .
H23 H 0.6661 0.2587 0.7911 0.108 Uiso 1 1 calc R . .
C24 C 0.7549(14) 0.3348(12) 0.8609(8) 0.093(6) Uiso 1 1 d . . .
H24 H 0.7514 0.3018 0.8799 0.112 Uiso 1 1 calc R . .
C25 C 0.8125(14) 0.4085(11) 0.8878(8) 0.093(6) Uiso 1 1 d . . .
H25 H 0.8465 0.4251 0.9238 0.111 Uiso 1 1 calc R . .
C26 C 0.8155(15) 0.4529(14) 0.8589(9) 0.115(7) Uiso 1 1 d . . .
H26 H 0.8545 0.5021 0.8752 0.138 Uiso 1 1 calc R . .
C27 C 0.7631(15) 0.4299(13) 0.8054(9) 0.105(6) Uiso 1 1 d . . .
H27 H 0.7662 0.4640 0.7874 0.126 Uiso 1 1 calc R . .
C28 C 0.5662(11) 0.3589(9) 0.7092(6) 0.058(4) Uiso 1 1 d . . .
C29 C 0.4876(14) 0.3337(11) 0.7240(7) 0.089(6) Uiso 1 1 d . . .
H29 H 0.4797 0.2948 0.7375 0.107 Uiso 1 1 calc R . .
C30 C 0.4188(15) 0.3616(11) 0.7206(8) 0.101(6) Uiso 1 1 d . . .
H30 H 0.3686 0.3438 0.7345 0.121 Uiso 1 1 calc R . .
C31 C 0.4190(15) 0.4122(12) 0.6987(8) 0.113(7) Uiso 1 1 d . . .
H31 H 0.3671 0.4272 0.6935 0.135 Uiso 1 1 calc R . .
C32 C 0.5040(15) 0.4442(12) 0.6827(8) 0.110(7) Uiso 1 1 d . . .
H32 H 0.5107 0.4820 0.6681 0.132 Uiso 1 1 calc R . .
C33 C 0.5752(14) 0.4152(11) 0.6905(7) 0.090(6) Uiso 1 1 d . . .
H33 H 0.6320 0.4362 0.6821 0.109 Uiso 1 1 calc R . .
C34 C 0.4096(13) 0.0375(10) 0.6182(8) 0.083(5) Uiso 1 1 d . . .
H34A H 0.4555 0.0178 0.6333 0.100 Uiso 1 1 calc R . .
H34B H 0.4006 0.0274 0.5808 0.100 Uiso 1 1 calc R . .
C35 C 0.3117(15) 0.0013(12) 0.6257(9) 0.124(8) Uiso 1 1 d . . .
H35A H 0.3206 0.0108 0.6630 0.149 Uiso 1 1 calc R . .
H35B H 0.2860 -0.0508 0.6096 0.149 Uiso 1 1 calc R . .
C36 C 0.2384(15) 0.0308(12) 0.6005(9) 0.112(7) Uiso 1 1 d . . .
H36A H 0.2274 0.0195 0.5629 0.134 Uiso 1 1 calc R . .
H36B H 0.1755 0.0081 0.6056 0.134 Uiso 1 1 calc R . .
C37 C 0.2779(13) 0.1088(10) 0.6242(8) 0.094(6) Uiso 1 1 d . . .
H37A H 0.2817 0.1194 0.6610 0.113 Uiso 1 1 calc R . .
H37B H 0.2333 0.1278 0.6066 0.113 Uiso 1 1 calc R . .
C38 C 0.3842(13) 0.1478(10) 0.6205(7) 0.089(6) Uiso 1 1 d . . .
H38A H 0.3794 0.1419 0.5838 0.107 Uiso 1 1 calc R . .
H38B H 0.4101 0.1993 0.6387 0.107 Uiso 1 1 calc R . .
C39 C 0.1931(11) 0.1771(9) 0.7778(6) 0.051(4) Uiso 1 1 d . . .
C40 C 0.1232(11) 0.1458(9) 0.8077(6) 0.067(5) Uiso 1 1 d . . .
H40A H 0.0872 0.0940 0.7908 0.080 Uiso 1 1 calc R . .
H40B H 0.1624 0.1532 0.8434 0.080 Uiso 1 1 calc R . .
C41 C 0.0515(12) 0.1797(11) 0.8097(7) 0.066(5) Uiso 1 1 d . . .
C42 C -0.0485(12) 0.1392(10) 0.7898(6) 0.073(5) Uiso 1 1 d . . .
H42 H -0.0724 0.0892 0.7748 0.087 Uiso 1 1 calc R . .
C43 C -0.1149(13) 0.1721(10) 0.7920(7) 0.078(5) Uiso 1 1 d . . .
H43 H -0.1827 0.1441 0.7783 0.094 Uiso 1 1 calc R . .
C44 C -0.0812(12) 0.2440(10) 0.8137(6) 0.068(5) Uiso 1 1 d . . .
H44 H -0.1250 0.2664 0.8150 0.081 Uiso 1 1 calc R . .
C45 C 0.0177(12) 0.2833(9) 0.8339(6) 0.065(4) Uiso 1 1 d . . .
C46 C 0.0590(11) 0.3664(9) 0.8603(6) 0.069(5) Uiso 1 1 d . . .
H46A H 0.0813 0.3902 0.8356 0.083 Uiso 1 1 calc R . .
H46B H 0.0045 0.3782 0.8656 0.083 Uiso 1 1 calc R . .
C47 C 0.1420(12) 0.3991(10) 0.9117(7) 0.071(5) Uiso 1 1 d . . .
C48 C 0.2693(11) 0.1407(9) 0.7796(6) 0.056(4) Uiso 1 1 d . . .
C49 C 0.3601(11) 0.1795(9) 0.7752(6) 0.059(4) Uiso 1 1 d . . .
H49 H 0.3747 0.2256 0.7715 0.071 Uiso 1 1 calc R . .
C50 C 0.4269(12) 0.1494(10) 0.7764(7) 0.075(5) Uiso 1 1 d . . .
H50 H 0.4886 0.1774 0.7753 0.090 Uiso 1 1 calc R . .
C51 C 0.4109(13) 0.0817(10) 0.7790(7) 0.080(5) Uiso 1 1 d . . .
H51 H 0.4586 0.0630 0.7779 0.096 Uiso 1 1 calc R . .
C52 C 0.3258(14) 0.0428(11) 0.7833(7) 0.098(6) Uiso 1 1 d . . .
H52 H 0.3154 -0.0028 0.7874 0.117 Uiso 1 1 calc R . .
C53 C 0.2488(13) 0.0686(10) 0.7818(7) 0.085(5) Uiso 1 1 d . . .
H53 H 0.1873 0.0393 0.7822 0.102 Uiso 1 1 calc R . .
C54 C 0.1327(12) 0.1585(11) 0.7201(7) 0.073(5) Uiso 1 1 d . . .
C55 C 0.1463(13) 0.2144(11) 0.6977(7) 0.085(5) Uiso 1 1 d . . .
H55 H 0.1867 0.2627 0.7166 0.102 Uiso 1 1 calc R . .
C56 C 0.0844(16) 0.1868(13) 0.6350(9) 0.113(7) Uiso 1 1 d . . .
H56 H 0.0918 0.2184 0.6148 0.136 Uiso 1 1 calc R . .
