data_a
_audit_creation_date               2025-07-26
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number       '2019/3'
_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           'C106 H126 Co8 O42 S8, 0.5(C2 H8 O2), H6 O2'
_chemical_formula_sum              'C107 H136 Co8 O45 S8'
_chemical_formula_weight           2870.07
_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'
 '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        'orthorhombic'
_space_group_IT_number             64
_space_group_name_H-M_alt          'C m c e'
_space_group_name_Hall             '-C 2bc 2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y+1/2, z+1/2'
 'x, -y, -z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x+1/2, y+1, -z+1/2'
 '-x, -y, -z'
 'x, y-1/2, -z-1/2'
 '-x, y, z'
 'x, -y-1/2, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, y, -z-1/2'
 '-x+1/2, y+1/2, z'
 'x+1/2, -y, z-1/2'

_cell_length_a                     23.2078(19)
_cell_length_b                     23.5946(19)
_cell_length_c                     29.377(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       16086(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9908
_cell_measurement_temperature      217.00
_cell_measurement_theta_max        65.01
_cell_measurement_theta_min        2.67
_shelx_estimated_absorpt_T_max     0.574
_shelx_estimated_absorpt_T_min     0.454
_exptl_absorpt_coefficient_mu      7.817
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.4877
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.6476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.185
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               5928
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1521
_diffrn_reflns_av_unetI/netI       0.1279
_diffrn_reflns_Laue_measured_fraction_full  0.986
_diffrn_reflns_Laue_measured_fraction_max  0.978
_diffrn_reflns_limit_h_max         27
_diffrn_reflns_limit_h_min         -27
_diffrn_reflns_limit_k_max         23
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         33
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              49035
_diffrn_reflns_point_group_measured_fraction_full  0.986
_diffrn_reflns_point_group_measured_fraction_max  0.978
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.557
_diffrn_reflns_theta_min           3.008
_diffrn_ambient_temperature        217.00
_diffrn_detector                   CPAD
_diffrn_detector_area_resol_mean   7.41
_diffrn_detector_type              'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full  0.986
_diffrn_measured_fraction_theta_max  0.978
_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             1.0
_diffrn_source_power               0.05
_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                  3855
_reflns_number_total               7448
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.117
_refine_diff_density_min           -0.814
_refine_diff_density_rms           0.129
_refine_ls_extinction_coef         0.00020(4)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref     1.165
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       502
_refine_ls_number_reflns           7448
_refine_ls_number_restraints       324
_refine_ls_R_factor_all            0.1743
_refine_ls_R_factor_gt             0.1131
_refine_ls_restrained_S_all        1.158
_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)+(0.1600P)²+22.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2944
_refine_ls_wR_factor_ref           0.3338
_refine_special_details            ?
_olex2_refinement_description
;
1. 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, All O(H) groups, All O(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C17A \\sim C18A \\sim C19A \\sim C20A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim
C15 \\sim C16 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C17A \\sim C18A \\sim C19A
\\sim C20A \\sim O16 \\sim C28 \\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
C21 \\sim O9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{C17A, C18A, C19A, C20A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C17, C18, C19, C20}
{C7A, C8A, C9A, C10A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C7, C8, C9, C10}
4. Others
 Sof(C17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 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(2)
 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(2)
 Fixed Sof: C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) O16(0.25) H16A(0.25)
 C28(0.25) H28A(0.25) H28B(0.25) H28C(0.25) O14(0.25) H14A(0.25) H14B(0.25)
 H14C(0.25) O15(0.25) H15A(0.25) H15B(0.25) H15C(0.25)
5.a Riding coordinates:
 O16(H16A), C9A(H9AA,H9AB,H9AC), O14(H14A,H14B,H14C), O15(H15A,H15B,H15C)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C16(H16)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F), C28(H28A,H28B,H28C), C8A(H8AA,H8AB,H8AC), C10A(H10D,H10E,
 H10F)
;
_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 0.500000 0.36350(9) 0.91110(6) 0.0633(6) Uani 1 2 d S T P B .
 Co2 Co 0.59086(5) 0.45454(6) 0.90223(4) 0.0624(5) Uani 1 1 d . . . . .
 Co3 Co 0.500000 0.54522(8) 0.89540(6) 0.0619(6) Uani 1 2 d S T P B .
 S1 S 0.500000 0.27333(15) 0.83401(11) 0.0686(9) Uani 1 2 d S T P . .
 S2 S 0.66950(8) 0.44164(11) 0.81772(7) 0.0658(7) Uani 1 1 d . . . . .
 S3 S 0.500000 0.61037(15) 0.80349(10) 0.0657(8) Uani 1 2 d S T P . .
 O1 O 0.500000 0.2825(3) 0.8846(2) 0.063(2) Uani 1 2 d S T P . .
 O2 O 0.500000 0.2168(4) 0.8185(3) 0.085(3) Uani 1 2 d S T P . .
 O3 O 0.5638(2) 0.3843(2) 0.86342(17) 0.0633(14) Uani 1 1 d . . . . .
 O4 O 0.66945(19) 0.4479(3) 0.86696(18) 0.0660(16) Uani 1 1 d . . . . .
 O5 O 0.7248(2) 0.4375(3) 0.79760(19) 0.0690(15) Uani 1 1 d . . . . .
 O6 O 0.5620(2) 0.5099(2) 0.85112(16) 0.0587(13) Uani 1 1 d . . . . .
 O7 O 0.500000 0.6177(3) 0.8521(2) 0.067(2) Uani 1 2 d S T P . .
 O8 O 0.500000 0.6617(4) 0.7778(3) 0.085(3) Uani 1 2 d S T P . .
