data_260117ha_z1493210_0m
_audit_creation_date               2026-01-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number       '2025/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(C120 H120 Co8 O42 S8), 2(C2 H8 N)'
_chemical_formula_sum              'C64 H76 Co4 N2 O21 S4'
_chemical_formula_weight           1573.22
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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'
 'Co' 'Co' -2.3653 3.6143
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             87
_space_group_name_H-M_alt          I4/m
_space_group_name_Hall             '-I 4'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'

_cell_length_a                     16.2763(3)
_cell_length_b                     16.2763(3)
_cell_length_c                     31.0684(11)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       8230.6(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      2372
_cell_measurement_temperature      193.00
_cell_measurement_theta_max        54.11
_cell_measurement_theta_min        5.44
_shelx_estimated_absorpt_T_max     0.579
_shelx_estimated_absorpt_T_min     0.435
_exptl_absorpt_coefficient_mu      7.679
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.6157
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0807 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8176.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.270
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3256
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0835
_diffrn_reflns_av_unetI/netI       0.0682
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -37
_diffrn_reflns_number              18064
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.362
_diffrn_reflns_theta_min           2.844
_diffrn_ambient_temperature        193.00
_diffrn_detector                   CPAD
_diffrn_detector_area_resol_mean   7.41
_diffrn_detector_type              'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'Helios Multi-layer Optic'
_diffrn_radiation_probe            X-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_current             1.1
_diffrn_source_power               0.05500000000000001
_diffrn_source_type                'Incoatec I\ms DIAMOND'
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1983
_reflns_number_total               3836
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.41 (Bruker, 2024)'
_computing_data_collection         'APEX6 V2024.9-1 (Bruker, 2025)'
_computing_data_reduction          'SAINT V8.41 (Bruker, 2024)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.226
_refine_diff_density_min           -0.564
_refine_diff_density_rms           0.125
_refine_ls_extinction_coef         0.0013(2)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_goodness_of_fit_ref     1.141
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       323
_refine_ls_number_reflns           3836
_refine_ls_number_restraints       270
_refine_ls_R_factor_all            0.1672
_refine_ls_R_factor_gt             0.1096
_refine_ls_restrained_S_all        1.160
_refine_ls_shift/su_max            0.005
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3011
_refine_ls_wR_factor_ref           0.3445
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C7 = C9-C7 = C7-C10 = C12-C11 = C13-C12 = C14-C13 = C15-C13
 1.5 with sigma of 0.01
 C7-C4
 1.5 with sigma of 0.01
 O4-C11 = O5-C11 = O6-C14 = O7-C14
 1.25 with sigma of 0.01
 N1-C21 = N1-C22
 1.5 with sigma of 0.01
 C13-C11 = C12-C14
 2.5 with sigma of 0.01
 O4-O5 = O6-O7
 2.2 with sigma of 0.01
 C22-C21
 2.5 with sigma of 0.01
 C9-C10 \\sim C8-C10 \\sim C9-C8
 with sigma of 0.02
 C16-C13 \\sim C20-C13
 with sigma of 0.02
3. Restrained planarity
 C13, C17, C16, C15, C20, C19, C18
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C7A \\sim C8A \\sim C9A \\sim C10A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O4 \\sim O5 \\sim O6 \\sim O7 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C17
\\sim C16 \\sim C15 \\sim C20 \\sim C19 \\sim C18: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C22 \\sim N1 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C22) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Same fragment restrains
{C7A, C8A, C9A, C10A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C7, C8, C9, C10}
6. Others
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Fixed Sof: O4(0.5) O5(0.5) O6(0.5) O7(0.5) C11(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) C13(0.5) H13(0.5) C14(0.5) C17(0.5) H17(0.5) C16(0.5) H16(0.5)
 C15(0.5) C20(0.5) H20(0.5) C19(0.5) H19(0.5) C18(0.5) H18(0.5) N1(0.5)
 H1A(0.5) H1B(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5)
7.a Riding coordinates:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9A(H9AA,H9AB,H9AC)
7.b Ternary CH refined with riding coordinates:
 C13(H13)
7.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), N1(H1A,H1B)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C16(H16), C20(H20), C19(H19), C18(H18)
7.e Fitted hexagon refined as free rotating group:
 C17(C16,C15,C20,C19,C18)
7.f Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8A(H8AA,H8AB,H8AC), C10A(H10D,H10E,H10F), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.40743(9) 0.40748(9) 0.60233(4) 0.0889(7) Uani 1 1 d . . . . .