C57 C 0.0276(14) 0.1228(12) 0.6157(8) 0.095(6) Uiso 1 1 d . . .
H57 H -0.0144 0.1099 0.5815 0.114 Uiso 1 1 calc R . .
C58 C 0.0183(15) 0.0718(14) 0.6358(9) 0.116(7) Uiso 1 1 d . . .
H58 H -0.0224 0.0244 0.6148 0.139 Uiso 1 1 calc R . .
C59 C 0.0675(15) 0.0848(13) 0.6885(9) 0.103(6) Uiso 1 1 d . . .
H59 H 0.0587 0.0470 0.7032 0.124 Uiso 1 1 calc R . .
C60 C 0.1593(11) 0.4776(9) 0.9346(6) 0.060(4) Uiso 1 1 d . . .
C61 C 0.2408(15) 0.5281(12) 0.9347(8) 0.097(6) Uiso 1 1 d . . .
H61 H 0.2894 0.5170 0.9242 0.117 Uiso 1 1 calc R . .
C62 C 0.2489(17) 0.5972(13) 0.9511(9) 0.113(7) Uiso 1 1 d . . .
H62 H 0.3060 0.6354 0.9535 0.135 Uiso 1 1 calc R . .
C63 C 0.1724(19) 0.6121(14) 0.9645(10) 0.134(9) Uiso 1 1 d . . .
H63 H 0.1803 0.6602 0.9750 0.161 Uiso 1 1 calc R . .
C64 C 0.0937(15) 0.5637(12) 0.9631(8) 0.099(6) Uiso 1 1 d . . .
H64 H 0.0426 0.5747 0.9705 0.119 Uiso 1 1 calc R . .
C65 C 0.0875(14) 0.4961(12) 0.9506(8) 0.094(6) Uiso 1 1 d . . .
H65 H 0.0332 0.4595 0.9524 0.113 Uiso 1 1 calc R . .
C66 C 0.1162(12) 0.3579(9) 0.9519(6) 0.067(5) Uiso 1 1 d . . .
C67 C 0.1925(13) 0.3591(10) 0.9910(7) 0.084(5) Uiso 1 1 d . . .
H67 H 0.2565 0.3833 0.9911 0.101 Uiso 1 1 calc R . .
C68 C 0.1823(17) 0.3272(12) 1.0305(10) 0.128(8) Uiso 1 1 d . . .
H68 H 0.2349 0.3308 1.0579 0.154 Uiso 1 1 calc R . .
C69 C 0.0725(15) 0.2849(11) 1.0231(9) 0.107(7) Uiso 1 1 d . . .
H69 H 0.0603 0.2603 1.0474 0.129 Uiso 1 1 calc R . .
C70 C -0.0045(18) 0.2793(13) 0.9876(10) 0.131(8) Uiso 1 1 d . . .
H70 H -0.0693 0.2522 0.9850 0.157 Uiso 1 1 calc R . .
C71 C 0.0236(13) 0.3222(9) 0.9507(7) 0.082(5) Uiso 1 1 d . . .
H71 H -0.0275 0.3239 0.9252 0.098 Uiso 1 1 calc R . .
C72 C 0.449(2) 0.354(2) 0.8501(14) 0.074(10) Uiso 0.50 1 d P . .
C72' C 0.432(4) 0.453(3) 0.914(2) 0.147(19) Uiso 0.50 1 d P . .
C73' C 0.551(5) 0.491(3) 0.903(3) 0.18(2) Uiso 0.50 1 d P . .
C73 C 0.553(3) 0.417(2) 0.8611(15) 0.087(11) Uiso 0.50 1 d P . .
C74 C 0.609(2) 0.4448(18) 0.9242(12) 0.162(10) Uiso 1 1 d . . .
C75' C 0.562(3) 0.371(3) 0.8909(19) 0.111(14) Uiso 0.50 1 d P . .
C75 C 0.560(3) 0.466(2) 0.9590(16) 0.101(13) Uiso 0.50 1 d P . .
C76 C 0.444(3) 0.402(2) 0.9410(15) 0.086(11) Uiso 0.50 1 d P . .
C76' C 0.459(3) 0.335(2) 0.8890(17) 0.094(12) Uiso 0.50 1 d P . .
C77 C 0.6722(10) 0.4168(9) 0.5277(6) 0.051(4) Uiso 1 1 d . . .
C78 C 0.7383(11) 0.3859(9) 0.5589(6) 0.068(5) Uiso 1 1 d . . .
H78A H 0.7387 0.3967 0.5951 0.082 Uiso 1 1 calc R . .
H78B H 0.7109 0.3336 0.5438 0.082 Uiso 1 1 calc R . .
C79 C 0.8423(13) 0.4173(11) 0.5583(7) 0.071(5) Uiso 1 1 d . . .
C80 C 0.8829(14) 0.3740(11) 0.5333(7) 0.089(6) Uiso 1 1 d . . .
H80 H 0.8465 0.3243 0.5177 0.106 Uiso 1 1 calc R . .
C81 C 0.9757(14) 0.4059(11) 0.5324(7) 0.088(6) Uiso 1 1 d . . .
H81 H 1.0013 0.3782 0.5136 0.106 Uiso 1 1 calc R . .
C82 C 1.0328(13) 0.4772(10) 0.5582(7) 0.078(5) Uiso 1 1 d . . .
H82 H 1.0986 0.4967 0.5597 0.094 Uiso 1 1 calc R . .
C83 C 0.9939(12) 0.5206(9) 0.5822(6) 0.063(4) Uiso 1 1 d . . .
C84 C 1.0577(11) 0.5991(8) 0.6086(6) 0.059(4) Uiso 1 1 d . . .
H84A H 1.0446 0.6249 0.5836 0.071 Uiso 1 1 calc R . .
H84B H 1.1261 0.6049 0.6154 0.071 Uiso 1 1 calc R . .
C85 C 1.0488(10) 0.6369(9) 0.6601(6) 0.054(4) Uiso 1 1 d . . .
C86 C 0.5657(10) 0.3846(9) 0.5313(6) 0.055(4) Uiso 1 1 d . . .
C87 C 0.5248(13) 0.3203(10) 0.5424(7) 0.082(5) Uiso 1 1 d . . .
H87 H 0.5615 0.2927 0.5483 0.099 Uiso 1 1 calc R . .
C88 C 0.4336(15) 0.2979(11) 0.5447(8) 0.101(6) Uiso 1 1 d . . .
H88 H 0.4082 0.2549 0.5528 0.121 Uiso 1 1 calc R . .
C89 C 0.3766(15) 0.3344(11) 0.5359(8) 0.098(6) Uiso 1 1 d . . .
H89 H 0.3135 0.3174 0.5386 0.118 Uiso 1 1 calc R . .
C90 C 0.4122(14) 0.3987(11) 0.5225(8) 0.094(6) Uiso 1 1 d . . .
H90 H 0.3725 0.4236 0.5141 0.113 Uiso 1 1 calc R . .
C91 C 0.5104(12) 0.4238(10) 0.5225(7) 0.080(5) Uiso 1 1 d . . .
H91 H 0.5381 0.4678 0.5162 0.096 Uiso 1 1 calc R . .
C92 C 0.6655(11) 0.3976(10) 0.4699(6) 0.062(4) Uiso 1 1 d . . .
