#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:09:02 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305375 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720358.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_7720358
loop_
_publ_author_name
'Parche, Joshua'
'Sievers, Robin'
'Streit, Tim-Niclas'
'Malischewski, Moritz'
_publ_section_title
;
 Accessing osmium(VI) nitrido complexes with N-heterocyclic carbene
 ligands.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5161
_journal_page_last               5167
_journal_paper_doi               10.1039/d6dt00234j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C42 H44 Cl7 N5 Os, 3(C H2 Cl2)'
_chemical_formula_sum            'C45 H50 Cl13 N5 Os'
_chemical_formula_weight         1311.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2026-01-27 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.471(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5753(14)
_cell_length_b                   12.4895(8)
_cell_length_c                   22.0707(17)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.483
_cell_measurement_theta_min      2.353
_cell_volume                     5278.0(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.460
_diffrn_reflns_theta_min         2.127
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.112
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0903 after correction.
The Ratio of minimum to maximum transmission is 0.6691.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method -
_exptl_crystal_size_max          0.996
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.408
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0453
_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)+(0.0667P)²+7.6075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8989
_reflns_number_total             10927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00234j2.cif
_cod_data_source_block           p21n_twin_a
_cod_depositor_comments
'Adding full bibliography for 7720358--7720361.cif.'
_cod_database_code               7720358
_shelx_shelxl_version_number     2017/1
_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_max   0.363
_shelx_estimated_absorpt_t_min   0.148
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5542(15)
 0.4458(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C01H(H4,H), C01R(H5,Hi), C01S(H3,Hj)
3.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C016(H016), C017(H017), C018(H018), C01D(H01j), C01F(H01n),
 C01G(H01o), C01M(H01z)
3.c Idealised Me refined as rotating group:
 C00Y(H00a,H00b,H00c), C011(H01a,H01b,H01c), C015(H01d,H01e,H01f), C01A(H01g,
 H01h,H01i), C01E(H01k,H01l,H01m), C01I(H01p,H01q,H01r), C01J(H01s,H01t,H01u),
 C01K(H01v,H01w,H01x), C01L(H01y,Ha,Hb), C01N(H01,Hc,Hd), C01O(H1,He,Hf),
 C01Q(H2,Hg,Hh)
;
_olex2_exptl_crystal_mounting_method -
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Os01 Os 0.44485(2) 0.37378(2) 0.69137(2) 0.01415(9) Uani 1 1 d . . . . .
Cl02 Cl 0.42769(6) 0.47767(11) 0.59255(6) 0.0198(3) Uani 1 1 d . . . . .
Cl03 Cl 0.18195(6) 0.23720(13) 0.70867(6) 0.0252(3) Uani 1 1 d . . . . .
Cl04 Cl 0.43294(6) 0.22245(12) 0.62374(6) 0.0220(3) Uani 1 1 d . . . . .
Cl05 Cl 0.13525(6) 0.37600(12) 0.56254(6) 0.0245(3) Uani 1 1 d . . . . .
Cl06 Cl 0.45082(7) 0.54574(12) 0.74041(6) 0.0240(3) Uani 1 1 d . . . . .
Cl07 Cl 0.74049(6) 0.47890(13) 0.73057(7) 0.0282(3) Uani 1 1 d . . . . .
Cl08 Cl 0.73671(7) 0.23916(13) 0.80655(7) 0.0289(3) Uani 1 1 d . . . . .
Cl09 Cl 0.44468(10) 0.60955(17) 0.95152(10) 0.0542(5) Uani 1 1 d . . . . .
Cl0A Cl 0.39870(9) 0.79511(16) 0.52777(10) 0.0504(5) Uani 1 1 d . . . . .
Cl0B Cl 0.24463(10) 0.50374(17) 1.06974(10) 0.0536(5) Uani 1 1 d . . . . .
Cl0C Cl 0.27973(11) 0.5491(2) 0.95584(9) 0.0644(6) Uani 1 1 d . . . . .
Cl0D Cl 0.57503(11) 0.6126(2) 0.92820(10) 0.0618(6) Uani 1 1 d . . . . .
Cl0E Cl 0.40334(16) 0.8453(2) 0.65772(12) 0.0781(8) Uani 1 1 d . . . . .
N00F N 0.3055(2) 0.3044(4) 0.70385(19) 0.0154(9) Uani 1 1 d . . . . .
N00G N 0.6021(2) 0.4468(4) 0.7044(2) 0.0167(10) Uani 1 1 d . . . . .
N00H N 0.2768(2) 0.3932(4) 0.6140(2) 0.0147(9) Uani 1 1 d . . . . .
N00I N 0.6001(2) 0.2949(4) 0.7514(2) 0.0158(10) Uani 1 1 d . . . . .
