#------------------------------------------------------------------------------
#$Date: 2022-08-17 01:50:33 +0300 (Wed, 17 Aug 2022) $
#$Revision: 277266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710993.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_7710993
loop_
_publ_author_name
'Sarker, Jagodish C.'
'Nash, Rosie'
'Boonrungsiman, Suwimon'
'Pugh, David'
'Hogarth, Graeme'
_publ_section_title
;
 Diaryl dithiocarbamates: synthesis, oxidation to thiuram disulfides,
 Co(iii) complexes [Co(S2CNAr2)3] and their use as single source
 precursors to CoS2
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01767A
_journal_year                    2022
_chemical_formula_moiety         'C45 H42 Co1 N3 S6'
_chemical_formula_sum            'C45 H42 Co N3 S6'
_chemical_formula_weight         876.10
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-05-27 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.6733(3)
_cell_length_b                   15.6733(3)
_cell_length_c                   32.6686(7)
_cell_measurement_reflns_used    22529
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7720
_cell_measurement_theta_min      1.9430
_cell_volume                     6950.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  23.00   0.50    6.00    --  -14.40 -57.00 112.00  254
  2  ω    -12.00  13.00   0.50    6.00    --  -14.40  58.00 -78.00   50
  3  ω    -50.00  73.00   0.50    6.00    --  -14.40  60.00 -60.00  246
  4  ω    -50.00  38.00   0.50    6.00    --  -14.40  57.00-105.00  176
  5  ω     40.00  68.00   0.50    6.00    --  -14.40  57.00-120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112094000
_diffrn_orient_matrix_UB_12      -0.0353699000
_diffrn_orient_matrix_UB_13      0.0156797000
_diffrn_orient_matrix_UB_21      -0.0456229000
_diffrn_orient_matrix_UB_22      -0.0018983000
_diffrn_orient_matrix_UB_23      0.0034862000
_diffrn_orient_matrix_UB_31      -0.0228535000
_diffrn_orient_matrix_UB_32      -0.0383482000
_diffrn_orient_matrix_UB_33      -0.0146159000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            63142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         1.625
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0454
_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)+(0.0599P)²+5.6179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4541
_reflns_number_total             5336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01767a2.cif
_cod_data_source_block           Compound_3b
_cod_original_cell_volume        6950.0(3)
_cod_database_code               7710993
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C45 H42 N3 S6 Co'
_chemical_oxdiff_usercomment     JCS_5
_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   0.974
_shelx_estimated_absorpt_t_min   0.871
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C)
;
_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 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.736
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Co1 Co 0.666667 0.333333 0.46170(2) 0.03076(13) Uani 1 3 d S T P . .
S1 S 0.53134(4) 0.27236(5) 0.50037(2) 0.04411(16) Uani 1 1 d . . . . .
N1 N 0.39476(14) 0.30310(15) 0.46606(6) 0.0388(4) Uani 1 1 d . . . . .
C1 C 0.48485(16) 0.31311(16) 0.46377(7) 0.0357(5) Uani 1 1 d . . . . .
S2 S 0.56622(4) 0.36991(4) 0.42503(2) 0.03810(15) Uani 1 1 d . . . . .
C2 C 0.33792(17) 0.26729(19) 0.50338(7) 0.0389(5) Uani 1 1 d . . . . .
C3 C 0.35484(19) 0.3315(2) 0.53525(7) 0.0484(6) Uani 1 1 d . . . . .
H3 H 0.404684 0.398753 0.533184 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2978(2) 0.2963(2) 0.57051(7) 0.0522(7) Uani 1 1 d . . . . .
H4 H 0.309391 0.339925 0.592705 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2250(2) 0.1995(2) 0.57371(7) 0.0472(6) Uani 1 1 d . . . . .
C6 C 0.2097(2) 0.1357(2) 0.54141(7) 0.0449(6) Uani 1 1 d . . . . .