 O9 O 0.500000 0.4587(3) 0.9246(2) 0.062(2) Uani 1 2 d S TU P . .
 O10 O 0.4422(2) 0.3360(3) 0.95856(18) 0.0773(17) Uani 1 1 d . . . . .
 O11 O 0.3815(2) 0.4084(3) 0.95555(18) 0.0726(16) Uani 1 1 d . . . . .
 O12 O 0.4405(2) 0.4149(2) 1.06661(18) 0.0711(16) Uani 1 1 d . . . . .
 O13 O 0.3722(2) 0.4794(3) 1.06542(19) 0.0744(17) Uani 1 1 d . . . . .
 C1 C 0.5595(3) 0.3091(4) 0.8099(3) 0.067(2) Uani 1 1 d . . . . .
 C2 C 0.5839(3) 0.3591(4) 0.8281(2) 0.055(2) Uani 1 1 d . . . . .
 C3 C 0.6297(3) 0.3806(4) 0.8018(3) 0.066(2) Uani 1 1 d . . . . .
 C4 C 0.6502(4) 0.3538(5) 0.7626(3) 0.086(3) Uani 1 1 d . . . . .
 H4 H 0.682362 0.369168 0.747587 0.104 Uiso 1 1 calc R U . . .
 C5 C 0.6253(4) 0.3063(5) 0.7456(4) 0.098(3) Uani 1 1 d . . . . .
 C6 C 0.5792(4) 0.2827(4) 0.7702(3) 0.081(3) Uani 1 1 d . . . . .
 H6 H 0.561583 0.249192 0.760008 0.097 Uiso 1 1 calc R U . . .
 C7 C 0.6489(8) 0.2724(11) 0.7041(7) 0.141(5) Uani 0.693(15) 1 d D U P A 1
 C8 C 0.6016(10) 0.2743(11) 0.6676(8) 0.150(6) Uani 0.693(15) 1 d D U P A 1
 H8A H 0.564248 0.269390 0.681869 0.225 Uiso 0.693(15) 1 calc R U P A 1
 H8B H 0.607879 0.244047 0.645744 0.225 Uiso 0.693(15) 1 calc R U P A 1
 H8C H 0.602788 0.310530 0.652060 0.225 Uiso 0.693(15) 1 calc R U P A 1
 C9 C 0.6614(9) 0.2079(9) 0.7150(7) 0.144(7) Uani 0.693(15) 1 d D U P A 1
 H9A H 0.685675 0.205248 0.741833 0.216 Uiso 0.693(15) 1 calc R U P A 1
 H9B H 0.680926 0.190568 0.689352 0.216 Uiso 0.693(15) 1 calc R U P A 1
 H9C H 0.625340 0.188349 0.720591 0.216 Uiso 0.693(15) 1 calc R U P A 1
 C10 C 0.7068(8) 0.2958(10) 0.6886(7) 0.150(6) Uani 0.693(15) 1 d D U P A 1
 H10A H 0.701234 0.332782 0.674976 0.225 Uiso 0.693(15) 1 calc R U P A 1
 H10B H 0.723684 0.270279 0.666447 0.225 Uiso 0.693(15) 1 calc R U P A 1
 H10C H 0.732274 0.299118 0.714663 0.225 Uiso 0.693(15) 1 calc R U P A 1
 C11 C 0.6331(3) 0.5001(4) 0.7920(3) 0.068(2) Uani 1 1 d . U . . .
 C12 C 0.5837(3) 0.5262(4) 0.8127(2) 0.0594(19) Uani 1 1 d . U . . .
 C13 C 0.5617(3) 0.5710(4) 0.7863(3) 0.069(2) Uani 1 1 d . U . . .
 C14 C 0.5828(4) 0.5857(4) 0.7447(3) 0.082(2) Uani 1 1 d . U . . .
 H14 H 0.564344 0.614853 0.728469 0.099 Uiso 1 1 calc R U . . .
 C15 C 0.6302(5) 0.5596(5) 0.7252(4) 0.104(3) Uani 1 1 d . U . . .
 C16 C 0.6543(4) 0.5158(5) 0.7499(3) 0.085(2) Uani 1 1 d . U . . .
 H16 H 0.685946 0.496134 0.737740 0.102 Uiso 1 1 calc R U . . .
 C21 C 0.5091(16) 0.4652(8) 0.9773(7) 0.110(7) Uani 0.5 1 d . U P B -1
 H21A H 0.472145 0.471504 0.991889 0.165 Uiso 0.5 1 calc R U P B -1
 H21B H 0.534237 0.497179 0.983173 0.165 Uiso 0.5 1 calc R U P B -1
 H21C H 0.526416 0.430923 0.989284 0.165 Uiso 0.5 1 calc R U P B -1
 C22 C 0.3998(4) 0.3637(4) 0.9740(3) 0.066(2) Uani 1 1 d . U . . .
 C23 C 0.3709(4) 0.3406(4) 1.0150(3) 0.074(2) Uani 1 1 d . U . . .
 H23A H 0.398928 0.317909 1.032129 0.089 Uiso 1 1 calc R U . . .
 H23B H 0.340012 0.315048 1.005198 0.089 Uiso 1 1 calc R U . . .
 C24 C 0.3444(3) 0.3869(4) 1.0481(3) 0.069(2) Uani 1 1 d . U . . .
 C25 C 0.3889(4) 0.4290(4) 1.0590(3) 0.063(2) Uani 1 1 d . U . . .
 C26 C 0.3299(5) 0.3567(5) 1.0932(3) 0.096(3) Uani 1 1 d . U . . .
