data_250801ha_z3098046_0m
_audit_creation_date               2025-08-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number       '2018/3'
_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           'C98 H110 Co8 O42 S8'
_chemical_formula_sum              'C98 H110 Co8 O42 S8'
_chemical_formula_weight           2687.77
_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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          P-1
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.5702(3)
_cell_length_b                     13.3715(3)
_cell_length_c                     21.2980(4)
_cell_angle_alpha                  84.1050(10)
_cell_angle_beta                   84.4410(10)
_cell_angle_gamma                  65.7750(10)
_cell_volume                       3241.41(12)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      9961
_cell_measurement_temperature      193.00
_cell_measurement_theta_max        68.20
_cell_measurement_theta_min        3.63
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      9.644
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.6166
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0956 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8187.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.377
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1378
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.09
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0607
_diffrn_reflns_av_unetI/netI       0.0567
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              40159
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.390
_diffrn_reflns_theta_min           3.633
_diffrn_ambient_temperature        193.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.1
_diffrn_source_power               0.05500000000000001
_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                  8821
_reflns_number_total               11829
_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 (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.358
_refine_diff_density_min           -1.210
_refine_diff_density_rms           0.077
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.067
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       787
_refine_ls_number_reflns           11829
_refine_ls_number_restraints       405
_refine_ls_R_factor_all            0.0666
_refine_ls_R_factor_gt             0.0478
_refine_ls_restrained_S_all        1.078
_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)+(0.0791P)²+0.0899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1296
_refine_ls_wR_factor_ref           0.1387
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-C31 \\sim C32-C31A
 with sigma of 0.02
 C32-C40 \\sim C32-C40A
 with sigma of 0.02
 C32-C39 \\sim C32-C39A
 with sigma of 0.02
 C33-C31 \\sim C33-C31A
 with sigma of 0.04
 C33-C40 \\sim C33-C40A
 with sigma of 0.04
 C33-C39 \\sim C33-C39A
 with sigma of 0.04
 C31-C40 \\sim C31A-C40A
 with sigma of 0.04
 C31-C39 \\sim C31A-C39A
 with sigma of 0.04
 C40-C39 \\sim C40A-C39A
 with sigma of 0.04
 C23-C22 \\sim C23-C22A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C22-C30 \\sim C22A-C30A
 with sigma of 0.02
 C22-C29 \\sim C22A-C29A
 with sigma of 0.02
 C23-C21 \\sim C23-C21A
 with sigma of 0.04
 C23-C30 \\sim C23-C30A
 with sigma of 0.04
 C23-C29 \\sim C23-C29A
 with sigma of 0.04
 C21-C30 \\sim C21A-C30A
 with sigma of 0.04
 C21-C29 \\sim C21A-C29A
 with sigma of 0.04
 C30-C29 \\sim C30A-C29A
 with sigma of 0.04
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C31 \\sim C31A \\sim C40 \\sim C40A \\sim C39 \\sim C39A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C22 \\sim C30 \\sim C29 \\sim C30A \\sim C21A \\sim C22A \\sim C21 \\sim C29A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C22A)=1-FVAR(2)
 Sof(C22)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(2)
 Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(3)
 Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C46(H46A,H46B), C42(H42A,H42B), C47(H47A,H47B)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C38(H38), C8(H8), C4(H4), C34(H34), C24(H24), C28(H28)
6.c Disordered Me refined with riding coordinates:
 C49(H49A,H49B,H49C,H49D,H49E,H49F)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C39(H39A,
 H39B,H39C), C40A(H40D,H40E,H40F), C31A(H31D,H31E,H31F), C39A(H39D,H39E,H39F),
 C30A(H30D,H30E,H30F), C21A(H21D,H21E,H21F), C29A(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens     geom
_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
 Co3 Co 1.02663(5) 0.52768(4) 0.34150(2) 0.02721(14) Uani 1 1 d . U . . .
 Co4 Co 1.22847(5) 0.55485(5) 0.39073(2) 0.02760(14) Uani 1 1 d . U . . .
 Co2 Co 0.65660(5) 0.68893(5) 0.57394(2) 0.03129(15) Uani 1 1 d . U . . .
 Co1 Co 0.86322(5) 0.71482(5) 0.62177(2) 0.03006(15) Uani 1 1 d . U . . .
 S1 S 0.99132(7) 0.41446(7) 0.80283(4) 0.02562(18) Uani 1 1 d . U . . .
 S4 S 0.62531(8) 0.35893(7) 0.70706(4) 0.03034(19) Uani 1 1 d . U . . .
 S2 S 0.78815(10) 0.86734(7) 0.73310(4) 0.0397(2) Uani 1 1 d . U . . .
 S3 S 0.41763(8) 0.81231(8) 0.64167(4) 0.0422(2) Uani 1 1 d . U . . .
 O9 O 0.8262(2) 0.43911(19) 0.70015(10) 0.0272(5) Uani 1 1 d . U . . .
 O2 O 1.0580(2) 0.40439(19) 0.74218(11) 0.0299(5) Uani 1 1 d . U . . .
 O21 O 1.1519(2) 0.43088(19) 0.41312(10) 0.0301(4) Uani 1 1 d . U . . .
 O10 O 0.8989(2) 0.61756(19) 0.70457(10) 0.0321(5) Uani 1 1 d . U . . .
 O12 O 0.6203(2) 0.5771(2) 0.63539(11) 0.0328(5) Uani 1 1 d . U . . .
 O11 O 0.6802(2) 0.7632(2) 0.64940(11) 0.0346(4) Uani 1 1 d . U . . .
 O8 O 0.6757(2) 0.3497(2) 0.64235(11) 0.0341(6) Uani 1 1 d . U . . .
 O18 O 0.9468(2) 0.6742(2) 0.38021(12) 0.0362(5) Uani 1 1 d . U . . .
 O1 O 1.0578(2) 0.3665(2) 0.85784(11) 0.0319(5) Uani 1 1 d . U . . .
 O19 O 0.8856(2) 0.4965(2) 0.37624(12) 0.0366(5) Uani 1 1 d . U . . .
 O17 O 1.0974(2) 0.7029(2) 0.40748(12) 0.0366(5) Uani 1 1 d . U . . .
 O7 O 0.5645(2) 0.2899(2) 0.72785(12) 0.0397(6) Uani 1 1 d . U . . .
 O15 O 0.6291(3) 0.6247(2) 0.49832(11) 0.0430(6) Uani 1 1 d . U . . .
 O13 O 0.8471(2) 0.7958(2) 0.53568(11) 0.0425(6) Uani 1 1 d . U . . .
 O6 O 0.4776(2) 0.7884(2) 0.57938(11) 0.0408(6) Uani 1 1 d . U . . .
 O20 O 0.9637(2) 0.3149(2) 0.39325(12) 0.0395(6) Uani 1 1 d . U . . .
 O14 O 0.6786(3) 0.8011(2) 0.50927(12) 0.0446(6) Uani 1 1 d . U . . .
 O4 O 0.8546(3) 0.8446(2) 0.67289(11) 0.0428(6) Uani 1 1 d . U . . .
 O16 O 0.7309(2) 0.4462(2) 0.51886(11) 0.0398(6) Uani 1 1 d . U . . .
 O3 O 0.7960(3) 0.9524(2) 0.76615(12) 0.0535(7) Uani 1 1 d . U . . .
 O5 O 0.2942(2) 0.8787(3) 0.64222(15) 0.0575(8) Uani 1 1 d . U . . .
 C15 C 0.9104(3) 0.5553(3) 0.81467(15) 0.0250(6) Uani 1 1 d . U . . .
