#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:09:02 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305375 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720359.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_7720359
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 Cl4 N14 Os, 3(C4 H8 O)'
_chemical_formula_sum            'C54 H68 Cl4 N14 O3 Os'
_chemical_formula_weight         1293.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 108.1210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.7601(9)
_cell_length_b                   11.7745(5)
_cell_length_c                   20.9785(9)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.326
_cell_measurement_theta_min      2.197
_cell_volume                     6047.4(4)
_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_measured_fraction_theta_full 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         2.197
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method -
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.079
_refine_diff_density_max         2.196
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0635P)²+87.5128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5209
_reflns_number_total             5729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00234j2.cif
_cod_data_source_block           c2_c_twinnniiii_niklas
_cod_depositor_comments
'Adding full bibliography for 7720358--7720361.cif.'
_cod_database_code               7720359
_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   0.837
_shelx_estimated_absorpt_t_min   0.474
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.783(3)
 0.217(3)
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. Restrained distances
 O2-C3 = O2-C6
 1.44 with sigma of 0.02
 C3-C4 = C5-C6
 1.53 with sigma of 0.02
 C4-C5
 1.54 with sigma of 0.02
 O2-C4 = O2-C5 = C3-C5 = C4-C6
 2.38 with sigma of 0.04
 C3-C4 \\sim C4-C5 \\sim C5-C6
 with sigma of 0.02
 O2-C3 \\sim O2-C6
 with sigma of 0.02
 O2-C4 \\sim O2-C5
 with sigma of 0.04
 C4-C6 \\sim C3-C5
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 O2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C00Y(0.75) H00W(0.75) H00X(0.75) O00Z(0.75) C011(0.75) H01A(0.75)
 H01B(0.75) C012(0.75) H01C(0.75) H01D(0.75) C014(0.75) H01E(0.75) H01F(0.75)
 O2(0.75) C3(0.75) H3A(0.75) H3B(0.75) C4(0.75) H4A(0.75) H4B(0.75) C5(0.75)
 H5A(0.75) H5B(0.75) C6(0.75) H6A(0.75) H6B(0.75)
7.a Secondary CH2 refined with riding coordinates:
 C00Y(H00W,H00X), C011(H01A,H01B), C012(H01C,H01D), C014(H01E,H01F), C3(H3A,
 H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
7.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00M(H00M), C00U(H00U)
7.c Idealised Me refined as rotating group:
 C00H(H00A,H00B,H00C), C00O(H00D,H00E,H00F), C00S(H00G,H00H,H00J), C00V(H00L,
 H00N,H00O), C00W(H00P,H00Q,H00R), C00X(H00S,H00T,H00V)
;
_olex2_exptl_crystal_mounting_method -
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.500000 0.31444(3) 0.750000 0.02271(14) Uani 1 2 d S T P . .
Cl02 Cl 0.53685(11) 0.14500(18) 0.50702(10) 0.0462(6) Uani 1 1 d . . . . .
Cl03 Cl 0.60612(9) 0.40570(18) 0.54130(10) 0.0406(5) Uani 1 1 d . . . . .
N004 N 0.500000 0.4923(7) 0.750000 0.032(2) Uani 1 2 d S T P . .
N005 N 0.500000 0.5929(7) 0.750000 0.0267(19) Uani 1 2 d S T P . .
N006 N 0.5599(2) 0.3826(5) 0.6409(3) 0.0246(13) Uani 1 1 d . . . . .
N007 N 0.5153(3) 0.2233(5) 0.6176(3) 0.0274(13) Uani 1 1 d . . . . .
N008 N 0.5808(3) 0.3285(7) 0.8112(3) 0.0416(17) Uani 1 1 d . . . . .
C009 C 0.5273(3) 0.3117(6) 0.6626(3) 0.0235(14) Uani 1 1 d . . . . .
N00A N 0.5960(3) 0.4099(7) 0.8468(4) 0.0392(17) Uani 1 1 d . . . . .
