#------------------------------------------------------------------------------
#$Date: 2023-08-05 11:40:04 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131890.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_7131890
loop_
_publ_author_name
'Ayson, Patricia Rose H.'
'Brown, Seth N.'
_publ_section_title
;
 Slip to π Ru: structural distortions due to metal-iminoxolene
 π bonding.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9618
_journal_page_last               9621
_journal_paper_doi               10.1039/d3cc02943c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C52 H74 Cl2 N2 O2 Os'
_chemical_formula_sum            'C52 H74 Cl2 N2 O2 Os'
_chemical_formula_weight         1020.23
_chemical_name_common            trans-(Diso)2OsCl2
_chemical_name_systematic
; 
 trans-Dichlorobis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-
1,2-benzoiminoxolene)osmium
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3577(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3519(19)
_cell_length_b                   22.294(3)
_cell_length_c                   13.7682(15)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.27
_cell_volume                     5239.3(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            110676
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.502
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  0.6367
_exptl_absorpt_correction_T_min  0.5479
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_recrystallization_method
;
Slow diffusion of acetonitrile into dichloromethane
from a layered solution.
;
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   0.6367
_exptl_transmission_factor_min   0.5479
_refine_diff_density_max         2.947
_refine_diff_density_min         -3.129
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         11561
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+46.5602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10532
_reflns_number_total             11561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02943c2.cif
_cod_data_source_block           prha_285_t
_cod_depositor_comments
'Adding full bibliography for 7131884--7131891.cif.'
_cod_original_cell_volume        5239.4(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131890
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.776
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os Os 0.72709(2) 0.50703(2) 0.73980(2) 0.02726(8) Uani 1 1 d . . . . .
Cl1 Cl 0.71278(10) 0.57265(7) 0.86449(12) 0.0304(3) Uani 1 1 d . . . . .
Cl2 Cl 0.71604(12) 0.43062(9) 0.62250(16) 0.0522(6) Uani 1 1 d . . . . .
O1 O 0.6210(2) 0.54002(19) 0.6734(3) 0.0259(9) Uani 1 1 d . . . . .
O2 O 0.8325(2) 0.47689(17) 0.7899(3) 0.0243(9) Uani 1 1 d . . . . .
N1 N 0.7580(3) 0.5714(2) 0.6590(4) 0.0255(11) Uani 1 1 d . . . . .
N2 N 0.7028(4) 0.4354(3) 0.8290(5) 0.0410(15) Uani 1 1 d . . . . .
C11 C 0.6259(4) 0.5931(3) 0.6364(5) 0.0257(13) Uani 1 1 d . . . . .
C12 C 0.7020(4) 0.6121(3) 0.6233(5) 0.0302(14) Uani 1 1 d . . . . .
C13 C 0.7150(4) 0.6661(3) 0.5770(5) 0.0341(15) Uani 1 1 d . . . . .
H13 H 0.766395 0.677143 0.569307 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6531(4) 0.7027(3) 0.5432(6) 0.0367(16) Uani 1 1 d . . . . .
C15 C 0.5773(4) 0.6839(3) 0.5581(5) 0.0335(15) Uani 1 1 d . . . . .
H15 H 0.534573 0.709964 0.534993 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5607(4) 0.6317(3) 0.6030(5) 0.0271(13) Uani 1 1 d . . . . .
C17 C 0.4789(4) 0.6145(3) 0.6201(5) 0.0319(15) Uani 1 1 d . . . . .
C18 C 0.6627(5) 0.7620(4) 0.4912(7) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.8378(4) 0.4215(3) 0.8287(6) 0.0385(18) Uani 1 1 d . . . . .
C22 C 0.7706(5) 0.3990(3) 0.8568(7) 0.050(2) Uani 1 1 d . . . . .
C26 C 0.9071(5) 0.3865(4) 0.8379(8) 0.059(3) Uani 1 1 d . . . . .
C27 C 0.9790(5) 0.4089(5) 0.7990(8) 0.064(3) Uani 1 1 d . . . . .
