#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713820.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_7713820
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'
_chemical_formula_sum            'C46 H56 N2 O7 Os'
_chemical_formula_weight         939.12
_chemical_name_common            '(A,R,R)-(Bdan)OsO . (C,R,R)-(Bdan)OsO'
_chemical_name_systematic
'(A,R,R)-Oxo(2,3-butanediylbis(2-(2-oxy-3,5-di-tert-butylphenyl)amido)benzoate)osmium (C,R,R)-Oxo(2,3-butanediylbis(2-(2-oxy-3,5-di-tert-butylphenyl)amido)benzoate)osmium cocrystal'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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                 95.8873(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7971(4)
_cell_length_b                   13.0573(4)
_cell_length_c                   25.7200(8)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.404
_cell_measurement_theta_min      3.801
_cell_volume                     4275.0(2)
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0243
_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       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            93554
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.520
_diffrn_reflns_theta_min         1.727
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.049
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_recrystallization_method
'BdanH4 was metalated with OsO(OCH2CH2O) in benzene at 80 degC, and the crude material chromatogaphed on silica gel, eluting with 1:2 hexane:dichloromethane.  Crystals were deposited from a hexane solution of the eluate.'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   0.7536
_exptl_transmission_factor_min   0.6472
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 7282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.003(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         16870
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0195
_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)+(0.0271P)²+0.5870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0479
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                15998
_reflns_number_total             16870
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02436a2.cif
_cod_data_source_block           pseudorac
_cod_depositor_comments
;

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C92 H112 N4 O14 Os2'
_cod_original_formula_weight         1878.25
_cod_original_formula_moiety         'C46 H56 N2 O7 Os, C46 H56 N2 O7 Os'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7713820
_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   0.531
_shelx_estimated_absorpt_t_max   0.640
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.29735(2) 0.18404(2) 0.38048(2) 0.01602(6) Uani 1 1 d . . . . .
Os2 Os 0.20595(2) 0.31593(2) 0.11762(2) 0.01575(6) Uani 1 1 d . . . . .
O1 O 0.4119(3) 0.1697(4) 0.35278(14) 0.0264(9) Uani 1 1 d . . . . .
O2 O 0.0931(3) 0.3321(4) 0.14661(13) 0.0238(8) Uani 1 1 d . . . . .
O11 O 0.2941(3) 0.3240(4) 0.40395(12) 0.0216(8) Uani 1 1 d . . . . .
O21 O 0.2270(3) 0.0524(3) 0.37323(13) 0.0209(7) Uani 1 1 d . . . . .
O31 O 0.2800(3) 0.4458(3) 0.12306(13) 0.0192(7) Uani 1 1 d . . . . .
O41 O 0.2071(3) 0.1743(3) 0.09425(12) 0.0194(7) Uani 1 1 d . . . . .
O3 O 0.0940(2) 0.1210(3) 0.46749(12) 0.0269(7) Uani 1 1 d . . . . .
O30 O 0.0930(3) 0.1048(4) 0.55494(16) 0.0453(12) Uani 1 1 d . . . . .
O4 O 0.0408(3) 0.2847(3) 0.40058(17) 0.0359(10) Uani 1 1 d . . . . .
O40 O -0.0994(3) 0.3635(5) 0.35976(19) 0.0482(13) Uani 1 1 d . . . . .
O7 O 0.4765(3) 0.2355(3) 0.10514(15) 0.0269(8) Uani 1 1 d . . . . .
O70 O 0.6105(3) 0.1448(4) 0.14443(17) 0.0390(10) Uani 1 1 d . . . . .
O8 O 0.3898(2) 0.3398(3) 0.01762(12) 0.0242(6) Uani 1 1 d . . . . .
O80 O 0.3883(3) 0.3789(4) -0.06763(15) 0.0386(10) Uani 1 1 d . . . . .
N11 N 0.3151(3) 0.1604(4) 0.45507(16) 0.0173(9) Uani 1 1 d . . . . .
N21 N 0.1817(3) 0.2208(4) 0.33047(16) 0.0191(9) Uani 1 1 d . . . . .
N31 N 0.3213(3) 0.2784(4) 0.16850(16) 0.0177(9) Uani 1 1 d . . . . .
N41 N 0.1812(3) 0.3372(4) 0.04288(16) 0.0177(9) Uani 1 1 d . . . . .
C1 C -0.0745(5) 0.0946(5) 0.4198(3) 0.0350(13) Uani 1 1 d . . . . .
H1A H -0.0720 0.0227 0.4308 0.052 Uiso 1 1 calc R U . . .
H1B H -0.0433 0.1015 0.3868 0.052 Uiso 1 1 calc R U . . .
H1C H -0.1478 0.1177 0.4151 0.052 Uiso 1 1 calc R U . . .
C2 C -0.0137(3) 0.1591(3) 0.46116(18) 0.0288(9) Uani 1 1 d . . . . .
H2 H -0.0451 0.1502 0.4949 0.035 Uiso 1 1 calc R U . . .
C3 C -0.0127(4) 0.2715(4) 0.4480(2) 0.0367(11) Uani 1 1 d . . . . .
H3 H -0.0868 0.2961 0.4409 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0441(6) 0.3387(7) 0.4894(3) 0.059(2) Uani 1 1 d . . . . .
