# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1686
 
data_complex1a 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C21 H12 Co4 O11 S3' 
_chemical_formula_weight          772.21 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.3957(3) 
_cell_length_b                    10.4236(3) 
_cell_length_c                    12.7370(3) 
_cell_angle_alpha                 97.388(2) 
_cell_angle_beta                  93.166(2) 
_cell_angle_gamma                 96.499(2) 
_cell_volume                      1356.52(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     180(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             dark
_exptl_crystal_size_max           0.23 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.891 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              764 
_exptl_absorpt_coefficient_mu     2.690 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       180(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        NoniusKappaCCD 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10450 
_diffrn_reflns_av_R_equivalents   0.0263 
_diffrn_reflns_av_sigmaI/netI     0.0401 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          1.62 
_diffrn_reflns_theta_max          27.47 
_reflns_number_total              6217 
_reflns_number_observed           5422 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'teXsan' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0190P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6217 
_refine_ls_number_parameters      352 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0364 
_refine_ls_R_factor_obs           0.0253 
_refine_ls_wR_factor_all          0.1086 
_refine_ls_wR_factor_obs          0.0736 
_refine_ls_goodness_of_fit_all    1.207 
_refine_ls_goodness_of_fit_obs    0.879 
_refine_ls_restrained_S_all       1.207 
_refine_ls_restrained_S_obs       0.879 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_mean         0.000 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Co1 Co 0.69000(3) 0.77841(3) 0.96639(3) 0.02225(10) Uani 1 d . . 
Co2 Co 0.75116(3) 0.56516(3) 0.89080(3) 0.02271(10) Uani 1 d . . 
Co3 Co 0.75075(3) 0.87224(3) 0.61685(3) 0.02242(10) Uani 1 d . . 
Co4 Co 0.53064(3) 0.78434(3) 0.65669(3) 0.02463(11) Uani 1 d . . 
S1 S 1.03293(7) 0.93641(6) 0.85785(5) 0.0288(2) Uani 1 d . . 
S2 S 0.96120(7) 0.85788(6) 0.58320(5) 0.02559(15) Uani 1 d . . 
S3 S 0.84292(7) 0.53111(6) 0.51615(5) 0.0271(2) Uani 1 d . . 
O1 O 0.4055(2) 0.7101(2) 0.9496(2) 0.0460(5) Uani 1 d . . 
C1 C 0.5144(3) 0.7377(3) 0.9573(2) 0.0320(6) Uani 1 d . . 
O2 O 0.7781(2) 0.7798(2) 1.1917(2) 0.0481(6) Uani 1 d . . 
C2 C 0.7418(3) 0.7794(3) 1.1066(2) 0.0307(6) Uani 1 d . . 
O3 O 0.7082(3) 1.0603(2) 0.9634(2) 0.0502(6) Uani 1 d . . 
C3 C 0.7005(3) 0.9519(3) 0.9652(2) 0.0305(6) Uani 1 d . . 
O4 O 0.4962(3) 0.4095(3) 0.8323(2) 0.0682(8) Uani 1 d . . 
C4 C 0.5926(3) 0.4705(3) 0.8558(2) 0.0371(7) Uani 1 d . . 
O5 O 0.8499(2) 0.4885(2) 1.0924(2) 0.0510(6) Uani 1 d . . 
C5 C 0.8092(3) 0.5154(3) 1.0147(2) 0.0326(6) Uani 1 d . . 
O6 O 0.9031(3) 0.4125(2) 0.7460(2) 0.0520(6) Uani 1 d . . 
C6 C 0.8436(3) 0.4721(3) 0.8015(2) 0.0323(6) Uani 1 d . . 
O7 O 0.7915(3) 1.1294(2) 0.7500(2) 0.0540(6) Uani 1 d . . 
C7 C 0.7793(3) 1.0311(3) 0.6991(2) 0.0332(6) Uani 1 d . . 
O8 O 0.6804(3) 0.9412(3) 0.4067(2) 0.0550(7) Uani 1 d . . 
C8 C 0.7107(3) 0.9149(3) 0.4878(2) 0.0341(7) Uani 1 d . . 
O9 O 0.4709(2) 1.0125(2) 0.7996(2) 0.0526(6) Uani 1 d . . 
C9 C 0.4934(3) 0.9255(3) 0.7442(2) 0.0337(6) Uani 1 d . . 
O10 O 0.3452(2) 0.5799(3) 0.7201(2) 0.0516(6) Uani 1 d . . 
C10 C 0.4190(3) 0.6588(3) 0.6974(2) 0.0340(6) Uani 1 d . . 
O11 O 0.3942(3) 0.7869(3) 0.4478(2) 0.0610(7) Uani 1 d . . 
C11 C 0.4463(3) 0.7885(3) 0.5283(2) 0.0378(7) Uani 1 d . . 
C12 C 0.7457(2) 0.7270(2) 0.8223(2) 0.0200(5) Uani 1 d . . 
C13 C 0.8458(2) 0.7403(2) 0.8966(2) 0.0200(5) Uani 1 d . . 
C14 C 0.9844(3) 0.7925(3) 0.9200(2) 0.0266(5) Uani 1 d . . 
H14A H 1.0384(3) 0.7237(3) 0.8956(2) 0.032 Uiso 1 calc R . 
H14B H 1.0019(3) 0.8145(3) 0.9978(2) 0.032 Uiso 1 calc R . 
C15 C 1.1306(3) 0.8636(3) 0.7583(2) 0.0330(6) Uani 1 d . . 
H15A H 1.1796(3) 0.9340(3) 0.7262(2) 0.040 Uiso 1 calc R . 
H15B H 1.1944(3) 0.8165(3) 0.7935(2) 0.040 Uiso 1 calc R . 
C16 C 1.0519(3) 0.7689(3) 0.6698(2) 0.0300(6) Uani 1 d . . 
H16A H 0.9911(3) 0.7070(3) 0.7012(2) 0.036 Uiso 1 calc R . 
H16B H 1.1112(3) 0.7184(3) 0.6279(2) 0.036 Uiso 1 calc R . 
C17 C 0.9688(3) 0.7616(3) 0.4541(2) 0.0302(6) Uani 1 d . . 
H17A H 0.9659(3) 0.8209(3) 0.3994(2) 0.036 Uiso 1 calc R . 
H17B H 1.0543(3) 0.7283(3) 0.4528(2) 0.036 Uiso 1 calc R . 
C18 C 0.8643(3) 0.6461(3) 0.4211(2) 0.0295(6) Uani 1 d . . 
H18A H 0.8858(3) 0.5987(3) 0.3532(2) 0.035 Uiso 1 calc R . 
H18B H 0.7806(3) 0.6801(3) 0.4080(2) 0.035 Uiso 1 calc R . 
C19 C 0.6827(3) 0.5605(2) 0.5570(2) 0.0254(5) Uani 1 d . . 
H19A H 0.6219(3) 0.5503(2) 0.4931(2) 0.030 Uiso 1 calc R . 
H19B H 0.6519(3) 0.4937(2) 0.6016(2) 0.030 Uiso 1 calc R . 
C20 C 0.6798(2) 0.6921(2) 0.6176(2) 0.0216(5) Uani 1 d . . 
C21 C 0.7046(2) 0.7517(2) 0.7188(2) 0.0193(5) Uani 1 d . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Co1 0.0215(2) 0.0254(2) 0.0195(2) 0.00021(13) 0.00289(13) 0.00386(14) 
Co2 0.0236(2) 0.0204(2) 0.0245(2) 0.00490(13) 0.00178(14) 0.00256(14) 
Co3 0.0266(2) 0.0209(2) 0.0215(2) 0.00428(13) 0.00324(14) 0.00815(14) 
Co4 0.0205(2) 0.0306(2) 0.0232(2) -0.00013(14) -0.00109(14) 0.01032(15) 
S1 0.0273(4) 0.0243(3) 0.0319(3) -0.0010(3) 0.0004(3) -0.0031(3) 
S2 0.0267(4) 0.0246(3) 0.0260(3) 0.0037(2) 0.0048(3) 0.0037(3) 
S3 0.0268(4) 0.0251(3) 0.0301(3) -0.0005(2) 0.0058(3) 0.0086(3) 
O1 0.0263(13) 0.0544(14) 0.0548(14) -0.0012(11) 0.0074(10) 0.0020(10) 
C1 0.031(2) 0.0341(15) 0.0300(14) -0.0015(11) 0.0054(12) 0.0060(12) 
O2 0.063(2) 0.0554(14) 0.0230(11) 0.0059(9) -0.0064(10) 0.0009(12) 
C2 0.034(2) 0.0293(14) 0.0279(14) 0.0009(11) 0.0057(12) 0.0030(12) 
O3 0.064(2) 0.0296(12) 0.0565(15) 0.0004(10) -0.0105(12) 0.0142(11) 
C3 0.031(2) 0.034(2) 0.0257(13) -0.0017(11) -0.0012(11) 0.0110(12) 
O4 0.042(2) 0.066(2) 0.092(2) 0.032(2) -0.0183(14) -0.0241(13) 
C4 0.033(2) 0.035(2) 0.043(2) 0.0143(13) -0.0019(13) -0.0012(13) 
O5 0.057(2) 0.0561(14) 0.0437(13) 0.0202(11) -0.0103(11) 0.0141(12) 
C5 0.032(2) 0.0294(14) 0.039(2) 0.0091(12) 0.0034(12) 0.0060(12) 
O6 0.065(2) 0.0392(12) 0.0545(14) 0.0002(11) 0.0254(13) 0.0165(12) 
C6 0.040(2) 0.0228(13) 0.0354(15) 0.0074(11) 0.0066(13) 0.0045(12) 
O7 0.078(2) 0.0256(11) 0.0563(14) -0.0054(10) 0.0088(13) 0.0070(11) 
C7 0.041(2) 0.0264(14) 0.0350(15) 0.0082(11) 0.0065(12) 0.0081(12) 
O8 0.065(2) 0.076(2) 0.0339(12) 0.0256(12) 0.0043(11) 0.0312(14) 
C8 0.041(2) 0.0338(15) 0.0323(14) 0.0094(12) 0.0088(12) 0.0172(13) 
O9 0.049(2) 0.0588(15) 0.0473(13) -0.0189(11) -0.0074(11) 0.0295(12) 
C9 0.025(2) 0.043(2) 0.0323(14) -0.0019(12) -0.0058(11) 0.0143(12) 
O10 0.0394(14) 0.065(2) 0.0446(13) 0.0088(12) -0.0022(10) -0.0154(12) 
C10 0.025(2) 0.048(2) 0.0277(13) -0.0015(12) -0.0042(11) 0.0091(13) 
O11 0.076(2) 0.061(2) 0.0433(14) 0.0051(12) -0.0280(13) 0.0166(14) 
C11 0.040(2) 0.038(2) 0.035(2) 0.0019(12) -0.0048(13) 0.0134(13) 
C12 0.0198(12) 0.0172(11) 0.0230(11) 0.0009(9) 0.0040(9) 0.0034(9) 
C13 0.0205(13) 0.0188(11) 0.0206(11) 0.0017(9) 0.0017(9) 0.0036(9) 
C14 0.0230(14) 0.0301(13) 0.0256(12) 0.0042(10) -0.0024(10) 0.0007(11) 
C15 0.0202(14) 0.044(2) 0.0339(14) 0.0049(12) 0.0045(11) -0.0003(12) 
C16 0.0279(15) 0.0331(14) 0.0303(13) 0.0022(11) 0.0039(11) 0.0104(11) 
C17 0.033(2) 0.0346(14) 0.0246(13) 0.0047(11) 0.0094(11) 0.0065(12) 
C18 0.032(2) 0.0362(14) 0.0210(12) 0.0010(10) 0.0062(11) 0.0077(12) 
C19 0.0237(14) 0.0256(12) 0.0255(12) -0.0023(10) 0.0037(10) 0.0026(10) 
C20 0.0193(13) 0.0235(12) 0.0222(12) 0.0022(9) 0.0024(9) 0.0041(10) 
C21 0.0158(12) 0.0196(11) 0.0228(11) 0.0015(9) 0.0020(9) 0.0046(9) 
 
_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 C3 1.801(3) . ? 
