#------------------------------------------------------------------------------
#$Date: 2022-02-12 01:53:34 +0200 (Sat, 12 Feb 2022) $
#$Revision: 272939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709471.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_7709471
loop_
_publ_author_name
'Dhara, Suman'
'Ansari, Mohd. Asif'
'Schwederski, Brigitte'
'Filippou, Vasileios'
'Kaim, Wolfgang'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Diosmium compounds containing bis(imidazole)-p-quinone bridging ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00184E
_journal_year                    2022
_chemical_formula_moiety         'C31 H23 N6 O Os, Cl O4'
_chemical_formula_sum            'C31 H23 Cl N6 O5 Os'
_chemical_formula_weight         785.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2022-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.594(2)
_cell_angle_beta                 106.424(2)
_cell_angle_gamma                94.7480(10)
_cell_formula_units_Z            2
_cell_length_a                   9.43780(10)
_cell_length_b                   12.8016(2)
_cell_length_c                   13.6171(3)
_cell_measurement_reflns_used    28519
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6490
_cell_measurement_theta_min      1.6360
_cell_volume                     1528.72(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   1.00    3.00  15.81  -9.84 -59.25    --   360
  2  ω    -64.97 -10.97   1.00    3.00    --   -9.90 109.93 133.90   54
  3  ω    -60.71  -7.71   1.00    3.00    --   -9.90 102.93  -2.37   53
  4  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25 164.08  116
  5  ω    -54.83   2.17   1.00    3.00    --   -9.90  92.35 -96.41   57
  6  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25  20.08  116
  7  ω    -51.63  20.37   1.00    3.00    --   -9.90  86.45  91.55   72
  8  ω    -45.37  31.63   1.00    3.00    --   -9.90  75.16-169.78   77
  9  ω    -48.00  27.00   1.00    3.00    --   -9.90  79.79 -26.21   75
 10  ω    -49.82  23.18   1.00    3.00    --   -9.90  83.20-131.37   73
 11  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25-123.92  116
 12  φ   -349.73  10.27   1.00    3.00   6.61  -9.84 -31.50    --   360
 13  ω    -24.93  51.07   1.00    3.00    --    9.90 -85.85  51.47   76
 14  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25  92.08  116
 15  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25 -51.92  116
 16  φ    -10.27 349.73   1.00    3.00  81.02  -9.84  31.50    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0292002000
_diffrn_orient_matrix_UB_12      0.0511083000
_diffrn_orient_matrix_UB_13      0.0351919000
_diffrn_orient_matrix_UB_21      0.0137904000
_diffrn_orient_matrix_UB_22      -0.0248165000
_diffrn_orient_matrix_UB_23      0.0432314000
_diffrn_orient_matrix_UB_31      0.0723521000
_diffrn_orient_matrix_UB_32      -0.0065913000
_diffrn_orient_matrix_UB_33      -0.0036819000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            95989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.604
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.54
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²+3.4650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5082
_reflns_number_total             5381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00184e2.cif
_cod_data_source_block           3
_cod_database_code               7709471
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.204
_shelx_estimated_absorpt_t_min   0.123
_reflns_odcompleteness_completeness 92.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.75
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C7(H7), C6(H6), C20(H20), C12(H12), C19(H19), C23(H23),
 C25(H25), C30(H30), C18(H18), C10(H10), C28(H28), C14(H14), C15(H15), C29(H29),
  C31(H31), C13(H13), C24(H24), C9(H9)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.710
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Os01 Os 0.41938(2) 0.26002(2) 0.67803(2) 0.01967(5) Uani 1 1 d . . . . .
O1 O 0.4694(3) 0.21394(18) 0.53668(18) 0.0227(5) Uani 1 1 d . . . . .
N4 N 0.3980(3) 0.3183(2) 0.8225(2) 0.0232(6) Uani 1 1 d . . . . .
N6 N 0.2007(3) 0.2551(2) 0.5907(2) 0.0258(7) Uani 1 1 d . . . . .
N1 N 0.4107(3) 0.0892(2) 0.6641(2) 0.0201(6) Uani 1 1 d . . . . .
N2 N 0.4264(3) -0.0908(2) 0.6518(2) 0.0233(6) Uani 1 1 d . . . . .
N5 N 0.4242(3) 0.4098(2) 0.6493(2) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.6345(3) 0.2702(2) 0.7739(2) 0.0269(7) Uani 1 1 d . . . . .