H4A H 0.0409 0.4101 0.4776 0.088 Uiso 1 1 calc R U . . .
H4B H 0.1177 0.3171 0.4956 0.088 Uiso 1 1 calc R U . . .
H4C H 0.0108 0.3325 0.5219 0.088 Uiso 1 1 calc R U . . .
C5 C 0.5797(5) 0.3823(5) 0.0839(2) 0.0335(13) Uani 1 1 d . . . . .
H5A H 0.6204 0.3786 0.1183 0.050 Uiso 1 1 calc R U . . .
H5B H 0.5188 0.4270 0.0859 0.050 Uiso 1 1 calc R U . . .
H5C H 0.6240 0.4100 0.0584 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5426(3) 0.2757(4) 0.06716(18) 0.0275(9) Uani 1 1 d . . . . .
H6 H 0.6054 0.2303 0.0666 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4784(3) 0.2696(3) 0.01448(17) 0.0265(8) Uani 1 1 d . . . . .
H7 H 0.5219 0.2936 -0.0133 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4367(4) 0.1639(5) 0.0012(2) 0.0304(11) Uani 1 1 d . . . . .
H8A H 0.3960 0.1652 -0.0333 0.046 Uiso 1 1 calc R U . . .
H8B H 0.3913 0.1419 0.0275 0.046 Uiso 1 1 calc R U . . .
H8C H 0.4955 0.1160 0.0005 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3166(4) 0.3400(4) 0.45656(19) 0.0188(11) Uani 1 1 d . . . . .
C12 C 0.3271(4) 0.2508(5) 0.4866(2) 0.0166(10) Uani 1 1 d . . . . .
C13 C 0.3457(4) 0.2547(5) 0.5406(2) 0.0200(11) Uani 1 1 d . . . . .
H13 H 0.3537 0.1934 0.5606 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3526(4) 0.3503(5) 0.5652(2) 0.0221(11) Uani 1 1 d . . . . .
C15 C 0.3419(4) 0.4382(5) 0.5341(2) 0.0224(11) Uani 1 1 d . . . . .
H15 H 0.3465 0.5029 0.5510 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3244(4) 0.4366(5) 0.4789(2) 0.0213(11) Uani 1 1 d . . . . .
C17 C 0.3159(5) 0.5342(5) 0.4459(2) 0.0245(12) Uani 1 1 d . . . . .
C18 C 0.3689(5) 0.3549(5) 0.6247(2) 0.0254(12) Uani 1 1 d . . . . .
C21 C 0.1431(4) 0.0467(5) 0.3357(2) 0.0193(10) Uani 1 1 d . . . . .
C22 C 0.1143(4) 0.1394(4) 0.31224(19) 0.0188(10) Uani 1 1 d . . . . .
C23 C 0.0286(4) 0.1486(5) 0.2743(2) 0.0228(11) Uani 1 1 d . . . . .
H23 H 0.0103 0.2129 0.2586 0.027 Uiso 1 1 calc R U . . .
C24 C -0.0296(4) 0.0608(5) 0.2599(2) 0.0239(11) Uani 1 1 d . . . . .
C25 C 0.0023(4) -0.0327(5) 0.2839(2) 0.0236(11) Uani 1 1 d . . . . .
H25 H -0.0373 -0.0923 0.2737 0.028 Uiso 1 1 calc R U . . .
C26 C 0.0879(4) -0.0435(5) 0.3215(2) 0.0223(11) Uani 1 1 d . . . . .
C27 C 0.1217(4) -0.1476(5) 0.3453(2) 0.0238(11) Uani 1 1 d . . . . .
C28 C -0.1296(4) 0.0700(5) 0.2223(2) 0.0278(12) Uani 1 1 d . . . . .
C30 C 0.1356(4) 0.0933(4) 0.5157(2) 0.0266(11) Uani 1 1 d . . . . .
C31 C 0.2362(4) 0.0369(5) 0.51287(18) 0.0198(10) Uani 1 1 d . . . . .
C32 C 0.3134(4) 0.0632(5) 0.47991(19) 0.0176(10) Uani 1 1 d . . . . .
C33 C 0.3946(4) -0.0056(5) 0.4740(2) 0.0220(11) Uani 1 1 d . . . . .
H33 H 0.4458 0.0108 0.4511 0.026 Uiso 1 1 calc R U . . .
C34 C 0.4020(5) -0.0980(5) 0.5011(2) 0.0256(12) Uani 1 1 d . . . . .
H34 H 0.4555 -0.1459 0.4954 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3309(5) -0.1194(5) 0.5364(2) 0.0278(12) Uani 1 1 d . . . . .
H35 H 0.3386 -0.1800 0.5569 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2484(4) -0.0534(5) 0.54226(19) 0.0249(11) Uani 1 1 d . . . . .
H36 H 0.1995 -0.0694 0.5665 0.030 Uiso 1 1 calc R U . . .
C40 C -0.0091(4) 0.3392(5) 0.3618(2) 0.0269(12) Uani 1 1 d . . . . .
C41 C 0.0646(5) 0.3731(5) 0.3237(2) 0.0251(12) Uani 1 1 d . . . . .
C42 C 0.1562(4) 0.3225(6) 0.31316(18) 0.0210(10) Uani 1 1 d . . . . .
