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#$Date: 2023-08-30 01:56:13 +0300 (Wed, 30 Aug 2023) $
#$Revision: 285899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713821.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_7713821
loop_
_publ_author_name
'Carbonel, Halen'
'Mikulski, Timothy D.'
'Nugraha, Kahargyan'
'Johnston, James'
'Wang, Yichun'
'Brown, Seth N.'
_publ_section_title
;
 Optically active bis(aminophenols) and their metal complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02436A
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C46 H56 N2 O7 Os, C H4 O'
_chemical_formula_sum            'C47 H60 N2 O8 Os'
_chemical_formula_weight         971.17
_chemical_name_common            '(C,R,R)-(Bdan)OsO . CH3OH'
_chemical_name_systematic
'(C,R,R)-Oxo(2,3-butanediylbis(2-(2-oxy-3,5-di-tert-butylphenyl)amido)benzoate)osmium methanol solvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-07-14 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7929(3)
_cell_length_b                   18.4722(4)
_cell_length_c                   37.6599(7)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.23
_cell_measurement_theta_min      4.18
_cell_volume                     8899.5(3)
_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-2013 (Sheldrick, 2013)'
_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 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            85065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.247
_diffrn_reflns_theta_min         2.346
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.847
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.6436
_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            brown
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3968
_exptl_crystal_recrystallization_method
;
Crystals were deposited from a methanol solution of the compound.
;
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
; 
 Flack x determined using 7296 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         17517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                16604
_reflns_number_total             17517
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02436a2.cif
_cod_data_source_block           bdanoso
_cod_database_code               7713821
_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   0.655
_shelx_estimated_absorpt_t_max   0.849
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_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
Os1 Os 0.43724(2) 1.07100(2) 0.91584(2) 0.01226(5) Uani 1 1 d . . . . .
Os2 Os 0.83278(2) 1.07751(2) 0.58700(2) 0.01274(5) Uani 1 1 d . . . . .
O1 O 0.3957(3) 1.12407(19) 0.95004(8) 0.0189(6) Uani 1 1 d . . . . .
O2 O 0.7899(3) 1.1335(2) 0.55399(9) 0.0216(7) Uani 1 1 d . . . . .
O11 O 0.5750(3) 1.03432(18) 0.92723(8) 0.0168(6) Uani 1 1 d . . . . .
O21 O 0.3288(2) 1.07082(18) 0.87980(7) 0.0160(5) Uani 1 1 d . . . . .
O30 O 0.4012(4) 0.7972(2) 0.85775(13) 0.0395(10) Uani 1 1 d . . . . .
O31 O 0.4426(3) 0.91487(19) 0.85623(9) 0.0241(7) Uani 1 1 d . . . . .
O40 O 0.6712(4) 1.0789(3) 0.79200(10) 0.0394(10) Uani 1 1 d . . . . .
O41 O 0.5810(3) 1.0228(2) 0.83530(9) 0.0224(7) Uani 1 1 d . . . . .
O51 O 0.7342(2) 0.99873(17) 0.59174(8) 0.0164(6) Uani 1 1 d . . . . .
O61 O 0.9613(2) 1.11797(18) 0.60635(8) 0.0170(6) Uani 1 1 d . . . . .
O70 O 1.1139(4) 0.8571(2) 0.61552(12) 0.0348(9) Uani 1 1 d . . . . .
O71 O 0.9978(3) 0.94284(19) 0.63045(8) 0.0206(7) Uani 1 1 d . . . . .
O80 O 0.7626(4) 0.9965(3) 0.72713(11) 0.0452(12) Uani 1 1 d . . . . .
O81 O 0.8393(3) 0.9922(2) 0.67351(9) 0.0239(7) Uani 1 1 d . . . . .
N11 N 0.4014(3) 0.9710(2) 0.92519(9) 0.0155(7) Uani 1 1 d . . . . .
N21 N 0.5060(3) 1.1317(2) 0.88098(10) 0.0145(7) Uani 1 1 d . . . . .
N51 N 0.9154(3) 1.0000(2) 0.56685(9) 0.0141(7) Uani 1 1 d . . . . .
N61 N 0.7804(3) 1.1115(2) 0.63222(10) 0.0157(7) Uani 1 1 d . . . . .
C1 C 0.6234(5) 0.8772(3) 0.85520(17) 0.0354(13) Uani 1 1 d . . . . .
H1A H 0.6060 0.8337 0.8689 0.053 Uiso 1 1 calc R U . . .
H1B H 0.6412 0.9166 0.8715 0.053 Uiso 1 1 calc R U . . .
H1C H 0.6832 0.8671 0.8397 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5307(4) 0.8991(3) 0.83291(14) 0.0267(11) Uani 1 1 d . . . . .
H2 H 0.5115 0.8580 0.8169 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5495(4) 0.9665(3) 0.81060(13) 0.0235(10) Uani 1 1 d . . . . .
H3 H 0.6086 0.9569 0.7939 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4555(5) 0.9920(3) 0.78929(14) 0.0292(11) Uani 1 1 d . . . . .
H4A H 0.4743 1.0354 0.7757 0.044 Uiso 1 1 calc R U . . .
H4B H 0.3979 1.0034 0.8055 0.044 Uiso 1 1 calc R U . . .
H4C H 0.4337 0.9536 0.7729 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8856(5) 0.8445(3) 0.65050(14) 0.0295(11) Uani 1 1 d . . . . .
H5A H 0.9157 0.8118 0.6327 0.044 Uiso 1 1 calc R U . . .
H5B H 0.8247 0.8692 0.6404 0.044 Uiso 1 1 calc R U . . .
H5C H 0.8641 0.8164 0.6714 0.044 Uiso 1 1 calc R U . . .
C6 C 0.9668(4) 0.9002(3) 0.66141(13) 0.0238(10) Uani 1 1 d . . . . .