C00J C 0.2700(2) 0.4692(5) 0.5619(2) 0.0173(11) Uani 1 1 d . . . . .
C00K C 0.3333(3) 0.3626(4) 0.6671(2) 0.0147(11) Uani 1 1 d . . . . .
C00L C 0.5899(2) 0.5446(4) 0.6669(2) 0.0153(11) Uani 1 1 d . . . . .
C00M C 0.5820(3) 0.1971(5) 0.7763(3) 0.0203(12) Uani 1 1 d . . . . .
N00N N 0.4593(2) 0.3102(4) 0.7602(2) 0.0201(10) Uani 1 1 d . . . . .
C00O C 0.5836(2) 0.5359(5) 0.6015(2) 0.0184(12) Uani 1 1 d . . . . .
C00P C 0.3483(3) 0.3322(5) 0.8206(2) 0.0189(12) Uani 1 1 d . . . . .
C00Q C 0.5973(3) 0.6417(5) 0.6987(3) 0.0187(12) Uani 1 1 d . . . . .
C00R C 0.2610(2) 0.5763(5) 0.5735(3) 0.0170(11) Uani 1 1 d . . . . .
C00S C 0.2335(3) 0.2996(4) 0.6750(2) 0.0165(11) Uani 1 1 d . . . . .
C00T C 0.2636(3) 0.4293(5) 0.5010(3) 0.0199(12) Uani 1 1 d . . . . .
C00U C 0.5573(3) 0.3747(4) 0.7143(2) 0.0154(11) Uani 1 1 d . . . . .
C00V C 0.3410(2) 0.2630(5) 0.7695(2) 0.0173(11) Uani 1 1 d . . . . .
C00W C 0.6694(3) 0.3186(5) 0.7631(3) 0.0205(12) Uani 1 1 d . . . . .
C00X C 0.2491(3) 0.5040(5) 0.4511(2) 0.0202(12) Uani 1 1 d . . . . .
H00X H 0.244918 0.479689 0.409064 0.024 Uiso 1 1 calc R U . . .
C00Y C 0.5822(3) 0.4285(5) 0.5706(3) 0.0224(13) Uani 1 1 d . . . . .
H00A H 0.627495 0.393103 0.591491 0.034 Uiso 1 1 calc R U . . .
H00B H 0.572950 0.437817 0.524112 0.034 Uiso 1 1 calc R U . . .
H00C H 0.545393 0.384315 0.576105 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.5808(3) 0.1982(5) 0.8392(3) 0.0225(13) Uani 1 1 d . . . . .
C010 C 0.3629(3) 0.1574(5) 0.7778(3) 0.0189(12) Uani 1 1 d . . . . .
C011 C 0.3205(3) 0.4446(5) 0.8089(3) 0.0238(13) Uani 1 1 d . . . . .
H01A H 0.345968 0.485407 0.786800 0.036 Uiso 1 1 calc R U . . .
H01B H 0.326752 0.478613 0.850705 0.036 Uiso 1 1 calc R U . . .
H01C H 0.270742 0.443002 0.781689 0.036 Uiso 1 1 calc R U . . .
C012 C 0.6707(3) 0.4111(5) 0.7340(3) 0.0209(12) Uani 1 1 d . . . . .
C013 C 0.2158(3) 0.3540(4) 0.6194(3) 0.0161(11) Uani 1 1 d . . . . .
C014 C 0.4074(3) 0.1888(5) 0.8948(3) 0.0224(13) Uani 1 1 d . . . . .
C015 C 0.3544(3) 0.0823(5) 0.7217(3) 0.0246(12) Uani 1 1 d . . . . .
H01D H 0.307532 0.090698 0.688557 0.037 Uiso 1 1 calc R U . . .
H01E H 0.360736 0.008297 0.737580 0.037 Uiso 1 1 calc R U . . .
H01F H 0.389407 0.099241 0.702749 0.037 Uiso 1 1 calc R U . . .
C016 C 0.3827(3) 0.2934(5) 0.8833(3) 0.0215(12) Uani 1 1 d . . . . .
H016 H 0.389456 0.339616 0.919306 0.026 Uiso 1 1 calc R U . . .
C017 C 0.5803(3) 0.6303(5) 0.5679(3) 0.0222(13) Uani 1 1 d . . . . .
H017 H 0.574955 0.626900 0.523373 0.027 Uiso 1 1 calc R U . . .
C018 C 0.5936(3) 0.7340(5) 0.6626(3) 0.0212(12) Uani 1 1 d . . . . .
H018 H 0.597215 0.801723 0.683238 0.025 Uiso 1 1 calc R U . . .
C019 C 0.5755(3) 0.1041(5) 0.7402(3) 0.0243(13) Uani 1 1 d . . . . .