C23 C 0.7758(7) 0.3408(5) 0.8892(12) 0.042(3) Uani 0.663(11) 1 d . U P A 1
H23 H 0.729608 0.322462 0.903260 0.051 Uiso 0.663(11) 1 calc R U P A 1
C24 C 0.8434(7) 0.3070(5) 0.9027(12) 0.042(3) Uani 0.663(11) 1 d . U P A 1
C25 C 0.9091(7) 0.3325(5) 0.8720(12) 0.039(3) Uani 0.663(11) 1 d . U P A 1
H25 H 0.955786 0.309641 0.876377 0.047 Uiso 0.663(11) 1 calc R U P A 1
C28 C 0.8445(9) 0.2433(6) 0.9420(16) 0.108(6) Uani 0.663(11) 1 d D U P A 1
C281 C 0.7795(12) 0.2302(8) 1.000(2) 0.119(7) Uani 0.663(11) 1 d D U P A 1
H28A H 0.728717 0.240594 0.959905 0.179 Uiso 0.663(11) 1 calc R U P A 1
H28B H 0.780048 0.187464 1.016915 0.179 Uiso 0.663(11) 1 calc R U P A 1
H28C H 0.787828 0.254093 1.060833 0.179 Uiso 0.663(11) 1 calc R U P A 1
C282 C 0.9240(10) 0.2278(8) 1.002(2) 0.123(7) Uani 0.663(11) 1 d D U P A 1
H28D H 0.923207 0.186601 1.026198 0.184 Uiso 0.663(11) 1 calc R U P A 1
H28E H 0.963874 0.231379 0.959840 0.184 Uiso 0.663(11) 1 calc R U P A 1
H28F H 0.936388 0.255458 1.057674 0.184 Uiso 0.663(11) 1 calc R U P A 1
C283 C 0.8325(14) 0.2014(7) 0.852(2) 0.141(8) Uani 0.663(11) 1 d D U P A 1
H28G H 0.781458 0.209608 0.810917 0.212 Uiso 0.663(11) 1 calc R U P A 1
H28H H 0.874074 0.208143 0.813985 0.212 Uiso 0.663(11) 1 calc R U P A 1
H28I H 0.834105 0.159625 0.874806 0.212 Uiso 0.663(11) 1 calc R U P A 1
C231 C 0.7556(15) 0.3486(11) 0.930(2) 0.043(4) Uani 0.337(11) 1 d . U P A 2
H231 H 0.709468 0.343701 0.957784 0.051 Uiso 0.337(11) 1 calc R U P A 2
C241 C 0.8209(14) 0.3127(11) 0.948(2) 0.043(3) Uani 0.337(11) 1 d . U P A 2
C251 C 0.8871(16) 0.3277(11) 0.909(2) 0.041(3) Uani 0.337(11) 1 d . U P A 2
H251 H 0.929027 0.299988 0.925362 0.049 Uiso 0.337(11) 1 calc R U P A 2
C29 C 0.8231(18) 0.2541(14) 1.020(3) 0.115(7) Uani 0.337(11) 1 d D U P A 2
C291 C 0.748(2) 0.2512(15) 1.063(4) 0.120(9) Uani 0.337(11) 1 d D U P A 2
H29A H 0.702573 0.247040 1.009140 0.181 Uiso 0.337(11) 1 calc R U P A 2
H29B H 0.749800 0.216611 1.107330 0.181 Uiso 0.337(11) 1 calc R U P A 2
H29C H 0.742150 0.288067 1.099898 0.181 Uiso 0.337(11) 1 calc R U P A 2
C292 C 0.894(2) 0.2606(14) 1.102(3) 0.119(9) Uani 0.337(11) 1 d D U P A 2
H29D H 0.885175 0.293506 1.146137 0.179 Uiso 0.337(11) 1 calc R U P A 2
H29E H 0.902059 0.223159 1.140139 0.179 Uiso 0.337(11) 1 calc R U P A 2
H29F H 0.940543 0.269208 1.073533 0.179 Uiso 0.337(11) 1 calc R U P A 2
C293 C 0.838(2) 0.2026(14) 0.952(4) 0.125(7) Uani 0.337(11) 1 d D U P A 2
H29G H 0.792030 0.198207 0.899133 0.188 Uiso 0.337(11) 1 calc R U P A 2
H29H H 0.884142 0.211386 0.923781 0.188 Uiso 0.337(11) 1 calc R U P A 2
H29I H 0.845658 0.165337 0.990387 0.188 Uiso 0.337(11) 1 calc R U P A 2
C31 C 0.8361(4) 0.5794(4) 0.6330(6) 0.0442(19) Uani 1 1 d . . . . .