C43 C 0.2261(5) 0.3707(5) 0.2838(2) 0.0283(13) Uani 1 1 d . . . . .
H43 H 0.2898 0.3373 0.2779 0.034 Uiso 1 1 calc R U . . .
C44 C 0.2045(6) 0.4681(5) 0.2626(2) 0.0331(14) Uani 1 1 d . . . . .
H44 H 0.2538 0.5014 0.2431 0.040 Uiso 1 1 calc R U . . .
C45 C 0.1111(6) 0.5151(6) 0.2703(2) 0.0370(15) Uani 1 1 d . . . . .
H45 H 0.0946 0.5799 0.2548 0.044 Uiso 1 1 calc R U . . .
C46 C 0.0413(5) 0.4689(6) 0.3003(2) 0.0338(14) Uani 1 1 d . . . . .
H46 H -0.0231 0.5020 0.3051 0.041 Uiso 1 1 calc R U . . .
C51 C 0.3630(4) 0.4510(5) 0.16140(19) 0.0195(10) Uani 1 1 d . . . . .
C52 C 0.3890(4) 0.3580(4) 0.18618(19) 0.0187(10) Uani 1 1 d . . . . .
C53 C 0.4725(4) 0.3510(5) 0.2248(2) 0.0224(11) Uani 1 1 d . . . . .
H53 H 0.4887 0.2874 0.2417 0.027 Uiso 1 1 calc R U . . .
C54 C 0.5326(4) 0.4373(5) 0.2388(2) 0.0241(11) Uani 1 1 d . . . . .
C55 C 0.5040(4) 0.5297(5) 0.2140(2) 0.0248(12) Uani 1 1 d . . . . .
H55 H 0.5447 0.5887 0.2239 0.030 Uiso 1 1 calc R U . . .
C56 C 0.4187(4) 0.5409(5) 0.1753(2) 0.0213(11) Uani 1 1 d . . . . .
C57 C 0.3854(4) 0.6453(5) 0.1513(2) 0.0235(11) Uani 1 1 d . . . . .
C58 C 0.6320(4) 0.4289(6) 0.2781(2) 0.0289(13) Uani 1 1 d . . . . .
C61 C 0.1797(4) 0.1590(4) 0.0419(2) 0.0199(11) Uani 1 1 d . . . . .
C62 C 0.1683(4) 0.2486(5) 0.0120(2) 0.0209(11) Uani 1 1 d . . . . .
C63 C 0.1470(4) 0.2425(5) -0.0417(2) 0.0209(11) Uani 1 1 d . . . . .
H63 H 0.1376 0.3032 -0.0620 0.025 Uiso 1 1 calc R U . . .
C64 C 0.1393(4) 0.1466(5) -0.0661(2) 0.0203(11) Uani 1 1 d . . . . .
C65 C 0.1508(4) 0.0589(5) -0.0348(2) 0.0219(11) Uani 1 1 d . . . . .
H65 H 0.1457 -0.0061 -0.0515 0.026 Uiso 1 1 calc R U . . .
C66 C 0.1694(4) 0.0616(5) 0.0192(2) 0.0200(11) Uani 1 1 d . . . . .
C67 C 0.1819(5) -0.0355(5) 0.0535(2) 0.0260(12) Uani 1 1 d . . . . .
C68 C 0.1214(4) 0.1401(5) -0.1263(2) 0.0260(12) Uani 1 1 d . . . . .
C70 C 0.5205(4) 0.1705(5) 0.14133(19) 0.0252(11) Uani 1 1 d . . . . .
C71 C 0.4424(4) 0.1282(5) 0.1752(2) 0.0219(11) Uani 1 1 d . . . . .
C72 C 0.3471(4) 0.1753(5) 0.18451(18) 0.0212(10) Uani 1 1 d . . . . .
C73 C 0.2760(5) 0.1248(5) 0.2122(2) 0.0264(12) Uani 1 1 d . . . . .
H73 H 0.2116 0.1570 0.2179 0.032 Uiso 1 1 calc R U . . .
C74 C 0.2979(6) 0.0275(5) 0.2317(2) 0.0341(14) Uani 1 1 d . . . . .
H74 H 0.2476 -0.0078 0.2497 0.041 Uiso 1 1 calc R U . . .
C75 C 0.3929(6) -0.0184(5) 0.2250(2) 0.0338(14) Uani 1 1 d . . . . .
H75 H 0.4094 -0.0836 0.2400 0.041 Uiso 1 1 calc R U . . .
C76 C 0.4639(5) 0.0307(5) 0.1965(2) 0.0287(13) Uani 1 1 d . . . . .
H76 H 0.5282 -0.0022 0.1913 0.034 Uiso 1 1 calc R U . . .
C80 C 0.3524(4) 0.3866(4) -0.0267(2) 0.0251(10) Uani 1 1 d . . . . .
C81 C 0.2617(4) 0.4554(5) -0.01771(18) 0.0205(10) Uani 1 1 d . . . . .
C82 C 0.1876(4) 0.4345(5) 0.01686(19) 0.0183(10) Uani 1 1 d . . . . .
C83 C 0.1127(4) 0.5068(5) 0.0261(2) 0.0221(11) Uani 1 1 d . . . . .
H83 H 0.0641 0.4931 0.0507 0.027 Uiso 1 1 calc R U . . .
