# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c:1
_database_code_depnum_ccdc_archive 'CCDC 1024687'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C109 H156 Cl4 Co8 O43 S8'
_chemical_formula_weight         3024.06

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'
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'
Cl Cl 0.3639 0.7018 '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'

_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                   12.6110(3)
_cell_length_b                   13.0901(6)
_cell_length_c                   23.1334(11)
_cell_angle_alpha                86.751(4)
_cell_angle_beta                 89.566(3)
_cell_angle_gamma                66.489(4)
_cell_volume                     3495.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1566
_exptl_absorpt_coefficient_mu    9.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3892
_exptl_absorpt_correction_T_max  0.4440
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         26472
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25081
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         67.49
_reflns_number_total             12438
_reflns_number_gt                8202
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
Owing to disorder in the tBu groups and camphorate ligands, a number of restraints were
applied and listed as follows:
DFIX 1.53 C45B C43B 
ISOR 0.005 C38A C39B C48B C40A C44 C45A C45B C48A
DELU 0.01 0.02 C37 C40B
DELU 0.01 0.02 C42 C46 
DFIX 2.2 C48A C48B
;
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.002 0.000 0.500 650.3 120.4
2 0.500 0.500 0.000 252.4 34.2
_platon_squeeze_details          
;
SQUEEZE removed nine CH3OH molecules per formula unit. 
This valueis calculated based upon volume/count_electrons analysis 
and TG analyses.
See ref: a) Y. F. Bi, X. T. Wang, W. P. Liao, X. F. Wang, X. W. Wang,
H. J. Zhang and S. Gao, J. Am. Chem. Soc. 2009, 131, 11650;
b)Y. F. Bi, S. C. Du and W. P. Liao, Chem. Commun., 2011, 47, 4724.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12438
_refine_ls_number_parameters     757
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.978
_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 0.63932(7) 0.68228(7) 0.61240(4) 0.0352(2) Uani 1 1 d . . .
Cl1 Cl 0.72808(15) 0.80581(13) 0.57627(6) 0.0576(4) Uani 1 1 d . . .
S1 S 0.39866(12) 0.81121(11) 0.66060(6) 0.0393(3) Uani 1 1 d . . .
O1 O 0.6497(3) 0.7560(3) 0.69160(15) 0.0366(8) Uani 1 1 d . . .
C1 C 0.5753(4) 0.8480(4) 0.7124(2) 0.0306(11) Uani 1 1 d . . .
C38A C 0.2381(15) 0.5378(14) 0.8566(8) 0.075(5) Uani 0.50 1 d PU . .
H38A H 0.3177 0.4962 0.8707 0.112 Uiso 0.50 1 calc PR . .
H38B H 0.2158 0.4911 0.8318 0.112 Uiso 0.50 1 calc PR . .
H38C H 0.1860 0.5582 0.8895 0.112 Uiso 0.50 1 calc PR . .
C39A C 0.1080(9) 0.6899(15) 0.7854(5) 0.091(5) Uani 0.60 1 d P . .
H39A H 0.1069 0.6356 0.7582 0.136 Uiso 0.60 1 calc PR . .
H39B H 0.1026 0.7584 0.7638 0.136 Uiso 0.60 1 calc PR . .
H39C H 0.0422 0.7069 0.8114 0.136 Uiso 0.60 1 calc PR . .
C40A C 0.2198(13) 0.7337(12) 0.8595(6) 0.058(3) Uani 0.50 1 d PU . .
H40A H 0.1524 0.7518 0.8845 0.087 Uiso 0.50 1 calc PR . .
H40B H 0.2105 0.7987 0.8337 0.087 Uiso 0.50 1 calc PR . .
H40C H 0.2898 0.7132 0.8836 0.087 Uiso 0.50 1 calc PR . .
C45A C 1.2581(15) 0.3580(13) 0.5861(8) 0.086(5) Uani 0.50 1 d PU . .
H45A H 1.3114 0.3384 0.6194 0.129 Uiso 0.50 1 calc PR . .
H45B H 1.2968 0.3125 0.5538 0.129 Uiso 0.50 1 calc PR . .
H45C H 1.1896 0.3439 0.5967 0.129 Uiso 0.50 1 calc PR . .
C48A C 1.2789(13) 0.4933(14) 0.6436(7) 0.083(5) Uani 0.50 1 d PDU . .
H48A H 1.3474 0.5013 0.6274 0.125 Uiso 0.50 1 calc PR . .
H48B H 1.2830 0.4184 0.6372 0.125 Uiso 0.50 1 calc PR . .
H48C H 1.2762 0.5040 0.6853 0.125 Uiso 0.50 1 calc PR . .
C38B C 0.1820(14) 0.5495(13) 0.8219(8) 0.075(5) Uani 0.50 1 d P . .
H38D H 0.2436 0.4758 0.8310 0.113 Uiso 0.50 1 calc PR . .
H38E H 0.1504 0.5517 0.7831 0.113 Uiso 0.50 1 calc PR . .
H38F H 0.1205 0.5639 0.8504 0.113 Uiso 0.50 1 calc PR . .
C39B C 0.160(2) 0.7512(19) 0.8363(11) 0.088(7) Uani 0.40 1 d PU . .
H39D H 0.1188 0.7524 0.8725 0.132 Uiso 0.40 1 calc PR . .
H39E H 0.1040 0.7865 0.8046 0.132 Uiso 0.40 1 calc PR . .
H39F H 0.2096 0.7921 0.8401 0.132 Uiso 0.40 1 calc PR . .
C40B C 0.2994(15) 0.5971(16) 0.8899(7) 0.091(5) Uani 0.50 1 d PU . .
H40D H 0.2425 0.6034 0.9200 0.137 Uiso 0.50 1 calc PR . .
H40E H 0.3394 0.6456 0.8977 0.137 Uiso 0.50 1 calc PR . .
H40F H 0.3558 0.5196 0.8896 0.137 Uiso 0.50 1 calc PR . .
C43A C 1.2215(12) 0.4822(12) 0.5676(6) 0.059(3) Uiso 0.50 1 d P . .
C45B C 1.079(2) 0.6620(19) 0.5159(11) 0.151(10) Uani 0.50 1 d PDU . .
H45D H 1.0746 0.6402 0.4764 0.227 Uiso 0.50 1 calc PR . .
H45E H 1.1005 0.7263 0.5145 0.227 Uiso 0.50 1 calc PR . .
H45F H 1.0038 0.6819 0.5342 0.227 Uiso 0.50 1 calc PR . .
C48B C 1.3950(16) 0.4426(16) 0.5722(7) 0.101(6) Uani 0.50 1 d PDU . .
H48D H 1.4459 0.4759 0.5869 0.151 Uiso 0.50 1 calc PR . .
H48E H 1.4406 0.3775 0.5506 0.151 Uiso 0.50 1 calc PR . .
H48F H 1.3580 0.4193 0.6048 0.151 Uiso 0.50 1 calc PR . .