C32 C 0.8499(6) 0.5557(5) 0.5465(8) 0.066(3) Uani 1 1 d . . . . .
C33 C 0.9259(7) 0.5600(7) 0.5287(11) 0.101(5) Uani 1 1 d . . . . .
H33 H 0.937882 0.543900 0.469256 0.121 Uiso 1 1 calc R U . . .
C34 C 0.9836(7) 0.5868(7) 0.5947(12) 0.101(5) Uani 1 1 d . . . . .
H34 H 1.035390 0.588349 0.581105 0.121 Uiso 1 1 calc R U . . .
C35 C 0.9681(5) 0.6117(5) 0.6807(10) 0.076(3) Uani 1 1 d . . . . .
H35 H 1.009244 0.630557 0.725041 0.091 Uiso 1 1 calc R U . . .
C36 C 0.8925(4) 0.6096(4) 0.7039(7) 0.048(2) Uani 1 1 d . . . . .
C37 C 0.7864(7) 0.5296(5) 0.4689(7) 0.073(3) Uani 1 1 d . . . . .
H37 H 0.738891 0.523207 0.499373 0.087 Uiso 1 1 calc R U . . .
C38 C 0.8732(4) 0.6432(4) 0.7913(7) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.815567 0.638801 0.789421 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6474(5) 0.4354(3) 0.8988(6) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.5682(5) 0.4211(4) 0.8588(6) 0.049(2) Uani 1 1 d . . . . .
C43 C 0.5144(6) 0.4196(5) 0.9213(7) 0.074(3) Uani 1 1 d . . . . .
H43 H 0.461114 0.410960 0.895150 0.089 Uiso 1 1 calc R U . . .
C44 C 0.5363(7) 0.4304(7) 1.0196(8) 0.094(5) Uani 1 1 d . . . . .
H44 H 0.498653 0.427880 1.061742 0.113 Uiso 1 1 calc R U . . .
C45 C 0.6129(6) 0.4450(6) 1.0585(8) 0.080(4) Uani 1 1 d . . . . .
H45 H 0.627052 0.452505 1.127311 0.096 Uiso 1 1 calc R U . . .
C46 C 0.6695(5) 0.4489(4) 0.9998(7) 0.056(3) Uani 1 1 d . . . . .
C47 C 0.5430(5) 0.4044(3) 0.7518(6) 0.046(2) Uani 1 1 d . . . . .
H47 H 0.572663 0.430592 0.712401 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7524(5) 0.4677(4) 1.0483(7) 0.058(3) Uani 1 1 d . . . . .
H48 H 0.784233 0.474268 0.995443 0.070 Uiso 1 1 calc R U . . .
C171 C 0.4183(4) 0.6628(4) 0.5813(7) 0.048(2) Uani 1 1 d . . . . .
H17A H 0.416435 0.668296 0.510290 0.072 Uiso 1 1 calc R U . . .
H17B H 0.366588 0.650269 0.593014 0.072 Uiso 1 1 calc R U . . .
H17C H 0.433065 0.700667 0.615733 0.072 Uiso 1 1 calc R U . . .
C172 C 0.4530(4) 0.5554(3) 0.5661(6) 0.0388(17) Uani 1 1 d . . . . .
H17D H 0.451376 0.560639 0.495122 0.058 Uiso 1 1 calc R U . . .
H17E H 0.490286 0.523580 0.591015 0.058 Uiso 1 1 calc R U . . .
H17F H 0.400740 0.544388 0.577868 0.058 Uiso 1 1 calc R U . . .
C173 C 0.4813(4) 0.6063(4) 0.7298(6) 0.0439(19) Uani 1 1 d . . . . .
H17G H 0.429068 0.595210 0.741482 0.066 Uiso 1 1 calc R U . . .
H17H H 0.518635 0.574455 0.754645 0.066 Uiso 1 1 calc R U . . .
H17I H 0.497748 0.643869 0.764284 0.066 Uiso 1 1 calc R U . . .
C181 C 0.6227(9) 0.7578(6) 0.3839(9) 0.108(5) Uani 1 1 d . . . . .
H18A H 0.645466 0.724527 0.351964 0.162 Uiso 1 1 calc R U . . .