Co1 C1 1.820(3) . ? 
Co1 C2 1.835(3) . ? 
Co1 C13 1.946(2) . ? 
Co1 C12 1.981(2) . ? 
Co1 Co2 2.4718(5) . ? 
Co2 C6 1.791(3) . ? 
Co2 C5 1.817(3) . ? 
Co2 C4 1.824(3) . ? 
Co2 C13 1.964(2) . ? 
Co2 C12 2.002(2) . ? 
Co3 C8 1.796(3) . ? 
Co3 C7 1.827(3) . ? 
Co3 C20 1.939(2) . ? 
Co3 C21 1.961(2) . ? 
Co3 S2 2.2702(8) . ? 
Co3 Co4 2.4711(5) . ? 
Co4 C10 1.797(3) . ? 
Co4 C11 1.820(3) . ? 
Co4 C9 1.820(3) . ? 
Co4 C20 1.969(2) . ? 
Co4 C21 2.015(2) . ? 
S1 C15 1.812(3) . ? 
S1 C14 1.819(3) . ? 
S2 C16 1.820(3) . ? 
S2 C17 1.824(3) . ? 
S3 C18 1.815(3) . ? 
S3 C19 1.819(3) . ? 
O1 C1 1.132(4) . ? 
O2 C2 1.126(3) . ? 
O3 C3 1.127(3) . ? 
O4 C4 1.128(4) . ? 
O5 C5 1.135(3) . ? 
O6 C6 1.136(3) . ? 
O7 C7 1.130(4) . ? 
O8 C8 1.139(3) . ? 
O9 C9 1.130(4) . ? 
O10 C10 1.135(4) . ? 
O11 C11 1.131(4) . ? 
C12 C13 1.351(4) . ? 
C12 C21 1.427(3) . ? 
C13 C14 1.481(4) . ? 
C15 C16 1.531(4) . ? 
C17 C18 1.526(4) . ? 
C19 C20 1.490(3) . ? 
C20 C21 1.354(3) . ? 
 
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 
C3 Co1 C1 99.84(13) . . ? 
C3 Co1 C2 98.42(12) . . ? 
C1 Co1 C2 105.35(12) . . ? 
C3 Co1 C13 100.58(11) . . ? 
C1 Co1 C13 142.84(12) . . ? 
C2 Co1 C13 101.94(11) . . ? 
C3 Co1 C12 98.92(11) . . ? 
C1 Co1 C12 105.90(11) . . ? 
C2 Co1 C12 140.81(12) . . ? 
C13 Co1 C12 40.22(10) . . ? 
C3 Co1 Co2 148.93(9) . . ? 
C1 Co1 Co2 99.10(9) . . ? 
C2 Co1 Co2 100.01(9) . . ? 
C13 Co1 Co2 51.11(7) . . ? 
C12 Co1 Co2 52.02(7) . . ? 
C6 Co2 C5 99.09(13) . . ? 
C6 Co2 C4 98.34(14) . . ? 
C5 Co2 C4 105.50(12) . . ? 
C6 Co2 C13 100.92(11) . . ? 
C5 Co2 C13 102.26(12) . . ? 
C4 Co2 C13 143.01(12) . . ? 
C6 Co2 C12 101.40(10) . . ? 
C5 Co2 C12 139.68(12) . . ? 
C4 Co2 C12 105.39(11) . . ? 
C13 Co2 C12 39.81(10) . . ? 
C6 Co2 Co1 149.67(8) . . ? 
C5 Co2 Co1 97.29(9) . . ? 
C4 Co2 Co1 101.64(10) . . ? 
C13 Co2 Co1 50.46(7) . . ? 
C12 Co2 Co1 51.27(7) . . ? 
C8 Co3 C7 102.41(13) . . ? 
C8 Co3 C20 107.70(12) . . ? 
C7 Co3 C20 142.84(11) . . ? 
C8 Co3 C21 144.87(12) . . ? 
C7 Co3 C21 103.41(11) . . ? 
C20 Co3 C21 40.63(10) . . ? 
C8 Co3 S2 92.95(10) . . ? 
C7 Co3 S2 96.37(10) . . ? 
C20 Co3 S2 103.21(8) . . ? 
C21 Co3 S2 107.35(7) . . ? 
C8 Co3 Co4 98.22(10) . . ? 
C7 Co3 Co4 103.66(9) . . ? 
C20 Co3 Co4 51.32(7) . . ? 
C21 Co3 Co4 52.58(7) . . ? 
S2 Co3 Co4 154.30(2) . . ? 
C10 Co4 C11 96.50(14) . . ? 
C10 Co4 C9 100.38(14) . . ? 
C11 Co4 C9 106.67(13) . . ? 
C10 Co4 C20 102.96(12) . . ? 
C11 Co4 C20 102.46(12) . . ? 
C9 Co4 C20 139.99(12) . . ? 
C10 Co4 C21 103.85(11) . . ? 
C11 Co4 C21 139.99(12) . . ? 
C9 Co4 C21 103.08(11) . . ? 
C20 Co4 C21 39.72(10) . . ? 
C10 Co4 Co3 151.58(9) . . ? 
C11 Co4 Co3 98.68(11) . . ? 
C9 Co4 Co3 98.08(10) . . ? 
C20 Co4 Co3 50.25(7) . . ? 
C21 Co4 Co3 50.59(6) . . ? 
C15 S1 C14 98.65(13) . . ? 
C16 S2 C17 101.59(13) . . ? 
C16 S2 Co3 116.36(9) . . ? 
C17 S2 Co3 109.64(10) . . ? 
C18 S3 C19 99.86(12) . . ? 
O1 C1 Co1 178.3(3) . . ? 
O2 C2 Co1 177.4(3) . . ? 
O3 C3 Co1 179.0(3) . . ? 
O4 C4 Co2 178.0(3) . . ? 
O5 C5 Co2 177.0(3) . . ? 
O6 C6 Co2 179.1(3) . . ? 
O7 C7 Co3 177.1(3) . . ? 
O8 C8 Co3 177.4(3) . . ? 
O9 C9 Co4 179.1(3) . . ? 
O10 C10 Co4 177.4(3) . . ? 
O11 C11 Co4 177.8(3) . . ? 
C13 C12 C21 145.6(2) . . ? 
C13 C12 Co1 68.47(14) . . ? 
C21 C12 Co1 133.9(2) . . ? 
C13 C12 Co2 68.59(14) . . ? 
C21 C12 Co2 133.9(2) . . ? 
Co1 C12 Co2 76.71(8) . . ? 
C12 C13 C14 143.4(2) . . ? 
C12 C13 Co1 71.31(15) . . ? 
C14 C13 Co1 132.3(2) . . ? 
C12 C13 Co2 71.61(14) . . ? 
C14 C13 Co2 132.8(2) . . ? 
Co1 C13 Co2 78.43(9) . . ? 
C13 C14 S1 113.7(2) . . ? 
C16 C15 S1 114.0(2) . . ? 
C15 C16 S2 110.3(2) . . ? 
C18 C17 S2 117.7(2) . . ? 
C17 C18 S3 115.4(2) . . ? 
C20 C19 S3 113.5(2) . . ? 
C21 C20 C19 138.2(2) . . ? 
C21 C20 Co3 70.53(14) . . ? 
C19 C20 Co3 140.3(2) . . ? 
C21 C20 Co4 71.99(14) . . ? 
C19 C20 Co4 129.8(2) . . ? 
Co3 C20 Co4 78.43(9) . . ? 
C20 C21 C12 141.6(2) . . ? 
C20 C21 Co3 68.84(14) . . ? 
C12 C21 Co3 139.8(2) . . ? 
C20 C21 Co4 68.29(14) . . ? 
C12 C21 Co4 131.5(2) . . ? 
Co3 C21 Co4 76.83(8) . . ? 