H6 H 0.160080 0.068327 0.543501 0.054 Uiso 1 1 calc R U . . .
C7 C 0.26629(18) 0.16949(18) 0.50608(7) 0.0395(5) Uani 1 1 d . . . . .
H7 H 0.255730 0.125702 0.484060 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1611(3) 0.1620(3) 0.61180(8) 0.0636(9) Uani 1 1 d . . . . .
H8A H 0.190164 0.211432 0.633571 0.095 Uiso 1 1 calc R U . . .
H8B H 0.157206 0.100555 0.620879 0.095 Uiso 1 1 calc R U . . .
H8C H 0.094845 0.149896 0.605519 0.095 Uiso 1 1 calc R U . . .
C9 C 0.34880(16) 0.32117(19) 0.43165(7) 0.0390(5) Uani 1 1 d . . . . .
C10 C 0.32266(17) 0.26093(18) 0.39768(7) 0.0422(5) Uani 1 1 d . . . . .
H10 H 0.338698 0.210033 0.396199 0.051 Uiso 1 1 calc R U . . .
C11 C 0.27304(18) 0.27507(19) 0.36583(8) 0.0457(6) Uani 1 1 d . . . . .
H11 H 0.255094 0.233429 0.342493 0.055 Uiso 1 1 calc R U . . .
C12 C 0.24897(18) 0.3489(2) 0.36731(8) 0.0469(6) Uani 1 1 d . . . . .
C13 C 0.2756(2) 0.4082(2) 0.40178(8) 0.0506(6) Uani 1 1 d . . . . .
H13 H 0.259322 0.458920 0.403464 0.061 Uiso 1 1 calc R U . . .
C14 C 0.32577(19) 0.3949(2) 0.43392(8) 0.0466(6) Uani 1 1 d . . . . .
H14 H 0.344009 0.436380 0.457301 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1952(2) 0.3652(3) 0.33276(9) 0.0614(8) Uani 1 1 d . . . . .
H15A H 0.242913 0.416265 0.314430 0.092 Uiso 1 1 calc R U . . .
H15B H 0.150578 0.386237 0.343891 0.092 Uiso 1 1 calc R U . . .
H15C H 0.157032 0.303656 0.317476 0.092 Uiso 1 1 calc R U . . .
Co2 Co 0.000000 0.000000 0.250000 0.03185(17) Uani 1 6 d S T P . .
N2 N 0.2987(2) 0.14935(11) 0.250000 0.0436(7) Uani 1 2 d S T P . .
S3 S 0.12953(4) 0.01478(5) 0.28557(2) 0.04087(16) Uani 1 1 d . . . . .
C16 C 0.1997(2) 0.09987(12) 0.250000 0.0371(7) Uani 1 2 d S T P . .
C17 C 0.35253(17) 0.11386(19) 0.27318(7) 0.0408(5) Uani 1 1 d . . . . .
C18 C 0.34044(19) 0.0225(2) 0.26399(7) 0.0455(6) Uani 1 1 d . . . . .
H18 H 0.296261 -0.016383 0.242923 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3923(2) -0.0120(2) 0.28532(8) 0.0500(6) Uani 1 1 d . . . . .
H19 H 0.384020 -0.074773 0.278729 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4562(2) 0.0429(2) 0.31620(9) 0.0558(7) Uani 1 1 d . . . . .
C21 C 0.4675(2) 0.1348(2) 0.32520(9) 0.0604(8) Uani 1 1 d . . . . .
H21 H 0.511291 0.173522 0.346390 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4160(2) 0.1706(2) 0.30384(8) 0.0500(6) Uani 1 1 d . . . . .
H22 H 0.424132 0.233371 0.310190 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5126(3) 0.0036(3) 0.33940(13) 0.0906(13) Uani 1 1 d . . . . .
H23A H 0.482057 -0.020488 0.366241 0.136 Uiso 1 1 calc R U . . .
H23B H 0.580988 0.056408 0.343070 0.136 Uiso 1 1 calc R U . . .