Co2 Co 0.82435(7) 0.71776(7) 0.66769(3) 0.0354(2) Uani 1 1 d . . .
Cl2 Cl 0.95071(14) 0.31105(13) 0.65767(7) 0.0600(4) Uani 1 1 d . . .
S2 S 0.75362(12) 0.87978(10) 0.76580(5) 0.0340(3) Uani 1 1 d . . .
O2 O 0.8753(3) 0.6247(3) 0.74414(14) 0.0325(8) Uani 1 1 d . . .
C2 C 0.6087(5) 0.9153(4) 0.7481(2) 0.0379(12) Uani 1 1 d . . .
Co3 Co 0.93204(7) 0.47425(7) 0.70654(4) 0.0369(2) Uani 1 1 d . . .
S3 S 0.95529(11) 0.42437(10) 0.83767(6) 0.0376(3) Uani 1 1 d . . .
O3 O 0.7825(3) 0.4530(3) 0.74072(15) 0.0362(8) Uani 1 1 d . . .
C3 C 0.5264(5) 1.0100(4) 0.7727(2) 0.0363(12) Uani 1 1 d . . .
H3 H 0.5523 1.0520 0.7969 0.044 Uiso 1 1 calc R . .
Co4 Co 0.74819(7) 0.43919(7) 0.65143(4) 0.0367(2) Uani 1 1 d . . .
S4 S 0.60224(12) 0.35482(10) 0.73140(6) 0.0356(3) Uani 1 1 d . . .
O4 O 0.5926(3) 0.5698(3) 0.65970(14) 0.0344(8) Uani 1 1 d . . .
C4 C 0.4101(5) 1.0432(4) 0.7628(2) 0.0406(13) Uani 1 1 d . . .
O5 O 0.4634(3) 0.7841(3) 0.60727(15) 0.0387(8) Uani 1 1 d . . .
C5 C 0.3753(5) 0.9797(4) 0.7281(2) 0.0415(13) Uani 1 1 d . . .
H5 H 0.2951 1.0004 0.7212 0.050 Uiso 1 1 calc R . .
O6 O 0.2778(3) 0.8754(3) 0.65293(19) 0.0521(10) Uani 1 1 d . . .
C6 C 0.4550(4) 0.8858(4) 0.7029(2) 0.0359(12) Uani 1 1 d . . .
O7 O 0.8230(3) 0.8515(3) 0.71360(15) 0.0384(8) Uani 1 1 d . . .
C7 C 0.3204(5) 1.1484(5) 0.7891(3) 0.0494(15) Uani 1 1 d . . .
O8 O 0.7612(3) 0.9690(3) 0.79686(15) 0.0417(9) Uani 1 1 d . . .
C8 C 0.3718(7) 1.1896(5) 0.8367(3) 0.068(2) Uani 1 1 d . . .
H8A H 0.4091 1.1287 0.8660 0.102 Uiso 1 1 calc R . .
H8B H 0.3104 1.2514 0.8547 0.102 Uiso 1 1 calc R . .
H8C H 0.4293 1.2155 0.8203 0.102 Uiso 1 1 calc R . .
O9 O 1.0203(3) 0.4085(3) 0.78425(17) 0.0435(9) Uani 1 1 d . . .
C9 C 0.2211(7) 1.1206(6) 0.8148(4) 0.084(3) Uani 1 1 d . . .
H9A H 0.2535 1.0507 0.8388 0.126 Uiso 1 1 calc R . .
H9B H 0.1741 1.1124 0.7833 0.126 Uiso 1 1 calc R . .
H9C H 0.1727 1.1811 0.8386 0.126 Uiso 1 1 calc R . .
O10 O 1.0227(3) 0.3805(3) 0.89012(17) 0.0483(10) Uani 1 1 d . . .
C10 C 0.2758(6) 1.2398(5) 0.7399(3) 0.0592(18) Uani 1 1 d . . .
H10A H 0.2169 1.3074 0.7549 0.089 Uiso 1 1 calc R . .
H10B H 0.2419 1.2139 0.7089 0.089 Uiso 1 1 calc R . .
H10C H 0.3402 1.2565 0.7247 0.089 Uiso 1 1 calc R . .
O11 O 0.6616(3) 0.3375(3) 0.67639(15) 0.0394(9) Uani 1 1 d . . .
C11 C 0.8488(4) 0.6497(4) 0.7976(2) 0.0308(11) Uani 1 1 d . . .
O12 O 0.5411(3) 0.2853(3) 0.74465(16) 0.0433(9) Uani 1 1 d . . .
C12 C 0.8740(4) 0.5677(4) 0.8445(2) 0.0326(11) Uani 1 1 d . . .
O13 O 0.8138(3) 0.5686(3) 0.63585(15) 0.0351(8) Uani 1 1 d . . .
C13 C 0.8407(5) 0.5955(4) 0.9008(2) 0.0385(12) Uani 1 1 d . . .
H13 H 0.8597 0.5373 0.9304 0.046 Uiso 1 1 calc R . .
O14 O 1.3602(3) 0.3872(3) 0.46263(16) 0.0453(9) Uani 1 1 d . . .
C14 C 0.7807(5) 0.7051(5) 0.9157(2) 0.0436(13) Uani 1 1 d . . .
O15 O 1.2772(4) 0.5698(3) 0.43304(18) 0.0527(11) Uani 1 1 d . . .
C15 C 0.7610(5) 0.7860(4) 0.8709(2) 0.0398(13) Uani 1 1 d . . .
H15 H 0.7240 0.8623 0.8795 0.048 Uiso 1 1 calc R . .
O16 O 0.9874(4) 0.6786(4) 0.64119(18) 0.0554(11) Uani 1 1 d . . .
C16 C 0.7925(4) 0.7606(4) 0.8148(2) 0.0305(11) Uani 1 1 d . . .
O17 O 1.0662(3) 0.4973(4) 0.66983(18) 0.0520(10) Uani 1 1 d . . .
C17 C 0.7470(7) 0.7359(5) 0.9780(3) 0.065(2) Uani 1 1 d . . .
C18 C 0.7594(9) 0.6329(6) 1.0172(3) 0.085(3) Uani 1 1 d . . .
H18A H 0.8408 0.5806 1.0194 0.128 Uiso 1 1 calc R . .
H18B H 0.7128 0.5964 1.0012 0.128 Uiso 1 1 calc R . .
H18C H 0.7327 0.6561 1.0561 0.128 Uiso 1 1 calc R . .
C19 C 0.8228(9) 0.7889(6) 1.0015(3) 0.095(3) Uani 1 1 d . . .
H19A H 0.9027 0.7333 1.0052 0.142 Uiso 1 1 calc R . .
H19B H 0.7952 0.8167 1.0396 0.142 Uiso 1 1 calc R . .
H19C H 0.8198 0.8511 0.9750 0.142 Uiso 1 1 calc R . .