 
_refine_diff_density_max    0.671 
_refine_diff_density_min   -1.035 
_refine_diff_density_rms    0.305 



data_complex1b 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C44 H24 Co8 O24 S6' 
_chemical_formula_weight          1600.43 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.2401(4) 
_cell_length_b                    10.6059(4) 
_cell_length_c                    15.5957(5) 
_cell_angle_alpha                 102.693(2) 
_cell_angle_beta                  101.976(2) 
_cell_angle_gamma                 91.827(2) 
_cell_volume                      1453.75(10) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     180(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.14 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.828 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              792 
_exptl_absorpt_coefficient_mu     2.516 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       180(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        NoniusKappaCCD 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10079 
_diffrn_reflns_av_R_equivalents   0.0287 
_diffrn_reflns_av_sigmaI/netI     0.0567 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.37 
_diffrn_reflns_theta_max          27.46 
_reflns_number_total              6587 
_reflns_number_observed           5125 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'teXsan' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6587 
_refine_ls_number_parameters      361 
_refine_ls_number_restraints      12 
_refine_ls_R_factor_all           0.0590 
_refine_ls_R_factor_obs           0.0389 
_refine_ls_wR_factor_all          0.1419 
_refine_ls_wR_factor_obs          0.1098 
_refine_ls_goodness_of_fit_all    1.064 
_refine_ls_goodness_of_fit_obs    0.940 
_refine_ls_restrained_S_all       1.065 
_refine_ls_restrained_S_obs       0.942 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_mean         0.000 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Co1 Co 0.04112(5) 0.18526(4) 0.31536(3) 0.02941(14) Uani 1 d . . 
Co2 Co -0.20198(5) 0.06223(4) 0.24865(3) 0.03048(14) Uani 1 d . . 
Co3 Co -0.25544(6) 0.35104(5) 0.08670(3) 0.0388(2) Uani 1 d . . 
Co4 Co -0.31972(5) 0.48815(4) 0.22085(3) 0.02801(14) Uani 1 d . . 
S1 S 0.02055(13) 0.65470(11) 0.15951(8) 0.0549(3) Uani 1 d D . 
S2 S 0.44783(15) 0.82563(12) 0.34291(8) 0.0592(3) Uani 1 d D . 
S3 S 0.39736(12) 0.70732(12) 0.59004(7) 0.0479(3) Uani 1 d D . 
O1 O 0.1687(4) 0.0965(4) 0.1557(2) 0.0700(10) Uani 1 d . . 
C1 C 0.1230(4) 0.1313(4) 0.2178(3) 0.0424(9) Uani 1 d . . 
O2 O 0.2122(4) 0.4333(3) 0.4010(2) 0.0733(11) Uani 1 d . . 
C2 C 0.1471(5) 0.3369(4) 0.3671(3) 0.0443(10) Uani 1 d . . 
O3 O 0.1585(4) 0.0398(3) 0.4520(2) 0.0648(9) Uani 1 d . . 
C3 C 0.1165(4) 0.0934(4) 0.3980(3) 0.0402(9) Uani 1 d . . 
O4 O -0.1435(4) -0.1452(3) 0.3466(2) 0.0584(8) Uani 1 d . . 
C4 C -0.1688(4) -0.0669(4) 0.3076(3) 0.0386(8) Uani 1 d . . 
O5 O -0.5271(3) 0.0347(4) 0.2052(3) 0.0711(10) Uani 1 d . . 
C5 C -0.4022(5) 0.0483(4) 0.2238(3) 0.0454(10) Uani 1 d . . 
O6 O -0.1720(4) -0.0473(4) 0.0632(2) 0.0809(12) Uani 1 d . . 
C6 C -0.1829(5) -0.0092(4) 0.1345(3) 0.0464(10) Uani 1 d . . 
O7 O -0.5125(6) 0.1562(4) 0.0294(3) 0.108(2) Uani 1 d . . 
C7 C -0.4158(6) 0.2307(4) 0.0488(3) 0.0634(15) Uani 1 d . . 
O8 O -0.0359(8) 0.2031(6) 0.0090(4) 0.174(3) Uani 1 d . . 
C8 C -0.1219(8) 0.2578(6) 0.0383(4) 0.090(2) Uani 1 d . . 
O9 O -0.3090(4) 0.5320(3) -0.0340(2) 0.0635(9) Uani 1 d . . 
C9 C -0.2881(5) 0.4625(4) 0.0120(2) 0.0479(10) Uani 1 d . . 
O10 O -0.3923(3) 0.7176(2) 0.1454(2) 0.0451(7) Uani 1 d . . 
C10 C -0.3644(4) 0.6303(3) 0.1749(2) 0.0344(8) Uani 1 d . . 
O11 O -0.2108(5) 0.6123(3) 0.4123(2) 0.0717(11) Uani 1 d . . 
C11 C -0.2586(5) 0.5645(4) 0.3381(3) 0.0438(9) Uani 1 d . . 
O12 O -0.6132(3) 0.3631(3) 0.2153(2) 0.0662(9) Uani 1 d . . 
C12 C -0.5015(4) 0.4109(4) 0.2180(3) 0.0404(9) Uani 1 d . . 
C13 C -0.1514(3) 0.2481(3) 0.2632(2) 0.0253(7) Uani 1 d . . 
C14 C -0.1879(3) 0.3447(3) 0.2140(2) 0.0268(7) Uani 1 d . . 
C15 C -0.1260(4) 0.4514(3) 0.1963(2) 0.0323(7) Uani 1 d . . 
C16 C 0.0212(4) 0.5263(4) 0.2202(3) 0.0521(11) Uani 1 d . . 
H16A H 0.0977(4) 0.4670(4) 0.2055(3) 0.062 Uiso 1 calc R . 
H16B H 0.0472(4) 0.5648(4) 0.2858(3) 0.062 Uiso 1 calc R . 
C17 C 0.1544(7) 0.7716(6) 0.2400(4) 0.0506(7) Uiso 0.70 d PD 1 
H17A H 0.1482(7) 0.8561(6) 0.2228(4) 0.061 Uiso 0.70 calc PR 1 
H17B H 0.1298(7) 0.7832(6) 0.2999(4) 0.061 Uiso 0.70 calc PR 1 
C18 C 0.3120(7) 0.7321(6) 0.2465(4) 0.0506(7) Uiso 0.70 d PD 1 
H18A H 0.3436(7) 0.7400(6) 0.1909(4) 0.061 Uiso 0.70 calc PR 1 
H18B H 0.3122(7) 0.6396(6) 0.2488(4) 0.061 Uiso 0.70 calc PR 1 
C17' C 0.2336(16) 0.7116(14) 0.2056(9) 0.0506(7) Uiso 0.30 d PD 2 
H17C H 0.2926(16) 0.6359(14) 0.2092(9) 0.061 Uiso 0.30 calc PR 2 
H17D H 0.2696(16) 0.7597(14) 0.1654(9) 0.061 Uiso 0.30 calc PR 2 
C18' C 0.2477(15) 0.7965(14) 0.2961(9) 0.0506(7) Uiso 0.30 d PD 2 
H18C H 0.1986(15) 0.7533(14) 0.3339(9) 0.061 Uiso 0.30 calc PR 2 
H18D H 0.2026(15) 0.8790(14) 0.2921(9) 0.061 Uiso 0.30 calc PR 2 
C19 C 0.3924(10) 0.7255(8) 0.4137(5) 0.0506(7) Uiso 0.50 d PD 1 
H19A H 0.2830(10) 0.7096(8) 0.4001(5) 0.061 Uiso 0.50 calc PR 1 
H19B H 0.4358(10) 0.6408(8) 0.4026(5) 0.061 Uiso 0.50 calc PR 1 
C20 C 0.4492(10) 0.7986(9) 0.5113(6) 0.0506(7) Uiso 0.50 d PD 1 
H20A H 0.4074(10) 0.8840(9) 0.5209(6) 0.061 Uiso 0.50 calc PR 1 
H20B H 0.5586(10) 0.8138(9) 0.5239(6) 0.061 Uiso 0.50 calc PR 1 
C19' C 0.4382(10) 0.8318(8) 0.4608(6) 0.0506(7) Uiso 0.50 d PD 2 
H19C H 0.5258(10) 0.8852(8) 0.5017(6) 0.061 Uiso 0.50 calc PR 2 
H19D H 0.3483(10) 0.8739(8) 0.4733(6) 0.061 Uiso 0.50 calc PR 2 
C20' C 0.4338(10) 0.7001(8) 0.4797(5) 0.0506(7) Uiso 0.50 d PD 2 
H20C H 0.5300(10) 0.6630(8) 0.4764(5) 0.061 Uiso 0.50 calc PR 2 
H20D H 0.3552(10) 0.6426(8) 0.4335(5) 0.061 Uiso 0.50 calc PR 2 
C21 C 0.1990(4) 0.7271(4) 0.5706(2) 0.0386(8) Uani 1 d . . 
H21A H 0.1743(4) 0.7866(4) 0.5298(2) 0.046 Uiso 1 calc R . 
H21B H 0.1434(4) 0.6421(4) 0.5407(2) 0.046 Uiso 1 calc R . 
