#------------------------------------------------------------------------------
#$Date: 2022-08-17 01:50:33 +0300 (Wed, 17 Aug 2022) $
#$Revision: 277266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710992.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_7710992
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         'C42 H36 Co1 N3 O3 S6'
_chemical_formula_sum            'C42 H36 Co N3 O3 S6'
_chemical_formula_weight         882.03
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-11-16
_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                   13.9005(7)
_cell_length_b                   13.9005(7)
_cell_length_c                   37.791(2)
_cell_measurement_reflns_used    3651
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2130
_cell_measurement_theta_min      2.7340
_cell_volume                     6323.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (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
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  -7.00   0.50   50.00    --   -9.10 -60.00 150.00  144
  2  ω    -43.00  79.00   0.50   50.00    --   -9.10  57.00 120.00  244
  3  ω    -27.00   0.00   0.50   50.00    --   -9.10 -60.00 -30.00   54
  4  ω     55.00  80.00   0.50   50.00    --   -9.10  60.00  30.00   50
  5  ω    -18.00  20.00   0.50   50.00    --   -9.10 -57.00 150.00   76
  6  ω    -98.00  24.00   0.50   50.00    --   -9.10 -60.00 -60.00  244
  7  ω    -98.00  52.00   0.50   50.00    --   -9.10 -19.00 -30.00  300
;
_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       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173121000
_diffrn_orient_matrix_UB_12      0.0384230000
_diffrn_orient_matrix_UB_13      -0.0046673000
_diffrn_orient_matrix_UB_21      -0.0221796000
_diffrn_orient_matrix_UB_22      -0.0045908000
_diffrn_orient_matrix_UB_23      0.0172274000
_diffrn_orient_matrix_UB_31      0.0517685000
_diffrn_orient_matrix_UB_32      0.0443827000
_diffrn_orient_matrix_UB_33      0.0058395000
_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  0.0959
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            29688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.741
_diffrn_source                   'Rotating Anode'
_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    0.746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       'brown, opaque blade'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3225
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0596
_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)+(0.0813P)²+21.1956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2145
_reflns_number_total             3225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01767a2.cif
_cod_data_source_block           Compound_3e
_cod_original_cell_volume        6323.8(7)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7710992
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C42 H39 N3 O3 CoS6'
_chemical_oxdiff_usercomment     JCS_117
_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.
;
_reflns_odcompleteness_completeness 99.91
_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. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.01
Uanis(O1A) = Uanis(O1B)
3. Others
 Sof(O1B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(1)
 Sof(O1A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C3B(H3B), C4B(H4B), C5B(H5B),
 C7B(H7B), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
4.b Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_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 2.403
_oxdiff_exptl_absorpt_empirical_full_min 0.354
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.333333 0.666667 0.74513(2) 0.0310(3) Uani 1 3 d S T P . .
S1 S 0.33163(9) 0.52209(9) 0.77475(3) 0.0403(3) Uani 1 1 d . . . . .
S2 S 0.22187(8) 0.51815(8) 0.71188(3) 0.0393(3) Uani 1 1 d . . . . .
O1A O 0.3867(8) 0.1204(9) 0.76560(19) 0.105(3) Uani 0.642(7) 1 d . . P A 1
O1B O 0.4569(15) 0.2172(16) 0.7758(4) 0.105(3) Uani 0.358(7) 1 d . U P A 2
N1 N 0.2123(3) 0.3334(3) 0.73660(8) 0.0368(7) Uani 1 1 d . . . . .
C1 C 0.2496(3) 0.4424(3) 0.74091(10) 0.0333(8) Uani 1 1 d . . . . .
C2 C 0.2351(3) 0.2699(3) 0.76202(10) 0.0383(9) Uani 1 1 d . . . . .