C20 C 0.6196(8) 0.8231(7) 0.9780(3) 0.098(3) Uani 1 1 d . . .
H20A H 0.6009 0.8522 1.0165 0.147 Uiso 1 1 calc R . .
H20B H 0.5676 0.7875 0.9679 0.147 Uiso 1 1 calc R . .
H20C H 0.6099 0.8846 0.9495 0.147 Uiso 1 1 calc R . .
C21 C 0.7813(4) 0.3855(4) 0.7845(2) 0.0318(11) Uani 1 1 d . . .
C22 C 0.7041(5) 0.3308(4) 0.7870(2) 0.0389(12) Uani 1 1 d . . .
C23 C 0.7047(5) 0.2581(4) 0.8338(2) 0.0423(13) Uani 1 1 d . . .
H23 H 0.6513 0.2234 0.8337 0.051 Uiso 1 1 calc R . .
C24 C 0.7811(5) 0.2351(4) 0.8805(2) 0.0405(13) Uani 1 1 d . . .
C25 C 0.8539(5) 0.2892(4) 0.8793(2) 0.0413(13) Uani 1 1 d . . .
H25 H 0.9050 0.2774 0.9113 0.050 Uiso 1 1 calc R . .
C26 C 0.8562(5) 0.3613(4) 0.8327(2) 0.0379(12) Uani 1 1 d . . .
C27 C 0.7866(7) 0.1510(5) 0.9311(3) 0.0620(19) Uani 1 1 d . . .
C28 C 0.6831(6) 0.1183(5) 0.9293(3) 0.0634(19) Uani 1 1 d . . .
H28A H 0.6116 0.1858 0.9249 0.095 Uiso 1 1 calc R . .
H28B H 0.6810 0.0761 0.9653 0.095 Uiso 1 1 calc R . .
H28C H 0.6904 0.0720 0.8964 0.095 Uiso 1 1 calc R . .
C29 C 0.8976(7) 0.0446(6) 0.9252(4) 0.084(3) Uani 1 1 d . . .
H29A H 0.8940 0.0112 0.8888 0.127 Uiso 1 1 calc R . .
H29B H 0.9041 -0.0089 0.9578 0.127 Uiso 1 1 calc R . .
H29C H 0.9651 0.0639 0.9253 0.127 Uiso 1 1 calc R . .
C30 C 0.7890(11) 0.2028(8) 0.9881(3) 0.119(4) Uani 1 1 d . . .
H30A H 0.8563 0.2224 0.9893 0.179 Uiso 1 1 calc R . .
H30B H 0.7942 0.1491 1.0204 0.179 Uiso 1 1 calc R . .
H30C H 0.7181 0.2702 0.9913 0.179 Uiso 1 1 calc R . .
C31 C 0.5105(4) 0.5836(4) 0.6971(2) 0.0336(11) Uani 1 1 d . . .
C32 C 0.4175(4) 0.6895(4) 0.7029(2) 0.0370(12) Uani 1 1 d . . .
C33 C 0.3298(5) 0.7051(5) 0.7429(3) 0.0446(14) Uani 1 1 d . . .
H33 H 0.2695 0.7771 0.7450 0.053 Uiso 1 1 calc R . .
C34 C 0.3281(5) 0.6172(5) 0.7803(3) 0.0482(15) Uani 1 1 d . . .
C35 C 0.4171(5) 0.5139(5) 0.7735(3) 0.0421(13) Uani 1 1 d . . .
H35 H 0.4179 0.4522 0.7975 0.051 Uiso 1 1 calc R . .
C36 C 0.5049(4) 0.4951(4) 0.7338(2) 0.0327(11) Uani 1 1 d . . .
C37 C 0.2304(6) 0.6369(6) 0.8239(4) 0.069(2) Uani 1 1 d U . .
C38 C 1.3094(6) 0.5218(6) 0.5353(3) 0.0615(19) Uani 1 1 d . . .
C41 C 1.0690(5) 0.5833(6) 0.6452(2) 0.0484(15) Uani 1 1 d . . .
C42 C 1.1829(6) 0.5704(7) 0.6174(3) 0.0615(19) Uani 1 1 d U . .
C44 C 1.1173(8) 0.5040(9) 0.5297(4) 0.103(3) Uani 1 1 d U . .
C46 C 1.1937(12) 0.6772(12) 0.5975(8) 0.189(8) Uani 1 1 d U . .
C47 C 1.3080(15) 0.6294(11) 0.5454(5) 0.179(7) Uani 1 1 d . . .
H47A H 1.2891 0.6787 0.5095 0.214 Uiso 1 1 calc R . .
H47B H 1.3827 0.6236 0.5617 0.214 Uiso 1 1 calc R . .
C49 C 1.3162(5) 0.4916(6) 0.4724(3) 0.0497(16) Uani 1 1 d . . .
C43B C 1.1685(14) 0.5665(13) 0.5502(7) 0.072(4) Uiso 0.50 1 d PD . .


_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 O14 2.004(4) 2_766 ?
Co1 O4 2.052(3) . ?
Co1 O5 2.083(4) . ?
Co1 O1 2.148(3) . ?
Co1 O13 2.160(4) . ?
Co1 Cl1 2.4172(17) . ?
Co1 Co2 2.8764(12) . ?
Cl1 Co2 2.4332(18) . ?
S1 O6 1.423(4) . ?
S1 O5 1.455(4) . ?
S1 C32 1.754(5) . ?
S1 C6 1.758(5) . ?
O1 C1 1.311(5) . ?
O1 Co2 2.130(4) . ?
C1 C6 1.409(7) . ?
C1 C2 1.422(7) . ?
C38A C37 1.434(17) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A C37 1.660(14) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A C37 1.511(15) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C45A C43A 1.54(2) . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C48A C42 1.350(17) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C38B C37 1.499(15) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B C37 1.45(2) . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B C37 1.71(2) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C43A C44 1.506(16) . ?
C43A C38 1.567(15) . ?
C43A C42 1.610(15) . ?
C45B C43B 1.496(17) . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C48B C38 1.410(19) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
Co2 O16 2.010(4) . ?
Co2 O2 2.043(3) . ?
Co2 O7 2.093(3) . ?
Co2 O13 2.178(3) . ?
Cl2 Co3 2.4011(17) . ?
Cl2 Co4 2.4326(18) . ?
S2 O8 1.440(3) . ?
S2 O7 1.462(4) . ?
S2 C2 1.742(6) . ?
S2 C16 1.777(5) . ?
O2 C11 1.305(6) . ?
O2 Co3 2.052(3) . ?
C2 C3 1.407(7) . ?
Co3 O17 2.008(4) . ?
Co3 O9 2.074(4) . ?
Co3 O3 2.152(3) . ?
Co3 O13 2.182(4) . ?
Co3 Co4 2.8586(12) . ?
S3 O10 1.439(4) . ?
S3 O9 1.456(4) . ?