C01A C 0.2682(3) 0.6157(5) 0.6405(3) 0.0241(13) Uani 1 1 d . . . . .
H01G H 0.240755 0.569817 0.658189 0.036 Uiso 1 1 calc R U . . .
H01H H 0.251068 0.689504 0.637412 0.036 Uiso 1 1 calc R U . . .
H01I H 0.317436 0.613380 0.669378 0.036 Uiso 1 1 calc R U . . .
C01B C 0.2406(3) 0.6117(5) 0.4597(3) 0.0235(13) Uani 1 1 d . . . . .
C01C C 0.5845(3) 0.7301(5) 0.5969(3) 0.0210(12) Uani 1 1 d . . . . .
C01D C 0.3960(3) 0.1213(5) 0.8414(3) 0.0206(12) Uani 1 1 d . . . . .
H01J H 0.411256 0.048944 0.848717 0.025 Uiso 1 1 calc R U . . .
C01E C 0.6147(3) 0.6493(5) 0.7711(3) 0.0265(13) Uani 1 1 d . . . . .
H01K H 0.589885 0.592910 0.784745 0.040 Uiso 1 1 calc R U . . .
H01L H 0.600385 0.719477 0.781627 0.040 Uiso 1 1 calc R U . . .
H01M H 0.665143 0.640362 0.793881 0.040 Uiso 1 1 calc R U . . .
C01F C 0.2463(3) 0.6465(5) 0.5218(3) 0.0220(13) Uani 1 1 d . . . . .
H01N H 0.239894 0.720284 0.528553 0.026 Uiso 1 1 calc R U . . .
C01G C 0.5673(3) 0.1006(6) 0.8632(3) 0.0297(15) Uani 1 1 d . . . . .
H01O H 0.565976 0.098720 0.905788 0.036 Uiso 1 1 calc R U . . .
C01H C 0.4130(3) 0.7446(5) 0.6061(3) 0.0390(17) Uani 1 1 d . . . . .
H4 H 0.379353 0.686235 0.602917 0.047 Uiso 1 1 calc R U . . .
H H 0.460709 0.714362 0.624942 0.047 Uiso 1 1 calc R U . . .
C01I C 0.5865(3) 0.1019(5) 0.6759(3) 0.0279(13) Uani 1 1 d . . . . .
H01P H 0.569262 0.168858 0.652313 0.042 Uiso 1 1 calc R U . . .
H01Q H 0.560846 0.041376 0.649721 0.042 Uiso 1 1 calc R U . . .
H01R H 0.636371 0.094111 0.684089 0.042 Uiso 1 1 calc R U . . .
C01J C 0.5829(3) 0.8320(5) 0.5595(3) 0.0326(14) Uani 1 1 d . . . . .
H01S H 0.629105 0.865664 0.576085 0.049 Uiso 1 1 calc R U . . .
H01T H 0.548362 0.881216 0.565068 0.049 Uiso 1 1 calc R U . . .
H01U H 0.570098 0.815288 0.513237 0.049 Uiso 1 1 calc R U . . .
C01K C 0.2724(3) 0.3129(5) 0.4907(3) 0.0230(12) Uani 1 1 d . . . . .
H01V H 0.319184 0.289941 0.519088 0.035 Uiso 1 1 calc R U . . .
H01W H 0.266457 0.300477 0.445153 0.035 Uiso 1 1 calc R U . . .
H01X H 0.237255 0.271838 0.501167 0.035 Uiso 1 1 calc R U . . .
C01L C 0.4428(3) 0.1478(5) 0.9630(3) 0.0309(15) Uani 1 1 d . . . . .
H01Y H 0.476071 0.201434 0.989087 0.046 Uiso 1 1 calc R U . . .
HA H 0.467631 0.081279 0.962108 0.046 Uiso 1 1 calc R U . . .
HB H 0.407643 0.133989 0.982374 0.046 Uiso 1 1 calc R U . . .
C01M C 0.5609(3) 0.0099(5) 0.7666(3) 0.0319(15) Uani 1 1 d . . . . .
H01Z H 0.554219 -0.054390 0.742047 0.038 Uiso 1 1 calc R U . . .
C01N C 0.2255(3) 0.6908(5) 0.4049(3) 0.0303(14) Uani 1 1 d . . . . .
H01 H 0.269602 0.718127 0.403459 0.045 Uiso 1 1 calc R U . . .
HC H 0.198128 0.750449 0.411905 0.045 Uiso 1 1 calc R U . . .
HD H 0.199015 0.655478 0.363538 0.045 Uiso 1 1 calc R U . . .
C01O C 0.5937(3) 0.2975(5) 0.8794(3) 0.0295(14) Uani 1 1 d . . . . .