H23C H 0.511468 -0.050540 0.323941 0.136 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
S1 Co1 S1 91.11(3) 2_655 3_665 ?
S1 Co1 S1 91.11(3) 2_655 . ?
S1 Co1 S1 91.11(3) 3_665 . ?
S1 Co1 S2 77.06(2) 2_655 2_655 ?
S1 Co1 S2 77.06(2) . . ?
S1 Co1 S2 164.46(2) 3_665 2_655 ?
S1 Co1 S2 164.46(2) 2_655 . ?
S1 Co1 S2 99.05(2) 2_655 3_665 ?
S1 Co1 S2 99.05(2) . 2_655 ?
S1 Co1 S2 99.05(2) 3_665 . ?
S1 Co1 S2 164.46(2) . 3_665 ?
S1 Co1 S2 77.06(2) 3_665 3_665 ?
S2 Co1 S2 94.68(2) 2_655 . ?
S2 Co1 S2 94.68(2) 3_665 . ?
S2 Co1 S2 94.68(2) 2_655 3_665 ?
C1 S1 Co1 86.24(8) . . ?
C1 N1 C2 119.99(19) . . ?
C1 N1 C9 122.32(19) . . ?
C9 N1 C2 117.59(18) . . ?
S1 C1 S2 111.96(13) . . ?
N1 C1 S1 123.05(17) . . ?
N1 C1 S2 124.97(17) . . ?
C1 S2 Co1 84.73(8) . . ?
C3 C2 N1 119.8(2) . . ?
C7 C2 N1 119.1(2) . . ?
C7 C2 C3 121.1(2) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 C8 120.8(3) . . ?
C6 C5 C8 120.0(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 119.2(2) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 120.0(2) . . ?
C14 C9 N1 119.5(2) . . ?
C14 C9 C10 120.4(2) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C15 121.7(3) . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 C15 120.2(3) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 119.5(2) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S3 Co2 S3 77.13(3) 5 2 ?
S3 Co2 S3 92.32(3) 5 3 ?
S3 Co2 S3 77.12(3) . 6 ?
S3 Co2 S3 95.69(2) . 3 ?
S3 Co2 S3 77.12(3) 3 4 ?
S3 Co2 S3 95.69(2) 5 6 ?
S3 Co2 S3 169.76(3) 2 4 ?
S3 Co2 S3 92.31(3) . 4 ?
S3 Co2 S3 95.69(2) 6 4 ?
S3 Co2 S3 92.32(3) 2 6 ?
S3 Co2 S3 95.69(2) 2 3 ?
S3 Co2 S3 169.76(3) 6 3 ?
S3 Co2 S3 169.76(3) 5 . ?
S3 Co2 S3 95.69(2) 2 . ?
S3 Co2 S3 95.69(2) 5 4 ?
C16 N2 C17 120.57(14) . 6 ?
C16 N2 C17 120.57(14) . . ?
C17 N2 C17 118.9(3) . 6 ?
C16 S3 Co2 85.65(9) . . ?
N2 C16 S3 124.21(9) . 6 ?
N2 C16 S3 124.21(9) . . ?
S3 C16 S3 111.58(19) 6 . ?
C18 C17 N2 119.0(2) . . ?
C22 C17 N2 120.5(2) . . ?
C22 C17 C18 120.5(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 C23 120.3(3) . . ?
C21 C20 C23 121.2(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 119.1(3) . . ?
C17 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Co1 S1 2.2318(7) 2_655 ?
Co1 S1 2.2318(7) 3_665 ?
Co1 S1 2.2319(7) . ?
Co1 S2 2.2682(6) . ?
Co1 S2 2.2681(6) 2_655 ?
Co1 S2 2.2681(6) 3_665 ?
S1 C1 1.684(2) . ?
N1 C1 1.342(3) . ?
N1 C2 1.448(3) . ?
N1 C9 1.438(3) . ?