S3 C26 1.757(5) . ?
S3 C12 1.758(5) . ?
O3 C21 1.309(6) . ?
O3 Co4 2.146(4) . ?
C3 C4 1.370(8) . ?
C3 H3 0.9500 . ?
Co4 O15 2.000(4) 2_766 ?
Co4 O4 2.041(3) . ?
Co4 O11 2.088(3) . ?
Co4 O13 2.175(3) . ?
S4 O12 1.429(4) . ?
S4 O11 1.454(4) . ?
S4 C22 1.749(6) . ?
S4 C36 1.759(5) . ?
O4 C31 1.306(6) . ?
C4 C5 1.379(8) . ?
C4 C7 1.544(7) . ?
C5 C6 1.396(7) . ?
C5 H5 0.9500 . ?
C7 C8 1.510(9) . ?
C7 C10 1.537(9) . ?
C7 C9 1.543(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.418(7) . ?
C11 C12 1.425(7) . ?
C12 C13 1.389(7) . ?
C13 C14 1.391(8) . ?
C13 H13 0.9500 . ?
O14 C49 1.286(7) . ?
O14 Co1 2.004(4) 2_766 ?
C14 C15 1.388(7) . ?
C14 C17 1.529(8) . ?
O15 C49 1.271(8) . ?
O15 Co4 2.000(4) 2_766 ?
C15 C16 1.374(7) . ?
C15 H15 0.9500 . ?
O16 C41 1.261(8) . ?
O17 C41 1.246(8) . ?
C17 C19 1.506(10) . ?
C17 C18 1.537(8) . ?
C17 C20 1.557(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.406(7) . ?
C21 C22 1.419(7) . ?
C22 C23 1.399(7) . ?
C23 C24 1.391(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(8) . ?
C24 C27 1.543(7) . ?
C25 C26 1.400(7) . ?
C25 H25 0.9500 . ?
C27 C30 1.521(9) . ?
C27 C28 1.529(9) . ?
C27 C29 1.543(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.422(7) . ?
C31 C32 1.428(7) . ?
C32 C33 1.396(7) . ?
C33 C34 1.407(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(8) . ?
C34 C37 1.536(8) . ?
C35 C36 1.387(7) . ?
C35 H35 0.9500 . ?
C38 C47 1.434(12) . ?
C38 C49 1.524(8) . ?
C38 C43B 1.674(17) . ?
C41 C42 1.520(8) . ?
C42 C46 1.504(14) . ?
C42 C43B 1.572(17) . ?
C44 C43B 1.334(17) . ?
C46 C47 1.806(17) . ?
C46 C43B 1.99(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 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
O14 Co1 O4 93.57(14) 2_766 . ?
O14 Co1 O5 94.22(16) 2_766 . ?
O4 Co1 O5 86.24(14) . . ?
O14 Co1 O1 176.35(15) 2_766 . ?
O4 Co1 O1 88.68(13) . . ?
O5 Co1 O1 88.80(13) . . ?
O14 Co1 O13 93.80(15) 2_766 . ?
O4 Co1 O13 84.53(14) . . ?
O5 Co1 O13 168.13(14) . . ?
O1 Co1 O13 83.54(13) . . ?
O14 Co1 Cl1 96.49(11) 2_766 . ?
O4 Co1 Cl1 165.80(12) . . ?
O5 Co1 Cl1 102.92(11) . . ?
O1 Co1 Cl1 80.80(10) . . ?
O13 Co1 Cl1 84.84(10) . . ?
O14 Co1 Co2 128.87(12) 2_766 . ?
O4 Co1 Co2 111.92(11) . . ?
O5 Co1 Co2 129.49(10) . . ?
O1 Co1 Co2 47.50(10) . . ?
O13 Co1 Co2 48.74(9) . . ?
Cl1 Co1 Co2 53.89(4) . . ?
Co1 Cl1 Co2 72.74(5) . . ?
O6 S1 O5 115.0(2) . . ?
O6 S1 C32 108.1(3) . . ?
O5 S1 C32 110.7(2) . . ?
O6 S1 C6 107.9(2) . . ?
O5 S1 C6 109.3(2) . . ?
C32 S1 C6 105.4(3) . . ?
C1 O1 Co2 128.3(3) . . ?
C1 O1 Co1 128.7(3) . . ?
Co2 O1 Co1 84.50(13) . . ?
O1 C1 C6 122.7(4) . . ?
O1 C1 C2 122.8(5) . . ?
C6 C1 C2 114.5(4) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C43A C45A H45A 109.5 . . ?
C43A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C43A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C42 C48A H48A 109.5 . . ?
C42 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C42 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C44 C43A C45A 101.5(11) . . ?
C44 C43A C38 110.7(10) . . ?
C45A C43A C38 119.6(11) . . ?
C44 C43A C42 108.0(10) . . ?
C45A C43A C42 117.9(12) . . ?
C38 C43A C42 99.0(8) . . ?
C43B C45B H45D 109.5 . . ?
C43B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C43B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C38 C48B H48D 109.5 . . ?
C38 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C38 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O16 Co2 O2 93.56(16) . . ?
O16 Co2 O7 92.96(16) . . ?
O2 Co2 O7 85.99(14) . . ?
O16 Co2 O1 176.95(16) . . ?
O2 Co2 O1 88.18(13) . . ?
O7 Co2 O1 89.65(14) . . ?
O16 Co2 O13 94.15(16) . . ?
O2 Co2 O13 84.78(13) . . ?
O7 Co2 O13 168.68(13) . . ?
O1 Co2 O13 83.51(13) . . ?
O16 Co2 Cl1 97.08(14) . . ?
O2 Co2 Cl1 165.10(11) . . ?
O7 Co2 Cl1 103.78(11) . . ?
O1 Co2 Cl1 80.76(11) . . ?
O13 Co2 Cl1 84.07(10) . . ?
O16 Co2 Co1 128.96(12) . . ?
O2 Co2 Co1 111.73(10) . . ?
O7 Co2 Co1 130.79(11) . . ?
O1 Co2 Co1 48.00(9) . . ?
O13 Co2 Co1 48.20(9) . . ?
Cl1 Co2 Co1 53.37(4) . . ?
Co3 Cl2 Co4 72.51(5) . . ?
O8 S2 O7 115.7(2) . . ?
O8 S2 C2 108.1(2) . . ?
O7 S2 C2 109.6(2) . . ?
O8 S2 C16 107.6(2) . . ?
O7 S2 C16 110.1(2) . . ?
C2 S2 C16 105.1(2) . . ?
C11 O2 Co2 131.7(3) . . ?
C11 O2 Co3 130.8(3) . . ?
Co2 O2 Co3 94.59(14) . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 S2 117.3(4) . . ?
C1 C2 S2 120.9(4) . . ?
O17 Co3 O2 92.48(15) . . ?
O17 Co3 O9 93.60(16) . . ?
O2 Co3 O9 85.31(14) . . ?