H1 H 0.642644 0.318927 0.891752 0.044 Uiso 1 1 calc R U . . .
HE H 0.583503 0.283737 0.918780 0.044 Uiso 1 1 calc R U . . .
HF H 0.563349 0.354947 0.854213 0.044 Uiso 1 1 calc R U . . .
C01P C 0.5558(3) 0.0066(5) 0.8278(3) 0.0306(14) Uani 1 1 d . . . . .
C01Q C 0.5390(4) -0.0967(6) 0.8549(4) 0.0478(19) Uani 1 1 d . . . . .
H2 H 0.582425 -0.129925 0.883796 0.072 Uiso 1 1 calc R U . . .
HG H 0.514887 -0.145634 0.818970 0.072 Uiso 1 1 calc R U . . .
HH H 0.508869 -0.081333 0.879418 0.072 Uiso 1 1 calc R U . . .
C01R C 0.2119(4) 0.5274(6) 0.9855(4) 0.0465(18) Uani 1 1 d . . . . .
H5 H 0.180982 0.590844 0.975781 0.056 Uiso 1 1 calc R U . . .
HI H 0.183728 0.465096 0.962773 0.056 Uiso 1 1 calc R U . . .
C01S C 0.4921(5) 0.5621(10) 0.9068(4) 0.076(3) Uani 1 1 d . . . . .
H3 H 0.495266 0.483208 0.911223 0.092 Uiso 1 1 calc R U . . .
HJ H 0.466028 0.578584 0.860314 0.092 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'
Cl Cl 0.1484 0.1585 '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'
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
Cl04 Os01 Cl02 85.04(5) . . ?
Cl04 Os01 Cl06 168.86(5) . . ?
Cl06 Os01 Cl02 83.91(5) . . ?
C00K Os01 Cl02 91.13(14) . . ?
C00K Os01 Cl04 86.39(14) . . ?
C00K Os01 Cl06 92.51(14) . . ?
C00K Os01 C00U 176.5(2) . . ?
N00N Os01 Cl02 176.47(17) . . ?
N00N Os01 Cl04 98.01(17) . . ?
N00N Os01 Cl06 93.08(17) . . ?
N00N Os01 C00K 90.8(2) . . ?
N00N Os01 C00U 88.3(2) . . ?
C00U Os01 Cl02 89.93(14) . . ?
C00U Os01 Cl04 90.38(14) . . ?
C00U Os01 Cl06 90.91(14) . . ?
C00K N00F C00S 111.2(4) . . ?
C00K N00F C00V 127.9(4) . . ?
C00S N00F C00V 120.3(4) . . ?
C00U N00G C00L 131.7(4) . . ?
C00U N00G C012 110.0(5) . . ?
C012 N00G C00L 118.2(4) . . ?
C00K N00H C00J 131.6(4) . . ?
C00K N00H C013 109.8(4) . . ?
C013 N00H C00J 117.8(4) . . ?
C00U N00I C00M 129.8(4) . . ?
C00U N00I C00W 110.2(5) . . ?
C00W N00I C00M 120.1(4) . . ?
C00R C00J N00H 117.6(5) . . ?
C00R C00J C00T 123.4(5) . . ?
C00T C00J N00H 118.4(5) . . ?
N00F C00K Os01 121.8(4) . . ?
N00F C00K N00H 104.4(4) . . ?
N00H C00K Os01 133.3(4) . . ?
C00O C00L N00G 117.0(5) . . ?
C00Q C00L N00G 119.1(4) . . ?
C00Q C00L C00O 122.8(5) . . ?
C00Z C00M N00I 118.1(5) . . ?
C019 C00M N00I 118.3(5) . . ?
C019 C00M C00Z 123.1(5) . . ?
C00L C00O C00Y 121.0(5) . . ?
C017 C00O C00L 116.9(5) . . ?
C017 C00O C00Y 122.1(5) . . ?
C00V C00P C011 121.5(5) . . ?
C00V C00P C016 117.2(5) . . ?
C016 C00P C011 121.3(5) . . ?
C00L C00Q C018 117.7(5) . . ?
C00L C00Q C01E 122.3(5) . . ?
C018 C00Q C01E 119.9(5) . . ?
C00J C00R C01A 121.5(5) . . ?
C01F C00R C00J 117.6(5) . . ?
C01F C00R C01A 120.9(5) . . ?
N00F C00S Cl03 123.8(4) . . ?
C013 C00S Cl03 129.4(4) . . ?
C013 C00S N00F 106.8(4) . . ?
C00J C00T C01K 121.4(5) . . ?
C00X C00T C00J 116.2(5) . . ?
C00X C00T C01K 122.5(5) . . ?
N00G C00U Os01 133.6(4) . . ?
N00G C00U N00I 104.5(4) . . ?