C22 C 0.1526(4) 0.7798(3) 0.6561(2) 0.0287(7) Uani 1 d . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Co1 0.0242(3) 0.0308(3) 0.0352(3) 0.0128(2) 0.0052(2) 0.0029(2) 
Co2 0.0272(3) 0.0264(2) 0.0393(3) 0.0118(2) 0.0063(2) 0.0014(2) 
Co3 0.0532(3) 0.0394(3) 0.0290(3) 0.0143(2) 0.0122(2) 0.0176(2) 
Co4 0.0297(3) 0.0261(2) 0.0318(2) 0.0120(2) 0.0087(2) 0.0050(2) 
S1 0.0476(6) 0.0551(6) 0.0771(8) 0.0437(6) 0.0182(6) -0.0010(5) 
S2 0.0695(8) 0.0668(7) 0.0496(6) 0.0223(5) 0.0246(6) -0.0097(6) 
S3 0.0420(6) 0.0691(7) 0.0457(5) 0.0287(5) 0.0201(4) 0.0213(5) 
O1 0.049(2) 0.101(3) 0.062(2) 0.009(2) 0.025(2) 0.017(2) 
C1 0.029(2) 0.046(2) 0.052(2) 0.011(2) 0.010(2) 0.006(2) 
O2 0.091(3) 0.055(2) 0.061(2) 0.015(2) -0.008(2) -0.036(2) 
C2 0.045(2) 0.046(2) 0.041(2) 0.018(2) 0.002(2) -0.005(2) 
O3 0.065(2) 0.071(2) 0.064(2) 0.040(2) -0.001(2) 0.019(2) 
C3 0.035(2) 0.039(2) 0.046(2) 0.014(2) 0.004(2) 0.006(2) 
O4 0.064(2) 0.043(2) 0.074(2) 0.031(2) 0.011(2) 0.0000(15) 
C4 0.035(2) 0.032(2) 0.051(2) 0.014(2) 0.010(2) 0.001(2) 
O5 0.030(2) 0.091(3) 0.092(3) 0.036(2) 0.000(2) -0.004(2) 
C5 0.035(2) 0.042(2) 0.061(2) 0.022(2) 0.006(2) 0.000(2) 
O6 0.079(3) 0.096(3) 0.054(2) -0.013(2) 0.015(2) 0.010(2) 
C6 0.040(2) 0.040(2) 0.054(2) 0.003(2) 0.006(2) 0.002(2) 
O7 0.134(4) 0.066(2) 0.091(3) 0.021(2) -0.046(3) -0.039(3) 
C7 0.090(4) 0.047(3) 0.042(2) 0.012(2) -0.013(2) 0.008(3) 
O8 0.273(8) 0.213(6) 0.148(4) 0.137(5) 0.169(5) 0.205(6) 
C8 0.152(6) 0.097(4) 0.063(3) 0.054(3) 0.068(4) 0.083(4) 
O9 0.086(3) 0.065(2) 0.048(2) 0.033(2) 0.012(2) 0.024(2) 
C9 0.063(3) 0.053(2) 0.032(2) 0.017(2) 0.009(2) 0.017(2) 
O10 0.055(2) 0.0342(14) 0.050(2) 0.0207(12) 0.0089(13) 0.0104(13) 
C10 0.039(2) 0.033(2) 0.034(2) 0.0088(15) 0.0114(15) 0.004(2) 
O11 0.120(3) 0.055(2) 0.034(2) 0.0070(14) 0.008(2) -0.008(2) 
C11 0.061(3) 0.035(2) 0.044(2) 0.018(2) 0.019(2) 0.005(2) 
O12 0.034(2) 0.085(2) 0.094(3) 0.053(2) 0.013(2) -0.001(2) 
C12 0.035(2) 0.044(2) 0.050(2) 0.025(2) 0.011(2) 0.011(2) 
C13 0.021(2) 0.0251(15) 0.031(2) 0.0086(12) 0.0060(12) 0.0031(12) 
C14 0.022(2) 0.033(2) 0.0279(15) 0.0114(13) 0.0076(12) 0.0075(13) 
C15 0.031(2) 0.036(2) 0.037(2) 0.0207(15) 0.0096(14) 0.0063(15) 
C16 0.037(2) 0.053(2) 0.081(3) 0.045(2) 0.013(2) 0.001(2) 
C21 0.038(2) 0.047(2) 0.036(2) 0.018(2) 0.011(2) 0.012(2) 
C22 0.027(2) 0.028(2) 0.034(2) 0.0117(13) 0.0062(13) 0.0031(13) 
 
_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 C2 1.788(4) . ? 
Co1 C3 1.821(4) . ? 
Co1 C1 1.827(4) . ? 
Co1 C22 1.959(4) 2_566 ? 
Co1 C13 1.996(3) . ? 
Co1 Co2 2.4652(6) . ? 
Co2 C5 1.804(4) . ? 
Co2 C4 1.811(4) . ? 
Co2 C6 1.822(4) . ? 
Co2 C22 1.948(3) 2_566 ? 
Co2 C13 1.964(3) . ? 
Co3 C8 1.790(6) . ? 
Co3 C9 1.824(4) . ? 
Co3 C7 1.833(5) . ? 
Co3 C15 1.939(3) . ? 
Co3 C14 1.971(3) . ? 
Co3 Co4 2.4656(7) . ? 
Co4 C11 1.791(4) . ? 
Co4 C10 1.830(4) . ? 
Co4 C12 1.833(4) . ? 
Co4 C15 1.941(4) . ? 
Co4 C14 1.978(3) . ? 
S1 C17 1.793(6) . ? 
S1 C16 1.821(4) . ? 
S1 C17' 1.976(14) . ? 
S2 C18 1.817(6) . ? 
S2 C19 1.823(9) . ? 
S2 C18' 1.831(13) . ? 
S2 C19' 1.846(9) . ? 
S3 C20' 1.807(9) . ? 
S3 C21 1.821(4) . ? 
S3 C20 1.847(9) . ? 
O1 C1 1.129(5) . ? 
O2 C2 1.131(4) . ? 
O3 C3 1.128(5) . ? 
O4 C4 1.136(5) . ? 
O5 C5 1.127(5) . ? 
O6 C6 1.123(5) . ? 
O7 C7 1.118(6) . ? 
O8 C8 1.114(7) . ? 
O9 C9 1.132(5) . ? 
O10 C10 1.135(4) . ? 
O11 C11 1.144(4) . ? 
O12 C12 1.125(5) . ? 
C13 C22 1.356(5) 2_566 ? 
C13 C14 1.418(5) . ? 
C14 C15 1.359(5) . ? 
C15 C16 1.487(5) . ? 
C17 C18 1.518(9) . ? 
C17' C18' 1.48(2) . ? 
C19 C20 1.523(10) . ? 
C19' C20' 1.490(12) . ? 
C21 C22 1.484(5) . ? 
C22 C13 1.356(5) 2_566 ? 
C22 Co2 1.948(3) 2_566 ? 
C22 Co1 1.959(3) 2_566 ? 
 
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 
C2 Co1 C3 99.1(2) . . ? 
C2 Co1 C1 100.7(2) . . ? 
C3 Co1 C1 107.2(2) . . ? 
C2 Co1 C22 102.0(2) . 2_566 ? 
C3 Co1 C22 101.2(2) . 2_566 ? 
C1 Co1 C22 139.94(15) . 2_566 ? 
C2 Co1 C13 100.0(2) . . ? 
C3 Co1 C13 139.8(2) . . ? 
C1 Co1 C13 103.51(15) . . ? 
C22 Co1 C13 40.10(13) 2_566 . ? 
C2 Co1 Co2 149.40(15) . . ? 
C3 Co1 Co2 99.98(12) . . ? 
C1 Co1 Co2 96.28(12) . . ? 
C22 Co1 Co2 50.69(9) 2_566 . ? 
C13 Co1 Co2 50.91(9) . . ? 
C5 Co2 C4 98.9(2) . . ? 
C5 Co2 C6 96.3(2) . . ? 
C4 Co2 C6 104.6(2) . . ? 
C5 Co2 C22 102.6(2) . 2_566 ? 
C4 Co2 C22 104.1(2) . 2_566 ? 
C6 Co2 C22 142.4(2) . 2_566 ? 
C5 Co2 C13 103.5(2) . . ? 
C4 Co2 C13 141.43(14) . . ? 
C6 Co2 C13 103.6(2) . . ? 
C22 Co2 C13 40.57(13) 2_566 . ? 
C5 Co2 Co1 152.35(13) . . ? 
C4 Co2 Co1 96.46(12) . . ? 
C6 Co2 Co1 101.84(13) . . ? 
C22 Co2 Co1 51.08(10) 2_566 . ? 
C13 Co2 Co1 52.08(9) . . ? 
C8 Co3 C9 99.3(2) . . ? 
C8 Co3 C7 99.4(3) . . ? 
C9 Co3 C7 105.6(2) . . ? 
C8 Co3 C15 99.5(3) . . ? 
C9 Co3 C15 104.8(2) . . ? 
C7 Co3 C15 140.8(2) . . ? 
C8 Co3 C14 100.3(2) . . ? 
C9 Co3 C14 142.8(2) . . ? 
C7 Co3 C14 102.1(2) . . ? 
C15 Co3 C14 40.66(14) . . ? 
C8 Co3 Co4 148.4(2) . . ? 
C9 Co3 Co4 98.78(13) . . ? 
C7 Co3 Co4 100.5(2) . . ? 
C15 Co3 Co4 50.58(11) . . ? 
C14 Co3 Co4 51.48(9) . . ? 
C11 Co4 C10 100.1(2) . . ? 
C11 Co4 C12 101.5(2) . . ? 
C10 Co4 C12 103.9(2) . . ? 
C11 Co4 C15 97.5(2) . . ? 
C10 Co4 C15 103.8(2) . . ? 
C12 Co4 C15 142.8(2) . . ? 
C11 Co4 C14 99.1(2) . . ? 
C10 Co4 C14 141.5(2) . . ? 
C12 Co4 C14 104.5(2) . . ? 
C15 Co4 C14 40.56(14) . . ? 
C11 Co4 Co3 146.43(15) . . ? 
C10 Co4 Co3 97.81(11) . . ? 
C12 Co4 Co3 101.36(13) . . ? 
C15 Co4 Co3 50.50(10) . . ? 
C14 Co4 Co3 51.24(9) . . ? 
C17 S1 C16 100.0(3) . . ? 
C16 S1 C17' 95.5(5) . . ? 
C18 S2 C19 90.1(3) . . ? 
C18' S2 C19' 96.2(5) . . ? 
C20' S3 C21 101.9(3) . . ? 
C21 S3 C20 99.7(3) . . ? 
O1 C1 Co1 177.6(4) . . ? 
O2 C2 Co1 178.6(4) . . ? 
O3 C3 Co1 176.3(4) . . ? 
O4 C4 Co2 177.5(3) . . ? 
O5 C5 Co2 176.8(4) . . ? 
O6 C6 Co2 176.5(4) . . ? 
O7 C7 Co3 177.0(4) . . ? 
O8 C8 Co3 177.8(8) . . ? 
O9 C9 Co3 179.5(4) . . ? 
O10 C10 Co4 179.2(3) . . ? 
O11 C11 Co4 175.8(4) . . ? 
O12 C12 Co4 179.3(4) . . ? 
C22 C13 C14 141.9(3) 2_566 . ? 
C22 C13 Co2 69.1(2) 2_566 . ? 
C14 C13 Co2 137.9(2) . . ? 
C22 C13 Co1 68.5(2) 2_566 . ? 
C14 C13 Co1 132.9(2) . . ? 