C84 C 0.1085(4) 0.5995(5) -0.0006(2) 0.0251(12) Uani 1 1 d . . . . .
H84 H 0.0571 0.6491 0.0060 0.030 Uiso 1 1 calc R U . . .
C85 C 0.1788(5) 0.6199(5) -0.0369(2) 0.0252(12) Uani 1 1 d . . . . .
H85 H 0.1750 0.6827 -0.0556 0.030 Uiso 1 1 calc R U . . .
C86 C 0.2551(4) 0.5474(5) -0.0455(2) 0.0240(11) Uani 1 1 d . . . . .
H86 H 0.3030 0.5606 -0.0706 0.029 Uiso 1 1 calc R U . . .
C171 C 0.3355(6) 0.6300(5) 0.4794(3) 0.0346(14) Uani 1 1 d . . . . .
H17A H 0.3291 0.6908 0.4570 0.052 Uiso 1 1 calc R U . . .
H17B H 0.4063 0.6271 0.4979 0.052 Uiso 1 1 calc R U . . .
H17C H 0.2836 0.6335 0.5049 0.052 Uiso 1 1 calc R U . . .
C172 C 0.3954(5) 0.5333(5) 0.4055(2) 0.0297(13) Uani 1 1 d . . . . .
H17D H 0.3884 0.5964 0.3848 0.045 Uiso 1 1 calc R U . . .
H17E H 0.3822 0.4741 0.3824 0.045 Uiso 1 1 calc R U . . .
H17F H 0.4666 0.5290 0.4234 0.045 Uiso 1 1 calc R U . . .
C173 C 0.2036(5) 0.5410(6) 0.4182(2) 0.0325(13) Uani 1 1 d . . . . .
H17G H 0.1967 0.6032 0.3969 0.049 Uiso 1 1 calc R U . . .
H17H H 0.1532 0.5432 0.4444 0.049 Uiso 1 1 calc R U . . .
H17I H 0.1895 0.4809 0.3958 0.049 Uiso 1 1 calc R U . . .
C181 C 0.2707(5) 0.3127(8) 0.6474(2) 0.0404(14) Uani 1 1 d . . . . .
H18A H 0.2094 0.3538 0.6346 0.061 Uiso 1 1 calc R U . . .
H18B H 0.2810 0.3159 0.6856 0.061 Uiso 1 1 calc R U . . .
H18C H 0.2594 0.2413 0.6363 0.061 Uiso 1 1 calc R U . . .
C182 C 0.4634(6) 0.2909(6) 0.6449(2) 0.0430(18) Uani 1 1 d . . . . .
H18D H 0.4735 0.2947 0.6831 0.064 Uiso 1 1 calc R U . . .
H18E H 0.5262 0.3172 0.6305 0.064 Uiso 1 1 calc R U . . .
H18F H 0.4517 0.2195 0.6340 0.064 Uiso 1 1 calc R U . . .
C183 C 0.3881(6) 0.4650(6) 0.6452(2) 0.0375(15) Uani 1 1 d . . . . .
H18G H 0.3279 0.5082 0.6329 0.056 Uiso 1 1 calc R U . . .
H18H H 0.4518 0.4924 0.6323 0.056 Uiso 1 1 calc R U . . .
H18I H 0.3966 0.4644 0.6835 0.056 Uiso 1 1 calc R U . . .
C271 C 0.1291(7) -0.1425(6) 0.4043(3) 0.0489(19) Uani 1 1 d . . . . .
H27A H 0.0605 -0.1235 0.4153 0.073 Uiso 1 1 calc R U . . .
H27B H 0.1814 -0.0911 0.4170 0.073 Uiso 1 1 calc R U . . .
H27C H 0.1500 -0.2096 0.4190 0.073 Uiso 1 1 calc R U . . .
C272 C 0.0424(6) -0.2316(6) 0.3276(4) 0.056(2) Uani 1 1 d . . . . .
H27D H 0.0360 -0.2370 0.2894 0.084 Uiso 1 1 calc R U . . .
H27E H -0.0262 -0.2145 0.3391 0.084 Uiso 1 1 calc R U . . .
H27F H 0.0666 -0.2972 0.3430 0.084 Uiso 1 1 calc R U . . .
C273 C 0.2276(5) -0.1774(7) 0.3276(3) 0.0457(17) Uani 1 1 d . . . . .
H27G H 0.2218 -0.1805 0.2893 0.069 Uiso 1 1 calc R U . . .
H27H H 0.2486 -0.2447 0.3420 0.069 Uiso 1 1 calc R U . . .
H27I H 0.2804 -0.1263 0.3400 0.069 Uiso 1 1 calc R U . . .
C281 C -0.2197(6) 0.0921(12) 0.2548(3) 0.089(5) Uani 1 1 d . . . . .
H28A H -0.2044 0.1545 0.2754 0.133 Uiso 1 1 calc R U . . .
H28B H -0.2282 0.0344 0.2784 0.133 Uiso 1 1 calc R U . . .
H28C H -0.2847 0.1016 0.2316 0.133 Uiso 1 1 calc R U . . .
C282 C -0.1529(9) -0.0258(9) 0.1913(5) 0.106(5) Uani 1 1 d . . . . .