C3A C 0.1911(9) 0.2532(9) 0.7957(3) 0.055(2) Uani 0.642(7) 1 d . . P A 1
H3A H 0.148389 0.286247 0.802478 0.066 Uiso 0.642(7) 1 calc R U P A 1
C4A C 0.2090(10) 0.1882(9) 0.8195(3) 0.061(3) Uani 0.642(7) 1 d . . P A 1
H4A H 0.176239 0.171109 0.842396 0.073 Uiso 0.642(7) 1 calc R U P A 1
C5A C 0.283(2) 0.147(2) 0.8069(7) 0.058(7) Uani 0.642(7) 1 d . . P A 1
H5A H 0.300914 0.106182 0.823200 0.069 Uiso 0.642(7) 1 calc R U P A 1
C6A C 0.3222(12) 0.1613(9) 0.7775(3) 0.046(3) Uani 0.642(7) 1 d . . P A 1
C7A C 0.3034(9) 0.2244(8) 0.7536(3) 0.042(2) Uani 0.642(7) 1 d . . P A 1
H7A H 0.336987 0.237726 0.730866 0.050 Uiso 0.642(7) 1 calc R U P A 1
C8A C 0.4062(12) 0.0499(12) 0.7901(3) 0.100(4) Uani 0.642(7) 1 d . U P A 1
H8AA H 0.451408 0.023380 0.778383 0.150 Uiso 0.642(7) 1 calc R U P A 1
H8AB H 0.334811 -0.013718 0.797170 0.150 Uiso 0.642(7) 1 calc R U P A 1
H8AC H 0.445264 0.093145 0.811119 0.150 Uiso 0.642(7) 1 calc R U P A 1
C3B C 0.1503(14) 0.1944(16) 0.7846(5) 0.062(5) Uani 0.358(7) 1 d . . P A 2
H3B H 0.078694 0.187285 0.784691 0.074 Uiso 0.358(7) 1 calc R U P A 2
C4B C 0.1756(18) 0.1324(16) 0.8061(5) 0.060(5) Uani 0.358(7) 1 d . . P A 2
H4B H 0.115719 0.082113 0.820670 0.073 Uiso 0.358(7) 1 calc R U P A 2
C5B C 0.261(4) 0.129(4) 0.8103(10) 0.037(6) Uani 0.358(7) 1 d . . P A 2
H5B H 0.272200 0.086702 0.827831 0.044 Uiso 0.358(7) 1 calc R U P A 2
C6B C 0.353(2) 0.2103(17) 0.7807(8) 0.059(6) Uani 0.358(7) 1 d . . P A 2
C7B C 0.3292(17) 0.2759(13) 0.7589(5) 0.049(5) Uani 0.358(7) 1 d . . P A 2
H7B H 0.381764 0.324156 0.741950 0.059 Uiso 0.358(7) 1 calc R U P A 2
C8B C 0.486(2) 0.141(2) 0.7938(7) 0.117(9) Uani 0.358(7) 1 d . . P A 2
H8BA H 0.513360 0.108360 0.776341 0.176 Uiso 0.358(7) 1 calc R U P A 2
H8BB H 0.419470 0.081584 0.805388 0.176 Uiso 0.358(7) 1 calc R U P A 2
H8BC H 0.543303 0.181903 0.811528 0.176 Uiso 0.358(7) 1 calc R U P A 2
C9 C 0.1522(3) 0.2780(3) 0.70477(11) 0.0406(9) Uani 1 1 d . . . . .
C10 C 0.0413(4) 0.1991(4) 0.70696(15) 0.0653(14) Uani 1 1 d . . . . .
H10 H 0.003934 0.181828 0.729097 0.078 Uiso 1 1 calc R U . . .
C11 C -0.0149(5) 0.1453(5) 0.67648(18) 0.0767(17) Uani 1 1 d . . . . .
H11 H -0.091216 0.090010 0.677615 0.092 Uiso 1 1 calc R U . . .
C12 C 0.0392(5) 0.1716(4) 0.64481(16) 0.0714(17) Uani 1 1 d . . . . .
H12 H -0.000465 0.134744 0.624002 0.086 Uiso 1 1 calc R U . . .
C13 C 0.1501(5) 0.2505(4) 0.64230(13) 0.0642(14) Uani 1 1 d . . . . .
H13 H 0.186663 0.268105 0.620027 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2077(4) 0.3041(3) 0.67290(11) 0.0470(10) Uani 1 1 d . . . . .