 S1 S 0.67212(12) 0.32783(12) 0.68251(7) 0.0709(7) Uani 1 1 d . . . . .
 O1 O 0.4999(3) 0.3718(3) 0.64468(14) 0.0648(13) Uani 1 1 d . . . . .
 O2 O 0.6717(4) 0.3283(4) 0.6359(2) 0.099(2) Uani 1 1 d . . . . .
 O3 O 0.7284(3) 0.2718(3) 0.7019(2) 0.0869(17) Uani 1 1 d . . . . .
 O8 O 0.500000 0.500000 0.5798(3) 0.076(3) Uani 1 4 d S T P B .
 C1 C 0.4997(4) 0.3290(4) 0.6803(2) 0.0609(18) Uani 1 1 d . . . . .
 C2 C 0.5735(4) 0.3049(4) 0.7019(3) 0.0648(19) Uani 1 1 d . . . . .
 C3 C 0.5730(5) 0.2632(5) 0.7412(3) 0.084(2) Uani 1 1 d . . . . .
 H3 H 0.623735 0.248314 0.754111 0.101 Uiso 1 1 calc R U . . .
 C4 C 0.5007(5) 0.2431(7) 0.7616(3) 0.103(3) Uani 1 1 d D . . . .
 C5 C 0.4269(5) 0.2644(5) 0.7411(3) 0.087(3) Uani 1 1 d . . . . .
 H5 H 0.376044 0.250742 0.754304 0.104 Uiso 1 1 calc R U . . .
 C6 C 0.4269(4) 0.3045(4) 0.7023(3) 0.0644(19) Uani 1 1 d . . . . .
 C7 C 0.5079(10) 0.1981(12) 0.8043(5) 0.160(6) Uani 0.495(12) 1 d D U P A 1
 C8 C 0.5598(14) 0.1218(14) 0.7970(8) 0.170(7) Uani 0.495(12) 1 d D U P A 1
 H8A H 0.589946 0.108818 0.823502 0.256 Uiso 0.495(12) 1 d R U P A 1
 H8B H 0.523545 0.075791 0.789682 0.256 Uiso 0.495(12) 1 d R U P A 1
 H8C H 0.598865 0.130968 0.773534 0.256 Uiso 0.495(12) 1 d R U P A 1
 C9 C 0.5531(14) 0.2504(15) 0.8364(7) 0.163(7) Uani 0.495(12) 1 d D U P A 1
 H9A H 0.600137 0.276654 0.822350 0.245 Uiso 0.495(12) 1 calc R U P A 1
 H9B H 0.572565 0.215786 0.860136 0.245 Uiso 0.495(12) 1 calc R U P A 1
 H9C H 0.516041 0.292649 0.847689 0.245 Uiso 0.495(12) 1 calc R U P A 1
 C10 C 0.4261(11) 0.1725(18) 0.8229(8) 0.161(7) Uani 0.495(12) 1 d D U P A 1
 H10A H 0.399658 0.220297 0.836128 0.241 Uiso 0.495(12) 1 d R U P A 1
 H10B H 0.390900 0.150830 0.799964 0.241 Uiso 0.495(12) 1 d R U P A 1
 H10C H 0.434724 0.129928 0.844755 0.241 Uiso 0.495(12) 1 d R U P A 1
 C7A C 0.4937(11) 0.1949(14) 0.8057(6) 0.160(6) Uani 0.505(12) 1 d D U P A 2
 C8A C 0.4411(14) 0.1192(15) 0.7973(8) 0.167(7) Uani 0.505(12) 1 d D U P A 2
 H8AA H 0.415068 0.123846 0.768959 0.251 Uiso 0.505(12) 1 calc R U P A 2
 H8AB H 0.398659 0.114875 0.819528 0.251 Uiso 0.505(12) 1 calc R U P A 2