C93 C 0.6280(14) 0.3250(12) 0.4400(8) 0.100(6) Uiso 1 1 d . . .
H93 H 0.6066 0.2890 0.4556 0.120 Uiso 1 1 calc R . .
C94 C 0.6216(16) 0.3042(14) 0.3851(10) 0.127(8) Uiso 1 1 d . . .
H94 H 0.5957 0.2558 0.3650 0.152 Uiso 1 1 calc R . .
C95 C 0.6546(15) 0.3579(13) 0.3646(10) 0.112(7) Uiso 1 1 d . . .
H95 H 0.6583 0.3470 0.3307 0.134 Uiso 1 1 calc R . .
C96 C 0.6811(12) 0.4239(11) 0.3908(7) 0.087(6) Uiso 1 1 d . . .
H96 H 0.6938 0.4586 0.3733 0.105 Uiso 1 1 calc R . .
C97 C 0.6926(11) 0.4481(10) 0.4459(6) 0.069(5) Uiso 1 1 d . . .
H97 H 0.7180 0.4973 0.4642 0.083 Uiso 1 1 calc R . .
C98 C 1.1277(12) 0.7145(10) 0.6813(6) 0.065(4) Uiso 1 1 d . . .
C99 C 1.106(2) 0.7693(16) 0.6685(11) 0.168(11) Uiso 1 1 d . . .
H99 H 1.0408 0.7636 0.6569 0.202 Uiso 1 1 calc R . .
C100 C 1.184(2) 0.8363(15) 0.6725(11) 0.150(9) Uiso 1 1 d . . .
H100 H 1.1710 0.8664 0.6533 0.181 Uiso 1 1 calc R . .
C101 C 1.2786(17) 0.8545(13) 0.7058(9) 0.120(8) Uiso 1 1 d . . .
H101 H 1.3275 0.9013 0.7165 0.144 Uiso 1 1 calc R . .
C102 C 1.2961(15) 0.8005(12) 0.7220(8) 0.102(6) Uiso 1 1 d . . .
H102 H 1.3600 0.8108 0.7429 0.122 Uiso 1 1 calc R . .
C103 C 1.2238(13) 0.7299(11) 0.7093(7) 0.081(5) Uiso 1 1 d . . .
H103 H 1.2408 0.6942 0.7198 0.098 Uiso 1 1 calc R . .
C104 C 1.0633(11) 0.6000(9) 0.7040(6) 0.069(5) Uiso 1 1 d . . .
C105 C 1.1124(12) 0.5522(10) 0.7030(7) 0.084(5) Uiso 1 1 d . . .
H105 H 1.1355 0.5410 0.6752 0.101 Uiso 1 1 calc R . .
C106 C 1.1260(14) 0.5215(11) 0.7449(8) 0.098(6) Uiso 1 1 d . . .
H106 H 1.1587 0.4904 0.7444 0.117 Uiso 1 1 calc R . .
C107 C 1.0919(14) 0.5370(11) 0.7860(8) 0.103(6) Uiso 1 1 d . . .
H107 H 1.1039 0.5182 0.8138 0.124 Uiso 1 1 calc R . .
C108 C 1.0418(13) 0.5789(11) 0.7857(8) 0.100(6) Uiso 1 1 d . . .
H108 H 1.0166 0.5878 0.8130 0.119 Uiso 1 1 calc R . .
C109 C 1.0255(12) 0.6113(9) 0.7433(7) 0.076(5) Uiso 1 1 d . . .
H109 H 0.9890 0.6397 0.7434 0.092 Uiso 1 1 calc R . .
C110 C 0.6650(12) 0.5869(10) 0.6387(7) 0.085(5) Uiso 1 1 d . . .
H11A H 0.6939 0.5892 0.6748 0.101 Uiso 1 1 calc R . .
H11B H 0.6268 0.5363 0.6182 0.101 Uiso 1 1 calc R . .
C111 C 0.5942(15) 0.6293(11) 0.6363(9) 0.111(7) Uiso 1 1 d . . .
H11C H 0.5536 0.6177 0.6001 0.134 Uiso 1 1 calc R . .
H11D H 0.5508 0.6146 0.6565 0.134 Uiso 1 1 calc R . .
C112 C 0.6563(17) 0.7094(13) 0.6584(10) 0.126(8) Uiso 1 1 d . . .
H11E H 0.6124 0.7345 0.6536 0.151 Uiso 1 1 calc R . .
H11F H 0.6871 0.7207 0.6959 0.151 Uiso 1 1 calc R . .
C113 C 0.7353(15) 0.7396(12) 0.6357(9) 0.123(8) Uiso 1 1 d . . .
H11G H 0.7721 0.7913 0.6528 0.148 Uiso 1 1 calc R . .
H11H H 0.7074 0.7310 0.5982 0.148 Uiso 1 1 calc R . .
C114 C 0.8036(14) 0.6972(11) 0.6468(8) 0.098(6) Uiso 1 1 d . . .
H11I H 0.8613 0.7167 0.6363 0.117 Uiso 1 1 calc R . .
H11J H 0.8259 0.7026 0.6841 0.117 Uiso 1 1 calc R . .
C115 C -0.0504(11) 0.8419(9) 0.8476(6) 0.057(4) Uiso 1 1 d . . .
C116 C -0.0579(11) 0.8835(8) 0.8998(6) 0.062(4) Uiso 1 1 d . . .
H11K H -0.1271 0.8731 0.8953 0.074 Uiso 1 1 calc R . .
H11L H -0.0337 0.8650 0.9277 0.074 Uiso 1 1 calc R . .
C117 C -0.0009(12) 0.9647(9) 0.9169(6) 0.064(4) Uiso 1 1 d . . .
C118 C -0.0390(12) 1.0123(10) 0.9377(7) 0.069(5) Uiso 1 1 d . . .
H118 H -0.1012 0.9934 0.9413 0.083 Uiso 1 1 calc R . .
C119 C 0.0114(12) 1.0855(10) 0.9529(6) 0.068(5) Uiso 1 1 d . . .
H119 H -0.0161 1.1163 0.9663 0.082 Uiso 1 1 calc R . .
C120 C 0.1049(11) 1.1133(9) 0.9480(6) 0.065(4) Uiso 1 1 d . . .
H120 H 0.1392 1.1633 0.9570 0.078 Uiso 1 1 calc R . .
C121 C 0.1469(11) 1.0689(10) 0.9305(6) 0.056(4) Uiso 1 1 d . . .
C122 C 0.2432(10) 1.0959(9) 0.9239(6) 0.060(4) Uiso 1 1 d . . .
H12A H 0.2679 1.1482 0.9319 0.072 Uiso 1 1 calc R . .
H12B H 0.2364 1.0758 0.8874 0.072 Uiso 1 1 calc R . .
C123 C 0.3194(11) 1.0762(10) 0.9596(6) 0.055(4) Uiso 1 1 d . . .
C124 C -0.1264(12) 0.7618(10) 0.8308(6) 0.067(5) Uiso 1 1 d . . .
C125 C -0.0946(17) 0.7064(13) 0.8275(9) 0.117(7) Uiso 1 1 d . . .
H125 H -0.0282 0.7141 0.8351 0.141 Uiso 1 1 calc R . .