C00B C 0.4837(3) 0.1231(6) 0.6183(4) 0.0304(17) Uani 1 1 d . . . . .
C00C C 0.5112(4) 0.0281(6) 0.6548(4) 0.0322(18) Uani 1 1 d . . . . .
C00D C 0.5884(3) 0.4839(6) 0.6721(4) 0.0253(15) Uani 1 1 d . . . . .
C00E C 0.5651(3) 0.5883(6) 0.6499(4) 0.0267(15) Uani 1 1 d . . . . .
C00F C 0.5410(4) 0.2406(7) 0.5691(4) 0.0327(18) Uani 1 1 d . . . . .
C00G C 0.4239(4) -0.0718(7) 0.6202(4) 0.0360(19) Uani 1 1 d . . . . .
C00H C 0.5092(3) 0.5979(7) 0.5988(4) 0.0309(16) Uani 1 1 d . . . . .
H00A H 0.510454 0.568946 0.555545 0.046 Uiso 1 1 calc R U . . .
H00B H 0.497873 0.677755 0.594031 0.046 Uiso 1 1 calc R U . . .
H00C H 0.483007 0.553372 0.613742 0.046 Uiso 1 1 calc R U . . .
C00I C 0.4791(4) -0.0678(7) 0.6544(4) 0.0344(18) Uani 1 1 d . . . . .
H00I H 0.495966 -0.132954 0.678825 0.041 Uiso 1 1 calc R U . . .
C00J C 0.5679(3) 0.3385(6) 0.5825(4) 0.0298(16) Uani 1 1 d . . . . .
C00K C 0.3992(4) 0.0229(7) 0.5835(4) 0.0370(19) Uani 1 1 d . . . . .
H00K H 0.361219 0.020677 0.559770 0.044 Uiso 1 1 calc R U . . .
N00L N 0.500000 0.6905(9) 0.750000 0.062(4) Uani 1 2 d S T P . .
C00M C 0.5956(3) 0.6849(7) 0.6751(4) 0.0313(16) Uani 1 1 d . . . . .
H00M H 0.580463 0.757704 0.661051 0.038 Uiso 1 1 calc R U . . .
C00N C 0.6413(3) 0.4717(7) 0.7150(4) 0.0323(17) Uani 1 1 d . . . . .
C00O C 0.5711(4) 0.0297(7) 0.6920(4) 0.0372(19) Uani 1 1 d . . . . .
H00D H 0.591743 0.030206 0.659844 0.056 Uiso 1 1 calc R U . . .
H00E H 0.580816 -0.037950 0.720426 0.056 Uiso 1 1 calc R U . . .
H00F H 0.579973 0.097954 0.720038 0.056 Uiso 1 1 calc R U . . .
N00P N 0.6148(3) 0.4839(8) 0.8836(4) 0.058(2) Uani 1 1 d . . . . .
C00Q C 0.4289(4) 0.1213(7) 0.5808(4) 0.0352(19) Uani 1 1 d . . . . .
N00R N 0.500000 0.1749(9) 0.750000 0.049(3) Uani 1 2 d S T P . .
C00S C 0.4014(4) 0.2185(8) 0.5355(4) 0.044(2) Uani 1 1 d . . . . .
H00G H 0.417236 0.290655 0.555758 0.066 Uiso 1 1 calc R U . . .
H00H H 0.362195 0.217860 0.529847 0.066 Uiso 1 1 calc R U . . .
H00J H 0.407057 0.209882 0.491680 0.066 Uiso 1 1 calc R U . . .
C00T C 0.6482(3) 0.6770(8) 0.7204(5) 0.040(2) Uani 1 1 d . . . . .
C00U C 0.6704(3) 0.5714(8) 0.7399(4) 0.039(2) Uani 1 1 d . . . . .
H00U H 0.706201 0.565877 0.770730 0.047 Uiso 1 1 calc R U . . .