C3 C 0.4667(4) -0.0594(3) 0.5724(3) 0.0210(7) Uani 1 1 d . . . . .
C1 C 0.4857(4) 0.1152(3) 0.5128(3) 0.0209(7) Uani 1 1 d . . . . .
C4 C 0.3932(4) 0.0001(3) 0.7049(3) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.4565(4) 0.0486(3) 0.5797(3) 0.0215(7) Uani 1 1 d . . . . .
C17 C 0.5208(4) 0.3251(3) 0.9078(3) 0.0273(8) Uani 1 1 d . . . . .
C21 C 0.2751(4) 0.3554(3) 0.8412(3) 0.0299(8) Uani 1 1 d . . . . .
H21 H 0.191254 0.355668 0.782889 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5441(5) 0.4870(3) 0.6856(3) 0.0323(9) Uani 1 1 d . . . . .
H22 H 0.632729 0.474719 0.733402 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3446(5) 0.0004(3) 0.7984(3) 0.0323(9) Uani 1 1 d . . . . .
C7 C 0.2344(5) 0.0804(3) 0.9296(4) 0.0446(11) Uani 1 1 d . . . . .
H7 H 0.186296 0.136813 0.956370 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2974(5) 0.4277(3) 0.5792(3) 0.0309(8) Uani 1 1 d . . . . .
C6 C 0.2722(4) 0.0812(3) 0.8382(3) 0.0323(9) Uani 1 1 d . . . . .
H6 H 0.248509 0.137245 0.802744 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1716(5) 0.3409(3) 0.5467(3) 0.0319(9) Uani 1 1 d . . . . .
C16 C 0.6546(4) 0.2968(3) 0.8798(3) 0.0303(8) Uani 1 1 d . . . . .
C20 C 0.2676(5) 0.3925(3) 0.9409(3) 0.0372(10) Uani 1 1 d . . . . .
H20 H 0.180689 0.419358 0.951177 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7524(4) 0.2442(3) 0.7421(3) 0.0341(9) Uani 1 1 d . . . . .
H12 H 0.740314 0.225870 0.668783 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3875(5) 0.3904(3) 1.0266(3) 0.0410(10) Uani 1 1 d . . . . .
H19 H 0.381195 0.410933 1.096051 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5423(6) 0.5845(3) 0.6554(4) 0.0459(12) Uani 1 1 d . . . . .
H23 H 0.627489 0.638792 0.684050 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2938(6) 0.5229(3) 0.5447(4) 0.0459(11) Uani 1 1 d . . . . .
H25 H 0.206579 0.533326 0.494220 0.055 Uiso 1 1 calc R U . . .
C30 C -0.0532(5) 0.1728(4) 0.5063(4) 0.0428(11) Uani 1 1 d . . . . .
H30 H -0.130498 0.115397 0.495725 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5154(5) 0.3584(3) 1.0100(3) 0.0371(9) Uani 1 1 d . . . . .
H18 H 0.599970 0.358902 1.068122 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3736(7) -0.0824(4) 0.8505(4) 0.0642(17) Uani 1 1 d . . . . .
H10 H 0.420358 -0.139519 0.823462 0.077 Uiso 1 1 calc R U . . .
C28 C 0.0316(5) 0.3421(4) 0.4792(4) 0.0465(11) Uani 1 1 d . . . . .
H28 H 0.012932 0.401255 0.447361 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2651(7) -0.0006(4) 0.9822(5) 0.0657(17) Uani 1 1 d . . . . .
C14 C 0.9100(5) 0.2718(4) 0.9183(4) 0.0513(12) Uani 1 1 d . . . . .
H14 H 1.004554 0.272162 0.967233 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7917(5) 0.2998(4) 0.9529(4) 0.0415(10) Uani 1 1 d . . . . .
H15 H 0.804005 0.321034 1.026152 0.050 Uiso 1 1 calc R U . . .
C29 C -0.0818(5) 0.2565(4) 0.4580(4) 0.0502(12) Uani 1 1 d . . . . .
H29 H -0.177767 0.255915 0.410750 0.060 Uiso 1 1 calc R U . . .
C31 C 0.0889(4) 0.1732(3) 0.5702(3) 0.0311(8) Uani 1 1 d . . . . .
H31 H 0.109102 0.113669 0.601058 0.037 Uiso 1 1 calc R U . . .