H6 H 1.0297 0.8745 0.6709 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9281(4) 0.9536(3) 0.68915(12) 0.0244(10) Uani 1 1 d . . . . .
H7 H 0.9031 0.9259 0.7103 0.029 Uiso 1 1 calc R U . . .
C8 C 1.0086(5) 1.0086(3) 0.70113(15) 0.0338(12) Uani 1 1 d . . . . .
H8A H 0.9774 1.0408 0.7189 0.051 Uiso 1 1 calc R U . . .
H8B H 1.0320 1.0371 0.6807 0.051 Uiso 1 1 calc R U . . .
H8C H 1.0686 0.9834 0.7116 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5784(4) 0.9665(2) 0.94114(11) 0.0163(8) Uani 1 1 d . . . . .
C12 C 0.4836(3) 0.9279(3) 0.93914(10) 0.0157(8) Uani 1 1 d . . . . .
C13 C 0.4772(4) 0.8572(3) 0.95113(12) 0.0175(8) Uani 1 1 d . . . . .
H13 H 0.4134 0.8311 0.9495 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5664(4) 0.8247(3) 0.96571(11) 0.0184(8) Uani 1 1 d . . . . .
C15 C 0.6590(4) 0.8649(3) 0.96742(12) 0.0190(9) Uani 1 1 d . . . . .
H15 H 0.7190 0.8424 0.9774 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6684(4) 0.9365(3) 0.95526(11) 0.0173(8) Uani 1 1 d . . . . .
C17 C 0.7710(3) 0.9793(3) 0.95723(12) 0.0175(9) Uani 1 1 d . . . . .
C18 C 0.5577(4) 0.7486(3) 0.98152(13) 0.0221(9) Uani 1 1 d . . . . .
C21 C 0.3445(4) 1.1178(2) 0.85201(11) 0.0159(8) Uani 1 1 d . . . . .
C22 C 0.4427(4) 1.1517(2) 0.85171(11) 0.0155(8) Uani 1 1 d . . . . .
C23 C 0.4709(4) 1.1999(3) 0.82532(12) 0.0182(9) Uani 1 1 d . . . . .
H23 H 0.5372 1.2230 0.8258 0.022 Uiso 1 1 calc R U . . .
C24 C 0.4004(4) 1.2139(3) 0.79795(12) 0.0207(9) Uani 1 1 d . . . . .
C25 C 0.3038(4) 1.1785(3) 0.79842(12) 0.0201(9) Uani 1 1 d . . . . .
H25 H 0.2567 1.1878 0.7795 0.024 Uiso 1 1 calc R U . . .
C26 C 0.2717(4) 1.1299(3) 0.82510(12) 0.0193(9) Uani 1 1 d . . . . .
C27 C 0.1655(4) 1.0915(3) 0.82402(12) 0.0226(10) Uani 1 1 d . . . . .
C28 C 0.4286(5) 1.2632(3) 0.76688(13) 0.0260(10) Uani 1 1 d . . . . .
C30 C 0.3865(5) 0.8575(3) 0.86702(14) 0.0277(11) Uani 1 1 d . . . . .
C31 C 0.2984(4) 0.8811(3) 0.89051(13) 0.0217(9) Uani 1 1 d . . . . .
C32 C 0.3046(3) 0.9372(2) 0.91575(12) 0.0164(8) Uani 1 1 d . . . . .
C33 C 0.2156(4) 0.9603(3) 0.93311(14) 0.0258(10) Uani 1 1 d . . . . .
H33 H 0.2199 0.9985 0.9499 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1195(4) 0.9278(4) 0.92601(15) 0.0344(12) Uani 1 1 d . . . . .
H34 H 0.0581 0.9453 0.9373 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1130(5) 0.8705(4) 0.90276(17) 0.0384(14) Uani 1 1 d . . . . .
H35 H 0.0478 0.8473 0.8988 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2028(5) 0.8465(3) 0.88487(15) 0.0325(12) Uani 1 1 d . . . . .
H36 H 0.1986 0.8067 0.8690 0.039 Uiso 1 1 calc R U . . .
C40 C 0.6428(4) 1.0752(3) 0.82238(13) 0.0250(9) Uani 1 1 d . . . . .
C41 C 0.6781(4) 1.1247(3) 0.85129(12) 0.0197(9) Uani 1 1 d . . . . .
C42 C 0.6152(3) 1.1466(2) 0.87974(12) 0.0151(8) Uani 1 1 d . . . . .
C43 C 0.6597(4) 1.1857(2) 0.90755(12) 0.0188(8) Uani 1 1 d . . . . .
H43 H 0.6183 1.1984 0.9276 0.023 Uiso 1 1 calc R U . . .
C44 C 0.7634(4) 1.2060(3) 0.90623(13) 0.0228(10) Uani 1 1 d . . . . .
H44 H 0.7928 1.2330 0.9252 0.027 Uiso 1 1 calc R U . . .
C45 C 0.8249(4) 1.1873(3) 0.87733(15) 0.0264(10) Uani 1 1 d . . . . .
H45 H 0.8960 1.2022 0.8764 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7828(4) 1.1472(3) 0.84999(14) 0.0249(10) Uani 1 1 d . . . . .
H46 H 0.8249 1.1347 0.8301 0.030 Uiso 1 1 calc R U . . .
C51 C 0.7631(3) 0.9343(3) 0.57635(10) 0.0168(8) Uani 1 1 d . . . . .
C52 C 0.8647(3) 0.9331(3) 0.56309(10) 0.0146(8) Uani 1 1 d . . . . .
C53 C 0.9057(4) 0.8710(3) 0.54761(11) 0.0170(8) Uani 1 1 d . . . . .
H53 H 0.9751 0.8705 0.5387 0.020 Uiso 1 1 calc R U . . .
C54 C 0.8428(4) 0.8095(3) 0.54551(11) 0.0184(9) Uani 1 1 d . . . . .