 H26A H 0.302567 0.326460 1.087503 0.145 Uiso 1 1 calc R U . . .
 H26B H 0.313202 0.383761 1.114314 0.145 Uiso 1 1 calc R U . . .
 H26C H 0.364833 0.341019 1.106239 0.145 Uiso 1 1 calc R U . . .
 C27 C 0.2900(3) 0.4142(5) 1.0281(3) 0.087(3) Uani 1 1 d . U . . .
 H27A H 0.299767 0.433564 0.999990 0.130 Uiso 1 1 calc R U . . .
 H27B H 0.274420 0.441233 1.049673 0.130 Uiso 1 1 calc R U . . .
 H27C H 0.261597 0.385071 1.021924 0.130 Uiso 1 1 calc R U . . .
 C17 C 0.6561(8) 0.5725(9) 0.6778(6) 0.126(4) Uani 0.657(14) 1 d D U P C 1
 C18 C 0.7157(9) 0.5947(10) 0.6894(7) 0.141(5) Uani 0.657(14) 1 d D U P C 1
 H18A H 0.713336 0.634848 0.696349 0.212 Uiso 0.657(14) 1 calc R U P C 1
 H18B H 0.741177 0.589000 0.663674 0.212 Uiso 0.657(14) 1 calc R U P C 1
 H18C H 0.730573 0.574499 0.715651 0.212 Uiso 0.657(14) 1 calc R U P C 1
 C19 C 0.6621(11) 0.5162(10) 0.6484(7) 0.144(6) Uani 0.657(14) 1 d D U P C 1
 H19A H 0.676283 0.485754 0.667582 0.216 Uiso 0.657(14) 1 calc R U P C 1
 H19B H 0.688915 0.522629 0.623644 0.216 Uiso 0.657(14) 1 calc R U P C 1
 H19C H 0.624743 0.505878 0.636145 0.216 Uiso 0.657(14) 1 calc R U P C 1
 C20 C 0.6181(10) 0.6124(11) 0.6480(7) 0.143(5) Uani 0.657(14) 1 d D U P C 1
 H20A H 0.578065 0.600992 0.650494 0.214 Uiso 0.657(14) 1 calc R U P C 1
 H20B H 0.630316 0.609786 0.616531 0.214 Uiso 0.657(14) 1 calc R U P C 1
 H20C H 0.622313 0.651113 0.658550 0.214 Uiso 0.657(14) 1 calc R U P C 1
 C17A C 0.6509(12) 0.5846(13) 0.6814(10) 0.126(4) Uani 0.343(14) 1 d D U P C
 2
 C18A C 0.6738(16) 0.6439(16) 0.6894(12) 0.139(6) Uani 0.343(14) 1 d D U P C
 2
 H18D H 0.641789 0.670138 0.692134 0.209 Uiso 0.343(14) 1 calc R U P C 2
 H18E H 0.697952 0.655023 0.664002 0.209 Uiso 0.343(14) 1 calc R U P C 2
 H18F H 0.696286 0.644517 0.717242 0.209 Uiso 0.343(14) 1 calc R U P C 2
 C19A C 0.6996(16) 0.5478(18) 0.6577(14) 0.138(6) Uani 0.343(14) 1 d D U P C
 2
 H19D H 0.736028 0.554042 0.672974 0.207 Uiso 0.343(14) 1 calc R U P C 2
 H19E H 0.702963 0.558786 0.625958 0.207 Uiso 0.343(14) 1 calc R U P C 2
 H19F H 0.689440 0.507936 0.659502 0.207 Uiso 0.343(14) 1 calc R U P C 2
 C20A C 0.5975(13) 0.579(2) 0.6494(13) 0.137(7) Uani 0.343(14) 1 d D U P C 2
 H20D H 0.564840 0.564995 0.666695 0.206 Uiso 0.343(14) 1 calc R U P C 2
 H20E H 0.606213 0.552943 0.624917 0.206 Uiso 0.343(14) 1 calc R U P C 2
 H20F H 0.588115 0.615960 0.636801 0.206 Uiso 0.343(14) 1 calc R U P C 2
 O16 O 0.500000 0.4288(9) 0.6814(7) 0.098(6) Uani 0.5 2 d S TU P . .
 H16A H 0.495144 0.461997 0.672874 0.147 Uiso 0.25 1 d R U P . .
 C28 C 0.500000 0.4268(15) 0.7304(11) 0.107(8) Uani 0.5 2 d S TU P . .