 H8AC H 0.475879 0.070001 0.797987 0.251 Uiso 0.505(12) 1 calc R U P A 2
 C9A C 0.5745(11) 0.1699(17) 0.8245(8) 0.160(7) Uani 0.505(12) 1 d D U P A 2
 H9AA H 0.565333 0.142006 0.851996 0.240 Uiso 0.505(12) 1 d R U P A 2
 H9AB H 0.602745 0.132635 0.804615 0.240 Uiso 0.505(12) 1 d R U P A 2
 H9AC H 0.608468 0.218875 0.829172 0.240 Uiso 0.505(12) 1 d R U P A 2
 C10A C 0.4463(15) 0.2492(15) 0.8361(8) 0.167(7) Uani 0.505(12) 1 d D U P A 2
 H10D H 0.479414 0.297611 0.843315 0.251 Uiso 0.505(12) 1 calc R U P A 2
 H10E H 0.433782 0.218585 0.862492 0.251 Uiso 0.505(12) 1 calc R U P A 2
 H10F H 0.395002 0.266728 0.822437 0.251 Uiso 0.505(12) 1 calc R U P A 2
 O4 O 0.3159(9) 0.4540(6) 0.5567(4) 0.067(3) Uani 0.5 1 d D U P B -1
 O5 O 0.3170(9) 0.5885(6) 0.5639(5) 0.078(4) Uani 0.5 1 d D U P B -1
 O6 O 0.3165(9) 0.4114(6) 0.4362(5) 0.080(4) Uani 0.5 1 d D U P B -1
 O7 O 0.3138(9) 0.5462(6) 0.4428(4) 0.064(3) Uani 0.5 1 d D U P B -1
 C11 C 0.2895(11) 0.5237(8) 0.5478(5) 0.064(4) Uani 0.5 1 d D U P B -1
 C12 C 0.2191(7) 0.5319(9) 0.5177(3) 0.061(3) Uani 0.5 1 d D U P B -1
 H12A H 0.221025 0.587316 0.504568 0.073 Uiso 0.5 1 calc R U P B -1
 H12B H 0.167536 0.528096 0.534451 0.073 Uiso 0.5 1 calc R U P B -1
 C13 C 0.2160(6) 0.4696(9) 0.4823(3) 0.070(3) Uani 0.5 1 d D U P B -1
 H13 H 0.215735 0.413378 0.495225 0.084 Uiso 0.5 1 calc R U P B -1
 C14 C 0.2864(10) 0.4760(8) 0.4512(5) 0.062(4) Uani 0.5 1 d D U P B -1
 C17 C 0.0112(9) 0.4276(10) 0.4287(6) 0.149(5) Uani 0.5 1 d G U P B -1
 H17 H -0.022253 0.381530 0.421983 0.179 Uiso 0.5 1 calc R U P B -1
 C16 C 0.0861(9) 0.4164(8) 0.4493(6) 0.153(5) Uani 0.5 1 d DG U P B -1
 H16 H 0.103896 0.362627 0.456726 0.183 Uiso 0.5 1 calc R U P B -1
 C15 C 0.1350(6) 0.4838(9) 0.4592(4) 0.132(4) Uani 0.5 1 d DG U P B -1
 C20 C 0.1090(9) 0.5625(8) 0.4484(6) 0.160(5) Uani 0.5 1 d DG U P B -1
 H20 H 0.142396 0.608624 0.455095 0.191 Uiso 0.5 1 calc R U P B -1
 C19 C 0.0340(10) 0.5738(9) 0.4277(6) 0.167(6) Uani 0.5 1 d G U P B -1
 H19 H 0.016247 0.627529 0.420352 0.200 Uiso 0.5 1 calc R U P B -1
 C18 C -0.0149(7) 0.5063(12) 0.4179(5) 0.161(5) Uani 0.5 1 d G U P B -1