C00V C 0.3919(4) -0.1790(7) 0.6216(5) 0.045(2) Uani 1 1 d . . . . .
H00L H 0.394269 -0.230197 0.585807 0.067 Uiso 1 1 calc R U . . .
H00N H 0.353514 -0.159470 0.614755 0.067 Uiso 1 1 calc R U . . .
H00O H 0.407006 -0.216575 0.665102 0.067 Uiso 1 1 calc R U . . .
C00W C 0.6676(3) 0.3579(8) 0.7318(5) 0.042(2) Uani 1 1 d . . . . .
H00P H 0.644000 0.308107 0.748058 0.062 Uiso 1 1 calc R U . . .
H00Q H 0.702957 0.366402 0.766738 0.062 Uiso 1 1 calc R U . . .
H00R H 0.673232 0.324609 0.691622 0.062 Uiso 1 1 calc R U . . .
C00X C 0.6810(4) 0.7829(9) 0.7463(6) 0.055(3) Uani 1 1 d . . . . .
H00S H 0.687796 0.823345 0.708883 0.083 Uiso 1 1 calc R U . . .
H00T H 0.715923 0.761808 0.779198 0.083 Uiso 1 1 calc R U . . .
H00V H 0.660600 0.832141 0.767689 0.083 Uiso 1 1 calc R U . . .
C00Y C 0.7416(5) -0.0010(9) 0.5825(6) 0.041(3) Uani 0.75 1 d . . P . .
H00W H 0.728172 -0.046400 0.540895 0.049 Uiso 0.75 1 calc R U P . .
H00X H 0.773523 -0.039716 0.613893 0.049 Uiso 0.75 1 calc R U P . .
O00Z O 0.6921(5) 0.1310(16) 0.6222(6) 0.103(5) Uani 0.75 1 d . . P . .
C011 C 0.7556(5) 0.1182(10) 0.5678(6) 0.042(3) Uani 0.75 1 d . . P . .
H01A H 0.791642 0.141416 0.598650 0.051 Uiso 0.75 1 calc R U P . .
H01B H 0.756178 0.125188 0.520993 0.051 Uiso 0.75 1 calc R U P . .
C012 C 0.6979(8) 0.0172(15) 0.6137(8) 0.075(5) Uani 0.75 1 d . . P . .
H01C H 0.663023 -0.014686 0.584459 0.090 Uiso 0.75 1 calc R U P . .
H01D H 0.707401 -0.021907 0.657549 0.090 Uiso 0.75 1 calc R U P . .
C014 C 0.7116(6) 0.1867(13) 0.5787(7) 0.062(4) Uani 0.75 1 d . . P . .
H01E H 0.725779 0.262008 0.597045 0.074 Uiso 0.75 1 calc R U P . .
H01F H 0.682195 0.198226 0.535746 0.074 Uiso 0.75 1 calc R U P . .
O2 O 0.7807(8) 0.6971(13) 0.6235(7) 0.138(6) Uani 0.75 1 d D U P . .
C3 C 0.7503(7) 0.6739(13) 0.5564(7) 0.072(4) Uani 0.75 1 d D U P . .
H3A H 0.773743 0.643280 0.531054 0.086 Uiso 0.75 1 calc R U P . .
H3B H 0.731201 0.742628 0.533512 0.086 Uiso 0.75 1 calc R U P . .
C4 C 0.7115(5) 0.5885(11) 0.5646(7) 0.063(4) Uani 0.75 1 d D U P . .
H4A H 0.693462 0.548444 0.521973 0.075 Uiso 0.75 1 calc R U P . .
H4B H 0.683410 0.622534 0.581888 0.075 Uiso 0.75 1 calc R U P . .
C5 C 0.7492(5) 0.5102(10) 0.6158(7) 0.069(4) Uani 0.75 1 d D U P . .
H5A H 0.729241 0.467967 0.641651 0.083 Uiso 0.75 1 calc R U P . .