 H28A H 0.461644 0.417435 0.741123 0.160 Uiso 0.25 1 calc R U P D -1
 H28B H 0.511352 0.463414 0.742355 0.160 Uiso 0.25 1 calc R U P D -1
 H28C H 0.527003 0.398105 0.740605 0.160 Uiso 0.25 1 calc R U P D -1
 C7A C 0.6368(18) 0.2915(14) 0.6917(12) 0.145(6) Uani 0.307(15) 1 d D U P A 2
 C8A C 0.5880(17) 0.254(2) 0.6740(19) 0.145(8) Uani 0.307(15) 1 d D U P A 2
 H8AA H 0.554678 0.276889 0.666847 0.218 Uiso 0.307(15) 1 calc R U P A 2
 H8AB H 0.577647 0.226221 0.697211 0.218 Uiso 0.307(15) 1 calc R U P A 2
 H8AC H 0.600672 0.233997 0.646837 0.218 Uiso 0.307(15) 1 calc R U P A 2
 C9A C 0.6928(19) 0.254(2) 0.6973(15) 0.151(7) Uani 0.307(15) 1 d D U P A 2
 H9AA H 0.698774 0.245364 0.729240 0.227 Uiso 0.307(15) 1 d R U P A 2
 H9AB H 0.689516 0.219202 0.680126 0.227 Uiso 0.307(15) 1 d R U P A 2
 H9AC H 0.725111 0.276012 0.686015 0.227 Uiso 0.307(15) 1 d R U P A 2
 C10A C 0.654(2) 0.3400(16) 0.6605(14) 0.151(8) Uani 0.307(15) 1 d D U P A 2
 H10D H 0.628844 0.372176 0.665927 0.227 Uiso 0.307(15) 1 calc R U P A 2
 H10E H 0.650432 0.328010 0.629074 0.227 Uiso 0.307(15) 1 calc R U P A 2
 H10F H 0.693526 0.350765 0.666682 0.227 Uiso 0.307(15) 1 calc R U P A 2
 O14 O 0.500000 0.2841(13) 1.0666(11) 0.172(11) Uani 0.5 2 d S TU P E 1
 H14A H 0.508943 0.265675 1.090896 0.258 Uiso 0.25 1 d R U P E 1
 H14B H 0.524398 0.310972 1.062387 0.258 Uiso 0.25 1 d R U P E 1
 H14C H 0.500000 0.261316 1.043296 0.258 Uiso 0.5 2 d R U P E 1
 O15 O 0.500000 0.2321(14) 0.9997(12) 0.200(13) Uani 0.5 2 d S TU P F 2
 H15A H 0.475362 0.206579 0.991962 0.300 Uiso 0.25 1 d R U P F 2
 H15B H 0.487273 0.262733 0.987433 0.300 Uiso 0.25 1 d R U P F 2
 H15C H 0.533718 0.223759 0.988538 0.300 Uiso 0.25 1 d R U P F 2


_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 2.063(8) . ?
 Co1 O3 2.097(5) 11_655 ?
 Co1 O3 2.097(5) . ?
 Co1 O9 2.281(8) . ?
 Co1 O10 2.040(5) . ?
 Co1 O10 2.040(5) 11_655 ?
 Co2 O3 2.107(6) . ?
 Co2 O4 2.103(5) . ?
 Co2 O6 2.099(5) . ?
 Co2 O9 2.211(2) . ?
 Co2 O11 2.013(6) 11_655 ?
 Co2 O13 2.016(6) 9_667 ?
 Co3 O6 2.112(5) . ?
 Co3 O6 2.112(5) 11_655 ?
 Co3 O7 2.130(8) . ?
 Co3 O9 2.215(8) . ?
 Co3 O12 2.009(6) 9_667 ?
 Co3 O12 2.009(6) 3_567 ?
 S1 O1 1.502(8) . ?
 S1 O2 1.410(9) . ?
 S1 C1 1.766(8) . ?
 S1 C1 1.766(8) 11_655 ?
 S2 O4 1.454(6) . ?
 S2 O5 1.417(5) . ?
 S2 C3 1.774(9) . ?
 S2 C11 1.785(9) . ?
 S3 O7 1.440(8) . ?
 S3 O8 1.427(9) . ?
 S3 C13 1.780(9) . ?
 S3 C13 1.780(9) 11_655 ?
 O3 C2 1.283(8) . ?
 O6 C12 1.295(8) . ?
 O9 C21 1.57(2) . ?
 O10 C22 1.266(10) . ?
 O11 C22 1.259(10) . ?
 O12 C25 1.263(10) . ?
 O13 C25 1.265(10) . ?
 C1 C2 1.416(12) . ?
 C1 C6 1.396(11) . ?
 C2 C3 1.408(11) . ?
 C3 C4 1.397(12) . ?
 C4 H4 0.9400 . ?
 C4 C5 1.358(13) . ?
 C5 C6 1.406(13) . ?
 C5 C7 1.557(18) . ?
 C5 C7A 1.64(3) . ?
 C6 H6 0.9400 . ?
 C7 C8 1.54(2) . ?
 C7 C9 1.58(3) . ?
 C7 C10 1.52(2) . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C8 H8C 0.9700 . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C9 H9C 0.9700 . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C10 H10C 0.9700 . ?
 C11 C12 1.437(11) . ?
 C11 C16 1.380(12) . ?
 C12 C13 1.406(12) . ?
 C13 C14 1.362(11) . ?
 C14 H14 0.9400 . ?
 C14 C15 1.384(13) . ?
 C15 C16 1.381(14) . ?
 C15 C17 1.55(2) . ?
 C15 C17A 1.49(3) . ?
 C16 H16 0.9400 . ?
 C21 H21A 0.9700 . ?
 C21 H21B 0.9700 . ?
 C21 H21C 0.9700 . ?
 C22 C23 1.483(11) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 C24 1.587(12) . ?
 C24 C25 1.468(12) . ?
 C24 C26 1.541(12) . ?
 C24 C27 1.533(12) . ?
 C26 H26A 0.9700 . ?
 C26 H26B 0.9700 . ?
 C26 H26C 0.9700 . ?
 C27 H27A 0.9700 . ?
 C27 H27B 0.9700 . ?
 C27 H27C 0.9700 . ?
 C17 C18 1.52(3) . ?
 C17 C19 1.59(3) . ?
 C17 C20 1.56(2) . ?
 C18 H18A 0.9700 . ?
 C18 H18B 0.9700 . ?
 C18 H18C 0.9700 . ?
 C19 H19A 0.9700 . ?
 C19 H19B 0.9700 . ?
 C19 H19C 0.9700 . ?
 C20 H20A 0.9700 . ?
 C20 H20B 0.9700 . ?
 C20 H20C 0.9700 . ?