C55 C 0.7402(4) 0.8125(3) 0.55905(12) 0.0197(9) Uani 1 1 d . . . . .
H55 H 0.6979 0.7704 0.5575 0.024 Uiso 1 1 calc R U . . .
C56 C 0.6977(4) 0.8747(3) 0.57461(11) 0.0175(9) Uani 1 1 d . . . . .
C57 C 0.5854(4) 0.8783(3) 0.58911(13) 0.0214(9) Uani 1 1 d . . . . .
C58 C 0.8825(4) 0.7387(3) 0.52895(12) 0.0209(9) Uani 1 1 d . . . . .
C61 C 0.9512(4) 1.1559(2) 0.63752(12) 0.0166(8) Uani 1 1 d . . . . .
C62 C 0.8504(4) 1.1532(2) 0.65238(12) 0.0158(8) Uani 1 1 d . . . . .
C63 C 0.8256(4) 1.1890(3) 0.68308(12) 0.0182(8) Uani 1 1 d . . . . .
H63 H 0.7571 1.1862 0.6927 0.022 Uiso 1 1 calc R U . . .
C64 C 0.9037(4) 1.2299(3) 0.70007(13) 0.0204(9) Uani 1 1 d . . . . .
C65 C 1.0040(4) 1.2298(3) 0.68547(13) 0.0232(10) Uani 1 1 d . . . . .
H65 H 1.0568 1.2567 0.6973 0.028 Uiso 1 1 calc R U . . .
C66 C 1.0317(4) 1.1923(3) 0.65420(13) 0.0209(9) Uani 1 1 d . . . . .
C67 C 1.1436(4) 1.1945(3) 0.63953(14) 0.0241(10) Uani 1 1 d . . . . .
C68 C 0.8743(4) 1.2723(3) 0.73345(13) 0.0247(10) Uani 1 1 d . . . . .
C70 C 1.0710(4) 0.9141(3) 0.60944(12) 0.0233(10) Uani 1 1 d . . . . .
C71 C 1.0982(4) 0.9609(3) 0.57861(12) 0.0191(9) Uani 1 1 d . . . . .
C72 C 1.0256(3) 1.0030(2) 0.55994(11) 0.0143(8) Uani 1 1 d . . . . .
C73 C 1.0592(4) 1.0472(3) 0.53229(12) 0.0208(9) Uani 1 1 d . . . . .
H73 H 1.0098 1.0756 0.5196 0.025 Uiso 1 1 calc R U . . .
C74 C 1.1640(4) 1.0501(3) 0.52307(14) 0.0275(10) Uani 1 1 d . . . . .
H74 H 1.1865 1.0815 0.5046 0.033 Uiso 1 1 calc R U . . .
C75 C 1.2363(4) 1.0070(3) 0.54089(16) 0.0299(11) Uani 1 1 d . . . . .
H75 H 1.3080 1.0081 0.5343 0.036 Uiso 1 1 calc R U . . .
C76 C 1.2032(4) 0.9626(3) 0.56816(15) 0.0277(11) Uani 1 1 d . . . . .
H76 H 1.2525 0.9328 0.5800 0.033 Uiso 1 1 calc R U . . .
C80 C 0.7633(5) 1.0110(3) 0.69595(13) 0.0246(10) Uani 1 1 d . . . . .
C81 C 0.6746(4) 1.0492(3) 0.67816(12) 0.0212(9) Uani 1 1 d . . . . .
C82 C 0.6823(4) 1.0919(2) 0.64759(12) 0.0176(9) Uani 1 1 d . . . . .
C83 C 0.5925(4) 1.1196(3) 0.63196(14) 0.0259(10) Uani 1 1 d . . . . .
H83 H 0.5979 1.1485 0.6112 0.031 Uiso 1 1 calc R U . . .
C84 C 0.4946(4) 1.1054(4) 0.64651(17) 0.0329(12) Uani 1 1 d . . . . .
H84 H 0.4332 1.1230 0.6352 0.039 Uiso 1 1 calc R U . . .
C85 C 0.4873(5) 1.0656(4) 0.67747(17) 0.0379(14) Uani 1 1 d . . . . .
H85 H 0.4208 1.0573 0.6879 0.045 Uiso 1 1 calc R U . . .
C86 C 0.5754(5) 1.0380(3) 0.69321(15) 0.0302(12) Uani 1 1 d . . . . .
H86 H 0.5692 1.0109 0.7146 0.036 Uiso 1 1 calc R U . . .
C171 C 0.8562(4) 0.9374(3) 0.97756(14) 0.0267(11) Uani 1 1 d . . . . .
H17A H 0.8687 0.8908 0.9659 0.040 Uiso 1 1 calc R U . . .
H17B H 0.8332 0.9290 1.0020 0.040 Uiso 1 1 calc R U . . .
H17C H 0.9210 0.9657 0.9777 0.040 Uiso 1 1 calc R U . . .
C172 C 0.7549(4) 1.0513(3) 0.97667(13) 0.0246(10) Uani 1 1 d . . . . .
H17D H 0.8213 1.0777 0.9776 0.037 Uiso 1 1 calc R U . . .
H17E H 0.7302 1.0419 1.0009 0.037 Uiso 1 1 calc R U . . .
H17F H 0.7029 1.0804 0.9639 0.037 Uiso 1 1 calc R U . . .
C173 C 0.8111(4) 0.9937(3) 0.91936(13) 0.0237(9) Uani 1 1 d . . . . .
H17G H 0.8213 0.9475 0.9070 0.036 Uiso 1 1 calc R U . . .
H17H H 0.8777 1.0197 0.9205 0.036 Uiso 1 1 calc R U . . .
H17I H 0.7598 1.0229 0.9064 0.036 Uiso 1 1 calc R U . . .