O17 Co3 O3 176.39(16) . . ?
O2 Co3 O3 88.10(13) . . ?
O9 Co3 O3 90.01(14) . . ?
O17 Co3 O13 92.70(16) . . ?
O2 Co3 O13 84.48(13) . . ?
O9 Co3 O13 168.22(14) . . ?
O3 Co3 O13 83.81(13) . . ?
O17 Co3 Cl2 97.53(13) . . ?
O2 Co3 Cl2 166.43(11) . . ?
O9 Co3 Cl2 103.12(12) . . ?
O3 Co3 Cl2 81.35(10) . . ?
O13 Co3 Cl2 85.90(10) . . ?
O17 Co3 Co4 128.45(13) . . ?
O2 Co3 Co4 112.21(10) . . ?
O9 Co3 Co4 131.29(11) . . ?
O3 Co3 Co4 48.21(9) . . ?
O13 Co3 Co4 48.89(9) . . ?
Cl2 Co3 Co4 54.26(5) . . ?
O10 S3 O9 115.9(2) . . ?
O10 S3 C26 108.1(3) . . ?
O9 S3 C26 108.4(2) . . ?
O10 S3 C12 107.7(2) . . ?
O9 S3 C12 109.4(2) . . ?
C26 S3 C12 107.0(2) . . ?
C21 O3 Co4 126.7(3) . . ?
C21 O3 Co3 126.4(3) . . ?
Co4 O3 Co3 83.39(12) . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
O15 Co4 O4 93.29(16) 2_766 . ?
O15 Co4 O11 93.33(15) 2_766 . ?
O4 Co4 O11 85.88(14) . . ?
O15 Co4 O3 176.67(15) 2_766 . ?
O4 Co4 O3 87.64(14) . . ?
O11 Co4 O3 89.93(13) . . ?
O15 Co4 O13 92.78(15) 2_766 . ?
O4 Co4 O13 84.42(13) . . ?
O11 Co4 O13 168.81(13) . . ?
O3 Co4 O13 84.12(13) . . ?
O15 Co4 Cl2 97.82(14) 2_766 . ?
O4 Co4 Cl2 165.19(11) . . ?
O11 Co4 Cl2 103.14(11) . . ?
O3 Co4 Cl2 80.74(11) . . ?
O13 Co4 Cl2 85.28(10) . . ?
O15 Co4 Co3 128.40(12) 2_766 . ?
O4 Co4 Co3 112.00(10) . . ?
O11 Co4 Co3 131.05(11) . . ?
O3 Co4 Co3 48.40(9) . . ?
O13 Co4 Co3 49.10(10) . . ?
Cl2 Co4 Co3 53.24(5) . . ?
O12 S4 O11 115.4(2) . . ?
O12 S4 C22 107.6(2) . . ?
O11 S4 C22 108.6(2) . . ?
O12 S4 C36 108.6(2) . . ?
O11 S4 C36 109.8(2) . . ?
C22 S4 C36 106.4(2) . . ?
C31 O4 Co4 130.4(3) . . ?
C31 O4 Co1 131.7(3) . . ?
Co4 O4 Co1 94.49(14) . . ?
C3 C4 C5 117.6(5) . . ?
C3 C4 C7 121.7(5) . . ?
C5 C4 C7 120.7(5) . . ?
S1 O5 Co1 118.8(2) . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 122.6(5) . . ?
C5 C6 S1 116.9(4) . . ?
C1 C6 S1 120.4(4) . . ?
S2 O7 Co2 118.62(19) . . ?
C8 C7 C10 108.9(5) . . ?
C8 C7 C9 108.2(6) . . ?
C10 C7 C9 111.0(6) . . ?
C8 C7 C4 112.4(5) . . ?
C10 C7 C4 107.2(5) . . ?
C9 C7 C4 109.0(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S3 O9 Co3 119.0(2) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S4 O11 Co4 118.47(19) . . ?
O2 C11 C16 123.4(4) . . ?
O2 C11 C12 123.1(4) . . ?
C16 C11 C12 113.5(4) . . ?
C13 C12 C11 122.3(5) . . ?
C13 C12 S3 113.8(4) . . ?
C11 C12 S3 123.8(4) . . ?
Co1 O13 Co4 87.79(13) . . ?
Co1 O13 Co2 83.06(12) . . ?
Co4 O13 Co2 145.87(17) . . ?
Co1 O13 Co3 145.70(17) . . ?
Co4 O13 Co3 82.01(12) . . ?
Co2 O13 Co3 87.27(13) . . ?
C12 C13 C14 122.7(5) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C49 O14 Co1 127.6(4) . 2_766 ?
C15 C14 C13 115.5(5) . . ?
C15 C14 C17 121.7(5) . . ?
C13 C14 C17 122.7(5) . . ?
C49 O15 Co4 129.3(4) . 2_766 ?
C16 C15 C14 122.9(5) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C41 O16 Co2 126.3(4) . . ?
C15 C16 C11 123.1(5) . . ?
C15 C16 S2 113.6(4) . . ?
C11 C16 S2 123.3(4) . . ?
C41 O17 Co3 129.0(4) . . ?
C19 C17 C14 109.6(6) . . ?
C19 C17 C18 109.2(6) . . ?
C14 C17 C18 111.5(5) . . ?
C19 C17 C20 108.0(7) . . ?
C14 C17 C20 108.8(6) . . ?
C18 C17 C20 109.7(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C26 122.8(4) . . ?
O3 C21 C22 122.6(5) . . ?
C26 C21 C22 114.6(5) . . ?
C23 C22 C21 121.9(5) . . ?
C23 C22 S4 117.6(4) . . ?
C21 C22 S4 120.4(4) . . ?
C24 C23 C22 121.9(5) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 116.8(5) . . ?
C25 C24 C27 120.7(5) . . ?
C23 C24 C27 122.5(5) . . ?
C24 C25 C26 122.6(5) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 122.2(5) . . ?
C25 C26 S3 117.1(4) . . ?
C21 C26 S3 120.7(4) . . ?
C30 C27 C28 109.9(7) . . ?
C30 C27 C29 110.3(7) . . ?
C28 C27 C29 108.0(5) . . ?
C30 C27 C24 109.1(5) . . ?
C28 C27 C24 111.2(6) . . ?
C29 C27 C24 108.2(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C36 123.3(5) . . ?
O4 C31 C32 121.8(5) . . ?
C36 C31 C32 114.9(4) . . ?
C33 C32 C31 122.2(5) . . ?
C33 C32 S1 113.1(4) . . ?
C31 C32 S1 124.6(4) . . ?
C32 C33 C34 121.9(5) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 115.6(5) . . ?
C35 C34 C37 123.6(6) . . ?
C33 C34 C37 120.7(5) . . ?
C34 C35 C36 124.0(5) . . ?
C34 C35 H35 118.0 . . ?
C36 C35 H35 118.0 . . ?