H14 H 0.284469 0.358027 0.671826 0.056 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'
O O 0.0106 0.0060 '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 98.14(4) 2_665 . ?
S1 Co1 S1 98.14(4) 3_565 2_665 ?
S1 Co1 S1 98.14(4) 3_565 . ?
S2 Co1 S1 76.54(4) . . ?
S2 Co1 S1 166.82(4) 3_565 . ?
S2 Co1 S1 76.53(4) 3_565 3_565 ?
S2 Co1 S1 94.58(4) . 3_565 ?
S2 Co1 S1 94.57(4) 3_565 2_665 ?
S2 Co1 S1 76.53(4) 2_665 2_665 ?
S2 Co1 S1 94.57(4) 2_665 . ?
S2 Co1 S1 166.82(4) 2_665 3_565 ?
S2 Co1 S1 166.82(4) . 2_665 ?
S2 Co1 S2 91.74(4) 2_665 . ?
S2 Co1 S2 91.74(4) 3_565 2_665 ?
S2 Co1 S2 91.74(4) 3_565 . ?
C1 S1 Co1 85.04(13) . . ?
C1 S2 Co1 86.67(13) . . ?
C6A O1A C8A 116.8(9) . . ?
C6B O1B C8B 121.8(18) . . ?
C1 N1 C2 122.0(3) . . ?
C1 N1 C9 119.7(3) . . ?
C2 N1 C9 118.2(3) . . ?
S2 C1 S1 111.6(2) . . ?
N1 C1 S1 125.5(3) . . ?
N1 C1 S2 122.9(3) . . ?
C3A C2 N1 120.1(5) . . ?
C3A C2 C7A 118.2(6) . . ?
C7A C2 N1 121.7(5) . . ?
C3B C2 N1 120.1(8) . . ?
C7B C2 N1 115.5(8) . . ?
C7B C2 C3B 123.7(10) . . ?
C2 C3A H3A 120.0 . . ?
C2 C3A C4A 120.0(8) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 122.3 . . ?
C3A C4A C5A 115.4(12) . . ?
C5A C4A H4A 122.3 . . ?
C4A C5A H5A 117.5 . . ?
C6A C5A C4A 125(2) . . ?
C6A C5A H5A 117.5 . . ?
O1A C6A C7A 115.1(10) . . ?
C5A C6A O1A 125.0(15) . . ?
C5A C6A C7A 119.8(16) . . ?
C2 C7A H7A 119.3 . . ?
C6A C7A C2 121.4(9) . . ?
C6A C7A H7A 119.3 . . ?
O1A C8A H8AA 109.5 . . ?
O1A C8A H8AB 109.5 . . ?
O1A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C2 C3B H3B 121.6 . . ?
C4B C3B C2 116.9(15) . . ?
C4B C3B H3B 121.6 . . ?
C3B C4B H4B 114.0 . . ?
C5B C4B C3B 132(3) . . ?
C5B C4B H4B 114.0 . . ?
C4B C5B H5B 125.6 . . ?
C4B C5B C6B 109(3) . . ?
C6B C5B H5B 125.6 . . ?
O1B C6B C5B 124(3) . . ?
C7B C6B O1B 117(2) . . ?
C7B C6B C5B 120(3) . . ?
C2 C7B C6B 118.5(18) . . ?
C2 C7B H7B 120.8 . . ?
C6B C7B H7B 120.8 . . ?
O1B C8B H8BA 109.5 . . ?
O1B C8B H8BB 109.5 . . ?
O1B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C10 C9 N1 119.5(4) . . ?
C10 C9 C14 121.3(4) . . ?
C14 C9 N1 119.2(4) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(5) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(5) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 119.3(5) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
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 2.2901(11) 3_565 ?
Co1 S1 2.2901(11) 2_665 ?
Co1 S1 2.2901(11) . ?
Co1 S2 2.2457(11) 3_565 ?
Co1 S2 2.2458(11) . ?
Co1 S2 2.2457(11) 2_665 ?
S1 C1 1.703(4) . ?
S2 C1 1.693(4) . ?