C1 S2 1.699(2) . ?
C2 C3 1.378(3) . ?
C2 C7 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(4) . ?
C5 C6 1.390(4) . ?
C5 C8 1.519(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.380(3) . ?
C9 C14 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 C13 1.385(4) . ?
C12 C15 1.505(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Co2 S3 2.2484(6) . ?
Co2 S3 2.2485(6) 4 ?
Co2 S3 2.2485(6) 6 ?
Co2 S3 2.2484(6) 5 ?
Co2 S3 2.2484(6) 2 ?
Co2 S3 2.2485(6) 3 ?
N2 C16 1.343(4) . ?
N2 C17 1.437(3) . ?
N2 C17 1.437(3) 6 ?
S3 C16 1.6948(19) . ?
C17 C18 1.380(4) . ?
C17 C22 1.378(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C20 C21 1.393(4) . ?
C20 C23 1.509(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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
Co1 S1 C1 N1 -179.0(2) . . . . ?
Co1 S1 C1 S2 -0.45(11) . . . . ?
S1 C1 S2 Co1 0.45(11) . . . . ?
N1 C1 S2 Co1 179.0(2) . . . . ?
N1 C2 C3 C4 178.4(2) . . . . ?
N1 C2 C7 C6 -178.1(2) . . . . ?
N1 C9 C10 C11 176.0(2) . . . . ?
N1 C9 C14 C13 -175.8(2) . . . . ?
C1 N1 C2 C3 82.5(3) . . . . ?
C1 N1 C2 C7 -98.7(3) . . . . ?
C1 N1 C9 C10 66.0(3) . . . . ?
C1 N1 C9 C14 -118.0(3) . . . . ?
C2 N1 C1 S1 8.1(3) . . . . ?
C2 N1 C1 S2 -170.28(18) . . . . ?
C2 N1 C9 C10 -110.3(2) . . . . ?
C2 N1 C9 C14 65.8(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C2 C7 C6 0.7(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C3 C4 C5 C8 -178.4(2) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C8 C5 C6 C7 178.7(2) . . . . ?
C9 N1 C1 S1 -168.11(19) . . . . ?
C9 N1 C1 S2 13.5(3) . . . . ?
C9 N1 C2 C3 -101.2(3) . . . . ?
C9 N1 C2 C7 77.6(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C10 C11 C12 C15 179.8(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C14 C9 C10 C11 0.0(4) . . . . ?
C15 C12 C13 C14 -179.6(2) . . . . ?
Co2 S3 C16 N2 180.000(0) . . . . ?
Co2 S3 C16 S3 -0.004(0) . . . 6 ?
N2 C17 C18 C19 179.0(2) . . . . ?
N2 C17 C22 C21 -179.2(3) . . . . ?
C16 N2 C17 C18 61.0(2) . . . . ?
C16 N2 C17 C22 -119.6(2) . . . . ?
C17 N2 C16 S3 -161.73(12) 6 . . . ?
C17 N2 C16 S3 18.28(12) 6 . . 6 ?
C17 N2 C16 S3 -161.73(12) . . . 6 ?
C17 N2 C16 S3 18.27(12) . . . . ?
C17 N2 C17 C18 -119.0(2) 6 . . . ?
C17 N2 C17 C22 60.4(2) 6 . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C17 C22 C21 0.1(4) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C18 C19 C20 C23 179.9(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C22 C17 C18 C19 -0.4(4) . . . . ?
C23 C20 C21 C22 179.8(3) . . . . ?
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 0.000 0.000 0.000 27.7 0.0 ?
2 0.000 0.000 0.500 27.7 0.0 ?
3 0.333 0.667 0.250 339.1 23.6 '0.5 CH2Cl2'
4 0.333 0.667 0.750 113.1 0.0 ?
5 0.667 0.333 0.750 339.1 24.6 '0.5 CH2Cl2'
6 0.667 0.333 0.250 113.1 0.0 ?