C35 C36 C31 121.3(5) . . ?
C35 C36 S4 114.6(4) . . ?
C31 C36 S4 124.0(4) . . ?
C38A C37 C39B 127.3(13) . . ?
C38A C37 C38B 41.3(9) . . ?
C39B C37 C38B 122.5(12) . . ?
C38A C37 C40A 115.2(11) . . ?
C39B C37 C40A 34.3(10) . . ?
C38B C37 C40A 139.2(9) . . ?
C38A C37 C34 113.7(9) . . ?
C39B C37 C34 117.4(11) . . ?
C38B C37 C34 111.3(8) . . ?
C40A C37 C34 109.2(7) . . ?
C38A C37 C39A 109.9(10) . . ?
C39B C37 C39A 67.4(12) . . ?
C38B C37 C39A 71.6(10) . . ?
C40A C37 C39A 101.7(9) . . ?
C34 C37 C39A 106.0(7) . . ?
C38A C37 C40B 57.6(10) . . ?
C39B C37 C40B 97.0(13) . . ?
C38B C37 C40B 98.5(11) . . ?
C40A C37 C40B 66.3(8) . . ?
C34 C37 C40B 104.6(7) . . ?
C39A C37 C40B 149.3(7) . . ?
C48B C38 C47 107.6(11) . . ?
C48B C38 C49 114.5(9) . . ?
C47 C38 C49 116.2(7) . . ?
C48B C38 C43A 86.3(10) . . ?
C47 C38 C43A 119.5(9) . . ?
C49 C38 C43A 109.2(7) . . ?
C48B C38 C43B 121.9(10) . . ?
C47 C38 C43B 90.9(10) . . ?
C49 C38 C43B 104.1(7) . . ?
C43A C38 C43B 39.2(7) . . ?
O17 C41 O16 126.6(5) . . ?
O17 C41 C42 115.9(6) . . ?
O16 C41 C42 117.5(6) . . ?
C48A C42 C46 114.3(11) . . ?
C48A C42 C41 115.7(9) . . ?
C46 C42 C41 115.8(8) . . ?
C48A C42 C43B 117.8(11) . . ?
C46 C42 C43B 80.4(10) . . ?
C41 C42 C43B 107.8(7) . . ?
C48A C42 C43A 81.5(10) . . ?
C46 C42 C43A 111.1(9) . . ?
C41 C42 C43A 113.6(7) . . ?
C43B C42 C43A 40.1(7) . . ?
C43B C44 C43A 44.7(8) . . ?
C42 C46 C47 101.9(9) . . ?
C42 C46 C43B 51.3(6) . . ?
C47 C46 C43B 71.5(8) . . ?
C38 C47 C46 100.5(9) . . ?
C38 C47 H47A 111.7 . . ?
C46 C47 H47A 111.7 . . ?
C38 C47 H47B 111.7 . . ?
C46 C47 H47B 111.7 . . ?
H47A C47 H47B 109.4 . . ?
O15 C49 O14 124.1(5) . . ?
O15 C49 C38 118.8(6) . . ?
O14 C49 C38 117.1(6) . . ?
C44 C43B C45B 86.0(14) . . ?
C44 C43B C42 120.1(12) . . ?
C45B C43B C42 121.1(16) . . ?
C44 C43B C38 113.9(12) . . ?
C45B C43B C38 121.7(15) . . ?
C42 C43B C38 96.1(9) . . ?
C44 C43B C46 159.4(13) . . ?
C45B C43B C46 88.2(14) . . ?
C42 C43B C46 48.3(7) . . ?
C38 C43B C46 85.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.083
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c:2
_database_code_depnum_ccdc_archive 'CCDC 1024688'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C121 H168.5 Cl2 Co8 N2.5 O25.5 S8'
_chemical_formula_weight         2865.06

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   11.7307(6)
_cell_length_b                   21.7103(11)
_cell_length_c                   27.7720(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 89.317(5)
_cell_angle_gamma                90.00
_cell_volume                     7072.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2988
_exptl_absorpt_coefficient_mu    9.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3430
_exptl_absorpt_correction_T_max  0.4089
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         14926
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14590
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         69.97
_reflns_number_total             10287
_reflns_number_gt                8019
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
Owing to disorder in the tBu groups and camphorate ligands, a number of restraints were
applied and listed as follows:
ISOR 0.005 C38 C39 C19 C30 C46 C53 C28
DFIX 1.53 0.01 C27 C29 C37 C38 C27 C30 
DELU 0.01 0.02 C37 C39 
DELU 0.01 0.02 C27 C30 
DFIX 2.40 0.01 C29 C28 C29 C30 C39 C38 C39 C40 C28 C30
DFIX 1.58 0.01 O9 C51
DFIX 1.40 0.01 C37 C40
;
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.008 0.555 0.000 887.0 77.8
2 -0.025 0.055 0.500 887.0 77.8
3 -0.001 0.779 0.500 14.2 -1.6
4 0.499 0.278 0.000 14.2 -1.6
_platon_squeeze_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_chemical_absolute_configuration unk
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0979P)²+60.6683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_number_reflns         10287
_refine_ls_number_parameters     739
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2319
_refine_ls_wR_factor_gt          0.2223
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_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 1.05837(12) 0.03295(8) 0.17392(6) 0.0269(4) Uani 1 1 d . . .
Co2 Co 0.86998(14) -0.07845(7) 0.14912(6) 0.0277(4) Uani 1 1 d . . .
Co3 Co 0.68234(13) 0.02588(8) 0.11136(5) 0.0284(4) Uani 1 1 d . . .
Co4 Co 0.86929(12) 0.13118(7) 0.13646(5) 0.0234(3) Uani 1 1 d . . .
Cl1 Cl 0.9094(2) 0.01846(10) 0.10038(8) 0.0288(5) Uani 1 1 d . . .
S1 S 1.11091(19) 0.04061(12) 0.26199(9) 0.0305(5) Uani 1 1 d . . .
S2 S 0.8110(2) -0.14415(12) 0.21747(9) 0.0316(6) Uani 1 1 d . . .
S3 S 0.49810(18) 0.02728(13) 0.16047(8) 0.0280(5) Uani 1 1 d . . .
S4 S 0.80390(19) 0.21092(11) 0.19677(9) 0.0252(5) Uani 1 1 d . . .
O1 O 0.9636(6) -0.0373(3) 0.1991(2) 0.0299(15) Uani 1 1 d . . .
O2 O 0.7123(6) -0.0452(3) 0.1565(2) 0.0287(15) Uani 1 1 d . . .
O3 O 0.7206(6) 0.0901(3) 0.1592(2) 0.0276(15) Uani 1 1 d . . .
O4 O 0.9446(6) 0.0963(3) 0.1951(2) 0.0259(14) Uani 1 1 d . . .
O5 O 0.8480(6) 0.0973(3) -0.1402(2) 0.0282(15) Uani 1 1 d . . .