N00I C00U Os01 121.7(4) . . ?
C00P C00V N00F 117.0(5) . . ?
C010 C00V N00F 119.4(5) . . ?
C010 C00V C00P 123.6(5) . . ?
N00I C00W Cl08 123.7(4) . . ?
C012 C00W Cl08 128.9(4) . . ?
C012 C00W N00I 107.4(4) . . ?
C00T C00X H00X 118.4 . . ?
C01B C00X C00T 123.2(5) . . ?
C01B C00X H00X 118.4 . . ?
C00O C00Y H00A 109.5 . . ?
C00O C00Y H00B 109.5 . . ?
C00O C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00M C00Z C01O 122.4(6) . . ?
C01G C00Z C00M 116.5(6) . . ?
C01G C00Z C01O 121.1(5) . . ?
C00V C010 C015 123.2(5) . . ?
C00V C010 C01D 117.3(5) . . ?
C01D C010 C015 119.4(5) . . ?
C00P C011 H01A 109.5 . . ?
C00P C011 H01B 109.5 . . ?
C00P C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
N00G C012 Cl07 123.3(5) . . ?
C00W C012 Cl07 128.8(4) . . ?
C00W C012 N00G 107.9(5) . . ?
N00H C013 Cl05 123.2(4) . . ?
C00S C013 Cl05 129.0(4) . . ?
C00S C013 N00H 107.8(4) . . ?
C016 C014 C01D 118.4(5) . . ?
C016 C014 C01L 120.9(5) . . ?
C01D C014 C01L 120.6(5) . . ?
C010 C015 H01D 109.5 . . ?
C010 C015 H01E 109.5 . . ?
C010 C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C00P C016 C014 121.9(5) . . ?
C00P C016 H016 119.1 . . ?
C014 C016 H016 119.1 . . ?
C00O C017 H017 118.8 . . ?
C00O C017 C01C 122.5(5) . . ?
C01C C017 H017 118.8 . . ?
C00Q C018 H018 119.1 . . ?
C00Q C018 C01C 121.7(5) . . ?
C01C C018 H018 119.1 . . ?
C00M C019 C01I 122.4(5) . . ?
C00M C019 C01M 117.1(5) . . ?
C01M C019 C01I 120.4(6) . . ?
C00R C01A H01G 109.5 . . ?
C00R C01A H01H 109.5 . . ?
C00R C01A H01I 109.5 . . ?
H01G C01A H01H 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C00X C01B C01F 117.9(5) . . ?
C00X C01B C01N 122.0(5) . . ?
C01F C01B C01N 120.1(6) . . ?
C017 C01C C018 118.2(5) . . ?
C017 C01C C01J 121.4(5) . . ?
C018 C01C C01J 120.4(5) . . ?
C010 C01D C014 121.5(5) . . ?
C010 C01D H01J 119.2 . . ?
C014 C01D H01J 119.2 . . ?
C00Q C01E H01K 109.5 . . ?
C00Q C01E H01L 109.5 . . ?
C00Q C01E H01M 109.5 . . ?
H01K C01E H01L 109.5 . . ?
H01K C01E H01M 109.5 . . ?
H01L C01E H01M 109.5 . . ?
C00R C01F C01B 121.7(5) . . ?
C00R C01F H01N 119.2 . . ?
C01B C01F H01N 119.2 . . ?
C00Z C01G H01O 118.6 . . ?
C01P C01G C00Z 122.9(6) . . ?
C01P C01G H01O 118.6 . . ?
Cl0A C01H H4 109.4 . . ?
Cl0A C01H H 109.4 . . ?
Cl0E C01H Cl0A 111.2(4) . . ?
Cl0E C01H H4 109.4 . . ?
Cl0E C01H H 109.4 . . ?
H4 C01H H 108.0 . . ?
C019 C01I H01P 109.5 . . ?
C019 C01I H01Q 109.5 . . ?
C019 C01I H01R 109.5 . . ?
H01P C01I H01Q 109.5 . . ?
H01P C01I H01R 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
C01C C01J H01S 109.5 . . ?
C01C C01J H01T 109.5 . . ?
C01C C01J H01U 109.5 . . ?
H01S C01J H01T 109.5 . . ?
H01S C01J H01U 109.5 . . ?
H01T C01J H01U 109.5 . . ?
C00T C01K H01V 109.5 . . ?
C00T C01K H01W 109.5 . . ?
C00T C01K H01X 109.5 . . ?
H01V C01K H01W 109.5 . . ?
H01V C01K H01X 109.5 . . ?
H01W C01K H01X 109.5 . . ?
C014 C01L H01Y 109.5 . . ?
C014 C01L HA 109.5 . . ?
C014 C01L HB 109.5 . . ?
H01Y C01L HA 109.5 . . ?