H28D H -0.0949 -0.0402 0.1702 0.159 Uiso 1 1 calc R U . . .
H28E H -0.2181 -0.0169 0.1682 0.159 Uiso 1 1 calc R U . . .
H28F H -0.1609 -0.0832 0.2151 0.159 Uiso 1 1 calc R U . . .
C283 C -0.1236(6) 0.1565(9) 0.1834(3) 0.063(3) Uani 1 1 d . . . . .
H28G H -0.1100 0.2212 0.2022 0.095 Uiso 1 1 calc R U . . .
H28H H -0.1904 0.1613 0.1611 0.095 Uiso 1 1 calc R U . . .
H28I H -0.0666 0.1430 0.1616 0.095 Uiso 1 1 calc R U . . .
C571 C 0.3804(5) 0.6400(6) 0.0916(2) 0.0372(14) Uani 1 1 d . . . . .
H57A H 0.4500 0.6228 0.0814 0.056 Uiso 1 1 calc R U . . .
H57B H 0.3582 0.7066 0.0766 0.056 Uiso 1 1 calc R U . . .
H57C H 0.3299 0.5873 0.0785 0.056 Uiso 1 1 calc R U . . .
C572 C 0.4637(6) 0.7298(6) 0.1701(3) 0.0421(16) Uani 1 1 d . . . . .
H57D H 0.4685 0.7347 0.2083 0.063 Uiso 1 1 calc R U . . .
H57E H 0.4397 0.7954 0.1547 0.063 Uiso 1 1 calc R U . . .
H57F H 0.5330 0.7132 0.1593 0.063 Uiso 1 1 calc R U . . .
C573 C 0.2768(4) 0.6723(6) 0.1671(2) 0.0357(13) Uani 1 1 d . . . . .
H57G H 0.2798 0.6758 0.2052 0.054 Uiso 1 1 calc R U . . .
H57H H 0.2262 0.6197 0.1539 0.054 Uiso 1 1 calc R U . . .
H57I H 0.2548 0.7389 0.1521 0.054 Uiso 1 1 calc R U . . .
C581 C 0.7244(6) 0.4177(11) 0.2469(3) 0.081(4) Uani 1 1 d . . . . .
H58A H 0.7272 0.4766 0.2234 0.122 Uiso 1 1 calc R U . . .
H58B H 0.7168 0.3546 0.2262 0.122 Uiso 1 1 calc R U . . .
H58C H 0.7892 0.4146 0.2706 0.122 Uiso 1 1 calc R U . . .
C582 C 0.6275(6) 0.3386(8) 0.3145(3) 0.053(2) Uani 1 1 d . . . . .
H58D H 0.5682 0.3470 0.3354 0.079 Uiso 1 1 calc R U . . .
H58E H 0.6930 0.3349 0.3378 0.079 Uiso 1 1 calc R U . . .
H58F H 0.6186 0.2754 0.2940 0.079 Uiso 1 1 calc R U . . .
C583 C 0.6455(10) 0.5260(9) 0.3125(4) 0.086(4) Uani 1 1 d . . . . .
H58G H 0.5847 0.5334 0.3325 0.129 Uiso 1 1 calc R U . . .
H58H H 0.6508 0.5862 0.2902 0.129 Uiso 1 1 calc R U . . .
H58I H 0.7096 0.5198 0.3367 0.129 Uiso 1 1 calc R U . . .
C671 C 0.1042(5) -0.0320(5) 0.0956(2) 0.0332(14) Uani 1 1 d . . . . .
H67A H 0.0322 -0.0275 0.0787 0.050 Uiso 1 1 calc R U . . .
H67B H 0.1193 0.0280 0.1181 0.050 Uiso 1 1 calc R U . . .
H67C H 0.1118 -0.0944 0.1169 0.050 Uiso 1 1 calc R U . . .
C672 C 0.1590(6) -0.1341(5) 0.0210(3) 0.0338(14) Uani 1 1 d . . . . .
H67D H 0.2072 -0.1383 -0.0062 0.051 Uiso 1 1 calc R U . . .
H67E H 0.0864 -0.1326 0.0047 0.051 Uiso 1 1 calc R U . . .
H67F H 0.1690 -0.1940 0.0440 0.051 Uiso 1 1 calc R U . . .
C673 C 0.2953(5) -0.0423(5) 0.0798(2) 0.0304(12) Uani 1 1 d . . . . .
H67G H 0.3443 -0.0443 0.0530 0.046 Uiso 1 1 calc R U . . .
H67H H 0.3033 -0.1047 0.1010 0.046 Uiso 1 1 calc R U . . .
H67I H 0.3104 0.0176 0.1023 0.046 Uiso 1 1 calc R U . . .
C681 C 0.0269(5) 0.2062(6) -0.1465(2) 0.0380(15) Uani 1 1 d . . . . .
H68A H 0.0384 0.2768 -0.1342 0.057 Uiso 1 1 calc R U . . .
H68B H -0.0368 0.1789 -0.1335 0.057 Uiso 1 1 calc R U . . .
H68C H 0.0187 0.2053 -0.1848 0.057 Uiso 1 1 calc R U . . .
C682 C 0.1022(5) 0.0308(6) -0.1459(2) 0.0361(15) Uani 1 1 d . . . . .
H68D H 0.1621 -0.0123 -0.1332 0.054 Uiso 1 1 calc R U . . .