 C6 C 0.8192(3) 0.3769(3) 0.75009(14) 0.0242(6) Uani 1 1 d . U . . .
 C16 C 0.8798(3) 0.6391(3) 0.76419(15) 0.0256(6) Uani 1 1 d . U . . .
 C17 C 0.8307(3) 0.7475(3) 0.78441(15) 0.0312(7) Uani 1 1 d . U . . .
 C44 C 0.9905(3) 0.7337(3) 0.39982(15) 0.0294(6) Uani 1 1 d . U . . .
 C14 C 0.8872(3) 0.5794(3) 0.87814(15) 0.0282(7) Uani 1 1 d . U . . .
 H14 H 0.906755 0.520260 0.909782 0.034 Uiso 1 1 calc R U . . .
 C7 C 0.8924(3) 0.3530(3) 0.80168(15) 0.0262(6) Uani 1 1 d . U . . .
 C48 C 0.8766(3) 0.4064(3) 0.38750(15) 0.0318(6) Uani 1 1 d . U . . .
 C13 C 0.8368(3) 0.6859(3) 0.89675(15) 0.0288(7) Uani 1 1 d . U . . .
 C36 C 0.5340(3) 0.5864(3) 0.67658(15) 0.0283(6) Uani 1 1 d . U . . .
 C5 C 0.7359(3) 0.3292(3) 0.75958(16) 0.0288(6) Uani 1 1 d . U . . .
 C37 C 0.5260(3) 0.4967(3) 0.71556(15) 0.0297(6) Uani 1 1 d . U . . .
 C18 C 0.8103(3) 0.7687(3) 0.84850(15) 0.0304(7) Uani 1 1 d . U . . .
 H18 H 0.776909 0.842952 0.859381 0.037 Uiso 1 1 calc R U . . .
 C45 C 0.6753(3) 0.5274(3) 0.48279(16) 0.0324(7) Uani 1 1 d . U . . .
 C41 C 0.7703(3) 0.8177(3) 0.49714(16) 0.0339(7) Uani 1 1 d . U . . .
 C12 C 0.8170(4) 0.7140(3) 0.96615(16) 0.0367(7) Uani 1 1 d . U . . .
 C38 C 0.4354(3) 0.5092(3) 0.76174(16) 0.0333(7) Uani 1 1 d . U . . .
 H38 H 0.435315 0.445916 0.786502 0.040 Uiso 1 1 calc R U . . .
 C8 C 0.8882(3) 0.2823(3) 0.85312(16) 0.0301(7) Uani 1 1 d . U . . .
 H8 H 0.940270 0.268714 0.885575 0.036 Uiso 1 1 calc R U . . .
 C43 C 0.9097(4) 0.8514(3) 0.41300(17) 0.0382(8) Uani 1 1 d . U . . .
 H43A H 0.941371 0.874585 0.446929 0.046 Uiso 1 1 calc R U . . .
 H43B H 0.909955 0.899515 0.374483 0.046 Uiso 1 1 calc R U . . .
 C4 C 0.7335(3) 0.2582(3) 0.81220(16) 0.0336(7) Uani 1 1 d . U . . .
 H4 H 0.676612 0.227938 0.815742 0.040 Uiso 1 1 calc R U . . .
 C25 C 0.6398(4) 0.9018(3) 0.72222(17) 0.0442(7) Uani 1 1 d . U . . .
 C3 C 0.8120(3) 0.2304(3) 0.85970(17) 0.0345(7) Uani 1 1 d . U . . .
 C33 C 0.3459(3) 0.6103(3) 0.77274(17) 0.0374(8) Uani 1 1 d D U . . .
 C35 C 0.4370(3) 0.6882(3) 0.68674(17) 0.0362(7) Uani 1 1 d . U . . .
 C26 C 0.6046(3) 0.8438(3) 0.68207(16) 0.0354(6) Uani 1 1 d . U . . .
 C46 C 0.6603(3) 0.5081(4) 0.41598(17) 0.0386(8) Uani 1 1 d . U . . .
 H46A H 0.658589 0.571915 0.387419 0.046 Uiso 1 1 calc R U . . .
 H46B H 0.584422 0.502547 0.414656 0.046 Uiso 1 1 calc R U . . .
 C42 C 0.7851(3) 0.8686(3) 0.43247(17) 0.0400(9) Uani 1 1 d . U . . .
 H42A H 0.736074 0.948539 0.431521 0.048 Uiso 1 1 calc R U . . .
 H42B H 0.756379 0.837117 0.401199 0.048 Uiso 1 1 calc R U . . .
 C47 C 0.7581(3) 0.4037(3) 0.39208(17) 0.0388(7) Uani 1 1 d . U . . .
 H47A H 0.759771 0.340160 0.420903 0.047 Uiso 1 1 calc R U . . .
 H47B H 0.740179 0.392354 0.349794 0.047 Uiso 1 1 calc R U . . .
 C34 C 0.3483(3) 0.6983(4) 0.73337(18) 0.0408(9) Uani 1 1 d . U . . .
 H34 H 0.286708 0.768653 0.738344 0.049 Uiso 1 1 calc R U . . .
 C27 C 0.4825(4) 0.8774(3) 0.68306(17) 0.0426(6) Uani 1 1 d . U . . .
 C2 C 0.8182(4) 0.1456(4) 0.91461(19) 0.0471(9) Uani 1 1 d . U . . .
 C32 C 0.2468(4) 0.6225(4) 0.82358(19) 0.0488(9) Uani 1 1 d D U . . .
 C11 C 0.8121(4) 0.6179(4) 1.01043(17) 0.0455(10) Uani 1 1 d . U . . .
 H11A H 0.750506 0.597931 0.998290 0.068 Uiso 1 1 calc R U . . .
 H11B H 0.795178 0.639683 1.054069 0.068 Uiso 1 1 calc R U . . .
 H11C H 0.887534 0.554589 1.007261 0.068 Uiso 1 1 calc R U . . .
 C10 C 0.8145(5) 0.1958(4) 0.97731(19) 0.0618(13) Uani 1 1 d . U . . .
 H10A H 0.742486 0.262475 0.981482 0.093 Uiso 1 1 calc R U . . .
 H10B H 0.882216 0.214317 0.977427 0.093 Uiso 1 1 calc R U . . .
 H10C H 0.816349 0.142433 1.012823 0.093 Uiso 1 1 calc R U . . .
 C20 C 0.7010(5) 0.8127(4) 0.9765(2) 0.0611(13) Uani 1 1 d . U . . .
 H20A H 0.701842 0.876250 0.949452 0.092 Uiso 1 1 calc R U . . .
 H20B H 0.689965 0.829935 1.020923 0.092 Uiso 1 1 calc R U . . .
 H20C H 0.636788 0.795145 0.965797 0.092 Uiso 1 1 calc R U . . .
 C24 C 0.5616(4) 0.9852(4) 0.75818(19) 0.0617(12) Uani 1 1 d . U . . .
 H24 H 0.590607 1.021268 0.783841 0.074 Uiso 1 1 calc R U . . .
 C19 C 0.9171(5) 0.7395(4) 0.9831(2) 0.0580(11) Uani 1 1 d . U . . .
 H19A H 0.991434 0.677662 0.973651 0.087 Uiso 1 1 calc R U . . .
 H19B H 0.909047 0.751471 1.028222 0.087 Uiso 1 1 calc R U . . .
 H19C H 0.915651 0.805933 0.958246 0.087 Uiso 1 1 calc R U . . .
 C23 C 0.4427(5) 1.0167(4) 0.7574(2) 0.0681(12) Uani 1 1 d D U . . .