C13 C 0.8894(5) 0.2431(4) 0.8115(4) 0.0451(11) Uani 1 1 d . . . . .
H13 H 0.969481 0.222796 0.786204 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4163(6) 0.6017(4) 0.5836(4) 0.0516(13) Uani 1 1 d . . . . .
H24 H 0.414086 0.667346 0.561229 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3353(9) -0.0821(5) 0.9408(5) 0.087(2) Uani 1 1 d . . . . .
H9 H 0.357116 -0.138864 0.975614 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2319(9) 0.0019(5) 1.0858(5) 0.093(3) Uani 1 1 d . . . . .
H11A H 0.259027 0.075543 1.129766 0.140 Uiso 1 1 calc R U . . .
H11B H 0.290192 -0.046314 1.122751 0.140 Uiso 1 1 calc R U . . .
H11C H 0.125188 -0.022100 1.071436 0.140 Uiso 1 1 calc R U . . .
Cl1 Cl -0.01690(13) 0.54537(10) 0.76905(9) 0.0494(3) Uani 1 1 d . . . . .
O5 O -0.0433(6) 0.5157(4) 0.8586(3) 0.0870(14) Uani 1 1 d . . . . .
O3 O 0.1317(4) 0.5901(5) 0.7893(3) 0.0990(17) Uani 1 1 d . . . . .
O4 O -0.1093(7) 0.6164(5) 0.7380(7) 0.157(3) Uani 1 1 d . . . . .
O2 O -0.0514(7) 0.4516(4) 0.6856(4) 0.120(2) Uani 1 1 d . . . . .
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
O1 Os01 N1 79.64(10) . . ?
N4 Os01 O1 172.17(10) . . ?
N4 Os01 N6 97.72(12) . . ?
N4 Os01 N1 104.45(11) . . ?
N4 Os01 N5 90.94(11) . . ?
N4 Os01 N3 78.53(12) . . ?
N6 Os01 O1 88.33(11) . . ?
N6 Os01 N1 96.57(11) . . ?
N5 Os01 O1 85.36(10) . . ?
N5 Os01 N6 78.68(12) . . ?
N5 Os01 N1 164.42(11) . . ?
N5 Os01 N3 100.71(12) . . ?
N3 Os01 O1 95.36(11) . . ?
N3 Os01 N6 176.21(11) . . ?
N3 Os01 N1 84.98(11) . . ?
C1 O1 Os01 114.4(2) . . ?
C17 N4 Os01 116.9(2) . . ?
C21 N4 Os01 125.5(3) . . ?
C21 N4 C17 117.6(3) . . ?
C27 N6 Os01 115.5(3) . . ?
C31 N6 Os01 125.6(3) . . ?
C31 N6 C27 118.8(3) . . ?
C4 N1 Os01 149.8(2) . . ?
C2 N1 Os01 107.2(2) . . ?
C2 N1 C4 102.6(3) . . ?
C4 N2 C3 103.8(3) . . ?
C22 N5 Os01 125.3(3) . . ?
C22 N5 C26 118.6(3) . . ?
C26 N5 Os01 115.8(2) . . ?
C16 N3 Os01 115.9(2) . . ?
C12 N3 Os01 126.1(3) . . ?
C12 N3 C16 117.7(3) . . ?
N2 C3 C1 133.4(3) . 2_656 ?
N2 C3 C2 109.3(3) . . ?
C2 C3 C1 117.3(3) . 2_656 ?
O1 C1 C3 129.0(3) . 2_656 ?
O1 C1 C2 117.2(3) . . ?
C2 C1 C3 113.8(3) . 2_656 ?
N1 C4 C5 124.8(3) . . ?
N2 C4 N1 114.3(3) . . ?
N2 C4 C5 121.0(3) . . ?
N1 C2 C3 110.0(3) . . ?
N1 C2 C1 121.1(3) . . ?
C3 C2 C1 128.9(3) . . ?
N4 C17 C16 113.9(3) . . ?
N4 C17 C18 121.4(4) . . ?
C18 C17 C16 124.7(4) . . ?
N4 C21 H21 118.8 . . ?
N4 C21 C20 122.4(4) . . ?
C20 C21 H21 118.8 . . ?
N5 C22 H22 119.0 . . ?
N5 C22 C23 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 C10 118.3(4) . . ?
C10 C5 C4 119.2(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.4(4) . . ?
N5 C26 C27 114.8(3) . . ?