H18B H 0.566584 0.750674 0.380501 0.162 Uiso 1 1 calc R U . . .
H18C H 0.630355 0.795365 0.349972 0.162 Uiso 1 1 calc R U . . .
C182 C 0.7493(6) 0.7765(5) 0.4909(9) 0.080(4) Uani 1 1 d . . . . .
H18D H 0.772569 0.744285 0.457238 0.120 Uiso 1 1 calc R U . . .
H18E H 0.753046 0.814463 0.456173 0.120 Uiso 1 1 calc R U . . .
H18F H 0.777446 0.779954 0.559030 0.120 Uiso 1 1 calc R U . . .
C183 C 0.6299(8) 0.8123(5) 0.5432(13) 0.115(6) Uani 1 1 d . . . . .
H18G H 0.656785 0.813914 0.612068 0.172 Uiso 1 1 calc R U . . .
H18H H 0.637513 0.850353 0.510448 0.172 Uiso 1 1 calc R U . . .
H18I H 0.573742 0.805663 0.540977 0.172 Uiso 1 1 calc R U . . .
C271 C 1.0450(6) 0.3615(5) 0.8103(10) 0.093(4) Uani 1 1 d . . . . .
H27A H 1.025605 0.325124 0.774092 0.139 Uiso 1 1 calc R U . . .
H27B H 1.089537 0.377538 0.783596 0.139 Uiso 1 1 calc R U . . .
H27C H 1.061875 0.351898 0.880335 0.139 Uiso 1 1 calc R U . . .
C272 C 0.9560(7) 0.4231(7) 0.6884(9) 0.110(6) Uani 1 1 d . . . . .
H27D H 0.935630 0.386746 0.652692 0.165 Uiso 1 1 calc R U . . .
H27E H 0.915608 0.454292 0.678674 0.165 Uiso 1 1 calc R U . . .
H27F H 1.002190 0.437225 0.663293 0.165 Uiso 1 1 calc R U . . .
C273 C 1.0106(5) 0.4645(4) 0.8555(8) 0.063(3) Uani 1 1 d . . . . .
H27G H 1.056752 0.478943 0.830576 0.094 Uiso 1 1 calc R U . . .
H27H H 0.970267 0.495740 0.846679 0.094 Uiso 1 1 calc R U . . .
H27I H 1.025401 0.454770 0.925784 0.094 Uiso 1 1 calc R U . . .
C371 C 0.7652(8) 0.5752(6) 0.3838(8) 0.095(4) Uani 1 1 d . . . . .
H37A H 0.723899 0.558487 0.333153 0.142 Uiso 1 1 calc R U . . .
H37B H 0.746602 0.612485 0.409521 0.142 Uiso 1 1 calc R U . . .
H37C H 0.811703 0.583630 0.354897 0.142 Uiso 1 1 calc R U . . .
C372 C 0.8084(8) 0.4695(6) 0.4274(9) 0.104(5) Uani 1 1 d . . . . .
H37D H 0.764776 0.455119 0.377603 0.155 Uiso 1 1 calc R U . . .
H37E H 0.854948 0.474769 0.397124 0.155 Uiso 1 1 calc R U . . .
H37F H 0.819696 0.440107 0.481062 0.155 Uiso 1 1 calc R U . . .
C381 C 0.8901(6) 0.7108(4) 0.7836(9) 0.074(3) Uani 1 1 d . . . . .
H38A H 0.877073 0.731642 0.841181 0.111 Uiso 1 1 calc R U . . .
H38B H 0.945759 0.716654 0.781444 0.111 Uiso 1 1 calc R U . . .
H38C H 0.858292 0.727031 0.723292 0.111 Uiso 1 1 calc R U . . .
C382 C 0.9146(6) 0.6180(4) 0.8895(8) 0.065(3) Uani 1 1 d . . . . .
H38D H 0.899952 0.641461 0.943591 0.098 Uiso 1 1 calc R U . . .
H38E H 0.899117 0.576090 0.895395 0.098 Uiso 1 1 calc R U . . .
H38F H 0.971411 0.620271 0.892815 0.098 Uiso 1 1 calc R U . . .
C471 C 0.5648(6) 0.3388(4) 0.7335(9) 0.076(3) Uani 1 1 d . . . . .