O1A C6A 1.357(15) . ?
O1A C8A 1.468(12) . ?
O1B C6B 1.41(3) . ?
O1B C8B 1.47(2) . ?
N1 C1 1.344(5) . ?
N1 C2 1.443(5) . ?
N1 C9 1.447(5) . ?
C2 C3A 1.380(10) . ?
C2 C7A 1.416(11) . ?
C2 C3B 1.408(16) . ?
C2 C7B 1.27(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.385(14) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.48(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.21(3) . ?
C6A C7A 1.373(17) . ?
C7A H7A 0.9500 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.35(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.22(5) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.65(5) . ?
C6B C7B 1.39(3) . ?
C7B H7B 0.9500 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9 C10 1.377(6) . ?
C9 C14 1.377(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(7) . ?
C14 H14 0.9500 . ?
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 S2 -2.93(18) . . . . ?
Co1 S1 C1 N1 175.7(3) . . . . ?
Co1 S2 C1 S1 2.98(18) . . . . ?
Co1 S2 C1 N1 -175.7(3) . . . . ?
O1A C6A C7A C2 178.2(9) . . . . ?
O1B C6B C7B C2 178.5(17) . . . . ?
N1 C2 C3A C4A 177.2(8) . . . . ?
N1 C2 C7A C6A -178.1(8) . . . . ?
N1 C2 C3B C4B 175.8(14) . . . . ?
N1 C2 C7B C6B -175.2(15) . . . . ?
N1 C9 C10 C11 -179.0(5) . . . . ?
N1 C9 C14 C13 179.8(4) . . . . ?
C1 N1 C2 C3A 65.9(7) . . . . ?
C1 N1 C2 C7A -113.3(6) . . . . ?
C1 N1 C2 C3B 106.5(12) . . . . ?
C1 N1 C2 C7B -82.8(11) . . . . ?
C1 N1 C9 C10 -112.9(5) . . . . ?
C1 N1 C9 C14 68.1(5) . . . . ?
C2 N1 C1 S1 2.8(5) . . . . ?
C2 N1 C1 S2 -178.8(3) . . . . ?
C2 N1 C9 C10 70.3(5) . . . . ?
C2 N1 C9 C14 -108.7(4) . . . . ?
C2 C3A C4A C5A 4.0(18) . . . . ?
C2 C3B C4B C5B 1(4) . . . . ?
C3A C2 C7A C6A 2.6(13) . . . . ?
C3A C4A C5A C6A -4(3) . . . . ?
C4A C5A C6A O1A -177.5(16) . . . . ?
C4A C5A C6A C7A 3(3) . . . . ?
C5A C6A C7A C2 -3(2) . . . . ?
C7A C2 C3A C4A -3.5(13) . . . . ?
C8A O1A C6A C5A 2(2) . . . . ?
C8A O1A C6A C7A -178.3(11) . . . . ?
C3B C2 C7B C6B -5(3) . . . . ?
C3B C4B C5B C6B -6(5) . . . . ?
C4B C5B C6B O1B -173(2) . . . . ?
C4B C5B C6B C7B 6(4) . . . . ?
C5B C6B C7B C2 -1(3) . . . . ?
C7B C2 C3B C4B 6(3) . . . . ?
C8B O1B C6B C5B 8(4) . . . . ?
C8B O1B C6B C7B -171(2) . . . . ?
C9 N1 C1 S1 -173.9(3) . . . . ?
C9 N1 C1 S2 4.5(5) . . . . ?
C9 N1 C2 C3A -117.3(7) . . . . ?
C9 N1 C2 C7A 63.4(7) . . . . ?
C9 N1 C2 C3B -76.7(12) . . . . ?
C9 N1 C2 C7B 93.9(11) . . . . ?
C9 C10 C11 C12 -0.8(9) . . . . ?
C10 C9 C14 C13 0.8(7) . . . . ?
C10 C11 C12 C13 0.7(9) . . . . ?
C11 C12 C13 C14 0.1(8) . . . . ?
C12 C13 C14 C9 -0.8(7) . . . . ?
C14 C9 C10 C11 0.0(8) . . . . ?