Co2 C13 Co1 77.01(11) . . ? 
C15 C14 C13 141.0(3) . . ? 
C15 C14 Co3 68.4(2) . . ? 
C13 C14 Co3 137.0(2) . . ? 
C15 C14 Co4 68.3(2) . . ? 
C13 C14 Co4 135.2(3) . . ? 
Co3 C14 Co4 77.28(11) . . ? 
C14 C15 C16 138.0(3) . . ? 
C14 C15 Co3 70.9(2) . . ? 
C16 C15 Co3 136.0(3) . . ? 
C14 C15 Co4 71.2(2) . . ? 
C16 C15 Co4 134.5(3) . . ? 
Co3 C15 Co4 78.92(13) . . ? 
C15 C16 S1 111.3(3) . . ? 
C18 C17 S1 112.7(4) . . ? 
C17 C18 S2 115.1(4) . . ? 
C18' C17' S1 106.6(10) . . ? 
C17' C18' S2 104.9(10) . . ? 
C20 C19 S2 107.3(6) . . ? 
C19 C20 S3 111.4(6) . . ? 
C20' C19' S2 112.0(6) . . ? 
C19' C20' S3 110.8(6) . . ? 
C22 C21 S3 111.5(2) . . ? 
C13 C22 C21 140.9(3) 2_566 . ? 
C13 C22 Co2 70.3(2) 2_566 2_566 ? 
C21 C22 Co2 135.7(3) . 2_566 ? 
C13 C22 Co1 71.4(2) 2_566 2_566 ? 
C21 C22 Co1 132.8(2) . 2_566 ? 
Co2 C22 Co1 78.22(13) 2_566 2_566 ? 
 
_refine_diff_density_max    0.883 
_refine_diff_density_min   -0.699 
_refine_diff_density_rms    0.216 


data_complex2a 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C22 H12 Co4 O13 S2' 
_chemical_formula_weight          784.16 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    9.3920(2) 
_cell_length_b                    16.3920(7) 
_cell_length_c                    18.5020(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.255(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2848.42(17) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     180(2) 
_cell_measurement_reflns_used     9074 
_cell_measurement_theta_min       2.91 
_cell_measurement_theta_max       25.03 
  
_exptl_crystal_description        plate 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.14 
_exptl_crystal_size_mid           0.07 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.829 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1552 
_exptl_absorpt_coefficient_mu     2.498 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       180(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD' 
_diffrn_measurement_method        CCD 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8990 
_diffrn_reflns_av_R_equivalents   0.0391 
_diffrn_reflns_av_sigmaI/netI     0.0608 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          3.08 
_diffrn_reflns_theta_max          24.99 
_reflns_number_total              4999 
_reflns_number_gt                 3729 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection         
; 
"Collect" data collection software, Nonius B.V., 1998. 
; 
_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor 1997)' 
_computing_data_reduction          
; 
"Collect" data collection software, Nonius B.V., 1998. 
; 
_computing_structure_solution     'SIR-92' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0057P)^2^+1.7302P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4999 
_refine_ls_number_parameters      370 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0606 
_refine_ls_R_factor_gt            0.0349 
_refine_ls_wR_factor_ref          0.0637 
_refine_ls_wR_factor_gt           0.0573 
_refine_ls_goodness_of_fit_ref    1.019 
_refine_ls_restrained_S_all       1.019 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Co1 Co 0.93065(4) -0.08224(3) 0.85080(2) 0.03106(13) Uani 1 1 d . . . 
Co2 Co 0.76008(4) 0.03199(3) 0.85033(2) 0.02973(13) Uani 1 1 d . . . 
Co3 Co 0.48690(4) -0.12251(3) 0.72625(2) 0.02441(12) Uani 1 1 d . . . 
Co4 Co 0.68901(4) -0.20405(3) 0.68224(2) 0.02688(12) Uani 1 1 d . . . 
S1 S 1.04999(8) -0.02256(5) 0.65547(5) 0.0324(2) Uani 1 1 d . . . 
S2 S 0.56644(9) 0.05661(6) 0.60584(5) 0.0352(2) Uani 1 1 d . . . 
O1 O 1.1706(3) 0.0022(2) 0.92276(17) 0.0775(10) Uani 1 1 d . . . 
O2 O 1.0834(3) -0.21356(18) 0.77710(16) 0.0564(8) Uani 1 1 d . . . 
O3 O 0.7836(3) -0.18269(18) 0.95997(16) 0.0628(8) Uani 1 1 d . . . 
O4 O 0.9021(3) 0.13753(19) 0.95758(16) 0.0728(10) Uani 1 1 d . . . 
O5 O 0.5159(3) -0.03780(19) 0.92954(15) 0.0621(8) Uani 1 1 d . . . 
O6 O 0.6287(3) 0.16150(17) 0.76382(15) 0.0548(8) Uani 1 1 d . . . 
O7 O 0.4384(3) -0.20875(18) 0.86422(14) 0.0567(8) Uani 1 1 d . . . 
O8 O 0.2718(2) -0.19254(16) 0.62729(14) 0.0434(7) Uani 1 1 d . . . 
O9 O 0.3559(2) 0.03358(16) 0.76697(13) 0.0448(7) Uani 1 1 d . . . 
O10 O 0.5323(3) -0.30449(18) 0.57618(16) 0.0606(8) Uani 1 1 d . . . 
O11 O 0.9626(3) -0.21770(17) 0.60794(16) 0.0564(8) Uani 1 1 d . . . 
O12 O 0.7328(3) -0.30384(17) 0.81274(16) 0.0591(8) Uani 1 1 d . . . 
O13 O 0.8873(2) 0.09046(14) 0.55300(12) 0.0319(6) Uani 1 1 d . . . 
C1 C 1.0789(4) -0.0327(3) 0.8970(2) 0.0490(11) Uani 1 1 d . . . 
C2 C 1.0243(4) -0.1612(3) 0.8050(2) 0.0394(10) Uani 1 1 d . . . 
C3 C 0.8413(4) -0.1443(2) 0.9181(2) 0.0403(9) Uani 1 1 d . . . 
C4 C 0.8487(4) 0.0974(2) 0.9158(2) 0.0440(10) Uani 1 1 d . . . 
C5 C 0.6102(4) -0.0099(2) 0.90054(19) 0.0398(10) Uani 1 1 d . . . 
C6 C 0.6763(4) 0.1115(2) 0.7980(2) 0.0354(9) Uani 1 1 d . . . 
C7 C 0.4555(3) -0.1755(2) 0.8111(2) 0.0321(8) Uani 1 1 d . . . 
C8 C 0.3511(3) -0.1636(2) 0.66607(19) 0.0286(8) Uani 1 1 d . . . 
C9 C 0.4060(3) -0.0263(2) 0.74939(18) 0.0304(8) Uani 1 1 d . . . 
C10 C 0.5932(4) -0.2664(2) 0.6171(2) 0.0381(9) Uani 1 1 d . . . 
C11 C 0.8583(4) -0.2107(2) 0.6388(2) 0.0355(9) Uani 1 1 d . . . 
C12 C 0.7156(4) -0.2679(2) 0.7610(2) 0.0379(9) Uani 1 1 d . . . 
C13 C 0.8967(3) -0.0010(2) 0.77615(17) 0.0248(8) Uani 1 1 d . . . 
C14 C 0.7866(3) -0.0533(2) 0.77656(17) 0.0244(7) Uani 1 1 d . . . 
C15 C 0.6904(3) -0.09476(18) 0.72802(17) 0.0209(7) Uani 1 1 d . . . 
C16 C 0.6390(3) -0.09085(19) 0.66013(18) 0.0233(7) Uani 1 1 d . . . 
C17 C 0.6562(3) -0.04100(19) 0.59335(17) 0.0253(8) Uani 1 1 d . . . 
H17A H 0.6145 -0.0701 0.5515 0.030 Uiso 1 1 calc R . . 
H17B H 0.7586 -0.0319 0.5838 0.030 Uiso 1 1 calc R . . 
C18 C 0.6406(3) 0.1171(2) 0.53294(19) 0.0337(9) Uani 1 1 d . . . 
H18A H 0.6486 0.0821 0.4895 0.040 Uiso 1 1 calc R . . 
H18B H 0.5731 0.1616 0.5213 0.040 Uiso 1 1 calc R . . 
C19 C 0.7852(3) 0.1542(2) 0.5488(2) 0.0358(9) Uani 1 1 d . . . 
H19A H 0.8113 0.1929 0.5099 0.043 Uiso 1 1 calc R . . 
H19B H 0.7824 0.1845 0.5950 0.043 Uiso 1 1 calc R . . 
C20 C 1.0258(3) 0.1189(2) 0.57076(19) 0.0344(9) Uani 1 1 d . . . 
H20A H 1.0211 0.1559 0.6130 0.041 Uiso 1 1 calc R . . 
H20B H 1.0659 0.1496 0.5295 0.041 Uiso 1 1 calc R . . 
C21 C 1.1194(3) 0.0467(2) 0.58817(18) 0.0329(9) Uani 1 1 d . . . 
H21A H 1.2129 0.0673 0.6052 0.040 Uiso 1 1 calc R . . 
H21B H 1.1360 0.0157 0.5431 0.040 Uiso 1 1 calc R . . 
C22 C 0.9823(3) 0.0465(2) 0.72372(17) 0.0288(8) Uani 1 1 d . . . 
H22A H 1.0624 0.0737 0.7489 0.035 Uiso 1 1 calc R . . 