H47A H 0.547842 0.329044 0.663546 0.113 Uiso 1 1 calc R U . . .
H47B H 0.621651 0.333750 0.751538 0.113 Uiso 1 1 calc R U . . .
H47C H 0.538649 0.312066 0.773822 0.113 Uiso 1 1 calc R U . . .
C472 C 0.4552(5) 0.4141(4) 0.7124(7) 0.055(2) Uani 1 1 d . . . . .
H47D H 0.443009 0.402403 0.642759 0.083 Uiso 1 1 calc R U . . .
H47E H 0.424419 0.389617 0.750576 0.083 Uiso 1 1 calc R U . . .
H47F H 0.442206 0.456552 0.718875 0.083 Uiso 1 1 calc R U . . .
C481 C 0.7922(7) 0.4195(5) 1.1189(10) 0.110(6) Uani 1 1 d . . . . .
H48A H 0.844969 0.432809 1.148633 0.165 Uiso 1 1 calc R U . . .
H48B H 0.761412 0.412506 1.170914 0.165 Uiso 1 1 calc R U . . .
H48C H 0.795663 0.382147 1.082287 0.165 Uiso 1 1 calc R U . . .
C482 C 0.7487(6) 0.5269(5) 1.1047(7) 0.066(3) Uani 1 1 d . . . . .
H48D H 0.723199 0.557658 1.059157 0.098 Uiso 1 1 calc R U . . .
H48E H 0.718648 0.520773 1.157682 0.098 Uiso 1 1 calc R U . . .
H48F H 0.801953 0.539865 1.133104 0.098 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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_
_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 Os O2 96.8(2) . . ?
N1 Os O1 78.32(19) . . ?
O2 Os O1 173.82(18) . . ?
N1 Os N2 175.6(2) . . ?
O2 Os N2 78.8(2) . . ?
O1 Os N2 106.0(2) . . ?
N1 Os Cl1 92.03(16) . . ?
O2 Os Cl1 100.07(13) . . ?
O1 Os Cl1 83.99(13) . . ?
N2 Os Cl1 89.3(2) . . ?
N1 Os Cl2 98.01(17) . . ?
O2 Os Cl2 87.05(12) . . ?
O1 Os Cl2 89.88(13) . . ?
N2 Os Cl2 81.3(2) . . ?
Cl1 Os Cl2 166.96(8) . . ?
C11 O1 Os 112.8(4) . . ?
C21 O2 Os 116.7(4) . . ?
C12 N1 C31 117.5(6) . . ?
C12 N1 Os 116.6(4) . . ?
C31 N1 Os 126.0(4) . . ?
C22 N2 C41 115.4(6) . . ?
C22 N2 Os 110.3(5) . . ?
C41 N2 Os 127.0(5) . . ?
O1 C11 C12 116.6(6) . . ?
O1 C11 C16 124.8(6) . . ?
C12 C11 C16 118.5(6) . . ?
N1 C12 C13 125.3(6) . . ?
N1 C12 C11 112.0(6) . . ?
C13 C12 C11 122.6(6) . . ?
C14 C13 C12 119.4(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 117.6(6) . . ?
C13 C14 C18 122.3(7) . . ?
C15 C14 C18 120.1(7) . . ?
C16 C15 C14 125.8(6) . . ?
C16 C15 H15 117.1 . . ?
C14 C15 H15 117.1 . . ?
C15 C16 C11 116.0(6) . . ?
C15 C16 C17 123.9(6) . . ?
C11 C16 C17 120.1(6) . . ?
C173 C17 C16 108.9(6) . . ?
C173 C17 C171 109.1(6) . . ?
C16 C17 C171 111.5(6) . . ?
C173 C17 C172 109.4(6) . . ?
C16 C17 C172 109.8(6) . . ?
C171 C17 C172 108.1(6) . . ?
C183 C18 C181 111.4(10) . . ?
C183 C18 C14 110.0(8) . . ?
C181 C18 C14 109.5(7) . . ?
C183 C18 C182 107.5(9) . . ?
C181 C18 C182 106.7(10) . . ?
C14 C18 C182 111.8(7) . . ?
O2 C21 C22 116.4(6) . . ?
O2 C21 C26 122.5(8) . . ?
C22 C21 C26 121.1(7) . . ?
C23 C22 C21 115.1(8) . . ?