C181 C 0.6657(5) 0.7170(3) 0.99113(16) 0.0316(11) Uani 1 1 d . . . . .
H18A H 0.6568 0.6684 1.0011 0.047 Uiso 1 1 calc R U . . .
H18B H 0.6998 0.7483 1.0087 0.047 Uiso 1 1 calc R U . . .
H18C H 0.7090 0.7142 0.9697 0.047 Uiso 1 1 calc R U . . .
C182 C 0.5045(6) 0.6964(3) 0.95544(17) 0.0357(13) Uani 1 1 d . . . . .
H18D H 0.4999 0.6482 0.9662 0.054 Uiso 1 1 calc R U . . .
H18E H 0.5456 0.6937 0.9335 0.054 Uiso 1 1 calc R U . . .
H18F H 0.4341 0.7141 0.9500 0.054 Uiso 1 1 calc R U . . .
C183 C 0.4933(4) 0.7525(3) 1.01582(15) 0.0274(11) Uani 1 1 d . . . . .
H18G H 0.4872 0.7040 1.0261 0.041 Uiso 1 1 calc R U . . .
H18H H 0.4234 0.7713 1.0105 0.041 Uiso 1 1 calc R U . . .
H18I H 0.5280 0.7847 1.0328 0.041 Uiso 1 1 calc R U . . .
C271 C 0.1813(4) 1.0097(3) 0.82081(16) 0.0293(11) Uani 1 1 d . . . . .
H27A H 0.1131 0.9856 0.8201 0.044 Uiso 1 1 calc R U . . .
H27B H 0.2211 0.9921 0.8413 0.044 Uiso 1 1 calc R U . . .
H27C H 0.2198 0.9989 0.7989 0.044 Uiso 1 1 calc R U . . .
C272 C 0.0988(5) 1.1176(4) 0.79276(18) 0.0385(14) Uani 1 1 d . . . . .
H27D H 0.0317 1.0921 0.7929 0.058 Uiso 1 1 calc R U . . .
H27E H 0.1355 1.1077 0.7704 0.058 Uiso 1 1 calc R U . . .
H27F H 0.0866 1.1698 0.7950 0.058 Uiso 1 1 calc R U . . .
C273 C 0.1055(4) 1.1085(3) 0.85828(16) 0.0308(11) Uani 1 1 d . . . . .
H27G H 0.0375 1.0841 0.8578 0.046 Uiso 1 1 calc R U . . .
H27H H 0.0950 1.1609 0.8602 0.046 Uiso 1 1 calc R U . . .
H27I H 0.1457 1.0913 0.8788 0.046 Uiso 1 1 calc R U . . .
C281 C 0.4526(6) 1.2145(4) 0.73472(15) 0.0403(14) Uani 1 1 d . . . . .
H28A H 0.4712 1.2447 0.7143 0.060 Uiso 1 1 calc R U . . .
H28B H 0.3908 1.1854 0.7289 0.060 Uiso 1 1 calc R U . . .
H28C H 0.5112 1.1823 0.7405 0.060 Uiso 1 1 calc R U . . .
C282 C 0.5255(6) 1.3090(4) 0.77436(15) 0.0387(14) Uani 1 1 d . . . . .
H28D H 0.5406 1.3396 0.7537 0.058 Uiso 1 1 calc R U . . .
H28E H 0.5853 1.2771 0.7790 0.058 Uiso 1 1 calc R U . . .
H28F H 0.5129 1.3396 0.7952 0.058 Uiso 1 1 calc R U . . .
C283 C 0.3378(6) 1.3139(4) 0.7582(2) 0.0461(16) Uani 1 1 d . . . . .
H28G H 0.3572 1.3452 0.7382 0.069 Uiso 1 1 calc R U . . .
H28H H 0.3218 1.3438 0.7789 0.069 Uiso 1 1 calc R U . . .
H28I H 0.2761 1.2853 0.7517 0.069 Uiso 1 1 calc R U . . .
C571 C 0.5890(5) 0.8933(3) 0.62957(14) 0.0311(12) Uani 1 1 d . . . . .
H57A H 0.6263 0.9388 0.6339 0.047 Uiso 1 1 calc R U . . .
H57B H 0.6254 0.8535 0.6416 0.047 Uiso 1 1 calc R U . . .
H57C H 0.5175 0.8971 0.6388 0.047 Uiso 1 1 calc R U . . .
C572 C 0.5266(4) 0.8070(3) 0.58407(15) 0.0283(10) Uani 1 1 d . . . . .
H57D H 0.5643 0.7680 0.5962 0.042 Uiso 1 1 calc R U . . .
H57E H 0.5214 0.7960 0.5587 0.042 Uiso 1 1 calc R U . . .
H57F H 0.4562 0.8114 0.5941 0.042 Uiso 1 1 calc R U . . .
C573 C 0.5246(4) 0.9383(3) 0.56999(17) 0.0332(12) Uani 1 1 d . . . . .
H57G H 0.5613 0.9845 0.5730 0.050 Uiso 1 1 calc R U . . .
H57H H 0.4543 0.9420 0.5801 0.050 Uiso 1 1 calc R U . . .
H57I H 0.5195 0.9267 0.5447 0.050 Uiso 1 1 calc R U . . .
C581 C 0.9959(4) 0.7458(3) 0.51570(15) 0.0272(11) Uani 1 1 d . . . . .
H58A H 0.9998 0.7842 0.4978 0.041 Uiso 1 1 calc R U . . .
H58B H 1.0184 0.6999 0.5052 0.041 Uiso 1 1 calc R U . . .
H58C H 1.0417 0.7580 0.5357 0.041 Uiso 1 1 calc R U . . .
C582 C 0.8119(5) 0.7175(3) 0.49781(14) 0.0291(11) Uani 1 1 d . . . . .
H58D H 0.8130 0.7559 0.4799 0.044 Uiso 1 1 calc R U . . .