N5 C26 C25 120.8(4) . . ?
C25 C26 C27 124.4(4) . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N6 C27 C26 114.2(3) . . ?
N6 C27 C28 120.6(4) . . ?
C28 C27 C26 125.2(4) . . ?
N3 C16 C17 114.3(3) . . ?
N3 C16 C15 121.8(4) . . ?
C15 C16 C17 123.9(4) . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
N3 C12 H12 118.7 . . ?
N3 C12 C13 122.6(4) . . ?
C13 C12 H12 118.7 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.1(4) . . ?
C31 C30 H30 120.5 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.7(4) . . ?
C9 C10 H10 119.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C7 C8 C9 117.9(4) . . ?
C7 C8 C11 121.4(4) . . ?
C9 C8 C11 120.6(5) . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.1(4) . . ?
C13 C14 H14 120.5 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H15 120.4 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N6 C31 C30 122.5(4) . . ?
N6 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C10 C9 C8 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 Cl1 O5 112.4(3) . . ?
O3 Cl1 O2 108.5(4) . . ?
O4 Cl1 O5 109.2(4) . . ?
O4 Cl1 O3 110.0(4) . . ?
O4 Cl1 O2 108.2(5) . . ?
O2 Cl1 O5 108.5(3) . . ?
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 O1 2.093(2) . ?
Os01 N4 2.031(3) . ?
Os01 N6 2.059(3) . ?
Os01 N1 2.150(3) . ?
Os01 N5 2.032(3) . ?
Os01 N3 2.057(3) . ?
O1 C1 1.274(4) . ?
N4 C17 1.371(5) . ?
N4 C21 1.359(5) . ?
N6 C27 1.365(5) . ?
N6 C31 1.351(5) . ?
N1 C4 1.382(4) . ?
N1 C2 1.363(4) . ?
N2 C3 1.363(4) . ?
N2 C4 1.351(5) . ?
N5 C22 1.344(5) . ?
N5 C26 1.372(5) . ?
N3 C16 1.367(5) . ?
N3 C12 1.346(5) . ?
C3 C1 1.440(5) 2_656 ?
C3 C2 1.379(5) . ?
C1 C2 1.431(5) . ?
C4 C5 1.469(5) . ?
C17 C16 1.471(5) . ?
C17 C18 1.388(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.370(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(6) . ?
C5 C6 1.389(5) . ?
C5 C10 1.394(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(6) . ?
C7 C8 1.380(7) . ?
C26 C27 1.458(6) . ?
C26 C25 1.391(6) . ?
C6 H6 0.9500 . ?
C27 C28 1.383(6) . ?
C16 C15 1.384(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.369(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.371(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.372(7) . ?
C30 C31 1.376(6) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.376(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(7) . ?
C8 C9 1.390(7) . ?
C8 C11 1.524(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(6) . ?
C14 C13 1.378(7) . ?
C15 H15 0.9500 . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Cl1 O5 1.427(4) . ?
Cl1 O3 1.399(4) . ?
Cl1 O4 1.358(5) . ?
Cl1 O2 1.420(5) . ?
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
Os01 O1 C1 C3 -173.7(3) . . . 2_656 ?
Os01 O1 C1 C2 4.8(4) . . . . ?
Os01 N4 C17 C16 4.8(4) . . . . ?
Os01 N4 C17 C18 -176.5(3) . . . . ?
Os01 N4 C21 C20 179.2(3) . . . . ?
Os01 N6 C27 C26 -6.7(4) . . . . ?
Os01 N6 C27 C28 174.5(3) . . . . ?
Os01 N6 C31 C30 -176.4(3) . . . . ?
Os01 N1 C4 N2 -170.0(3) . . . . ?
Os01 N1 C4 C5 9.3(7) . . . . ?
Os01 N1 C2 C3 174.5(2) . . . . ?
Os01 N1 C2 C1 -6.0(4) . . . . ?
Os01 N5 C22 C23 174.5(3) . . . . ?
Os01 N5 C26 C27 7.7(4) . . . . ?
Os01 N5 C26 C25 -172.9(3) . . . . ?
Os01 N3 C16 C17 -6.2(4) . . . . ?
Os01 N3 C16 C15 175.9(3) . . . . ?
Os01 N3 C12 C13 -173.4(3) . . . . ?
O1 C1 C2 N1 1.2(5) . . . . ?
O1 C1 C2 C3 -179.4(3) . . . . ?