C23 C22 N2 129.0(8) . . ?
C21 C22 N2 114.5(6) . . ?
C21 C22 C231 133.4(11) . . ?
N2 C22 C231 110.9(12) . . ?
C25 C26 C21 120.8(10) . . ?
C25 C26 C27 117.6(9) . . ?
C21 C26 C27 121.4(8) . . ?
C21 C26 C251 102.5(12) . . ?
C27 C26 C251 135.7(11) . . ?
C273 C27 C26 109.3(8) . . ?
C273 C27 C272 110.3(11) . . ?
C26 C27 C272 109.5(9) . . ?
C273 C27 C271 108.3(8) . . ?
C26 C27 C271 112.3(10) . . ?
C272 C27 C271 107.2(9) . . ?
C22 C23 C24 124.5(11) . . ?
C22 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
C23 C24 C25 117.0(10) . . ?
C23 C24 C28 121.0(12) . . ?
C25 C24 C28 121.8(11) . . ?
C26 C25 C24 121.2(10) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C282 C28 C24 111.1(12) . . ?
C282 C28 C281 111.1(17) . . ?
C24 C28 C281 113.8(12) . . ?
C282 C28 C283 106.1(17) . . ?
C24 C28 C283 107.0(14) . . ?
C281 C28 C283 107.4(17) . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C241 C231 C22 108(2) . . ?
C241 C231 H231 126.1 . . ?
C22 C231 H231 126.1 . . ?
C231 C241 C251 120(2) . . ?
C231 C241 C29 120(2) . . ?
C251 C241 C29 120(2) . . ?
C241 C251 C26 132.3(19) . . ?
C241 C251 H251 113.9 . . ?
C26 C251 H251 113.9 . . ?
C292 C29 C293 109(3) . . ?
C292 C29 C291 111(3) . . ?
C293 C29 C291 117(3) . . ?
C292 C29 C241 108(2) . . ?
C293 C29 C241 103(3) . . ?
C291 C29 C241 110(2) . . ?
C29 C291 H29A 109.5 . . ?
C29 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C29 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C29 C292 H29D 109.5 . . ?
C29 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C29 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C29 C293 H29G 109.5 . . ?
C29 C293 H29H 109.5 . . ?
H29G C293 H29H 109.5 . . ?
C29 C293 H29I 109.5 . . ?
H29G C293 H29I 109.5 . . ?
H29H C293 H29I 109.5 . . ?
C32 C31 C36 125.2(8) . . ?
C32 C31 N1 118.7(8) . . ?
C36 C31 N1 116.1(7) . . ?
C31 C32 C33 116.8(11) . . ?
C31 C32 C37 123.2(8) . . ?
C33 C32 C37 119.9(10) . . ?
C34 C33 C32 121.3(12) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 121.0(10) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 121.1(11) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 114.5(9) . . ?
C35 C36 C38 121.1(9) . . ?
C31 C36 C38 124.0(7) . . ?
C32 C37 C372 113.7(9) . . ?
C32 C37 C371 109.1(11) . . ?
C372 C37 C371 109.6(9) . . ?
C32 C37 H37 108.1 . . ?
C372 C37 H37 108.1 . . ?
C371 C37 H37 108.1 . . ?
C36 C38 C382 112.9(7) . . ?
C36 C38 C381 111.0(8) . . ?
C382 C38 C381 110.9(8) . . ?
C36 C38 H38 107.2 . . ?
C382 C38 H38 107.2 . . ?
C381 C38 H38 107.2 . . ?
C46 C41 C42 120.2(8) . . ?
C46 C41 N2 123.4(7) . . ?
C42 C41 N2 116.4(7) . . ?
C43 C42 C41 118.6(8) . . ?
C43 C42 C47 119.6(7) . . ?
C41 C42 C47 121.7(8) . . ?
C44 C43 C42 121.2(9) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 120.3(10) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 121.6(10) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 118.0(8) . . ?
C45 C46 C48 118.2(9) . . ?
C41 C46 C48 123.8(9) . . ?
C42 C47 C472 113.9(8) . . ?
C42 C47 C471 111.0(7) . . ?
C472 C47 C471 109.4(7) . . ?
C42 C47 H47 107.4 . . ?
C472 C47 H47 107.4 . . ?
C471 C47 H47 107.4 . . ?