H58E H 0.7402 0.7107 0.5064 0.044 Uiso 1 1 calc R U . . .
H58F H 0.8371 0.6723 0.4873 0.044 Uiso 1 1 calc R U . . .
C583 C 0.8803(5) 0.6786(3) 0.55682(16) 0.0323(12) Uani 1 1 d . . . . .
H58G H 0.9253 0.6920 0.5768 0.048 Uiso 1 1 calc R U . . .
H58H H 0.9055 0.6334 0.5462 0.048 Uiso 1 1 calc R U . . .
H58I H 0.8085 0.6719 0.5653 0.048 Uiso 1 1 calc R U . . .
C671 C 1.1484(5) 1.2468(6) 0.6087(2) 0.066(3) Uani 1 1 d . . . . .
H67A H 1.1247 1.2946 0.6165 0.099 Uiso 1 1 calc R U . . .
H67B H 1.1031 1.2294 0.5895 0.099 Uiso 1 1 calc R U . . .
H67C H 1.2205 1.2501 0.6001 0.099 Uiso 1 1 calc R U . . .
C672 C 1.1803(5) 1.1194(5) 0.6281(3) 0.069(3) Uani 1 1 d . . . . .
H67D H 1.1766 1.0863 0.6484 0.104 Uiso 1 1 calc R U . . .
H67E H 1.2526 1.1222 0.6196 0.104 Uiso 1 1 calc R U . . .
H67F H 1.1352 1.1014 0.6090 0.104 Uiso 1 1 calc R U . . .
C673 C 1.2212(4) 1.2193(4) 0.66827(17) 0.0349(12) Uani 1 1 d . . . . .
H67G H 1.2187 1.1857 0.6884 0.052 Uiso 1 1 calc R U . . .
H67H H 1.2024 1.2680 0.6764 0.052 Uiso 1 1 calc R U . . .
H67I H 1.2921 1.2200 0.6584 0.052 Uiso 1 1 calc R U . . .
C681 C 0.8317(5) 1.2207(3) 0.76173(13) 0.0317(11) Uani 1 1 d . . . . .
H68A H 0.8131 1.2483 0.7830 0.048 Uiso 1 1 calc R U . . .
H68B H 0.8851 1.1847 0.7677 0.048 Uiso 1 1 calc R U . . .
H68C H 0.7694 1.1961 0.7526 0.048 Uiso 1 1 calc R U . . .
C682 C 0.7894(6) 1.3280(3) 0.72390(15) 0.0347(13) Uani 1 1 d . . . . .
H68D H 0.7702 1.3555 0.7452 0.052 Uiso 1 1 calc R U . . .
H68E H 0.7277 1.3028 0.7147 0.052 Uiso 1 1 calc R U . . .
H68F H 0.8163 1.3611 0.7057 0.052 Uiso 1 1 calc R U . . .
C683 C 0.9676(6) 1.3132(4) 0.74930(17) 0.0450(17) Uani 1 1 d . . . . .
H68G H 0.9450 1.3395 0.7706 0.067 Uiso 1 1 calc R U . . .
H68H H 0.9948 1.3475 0.7318 0.067 Uiso 1 1 calc R U . . .
H68I H 1.0225 1.2786 0.7557 0.067 Uiso 1 1 calc R U . . .
O91 O 0.8193(5) 0.9125(3) 0.78922(13) 0.0517(12) Uani 1 1 d . . . . .
H91 H 0.8064 0.9379 0.7712 0.062 Uiso 1 1 calc R U . . .
C91 C 0.8744(7) 0.9529(5) 0.8135(3) 0.057(2) Uani 1 1 d . . . . .
H91A H 0.9087 0.9934 0.8014 0.085 Uiso 1 1 calc R U . . .
H91B H 0.9275 0.9224 0.8249 0.085 Uiso 1 1 calc R U . . .
H91C H 0.8265 0.9716 0.8316 0.085 Uiso 1 1 calc R U . . .
O92 O 1.3043(12) 0.8414(6) 0.6562(5) 0.169(7) Uani 1 1 d . . . . .
H92 H 1.2512 0.8294 0.6445 0.203 Uiso 1 1 calc R U . . .
C92 C 1.2899(8) 0.9101(6) 0.6702(3) 0.067(2) Uani 1 1 d . . . . .
H92A H 1.3101 0.9103 0.6953 0.101 Uiso 1 1 calc R U . . .
H92B H 1.2162 0.9239 0.6680 0.101 Uiso 1 1 calc R U . . .
H92C H 1.3333 0.9448 0.6571 0.101 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 '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
O1 Os1 O11 108.52(15) . . ?
O1 Os1 N11 109.73(16) . . ?
O11 Os1 N11 80.89(15) . . ?
O1 Os1 N21 108.73(17) . . ?
O11 Os1 N21 86.52(15) . . ?
N11 Os1 N21 141.53(16) . . ?
O1 Os1 O21 107.88(15) . . ?
O11 Os1 O21 143.60(13) . . ?
N11 Os1 O21 87.49(15) . . ?
N21 Os1 O21 81.46(14) . . ?
O2 Os2 O51 108.27(16) . . ?
O2 Os2 N61 109.47(17) . . ?
O51 Os2 N61 86.38(15) . . ?
O2 Os2 N51 109.78(16) . . ?
O51 Os2 N51 80.53(15) . . ?
N61 Os2 N51 140.74(16) . . ?
O2 Os2 O61 108.14(16) . . ?
O51 Os2 O61 143.58(14) . . ?
N61 Os2 O61 80.71(15) . . ?
N51 Os2 O61 88.25(15) . . ?
C11 O11 Os1 115.9(3) . . ?
C21 O21 Os1 115.3(3) . . ?
C30 O31 C2 116.0(4) . . ?
C40 O41 C3 116.6(4) . . ?