O6 O 0.9761(6) 0.1642(4) -0.1126(3) 0.0362(17) Uani 1 1 d . . .
O7 O 0.9970(8) -0.1345(4) 0.1158(3) 0.049(2) Uani 1 1 d . . .
O8 O 0.8273(8) -0.1333(4) 0.0875(3) 0.049(2) Uani 1 1 d . . .
O9 O 0.6563(11) -0.0431(5) 0.0599(3) 0.070(3) Uani 1 1 d D . .
O10 O 0.6616(6) 0.0896(4) 0.0597(3) 0.0361(17) Uani 1 1 d . . .
O11 O 0.7917(5) 0.1609(3) 0.0766(2) 0.0251(14) Uani 1 1 d . . .
N1 N 1.1838(15) -0.0301(6) 0.1500(5) 0.089(6) Uani 1 1 d . . .
C1 C 0.9622(9) -0.0557(5) 0.2449(3) 0.028(2) Uani 1 1 d . . .
C2 C 0.8967(9) -0.1051(6) 0.2610(4) 0.034(2) Uani 1 1 d . . .
C3 C 0.8968(10) -0.1267(6) 0.3080(4) 0.041(3) Uani 1 1 d . . .
C4 C 0.9643(10) -0.0959(7) 0.3417(5) 0.049(3) Uani 1 1 d . . .
C5 C 1.0276(9) -0.0445(6) 0.3273(4) 0.036(2) Uani 1 1 d . . .
C6 C 1.0259(9) -0.0250(6) 0.2805(4) 0.034(2) Uani 1 1 d . . .
C7 C 0.9638(14) -0.1200(11) 0.3952(5) 0.075(5) Uani 1 1 d . . .
C8 C 0.913(4) -0.192(2) 0.4020(17) 0.101(14) Uiso 0.50 1 d P . .
H8A H 0.9645 -0.2156 0.4225 0.152 Uiso 0.50 1 calc PR . .
H8B H 0.9078 -0.2117 0.3704 0.152 Uiso 0.50 1 calc PR . .
H8C H 0.8372 -0.1903 0.4171 0.152 Uiso 0.50 1 calc PR . .
C9 C 0.895(4) -0.085(3) 0.4265(18) 0.109(15) Uiso 0.50 1 d P . .
H9A H 0.8259 -0.0728 0.4099 0.164 Uiso 0.50 1 calc PR . .
H9B H 0.9372 -0.0488 0.4369 0.164 Uiso 0.50 1 calc PR . .
H9C H 0.8749 -0.1104 0.4547 0.164 Uiso 0.50 1 calc PR . .
C10 C 1.085(3) -0.1310(18) 0.4086(12) 0.069(9) Uiso 0.50 1 d P . .
H10A H 1.0887 -0.1429 0.4427 0.103 Uiso 0.50 1 calc PR . .
H10B H 1.1294 -0.0933 0.4034 0.103 Uiso 0.50 1 calc PR . .
H10C H 1.1169 -0.1642 0.3887 0.103 Uiso 0.50 1 calc PR . .
C11 C 0.6484(9) -0.0594(5) 0.1943(3) 0.028(2) Uani 1 1 d . . .
C12 C 0.5430(10) -0.0296(5) 0.2026(4) 0.033(2) Uani 1 1 d . . .
C13 C 0.4759(9) -0.0442(6) 0.2435(4) 0.035(2) Uani 1 1 d . . .
C14 C 0.5096(9) -0.0892(6) 0.2756(4) 0.039(3) Uani 1 1 d . . .
C15 C 0.6109(9) -0.1198(5) 0.2665(4) 0.034(2) Uani 1 1 d . . .
C16 C 0.6769(9) -0.1052(5) 0.2269(4) 0.028(2) Uani 1 1 d . . .
C17 C 0.4399(12) -0.1047(9) 0.3218(6) 0.070(5) Uani 1 1 d . . .
C18 C 0.429(2) -0.1727(14) 0.3264(11) 0.151(14) Uani 1 1 d . . .
H18A H 0.5041 -0.1908 0.3320 0.227 Uiso 1 1 calc R . .
H18B H 0.3974 -0.1897 0.2966 0.227 Uiso 1 1 calc R . .
H18C H 0.3778 -0.1825 0.3535 0.227 Uiso 1 1 calc R . .
C19 C 0.3347(18) -0.0702(12) 0.3255(8) 0.099(6) Uani 1 1 d U . .
H19A H 0.2932 -0.0825 0.3548 0.149 Uiso 1 1 calc R . .
H19B H 0.2877 -0.0787 0.2973 0.149 Uiso 1 1 calc R . .
H19C H 0.3518 -0.0261 0.3269 0.149 Uiso 1 1 calc R . .
C20 C 0.512(2) -0.091(2) 0.3656(7) 0.19(2) Uani 1 1 d . . .
H20A H 0.5881 -0.0774 0.3550 0.291 Uiso 1 1 calc R . .
H20B H 0.5193 -0.1285 0.3851 0.291 Uiso 1 1 calc R . .
H20C H 0.4758 -0.0587 0.3849 0.291 Uiso 1 1 calc R . .
C21 C 0.6457(8) 0.1209(5) 0.1846(3) 0.026(2) Uani 1 1 d . . .
C22 C 0.6673(8) 0.1772(5) 0.2068(4) 0.025(2) Uani 1 1 d . . .
C23 C 0.5853(9) 0.2082(5) 0.2339(4) 0.038(2) Uani 1 1 d . . .
C24 C 0.4730(9) 0.1834(7) 0.2385(5) 0.046(3) Uani 1 1 d . . .
C25 C 0.4487(10) 0.1277(6) 0.2171(4) 0.037(2) Uani 1 1 d . . .
C26 C 0.5321(8) 0.0962(5) 0.1898(4) 0.029(2) Uani 1 1 d . . .
C27 C 0.3842(12) 0.2209(8) 0.2644(6) 0.081(6) Uani 1 1 d DU . .
C28 C 0.353(3) 0.2835(12) 0.2374(10) 0.165(14) Uani 1 1 d DU . .
H28A H 0.2918 0.2757 0.2145 0.247 Uiso 1 1 calc R . .
H28B H 0.4204 0.2990 0.2201 0.247 Uiso 1 1 calc R . .
H28C H 0.3275 0.3141 0.2611 0.247 Uiso 1 1 calc R . .
C29 C 0.4173(15) 0.2438(12) 0.3130(7) 0.141(14) Uani 1 1 d D . .
H29A H 0.3828 0.2843 0.3188 0.212 Uiso 1 1 calc R . .
H29B H 0.5005 0.2473 0.3145 0.212 Uiso 1 1 calc R . .
H29C H 0.3903 0.2148 0.3377 0.212 Uiso 1 1 calc R . .
C30 C 0.2703(14) 0.1906(10) 0.2685(7) 0.097(6) Uani 1 1 d DU . .