 H18 H -0.066078 0.513982 0.403795 0.193 Uiso 0.5 1 calc R U P B -1
 N1 N 0.2518(12) 0.2475(12) 0.4540(6) 0.142(6) Uani 0.5 1 d D U P C -1
 H1A H 0.239279 0.250349 0.482531 0.170 Uiso 0.5 1 calc R U P C -1
 H1B H 0.294405 0.282300 0.448872 0.170 Uiso 0.5 1 calc R U P C -1
 C21 C 0.277(2) 0.1613(14) 0.4429(12) 0.208(10) Uani 0.5 1 d D U P C -1
 H21A H 0.313778 0.162272 0.417928 0.312 Uiso 0.5 1 calc R U P C -1
 H21B H 0.228112 0.128667 0.436072 0.312 Uiso 0.5 1 calc R U P C -1
 H21C H 0.305649 0.136619 0.467471 0.312 Uiso 0.5 1 calc R U P C -1
 C22 C 0.1788(15) 0.2736(17) 0.4280(10) 0.180(9) Uani 0.5 1 d D U P C -1
 H22A H 0.186019 0.255892 0.398126 0.270 Uiso 0.5 1 calc R U P C -1
 H22B H 0.173691 0.333553 0.429050 0.270 Uiso 0.5 1 calc R U P C -1
 H22C H 0.129080 0.248433 0.439938 0.270 Uiso 0.5 1 calc R U P C -1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.082(5) . ?
 Co1 O1 2.084(5) 4_565 ?
 Co1 O2 2.100(7) 4_565 ?
 Co1 O8 2.242(3) . ?
 Co1 O4 2.192(13) . ?
 S1 O2 1.447(6) . ?
 S1 O3 1.427(6) . ?
 S1 C2 1.755(7) . ?
 S1 C6 1.768(7) 3_655 ?
 O1 C1 1.307(8) . ?
 C1 C2 1.432(10) . ?
 C1 C6 1.426(10) . ?
 C2 C3 1.395(11) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.376(12) . ?
 C4 C5 1.404(12) . ?
 C4 C7 1.518(9) . ?
 C4 C7A 1.58(2) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.369(11) . ?
 C7 C8 1.520(10) . ?
 C7 C9 1.504(10) . ?
 C7 C10 1.510(9) . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C7A C8A 1.523(14) . ?
 C7A C9A 1.497(13) . ?
 C7A C10A 1.507(13) . ?
 C8A H8AA 0.9800 . ?
 C8A H8AB 0.9800 . ?
 C8A H8AC 0.9800 . ?
 C9A H9AA 0.9800 . ?
 C9A H9AB 0.9800 . ?
 C9A H9AC 0.9800 . ?
 C10A H10D 0.9800 . ?
 C10A H10E 0.9800 . ?
 C10A H10F 0.9800 . ?
 O4 C11 1.244(9) . ?
 O5 C11 1.251(9) . ?
 O6 C14 1.250(9) . ?
 O7 C14 1.253(9) . ?
 C11 C12 1.485(9) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C13 1.496(8) . ?
 C13 H13 1.0000 . ?
 C13 C14 1.503(9) . ?
 C13 C15 1.519(9) . ?
 C17 H17 0.9500 . ?
 C17 C16 1.3900 . ?
 C17 C18 1.3900 . ?
 C16 H16 0.9500 . ?
 C16 C15 1.3900 . ?
 C15 C20 1.3900 . ?
 C20 H20 0.9500 . ?