H01Y C01L HB 109.5 . . ?
HA C01L HB 109.5 . . ?
C019 C01M H01Z 118.8 . . ?
C01P C01M C019 122.4(6) . . ?
C01P C01M H01Z 118.8 . . ?
C01B C01N H01 109.5 . . ?
C01B C01N HC 109.5 . . ?
C01B C01N HD 109.5 . . ?
H01 C01N HC 109.5 . . ?
H01 C01N HD 109.5 . . ?
HC C01N HD 109.5 . . ?
C00Z C01O H1 109.5 . . ?
C00Z C01O HE 109.5 . . ?
C00Z C01O HF 109.5 . . ?
H1 C01O HE 109.5 . . ?
H1 C01O HF 109.5 . . ?
HE C01O HF 109.5 . . ?
C01G C01P C01M 117.7(6) . . ?
C01G C01P C01Q 121.1(6) . . ?
C01M C01P C01Q 121.1(6) . . ?
C01P C01Q H2 109.5 . . ?
C01P C01Q HG 109.5 . . ?
C01P C01Q HH 109.5 . . ?
H2 C01Q HG 109.5 . . ?
H2 C01Q HH 109.5 . . ?
HG C01Q HH 109.5 . . ?
Cl0B C01R Cl0C 111.7(4) . . ?
Cl0B C01R H5 109.3 . . ?
Cl0B C01R HI 109.3 . . ?
Cl0C C01R H5 109.3 . . ?
Cl0C C01R HI 109.3 . . ?
H5 C01R HI 107.9 . . ?
Cl09 C01S H3 108.4 . . ?
Cl09 C01S HJ 108.4 . . ?
Cl0D C01S Cl09 115.5(5) . . ?
Cl0D C01S H3 108.4 . . ?
Cl0D C01S HJ 108.4 . . ?
H3 C01S HJ 107.5 . . ?
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
Os01 Cl02 2.4497(13) . ?
Os01 Cl04 2.3649(14) . ?
Os01 Cl06 2.3879(14) . ?
Os01 C00K 2.162(5) . ?
Os01 N00N 1.642(4) . ?
Os01 C00U 2.180(5) . ?
Cl03 C00S 1.692(5) . ?
Cl05 C013 1.694(5) . ?
Cl07 C012 1.691(5) . ?
Cl08 C00W 1.689(5) . ?
Cl09 C01S 1.727(10) . ?
Cl0A C01H 1.762(7) . ?
Cl0B C01R 1.756(8) . ?
Cl0C C01R 1.765(8) . ?
Cl0D C01S 1.715(10) . ?
Cl0E C01H 1.755(7) . ?
N00F C00K 1.361(7) . ?
N00F C00S 1.382(6) . ?
N00F C00V 1.458(6) . ?
N00G C00L 1.445(7) . ?
N00G C00U 1.363(7) . ?
N00G C012 1.394(6) . ?
N00H C00J 1.457(7) . ?
N00H C00K 1.369(7) . ?
N00H C013 1.393(7) . ?
N00I C00M 1.442(7) . ?
N00I C00U 1.383(7) . ?
N00I C00W 1.385(7) . ?
C00J C00R 1.386(8) . ?
C00J C00T 1.395(7) . ?
C00L C00O 1.404(7) . ?
C00L C00Q 1.382(7) . ?
C00M C00Z 1.398(8) . ?
C00M C019 1.387(8) . ?
C00O C00Y 1.501(8) . ?
C00O C017 1.381(8) . ?
C00P C00V 1.386(8) . ?
C00P C011 1.501(8) . ?
C00P C016 1.390(7) . ?
C00Q C018 1.388(8) . ?
C00Q C01E 1.506(7) . ?
C00R C01A 1.514(8) . ?
C00R C01F 1.382(8) . ?
C00S C013 1.333(7) . ?
C00T C00X 1.389(8) . ?
C00T C01K 1.493(8) . ?
C00V C010 1.384(8) . ?
C00W C012 1.328(8) . ?
C00X H00X 0.9500 . ?
C00X C01B 1.378(8) . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C00Z C01G 1.398(9) . ?
C00Z C01O 1.491(9) . ?
C010 C015 1.511(8) . ?
C010 C01D 1.393(8) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C014 C016 1.391(8) . ?
C014 C01D 1.397(8) . ?
C014 C01L 1.502(8) . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01C 1.388(8) . ?
C018 H018 0.9500 . ?
C018 C01C 1.395(8) . ?
C019 C01I 1.516(8) . ?
C019 C01M 1.395(9) . ?
C01A H01G 0.9800 . ?
C01A H01H 0.9800 . ?
C01A H01I 0.9800 . ?
C01B C01F 1.402(8) . ?
C01B C01N 1.504(8) . ?