C51 O51 Os2 115.9(3) . . ?
C61 O61 Os2 115.9(3) . . ?
C70 O71 C6 116.6(4) . . ?
C80 O81 C7 115.9(4) . . ?
C12 N11 C32 119.3(4) . . ?
C12 N11 Os1 115.2(3) . . ?
C32 N11 Os1 125.2(3) . . ?
C22 N21 C42 119.0(4) . . ?
C22 N21 Os1 114.8(3) . . ?
C42 N21 Os1 125.4(3) . . ?
C52 N51 C72 118.1(4) . . ?
C52 N51 Os2 116.0(3) . . ?
C72 N51 Os2 125.4(3) . . ?
C62 N61 C82 118.7(4) . . ?
C62 N61 Os2 115.7(3) . . ?
C82 N61 Os2 125.4(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O31 C2 C1 109.0(4) . . ?
O31 C2 C3 106.9(4) . . ?
C1 C2 C3 113.7(5) . . ?
O31 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
C3 C2 H2 109.0 . . ?
O41 C3 C4 109.6(4) . . ?
O41 C3 C2 106.0(4) . . ?
C4 C3 C2 114.8(5) . . ?
O41 C3 H3 108.7 . . ?
C4 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O71 C6 C5 109.6(4) . . ?
O71 C6 C7 106.7(4) . . ?
C5 C6 C7 113.7(5) . . ?
O71 C6 H6 108.9 . . ?
C5 C6 H6 108.9 . . ?
C7 C6 H6 108.9 . . ?
O81 C7 C8 108.7(4) . . ?
O81 C7 C6 107.0(4) . . ?
C8 C7 C6 114.7(5) . . ?
O81 C7 H7 108.8 . . ?
C8 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O11 C11 C16 123.0(4) . . ?
O11 C11 C12 114.7(4) . . ?
C16 C11 C12 122.3(4) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 N11 127.3(4) . . ?
C11 C12 N11 112.1(4) . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 C18 122.0(4) . . ?
C13 C14 C18 119.1(4) . . ?
C14 C15 C16 123.8(4) . . ?
C14 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C11 C16 C15 115.5(4) . . ?
C11 C16 C17 121.6(4) . . ?
C15 C16 C17 122.9(4) . . ?
C172 C17 C16 110.8(4) . . ?
C172 C17 C173 109.7(4) . . ?
C16 C17 C173 109.2(4) . . ?
C172 C17 C171 107.1(4) . . ?
C16 C17 C171 111.8(4) . . ?
C173 C17 C171 108.1(4) . . ?
C14 C18 C183 108.8(4) . . ?
C14 C18 C182 111.1(4) . . ?
C183 C18 C182 109.3(5) . . ?
C14 C18 C181 112.0(4) . . ?
C183 C18 C181 107.5(4) . . ?
C182 C18 C181 108.0(5) . . ?
O21 C21 C26 123.8(4) . . ?
O21 C21 C22 114.8(4) . . ?
C26 C21 C22 121.4(4) . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 N21 125.3(4) . . ?
C21 C22 N21 112.9(4) . . ?
C22 C23 C24 118.9(5) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C25 118.4(4) . . ?
C23 C24 C28 121.7(5) . . ?
C25 C24 C28 119.9(4) . . ?
C24 C25 C26 124.4(4) . . ?
C24 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C21 C26 C25 115.1(4) . . ?
C21 C26 C27 122.5(4) . . ?
C25 C26 C27 122.3(4) . . ?
C271 C27 C272 108.9(5) . . ?
C271 C27 C26 110.0(4) . . ?
C272 C27 C26 111.6(4) . . ?
C271 C27 C273 109.6(4) . . ?
C272 C27 C273 107.6(5) . . ?
C26 C27 C273 109.1(4) . . ?
C24 C28 C282 112.4(4) . . ?
C24 C28 C283 110.5(5) . . ?
C282 C28 C283 108.5(5) . . ?
C24 C28 C281 107.6(4) . . ?
C282 C28 C281 107.8(5) . . ?
C283 C28 C281 109.9(5) . . ?
O30 C30 O31 124.7(5) . . ?
O30 C30 C31 124.6(5) . . ?
O31 C30 C31 110.6(5) . . ?
C36 C31 C32 119.3(5) . . ?
C36 C31 C30 115.8(5) . . ?
C32 C31 C30 124.8(5) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 N11 117.4(4) . . ?
C31 C32 N11 122.5(4) . . ?
C32 C33 C34 120.2(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.9(6) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
O40 C40 O41 124.3(5) . . ?
O40 C40 C41 124.7(5) . . ?
O41 C40 C41 110.9(4) . . ?
C42 C41 C46 119.3(5) . . ?
C42 C41 C40 124.2(4) . . ?
C46 C41 C40 116.4(4) . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 N21 118.4(4) . . ?
C41 C42 N21 122.2(4) . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.4(5) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
O51 C51 C56 123.1(4) . . ?
O51 C51 C52 114.6(4) . . ?
C56 C51 C52 122.3(4) . . ?
C53 C52 C51 121.0(4) . . ?
C53 C52 N51 126.5(4) . . ?
C51 C52 N51 112.5(4) . . ?
C52 C53 C54 118.6(4) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C53 C54 C55 118.9(4) . . ?
C53 C54 C58 121.8(4) . . ?
C55 C54 C58 119.3(4) . . ?
C56 C55 C54 123.1(4) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C51 C56 C55 115.9(4) . . ?
C51 C56 C57 120.8(4) . . ?
C55 C56 C57 123.2(4) . . ?
C572 C57 C573 108.4(4) . . ?
C572 C57 C56 112.2(4) . . ?
C573 C57 C56 109.8(4) . . ?
C572 C57 C571 106.9(4) . . ?
C573 C57 C571 110.3(5) . . ?
C56 C57 C571 109.2(4) . . ?