C126 C -0.169(2) 0.6389(16) 0.8120(11) 0.151(9) Uiso 1 1 d . . .
H126 H -0.1490 0.6008 0.8101 0.181 Uiso 1 1 calc R . .
C127 C -0.2678(16) 0.6193(13) 0.7991(8) 0.103(6) Uiso 1 1 d . . .
H127 H -0.3122 0.5711 0.7889 0.124 Uiso 1 1 calc R . .
C128 C -0.296(2) 0.6719(15) 0.8019(10) 0.141(9) Uiso 1 1 d . . .
H128 H -0.3629 0.6626 0.7967 0.170 Uiso 1 1 calc R . .
C129 C -0.2291(19) 0.7419(15) 0.8126(10) 0.133(8) Uiso 1 1 d . . .
H129 H -0.2527 0.7772 0.8076 0.160 Uiso 1 1 calc R . .
C130 C -0.0699(11) 0.8729(9) 0.8019(6) 0.066(4) Uiso 1 1 d . . .
C131 C -0.1330(12) 0.9128(9) 0.7965(7) 0.076(5) Uiso 1 1 d . . .
H131 H -0.1612 0.9218 0.8223 0.092 Uiso 1 1 calc R . .
C132 C -0.1512(13) 0.9371(10) 0.7544(7) 0.088(6) Uiso 1 1 d . . .
H132 H -0.1953 0.9596 0.7505 0.106 Uiso 1 1 calc R . .
C133 C -0.1070(14) 0.9292(11) 0.7185(8) 0.105(7) Uiso 1 1 d . . .
H133 H -0.1222 0.9459 0.6898 0.126 Uiso 1 1 calc R . .
C134 C -0.0397(14) 0.8974(10) 0.7214(8) 0.100(6) Uiso 1 1 d . . .
H134 H -0.0071 0.8949 0.6968 0.120 Uiso 1 1 calc R . .
C135 C -0.0227(12) 0.8681(10) 0.7653(7) 0.082(5) Uiso 1 1 d . . .
H135 H 0.0213 0.8456 0.7685 0.098 Uiso 1 1 calc R . .
C136 C 0.4233(12) 1.1082(10) 0.9502(7) 0.069(5) Uiso 1 1 d . . .
C137 C 0.4870(12) 1.0739(10) 0.9651(7) 0.077(5) Uiso 1 1 d . . .
H137 H 0.4658 1.0329 0.9759 0.093 Uiso 1 1 calc R . .
C138 C 0.5869(14) 1.1048(11) 0.9629(8) 0.093(6) Uiso 1 1 d . . .
H138 H 0.6344 1.0879 0.9759 0.111 Uiso 1 1 calc R . .
C139 C 0.6076(15) 1.1598(11) 0.9409(8) 0.102(6) Uiso 1 1 d . . .
H139 H 0.6697 1.1776 0.9371 0.122 Uiso 1 1 calc R . .
C140 C 0.5432(16) 1.1913(12) 0.9238(9) 0.119(7) Uiso 1 1 d . . .
H140 H 0.5618 1.2283 0.9087 0.143 Uiso 1 1 calc R . .
C141 C 0.4510(15) 1.1669(11) 0.9297(8) 0.103(6) Uiso 1 1 d . . .
H141 H 0.4078 1.1888 0.9203 0.123 Uiso 1 1 calc R . .
C142 C 0.3376(12) 1.1158(10) 1.0175(7) 0.068(5) Uiso 1 1 d . . .
C143 C 0.3151(11) 1.0727(10) 1.0495(7) 0.075(5) Uiso 1 1 d . . .
H143 H 0.2915 1.0224 1.0367 0.090 Uiso 1 1 calc R . .
C144 C 0.3299(14) 1.1094(13) 1.1051(9) 0.103(6) Uiso 1 1 d . . .
H144 H 0.3143 1.0841 1.1287 0.124 Uiso 1 1 calc R . .
C145 C 0.3682(14) 1.1832(13) 1.1187(9) 0.108(7) Uiso 1 1 d . . .
H145 H 0.3828 1.2072 1.1540 0.129 Uiso 1 1 calc R . .
C146 C 0.3871(17) 1.2249(15) 1.0891(10) 0.138(9) Uiso 1 1 d . . .
H146 H 0.4078 1.2749 1.1024 0.165 Uiso 1 1 calc R . .
C147 C 0.3753(14) 1.1921(12) 1.0361(9) 0.100(6) Uiso 1 1 d . . .
H147 H 0.3920 1.2200 1.0142 0.120 Uiso 1 1 calc R . .
C148 C 0.3310(12) 0.8866(10) 0.8691(7) 0.077(5) Uiso 1 1 d . . .
H14A H 0.3692 0.9386 0.8833 0.092 Uiso 1 1 calc R . .
H14B H 0.2997 0.8748 0.8315 0.092 Uiso 1 1 calc R . .
C149 C 0.4004(14) 0.8468(10) 0.8792(8) 0.099(6) Uiso 1 1 d . . .
H14C H 0.4489 0.8606 0.8615 0.119 Uiso 1 1 calc R . .
H14D H 0.4358 0.8622 0.9167 0.119 Uiso 1 1 calc R . .
C150 C 0.3474(13) 0.7679(10) 0.8609(8) 0.091(6) Uiso 1 1 d . . .
H15A H 0.3933 0.7453 0.8695 0.109 Uiso 1 1 calc R . .
H15B H 0.3162 0.7513 0.8229 0.109 Uiso 1 1 calc R . .
C151 C 0.2684(14) 0.7465(11) 0.8876(8) 0.106(7) Uiso 1 1 d . . .
H15C H 0.2297 0.6945 0.8743 0.127 Uiso 1 1 calc R . .
H15D H 0.2997 0.7598 0.9253 0.127 Uiso 1 1 calc R . .
C152 C 0.2019(13) 0.7866(11) 0.8753(8) 0.086(6) Uiso 1 1 d . . .
H15E H 0.1707 0.7721 0.8375 0.103 Uiso 1 1 calc R . .
H15F H 0.1498 0.7721 0.8907 0.103 Uiso 1 1 calc R . .
C153 C 0.612(5) 0.445(3) 0.179(3) 0.42(4) Uiso 1 1 d . . .
H15G H 0.5944 0.4859 0.1873 0.510 Uiso 1 1 calc R . .
H15H H 0.6821 0.4636 0.1837 0.510 Uiso 1 1 calc R . .
O9 O 0.311(2) 0.0104(15) 0.1919(12) 0.254(11) Uiso 1 1 d . . .
C154 C 0.419(2) 0.0612(15) 0.2330(12) 0.168(11) Uiso 1 1 d . . .
H15I H 0.4352 0.0395 0.2603 0.201 Uiso 1 1 calc R . .
H15J H 0.4681 0.0663 0.2151 0.201 Uiso 1 1 calc R . .
C155 C 0.421(3) 0.135(2) 0.2570(16) 0.277(19) Uiso 1 1 d . . .
H15K H 0.4849 0.1656 0.2822 0.416 Uiso 1 1 calc R . .
H15L H 0.3716 0.1292 0.2743 0.416 Uiso 1 1 calc R . .
H15M H 0.4062 0.1564 0.2297 0.416 Uiso 1 1 calc R . .