 C28 C 0.4042(4) 0.9626(4) 0.71933(19) 0.0574(10) Uani 1 1 d . U . . .
 H28 H 0.322603 0.983364 0.717532 0.069 Uiso 1 1 calc R U . . .
 C1 C 0.7157(5) 0.1117(5) 0.9175(2) 0.0706(14) Uani 1 1 d . U . . .
 H1A H 0.723849 0.055633 0.952314 0.106 Uiso 1 1 calc R U . . .
 H1B H 0.714914 0.081735 0.877508 0.106 Uiso 1 1 calc R U . . .
 H1C H 0.642331 0.176028 0.924477 0.106 Uiso 1 1 calc R U . . .
 C9 C 0.9334(5) 0.0436(4) 0.9070(3) 0.0813(16) Uani 1 1 d . U . . .
 H9A H 0.999374 0.065183 0.905335 0.122 Uiso 1 1 calc R U . . .
 H9B H 0.935111 0.010459 0.867710 0.122 Uiso 1 1 calc R U . . .
 H9C H 0.939317 -0.009940 0.942968 0.122 Uiso 1 1 calc R U . . .
 C22 C 0.3652(8) 1.1241(7) 0.7917(4) 0.0643(16) Uani 0.639(6) 1 d D U P A 1
 C21 C 0.2692(9) 1.0964(8) 0.8267(5) 0.080(2) Uani 0.639(6) 1 d D U P A 1
 H21A H 0.223135 1.083724 0.796257 0.121 Uiso 0.639(6) 1 calc R U P A 1
 H21B H 0.218283 1.157645 0.851878 0.121 Uiso 0.639(6) 1 calc R U P A 1
 H21C H 0.303805 1.029912 0.854773 0.121 Uiso 0.639(6) 1 calc R U P A 1
 C30 C 0.4247(7) 1.1555(7) 0.8406(4) 0.0617(19) Uani 0.639(6) 1 d D U P A 1
 H30A H 0.465610 1.090725 0.868764 0.093 Uiso 0.639(6) 1 calc R U P A 1
 H30B H 0.365713 1.212915 0.865510 0.093 Uiso 0.639(6) 1 calc R U P A 1
 H30C H 0.480949 1.182920 0.819162 0.093 Uiso 0.639(6) 1 calc R U P A 1
 C49 C 1.0855(5) 0.4541(6) 0.4749(2) 0.0842(19) Uani 1 1 d . U . . .
 H49A H 1.137079 0.413008 0.508849 0.101 Uiso 0.83(6) 1 calc R U P . .
 H49B H 1.055217 0.532989 0.480624 0.101 Uiso 0.83(6) 1 calc R U P . .
 H49C H 1.020216 0.431639 0.476330 0.101 Uiso 0.83(6) 1 calc R U P . .
 H49D H 1.004595 0.505416 0.468353 0.101 Uiso 0.17(6) 1 calc R U P . .
 H49E H 1.086458 0.385435 0.496578 0.101 Uiso 0.17(6) 1 calc R U P . .
 H49F H 1.121459 0.486785 0.500872 0.101 Uiso 0.17(6) 1 calc R U P . .
 C29 C 0.3180(6) 1.2216(6) 0.7437(4) 0.0608(19) Uani 0.639(6) 1 d D U P A 1
 H29A H 0.383360 1.232299 0.719451 0.091 Uiso 0.639(6) 1 calc R U P A 1
 H29B H 0.270283 1.287832 0.765858 0.091 Uiso 0.639(6) 1 calc R U P A 1
 H29C H 0.270039 1.207806 0.714974 0.091 Uiso 0.639(6) 1 calc R U P A 1
 C31 C 0.2998(8) 0.5851(12) 0.8899(4) 0.066(3) Uani 0.491(8) 1 d D U P B 1
 H31A H 0.237438 0.589646 0.922372 0.100 Uiso 0.491(8) 1 calc R U P B 1
 H31B H 0.336954 0.633059 0.899336 0.100 Uiso 0.491(8) 1 calc R U P B 1
 H31C H 0.358225 0.509034 0.889581 0.100 Uiso 0.491(8) 1 calc R U P B 1
 C40 C 0.1529(11) 0.7390(10) 0.8256(7) 0.102(4) Uani 0.491(8) 1 d D U P B 1
 H40A H 0.090970 0.740247 0.857613 0.153 Uiso 0.491(8) 1 calc R U P B 1
 H40B H 0.119870 0.763403 0.784110 0.153 Uiso 0.491(8) 1 calc R U P B 1
 H40C H 0.187456 0.788260 0.836352 0.153 Uiso 0.491(8) 1 calc R U P B 1
 C39 C 0.1901(11) 0.5474(12) 0.8143(6) 0.082(3) Uani 0.491(8) 1 d D U P B 1
 H39A H 0.240724 0.472048 0.828489 0.123 Uiso 0.491(8) 1 calc R U P B 1
 H39B H 0.177157 0.550469 0.769341 0.123 Uiso 0.491(8) 1 calc R U P B 1
 H39C H 0.114900 0.570187 0.838868 0.123 Uiso 0.491(8) 1 calc R U P B 1
 C40A C 0.1333(8) 0.6532(13) 0.7871(5) 0.079(3) Uani 0.509(8) 1 d D U P B 2
 H40D H 0.145561 0.595368 0.759023 0.119 Uiso 0.509(8) 1 calc R U P B 2
 H40E H 0.116239 0.723154 0.762077 0.119 Uiso 0.509(8) 1 calc R U P B 2
 H40F H 0.067444 0.660279 0.817627 0.119 Uiso 0.509(8) 1 calc R U P B 2
 C31A C 0.2240(11) 0.7234(11) 0.8580(5) 0.079(3) Uani 0.509(8) 1 d D U P B 2
 H31D H 0.295892 0.715306 0.876369 0.118 Uiso 0.509(8) 1 calc R U P B 2
 H31E H 0.162754 0.731904 0.891721 0.118 Uiso 0.509(8) 1 calc R U P B 2
 H31F H 0.198672 0.788502 0.828153 0.118 Uiso 0.509(8) 1 calc R U P B 2
 C39A C 0.2647(12) 0.5191(10) 0.8606(6) 0.101(4) Uani 0.509(8) 1 d D U P B 2
 H39D H 0.188679 0.517739 0.874751 0.151 Uiso 0.509(8) 1 calc R U P B 2
 H39E H 0.308366 0.513031 0.897561 0.151 Uiso 0.509(8) 1 calc R U P B 2
 H39F H 0.308869 0.457321 0.834463 0.151 Uiso 0.509(8) 1 calc R U P B 2
 C30A C 0.3529(15) 1.1840(12) 0.8101(10) 0.085(3) Uani 0.361(6) 1 d D U P A 2
 H30D H 0.287551 1.234148 0.835878 0.127 Uiso 0.361(6) 1 calc R U P A 2
 H30E H 0.356805 1.219880 0.767995 0.127 Uiso 0.361(6) 1 calc R U P A 2
 H30F H 0.426074 1.165175 0.830391 0.127 Uiso 0.361(6) 1 calc R U P A 2
 C21A C 0.3412(16) 1.0250(13) 0.8696(6) 0.094(5) Uani 0.361(6) 1 d D U P A 2
 H21D H 0.422910 0.990287 0.880803 0.141 Uiso 0.361(6) 1 calc R U P A 2
 H21E H 0.309697 0.968802 0.870732 0.141 Uiso 0.361(6) 1 calc R U P A 2
 H21F H 0.295449 1.079635 0.899808 0.141 Uiso 0.361(6) 1 calc R U P A 2
 C29A C 0.2104(12) 1.1136(12) 0.7852(8) 0.072(3) Uani 0.361(6) 1 d D U P A 2
 H29D H 0.155040 1.161569 0.816065 0.109 Uiso 0.361(6) 1 calc R U P A 2
 H29E H 0.195016 1.047682 0.783881 0.109 Uiso 0.361(6) 1 calc R U P A 2
 H29F H 0.201050 1.152963 0.743250 0.109 Uiso 0.361(6) 1 calc R U P A 2
 C22A C 0.3346(12) 1.0804(13) 0.8042(7) 0.073(2) Uani 0.361(6) 1 d D U P A 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
 Co3 O9 2.164(2) 2_766 ?