C583 C58 C582 109.2(5) . . ?
C583 C58 C54 109.5(4) . . ?
C582 C58 C54 109.5(4) . . ?
C583 C58 C581 107.6(4) . . ?
C582 C58 C581 109.3(4) . . ?
C54 C58 C581 111.8(4) . . ?
O61 C61 C66 124.5(4) . . ?
O61 C61 C62 114.1(4) . . ?
C66 C61 C62 121.3(4) . . ?
C63 C62 N61 125.1(4) . . ?
C63 C62 C61 122.1(4) . . ?
N61 C62 C61 112.9(4) . . ?
C62 C63 C64 118.7(5) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C65 C64 C63 118.2(5) . . ?
C65 C64 C68 123.4(5) . . ?
C63 C64 C68 118.4(4) . . ?
C64 C65 C66 124.0(5) . . ?
C64 C65 H65 118.0 . . ?
C66 C65 H65 118.0 . . ?
C61 C66 C65 115.6(4) . . ?
C61 C66 C67 123.0(4) . . ?
C65 C66 C67 121.4(5) . . ?
C671 C67 C672 110.7(7) . . ?
C671 C67 C66 109.3(5) . . ?
C672 C67 C66 111.3(5) . . ?
C671 C67 C673 108.9(6) . . ?
C672 C67 C673 105.7(5) . . ?
C66 C67 C673 110.9(4) . . ?
C64 C68 C681 109.9(4) . . ?
C64 C68 C683 112.5(5) . . ?
C681 C68 C683 108.2(5) . . ?
C64 C68 C682 108.9(4) . . ?
C681 C68 C682 109.1(5) . . ?
C683 C68 C682 108.1(5) . . ?
O70 C70 O71 123.5(5) . . ?
O70 C70 C71 123.2(5) . . ?
O71 C70 C71 113.2(4) . . ?
C72 C71 C76 118.8(4) . . ?
C72 C71 C70 124.0(4) . . ?
C76 C71 C70 117.2(4) . . ?
C73 C72 C71 119.8(4) . . ?
C73 C72 N51 117.6(4) . . ?
C71 C72 N51 122.6(4) . . ?
C74 C73 C72 120.6(5) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 120.0(5) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 119.6(5) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 C71 121.1(5) . . ?
C75 C76 H76 119.4 . . ?
C71 C76 H76 119.4 . . ?
O80 C80 O81 124.4(5) . . ?
O80 C80 C81 122.5(5) . . ?
O81 C80 C81 113.1(4) . . ?
C82 C81 C86 118.6(5) . . ?
C82 C81 C80 125.5(4) . . ?
C86 C81 C80 115.8(5) . . ?
C83 C82 C81 119.9(5) . . ?
C83 C82 N61 117.5(4) . . ?
C81 C82 N61 122.6(4) . . ?
C82 C83 C84 120.5(5) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C85 C84 C83 119.5(5) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C86 C85 C84 120.5(5) . . ?
C86 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C85 C86 C81 120.8(5) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?
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 . . ?
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 . . ?
C57 C571 H57A 109.5 . . ?
C57 C571 H57B 109.5 . . ?
H57A C571 H57B 109.5 . . ?
C57 C571 H57C 109.5 . . ?
H57A C571 H57C 109.5 . . ?
H57B C571 H57C 109.5 . . ?
C57 C572 H57D 109.5 . . ?
C57 C572 H57E 109.5 . . ?
H57D C572 H57E 109.5 . . ?
C57 C572 H57F 109.5 . . ?
H57D C572 H57F 109.5 . . ?
H57E C572 H57F 109.5 . . ?
C57 C573 H57G 109.5 . . ?
C57 C573 H57H 109.5 . . ?
H57G C573 H57H 109.5 . . ?
C57 C573 H57I 109.5 . . ?
H57G C573 H57I 109.5 . . ?
H57H C573 H57I 109.5 . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
H58A C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
H58D C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C58 C583 H58G 109.5 . . ?
C58 C583 H58H 109.5 . . ?
H58G C583 H58H 109.5 . . ?
C58 C583 H58I 109.5 . . ?
H58G C583 H58I 109.5 . . ?
H58H C583 H58I 109.5 . . ?
C67 C671 H67A 109.5 . . ?
C67 C671 H67B 109.5 . . ?
H67A C671 H67B 109.5 . . ?
C67 C671 H67C 109.5 . . ?
H67A C671 H67C 109.5 . . ?
H67B C671 H67C 109.5 . . ?
C67 C672 H67D 109.5 . . ?
C67 C672 H67E 109.5 . . ?
H67D C672 H67E 109.5 . . ?
C67 C672 H67F 109.5 . . ?
H67D C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C67 C673 H67G 109.5 . . ?
C67 C673 H67H 109.5 . . ?
H67G C673 H67H 109.5 . . ?
C67 C673 H67I 109.5 . . ?
H67G C673 H67I 109.5 . . ?
H67H C673 H67I 109.5 . . ?
C68 C681 H68A 109.5 . . ?
C68 C681 H68B 109.5 . . ?
H68A C681 H68B 109.5 . . ?
C68 C681 H68C 109.5 . . ?
H68A C681 H68C 109.5 . . ?
H68B C681 H68C 109.5 . . ?
C68 C682 H68D 109.5 . . ?
C68 C682 H68E 109.5 . . ?
H68D C682 H68E 109.5 . . ?
C68 C682 H68F 109.5 . . ?
H68D C682 H68F 109.5 . . ?
H68E C682 H68F 109.5 . . ?
C68 C683 H68G 109.5 . . ?
C68 C683 H68H 109.5 . . ?
H68G C683 H68H 109.5 . . ?
C68 C683 H68I 109.5 . . ?
H68G C683 H68I 109.5 . . ?
H68H C683 H68I 109.5 . . ?
C91 O91 H91 109.5 . . ?