C156 C 0.331(2) -0.0415(18) 0.1630(14) 0.213(14) Uiso 1 1 d . . .
H15N H 0.3531 -0.0699 0.1834 0.256 Uiso 1 1 calc R . .
H15O H 0.3773 -0.0222 0.1453 0.256 Uiso 1 1 calc R . .
C157 C 0.2234(17) -0.0830(13) 0.1254(10) 0.139(8) Uiso 1 1 d . . .
H15P H 0.2192 -0.1241 0.0995 0.209 Uiso 1 1 calc R . .
H15Q H 0.2037 -0.0514 0.1080 0.209 Uiso 1 1 calc R . .
H15R H 0.1804 -0.0993 0.1451 0.209 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
Os Os -1.2165 7.6030 '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'
O O 0.0106 0.0060 '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'
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'
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
N1 Os1 O2 103.1(5) . . ?
N1 Os1 O1 97.3(5) . . ?
O2 Os1 O1 158.1(4) . . ?
N1 Os1 N2 99.5(5) . . ?
O2 Os1 N2 90.7(4) . . ?
O1 Os1 N2 93.6(5) . . ?
N1 Os1 N3 93.5(5) . . ?
O2 Os1 N3 82.0(4) . . ?
O1 Os1 N3 89.1(4) . . ?
N2 Os1 N3 166.3(5) . . ?
N1 Os1 Cl1 171.5(4) . . ?
O2 Os1 Cl1 79.3(3) . . ?
O1 Os1 Cl1 79.3(3) . . ?
N2 Os1 Cl1 88.6(3) . . ?
N3 Os1 Cl1 78.7(3) . . ?
N4 Os2 O3 102.3(6) . . ?
N4 Os2 O4 100.0(6) . . ?
O3 Os2 O4 156.7(4) . . ?
N4 Os2 N5 99.0(5) . . ?
O3 Os2 N5 88.9(4) . . ?
O4 Os2 N5 94.2(5) . . ?
N4 Os2 N6 93.8(6) . . ?
O3 Os2 N6 86.9(5) . . ?
O4 Os2 N6 85.0(5) . . ?
N5 Os2 N6 167.2(5) . . ?
N4 Os2 Cl2 172.0(5) . . ?
O3 Os2 Cl2 77.5(3) . . ?
O4 Os2 Cl2 79.4(3) . . ?
N5 Os2 Cl2 89.0(3) . . ?
N6 Os2 Cl2 78.3(4) . . ?
N7 Os3 O5 104.0(5) . . ?
N7 Os3 O6 99.9(5) . . ?
O5 Os3 O6 155.2(4) . . ?
N7 Os3 N8 99.3(5) . . ?
O5 Os3 N8 88.7(4) . . ?
O6 Os3 N8 94.1(4) . . ?
N7 Os3 N9 95.9(5) . . ?
O5 Os3 N9 81.1(4) . . ?
O6 Os3 N9 89.9(4) . . ?
N8 Os3 N9 163.4(5) . . ?
N7 Os3 Cl3 172.9(5) . . ?
O5 Os3 Cl3 77.1(3) . . ?
O6 Os3 Cl3 78.4(3) . . ?
N8 Os3 Cl3 87.7(3) . . ?
N9 Os3 Cl3 77.3(3) . . ?
N10 Os4 O7 99.1(5) . . ?
N10 Os4 O8 100.0(5) . . ?
O7 Os4 O8 159.9(4) . . ?
N10 Os4 N11 100.1(5) . . ?
O7 Os4 N11 93.6(5) . . ?
O8 Os4 N11 89.3(4) . . ?
N10 Os4 N12 93.2(5) . . ?
O7 Os4 N12 90.5(5) . . ?
O8 Os4 N12 82.2(5) . . ?
N11 Os4 N12 165.3(5) . . ?
N10 Os4 Cl4 171.4(4) . . ?
O7 Os4 Cl4 80.7(3) . . ?
O8 Os4 Cl4 79.4(3) . . ?
N11 Os4 Cl4 88.4(3) . . ?
N12 Os4 Cl4 78.3(4) . . ?
C1 O1 Os1 119.5(10) . . ?
C9 O2 Os1 126.0(9) . . ?
C39 O3 Os2 124.4(8) . . ?
C47 O4 Os2 122.7(10) . . ?
C77 O5 Os3 125.4(8) . . ?
C85 O6 Os3 122.3(9) . . ?
C115 O7 Os4 122.5(9) . . ?
C123 O8 Os4 122.9(8) . . ?
C3 N2 C7 119.5(14) . . ?
C3 N2 Os1 124.0(12) . . ?
C7 N2 Os1 116.4(9) . . ?
C38 N3 C34 109.9(14) . . ?
C38 N3 Os1 110.8(10) . . ?
C34 N3 Os1 117.7(9) . . ?
C45 N5 C41 120.4(13) . . ?
C45 N5 Os2 124.0(11) . . ?
C41 N5 Os2 115.6(10) . . ?
C72' N6 C72 120(3) . . ?
C72' N6 C76 56(2) . . ?
C72 N6 C76 108.6(19) . . ?
C72' N6 C76' 114(3) . . ?
C72 N6 C76' 45.0(16) . . ?
C76 N6 C76' 70(2) . . ?
C72' N6 Os2 121(2) . . ?
C72 N6 Os2 118.7(17) . . ?
C76 N6 Os2 107.0(15) . . ?
C76' N6 Os2 109.4(16) . . ?
C83 N8 C79 123.0(14) . . ?
C83 N8 Os3 121.6(11) . . ?
C79 N8 Os3 115.3(10) . . ?
C114 N9 C110 110.0(14) . . ?
C114 N9 Os3 116.9(10) . . ?
C110 N9 Os3 109.6(9) . . ?
C117 N11 C121 119.5(13) . . ?
C117 N11 Os4 122.4(11) . . ?
C121 N11 Os4 117.8(9) . . ?
C152 N12 C148 108.5(13) . . ?
C152 N12 Os4 118.4(10) . . ?
C148 N12 Os4 113.6(9) . . ?
O1 C1 C10 114.8(13) . . ?
O1 C1 C2 108.0(13) . . ?
C10 C1 C2 115.2(14) . . ?
O1 C1 C16 100.8(12) . . ?
C10 C1 C16 113.0(15) . . ?
C2 C1 C16 103.6(13) . . ?
C3 C2 C1 116.1(14) . . ?
N2 C3 C4 122.8(17) . . ?
N2 C3 C2 119.1(15) . . ?
C4 C3 C2 117.9(15) . . ?
C5 C4 C3 116.8(17) . . ?
C4 C5 C6 122(2) . . ?
C7 C6 C5 119.5(19) . . ?
C6 C7 N2 119.5(15) . . ?
C6 C7 C8 121.1(17) . . ?
N2 C7 C8 119.3(14) . . ?
C7 C8 C9 113.3(12) . . ?
O2 C9 C28 110.2(14) . . ?
O2 C9 C22 109.2(14) . . ?
C28 C9 C22 110.7(14) . . ?
O2 C9 C8 110.9(13) . . ?
C28 C9 C8 108.8(13) . . ?
C22 C9 C8 107.1(13) . . ?
C11 C10 C15 115.2(16) . . ?
C11 C10 C1 123.5(15) . . ?
C15 C10 C1 121.3(16) . . ?