H68E H 0.0938 0.0304 -0.1842 0.054 Uiso 1 1 calc R U . . .
H68F H 0.0382 0.0040 -0.1328 0.054 Uiso 1 1 calc R U . . .
C683 C 0.2210(5) 0.1815(8) -0.1483(2) 0.0401(15) Uani 1 1 d . . . . .
H68G H 0.2344 0.2518 -0.1361 0.060 Uiso 1 1 calc R U . . .
H68H H 0.2106 0.1808 -0.1866 0.060 Uiso 1 1 calc R U . . .
H68I H 0.2812 0.1382 -0.1363 0.060 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 N21 112.60(17) . . ?
O1 Os1 O11 106.38(19) . . ?
N21 Os1 O11 86.17(17) . . ?
O1 Os1 N11 112.25(17) . . ?
N21 Os1 N11 135.15(16) . . ?
O11 Os1 N11 81.06(17) . . ?
O1 Os1 O21 105.9(2) . . ?
N21 Os1 O21 80.70(18) . . ?
O11 Os1 O21 147.75(14) . . ?
N11 Os1 O21 87.72(17) . . ?
O2 Os2 N31 110.97(17) . . ?
O2 Os2 N41 110.90(17) . . ?
N31 Os2 N41 138.11(16) . . ?
O2 Os2 O31 106.82(18) . . ?
N31 Os2 O31 80.76(17) . . ?
N41 Os2 O31 88.58(17) . . ?
O2 Os2 O41 106.65(18) . . ?
N31 Os2 O41 86.48(17) . . ?
N41 Os2 O41 80.51(17) . . ?
O31 Os2 O41 146.51(13) . . ?
C11 O11 Os1 116.4(4) . . ?
C21 O21 Os1 116.0(4) . . ?
C51 O31 Os2 115.5(4) . . ?
C61 O41 Os2 115.7(4) . . ?
C30 O3 C2 118.3(3) . . ?
C40 O4 C3 117.1(4) . . ?
C70 O7 C6 117.6(4) . . ?
C80 O8 C7 116.7(3) . . ?
C32 N11 C12 119.2(4) . . ?
C32 N11 Os1 125.6(4) . . ?
C12 N11 Os1 115.2(3) . . ?
C22 N21 C42 118.8(4) . . ?
C22 N21 Os1 115.8(4) . . ?
C42 N21 Os1 125.2(4) . . ?
C52 N31 C72 119.1(4) . . ?
C52 N31 Os2 115.9(4) . . ?
C72 N31 Os2 124.7(4) . . ?
C62 N41 C82 118.2(4) . . ?
C62 N41 Os2 116.2(4) . . ?
C82 N41 Os2 125.2(4) . . ?
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 . . ?
O3 C2 C3 109.1(4) . . ?
O3 C2 C1 107.5(4) . . ?
C3 C2 C1 113.7(5) . . ?
O3 C2 H2 108.8 . . ?
C3 C2 H2 108.8 . . ?
C1 C2 H2 108.8 . . ?
O4 C3 C2 108.4(4) . . ?
O4 C3 C4 106.6(4) . . ?
C2 C3 C4 115.1(5) . . ?
O4 C3 H3 108.9 . . ?
C2 C3 H3 108.9 . . ?
C4 C3 H3 108.9 . . ?
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 . . ?
O7 C6 C7 106.5(4) . . ?
O7 C6 C5 109.1(4) . . ?
C7 C6 C5 115.3(4) . . ?
O7 C6 H6 108.6 . . ?
C7 C6 H6 108.6 . . ?
C5 C6 H6 108.6 . . ?
O8 C7 C8 109.1(3) . . ?
O8 C7 C6 105.6(3) . . ?
C8 C7 C6 113.5(4) . . ?
O8 C7 H7 109.5 . . ?
C8 C7 H7 109.5 . . ?
C6 C7 H7 109.5 . . ?
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 123.1(5) . . ?
O11 C11 C12 114.7(5) . . ?
C16 C11 C12 122.2(5) . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 N11 126.5(6) . . ?
C11 C12 N11 112.1(4) . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 118.4(5) . . ?
C15 C14 C18 122.5(5) . . ?
C13 C14 C18 119.1(5) . . ?
C14 C15 C16 124.0(6) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C11 C16 C15 115.2(5) . . ?
C11 C16 C17 122.1(5) . . ?
C15 C16 C17 122.7(5) . . ?
C171 C17 C172 107.9(5) . . ?
C171 C17 C16 111.8(5) . . ?
C172 C17 C16 110.9(5) . . ?
C171 C17 C173 107.8(5) . . ?
C172 C17 C173 110.0(5) . . ?
C16 C17 C173 108.3(5) . . ?
C182 C18 C14 110.0(5) . . ?
C182 C18 C181 109.0(6) . . ?
C14 C18 C181 109.4(5) . . ?
C182 C18 C183 107.7(5) . . ?
C14 C18 C183 112.4(5) . . ?
C181 C18 C183 108.2(5) . . ?
O21 C21 C22 114.4(5) . . ?
O21 C21 C26 124.5(5) . . ?
C22 C21 C26 121.1(5) . . ?
C21 C22 C23 122.2(5) . . ?
C21 C22 N21 112.7(5) . . ?