 Co3 O2 2.091(2) 2_766 ?
 Co3 O21 2.207(2) . ?
 Co3 O10 2.081(2) 2_766 ?
 Co3 O18 2.021(2) . ?
 Co3 O19 2.038(3) . ?
 Co4 O9 2.099(2) 2_766 ?
 Co4 O21 2.227(3) . ?
 Co4 O12 2.069(2) 2_766 ?
 Co4 O8 2.119(3) 2_766 ?
 Co4 O17 2.029(2) . ?
 Co4 O16 2.036(2) 2_766 ?
 Co2 O21 2.304(2) 2_766 ?
 Co2 O12 2.049(2) . ?
 Co2 O11 2.078(3) . ?
 Co2 O15 2.022(3) . ?
 Co2 O6 2.091(3) . ?
 Co2 O14 2.017(3) . ?
 Co1 O21 2.239(2) 2_766 ?
 Co1 O10 2.051(2) . ?
 Co1 O11 2.157(3) . ?
 Co1 O13 2.015(2) . ?
 Co1 O20 2.044(3) 2_766 ?
 Co1 O4 2.102(3) . ?
 S1 O2 1.457(2) . ?
 S1 O1 1.441(2) . ?
 S1 C15 1.766(3) . ?
 S1 C7 1.753(4) . ?
 S4 O8 1.455(2) . ?
 S4 O7 1.436(3) . ?
 S4 C5 1.760(4) . ?
 S4 C37 1.767(4) . ?
 S2 O4 1.449(3) . ?
 S2 O3 1.439(3) . ?
 S2 C17 1.760(3) . ?
 S2 C25 1.761(5) . ?
 S3 O6 1.458(3) . ?
 S3 O5 1.436(3) . ?
 S3 C35 1.767(4) . ?
 S3 C27 1.755(5) . ?
 O9 C6 1.301(4) . ?
 O21 C49 1.478(5) . ?
 O10 C16 1.308(4) . ?
 O12 C36 1.300(4) . ?
 O11 C26 1.316(4) . ?
 O18 C44 1.258(5) . ?
 O19 C48 1.253(5) . ?
 O17 C44 1.255(4) . ?
 O15 C45 1.253(5) . ?
 O13 C41 1.250(5) . ?
 O20 C48 1.267(4) . ?
 O14 C41 1.259(5) . ?
 O16 C45 1.252(4) . ?
 C15 C16 1.428(4) . ?
 C15 C14 1.397(4) . ?
 C6 C7 1.428(5) . ?
 C6 C5 1.422(5) . ?
 C16 C17 1.418(5) . ?
 C17 C18 1.400(5) . ?
 C44 C43 1.520(5) . ?
 C14 H14 0.9500 . ?
 C14 C13 1.384(5) . ?
 C7 C8 1.383(5) . ?
 C48 C47 1.499(5) . ?
 C13 C18 1.386(5) . ?
 C13 C12 1.534(5) . ?
 C36 C37 1.420(5) . ?
 C36 C35 1.426(5) . ?
 C5 C4 1.399(5) . ?
 C37 C38 1.397(5) . ?
 C18 H18 0.9500 . ?
 C45 C46 1.515(5) . ?
 C41 C42 1.502(5) . ?
 C12 C11 1.533(5) . ?
 C12 C20 1.528(6) . ?
 C12 C19 1.515(6) . ?
 C38 H38 0.9500 . ?
 C38 C33 1.383(5) . ?
 C8 H8 0.9500 . ?
 C8 C3 1.386(5) . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C43 C42 1.509(6) . ?
 C4 H4 0.9500 . ?
 C4 C3 1.396(5) . ?
 C25 C26 1.421(6) . ?
 C25 C24 1.388(5) . ?
 C3 C2 1.527(5) . ?
 C33 C34 1.382(6) . ?
 C33 C32 1.536(5) . ?
 C35 C34 1.392(5) . ?
 C26 C27 1.410(6) . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C46 C47 1.527(5) . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 C34 H34 0.9500 . ?
 C27 C28 1.406(5) . ?
 C2 C10 1.543(6) . ?
 C2 C1 1.526(7) . ?
 C2 C9 1.538(7) . ?
 C32 C31 1.567(9) . ?
 C32 C40 1.522(11) . ?
 C32 C39 1.488(11) . ?
 C32 C40A 1.573(10) . ?
 C32 C31A 1.512(11) . ?
 C32 C39A 1.463(11) . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C24 H24 0.9500 . ?
 C24 C23 1.377(8) . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C23 C28 1.379(8) . ?
 C23 C22 1.572(8) . ?
 C23 C22A 1.589(12) . ?
 C28 H28 0.9500 . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C22 C21 1.513(13) . ?
 C22 C30 1.523(12) . ?
 C22 C29 1.518(11) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C49 H49D 0.9800 . ?
 C49 H49E 0.9800 . ?
 C49 H49F 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C40A H40D 0.9800 . ?
 C40A H40E 0.9800 . ?
 C40A H40F 0.9800 . ?
 C31A H31D 0.9800 . ?
 C31A H31E 0.9800 . ?
 C31A H31F 0.9800 . ?
 C39A H39D 0.9800 . ?
 C39A H39E 0.9800 . ?
 C39A H39F 0.9800 . ?
 C30A H30D 0.9800 . ?
 C30A H30E 0.9800 . ?
 C30A H30F 0.9800 . ?
 C30A C22A 1.514(17) . ?
 C21A H21D 0.9800 . ?
 C21A H21E 0.9800 . ?
 C21A H21F 0.9800 . ?
 C21A C22A 1.501(17) . ?
 C29A H29D 0.9800 . ?
 C29A H29E 0.9800 . ?
 C29A H29F 0.9800 . ?
 C29A C22A 1.522(16) . ?

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
 O9 Co3 O21 82.58(9) 2_766 . ?
 O2 Co3 O9 88.49(9) 2_766 2_766 ?
 O2 Co3 O21 165.45(9) 2_766 . ?
 O10 Co3 O9 86.03(10) 2_766 2_766 ?
 O10 Co3 O2 84.88(9) 2_766 2_766 ?
 O10 Co3 O21 83.07(9) 2_766 . ?
 O18 Co3 O9 94.20(10) . 2_766 ?
 O18 Co3 O2 90.61(10) . 2_766 ?
 O18 Co3 O21 101.44(10) . . ?
 O18 Co3 O10 175.48(10) . 2_766 ?
 O18 Co3 O19 86.94(11) . . ?
 O19 Co3 O9 177.12(10) . 2_766 ?
 O19 Co3 O2 88.86(10) . 2_766 ?
 O19 Co3 O21 99.80(10) . . ?
 O19 Co3 O10 92.63(10) . 2_766 ?
 O9 Co4 O21 83.60(9) 2_766 . ?
 O9 Co4 O8 91.54(9) 2_766 2_766 ?
 O12 Co4 O9 87.15(9) 2_766 2_766 ?
 O12 Co4 O21 85.22(10) 2_766 . ?