C10 C11 C12 121.7(17) . . ?
C13 C12 C11 116.9(19) . . ?
C14 C13 C12 124(2) . . ?
C13 C14 C15 121(2) . . ?
C14 C15 C10 121.3(18) . . ?
C17 C16 C21 124(2) . . ?
C17 C16 C1 120.6(19) . . ?
C21 C16 C1 114.7(18) . . ?
C16 C17 C18 118(2) . . ?
C19 C18 C17 121(2) . . ?
C18 C19 C20 123(3) . . ?
C19 C20 C21 116(3) . . ?
C16 C21 C20 117(2) . . ?
C23 C22 C27 115.4(18) . . ?
C23 C22 C9 120.5(18) . . ?
C27 C22 C9 123.8(17) . . ?
C22 C23 C24 121(2) . . ?
C23 C24 C25 123(2) . . ?
C26 C25 C24 116(2) . . ?
C25 C26 C27 123(3) . . ?
C26 C27 C22 121(2) . . ?
C29 C28 C33 116.5(16) . . ?
C29 C28 C9 116.9(16) . . ?
C33 C28 C9 126.5(15) . . ?
C28 C29 C30 123.2(19) . . ?
C31 C30 C29 123(2) . . ?
C30 C31 C32 117(2) . . ?
C33 C32 C31 116.4(19) . . ?
C28 C33 C32 123.6(17) . . ?
N3 C34 C35 110.7(15) . . ?
C34 C35 C36 109.5(17) . . ?
C37 C36 C35 109(2) . . ?
C36 C37 C38 111.7(16) . . ?
N3 C38 C37 110.8(13) . . ?
O3 C39 C54 112.1(14) . . ?
O3 C39 C40 112.7(13) . . ?
C54 C39 C40 109.3(13) . . ?
O3 C39 C48 105.7(12) . . ?
C54 C39 C48 107.5(12) . . ?
C40 C39 C48 109.4(12) . . ?
C41 C40 C39 112.7(12) . . ?
C42 C41 N5 117.7(15) . . ?
C42 C41 C40 121.5(17) . . ?
N5 C41 C40 120.8(15) . . ?
C41 C42 C43 120.6(17) . . ?
C44 C43 C42 120.2(17) . . ?
C43 C44 C45 118.7(16) . . ?
N5 C45 C44 122.4(16) . . ?
N5 C45 C46 117.7(14) . . ?
C44 C45 C46 119.9(15) . . ?
C47 C46 C45 118.0(14) . . ?
O4 C47 C46 111.4(14) . . ?
O4 C47 C60 107.5(13) . . ?
C46 C47 C60 109.1(14) . . ?
O4 C47 C66 109.3(13) . . ?
C46 C47 C66 111.0(14) . . ?
C60 C47 C66 108.4(14) . . ?
C49 C48 C53 117.9(14) . . ?
C49 C48 C39 117.8(14) . . ?
C53 C48 C39 124.2(13) . . ?
C50 C49 C48 119.1(15) . . ?
C51 C50 C49 124.8(17) . . ?
C52 C51 C50 118.1(17) . . ?
C51 C52 C53 122.0(19) . . ?
C48 C53 C52 117.9(16) . . ?
C55 C54 C59 120.3(17) . . ?
C55 C54 C39 117.7(17) . . ?
C59 C54 C39 122.0(17) . . ?
C54 C55 C56 113.1(18) . . ?
C57 C56 C55 117(2) . . ?
C56 C57 C58 129(3) . . ?
C57 C58 C59 121(3) . . ?
C58 C59 C54 119(2) . . ?
C61 C60 C65 120.9(18) . . ?
C61 C60 C47 117.5(16) . . ?
C65 C60 C47 121.3(16) . . ?
C60 C61 C62 115(2) . . ?
C61 C62 C63 121(2) . . ?
C64 C63 C62 124(3) . . ?
C63 C64 C65 116(2) . . ?
C64 C65 C60 123(2) . . ?
C71 C66 C67 117.9(16) . . ?
C71 C66 C47 123.7(15) . . ?
C67 C66 C47 118.4(15) . . ?
C66 C67 C68 125.5(19) . . ?
C67 C68 C69 111(2) . . ?
C70 C69 C68 128(2) . . ?
C69 C70 C71 111(2) . . ?
C66 C71 C70 125.3(17) . . ?
C76' C72 N6 74(3) . . ?
C76' C72 C73 104(3) . . ?
N6 C72 C73 111(3) . . ?
C76' C72 C75' 58(3) . . ?
N6 C72 C75' 112(3) . . ?
C73 C72 C75' 50(2) . . ?
N6 C72' C76 69(3) . . ?
N6 C72' C73' 102(4) . . ?
C76 C72' C73' 104(4) . . ?
N6 C72' C75 106(3) . . ?
C76 C72' C75 58(3) . . ?
C73' C72' C75 54(3) . . ?
C74 C73' C75 51(2) . . ?
C74 C73' C73 58(3) . . ?
C75 C73' C73 100(4) . . ?
C74 C73' C72' 103(4) . . ?
C75 C73' C72' 66(3) . . ?
C73 C73' C72' 103(4) . . ?
C75' C73 C72 69(3) . . ?
C75' C73 C74 56(2) . . ?
C72 C73 C74 107(3) . . ?
C75' C73 C73' 106(3) . . ?
C72 C73 C73' 103(3) . . ?
C74 C73 C73' 57(3) . . ?
C75 C74 C75' 116(3) . . ?
C75 C74 C73' 68(3) . . ?
C75' C74 C73' 110(4) . . ?
C75 C74 C73 120(3) . . ?
C75' C74 C73 54(2) . . ?
C73' C74 C73 65(3) . . ?
C73 C75' C74 70(3) . . ?
C73 C75' C76' 101(3) . . ?
C74 C75' C76' 112(4) . . ?
C73 C75' C72 61(2) . . ?
C74 C75' C72 110(3) . . ?
C76' C75' C72 44(2) . . ?
C74 C75 C76 109(3) . . ?
C74 C75 C73' 61(3) . . ?
C76 C75 C73' 99(3) . . ?
C74 C75 C72' 105(3) . . ?
C76 C75 C72' 46(2) . . ?
C73' C75 C72' 60(3) . . ?
C72' C76 N6 55(3) . . ?
C72' C76 C75 76(3) . . ?
N6 C76 C75 110(2) . . ?
C72' C76 C76' 101(3) . . ?
N6 C76 C76' 55.3(18) . . ?
C75 C76 C76' 96(2) . . ?
C72 C76' C75' 78(3) . . ?
C72 C76' N6 61(2) . . ?
C75' C76' N6 116(3) . . ?
C72 C76' C76 108(3) . . ?
C75' C76' C76 104(3) . . ?
N6 C76' C76 54.3(17) . . ?
O5 C77 C92 109.3(13) . . ?
O5 C77 C78 111.2(13) . . ?
C92 C77 C78 110.9(13) . . ?
O5 C77 C86 106.7(11) . . ?
C92 C77 C86 108.9(12) . . ?
C78 C77 C86 109.7(12) . . ?
C79 C78 C77 111.6(13) . . ?
N8 C79 C80 117.6(15) . . ?
N8 C79 C78 121.0(15) . . ?
C80 C79 C78 121.3(17) . . ?