H22B H 0.9223 0.0890 0.7008 0.035 Uiso 1 1 calc R . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Co1 0.0272(2) 0.0369(3) 0.0290(3) 0.0090(2) -0.0055(2) -0.0025(2) 
Co2 0.0344(3) 0.0300(3) 0.0248(3) -0.0024(2) -0.0011(2) -0.0024(2) 
Co3 0.0202(2) 0.0257(3) 0.0274(3) 0.0023(2) 0.00103(18) -0.00076(19) 
Co4 0.0243(2) 0.0220(3) 0.0344(3) -0.0008(2) 0.00049(19) 0.00035(19) 
S1 0.0295(5) 0.0279(5) 0.0398(6) -0.0040(4) 0.0030(4) 0.0007(4) 
S2 0.0384(5) 0.0330(5) 0.0342(5) 0.0071(4) 0.0065(4) 0.0071(4) 
O1 0.0579(19) 0.104(3) 0.070(2) 0.007(2) -0.0295(17) -0.0294(19) 
O2 0.0519(17) 0.051(2) 0.066(2) 0.0132(16) 0.0068(14) 0.0184(15) 
O3 0.0676(19) 0.064(2) 0.057(2) 0.0246(17) 0.0161(15) -0.0040(16) 
O4 0.118(3) 0.053(2) 0.048(2) 0.0019(17) -0.0327(18) -0.0301(19) 
O5 0.0625(19) 0.075(2) 0.0486(18) -0.0160(16) 0.0216(15) -0.0197(17) 
O6 0.0743(19) 0.0396(18) 0.0505(19) -0.0039(15) -0.0144(15) 0.0223(15) 
O7 0.077(2) 0.059(2) 0.0339(17) 0.0138(15) 0.0030(14) -0.0154(16) 
O8 0.0330(13) 0.0545(18) 0.0427(17) -0.0043(14) -0.0084(12) -0.0022(13) 
O9 0.0425(15) 0.0375(17) 0.0544(18) -0.0078(14) 0.0042(13) 0.0099(13) 
O10 0.0523(17) 0.068(2) 0.061(2) -0.0314(17) 0.0021(15) -0.0161(16) 
O11 0.0367(15) 0.055(2) 0.078(2) -0.0184(16) 0.0159(15) -0.0051(13) 
O12 0.0718(19) 0.0429(19) 0.062(2) 0.0231(16) -0.0151(16) 0.0015(15) 
O13 0.0309(12) 0.0297(14) 0.0350(14) -0.0021(11) -0.0045(10) -0.0053(11) 
C1 0.041(2) 0.062(3) 0.044(3) 0.015(2) -0.0123(19) -0.006(2) 
C2 0.032(2) 0.043(3) 0.043(2) 0.018(2) -0.0045(18) 0.0021(18) 
C3 0.039(2) 0.044(3) 0.037(2) 0.007(2) -0.0063(18) 0.0037(18) 
C4 0.062(3) 0.037(2) 0.034(2) 0.004(2) -0.0093(19) -0.009(2) 
C5 0.044(2) 0.046(3) 0.030(2) -0.0093(19) 0.0045(18) -0.0022(19) 
C6 0.038(2) 0.034(2) 0.034(2) -0.0127(19) -0.0007(17) 0.0061(17) 
C7 0.0317(19) 0.032(2) 0.033(2) -0.0021(19) -0.0007(16) -0.0049(16) 
C8 0.0205(17) 0.031(2) 0.034(2) 0.0051(18) 0.0064(16) 0.0024(15) 
C9 0.0206(17) 0.040(2) 0.031(2) 0.0014(18) 0.0021(15) -0.0029(16) 
C10 0.0302(19) 0.042(2) 0.042(2) -0.005(2) 0.0079(18) -0.0039(17) 
C11 0.033(2) 0.025(2) 0.049(2) -0.0090(18) 0.0017(18) -0.0016(16) 
C12 0.038(2) 0.024(2) 0.052(3) -0.002(2) -0.0010(19) 0.0031(16) 
C13 0.0256(17) 0.026(2) 0.0222(19) 0.0034(15) -0.0068(14) 0.0006(15) 
C14 0.0258(17) 0.0240(19) 0.0234(19) 0.0025(16) 0.0002(14) 0.0023(15) 
C15 0.0213(16) 0.0162(17) 0.0253(19) -0.0034(15) 0.0035(14) 0.0024(13) 
C16 0.0183(15) 0.0185(18) 0.033(2) -0.0031(15) -0.0005(14) -0.0010(13) 
C17 0.0250(16) 0.024(2) 0.0270(19) 0.0007(16) 0.0013(14) -0.0004(14) 
C18 0.038(2) 0.031(2) 0.032(2) 0.0069(17) -0.0038(16) 0.0033(16) 
C19 0.045(2) 0.029(2) 0.034(2) 0.0031(18) -0.0032(17) -0.0064(17) 
C20 0.0381(19) 0.036(2) 0.029(2) -0.0004(18) 0.0018(16) -0.0160(17) 
C21 0.0277(18) 0.042(2) 0.029(2) -0.0096(18) 0.0067(15) -0.0088(16) 
C22 0.0294(17) 0.027(2) 0.030(2) 0.0016(17) -0.0009(15) -0.0050(15) 
  
_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 C2 1.781(4) . ? 
Co1 C3 1.816(4) . ? 
Co1 C1 1.821(4) . ? 
Co1 C13 1.943(3) . ? 
Co1 C14 1.981(3) . ? 
Co1 Co2 2.4641(6) . ? 
Co2 C6 1.802(4) . ? 
Co2 C4 1.818(4) . ? 
Co2 C5 1.824(4) . ? 
Co2 C13 1.959(3) . ? 
Co2 C14 1.970(3) . ? 
Co3 C9 1.803(4) . ? 
Co3 C8 1.819(4) . ? 
Co3 C7 1.819(4) . ? 
Co3 C16 1.955(3) . ? 
Co3 C15 1.965(3) . ? 
Co3 Co4 2.4631(6) . ? 
Co4 C11 1.789(4) . ? 
Co4 C12 1.812(4) . ? 
Co4 C10 1.816(4) . ? 
Co4 C16 1.957(3) . ? 
Co4 C15 1.982(3) . ? 
S1 C21 1.809(3) . ? 
S1 C22 1.813(3) . ? 
S2 C18 1.815(3) . ? 
S2 C17 1.824(3) . ? 
O1 C1 1.137(4) . ? 
O2 C2 1.147(4) . ? 
O3 C3 1.138(4) . ? 
O4 C4 1.130(4) . ? 
O5 C5 1.134(4) . ? 
O6 C6 1.127(4) . ? 
O7 C7 1.136(4) . ? 
O8 C8 1.136(4) . ? 
O9 C9 1.136(4) . ? 
O10 C10 1.134(4) . ? 
O11 C11 1.141(4) . ? 
O12 C12 1.134(4) . ? 
O13 C20 1.419(4) . ? 
O13 C19 1.420(4) . ? 
C13 C14 1.343(4) . ? 
C13 C22 1.483(4) . ? 
C14 C15 1.442(4) . ? 
C15 C16 1.345(4) . ? 
C16 C17 1.491(4) . ? 
C17 H17A 0.9900 . ? 
C17 H17B 0.9900 . ? 
C18 C19 1.516(4) . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 C21 1.508(5) . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
  
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 
C2 Co1 C3 98.62(17) . . ? 
C2 Co1 C1 99.74(18) . . ? 
C3 Co1 C1 106.40(17) . . ? 
C2 Co1 C13 103.86(15) . . ? 
C3 Co1 C13 142.73(14) . . ? 
C1 Co1 C13 98.68(16) . . ? 
C2 Co1 C14 100.46(15) . . ? 
C3 Co1 C14 107.04(14) . . ? 
C1 Co1 C14 137.46(16) . . ? 
C13 Co1 C14 40.00(12) . . ? 
C2 Co1 Co2 150.80(12) . . ? 
C3 Co1 Co2 97.20(12) . . ? 
C1 Co1 Co2 99.12(14) . . ? 
C13 Co1 Co2 51.14(9) . . ? 
C14 Co1 Co2 51.22(9) . . ? 
C6 Co2 C4 97.43(16) . . ? 
C6 Co2 C5 102.09(17) . . ? 
C4 Co2 C5 103.58(16) . . ? 
C6 Co2 C13 96.26(14) . . ? 
C4 Co2 C13 109.31(15) . . ? 
C5 Co2 C13 139.65(15) . . ? 
C6 Co2 C14 101.35(14) . . ? 
C4 Co2 C14 145.26(15) . . ? 
C5 Co2 C14 100.73(14) . . ? 
C13 Co2 C14 39.96(12) . . ? 
C6 Co2 Co1 146.46(11) . . ? 
C4 Co2 Co1 98.64(13) . . ? 
C5 Co2 Co1 102.45(12) . . ? 
C13 Co2 Co1 50.56(9) . . ? 
C14 Co2 Co1 51.63(9) . . ? 
C9 Co3 C8 100.00(14) . . ? 
C9 Co3 C7 98.22(15) . . ? 
C8 Co3 C7 103.60(15) . . ? 
C9 Co3 C16 103.09(14) . . ? 
C8 Co3 C16 103.16(13) . . ? 
C7 Co3 C16 142.04(14) . . ? 
C9 Co3 C15 101.81(13) . . ? 
C8 Co3 C15 140.85(13) . . ? 
C7 Co3 C15 104.94(14) . . ? 
C16 Co3 C15 40.14(12) . . ? 
C9 Co3 Co4 151.58(10) . . ? 
C8 Co3 Co4 97.84(10) . . ? 
C7 Co3 Co4 98.86(11) . . ? 
C16 Co3 Co4 51.01(9) . . ? 
C15 Co3 Co4 51.69(9) . . ? 
C11 Co4 C12 101.94(16) . . ? 
C11 Co4 C10 96.08(15) . . ? 
C12 Co4 C10 105.97(17) . . ? 
C11 Co4 C16 100.19(14) . . ? 
C12 Co4 C16 138.47(15) . . ? 
C10 Co4 C16 106.08(15) . . ? 
C11 Co4 C15 104.08(14) . . ? 
C12 Co4 C15 100.26(15) . . ? 
C10 Co4 C15 142.63(14) . . ? 
C16 Co4 C15 39.93(12) . . ? 
C11 Co4 Co3 150.44(11) . . ? 
C12 Co4 Co3 98.71(11) . . ? 
C10 Co4 Co3 98.31(11) . . ? 
C16 Co4 Co3 50.94(9) . . ? 
C15 Co4 Co3 51.07(8) . . ? 
C21 S1 C22 102.49(15) . . ? 
C18 S2 C17 101.87(15) . . ? 
C20 O13 C19 112.9(2) . . ? 
O1 C1 Co1 175.6(4) . . ? 
O2 C2 Co1 178.0(3) . . ? 
O3 C3 Co1 179.1(4) . . ? 
O4 C4 Co2 178.7(4) . . ? 