 C20 C19 1.3900 . ?
 C19 H19 0.9500 . ?
 C19 C18 1.3900 . ?
 C18 H18 0.9500 . ?
 N1 H1A 0.9100 . ?
 N1 H1B 0.9100 . ?
 N1 C21 1.502(10) . ?
 N1 C22 1.497(10) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?

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 Co1 O1 90.2(2) . 4_565 ?
 O1 Co1 O2 87.6(2) . 4_565 ?
 O1 Co1 O2 87.7(2) 4_565 4_565 ?
 O1 Co1 O8 84.2(2) 4_565 . ?
 O1 Co1 O8 84.2(2) . . ?
 O1 Co1 O4 88.2(3) 4_565 . ?
 O1 Co1 O4 175.4(4) . . ?
 O2 Co1 O8 168.4(3) 4_565 . ?
 O2 Co1 O4 96.7(4) 4_565 . ?
 O4 Co1 O8 91.3(4) . . ?
 O2 S1 C2 109.9(4) . . ?
 O2 S1 C6 110.2(4) . 3_655 ?
 O3 S1 O2 115.4(4) . . ?
 O3 S1 C2 107.8(4) . . ?
 O3 S1 C6 107.3(4) . 3_655 ?
 C2 S1 C6 105.7(3) . 3_655 ?
 Co1 O1 Co1 92.6(2) . 3_655 ?
 C1 O1 Co1 133.0(5) . . ?
 C1 O1 Co1 133.2(5) . 3_655 ?
 S1 O2 Co1 120.2(3) . 3_655 ?
 Co1 O8 Co1 143.6(4) 4_565 3_655 ?
 Co1 O8 Co1 84.41(12) . 4_565 ?
 Co1 O8 Co1 84.41(12) 2_665 4_565 ?
 Co1 O8 Co1 143.6(4) 2_665 . ?
 Co1 O8 Co1 84.41(12) . 3_655 ?
 Co1 O8 Co1 84.41(12) 2_665 3_655 ?
 O1 C1 C2 122.8(7) . . ?
 O1 C1 C6 123.9(7) . . ?
 C6 C1 C2 113.2(7) . . ?
 C1 C2 S1 123.2(6) . . ?
 C3 C2 S1 114.2(6) . . ?
 C3 C2 C1 122.6(7) . . ?
 C2 C3 H3 119.2 . . ?
 C4 C3 C2 121.6(8) . . ?
 C4 C3 H3 119.2 . . ?
 C3 C4 C5 117.6(8) . . ?
 C3 C4 C7 116.8(9) . . ?
 C3 C4 C7A 125.4(10) . . ?
 C5 C4 C7 125.5(10) . . ?
 C5 C4 C7A 117.0(9) . . ?
 C4 C5 H5 119.4 . . ?
 C6 C5 C4 121.1(8) . . ?
 C6 C5 H5 119.4 . . ?
 C1 C6 S1 122.0(6) . 4_565 ?
 C5 C6 S1 114.1(6) . 4_565 ?
 C5 C6 C1 123.8(7) . . ?
 C4 C7 C8 108.0(15) . . ?
 C9 C7 C4 110.1(14) . . ?
 C9 C7 C8 106.7(10) . . ?
 C9 C7 C10 109.4(11) . . ?
 C10 C7 C4 113.6(14) . . ?
 C10 C7 C8 108.7(10) . . ?
 C7 C8 H8A 109.3 . . ?
 C7 C8 H8B 108.9 . . ?
 C7 C8 H8C 110.2 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C7 C9 H9A 109.5 . . ?
 C7 C9 H9B 109.5 . . ?
 C7 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C7 C10 H10A 109.2 . . ?
 C7 C10 H10B 109.6 . . ?
 C7 C10 H10C 109.6 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C8A C7A C4 107.1(15) . . ?
 C9A C7A C4 114.2(15) . . ?
 C9A C7A C8A 109.9(12) . . ?