C81 C80 C79 118.6(19) . . ?
C80 C81 C82 121.7(19) . . ?
C81 C82 C83 120.2(17) . . ?
N8 C83 C82 118.5(17) . . ?
N8 C83 C84 122.8(14) . . ?
C82 C83 C84 118.7(15) . . ?
C83 C84 C85 118.8(13) . . ?
O6 C85 C98 107.9(12) . . ?
O6 C85 C84 109.7(12) . . ?
C98 C85 C84 108.4(12) . . ?
O6 C85 C104 108.5(11) . . ?
C98 C85 C104 107.7(13) . . ?
C84 C85 C104 114.4(12) . . ?
C91 C86 C87 118.9(15) . . ?
C91 C86 C77 116.0(14) . . ?
C87 C86 C77 125.1(14) . . ?
C88 C87 C86 120.3(18) . . ?
C87 C88 C89 123(2) . . ?
C88 C89 C90 120(2) . . ?
C91 C90 C89 117.0(18) . . ?
C86 C91 C90 121.0(17) . . ?
C97 C92 C93 117.8(16) . . ?
C97 C92 C77 122.6(16) . . ?
C93 C92 C77 119.6(16) . . ?
C92 C93 C94 121(2) . . ?
C95 C94 C93 117(2) . . ?
C96 C95 C94 121(2) . . ?
C95 C96 C97 124(2) . . ?
C92 C97 C96 118.0(18) . . ?
C99 C98 C103 118(2) . . ?
C99 C98 C85 120.4(19) . . ?
C103 C98 C85 121.4(16) . . ?
C98 C99 C100 121(3) . . ?
C101 C100 C99 118(3) . . ?
C102 C101 C100 116(2) . . ?
C101 C102 C103 124(2) . . ?
C98 C103 C102 119.1(18) . . ?
C109 C104 C105 118.4(15) . . ?
C109 C104 C85 119.9(14) . . ?
C105 C104 C85 121.7(14) . . ?
C104 C105 C106 119.3(16) . . ?
C107 C106 C105 121.2(18) . . ?
C108 C107 C106 120(2) . . ?
C107 C108 C109 121.1(18) . . ?
C104 C109 C108 120.2(16) . . ?
N9 C110 C111 110.0(13) . . ?
C112 C111 C110 109.2(17) . . ?
C113 C112 C111 117(2) . . ?
C112 C113 C114 104.1(17) . . ?
N9 C114 C113 108.8(16) . . ?
O7 C115 C130 111.4(11) . . ?
O7 C115 C124 106.3(12) . . ?
C130 C115 C124 108.9(14) . . ?
O7 C115 C116 107.0(12) . . ?
C130 C115 C116 115.0(12) . . ?
C124 C115 C116 107.7(12) . . ?
C117 C116 C115 114.5(12) . . ?
N11 C117 C118 118.4(16) . . ?
N11 C117 C116 119.6(14) . . ?
C118 C117 C116 121.9(14) . . ?
C119 C118 C117 122.3(16) . . ?
C118 C119 C120 118.5(16) . . ?
C121 C120 C119 121.1(17) . . ?
C120 C121 N11 120.0(14) . . ?
C120 C121 C122 122.6(16) . . ?
N11 C121 C122 117.3(14) . . ?
C121 C122 C123 112.6(12) . . ?
O8 C123 C142 113.0(13) . . ?
O8 C123 C122 113.7(13) . . ?
C142 C123 C122 108.0(12) . . ?
O8 C123 C136 106.6(12) . . ?
C142 C123 C136 105.8(14) . . ?
C122 C123 C136 109.4(12) . . ?
C125 C124 C129 117(2) . . ?
C125 C124 C115 120.3(17) . . ?
C129 C124 C115 122.5(18) . . ?
C126 C125 C124 114(2) . . ?
C127 C126 C125 130(3) . . ?
C128 C127 C126 115(3) . . ?
C127 C128 C129 120(3) . . ?
C128 C129 C124 123(2) . . ?
C135 C130 C131 116.3(15) . . ?
C135 C130 C115 120.7(14) . . ?
C131 C130 C115 123.0(13) . . ?
C132 C131 C130 121.1(15) . . ?
C133 C132 C131 120.8(18) . . ?
C132 C133 C134 124(2) . . ?
C133 C134 C135 116.2(18) . . ?
C130 C135 C134 121.8(16) . . ?
C137 C136 C141 122.0(16) . . ?
C137 C136 C123 114.5(15) . . ?
C141 C136 C123 123.4(15) . . ?
C136 C137 C138 117.8(17) . . ?
C139 C138 C137 116.8(17) . . ?
C138 C139 C140 125(2) . . ?
C141 C140 C139 119(2) . . ?
C140 C141 C136 119.0(19) . . ?
C143 C142 C147 122.5(18) . . ?
C143 C142 C123 116.8(16) . . ?
C147 C142 C123 120.7(17) . . ?
C142 C143 C144 117.8(18) . . ?
C145 C144 C143 114(2) . . ?
C146 C145 C144 129(3) . . ?
C145 C146 C147 118(3) . . ?
C142 C147 C146 118(2) . . ?
N12 C148 C149 110.1(13) . . ?
C150 C149 C148 112.8(16) . . ?
C149 C150 C151 108.8(17) . . ?
C152 C151 C150 107.8(15) . . ?
N12 C152 C151 113.8(16) . . ?
Cl6 C153 Cl5 116(4) . . ?
C156 O9 C154 100(2) . . ?
C155 C154 O9 108(2) . . ?
O9 C156 C157 94(2) . . ?
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 N1 1.631(12) . ?
Os1 O2 1.979(10) . ?
Os1 O1 1.990(10) . ?
Os1 N2 2.124(12) . ?
Os1 N3 2.129(11) . ?
Os1 Cl1 2.661(4) . ?
Os2 N4 1.623(11) . ?
Os2 O3 1.961(11) . ?
Os2 O4 1.972(10) . ?
Os2 N5 2.114(12) . ?
Os2 N6 2.131(13) . ?
Os2 Cl2 2.711(4) . ?
Os3 N7 1.618(11) . ?
Os3 O5 1.962(10) . ?
Os3 O6 1.975(10) . ?
Os3 N8 2.123(12) . ?
Os3 N9 2.133(12) . ?
Os3 Cl3 2.734(4) . ?
Os4 N10 1.630(11) . ?
Os4 O7 1.958(10) . ?
Os4 O8 2.003(11) . ?
Os4 N11 2.090(11) . ?
Os4 N12 2.127(11) . ?
Os4 Cl4 2.660(4) . ?
Cl5 C153 1.90(5) . ?
Cl6 C153 1.51(7) . ?
O1 C1 1.413(16) . ?
O2 C9 1.380(18) . ?
O3 C39 1.398(17) . ?
O4 C47 1.423(16) . ?
O5 C77 1.429(17) . ?
O6 C85 1.443(15) . ?
O7 C115 1.432(15) . ?
O8 C123 1.387(17) . ?
N2 C3 1.314(17) . ?
N2 C7 1.381(19) . ?
N3 C38 1.456(18) . ?
N3 C34 1.49(2) . ?
N5 C45 1.347(17) . ?
N5 C41 1.372(19) . ?
N6 C72' 1.42(6) . ?
N6 C72 1.48(3) . ?