 C17A C18A 1.52(3) . ?
 C17A C19A 1.59(3) . ?
 C17A C20A 1.56(2) . ?
 C18A H18D 0.9700 . ?
 C18A H18E 0.9700 . ?
 C18A H18F 0.9700 . ?
 C19A H19D 0.9700 . ?
 C19A H19E 0.9700 . ?
 C19A H19F 0.9700 . ?
 C20A H20D 0.9700 . ?
 C20A H20E 0.9700 . ?
 C20A H20F 0.9700 . ?
 O16 H16A 0.8300 . ?
 O16 H16A 0.8300 11_655 ?
 O16 C28 1.44(3) . ?
 C28 H28A 0.9700 . ?
 C28 H28B 0.9700 . ?
 C28 H28C 0.9700 . ?
 C7A C8A 1.53(3) . ?
 C7A C9A 1.58(3) . ?
 C7A C10A 1.52(2) . ?
 C8A H8AA 0.9700 . ?
 C8A H8AB 0.9700 . ?
 C8A H8AC 0.9700 . ?
 C9A H9AA 0.9700 . ?
 C9A H9AB 0.9700 . ?
 C9A H9AC 0.9700 . ?
 C10A H10D 0.9700 . ?
 C10A H10E 0.9700 . ?
 C10A H10F 0.9700 . ?
 O14 H14A 0.8601 11_655 ?
 O14 H14A 0.8601 . ?
 O14 H14B 0.8600 11_655 ?
 O14 H14B 0.8600 . ?
 O14 H14C 0.8701 . ?
 O15 H15A 0.8600 . ?
 O15 H15A 0.8600 11_655 ?
 O15 H15B 0.8600 . ?
 O15 H15B 0.8599 11_655 ?
 O15 H15C 0.8703 11_655 ?
 O15 H15C 0.8703 . ?

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 O3 88.0(2) . 11_655 ?
 O1 Co1 O3 88.0(2) . . ?
 O1 Co1 O9 167.9(3) . . ?
 O3 Co1 O3 89.9(3) 11_655 . ?
 O3 Co1 O9 83.5(2) 11_655 . ?
 O3 Co1 O9 83.5(2) . . ?
 O10 Co1 O1 87.9(2) 11_655 . ?
 O10 Co1 O1 87.9(2) . . ?
 O10 Co1 O3 93.8(2) 11_655 . ?
 O10 Co1 O3 174.4(3) . . ?
 O10 Co1 O3 174.4(3) 11_655 11_655 ?
 O10 Co1 O3 93.8(2) . 11_655 ?
 O10 Co1 O9 101.2(2) . . ?
 O10 Co1 O9 101.2(2) 11_655 . ?
 O10 Co1 O10 82.2(3) 11_655 . ?
 O3 Co2 O9 85.0(2) . . ?
 O4 Co2 O3 86.2(2) . . ?
 O4 Co2 O9 167.6(2) . . ?
 O6 Co2 O3 90.4(2) . . ?
 O6 Co2 O4 88.3(2) . . ?
 O6 Co2 O9 83.2(2) . . ?
 O11 Co2 O3 95.2(2) 11_655 . ?
 O11 Co2 O4 93.8(2) 11_655 . ?
 O11 Co2 O6 174.1(2) 11_655 . ?
 O11 Co2 O9 95.6(3) 11_655 . ?
 O11 Co2 O13 85.2(3) 11_655 9_667 ?
 O13 Co2 O3 171.7(2) 9_667 . ?
 O13 Co2 O4 85.5(2) 9_667 . ?
 O13 Co2 O6 89.5(2) 9_667 . ?
 O13 Co2 O9 103.3(3) 9_667 . ?
 O6 Co3 O6 86.0(3) 11_655 . ?
 O6 Co3 O7 87.1(2) . . ?
 O6 Co3 O7 87.1(2) 11_655 . ?
 O6 Co3 O9 82.8(2) 11_655 . ?
 O6 Co3 O9 82.8(2) . . ?
 O7 Co3 O9 166.2(3) . . ?
 O12 Co3 O6 93.3(2) 3_567 11_655 ?
 O12 Co3 O6 174.6(2) 3_567 . ?
 O12 Co3 O6 174.6(2) 9_667 11_655 ?
 O12 Co3 O6 93.3(2) 9_667 . ?
 O12 Co3 O7 87.5(2) 9_667 . ?
 O12 Co3 O7 87.5(2) 3_567 . ?
 O12 Co3 O9 102.5(2) 9_667 . ?
 O12 Co3 O9 102.5(2) 3_567 . ?
 O12 Co3 O12 86.8(3) 9_667 3_567 ?
 O1 S1 C1 109.2(4) . 11_655 ?
 O1 S1 C1 109.2(4) . . ?
 O2 S1 O1 117.1(5) . . ?
 O2 S1 C1 108.8(4) . 11_655 ?
 O2 S1 C1 108.8(4) . . ?
 C1 S1 C1 102.8(6) . 11_655 ?
 O4 S2 C3 110.2(4) . . ?
 O4 S2 C11 110.0(4) . . ?
 O5 S2 O4 115.0(3) . . ?
 O5 S2 C3 107.8(4) . . ?
 O5 S2 C11 107.8(4) . . ?
 C3 S2 C11 105.6(4) . . ?
 O7 S3 C13 110.1(3) . . ?
 O7 S3 C13 110.1(3) . 11_655 ?
 O8 S3 O7 115.0(5) . . ?
 O8 S3 C13 107.1(4) . . ?
 O8 S3 C13 107.1(4) . 11_655 ?
 C13 S3 C13 107.1(6) . 11_655 ?