O91 C91 H91A 109.5 . . ?
O91 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O91 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 O92 H92 109.5 . . ?
O92 C92 H92A 109.5 . . ?
O92 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O92 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 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
Os1 O1 1.704(3) . ?
Os1 O11 1.936(3) . ?
Os1 N11 1.936(4) . ?
Os1 N21 1.937(4) . ?
Os1 O21 1.941(3) . ?
Os2 O2 1.707(4) . ?
Os2 O51 1.934(3) . ?
Os2 N61 1.935(4) . ?
Os2 N51 1.935(4) . ?
Os2 O61 1.947(3) . ?
O11 C11 1.359(6) . ?
O21 C21 1.375(5) . ?
O30 C30 1.182(8) . ?
O31 C30 1.342(7) . ?
O31 C2 1.458(6) . ?
O40 C40 1.202(6) . ?
O41 C40 1.342(6) . ?
O41 C3 1.451(6) . ?
O51 C51 1.374(6) . ?
O61 C61 1.373(5) . ?
O70 C70 1.210(7) . ?
O71 C70 1.336(6) . ?
O71 C6 1.462(6) . ?
O80 C80 1.204(7) . ?
O81 C80 1.334(6) . ?
O81 C7 1.465(6) . ?
N11 C12 1.419(6) . ?
N11 C32 1.431(5) . ?
N21 C22 1.417(5) . ?
N21 C42 1.425(6) . ?
N51 C52 1.402(6) . ?
N51 C72 1.434(6) . ?
N61 C62 1.404(6) . ?
N61 C82 1.428(6) . ?
C1 C2 1.508(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.522(7) . ?
C2 H2 1.0000 . ?
C3 C4 1.520(8) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.519(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.520(7) . ?
C6 H6 1.0000 . ?
C7 C8 1.516(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C16 1.383(6) . ?
C11 C12 1.409(6) . ?
C12 C13 1.385(7) . ?
C13 C14 1.401(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(7) . ?
C14 C18 1.532(6) . ?
C15 C16 1.405(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.534(6) . ?
C17 C172 1.532(7) . ?
C17 C173 1.539(6) . ?
C17 C171 1.541(6) . ?
C18 C183 1.534(7) . ?
C18 C182 1.535(7) . ?
C18 C181 1.543(7) . ?
C21 C26 1.395(6) . ?
C21 C22 1.403(7) . ?
C22 C23 1.382(6) . ?
C23 C24 1.394(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(7) . ?
C24 C28 1.526(6) . ?
C25 C26 1.409(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.532(7) . ?
C27 C271 1.529(7) . ?
C27 C272 1.532(7) . ?
C27 C273 1.534(7) . ?
C28 C282 1.528(8) . ?
C28 C283 1.528(8) . ?
C28 C281 1.539(8) . ?
C30 C31 1.497(8) . ?
C31 C36 1.397(7) . ?
C31 C32 1.408(7) . ?
C32 C33 1.381(7) . ?
C33 C34 1.395(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C40 C41 1.491(7) . ?
C41 C42 1.400(6) . ?
C41 C46 1.403(7) . ?
C42 C43 1.393(7) . ?
C43 C44 1.380(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.386(6) . ?
C51 C52 1.393(6) . ?
C52 C53 1.390(6) . ?
C53 C54 1.394(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.410(7) . ?
C54 C58 1.535(6) . ?
C55 C56 1.398(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.538(6) . ?
C57 C572 1.528(6) . ?
C57 C573 1.533(8) . ?
C57 C571 1.549(7) . ?
C58 C583 1.528(7) . ?
C58 C582 1.532(7) . ?
C58 C581 1.539(7) . ?
C61 C66 1.381(7) . ?
C61 C62 1.407(7) . ?
C62 C63 1.369(7) . ?
C63 C64 1.406(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.396(7) . ?
C64 C68 1.528(7) . ?
C65 C66 1.412(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.536(7) . ?
C67 C671 1.511(9) . ?
C67 C672 1.526(8) . ?
C67 C673 1.539(7) . ?
C68 C681 1.529(7) . ?
C68 C683 1.533(7) . ?
C68 C682 1.539(8) . ?
C70 C71 1.489(7) . ?
C71 C72 1.401(6) . ?
C71 C76 1.401(7) . ?
C72 C73 1.391(7) . ?
C73 C74 1.386(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.394(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.380(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C80 C81 1.495(8) . ?
C81 C82 1.400(7) . ?
C81 C86 1.405(7) . ?
C82 C83 1.389(7) . ?
C83 C84 1.392(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.382(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.371(10) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
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 . ?
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 . ?
C571 H57A 0.9800 . ?
C571 H57B 0.9800 . ?
C571 H57C 0.9800 . ?
C572 H57D 0.9800 . ?
C572 H57E 0.9800 . ?
C572 H57F 0.9800 . ?
C573 H57G 0.9800 . ?
C573 H57H 0.9800 . ?
C573 H57I 0.9800 . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C583 H58G 0.9800 . ?
C583 H58H 0.9800 . ?
C583 H58I 0.9800 . ?
C671 H67A 0.9800 . ?
C671 H67B 0.9800 . ?
C671 H67C 0.9800 . ?
C672 H67D 0.9800 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C673 H67G 0.9800 . ?
C673 H67H 0.9800 . ?
C673 H67I 0.9800 . ?
C681 H68A 0.9800 . ?
C681 H68B 0.9800 . ?
C681 H68C 0.9800 . ?
C682 H68D 0.9800 . ?
C682 H68E 0.9800 . ?
C682 H68F 0.9800 . ?
C683 H68G 0.9800 . ?
C683 H68H 0.9800 . ?
C683 H68I 0.9800 . ?
O91 C91 1.376(10) . ?
O91 H91 0.8400 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O92 C92 1.388(13) . ?
O92 H92 0.8400 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