H5B H 0.767746 0.455503 0.594241 0.083 Uiso 0.75 1 calc R U P . .
C6 C 0.7889(6) 0.5931(15) 0.6592(6) 0.081(5) Uani 0.75 1 d D U P . .
H6A H 0.782025 0.602619 0.702780 0.098 Uiso 0.75 1 calc R U P . .
H6B H 0.826899 0.566174 0.667775 0.098 Uiso 0.75 1 calc R U P . .
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'
O O 0.0106 0.0060 '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
N004 Os01 C009 90.84(18) . 2_656 ?
N004 Os01 C009 90.84(18) . . ?
N008 Os01 N004 85.4(2) . . ?
N008 Os01 N004 85.4(2) 2_656 . ?
N008 Os01 N008 170.9(4) 2_656 . ?
N008 Os01 C009 89.9(3) 2_656 2_656 ?
N008 Os01 C009 90.2(3) 2_656 . ?
N008 Os01 C009 89.9(3) . . ?
N008 Os01 C009 90.2(3) . 2_656 ?
C009 Os01 C009 178.3(4) 2_656 . ?
N00R Os01 N004 180.0 . . ?
N00R Os01 N008 94.6(2) . . ?
N00R Os01 N008 94.6(2) . 2_656 ?
N00R Os01 C009 89.16(18) . . ?
N00R Os01 C009 89.16(18) . 2_656 ?
N005 N004 Os01 180.0 . . ?
N00L N005 N004 180.0 . . ?
C009 N006 C00D 129.3(6) . . ?
C009 N006 C00J 109.8(6) . . ?
C00J N006 C00D 120.7(6) . . ?
C009 N007 C00B 128.5(6) . . ?
C009 N007 C00F 109.5(6) . . ?
C00F N007 C00B 121.9(6) . . ?
N00A N008 Os01 121.0(6) . . ?
N006 C009 Os01 132.4(5) . . ?
N006 C009 N007 105.3(6) . . ?
N007 C009 Os01 122.1(5) . . ?
N00P N00A N008 174.3(9) . . ?
C00C C00B N007 117.7(7) . . ?
C00Q C00B N007 119.2(7) . . ?
C00Q C00B C00C 123.0(7) . . ?
C00B C00C C00O 122.2(7) . . ?
C00I C00C C00B 116.1(8) . . ?
C00I C00C C00O 121.7(7) . . ?
C00E C00D N006 118.4(6) . . ?
C00E C00D C00N 123.1(7) . . ?
C00N C00D N006 117.7(6) . . ?
C00D C00E C00H 121.6(7) . . ?
C00D C00E C00M 117.6(7) . . ?
C00M C00E C00H 120.7(7) . . ?
N007 C00F Cl02 122.2(6) . . ?
C00J C00F Cl02 129.9(6) . . ?
C00J C00F N007 107.9(6) . . ?
C00I C00G C00K 118.7(8) . . ?
C00I C00G C00V 119.9(8) . . ?
C00K C00G C00V 121.3(8) . . ?
C00E C00H H00A 109.5 . . ?
C00E C00H H00B 109.5 . . ?
C00E C00H H00C 109.5 . . ?
H00A C00H H00B 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
C00C C00I H00I 118.6 . . ?
C00G C00I C00C 122.9(8) . . ?
C00G C00I H00I 118.6 . . ?
N006 C00J Cl03 122.6(6) . . ?
C00F C00J Cl03 130.0(6) . . ?
C00F C00J N006 107.4(6) . . ?
C00G C00K H00K 119.2 . . ?
C00G C00K C00Q 121.6(8) . . ?
C00Q C00K H00K 119.2 . . ?
C00E C00M H00M 119.4 . . ?
C00E C00M C00T 121.3(7) . . ?
C00T C00M H00M 119.4 . . ?
C00D C00N C00U 117.3(7) . . ?
C00D C00N C00W 121.9(7) . . ?