 S1 O1 Co1 120.5(4) . . ?
 Co1 O3 Co2 91.9(2) . . ?
 C2 O3 Co1 133.5(5) . . ?
 C2 O3 Co2 133.9(5) . . ?
 S2 O4 Co2 119.9(3) . . ?
 Co2 O6 Co3 91.3(2) . . ?
 C12 O6 Co2 133.3(5) . . ?
 C12 O6 Co3 133.1(5) . . ?
 S3 O7 Co3 119.8(5) . . ?
 Co2 O9 Co1 84.5(2) . . ?
 Co2 O9 Co1 84.5(2) 11_655 . ?
 Co2 O9 Co2 145.0(3) . 11_655 ?
 Co2 O9 Co3 85.7(2) 11_655 . ?
 Co2 O9 Co3 85.7(2) . . ?
 Co3 O9 Co1 147.1(3) . . ?
 C21 O9 Co1 105.6(8) . . ?
 C21 O9 Co2 99.8(14) . . ?
 C21 O9 Co2 115.2(14) . 11_655 ?
 C21 O9 Co3 107.0(8) . . ?
 C22 O10 Co1 126.3(6) . . ?
 C22 O11 Co2 132.8(5) . 11_655 ?
 C25 O12 Co3 128.9(6) . 9_667 ?
 C25 O13 Co2 131.9(5) . 9_667 ?
 C2 C1 S1 124.0(6) . . ?
 C6 C1 S1 112.3(7) . . ?
 C6 C1 C2 123.8(8) . . ?
 O3 C2 C1 123.2(7) . . ?
 O3 C2 C3 123.5(8) . . ?
 C3 C2 C1 113.2(7) . . ?
 C2 C3 S2 122.7(6) . . ?
 C4 C3 S2 114.0(7) . . ?
 C4 C3 C2 123.2(8) . . ?
 C3 C4 H4 118.9 . . ?
 C5 C4 C3 122.2(9) . . ?
 C5 C4 H4 118.9 . . ?
 C4 C5 C6 117.4(8) . . ?
 C4 C5 C7 124.2(11) . . ?
 C4 C5 C7A 117.5(14) . . ?
 C6 C5 C7 117.9(12) . . ?
 C6 C5 C7A 122.4(15) . . ?
 C1 C6 C5 120.2(9) . . ?
 C1 C6 H6 119.9 . . ?
 C5 C6 H6 119.9 . . ?
 C5 C7 C9 113.5(17) . . ?
 C8 C7 C5 106.3(16) . . ?
 C8 C7 C9 107.5(16) . . ?
 C10 C7 C5 111.0(14) . . ?
 C10 C7 C8 114(2) . . ?
 C10 C7 C9 104.3(17) . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 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 109.5 . . ?
 C7 C10 H10B 109.5 . . ?
 C7 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C12 C11 S2 122.0(6) . . ?
 C16 C11 S2 114.7(7) . . ?
 C16 C11 C12 123.2(8) . . ?
 O6 C12 C11 123.4(8) . . ?
 O6 C12 C13 124.3(7) . . ?
 C13 C12 C11 112.3(7) . . ?
 C12 C13 S3 121.9(6) . . ?
 C14 C13 S3 114.3(7) . . ?
 C14 C13 C12 123.7(8) . . ?
 C13 C14 H14 118.5 . . ?
 C13 C14 C15 122.9(9) . . ?
 C15 C14 H14 118.5 . . ?
 C14 C15 C17 126.4(11) . . ?
 C14 C15 C17A 115.8(14) . . ?
 C16 C15 C14 115.9(9) . . ?
 C16 C15 C17 117.6(11) . . ?
 C16 C15 C17A 128.2(14) . . ?
 C11 C16 C15 121.8(9) . . ?
 C11 C16 H16 119.1 . . ?
 C15 C16 H16 119.1 . . ?
 O9 C21 H21A 109.5 . . ?
 O9 C21 H21B 109.5 . . ?
 O9 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 O10 C22 C23 116.9(9) . . ?
 O11 C22 O10 122.7(8) . . ?
 O11 C22 C23 120.4(8) . . ?
 C22 C23 H23A 108.6 . . ?
 C22 C23 H23B 108.6 . . ?
 C22 C23 C24 114.8(8) . . ?
 H23A C23 H23B 107.5 . . ?
 C24 C23 H23A 108.6 . . ?
 C24 C23 H23B 108.6 . . ?
 C25 C24 C23 109.0(7) . . ?
 C25 C24 C26 106.1(7) . . ?
 C25 C24 C27 112.2(8) . . ?
 C26 C24 C23 107.1(8) . . ?
 C27 C24 C23 112.0(7) . . ?
 C27 C24 C26 110.2(7) . . ?
 O12 C25 O13 120.6(8) . . ?
 O12 C25 C24 121.9(9) . . ?
 O13 C25 C24 117.0(8) . . ?
 C24 C26 H26A 109.5 . . ?
 C24 C26 H26B 109.5 . . ?
 C24 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C24 C27 H27A 109.5 . . ?
 C24 C27 H27B 109.5 . . ?
 C24 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C15 C17 C19 111.0(15) . . ?
 C15 C17 C20 113.9(14) . . ?
 C18 C17 C15 102.7(15) . . ?
 C18 C17 C19 109.3(16) . . ?
 C18 C17 C20 115.7(19) . . ?
 C20 C17 C19 104.4(16) . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C17 C19 H19A 109.5 . . ?
 C17 C19 H19B 109.5 . . ?
 C17 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C17 C20 H20A 109.5 . . ?
 C17 C20 H20B 109.5 . . ?