N6 C76 1.61(4) . ?
N6 C76' 1.63(4) . ?
N8 C83 1.329(17) . ?
N8 C79 1.38(2) . ?
N9 C114 1.46(2) . ?
N9 C110 1.523(18) . ?
N11 C117 1.384(17) . ?
N11 C121 1.406(18) . ?
N12 C152 1.44(2) . ?
N12 C148 1.499(17) . ?
C1 C10 1.463(19) . ?
C1 C2 1.58(2) . ?
C1 C16 1.61(2) . ?
C2 C3 1.48(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.34(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.34(2) . ?
C7 C8 1.507(19) . ?
C8 C9 1.634(19) . ?
C9 C28 1.467(19) . ?
C9 C22 1.57(2) . ?
C10 C11 1.344(19) . ?
C10 C15 1.39(2) . ?
C11 C12 1.44(2) . ?
C12 C13 1.31(2) . ?
C13 C14 1.25(2) . ?
C14 C15 1.36(2) . ?
C16 C17 1.29(2) . ?
C16 C21 1.33(3) . ?
C17 C18 1.44(3) . ?
C18 C19 1.28(3) . ?
C19 C20 1.34(3) . ?
C20 C21 1.52(3) . ?
C22 C23 1.36(2) . ?
C22 C27 1.44(3) . ?
C23 C24 1.40(3) . ?
C24 C25 1.40(3) . ?
C25 C26 1.32(2) . ?
C26 C27 1.39(3) . ?
C28 C29 1.325(19) . ?
C28 C33 1.335(19) . ?
C29 C30 1.34(2) . ?
C30 C31 1.30(2) . ?
C31 C32 1.45(2) . ?
C32 C33 1.39(2) . ?
C34 C35 1.51(2) . ?
C35 C36 1.53(2) . ?
C36 C37 1.45(2) . ?
C37 C38 1.58(2) . ?
C39 C54 1.53(2) . ?
C39 C40 1.542(18) . ?
C39 C48 1.573(18) . ?
C40 C41 1.480(19) . ?
C41 C42 1.37(2) . ?
C42 C43 1.395(19) . ?
C43 C44 1.34(2) . ?
C44 C45 1.35(2) . ?
C45 C46 1.55(2) . ?
C46 C47 1.50(2) . ?
C47 C60 1.52(2) . ?
C47 C66 1.56(2) . ?
C48 C49 1.388(18) . ?
C48 C53 1.422(19) . ?
C49 C50 1.352(19) . ?
C50 C51 1.35(2) . ?
C51 C52 1.32(2) . ?
C52 C53 1.43(2) . ?
C54 C55 1.386(19) . ?
C54 C59 1.44(3) . ?
C55 C56 1.63(3) . ?
C56 C57 1.22(3) . ?
C57 C58 1.26(2) . ?
C58 C59 1.39(3) . ?
C60 C61 1.32(2) . ?
C60 C65 1.40(2) . ?
C61 C62 1.35(2) . ?
C62 C63 1.40(3) . ?
C63 C64 1.26(2) . ?
C64 C65 1.33(2) . ?
C66 C71 1.339(19) . ?
C66 C67 1.37(2) . ?
C67 C68 1.38(2) . ?
C68 C69 1.54(3) . ?
C69 C70 1.29(3) . ?
C70 C71 1.51(2) . ?
C72 C76' 1.20(4) . ?
C72 C73 1.58(5) . ?
C72 C75' 1.69(5) . ?
C72' C76 1.44(5) . ?
C72' C73' 1.83(7) . ?
C72' C75 1.94(7) . ?
C73' C74 1.61(6) . ?
C73' C75 1.71(7) . ?
C73' C73 1.74(7) . ?
C73 C75' 1.39(5) . ?
C73 C74 1.62(5) . ?
C74 C75 1.42(4) . ?
C74 C75' 1.43(5) . ?
C75' C76' 1.47(5) . ?
C75 C76 1.69(5) . ?
C76 C76' 1.87(5) . ?
C77 C92 1.52(2) . ?
C77 C78 1.543(18) . ?
C77 C86 1.563(18) . ?
C78 C79 1.50(2) . ?
C79 C80 1.40(2) . ?
C80 C81 1.35(2) . ?
C81 C82 1.36(2) . ?
C82 C83 1.37(2) . ?
C83 C84 1.49(2) . ?
C84 C85 1.530(19) . ?
C85 C98 1.53(2) . ?
C85 C104 1.556(18) . ?
C86 C91 1.357(18) . ?
C86 C87 1.387(19) . ?
C87 C88 1.33(2) . ?
C88 C89 1.33(2) . ?
C89 C90 1.41(2) . ?
C90 C91 1.41(2) . ?
C92 C97 1.338(18) . ?
C92 C93 1.39(2) . ?
C93 C94 1.45(3) . ?
C94 C95 1.34(2) . ?
C95 C96 1.27(3) . ?
C96 C97 1.44(2) . ?
C98 C99 1.36(3) . ?
C98 C103 1.37(2) . ?
C99 C100 1.44(3) . ?
C100 C101 1.38(3) . ?
C101 C102 1.36(2) . ?
C102 C103 1.41(2) . ?
C104 C109 1.35(2) . ?
C104 C105 1.418(19) . ?
C105 C106 1.42(2) . ?
C106 C107 1.37(2) . ?
C107 C108 1.33(2) . ?
C108 C109 1.46(2) . ?
C110 C111 1.59(2) . ?
C111 C112 1.50(3) . ?
C112 C113 1.49(2) . ?
C113 C114 1.58(2) . ?
C115 C130 1.526(19) . ?
C115 C124 1.56(2) . ?
C115 C116 1.56(2) . ?
C116 C117 1.51(2) . ?
C117 C118 1.39(2) . ?
C118 C119 1.36(2) . ?
C119 C120 1.391(18) . ?
C120 C121 1.352(19) . ?
C121 C122 1.449(18) . ?
C122 C123 1.548(18) . ?
C123 C142 1.55(2) . ?
C123 C136 1.60(2) . ?
C124 C125 1.37(2) . ?
C124 C129 1.40(2) . ?
C125 C126 1.37(3) . ?
C126 C127 1.35(3) . ?
C127 C128 1.29(3) . ?
C128 C129 1.38(3) . ?
C130 C135 1.37(2) . ?
C130 C131 1.457(19) . ?
C131 C132 1.35(2) . ?
C132 C133 1.33(2) . ?
C133 C134 1.38(2) . ?
C134 C135 1.46(2) . ?
C136 C137 1.41(2) . ?
C136 C141 1.41(2) . ?
C137 C138 1.46(2) . ?
C138 C139 1.36(2) . ?
C139 C140 1.39(2) . ?
C140 C141 1.38(2) . ?
C142 C143 1.385(19) . ?
C142 C147 1.41(2) . ?
C143 C144 1.49(3) . ?
C144 C145 1.36(2) . ?
C145 C146 1.30(2) . ?
C146 C147 1.42(3) . ?
C148 C149 1.54(2) . ?
C149 C150 1.46(2) . ?
C150 C151 1.53(2) . ?
C151 C152 1.52(2) . ?
O9 C156 1.36(4) . ?
O9 C154 1.60(3) . ?
C154 C155 1.52(4) . ?
C156 C157 1.54(4) . ?