C481 C48 C46 111.4(7) . . ?
C481 C48 C482 109.8(9) . . ?
C46 C48 C482 109.5(9) . . ?
C481 C48 H48 108.7 . . ?
C46 C48 H48 108.7 . . ?
C482 C48 H48 108.7 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27G 109.5 . . ?
C27 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C27 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C47 C471 H47A 109.5 . . ?
C47 C471 H47B 109.5 . . ?
H47A C471 H47B 109.5 . . ?
C47 C471 H47C 109.5 . . ?
H47A C471 H47C 109.5 . . ?
H47B C471 H47C 109.5 . . ?
C47 C472 H47D 109.5 . . ?
C47 C472 H47E 109.5 . . ?
H47D C472 H47E 109.5 . . ?
C47 C472 H47F 109.5 . . ?
H47D C472 H47F 109.5 . . ?
H47E C472 H47F 109.5 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
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
Os N1 1.949(5) . ?
Os O2 1.955(4) . ?
Os O1 2.040(4) . ?
Os N2 2.103(6) . ?
Os Cl1 2.3027(16) . ?
Os Cl2 2.3315(18) . ?
O1 C11 1.298(7) . ?
O2 C21 1.342(8) . ?
N1 C12 1.355(8) . ?
N1 C31 1.474(9) . ?
N2 C22 1.424(9) . ?
N2 C41 1.476(11) . ?
C11 C12 1.428(9) . ?
C11 C16 1.430(8) . ?
C12 C13 1.400(9) . ?
C13 C14 1.362(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.431(10) . ?
C14 C18 1.526(10) . ?
C15 C16 1.372(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.530(9) . ?
C17 C173 1.514(10) . ?
C17 C171 1.533(9) . ?
C17 C172 1.539(10) . ?
C18 C183 1.498(14) . ?
C18 C181 1.517(14) . ?
C18 C182 1.537(12) . ?
C21 C22 1.387(12) . ?
C21 C26 1.421(10) . ?
C22 C23 1.369(14) . ?
C22 C231 1.57(3) . ?
C26 C25 1.290(15) . ?
C26 C27 1.527(15) . ?
C26 C251 1.71(3) . ?
C27 C273 1.513(13) . ?
C27 C272 1.535(15) . ?
C27 C271 1.546(11) . ?
C23 C24 1.379(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(16) . ?
C24 C28 1.518(17) . ?
C25 H25 0.9500 . ?
C28 C282 1.513(15) . ?
C28 C281 1.524(16) . ?
C28 C283 1.533(17) . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C231 C241 1.37(3) . ?
C231 H231 0.9500 . ?
C241 C251 1.39(4) . ?
C241 C29 1.63(4) . ?
C251 H251 0.9500 . ?
C29 C292 1.522(18) . ?
C29 C293 1.529(18) . ?
C29 C291 1.531(19) . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 H29D 0.9800 . ?
C292 H29E 0.9800 . ?
C292 H29F 0.9800 . ?
C293 H29G 0.9800 . ?
C293 H29H 0.9800 . ?
C293 H29I 0.9800 . ?
C31 C32 1.362(13) . ?
C31 C36 1.422(12) . ?
C32 C33 1.386(14) . ?
C32 C37 1.508(15) . ?
C33 C34 1.36(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(11) . ?
C35 H35 0.9500 . ?
C36 C38 1.505(13) . ?
C37 C372 1.533(14) . ?
C37 C371 1.544(16) . ?
C37 H37 1.0000 . ?
C38 C382 1.521(13) . ?
C38 C381 1.542(11) . ?
C38 H38 1.0000 . ?
C41 C46 1.406(12) . ?
C41 C42 1.422(10) . ?
C42 C43 1.379(14) . ?
C42 C47 1.505(12) . ?
C43 C44 1.361(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(14) . ?
C45 H45 0.9500 . ?
C46 C48 1.533(11) . ?
C47 C472 1.539(11) . ?
C47 C471 1.542(13) . ?
C47 H47 1.0000 . ?
C48 C481 1.528(12) . ?
C48 C482 1.537(14) . ?
C48 H48 1.0000 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C471 H47A 0.9800 . ?
C471 H47B 0.9800 . ?
C471 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
C472 H47E 0.9800 . ?
C472 H47F 0.9800 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