 C17 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C15 C17A C18A 110(2) . . ?
 C15 C17A C19A 113(2) . . ?
 C15 C17A C20A 103(2) . . ?
 C18A C17A C19A 108.9(19) . . ?
 C18A C17A C20A 117(2) . . ?
 C20A C17A C19A 104.8(18) . . ?
 C17A C18A H18D 109.5 . . ?
 C17A C18A H18E 109.5 . . ?
 C17A C18A H18F 109.5 . . ?
 H18D C18A H18E 109.5 . . ?
 H18D C18A H18F 109.5 . . ?
 H18E C18A H18F 109.5 . . ?
 C17A C19A H19D 109.5 . . ?
 C17A C19A H19E 109.5 . . ?
 C17A C19A H19F 109.5 . . ?
 H19D C19A H19E 109.5 . . ?
 H19D C19A H19F 109.5 . . ?
 H19E C19A H19F 109.5 . . ?
 C17A C20A H20D 109.5 . . ?
 C17A C20A H20E 109.5 . . ?
 C17A C20A H20F 109.5 . . ?
 H20D C20A H20E 109.5 . . ?
 H20D C20A H20F 109.5 . . ?
 H20E C20A H20F 109.5 . . ?
 H16A O16 H16A 15.6 . 11_655 ?
 C28 O16 H16A 109.5 . . ?
 C28 O16 H16A 109.5(17) . 11_655 ?
 O16 C28 H28A 109.5 . . ?
 O16 C28 H28B 109.5 . . ?
 O16 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C8A C7A C5 109(3) . . ?
 C8A C7A C9A 108.5(19) . . ?
 C9A C7A C5 99(3) . . ?
 C10A C7A C5 118(2) . . ?
 C10A C7A C8A 115(3) . . ?
 C10A C7A C9A 106(2) . . ?
 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 109.8 . . ?
 C7A C9A H9AB 110.9 . . ?
 C7A C9A H9AC 107.7 . . ?
 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 . . ?
 H14A O14 H14A 27.9 . 11_655 ?
 H14A O14 H14B 109.5 11_655 11_655 ?
 H14A O14 H14B 130.6 . 11_655 ?
 H14A O14 H14B 109.5 . . ?
 H14A O14 H14C 110.0 . . ?
 H14B O14 H14A 130.6 . 11_655 ?
 H14B O14 H14B 82.4 . 11_655 ?
 H14B O14 H14C 110.0 . . ?
 H14C O14 H14A 110.0 . 11_655 ?
 H14C O14 H14B 110.0 . 11_655 ?
 H15A O15 H15B 104.5 . . ?
 H15A O15 H15C 110.0 . . ?
 H15A O15 H15C 110.0 11_655 11_655 ?
 H15A O15 H15C 31.4 . 11_655 ?
 H15B O15 H15C 110.0 11_655 11_655 ?
 H15B O15 H15C 110.0 . . ?
 H15B O15 H15C 74.0 . 11_655 ?
 H15C O15 H15C 128.1 . 11_655 ?

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 O3 C2 C1 7.6(11) . . . . ?
 Co1 O3 C2 C3 -177.0(6) . . . . ?
 Co1 O10 C22 O11 13.9(12) . . . . ?
 Co1 O10 C22 C23 -167.4(5) . . . . ?
 Co2 O3 C2 C1 175.2(5) . . . . ?
 Co2 O3 C2 C3 -9.4(12) . . . . ?
 Co2 O6 C12 C11 11.3(12) . . . . ?
 Co2 O6 C12 C13 -169.3(6) . . . . ?
 Co2 O11 C22 O10 -4.0(13) 11_655 . . . ?
 Co2 O11 C22 C23 177.4(6) 11_655 . . . ?
 Co2 O13 C25 O12 -13.0(12) 9_667 . . . ?
 Co2 O13 C25 C24 159.5(6) 9_667 . . . ?
 Co3 O6 C12 C11 168.9(6) . . . . ?
 Co3 O6 C12 C13 -11.7(12) . . . . ?
 Co3 O12 C25 O13 19.0(11) 9_667 . . . ?
 Co3 O12 C25 C24 -153.1(6) 9_667 . . . ?
 S1 C1 C2 O3 -2.1(12) . . . . ?
 S1 C1 C2 C3 -177.9(6) . . . . ?
 S1 C1 C6 C5 178.1(8) . . . . ?
 S2 C3 C4 C5 179.6(9) . . . . ?
 S2 C11 C12 O6 0.1(12) . . . . ?
 S2 C11 C12 C13 -179.3(6) . . . . ?
 S2 C11 C16 C15 178.9(9) . . . . ?
 S3 C13 C14 C15 -179.4(9) . . . . ?
 O1 S1 C1 C2 -29.9(8) . . . . ?
 O1 S1 C1 C6 151.0(7) . . . . ?
 O2 S1 O1 Co1 180.000(1) . . . . ?
 O2 S1 C1 C2 -158.8(7) . . . . ?
 O2 S1 C1 C6 22.1(8) . . . . ?
 O3 C2 C3 S2 6.2(12) . . . . ?
 O3 C2 C3 C4 -178.1(8) . . . . ?
 O4 S2 C3 C2 28.2(8) . . . . ?
 O4 S2 C3 C4 -147.8(7) . . . . ?
 O4 S2 C11 C12 -35.7(8) . . . . ?
 O4 S2 C11 C16 147.5(7) . . . . ?
 O5 S2 O4 Co2 -179.9(4) . . . . ?
 O5 S2 C3 C2 154.5(7) . . . . ?
 O5 S2 C3 C4 -21.6(8) . . . . ?