 O12 Co4 O8 84.59(10) 2_766 2_766 ?
 O8 Co4 O21 168.92(9) 2_766 . ?
 O17 Co4 O9 91.57(10) . 2_766 ?
 O17 Co4 O21 106.20(10) . . ?
 O17 Co4 O12 168.30(11) . 2_766 ?
 O17 Co4 O8 83.81(11) . 2_766 ?
 O17 Co4 O16 85.23(10) . 2_766 ?
 O16 Co4 O9 175.86(10) 2_766 2_766 ?
 O16 Co4 O21 94.75(10) 2_766 . ?
 O16 Co4 O12 96.52(10) 2_766 2_766 ?
 O16 Co4 O8 90.74(11) 2_766 2_766 ?
 O12 Co2 O21 83.71(9) . 2_766 ?
 O12 Co2 O11 90.42(10) . . ?
 O12 Co2 O6 87.45(10) . . ?
 O11 Co2 O21 84.05(9) . 2_766 ?
 O11 Co2 O6 90.40(11) . . ?
 O15 Co2 O21 98.20(10) . 2_766 ?
 O15 Co2 O12 91.86(11) . . ?
 O15 Co2 O11 176.96(11) . . ?
 O15 Co2 O6 87.69(11) . . ?
 O6 Co2 O21 169.51(9) . 2_766 ?
 O14 Co2 O21 100.69(10) . 2_766 ?
 O14 Co2 O12 174.55(12) . . ?
 O14 Co2 O11 93.22(11) . . ?
 O14 Co2 O15 84.37(12) . . ?
 O14 Co2 O6 88.47(11) . . ?
 O10 Co1 O21 82.97(9) . 2_766 ?
 O10 Co1 O11 87.64(10) . . ?
 O10 Co1 O4 87.49(10) . . ?
 O11 Co1 O21 83.86(10) . 2_766 ?
 O13 Co1 O21 93.80(11) . 2_766 ?
 O13 Co1 O10 172.70(11) . . ?
 O13 Co1 O11 98.56(10) . . ?
 O13 Co1 O20 84.79(11) . 2_766 ?
 O13 Co1 O4 96.70(11) . . ?
 O20 Co1 O21 104.79(10) 2_766 2_766 ?
 O20 Co1 O10 89.70(10) 2_766 . ?
 O20 Co1 O11 170.57(11) 2_766 . ?
 O20 Co1 O4 84.33(12) 2_766 . ?
 O4 Co1 O21 166.69(10) . 2_766 ?
 O4 Co1 O11 86.52(11) . . ?
 O2 S1 C15 108.91(15) . . ?
 O2 S1 C7 109.46(15) . . ?
 O1 S1 O2 116.43(15) . . ?
 O1 S1 C15 106.77(15) . . ?
 O1 S1 C7 106.91(16) . . ?
 C7 S1 C15 108.07(16) . . ?
 O8 S4 C5 109.66(16) . . ?
 O8 S4 C37 108.38(15) . . ?
 O7 S4 O8 116.34(16) . . ?
 O7 S4 C5 107.27(16) . . ?
 O7 S4 C37 107.68(17) . . ?
 C5 S4 C37 107.15(17) . . ?
 O4 S2 C17 110.31(16) . . ?
 O4 S2 C25 109.46(18) . . ?
 O3 S2 O4 116.07(18) . . ?
 O3 S2 C17 107.41(17) . . ?
 O3 S2 C25 108.4(2) . . ?
 C17 S2 C25 104.58(19) . . ?
 O6 S3 C35 109.78(17) . . ?
 O6 S3 C27 109.61(18) . . ?
 O5 S3 O6 115.79(17) . . ?
 O5 S3 C35 107.27(18) . . ?
 O5 S3 C27 108.2(2) . . ?
 C27 S3 C35 105.64(19) . . ?
 Co4 O9 Co3 89.56(8) 2_766 2_766 ?
 C6 O9 Co3 129.8(2) . 2_766 ?
 C6 O9 Co4 128.9(2) . 2_766 ?
 S1 O2 Co3 120.63(14) . 2_766 ?
 Co3 O21 Co4 85.28(8) . . ?
 Co3 O21 Co2 143.39(11) . 2_766 ?
 Co3 O21 Co1 85.14(9) . 2_766 ?
 Co4 O21 Co2 83.60(9) . 2_766 ?
 Co4 O21 Co1 144.29(11) . 2_766 ?
 Co1 O21 Co2 83.90(8) 2_766 2_766 ?
 C49 O21 Co3 105.8(3) . . ?
 C49 O21 Co4 107.5(3) . . ?
 C49 O21 Co2 110.8(3) . 2_766 ?
 C49 O21 Co1 108.2(3) . 2_766 ?
 Co1 O10 Co3 93.42(9) . 2_766 ?
 C16 O10 Co3 133.4(2) . 2_766 ?
 C16 O10 Co1 133.1(2) . . ?
 Co2 O12 Co4 94.35(10) . 2_766 ?
 C36 O12 Co4 132.9(2) . 2_766 ?
 C36 O12 Co2 132.7(2) . . ?
 Co2 O11 Co1 91.62(9) . . ?
 C26 O11 Co2 130.4(3) . . ?
 C26 O11 Co1 132.7(3) . . ?
 S4 O8 Co4 118.49(15) . 2_766 ?
 C44 O18 Co3 129.6(2) . . ?
 C48 O19 Co3 129.5(2) . . ?
 C44 O17 Co4 127.8(2) . . ?
 C45 O15 Co2 129.0(2) . . ?
 C41 O13 Co1 129.6(3) . . ?
 S3 O6 Co2 118.50(15) . . ?
 C48 O20 Co1 127.7(2) . 2_766 ?
 C41 O14 Co2 126.5(2) . . ?
 S2 O4 Co1 120.98(16) . . ?
 C45 O16 Co4 128.1(2) . 2_766 ?
 C16 C15 S1 123.2(2) . . ?
 C14 C15 S1 114.3(2) . . ?
 C14 C15 C16 122.3(3) . . ?
 O9 C6 C7 122.8(3) . . ?
 O9 C6 C5 123.5(3) . . ?
 C5 C6 C7 113.6(3) . . ?
 O10 C16 C15 122.9(3) . . ?
 O10 C16 C17 123.1(3) . . ?
 C17 C16 C15 114.0(3) . . ?
 C16 C17 S2 124.4(2) . . ?
 C18 C17 S2 113.5(3) . . ?
 C18 C17 C16 122.1(3) . . ?
 O18 C44 C43 118.0(3) . . ?
 O17 C44 O18 124.0(3) . . ?
 O17 C44 C43 117.9(3) . . ?
 C15 C14 H14 118.7 . . ?
 C13 C14 C15 122.6(3) . . ?
 C13 C14 H14 118.7 . . ?
 C6 C7 S1 120.8(3) . . ?
 C8 C7 S1 116.8(3) . . ?
 C8 C7 C6 122.4(3) . . ?
 O19 C48 O20 123.4(4) . . ?
 O19 C48 C47 119.5(3) . . ?
 O20 C48 C47 117.0(3) . . ?
 C14 C13 C18 116.1(3) . . ?
 C14 C13 C12 123.3(3) . . ?
 C18 C13 C12 120.5(3) . . ?
 O12 C36 C37 123.7(3) . . ?
 O12 C36 C35 123.1(3) . . ?
 C37 C36 C35 113.2(3) . . ?
 C6 C5 S4 122.3(2) . . ?
 C4 C5 S4 115.1(3) . . ?
 C4 C5 C6 122.6(3) . . ?
 C36 C37 S4 122.9(3) . . ?