C23 C22 N21 125.1(5) . . ?
C24 C23 C22 118.3(5) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 118.2(5) . . ?
C23 C24 C28 119.5(6) . . ?
C25 C24 C28 122.1(6) . . ?
C26 C25 C24 124.3(6) . . ?
C26 C25 H25 117.8 . . ?
C24 C25 H25 117.8 . . ?
C25 C26 C21 115.8(5) . . ?
C25 C26 C27 122.4(5) . . ?
C21 C26 C27 121.8(5) . . ?
C271 C27 C273 110.2(6) . . ?
C271 C27 C272 107.5(6) . . ?
C273 C27 C272 108.1(6) . . ?
C271 C27 C26 110.3(5) . . ?
C273 C27 C26 109.3(5) . . ?
C272 C27 C26 111.4(5) . . ?
C282 C28 C283 107.0(7) . . ?
C282 C28 C281 109.3(9) . . ?
C283 C28 C281 108.3(7) . . ?
C282 C28 C24 112.3(6) . . ?
C283 C28 C24 112.4(5) . . ?
C281 C28 C24 107.5(5) . . ?
O30 C30 O3 124.5(5) . . ?
O30 C30 C31 124.7(5) . . ?
O3 C30 C31 110.5(4) . . ?
C36 C31 C32 118.9(5) . . ?
C36 C31 C30 116.0(4) . . ?
C32 C31 C30 124.8(5) . . ?
C33 C32 C31 119.0(5) . . ?
C33 C32 N11 118.7(4) . . ?
C31 C32 N11 122.2(5) . . ?
C34 C33 C32 121.2(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 119.3(6) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
O40 C40 O4 124.2(5) . . ?
O40 C40 C41 124.4(6) . . ?
O4 C40 C41 111.3(4) . . ?
C42 C41 C46 118.9(6) . . ?
C42 C41 C40 125.8(6) . . ?
C46 C41 C40 115.1(5) . . ?
C43 C42 C41 119.7(6) . . ?
C43 C42 N21 117.0(5) . . ?
C41 C42 N21 123.3(5) . . ?
C42 C43 C44 120.9(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.3(6) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.6(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.5(6) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
O31 C51 C52 114.5(5) . . ?
O31 C51 C56 124.0(5) . . ?
C52 C51 C56 121.5(5) . . ?
C53 C52 C51 121.0(5) . . ?
C53 C52 N31 126.2(5) . . ?
C51 C52 N31 112.8(5) . . ?
C52 C53 C54 119.9(5) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C55 118.1(5) . . ?
C53 C54 C58 120.5(6) . . ?
C55 C54 C58 121.3(6) . . ?
C54 C55 C56 124.1(6) . . ?
C54 C55 H55 118.0 . . ?
C56 C55 H55 118.0 . . ?
C51 C56 C55 115.5(5) . . ?
C51 C56 C57 121.9(5) . . ?
C55 C56 C57 122.6(5) . . ?
C573 C57 C571 109.3(5) . . ?
C573 C57 C572 109.4(5) . . ?
C571 C57 C572 107.8(5) . . ?
C573 C57 C56 108.7(5) . . ?
C571 C57 C56 110.1(5) . . ?
C572 C57 C56 111.5(5) . . ?
C581 C58 C582 109.7(7) . . ?
C581 C58 C583 109.8(9) . . ?
C582 C58 C583 107.1(6) . . ?
C581 C58 C54 107.3(5) . . ?
C582 C58 C54 112.4(5) . . ?
C583 C58 C54 110.6(6) . . ?
O41 C61 C66 123.1(5) . . ?
O41 C61 C62 114.8(5) . . ?
C66 C61 C62 122.0(5) . . ?
C63 C62 C61 119.9(6) . . ?
C63 C62 N41 127.8(6) . . ?
C61 C62 N41 112.2(5) . . ?
C62 C63 C64 119.8(6) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 118.5(5) . . ?
C65 C64 C68 121.9(5) . . ?
C63 C64 C68 119.6(5) . . ?
C66 C65 C64 123.6(6) . . ?
C66 C65 H65 118.2 . . ?
C64 C65 H65 118.2 . . ?
C65 C66 C61 116.1(5) . . ?
C65 C66 C67 123.3(5) . . ?
C61 C66 C67 120.6(5) . . ?
C673 C67 C66 109.7(5) . . ?
C673 C67 C671 109.8(5) . . ?
C66 C67 C671 109.9(5) . . ?
C673 C67 C672 107.9(5) . . ?
C66 C67 C672 111.9(5) . . ?
C671 C67 C672 107.7(5) . . ?
C682 C68 C681 108.7(5) . . ?
C682 C68 C683 108.5(5) . . ?
C681 C68 C683 109.3(6) . . ?
C682 C68 C64 112.6(5) . . ?
C681 C68 C64 109.9(5) . . ?
C683 C68 C64 107.8(4) . . ?
O70 C70 O7 123.9(5) . . ?
O70 C70 C71 123.6(5) . . ?
O7 C70 C71 112.4(4) . . ?
C76 C71 C72 117.9(5) . . ?
C76 C71 C70 116.6(5) . . ?
C72 C71 C70 125.4(5) . . ?
C73 C72 C71 120.5(6) . . ?