O5 C5 Co2 177.4(3) . . ? 
O6 C6 Co2 177.3(3) . . ? 
O7 C7 Co3 178.8(3) . . ? 
O8 C8 Co3 176.0(3) . . ? 
O9 C9 Co3 177.1(3) . . ? 
O10 C10 Co4 179.1(4) . . ? 
O11 C11 Co4 176.0(3) . . ? 
O12 C12 Co4 175.9(3) . . ? 
C14 C13 C22 139.3(3) . . ? 
C14 C13 Co1 71.52(19) . . ? 
C22 C13 Co1 137.5(2) . . ? 
C14 C13 Co2 70.45(18) . . ? 
C22 C13 Co2 132.2(2) . . ? 
Co1 C13 Co2 78.30(11) . . ? 
C13 C14 C15 141.1(3) . . ? 
C13 C14 Co2 69.59(19) . . ? 
C15 C14 Co2 133.3(2) . . ? 
C13 C14 Co1 68.47(18) . . ? 
C15 C14 Co1 138.0(2) . . ? 
Co2 C14 Co1 77.16(11) . . ? 
C16 C15 C14 141.3(3) . . ? 
C16 C15 Co3 69.54(17) . . ? 
C14 C15 Co3 136.6(2) . . ? 
C16 C15 Co4 69.05(19) . . ? 
C14 C15 Co4 134.1(2) . . ? 
Co3 C15 Co4 77.24(11) . . ? 
C15 C16 C17 139.5(3) . . ? 
C15 C16 Co3 70.31(18) . . ? 
C17 C16 Co3 138.3(2) . . ? 
C15 C16 Co4 71.02(19) . . ? 
C17 C16 Co4 131.8(2) . . ? 
Co3 C16 Co4 78.05(12) . . ? 
C16 C17 S2 108.9(2) . . ? 
C16 C17 H17A 109.9 . . ? 
S2 C17 H17A 109.9 . . ? 
C16 C17 H17B 109.9 . . ? 
S2 C17 H17B 109.9 . . ? 
H17A C17 H17B 108.3 . . ? 
C19 C18 S2 115.0(2) . . ? 
C19 C18 H18A 108.5 . . ? 
S2 C18 H18A 108.5 . . ? 
C19 C18 H18B 108.5 . . ? 
S2 C18 H18B 108.5 . . ? 
H18A C18 H18B 107.5 . . ? 
O13 C19 C18 108.6(3) . . ? 
O13 C19 H19A 110.0 . . ? 
C18 C19 H19A 110.0 . . ? 
O13 C19 H19B 110.0 . . ? 
C18 C19 H19B 110.0 . . ? 
H19A C19 H19B 108.3 . . ? 
O13 C20 C21 109.0(3) . . ? 
O13 C20 H20A 109.9 . . ? 
C21 C20 H20A 109.9 . . ? 
O13 C20 H20B 109.9 . . ? 
C21 C20 H20B 109.9 . . ? 
H20A C20 H20B 108.3 . . ? 
C20 C21 S1 115.3(2) . . ? 
C20 C21 H21A 108.4 . . ? 
S1 C21 H21A 108.4 . . ? 
C20 C21 H21B 108.4 . . ? 
S1 C21 H21B 108.4 . . ? 
H21A C21 H21B 107.5 . . ? 
C13 C22 S1 108.7(2) . . ? 
C13 C22 H22A 109.9 . . ? 
S1 C22 H22A 109.9 . . ? 
C13 C22 H22B 109.9 . . ? 
S1 C22 H22B 109.9 . . ? 
H22A C22 H22B 108.3 . . ? 
  
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 
C2 Co1 Co2 C6 -26.0(3) . . . . ? 
C3 Co1 Co2 C6 -148.4(2) . . . . ? 
C1 Co1 Co2 C6 103.7(2) . . . . ? 
C13 Co1 Co2 C6 9.8(2) . . . . ? 
C14 Co1 Co2 C6 -42.2(2) . . . . ? 
C2 Co1 Co2 C4 -143.8(3) . . . . ? 
C3 Co1 Co2 C4 93.87(17) . . . . ? 
C1 Co1 Co2 C4 -14.10(17) . . . . ? 
C13 Co1 Co2 C4 -107.94(17) . . . . ? 
C14 Co1 Co2 C4 -160.02(16) . . . . ? 
C2 Co1 Co2 C5 110.2(3) . . . . ? 
C3 Co1 Co2 C5 -12.19(17) . . . . ? 
C1 Co1 Co2 C5 -120.16(17) . . . . ? 
C13 Co1 Co2 C5 146.00(17) . . . . ? 
C14 Co1 Co2 C5 93.92(16) . . . . ? 
C2 Co1 Co2 C13 -35.8(3) . . . . ? 
C3 Co1 Co2 C13 -158.19(17) . . . . ? 
C1 Co1 Co2 C13 93.84(17) . . . . ? 
C14 Co1 Co2 C13 -52.08(15) . . . . ? 
C2 Co1 Co2 C14 16.3(3) . . . . ? 
C3 Co1 Co2 C14 -106.11(16) . . . . ? 
C1 Co1 Co2 C14 145.92(17) . . . . ? 
C13 Co1 Co2 C14 52.08(15) . . . . ? 
C9 Co3 Co4 C11 -13.6(3) . . . . ? 
C8 Co3 Co4 C11 114.9(3) . . . . ? 
C7 Co3 Co4 C11 -139.9(3) . . . . ? 
C16 Co3 Co4 C11 14.3(3) . . . . ? 
C15 Co3 Co4 C11 -37.8(3) . . . . ? 
C9 Co3 Co4 C12 120.4(3) . . . . ? 
C8 Co3 Co4 C12 -111.07(16) . . . . ? 
C7 Co3 Co4 C12 -5.90(16) . . . . ? 
C16 Co3 Co4 C12 148.32(16) . . . . ? 
C15 Co3 Co4 C12 96.19(16) . . . . ? 
C9 Co3 Co4 C10 -131.9(3) . . . . ? 
C8 Co3 Co4 C10 -3.39(16) . . . . ? 
C7 Co3 Co4 C10 101.78(16) . . . . ? 
C16 Co3 Co4 C10 -104.00(17) . . . . ? 
C15 Co3 Co4 C10 -156.13(17) . . . . ? 
C9 Co3 Co4 C16 -27.9(3) . . . . ? 
C8 Co3 Co4 C16 100.61(16) . . . . ? 
C7 Co3 Co4 C16 -154.21(16) . . . . ? 
C15 Co3 Co4 C16 -52.13(16) . . . . ? 
C9 Co3 Co4 C15 24.2(3) . . . . ? 
C8 Co3 Co4 C15 152.74(16) . . . . ? 
C7 Co3 Co4 C15 -102.09(16) . . . . ? 
C16 Co3 Co4 C15 52.13(16) . . . . ? 
C2 Co1 C1 O1 107(5) . . . . ? 
C3 Co1 C1 O1 -151(5) . . . . ? 
C13 Co1 C1 O1 1(5) . . . . ? 
C14 Co1 C1 O1 -11(5) . . . . ? 
Co2 Co1 C1 O1 -51(5) . . . . ? 
C3 Co1 C2 O2 -9(11) . . . . ? 
C1 Co1 C2 O2 99(11) . . . . ? 
C13 Co1 C2 O2 -159(11) . . . . ? 
C14 Co1 C2 O2 -119(11) . . . . ? 
Co2 Co1 C2 O2 -131(10) . . . . ? 
C2 Co1 C3 O3 -126(26) . . . . ? 
C1 Co1 C3 O3 131(26) . . . . ? 
C13 Co1 C3 O3 0(26) . . . . ? 
C14 Co1 C3 O3 -23(26) . . . . ? 
Co2 Co1 C3 O3 29(26) . . . . ? 
C6 Co2 C4 O4 112(17) . . . . ? 
C5 Co2 C4 O4 7(17) . . . . ? 
C13 Co2 C4 O4 -149(17) . . . . ? 
C14 Co2 C4 O4 -126(17) . . . . ? 
Co1 Co2 C4 O4 -98(17) . . . . ? 
C6 Co2 C5 O5 86(8) . . . . ? 
C4 Co2 C5 O5 -173(8) . . . . ? 
C13 Co2 C5 O5 -29(8) . . . . ? 
C14 Co2 C5 O5 -18(8) . . . . ? 
Co1 Co2 C5 O5 -71(8) . . . . ? 
C4 Co2 C6 O6 84(7) . . . . ? 
C5 Co2 C6 O6 -171(7) . . . . ? 
C13 Co2 C6 O6 -27(7) . . . . ? 
C14 Co2 C6 O6 -67(7) . . . . ? 
Co1 Co2 C6 O6 -34(7) . . . . ? 
C9 Co3 C7 O7 -116(15) . . . . ? 
C8 Co3 C7 O7 142(15) . . . . ? 
C16 Co3 C7 O7 8(15) . . . . ? 
C15 Co3 C7 O7 -11(15) . . . . ? 
Co4 Co3 C7 O7 41(15) . . . . ? 
C9 Co3 C8 O8 167(5) . . . . ? 
C7 Co3 C8 O8 -92(5) . . . . ? 
C16 Co3 C8 O8 61(5) . . . . ? 
C15 Co3 C8 O8 44(5) . . . . ? 
Co4 Co3 C8 O8 10(5) . . . . ? 
C8 Co3 C9 O9 129(6) . . . . ? 
C7 Co3 C9 O9 24(6) . . . . ? 
C16 Co3 C9 O9 -125(6) . . . . ? 
C15 Co3 C9 O9 -84(6) . . . . ? 
Co4 Co3 C9 O9 -103(6) . . . . ? 
C11 Co4 C10 O10 -118(23) . . . . ? 
C12 Co4 C10 O10 137(23) . . . . ? 
C16 Co4 C10 O10 -16(23) . . . . ? 
C15 Co4 C10 O10 5(23) . . . . ? 
Co3 Co4 C10 O10 36(23) . . . . ? 
C12 Co4 C11 O11 109(5) . . . . ? 
C10 Co4 C11 O11 1(5) . . . . ? 
C16 Co4 C11 O11 -107(5) . . . . ? 