 C38 C37 S4 114.2(3) . . ?
 C38 C37 C36 122.9(3) . . ?
 C17 C18 H18 118.6 . . ?
 C13 C18 C17 122.8(3) . . ?
 C13 C18 H18 118.6 . . ?
 O15 C45 C46 117.0(3) . . ?
 O16 C45 O15 124.5(3) . . ?
 O16 C45 C46 118.5(3) . . ?
 O13 C41 O14 124.0(3) . . ?
 O13 C41 C42 119.3(4) . . ?
 O14 C41 C42 116.8(3) . . ?
 C11 C12 C13 111.4(3) . . ?
 C20 C12 C13 110.5(3) . . ?
 C20 C12 C11 107.3(3) . . ?
 C19 C12 C13 108.6(3) . . ?
 C19 C12 C11 108.9(3) . . ?
 C19 C12 C20 110.1(4) . . ?
 C37 C38 H38 118.8 . . ?
 C33 C38 C37 122.4(3) . . ?
 C33 C38 H38 118.8 . . ?
 C7 C8 H8 118.4 . . ?
 C7 C8 C3 123.3(3) . . ?
 C3 C8 H8 118.4 . . ?
 C44 C43 H43A 108.6 . . ?
 C44 C43 H43B 108.6 . . ?
 H43A C43 H43B 107.6 . . ?
 C42 C43 C44 114.6(3) . . ?
 C42 C43 H43A 108.6 . . ?
 C42 C43 H43B 108.6 . . ?
 C5 C4 H4 118.9 . . ?
 C3 C4 C5 122.2(4) . . ?
 C3 C4 H4 118.9 . . ?
 C26 C25 S2 121.8(3) . . ?
 C24 C25 S2 114.8(4) . . ?
 C24 C25 C26 123.4(5) . . ?
 C8 C3 C4 115.6(3) . . ?
 C8 C3 C2 121.1(3) . . ?
 C4 C3 C2 123.2(4) . . ?
 C38 C33 C32 121.7(4) . . ?
 C34 C33 C38 116.0(3) . . ?
 C34 C33 C32 122.2(4) . . ?
 C36 C35 S3 123.6(3) . . ?
 C34 C35 S3 113.9(3) . . ?
 C34 C35 C36 122.6(3) . . ?
 O11 C26 C25 122.5(4) . . ?
 O11 C26 C27 123.8(4) . . ?
 C27 C26 C25 113.6(3) . . ?
 C45 C46 H46A 109.1 . . ?
 C45 C46 H46B 109.1 . . ?
 C45 C46 C47 112.6(3) . . ?
 H46A C46 H46B 107.8 . . ?
 C47 C46 H46A 109.1 . . ?
 C47 C46 H46B 109.1 . . ?
 C41 C42 C43 113.7(3) . . ?
 C41 C42 H42A 108.8 . . ?
 C41 C42 H42B 108.8 . . ?
 C43 C42 H42A 108.8 . . ?
 C43 C42 H42B 108.8 . . ?
 H42A C42 H42B 107.7 . . ?
 C48 C47 C46 113.8(3) . . ?
 C48 C47 H47A 108.8 . . ?
 C48 C47 H47B 108.8 . . ?
 C46 C47 H47A 108.8 . . ?
 C46 C47 H47B 108.8 . . ?
 H47A C47 H47B 107.7 . . ?
 C33 C34 C35 122.8(4) . . ?
 C33 C34 H34 118.6 . . ?
 C35 C34 H34 118.6 . . ?
 C26 C27 S3 122.4(3) . . ?
 C28 C27 S3 115.1(4) . . ?
 C28 C27 C26 122.4(5) . . ?
 C3 C2 C10 109.1(4) . . ?
 C3 C2 C9 109.1(4) . . ?
 C1 C2 C3 111.7(4) . . ?
 C1 C2 C10 108.1(4) . . ?
 C1 C2 C9 109.4(4) . . ?
 C9 C2 C10 109.3(4) . . ?
 C33 C32 C31 109.1(4) . . ?
 C33 C32 C40A 106.2(5) . . ?
 C40 C32 C33 113.8(5) . . ?
 C40 C32 C31 108.9(8) . . ?
 C39 C32 C33 110.7(5) . . ?
 C39 C32 C31 105.6(8) . . ?
 C39 C32 C40 108.4(9) . . ?
 C31A C32 C33 107.7(5) . . ?
 C31A C32 C40A 104.6(7) . . ?
 C39A C32 C33 112.5(5) . . ?
 C39A C32 C40A 106.0(9) . . ?
 C39A C32 C31A 118.8(8) . . ?
 C12 C11 H11A 109.5 . . ?
 C12 C11 H11B 109.5 . . ?
 C12 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C2 C10 H10A 109.5 . . ?
 C2 C10 H10B 109.5 . . ?
 C2 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C12 C20 H20A 109.5 . . ?
 C12 C20 H20B 109.5 . . ?
 C12 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C25 C24 H24 119.3 . . ?
 C23 C24 C25 121.4(5) . . ?
 C23 C24 H24 119.3 . . ?
 C12 C19 H19A 109.5 . . ?
 C12 C19 H19B 109.5 . . ?
 C12 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C24 C23 C28 117.4(4) . . ?
 C24 C23 C22 115.3(6) . . ?
 C24 C23 C22A 133.8(7) . . ?
 C28 C23 C22 126.4(6) . . ?
 C28 C23 C22A 106.4(7) . . ?
 C27 C28 H28 119.1 . . ?
 C23 C28 C27 121.8(5) . . ?
 C23 C28 H28 119.1 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C2 C9 H9A 109.5 . . ?
 C2 C9 H9B 109.5 . . ?
 C2 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C21 C22 C23 103.4(7) . . ?
 C21 C22 C30 107.0(7) . . ?
 C21 C22 C29 112.3(8) . . ?
 C30 C22 C23 115.9(7) . . ?
 C29 C22 C23 110.6(6) . . ?
 C29 C22 C30 107.6(8) . . ?
 C22 C21 H21A 109.5 . . ?
 C22 C21 H21B 109.5 . . ?
 C22 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C22 C30 H30A 109.5 . . ?
 C22 C30 H30B 109.5 . . ?
 C22 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 O21 C49 H49A 109.5 . . ?
 O21 C49 H49B 109.5 . . ?
 O21 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 H49D C49 H49E 109.5 . . ?
 H49D C49 H49F 109.5 . . ?
 H49E C49 H49F 109.5 . . ?
 C22 C29 H29A 109.5 . . ?
 C22 C29 H29B 109.5 . . ?
 C22 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C32 C31 H31A 109.5 . . ?
 C32 C31 H31B 109.5 . . ?
 C32 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 C32 C40 H40A 109.5 . . ?
 C32 C40 H40B 109.5 . . ?
 C32 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C32 C39 H39A 109.5 . . ?
 C32 C39 H39B 109.5 . . ?
 C32 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C32 C40A H40D 109.5 . . ?
 C32 C40A H40E 109.5 . . ?
 C32 C40A H40F 109.5 . . ?
 H40D C40A H40E 109.5 . . ?
 H40D C40A H40F 109.5 . . ?
 H40E C40A H40F 109.5 . . ?
 C32 C31A H31D 109.5 . . ?
 C32 C31A H31E 109.5 . . ?
 C32 C31A H31F 109.5 . . ?
 H31D C31A H31E 109.5 . . ?
 H31D C31A H31F 109.5 . . ?
 H31E C31A H31F 109.5 . . ?
 C32 C39A H39D 109.5 . . ?
 C32 C39A H39E 109.5 . . ?
 C32 C39A H39F 109.5 . . ?