 O5 S2 C11 C12 -161.8(7) . . . . ?
 O5 S2 C11 C16 21.4(8) . . . . ?
 O6 C12 C13 S3 -0.2(12) . . . . ?
 O6 C12 C13 C14 -176.0(8) . . . . ?
 O7 S3 C13 C12 36.7(9) . . . . ?
 O7 S3 C13 C14 -147.1(7) . . . . ?
 O8 S3 O7 Co3 180.000(1) . . . . ?
 O8 S3 C13 C12 162.4(7) . . . . ?
 O8 S3 C13 C14 -21.4(9) . . . . ?
 O10 C22 C23 C24 148.1(8) . . . . ?
 O11 C22 C23 C24 -33.2(11) . . . . ?
 C1 S1 O1 Co1 -55.8(3) 11_655 . . . ?
 C1 S1 O1 Co1 55.8(3) . . . . ?
 C1 S1 C1 C2 86.0(8) 11_655 . . . ?
 C1 S1 C1 C6 -93.1(8) 11_655 . . . ?
 C1 C2 C3 S2 -178.0(6) . . . . ?
 C1 C2 C3 C4 -2.3(12) . . . . ?
 C2 C1 C6 C5 -1.0(15) . . . . ?
 C2 C3 C4 C5 3.6(16) . . . . ?
 C3 S2 O4 Co2 -57.8(5) . . . . ?
 C3 S2 C11 C12 83.1(7) . . . . ?
 C3 S2 C11 C16 -93.6(8) . . . . ?
 C3 C4 C5 C6 -3.2(17) . . . . ?
 C3 C4 C5 C7 -175.6(15) . . . . ?
 C3 C4 C5 C7A 159(2) . . . . ?
 C4 C5 C6 C1 2.0(17) . . . . ?
 C4 C5 C7 C8 -118.7(17) . . . . ?
 C4 C5 C7 C9 123.3(16) . . . . ?
 C4 C5 C7 C10 6(3) . . . . ?
 C4 C5 C7A C8A -157(2) . . . . ?
 C4 C5 C7A C9A 90(2) . . . . ?
 C4 C5 C7A C10A -23(4) . . . . ?
 C6 C1 C2 O3 176.9(8) . . . . ?
 C6 C1 C2 C3 1.1(12) . . . . ?
 C6 C5 C7 C8 69(2) . . . . ?
 C6 C5 C7 C9 -49(2) . . . . ?
 C6 C5 C7 C10 -166.1(18) . . . . ?
 C6 C5 C7A C8A 4(3) . . . . ?
 C6 C5 C7A C9A -109(2) . . . . ?
 C6 C5 C7A C10A 138(3) . . . . ?
 C7 C5 C6 C1 174.8(14) . . . . ?
 C11 S2 O4 Co2 58.2(5) . . . . ?
 C11 S2 C3 C2 -90.5(8) . . . . ?
 C11 S2 C3 C4 93.4(8) . . . . ?
 C11 C12 C13 S3 179.2(6) . . . . ?
 C11 C12 C13 C14 3.4(13) . . . . ?
 C12 C11 C16 C15 2.2(16) . . . . ?
 C12 C13 C14 C15 -3.3(16) . . . . ?
 C13 S3 O7 Co3 58.9(4) 11_655 . . . ?
 C13 S3 O7 Co3 -58.9(4) . . . . ?
 C13 S3 C13 C12 -83.1(8) 11_655 . . . ?
 C13 S3 C13 C14 93.1(8) 11_655 . . . ?
 C13 C14 C15 C16 2.2(18) . . . . ?
 C13 C14 C15 C17 178.3(15) . . . . ?
 C13 C14 C15 C17A -174.5(16) . . . . ?
 C14 C15 C16 C11 -1.7(18) . . . . ?
 C14 C15 C17 C18 116.3(16) . . . . ?
 C14 C15 C17 C19 -127.0(17) . . . . ?
 C14 C15 C17 C20 -9(3) . . . . ?
 C14 C15 C17A C18A 66(2) . . . . ?
 C14 C15 C17A C19A -172(2) . . . . ?
 C14 C15 C17A C20A -59(2) . . . . ?
 C16 C11 C12 O6 176.6(8) . . . . ?
 C16 C11 C12 C13 -2.9(13) . . . . ?
 C16 C15 C17 C18 -68(2) . . . . ?
 C16 C15 C17 C19 49(2) . . . . ?
 C16 C15 C17 C20 166.6(17) . . . . ?
 C16 C15 C17A C18A -110(2) . . . . ?
 C16 C15 C17A C19A 12(3) . . . . ?
 C16 C15 C17A C20A 124(2) . . . . ?
 C22 C23 C24 C25 -52.1(10) . . . . ?
 C22 C23 C24 C26 -166.6(8) . . . . ?
 C22 C23 C24 C27 72.6(10) . . . . ?
 C23 C24 C25 O12 -40.2(10) . . . . ?
 C23 C24 C25 O13 147.4(7) . . . . ?
 C26 C24 C25 O12 74.8(10) . . . . ?
 C26 C24 C25 O13 -97.6(9) . . . . ?
 C27 C24 C25 O12 -164.8(8) . . . . ?
 C27 C24 C25 O13 22.8(10) . . . . ?
 C17 C15 C16 C11 -178.1(13) . . . . ?
 C17A C15 C16 C11 174.6(18) . . . . ?
 C7A C5 C6 C1 -159(2) . . . . ?

_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 -0.647 -0.501 0.500 2333.0 435.4 ?
 2 -0.552 -0.700 0.000 2333.0 435.4 ?

_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