C73 C72 N31 116.9(5) . . ?
C71 C72 N31 122.5(5) . . ?
C72 C73 C74 120.4(6) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C75 C74 C73 120.0(6) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 120.0(6) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C71 121.0(6) . . ?
C75 C76 H76 119.5 . . ?
C71 C76 H76 119.5 . . ?
O80 C80 O8 125.1(5) . . ?
O80 C80 C81 123.9(5) . . ?
O8 C80 C81 110.9(4) . . ?
C82 C81 C86 119.1(5) . . ?
C82 C81 C80 124.5(5) . . ?
C86 C81 C80 116.3(4) . . ?
C83 C82 C81 120.3(5) . . ?
C83 C82 N41 116.6(4) . . ?
C81 C82 N41 123.0(5) . . ?
C82 C83 C84 120.2(5) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C85 C84 C83 120.3(5) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C84 C85 C86 119.3(6) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C85 C86 C81 120.6(5) . . ?
C85 C86 H86 119.7 . . ?
C81 C86 H86 119.7 . . ?
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 . . ?
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 . . ?
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 1.705(3) . ?
Os1 N21 1.920(4) . ?
Os1 O11 1.927(5) . ?
Os1 N11 1.933(4) . ?
Os1 O21 1.941(4) . ?
Os2 O2 1.704(3) . ?
Os2 N31 1.933(4) . ?
Os2 N41 1.936(4) . ?
Os2 O31 1.940(4) . ?
Os2 O41 1.945(4) . ?
O11 C11 1.370(6) . ?
O21 C21 1.371(6) . ?
O31 C51 1.375(6) . ?
O41 C61 1.370(6) . ?
O3 C30 1.347(6) . ?
O3 C2 1.459(5) . ?
O30 C30 1.206(6) . ?
O4 C40 1.333(7) . ?
O4 C3 1.469(6) . ?
O40 C40 1.195(7) . ?
O7 C70 1.340(7) . ?
O7 C6 1.454(5) . ?
O70 C70 1.194(7) . ?
O8 C80 1.337(6) . ?
O8 C7 1.467(5) . ?
O80 C80 1.197(6) . ?
N11 C32 1.422(7) . ?
N11 C12 1.430(7) . ?
N21 C22 1.417(7) . ?
N21 C42 1.428(8) . ?
N31 C52 1.399(7) . ?
N31 C72 1.436(8) . ?
N41 C62 1.403(7) . ?
N41 C82 1.442(7) . ?
C1 C2 1.509(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.506(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.507(10) . ?
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 1.513(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.507(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C16 1.385(8) . ?
C11 C12 1.396(8) . ?
C12 C13 1.387(8) . ?
C13 C14 1.398(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(9) . ?
C14 C18 1.525(7) . ?
C15 C16 1.415(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.529(8) . ?
C17 C171 1.525(9) . ?
C17 C172 1.526(7) . ?
C17 C173 1.539(8) . ?
C18 C182 1.517(9) . ?
C18 C181 1.540(8) . ?
C18 C183 1.542(9) . ?
C21 C22 1.386(8) . ?
C21 C26 1.401(8) . ?
C22 C23 1.397(8) . ?
C23 C24 1.396(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.409(9) . ?
C24 C28 1.528(8) . ?
C25 C26 1.393(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.534(8) . ?
C27 C271 1.514(8) . ?
C27 C273 1.524(7) . ?
C27 C272 1.532(9) . ?
C28 C282 1.498(12) . ?
C28 C283 1.516(10) . ?
C28 C281 1.520(8) . ?
C30 C31 1.491(7) . ?
C31 C36 1.401(8) . ?
C31 C32 1.408(7) . ?
C32 C33 1.395(8) . ?
C33 C34 1.391(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C40 C41 1.496(8) . ?
C41 C42 1.396(8) . ?
C41 C46 1.408(9) . ?
C42 C43 1.381(8) . ?
C43 C44 1.401(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.396(8) . ?
C51 C56 1.400(8) . ?
C52 C53 1.384(8) . ?
C53 C54 1.391(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(9) . ?
C54 C58 1.546(7) . ?
C55 C56 1.409(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.537(8) . ?
C57 C573 1.528(7) . ?
C57 C571 1.534(7) . ?
C57 C572 1.535(9) . ?
C58 C581 1.503(9) . ?
C58 C582 1.511(10) . ?
C58 C583 1.546(11) . ?
C61 C66 1.400(8) . ?
C61 C62 1.401(8) . ?
C62 C63 1.382(8) . ?
C63 C64 1.400(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(8) . ?
C64 C68 1.546(7) . ?
C65 C66 1.386(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.542(8) . ?
C67 C673 1.539(8) . ?
C67 C671 1.546(8) . ?
C67 C672 1.546(9) . ?
C68 C682 1.526(9) . ?
C68 C681 1.532(9) . ?
C68 C683 1.544(7) . ?
C70 C71 1.497(7) . ?
C71 C76 1.403(9) . ?
C71 C72 1.408(7) . ?
C72 C73 1.380(8) . ?
C73 C74 1.384(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.381(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C80 C81 1.504(7) . ?
C81 C82 1.392(7) . ?
C81 C86 1.396(8) . ?
C82 C83 1.383(8) . ?
C83 C84 1.390(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(9) . ?
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 . ?