C00U C00N C00W 120.8(7) . . ?
C00C C00O H00D 109.5 . . ?
C00C C00O H00E 109.5 . . ?
C00C C00O H00F 109.5 . . ?
H00D C00O H00E 109.5 . . ?
H00D C00O H00F 109.5 . . ?
H00E C00O H00F 109.5 . . ?
C00B C00Q C00K 117.6(7) . . ?
C00B C00Q C00S 122.6(8) . . ?
C00K C00Q C00S 119.8(8) . . ?
C00Q C00S H00G 109.5 . . ?
C00Q C00S H00H 109.5 . . ?
C00Q C00S H00J 109.5 . . ?
H00G C00S H00H 109.5 . . ?
H00G C00S H00J 109.5 . . ?
H00H C00S H00J 109.5 . . ?
C00M C00T C00X 120.4(8) . . ?
C00U C00T C00M 119.3(8) . . ?
C00U C00T C00X 120.3(8) . . ?
C00N C00U H00U 119.3 . . ?
C00T C00U C00N 121.4(8) . . ?
C00T C00U H00U 119.3 . . ?
C00G C00V H00L 109.5 . . ?
C00G C00V H00N 109.5 . . ?
C00G C00V H00O 109.5 . . ?
H00L C00V H00N 109.5 . . ?
H00L C00V H00O 109.5 . . ?
H00N C00V H00O 109.5 . . ?
C00N C00W H00P 109.5 . . ?
C00N C00W H00Q 109.5 . . ?
C00N C00W H00R 109.5 . . ?
H00P C00W H00Q 109.5 . . ?
H00P C00W H00R 109.5 . . ?
H00Q C00W H00R 109.5 . . ?
C00T C00X H00S 109.5 . . ?
C00T C00X H00T 109.5 . . ?
C00T C00X H00V 109.5 . . ?
H00S C00X H00T 109.5 . . ?
H00S C00X H00V 109.5 . . ?
H00T C00X H00V 109.5 . . ?
H00W C00Y H00X 109.2 . . ?
C011 C00Y H00W 111.2 . . ?
C011 C00Y H00X 111.2 . . ?
C012 C00Y H00W 111.2 . . ?
C012 C00Y H00X 111.2 . . ?
C012 C00Y C011 102.6(10) . . ?
C014 O00Z C012 108.1(12) . . ?
C00Y C011 H01A 111.1 . . ?
C00Y C011 H01B 111.1 . . ?
H01A C011 H01B 109.0 . . ?
C014 C011 C00Y 103.5(11) . . ?
C014 C011 H01A 111.1 . . ?
C014 C011 H01B 111.1 . . ?
C00Y C012 H01C 109.8 . . ?
C00Y C012 H01D 109.8 . . ?
O00Z C012 C00Y 109.2(10) . . ?
O00Z C012 H01C 109.8 . . ?
O00Z C012 H01D 109.8 . . ?
H01C C012 H01D 108.3 . . ?
O00Z C014 C011 108.0(12) . . ?
O00Z C014 H01E 110.1 . . ?
O00Z C014 H01F 110.1 . . ?
C011 C014 H01E 110.1 . . ?
C011 C014 H01F 110.1 . . ?
H01E C014 H01F 108.4 . . ?
C3 O2 C6 107.9(12) . . ?
O2 C3 H3A 111.4 . . ?
O2 C3 H3B 111.4 . . ?
O2 C3 C4 101.8(11) . . ?
H3A C3 H3B 109.3 . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C3 C4 H4A 111.6 . . ?
C3 C4 H4B 111.6 . . ?
C3 C4 C5 101.0(9) . . ?
H4A C4 H4B 109.4 . . ?
C5 C4 H4A 111.6 . . ?
C5 C4 H4B 111.6 . . ?
C4 C5 H5A 111.5 . . ?
C4 C5 H5B 111.5 . . ?
H5A C5 H5B 109.3 . . ?