C01C C01J 1.510(8) . ?
C01D H01J 0.9500 . ?
C01E H01K 0.9800 . ?
C01E H01L 0.9800 . ?
C01E H01M 0.9800 . ?
C01F H01N 0.9500 . ?
C01G H01O 0.9500 . ?
C01G C01P 1.382(9) . ?
C01H H4 0.9900 . ?
C01H H 0.9900 . ?
C01I H01P 0.9800 . ?
C01I H01Q 0.9800 . ?
C01I H01R 0.9800 . ?
C01J H01S 0.9800 . ?
C01J H01T 0.9800 . ?
C01J H01U 0.9800 . ?
C01K H01V 0.9800 . ?
C01K H01W 0.9800 . ?
C01K H01X 0.9800 . ?
C01L H01Y 0.9800 . ?
C01L HA 0.9800 . ?
C01L HB 0.9800 . ?
C01M H01Z 0.9500 . ?
C01M C01P 1.393(9) . ?
C01N H01 0.9800 . ?
C01N HC 0.9800 . ?
C01N HD 0.9800 . ?
C01O H1 0.9800 . ?
C01O HE 0.9800 . ?
C01O HF 0.9800 . ?
C01P C01Q 1.513(9) . ?
C01Q H2 0.9800 . ?
C01Q HG 0.9800 . ?
C01Q HH 0.9800 . ?
C01R H5 0.9900 . ?
C01R HI 0.9900 . ?
C01S H3 0.9900 . ?
C01S HJ 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl03 C00S C013 Cl05 -1.8(9) . . . . ?
Cl03 C00S C013 N00H 178.1(4) . . . . ?
Cl08 C00W C012 Cl07 0.5(9) . . . . ?
Cl08 C00W C012 N00G -179.7(4) . . . . ?
N00F C00S C013 Cl05 179.6(4) . . . . ?
N00F C00S C013 N00H -0.5(6) . . . . ?
N00F C00V C010 C015 2.3(7) . . . . ?
N00F C00V C010 C01D -179.5(4) . . . . ?
N00G C00L C00O C00Y 6.0(7) . . . . ?
N00G C00L C00O C017 -172.5(4) . . . . ?
N00G C00L C00Q C018 172.4(4) . . . . ?
N00G C00L C00Q C01E -2.7(7) . . . . ?
N00H C00J C00R C01A 8.5(7) . . . . ?
N00H C00J C00R C01F -172.6(4) . . . . ?
N00H C00J C00T C00X 172.8(4) . . . . ?
N00H C00J C00T C01K -7.6(7) . . . . ?
N00I C00M C00Z C01G -176.2(4) . . . . ?
N00I C00M C00Z C01O 3.2(7) . . . . ?
N00I C00M C019 C01I -0.2(8) . . . . ?
N00I C00M C019 C01M 177.4(5) . . . . ?
N00I C00W C012 Cl07 -179.1(4) . . . . ?
N00I C00W C012 N00G 0.7(6) . . . . ?
C00J N00H C00K Os01 -19.0(9) . . . . ?
C00J N00H C00K N00F 169.5(5) . . . . ?
C00J N00H C013 Cl05 9.1(7) . . . . ?
C00J N00H C013 C00S -170.7(5) . . . . ?
C00J C00R C01F C01B 0.0(7) . . . . ?
C00J C00T C00X C01B -0.7(8) . . . . ?
C00K N00F C00S Cl03 -177.9(4) . . . . ?
C00K N00F C00S C013 0.8(6) . . . . ?
C00K N00F C00V C00P 84.2(6) . . . . ?
C00K N00F C00V C010 -98.3(7) . . . . ?
C00K N00H C00J C00R -84.1(7) . . . . ?
C00K N00H C00J C00T 104.2(6) . . . . ?
C00K N00H C013 Cl05 179.9(4) . . . . ?
C00K N00H C013 C00S 0.0(6) . . . . ?
C00L N00G C00U Os01 -9.5(9) . . . . ?
C00L N00G C00U N00I 176.5(5) . . . . ?
C00L N00G C012 Cl07 2.5(7) . . . . ?
C00L N00G C012 C00W -177.3(5) . . . . ?
C00L C00O C017 C01C 1.4(7) . . . . ?
C00L C00Q C018 C01C -1.7(8) . . . . ?
C00M N00I C00U Os01 5.7(7) . . . . ?
C00M N00I C00U N00G -179.4(5) . . . . ?
C00M N00I C00W Cl08 -0.7(7) . . . . ?
C00M N00I C00W C012 178.9(5) . . . . ?
C00M C00Z C01G C01P 0.1(8) . . . . ?
C00M C019 C01M C01P -2.7(8) . . . . ?