C15 Co4 C11 O11 -148(5) . . . . ? 
Co3 Co4 C11 O11 -118(5) . . . . ? 
C11 Co4 C12 O12 105(4) . . . . ? 
C10 Co4 C12 O12 -155(4) . . . . ? 
C16 Co4 C12 O12 -16(5) . . . . ? 
C15 Co4 C12 O12 -2(4) . . . . ? 
Co3 Co4 C12 O12 -54(4) . . . . ? 
C2 Co1 C13 C14 89.8(2) . . . . ? 
C3 Co1 C13 C14 -35.6(3) . . . . ? 
C1 Co1 C13 C14 -167.8(2) . . . . ? 
Co2 Co1 C13 C14 -73.07(17) . . . . ? 
C2 Co1 C13 C22 -55.0(4) . . . . ? 
C3 Co1 C13 C22 179.6(3) . . . . ? 
C1 Co1 C13 C22 47.3(4) . . . . ? 
C14 Co1 C13 C22 -144.9(4) . . . . ? 
Co2 Co1 C13 C22 142.1(4) . . . . ? 
C2 Co1 C13 Co2 162.89(13) . . . . ? 
C3 Co1 C13 Co2 37.5(3) . . . . ? 
C1 Co1 C13 Co2 -94.75(15) . . . . ? 
C14 Co1 C13 Co2 73.07(17) . . . . ? 
C6 Co2 C13 C14 -100.2(2) . . . . ? 
C4 Co2 C13 C14 159.6(2) . . . . ? 
C5 Co2 C13 C14 16.8(3) . . . . ? 
Co1 Co2 C13 C14 74.34(18) . . . . ? 
C6 Co2 C13 C22 39.6(3) . . . . ? 
C4 Co2 C13 C22 -60.6(3) . . . . ? 
C5 Co2 C13 C22 156.6(3) . . . . ? 
C14 Co2 C13 C22 139.8(4) . . . . ? 
Co1 Co2 C13 C22 -145.9(3) . . . . ? 
C6 Co2 C13 Co1 -174.55(13) . . . . ? 
C4 Co2 C13 Co1 85.29(16) . . . . ? 
C5 Co2 C13 Co1 -57.5(2) . . . . ? 
C14 Co2 C13 Co1 -74.34(18) . . . . ? 
C22 C13 C14 C15 1.9(8) . . . . ? 
Co1 C13 C14 C15 -141.5(4) . . . . ? 
Co2 C13 C14 C15 134.7(4) . . . . ? 
C22 C13 C14 Co2 -132.8(4) . . . . ? 
Co1 C13 C14 Co2 83.79(9) . . . . ? 
C22 C13 C14 Co1 143.4(4) . . . . ? 
Co2 C13 C14 Co1 -83.79(9) . . . . ? 
C6 Co2 C14 C13 86.2(2) . . . . ? 
C4 Co2 C14 C13 -35.2(3) . . . . ? 
C5 Co2 C14 C13 -169.0(2) . . . . ? 
Co1 Co2 C14 C13 -71.54(17) . . . . ? 
C6 Co2 C14 C15 -56.0(3) . . . . ? 
C4 Co2 C14 C15 -177.3(3) . . . . ? 
C5 Co2 C14 C15 48.8(3) . . . . ? 
C13 Co2 C14 C15 -142.2(4) . . . . ? 
Co1 Co2 C14 C15 146.3(4) . . . . ? 
C6 Co2 C14 Co1 157.74(13) . . . . ? 
C4 Co2 C14 Co1 36.4(3) . . . . ? 
C5 Co2 C14 Co1 -97.46(14) . . . . ? 
C13 Co2 C14 Co1 71.54(17) . . . . ? 
C2 Co1 C14 C13 -99.1(2) . . . . ? 
C3 Co1 C14 C13 158.4(2) . . . . ? 
C1 Co1 C14 C13 18.0(3) . . . . ? 
Co2 Co1 C14 C13 72.87(19) . . . . ? 
C2 Co1 C14 C15 45.1(3) . . . . ? 
C3 Co1 C14 C15 -57.4(4) . . . . ? 
C1 Co1 C14 C15 162.2(3) . . . . ? 
C13 Co1 C14 C15 144.3(4) . . . . ? 
Co2 Co1 C14 C15 -142.9(4) . . . . ? 
C2 Co1 C14 Co2 -172.02(13) . . . . ? 
C3 Co1 C14 Co2 85.51(15) . . . . ? 
C1 Co1 C14 Co2 -54.9(2) . . . . ? 
C13 Co1 C14 Co2 -72.87(19) . . . . ? 
C13 C14 C15 C16 -19.7(7) . . . . ? 
Co2 C14 C15 C16 94.1(5) . . . . ? 
Co1 C14 C15 C16 -139.9(4) . . . . ? 
C13 C14 C15 Co3 -140.2(4) . . . . ? 
Co2 C14 C15 Co3 -26.4(5) . . . . ? 
Co1 C14 C15 Co3 99.7(4) . . . . ? 
C13 C14 C15 Co4 94.6(5) . . . . ? 
Co2 C14 C15 Co4 -151.6(2) . . . . ? 
Co1 C14 C15 Co4 -25.5(5) . . . . ? 
C9 Co3 C15 C16 -96.4(2) . . . . ? 
C8 Co3 C15 C16 26.2(3) . . . . ? 
C7 Co3 C15 C16 161.7(2) . . . . ? 
Co4 Co3 C15 C16 72.13(18) . . . . ? 
C9 Co3 C15 C14 48.5(4) . . . . ? 
C8 Co3 C15 C14 171.1(3) . . . . ? 
C7 Co3 C15 C14 -53.4(4) . . . . ? 
C16 Co3 C15 C14 144.9(4) . . . . ? 
Co4 Co3 C15 C14 -143.0(4) . . . . ? 
C9 Co3 C15 Co4 -168.49(12) . . . . ? 
C8 Co3 C15 Co4 -46.0(2) . . . . ? 
C7 Co3 C15 Co4 89.56(14) . . . . ? 
C16 Co3 C15 Co4 -72.13(18) . . . . ? 
C11 Co4 C15 C16 89.1(2) . . . . ? 
C12 Co4 C15 C16 -165.68(18) . . . . ? 
C10 Co4 C15 C16 -31.4(3) . . . . ? 
Co3 Co4 C15 C16 -72.72(16) . . . . ? 
C11 Co4 C15 C14 -53.3(3) . . . . ? 
C12 Co4 C15 C14 51.9(3) . . . . ? 
C10 Co4 C15 C14 -173.9(3) . . . . ? 
C16 Co4 C15 C14 -142.4(4) . . . . ? 
Co3 Co4 C15 C14 144.8(4) . . . . ? 
C11 Co4 C15 Co3 161.84(13) . . . . ? 
C12 Co4 C15 Co3 -92.96(13) . . . . ? 
C10 Co4 C15 Co3 41.3(3) . . . . ? 
C16 Co4 C15 Co3 72.72(16) . . . . ? 
C14 C15 C16 C17 2.5(7) . . . . ? 
Co3 C15 C16 C17 143.3(4) . . . . ? 
Co4 C15 C16 C17 -133.0(4) . . . . ? 
C14 C15 C16 Co3 -140.8(4) . . . . ? 
Co4 C15 C16 Co3 83.71(9) . . . . ? 
C14 C15 C16 Co4 135.5(4) . . . . ? 
Co3 C15 C16 Co4 -83.71(9) . . . . ? 
C9 Co3 C16 C15 92.9(2) . . . . ? 
C8 Co3 C16 C15 -163.38(19) . . . . ? 
C7 Co3 C16 C15 -29.6(3) . . . . ? 
Co4 Co3 C16 C15 -73.90(18) . . . . ? 
C9 Co3 C16 C17 -51.4(4) . . . . ? 
C8 Co3 C16 C17 52.3(4) . . . . ? 
C7 Co3 C16 C17 -173.9(3) . . . . ? 
C15 Co3 C16 C17 -144.3(4) . . . . ? 
Co4 Co3 C16 C17 141.8(4) . . . . ? 
C9 Co3 C16 Co4 166.78(12) . . . . ? 
C8 Co3 C16 Co4 -89.48(13) . . . . ? 
C7 Co3 C16 Co4 44.3(3) . . . . ? 
C15 Co3 C16 Co4 73.90(18) . . . . ? 
C11 Co4 C16 C15 -99.81(19) . . . . ? 
C12 Co4 C16 C15 21.5(3) . . . . ? 
C10 Co4 C16 C15 160.76(18) . . . . ? 
Co3 Co4 C16 C15 73.06(16) . . . . ? 
C11 Co4 C16 C17 40.6(3) . . . . ? 
C12 Co4 C16 C17 161.9(3) . . . . ? 
C10 Co4 C16 C17 -58.8(3) . . . . ? 
C15 Co4 C16 C17 140.4(4) . . . . ? 
Co3 Co4 C16 C17 -146.5(3) . . . . ? 
C11 Co4 C16 Co3 -172.87(13) . . . . ? 
C12 Co4 C16 Co3 -51.5(2) . . . . ? 
C10 Co4 C16 Co3 87.70(14) . . . . ? 
C15 Co4 C16 Co3 -73.06(16) . . . . ? 
C15 C16 C17 S2 -75.1(4) . . . . ? 
Co3 C16 C17 S2 47.2(4) . . . . ? 
Co4 C16 C17 S2 172.99(18) . . . . ? 
C18 S2 C17 C16 164.5(2) . . . . ? 
C17 S2 C18 C19 -81.9(3) . . . . ? 
C20 O13 C19 C18 -177.5(3) . . . . ? 
S2 C18 C19 O13 68.4(3) . . . . ? 
C19 O13 C20 C21 169.1(3) . . . . ? 
O13 C20 C21 S1 -52.6(3) . . . . ? 
C22 S1 C21 C20 -43.6(3) . . . . ? 
C14 C13 C22 S1 -53.9(5) . . . . ? 
Co1 C13 C22 S1 69.4(4) . . . . ? 
Co2 C13 C22 S1 -164.98(19) . . . . ? 
C21 S1 C22 C13 169.2(2) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              24.99 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.421 
_refine_diff_density_min   -0.365 
_refine_diff_density_rms    0.079