C6 C5 C4 101.5(9) . . ?
C6 C5 H5A 111.5 . . ?
C6 C5 H5B 111.5 . . ?
O2 C6 C5 106.2(10) . . ?
O2 C6 H6A 110.5 . . ?
O2 C6 H6B 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
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 N004 2.094(8) . ?
Os01 N008 2.084(7) 2_656 ?
Os01 N008 2.084(7) . ?
Os01 C009 2.158(7) . ?
Os01 C009 2.158(7) 2_656 ?
Os01 N00R 1.643(10) . ?
Cl02 C00F 1.699(8) . ?
Cl03 C00J 1.696(8) . ?
N004 N005 1.184(12) . ?
N005 N00L 1.150(13) . ?
N006 C009 1.360(9) . ?
N006 C00D 1.446(9) . ?
N006 C00J 1.401(9) . ?
N007 C009 1.375(9) . ?
N007 C00B 1.436(10) . ?
N007 C00F 1.392(9) . ?
N008 N00A 1.204(10) . ?
N00A N00P 1.164(11) . ?
C00B C00C 1.415(10) . ?
C00B C00Q 1.386(12) . ?
C00C C00I 1.398(11) . ?
C00C C00O 1.498(12) . ?
C00D C00E 1.384(10) . ?
C00D C00N 1.388(11) . ?
C00E C00H 1.507(10) . ?
C00E C00M 1.390(10) . ?
C00F C00J 1.329(11) . ?
C00G C00I 1.379(12) . ?
C00G C00K 1.391(12) . ?
C00G C00V 1.514(11) . ?
C00H H00A 0.9800 . ?
C00H H00B 0.9800 . ?
C00H H00C 0.9800 . ?
C00I H00I 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.399(12) . ?
C00M H00M 0.9500 . ?
C00M C00T 1.394(12) . ?
C00N C00U 1.403(12) . ?
C00N C00W 1.494(11) . ?
C00O H00D 0.9800 . ?
C00O H00E 0.9800 . ?
C00O H00F 0.9800 . ?
C00Q C00S 1.515(12) . ?
C00S H00G 0.9800 . ?
C00S H00H 0.9800 . ?
C00S H00J 0.9800 . ?
C00T C00U 1.377(12) . ?
C00T C00X 1.510(12) . ?
C00U H00U 0.9500 . ?
C00V H00L 0.9800 . ?
C00V H00N 0.9800 . ?
C00V H00O 0.9800 . ?
C00W H00P 0.9800 . ?
C00W H00Q 0.9800 . ?
C00W H00R 0.9800 . ?
C00X H00S 0.9800 . ?
C00X H00T 0.9800 . ?
C00X H00V 0.9800 . ?
C00Y H00W 0.9900 . ?
C00Y H00X 0.9900 . ?
C00Y C011 1.506(15) . ?
C00Y C012 1.48(2) . ?
O00Z C012 1.37(2) . ?
O00Z C014 1.34(2) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C014 1.466(16) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C014 H01E 0.9900 . ?
C014 H01F 0.9900 . ?
O2 C3 1.407(12) . ?
O2 C6 1.417(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.464(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 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
Cl02 C00F C00J Cl03 2.1(13) . . . . ?
Cl02 C00F C00J N006 -177.5(6) . . . . ?
N006 C00D C00E C00H 5.3(10) . . . . ?
N006 C00D C00E C00M -173.0(6) . . . . ?
N006 C00D C00N C00U 174.0(6) . . . . ?
N006 C00D C00N C00W -3.2(10) . . . . ?
N007 C00B C00C C00I 179.9(6) . . . . ?
N007 C00B C00C C00O 0.2(10) . . . . ?
N007 C00B C00Q C00K -179.0(6) . . . . ?
N007 C00B C00Q C00S 3.6(11) . . . . ?
N007 C00F C00J Cl03 -179.3(6) . . . . ?