 H39D C39A H39E 109.5 . . ?
 H39D C39A H39F 109.5 . . ?
 H39E C39A H39F 109.5 . . ?
 H30D C30A H30E 109.5 . . ?
 H30D C30A H30F 109.5 . . ?
 H30E C30A H30F 109.5 . . ?
 C22A C30A H30D 109.5 . . ?
 C22A C30A H30E 109.5 . . ?
 C22A C30A H30F 109.5 . . ?
 H21D C21A H21E 109.5 . . ?
 H21D C21A H21F 109.5 . . ?
 H21E C21A H21F 109.5 . . ?
 C22A C21A H21D 109.5 . . ?
 C22A C21A H21E 109.5 . . ?
 C22A C21A H21F 109.5 . . ?
 H29D C29A H29E 109.5 . . ?
 H29D C29A H29F 109.5 . . ?
 H29E C29A H29F 109.5 . . ?
 C22A C29A H29D 109.5 . . ?
 C22A C29A H29E 109.5 . . ?
 C22A C29A H29F 109.5 . . ?
 C30A C22A C23 101.0(11) . . ?
 C30A C22A C29A 108.2(12) . . ?
 C21A C22A C23 113.6(11) . . ?
 C21A C22A C30A 106.2(13) . . ?
 C21A C22A C29A 106.6(13) . . ?
 C29A C22A C23 120.2(10) . . ?

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
 Co3 O9 C6 C7 26.8(4) 2_766 . . . ?
 Co3 O9 C6 C5 -155.4(3) 2_766 . . . ?
 Co3 O10 C16 C15 -0.4(5) 2_766 . . . ?
 Co3 O10 C16 C17 177.4(3) 2_766 . . . ?
 Co3 O18 C44 O17 -11.5(5) . . . . ?
 Co3 O18 C44 C43 166.4(2) . . . . ?
 Co3 O19 C48 O20 17.8(5) . . . . ?
 Co3 O19 C48 C47 -159.6(2) . . . . ?
 Co4 O9 C6 C7 158.0(2) 2_766 . . . ?
 Co4 O9 C6 C5 -24.2(5) 2_766 . . . ?
 Co4 O12 C36 C37 -0.7(5) 2_766 . . . ?
 Co4 O12 C36 C35 179.8(3) 2_766 . . . ?
 Co4 O17 C44 O18 0.6(5) . . . . ?
 Co4 O17 C44 C43 -177.2(2) . . . . ?
 Co4 O16 C45 O15 -3.8(6) 2_766 . . . ?
 Co4 O16 C45 C46 177.4(3) 2_766 . . . ?
 Co2 O12 C36 C37 -179.5(3) . . . . ?
 Co2 O12 C36 C35 1.0(5) . . . . ?
 Co2 O11 C26 C25 -164.8(3) . . . . ?
 Co2 O11 C26 C27 18.2(5) . . . . ?
 Co2 O15 C45 O16 15.6(6) . . . . ?
 Co2 O15 C45 C46 -165.5(3) . . . . ?
 Co2 O14 C41 O13 -25.5(5) . . . . ?
 Co2 O14 C41 C42 155.6(3) . . . . ?
 Co1 O10 C16 C15 178.1(2) . . . . ?
 Co1 O10 C16 C17 -4.1(6) . . . . ?
 Co1 O11 C26 C25 -18.3(5) . . . . ?
 Co1 O11 C26 C27 164.7(3) . . . . ?
 Co1 O13 C41 O14 7.9(6) . . . . ?
 Co1 O13 C41 C42 -173.2(2) . . . . ?
 Co1 O20 C48 O19 -6.3(5) 2_766 . . . ?
 Co1 O20 C48 C47 171.2(2) 2_766 . . . ?
 S1 C15 C16 O10 7.2(5) . . . . ?
 S1 C15 C16 C17 -170.8(3) . . . . ?
 S1 C15 C14 C13 172.4(3) . . . . ?
 S1 C7 C8 C3 178.0(3) . . . . ?
 S4 C5 C4 C3 -177.1(3) . . . . ?
 S4 C37 C38 C33 -176.4(3) . . . . ?
 S2 C17 C18 C13 179.6(3) . . . . ?
 S2 C25 C26 O11 -1.9(5) . . . . ?
 S2 C25 C26 C27 175.4(3) . . . . ?
 S2 C25 C24 C23 -176.2(4) . . . . ?
 S3 C35 C34 C33 178.6(3) . . . . ?
 S3 C27 C28 C23 175.9(4) . . . . ?
 O9 C6 C7 S1 4.2(5) . . . . ?
 O9 C6 C7 C8 -176.7(3) . . . . ?
 O9 C6 C5 S4 -5.2(5) . . . . ?
 O9 C6 C5 C4 176.8(3) . . . . ?
 O2 S1 C15 C16 22.6(4) . . . . ?
 O2 S1 C15 C14 -152.1(3) . . . . ?
 O2 S1 C7 C6 -48.3(3) . . . . ?
 O2 S1 C7 C8 132.5(3) . . . . ?
 O10 C16 C17 S2 0.2(6) . . . . ?
 O10 C16 C17 C18 179.6(4) . . . . ?
 O12 C36 C37 S4 -6.7(5) . . . . ?
 O12 C36 C37 C38 176.7(3) . . . . ?
 O12 C36 C35 S3 3.9(6) . . . . ?
 O12 C36 C35 C34 -176.4(4) . . . . ?
 O11 C26 C27 S3 1.5(5) . . . . ?
 O11 C26 C27 C28 178.9(4) . . . . ?
 O8 S4 C5 C6 47.8(3) . . . . ?
 O8 S4 C5 C4 -134.1(3) . . . . ?
 O8 S4 C37 C36 -24.7(4) . . . . ?
 O8 S4 C37 C38 152.2(3) . . . . ?
 O18 C44 C43 C42 29.0(4) . . . . ?
 O1 S1 O2 Co3 -179.02(15) . . . 2_766 ?
 O1 S1 C15 C16 149.1(3) . . . . ?
 O1 S1 C15 C14 -25.6(3) . . . . ?
 O1 S1 C7 C6 -175.2(3) . . . . ?
 O1 S1 C7 C8 5.6(3) . . . . ?
 O19 C48 C47 C46 -30.0(5) . . . . ?
 O17 C44 C43 C42 -153.0(3) . . . . ?
 O7 S4 O8 Co4 -178.01(15) . . . 2_766 ?
 O7 S4 C5 C6 175.0(3) . . . . ?
 O7 S4 C5 C4 -6.9(3) . . . . ?
 O7 S4 C37 C36 -151.3(3) . . . . ?
 O7 S4 C37 C38 25.6(3) . . . . ?
 O15 C45 C46 C47 154.6(4) . . . . ?
 O13 C41 C42 C43 20.7(5) . . . . ?
 O6 S3 C35 C36 25.7(4) . . . . ?
 O6 S3 C35 C34 -154.0(3) . . . . ?
 O6 S3 C27 C26 -41.7(3) . . . . ?
 O6 S3 C27 C28 140.8(3) . . . . ?
 O20 C48 C47 C46 152.4(3) . . . . ?
 O14 C41 C42 C43 -160.4(3) . . . . ?
 O4 S2 C17 C16 -25.8(4) . . . . ?
 O4 S2 C17 C18 154.8(3) . . . . ?
 O4 S2 C25 C26 41.9(4) . . . . ?
 O4 S2 C25 C24 -141.3(3) . . . . ?
 O16 C45 C46 C47 -26.4(5) . . . . ?
 O3 S2 O4 Co1 175.26(18) . . . . ?
 O3 S2 C17 C16 -153.2(3) . . . . ?