 C9A C7A C10A 111.3(12) . . ?
 C10A C7A C4 106.8(15) . . ?
 C10A C7A C8A 107.2(12) . . ?
 C7A C8A H8AA 109.5 . . ?
 C7A C8A H8AB 109.5 . . ?
 C7A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C7A C9A H9AA 109.4 . . ?
 C7A C9A H9AB 109.5 . . ?
 C7A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 C7A C10A H10D 109.5 . . ?
 C7A C10A H10E 109.5 . . ?
 C7A C10A H10F 109.5 . . ?
 H10D C10A H10E 109.5 . . ?
 H10D C10A H10F 109.5 . . ?
 H10E C10A H10F 109.5 . . ?
 C11 O4 Co1 134.0(8) . . ?
 O4 C11 O5 123.8(10) . . ?
 O4 C11 C12 119.3(11) . . ?
 O5 C11 C12 116.9(12) . . ?
 C11 C12 H12A 108.4 . . ?
 C11 C12 H12B 108.4 . . ?
 C11 C12 C13 115.3(8) . . ?
 H12A C12 H12B 107.5 . . ?
 C13 C12 H12A 108.4 . . ?
 C13 C12 H12B 108.4 . . ?
 C12 C13 H13 109.0 . . ?
 C12 C13 C14 113.6(8) . . ?
 C12 C13 C15 105.9(8) . . ?
 C14 C13 H13 109.0 . . ?
 C14 C13 C15 110.3(10) . . ?
 C15 C13 H13 109.0 . . ?
 O6 C14 O7 123.4(10) . . ?
 O6 C14 C13 118.7(11) . . ?
 O7 C14 C13 117.9(10) . . ?
 C16 C17 H17 120.0 . . ?
 C16 C17 C18 120.0 . . ?
 C18 C17 H17 120.0 . . ?
 C17 C16 H16 120.0 . . ?
 C15 C16 C17 120.0 . . ?
 C15 C16 H16 120.0 . . ?
 C16 C15 C13 118.7(7) . . ?
 C16 C15 C20 120.0 . . ?
 C20 C15 C13 121.3(7) . . ?
 C15 C20 H20 120.0 . . ?
 C19 C20 C15 120.0 . . ?
 C19 C20 H20 120.0 . . ?
 C20 C19 H19 120.0 . . ?
 C18 C19 C20 120.0 . . ?
 C18 C19 H19 120.0 . . ?
 C17 C18 H18 120.0 . . ?
 C19 C18 C17 120.0 . . ?
 C19 C18 H18 120.0 . . ?
 H1A N1 H1B 108.0 . . ?
 C21 N1 H1A 109.4 . . ?
 C21 N1 H1B 109.4 . . ?
 C22 N1 H1A 109.4 . . ?
 C22 N1 H1B 109.4 . . ?
 C22 N1 C21 111.0(10) . . ?
 N1 C21 H21A 109.5 . . ?
 N1 C21 H21B 109.5 . . ?
 N1 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 N1 C22 H22A 109.5 . . ?
 N1 C22 H22B 109.5 . . ?
 N1 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?

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
 Co1 O1 C1 C2 173.4(4) . . . . ?
 Co1 O1 C1 C2 9.2(10) 3_655 . . . ?
 Co1 O1 C1 C6 -9.2(10) . . . . ?
 Co1 O1 C1 C6 -173.4(4) 3_655 . . . ?
 Co1 O4 C11 O5 4(4) . . . . ?
 Co1 O4 C11 C12 -173.2(11) . . . . ?
 S1 C2 C3 C4 177.7(8) . . . . ?
 O1 C1 C2 S1 -1.6(9) . . . . ?
 O1 C1 C2 C3 176.3(7) . . . . ?
 O1 C1 C6 S1 1.6(9) . . . 4_565 ?
 O1 C1 C6 C5 -175.5(7) . . . . ?