N4 C17 C16 N3 1.0(5) . . . . ?
N4 C17 C16 C15 178.8(4) . . . . ?
N4 C17 C18 C19 -3.4(6) . . . . ?
N4 C21 C20 C19 -1.4(6) . . . . ?
N6 C27 C28 C29 1.7(7) . . . . ?
N1 C4 C5 C6 18.4(6) . . . . ?
N1 C4 C5 C10 -160.7(4) . . . . ?
N2 C3 C2 N1 0.4(4) . . . . ?
N2 C3 C2 C1 -179.0(3) . . . . ?
N2 C4 C5 C6 -162.3(4) . . . . ?
N2 C4 C5 C10 18.6(6) . . . . ?
N5 C22 C23 C24 -2.1(6) . . . . ?
N5 C26 C27 N6 -0.6(5) . . . . ?
N5 C26 C27 C28 178.1(4) . . . . ?
N5 C26 C25 C24 -2.2(6) . . . . ?
N3 C16 C15 C14 -2.2(6) . . . . ?
N3 C12 C13 C14 -1.4(7) . . . . ?
C3 N2 C4 N1 -0.3(4) . . . . ?
C3 N2 C4 C5 -179.6(3) . . . . ?
C3 C1 C2 N1 179.9(3) 2_656 . . . ?
C3 C1 C2 C3 -0.7(6) 2_656 . . . ?
C1 C3 C2 N1 -179.8(3) 2_656 . . . ?
C1 C3 C2 C1 0.7(6) 2_656 . . . ?
C4 N1 C2 C3 -0.6(4) . . . . ?
C4 N1 C2 C1 178.9(3) . . . . ?
C4 N2 C3 C1 -179.7(4) . . . 2_656 ?
C4 N2 C3 C2 -0.1(4) . . . . ?
C4 C5 C6 C7 -177.2(4) . . . . ?
C4 C5 C10 C9 177.3(6) . . . . ?
C2 N1 C4 N2 0.5(4) . . . . ?
C2 N1 C4 C5 179.9(3) . . . . ?
C17 N4 C21 C20 -4.1(5) . . . . ?
C17 C16 C15 C14 -180.0(4) . . . . ?
C21 N4 C17 C16 -172.2(3) . . . . ?
C21 N4 C17 C18 6.5(5) . . . . ?
C21 C20 C19 C18 4.5(6) . . . . ?
C22 N5 C26 C27 -178.1(3) . . . . ?
C22 N5 C26 C25 1.3(5) . . . . ?
C22 C23 C24 C25 1.1(7) . . . . ?
C5 C10 C9 C8 0.8(12) . . . . ?
C7 C8 C9 C10 0.3(12) . . . . ?
C26 N5 C22 C23 0.9(5) . . . . ?
C26 C27 C28 C29 -176.9(4) . . . . ?
C26 C25 C24 C23 1.0(7) . . . . ?
C6 C5 C10 C9 -1.9(9) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
C6 C7 C8 C11 176.4(6) . . . . ?
C27 N6 C31 C30 0.3(6) . . . . ?
C27 C26 C25 C24 177.1(4) . . . . ?
C27 C28 C29 C30 1.2(7) . . . . ?
C16 N3 C12 C13 0.3(6) . . . . ?
C16 C17 C18 C19 175.1(4) . . . . ?
C20 C19 C18 C17 -2.2(6) . . . . ?
C12 N3 C16 C17 179.5(3) . . . . ?
C12 N3 C16 C15 1.5(5) . . . . ?
C25 C26 C27 N6 -180.0(4) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C18 C17 C16 N3 -177.7(4) . . . . ?
C18 C17 C16 C15 0.2(6) . . . . ?
C10 C5 C6 C7 2.0(7) . . . . ?
C8 C7 C6 C5 -1.0(8) . . . . ?
C15 C14 C13 C12 0.7(7) . . . . ?
C29 C30 C31 N6 2.6(6) . . . . ?
C31 N6 C27 C26 176.3(3) . . . . ?
C31 N6 C27 C28 -2.5(6) . . . . ?
C31 C30 C29 C28 -3.3(7) . . . . ?
C13 C14 C15 C16 1.1(7) . . . . ?
C11 C8 C9 C10 -176.3(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.113 0.110 0.267 90.5 30.0 ?
2 -0.113 -0.110 0.733 90.5 24.3 ?