C00O C00L C00Q C018 4.4(7) . . . . ?
C00O C00L C00Q C01E -170.7(5) . . . . ?
C00O C017 C01C C018 1.1(8) . . . . ?
C00O C017 C01C C01J 178.2(5) . . . . ?
C00P C00V C010 C015 179.6(5) . . . . ?
C00P C00V C010 C01D -2.1(7) . . . . ?
C00Q C00L C00O C00Y 174.3(5) . . . . ?
C00Q C00L C00O C017 -4.2(7) . . . . ?
C00Q C018 C01C C017 -0.9(8) . . . . ?
C00Q C018 C01C C01J -178.1(5) . . . . ?
C00R C00J C00T C00X 1.7(7) . . . . ?
C00R C00J C00T C01K -178.7(5) . . . . ?
C00S N00F C00K Os01 -173.4(4) . . . . ?
C00S N00F C00K N00H -0.7(6) . . . . ?
C00S N00F C00V C00P -86.4(6) . . . . ?
C00S N00F C00V C010 91.1(6) . . . . ?
C00T C00J C00R C01A 179.8(5) . . . . ?
C00T C00J C00R C01F -1.4(7) . . . . ?
C00T C00X C01B C01F -0.6(8) . . . . ?
C00T C00X C01B C01N 179.5(5) . . . . ?
C00U N00G C00L C00O -89.8(7) . . . . ?
C00U N00G C00L C00Q 101.5(6) . . . . ?
C00U N00G C012 Cl07 178.8(4) . . . . ?
C00U N00G C012 C00W -1.0(6) . . . . ?
C00U N00I C00M C00Z -93.4(6) . . . . ?
C00U N00I C00M C019 94.5(6) . . . . ?
C00U N00I C00W Cl08 -179.8(4) . . . . ?
C00U N00I C00W C012 -0.2(6) . . . . ?
C00V N00F C00K Os01 15.3(7) . . . . ?
C00V N00F C00K N00H -172.0(5) . . . . ?
C00V N00F C00S Cl03 -5.9(7) . . . . ?
C00V N00F C00S C013 172.8(5) . . . . ?
C00V C00P C016 C014 -1.5(8) . . . . ?
C00V C010 C01D C014 -0.7(7) . . . . ?
C00W N00I C00M C00Z 87.7(6) . . . . ?
C00W N00I C00M C019 -84.3(6) . . . . ?
C00W N00I C00U Os01 -175.3(4) . . . . ?
C00W N00I C00U N00G -0.4(6) . . . . ?
C00X C01B C01F C00R 0.9(8) . . . . ?
C00Y C00O C017 C01C -177.1(5) . . . . ?
C00Z C00M C019 C01I -171.8(5) . . . . ?
C00Z C00M C019 C01M 5.8(8) . . . . ?
C00Z C01G C01P C01M 2.8(9) . . . . ?
C00Z C01G C01P C01Q -178.0(5) . . . . ?
C011 C00P C00V N00F 0.3(7) . . . . ?
C011 C00P C00V C010 -177.1(5) . . . . ?
C011 C00P C016 C014 178.7(5) . . . . ?
C012 N00G C00L C00O 85.6(6) . . . . ?
C012 N00G C00L C00Q -83.1(6) . . . . ?
C012 N00G C00U Os01 174.8(4) . . . . ?
C012 N00G C00U N00I 0.8(6) . . . . ?
C013 N00H C00J C00R 84.3(6) . . . . ?
C013 N00H C00J C00T -87.4(6) . . . . ?
C013 N00H C00K Os01 171.9(4) . . . . ?
C013 N00H C00K N00F 0.4(6) . . . . ?
C015 C010 C01D C014 177.6(5) . . . . ?
C016 C00P C00V N00F -179.4(4) . . . . ?
C016 C00P C00V C010 3.2(8) . . . . ?
C016 C014 C01D C010 2.2(8) . . . . ?
C019 C00M C00Z C01G -4.6(8) . . . . ?
C019 C00M C00Z C01O 174.9(5) . . . . ?
C019 C01M C01P C01G -1.5(9) . . . . ?
C019 C01M C01P C01Q 179.3(6) . . . . ?
C01A C00R C01F C01B 178.9(5) . . . . ?
C01D C014 C016 C00P -1.0(8) . . . . ?
C01E C00Q C018 C01C 173.5(5) . . . . ?
C01I C019 C01M C01P 175.0(6) . . . . ?
C01K C00T C00X C01B 179.8(5) . . . . ?
C01L C014 C016 C00P -178.4(5) . . . . ?
C01L C014 C01D C010 179.5(5) . . . . ?
C01N C01B C01F C00R -179.2(5) . . . . ?
C01O C00Z C01G C01P -179.3(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5542(15)
2 0.4458(15)