 O2 S1 C2 C1 -32.7(7) . . . . ?
 O2 S1 C2 C3 149.2(6) . . . . ?
 O3 S1 O2 Co1 -179.9(3) . . . 3_655 ?
 O3 S1 C2 C1 -159.3(6) . . . . ?
 O3 S1 C2 C3 22.6(7) . . . . ?
 C1 C2 C3 C4 -0.4(13) . . . . ?
 C2 S1 O2 Co1 58.0(5) . . . 3_655 ?
 C2 C1 C6 S1 179.3(5) . . . 4_565 ?
 C2 C1 C6 C5 2.2(10) . . . . ?
 C2 C3 C4 C5 1.5(15) . . . . ?
 C2 C3 C4 C7 -179.7(12) . . . . ?
 C2 C3 C4 C7A 179.0(13) . . . . ?
 C3 C4 C5 C6 -0.7(16) . . . . ?
 C3 C4 C7 C8 -54.8(16) . . . . ?
 C3 C4 C7 C9 61.3(16) . . . . ?
 C3 C4 C7 C10 -175.5(13) . . . . ?
 C3 C4 C7A C8A -122.9(15) . . . . ?
 C3 C4 C7A C9A -1(2) . . . . ?
 C3 C4 C7A C10A 122.6(15) . . . . ?
 C4 C5 C6 S1 -178.6(8) . . . 4_565 ?
 C4 C5 C6 C1 -1.2(14) . . . . ?
 C5 C4 C7 C8 123.9(15) . . . . ?
 C5 C4 C7 C9 -119.9(15) . . . . ?
 C5 C4 C7 C10 3(2) . . . . ?
 C5 C4 C7A C8A 54.7(17) . . . . ?
 C5 C4 C7A C9A 176.6(14) . . . . ?
 C5 C4 C7A C10A -59.9(16) . . . . ?
 C6 S1 O2 Co1 -58.2(5) 3_655 . . 3_655 ?
 C6 S1 C2 C1 86.1(6) 3_655 . . . ?
 C6 S1 C2 C3 -91.9(6) 3_655 . . . ?
 C6 C1 C2 S1 -179.3(5) . . . . ?
 C6 C1 C2 C3 -1.4(10) . . . . ?
 C7 C4 C5 C6 -179.4(13) . . . . ?
 C7A C4 C5 C6 -178.5(12) . . . . ?
 O4 C11 C12 C13 -34(3) . . . . ?
 O5 C11 C12 C13 148.0(19) . . . . ?
 C11 C12 C13 C14 -65.1(16) . . . . ?
 C11 C12 C13 C15 173.6(13) . . . . ?
 C12 C13 C14 O6 142.5(16) . . . . ?
 C12 C13 C14 O7 -35(2) . . . . ?
 C12 C13 C15 C16 -133.9(11) . . . . ?
 C12 C13 C15 C20 45.3(12) . . . . ?
 C13 C15 C20 C19 -179.1(8) . . . . ?
 C14 C13 C15 C16 102.9(12) . . . . ?
 C14 C13 C15 C20 -78.0(12) . . . . ?
 C17 C16 C15 C13 179.2(8) . . . . ?
 C17 C16 C15 C20 0.0 . . . . ?
 C16 C17 C18 C19 0.0 . . . . ?
 C16 C15 C20 C19 0.0 . . . . ?
 C15 C13 C14 O6 -99(2) . . . . ?
 C15 C13 C14 O7 83.7(18) . . . . ?
 C15 C20 C19 C18 0.0 . . . . ?
 C20 C19 C18 C17 0.0 . . . . ?
 C18 C17 C16 C15 0.0 . . . . ?

_smtbx_masks_special_details       ?
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 24.7 0.0 ?
 2 0.000 0.000 0.500 592.6 48.1 ?
 3 0.500 0.500 0.000 592.6 48.1 ?
 4 0.500 0.500 0.500 24.7 0.0 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_site                              XU