 O3 S2 C17 C18 27.4(4) . . . . ?
 O3 S2 C25 C26 169.3(3) . . . . ?
 O3 S2 C25 C24 -13.8(4) . . . . ?
 O5 S3 O6 Co2 -178.4(2) . . . . ?
 O5 S3 C35 C36 152.3(3) . . . . ?
 O5 S3 C35 C34 -27.4(4) . . . . ?
 O5 S3 C27 C26 -168.8(3) . . . . ?
 O5 S3 C27 C28 13.7(4) . . . . ?
 C15 S1 O2 Co3 -58.3(2) . . . 2_766 ?
 C15 S1 C7 C6 70.2(3) . . . . ?
 C15 S1 C7 C8 -109.0(3) . . . . ?
 C15 C16 C17 S2 178.3(3) . . . . ?
 C15 C16 C17 C18 -2.4(5) . . . . ?
 C15 C14 C13 C18 -0.1(5) . . . . ?
 C15 C14 C13 C12 -176.5(4) . . . . ?
 C6 C7 C8 C3 -1.2(6) . . . . ?
 C6 C5 C4 C3 1.0(6) . . . . ?
 C16 C15 C14 C13 -2.3(6) . . . . ?
 C16 C17 C18 C13 0.2(6) . . . . ?
 C17 S2 O4 Co1 52.8(2) . . . . ?
 C17 S2 C25 C26 -76.3(3) . . . . ?
 C17 S2 C25 C24 100.5(3) . . . . ?
 C44 C43 C42 C41 69.9(4) . . . . ?
 C14 C15 C16 O10 -178.6(3) . . . . ?
 C14 C15 C16 C17 3.4(5) . . . . ?
 C14 C13 C18 C17 1.1(6) . . . . ?
 C14 C13 C12 C11 -22.8(5) . . . . ?
 C14 C13 C12 C20 -142.1(4) . . . . ?
 C14 C13 C12 C19 97.1(5) . . . . ?
 C7 S1 O2 Co3 59.7(2) . . . 2_766 ?
 C7 S1 C15 C16 -96.2(3) . . . . ?
 C7 S1 C15 C14 89.1(3) . . . . ?
 C7 C6 C5 S4 172.8(2) . . . . ?
 C7 C6 C5 C4 -5.2(5) . . . . ?
 C7 C8 C3 C4 -3.3(6) . . . . ?
 C7 C8 C3 C2 174.7(4) . . . . ?
 C36 C37 C38 C33 0.4(6) . . . . ?
 C36 C35 C34 C33 -1.2(7) . . . . ?
 C5 S4 O8 Co4 -56.1(2) . . . 2_766 ?
 C5 S4 C37 C36 93.6(3) . . . . ?
 C5 S4 C37 C38 -89.5(3) . . . . ?
 C5 C6 C7 S1 -173.9(2) . . . . ?
 C5 C6 C7 C8 5.3(5) . . . . ?
 C5 C4 C3 C8 3.4(6) . . . . ?
 C5 C4 C3 C2 -174.6(4) . . . . ?
 C37 S4 O8 Co4 60.6(2) . . . 2_766 ?
 C37 S4 C5 C6 -69.6(3) . . . . ?
 C37 S4 C5 C4 108.5(3) . . . . ?
 C37 C36 C35 S3 -175.6(3) . . . . ?
 C37 C36 C35 C34 4.1(6) . . . . ?
 C37 C38 C33 C34 2.7(6) . . . . ?
 C37 C38 C33 C32 179.8(4) . . . . ?
 C18 C13 C12 C11 160.9(4) . . . . ?
 C18 C13 C12 C20 41.7(5) . . . . ?
 C18 C13 C12 C19 -79.2(5) . . . . ?
 C45 C46 C47 C48 -63.0(4) . . . . ?
 C12 C13 C18 C17 177.6(4) . . . . ?
 C38 C33 C34 C35 -2.4(6) . . . . ?
 C38 C33 C32 C31 61.8(8) . . . . ?
 C38 C33 C32 C40 -176.4(9) . . . . ?
 C38 C33 C32 C39 -53.9(8) . . . . ?
 C38 C33 C32 C40A -110.8(7) . . . . ?
 C38 C33 C32 C31A 137.5(7) . . . . ?
 C38 C33 C32 C39A 4.7(10) . . . . ?
 C8 C3 C2 C10 52.4(5) . . . . ?
 C8 C3 C2 C1 171.9(4) . . . . ?
 C8 C3 C2 C9 -67.0(5) . . . . ?
 C4 C3 C2 C10 -129.7(4) . . . . ?
 C4 C3 C2 C1 -10.2(6) . . . . ?
 C4 C3 C2 C9 110.9(5) . . . . ?
 C25 S2 O4 Co1 -61.7(2) . . . . ?
 C25 S2 C17 C16 91.8(4) . . . . ?
 C25 S2 C17 C18 -87.6(3) . . . . ?
 C25 C26 C27 S3 -175.7(3) . . . . ?
 C25 C26 C27 C28 1.7(5) . . . . ?
 C25 C24 C23 C28 -0.3(7) . . . . ?
 C25 C24 C23 C22 -170.5(5) . . . . ?
 C25 C24 C23 C22A 159.6(10) . . . . ?
 C35 S3 O6 Co2 -56.8(2) . . . . ?
 C35 S3 C27 C26 76.5(3) . . . . ?
 C35 S3 C27 C28 -101.0(3) . . . . ?
 C35 C36 C37 S4 172.9(3) . . . . ?
 C35 C36 C37 C38 -3.7(5) . . . . ?
 C26 C25 C24 C23 0.6(7) . . . . ?
 C26 C27 C28 C23 -1.6(7) . . . . ?
 C34 C33 C32 C31 -121.2(7) . . . . ?
 C34 C33 C32 C40 0.5(10) . . . . ?
 C34 C33 C32 C39 123.0(8) . . . . ?
 C34 C33 C32 C40A 66.1(8) . . . . ?
 C34 C33 C32 C31A -45.6(8) . . . . ?
 C34 C33 C32 C39A -178.3(9) . . . . ?
 C27 S3 O6 Co2 58.8(2) . . . . ?
 C27 S3 C35 C36 -92.4(4) . . . . ?
 C27 S3 C35 C34 87.9(3) . . . . ?
 C32 C33 C34 C35 -179.4(4) . . . . ?
 C24 C25 C26 O11 -178.4(4) . . . . ?
 C24 C25 C26 C27 -1.2(6) . . . . ?
 C24 C23 C28 C27 0.8(7) . . . . ?
 C24 C23 C22 C21 -138.6(7) . . . . ?
 C24 C23 C22 C30 -21.8(10) . . . . ?
 C24 C23 C22 C29 101.0(7) . . . . ?
 C24 C23 C22A C30A 54.3(15) . . . . ?
 C24 C23 C22A C21A -59.0(17) . . . . ?
 C24 C23 C22A C29A 173.0(10) . . . . ?
 C28 C23 C22 C21 52.2(10) . . . . ?
 C28 C23 C22 C30 169.0(6) . . . . ?
 C28 C23 C22 C29 -68.2(10) . . . . ?
 C28 C23 C22A C30A -144.3(10) . . . . ?
 C28 C23 C22A C21A 102.4(13) . . . . ?
 C28 C23 C22A C29A -25.5(15) . . . . ?
 C22 C23 C28 C27 169.8(6) . . . . ?
 C22A C23 C28 C27 -164.2(7) . . . . ?

_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 -0.846 0.000 0.500 450.3 112.2 ?
 2 0.500 0.042 0.000 319.1 70.6 ?

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