N007 C00F C00J N006 1.2(9) . . . . ?
C009 N006 C00D C00E -99.1(8) . . . . ?
C009 N006 C00D C00N 90.8(9) . . . . ?
C009 N006 C00J Cl03 179.4(5) . . . . ?
C009 N006 C00J C00F -1.0(8) . . . . ?
C009 N007 C00B C00C -87.6(9) . . . . ?
C009 N007 C00B C00Q 95.9(9) . . . . ?
C009 N007 C00F Cl02 177.8(6) . . . . ?
C009 N007 C00F C00J -1.0(9) . . . . ?
C00B N007 C009 Os01 1.3(10) . . . . ?
C00B N007 C009 N006 177.7(7) . . . . ?
C00B N007 C00F Cl02 0.2(10) . . . . ?
C00B N007 C00F C00J -178.5(7) . . . . ?
C00B C00C C00I C00G 0.8(11) . . . . ?
C00C C00B C00Q C00K 4.7(11) . . . . ?
C00C C00B C00Q C00S -172.7(7) . . . . ?
C00D N006 C009 Os01 1.6(11) . . . . ?
C00D N006 C009 N007 -174.2(6) . . . . ?
C00D N006 C00J Cl03 -5.5(9) . . . . ?
C00D N006 C00J C00F 174.1(6) . . . . ?
C00D C00E C00M C00T 0.7(11) . . . . ?
C00D C00N C00U C00T -2.5(11) . . . . ?
C00E C00D C00N C00U 4.4(11) . . . . ?
C00E C00D C00N C00W -172.8(7) . . . . ?
C00E C00M C00T C00U 1.0(12) . . . . ?
C00E C00M C00T C00X 179.0(8) . . . . ?
C00F N007 C009 Os01 -176.0(5) . . . . ?
C00F N007 C009 N006 0.4(8) . . . . ?
C00F N007 C00B C00C 89.4(9) . . . . ?
C00F N007 C00B C00Q -87.0(9) . . . . ?
C00G C00K C00Q C00B -2.7(11) . . . . ?
C00G C00K C00Q C00S 174.7(7) . . . . ?
C00H C00E C00M C00T -177.6(7) . . . . ?
C00I C00G C00K C00Q -0.1(11) . . . . ?
C00J N006 C009 Os01 176.2(5) . . . . ?
C00J N006 C009 N007 0.3(7) . . . . ?
C00J N006 C00D C00E 86.9(8) . . . . ?
C00J N006 C00D C00N -83.2(8) . . . . ?
C00K C00G C00I C00C 1.0(11) . . . . ?
C00M C00T C00U C00N -0.1(12) . . . . ?
C00N C00D C00E C00H 174.8(7) . . . . ?
C00N C00D C00E C00M -3.5(11) . . . . ?
C00O C00C C00I C00G -179.5(7) . . . . ?
C00Q C00B C00C C00I -3.8(11) . . . . ?
C00Q C00B C00C C00O 176.5(7) . . . . ?
C00V C00G C00I C00C 179.5(7) . . . . ?
C00V C00G C00K C00Q -178.5(7) . . . . ?
C00W C00N C00U C00T 174.7(8) . . . . ?
C00X C00T C00U C00N -178.1(8) . . . . ?
C00Y C011 C014 O00Z 25.9(16) . . . . ?
C011 C00Y C012 O00Z -5.9(17) . . . . ?
C012 C00Y C011 C014 -11.4(14) . . . . ?
C012 O00Z C014 C011 -30.8(19) . . . . ?
C014 O00Z C012 C00Y 22.9(19) . . . . ?
O2 C3 C4 C5 -46.3(17) . . . . ?
C3 O2 C6 C5 -15(2) . . . . ?
C3 C4 C5 C6 36.3(15) . . . . ?
C4 C5 C6 O2 -13.7(18) . . . . ?
C6 O2 C3 C4 39(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.783(3)
2 0.217(3)