H30A H 0.2802 0.1475 0.2781 0.146 Uiso 1 1 calc R . .
H30B H 0.2320 0.1923 0.2374 0.146 Uiso 1 1 calc R . .
H30C H 0.2239 0.2120 0.2929 0.146 Uiso 1 1 calc R . .
C31 C 0.9497(8) 0.1263(5) 0.2359(4) 0.027(2) Uani 1 1 d . . .
C32 C 1.0226(9) 0.1062(5) 0.2735(3) 0.029(2) Uani 1 1 d . . .
C33 C 1.0285(9) 0.1368(6) 0.3173(4) 0.035(2) Uani 1 1 d . . .
C34 C 0.9644(10) 0.1913(6) 0.3243(4) 0.040(3) Uani 1 1 d . . .
C35 C 0.8948(10) 0.2115(5) 0.2878(4) 0.035(2) Uani 1 1 d . . .
C36 C 0.8882(8) 0.1800(5) 0.2449(4) 0.028(2) Uani 1 1 d . . .
C37 C 0.9742(11) 0.2307(8) 0.3708(5) 0.076(5) Uani 1 1 d DU . .
C38 C 1.057(2) 0.2837(11) 0.3577(10) 0.125(9) Uani 1 1 d DU . .
H38A H 1.0555 0.3148 0.3832 0.188 Uiso 1 1 calc R . .
H38B H 1.0345 0.3025 0.3272 0.188 Uiso 1 1 calc R . .
H38C H 1.1349 0.2673 0.3543 0.188 Uiso 1 1 calc R . .
C39 C 1.0318(19) 0.1982(12) 0.4109(10) 0.147(9) Uani 1 1 d DU . .
H39A H 1.0381 0.2260 0.4385 0.220 Uiso 1 1 calc R . .
H39B H 1.1082 0.1853 0.4004 0.220 Uiso 1 1 calc R . .
H39C H 0.9871 0.1619 0.4202 0.220 Uiso 1 1 calc R . .
C40 C 0.8722(13) 0.2599(12) 0.3853(6) 0.114(10) Uani 1 1 d D . .
H40A H 0.8354 0.2359 0.4109 0.171 Uiso 1 1 calc R . .
H40B H 0.8210 0.2628 0.3577 0.171 Uiso 1 1 calc R . .
H40C H 0.8893 0.3013 0.3972 0.171 Uiso 1 1 calc R . .
C41 C 1.2221(13) -0.0766(9) 0.1792(7) 0.079(6) Uani 1 1 d . . .
H41A H 1.1613 -0.1070 0.1840 0.118 Uiso 1 1 calc R . .
H41B H 1.2441 -0.0595 0.2103 0.118 Uiso 1 1 calc R . .
H41C H 1.2883 -0.0966 0.1639 0.118 Uiso 1 1 calc R . .
C42 C 1.211(2) -0.0403(12) 0.1024(8) 0.108(8) Uani 1 1 d . . .
H42A H 1.2622 -0.0759 0.0998 0.163 Uiso 1 1 calc R . .
H42B H 1.2496 -0.0038 0.0891 0.163 Uiso 1 1 calc R . .
H42C H 1.1416 -0.0483 0.0843 0.163 Uiso 1 1 calc R . .
C43 C 0.9302(12) -0.1498(5) 0.0843(5) 0.043(3) Uani 1 1 d . . .
C44 C 0.9673(17) -0.1897(6) 0.0416(5) 0.071(5) Uani 1 1 d . . .
C46 C 0.879(4) -0.243(3) 0.0306(18) 0.119(17) Uani 0.50 1 d PU . .
H46A H 0.8160 -0.2407 0.0540 0.179 Uiso 1 1 calc R . .
H46B H 0.9171 -0.2826 0.0329 0.179 Uiso 1 1 calc R . .
H46C H 0.8494 -0.2371 -0.0020 0.179 Uiso 1 1 calc R . .
C48 C 1.064(2) -0.1533(12) 0.0103(9) 0.100(7) Uiso 1 1 d . . .
C49 C 1.0000 -0.0875(9) 0.0000 0.076(8) Uani 1 2 d S . .
C50 C 1.177(4) -0.156(2) 0.0282(17) 0.099(14) Uiso 0.50 1 d P . .
H50A H 1.1972 -0.1984 0.0352 0.148 Uiso 0.50 1 calc PR . .
H50B H 1.1810 -0.1311 0.0578 0.148 Uiso 0.50 1 calc PR . .
H50C H 1.2297 -0.1387 0.0041 0.148 Uiso 0.50 1 calc PR . .
C51 C 0.5390(13) -0.0760(9) 0.0680(7) 0.090(6) Uani 1 1 d D . .
H51A H 0.4899 -0.0503 0.0885 0.136 Uiso 1 1 calc R . .
H51B H 0.5513 -0.1159 0.0837 0.136 Uiso 1 1 calc R . .
H51C H 0.5022 -0.0825 0.0369 0.136 Uiso 1 1 calc R . .
C52 C 0.7179(7) 0.1374(5) 0.0495(4) 0.026(2) Uani 1 1 d . . .
C53 C 0.6998(9) 0.1667(5) -0.0004(4) 0.031(2) Uani 1 1 d U . .
H53 H 0.6156 0.1695 -0.0054 0.038 Uiso 1 1 calc R . .
C54 C 0.7468(16) 0.2303(8) -0.0051(5) 0.069(4) Uani 1 1 d . . .
H54A H 0.7879 0.2427 0.0243 0.083 Uiso 1 1 calc R . .
H54B H 0.6858 0.2606 -0.0115 0.083 Uiso 1 1 calc R . .
C55 C 0.7470(12) 0.1222(7) -0.0381(5) 0.053(3) Uani 1 1 d . . .
C56 C 0.8591(11) 0.0914(7) -0.0216(4) 0.048(3) Uani 1 1 d G . .
H56A H 0.9108 0.1230 -0.0092 0.072 Uiso 1 1 calc R . .
H56B H 0.8954 0.0705 -0.0490 0.072 Uiso 1 1 calc R . .
H56C H 0.8421 0.0614 0.0038 0.072 Uiso 1 1 calc R . .
C57 C 0.6573(13) 0.0766(11) -0.0540(7) 0.079(6) Uani 1 1 d . . .
C62 C 0.8779(7) 0.1419(5) -0.1144(3) 0.026(2) Uani 1 1 d . . .
C59 C 0.7857(8) 0.1714(5) -0.0817(4) 0.030(2) Uani 1 1 d . . .
C60A C 0.668(3) 0.1521(19) -0.0910(10) 0.050(8) Uani 0.40 1 d P . .
C60B C 0.6854(18) 0.1912(12) -0.1103(7) 0.049(6) Uani 0.60 1 d P . .
H60A H 0.6617 0.1573 -0.1313 0.073 Uiso 0.60 1 calc PR . .
H60B H 0.7062 0.2270 -0.1300 0.073 Uiso 0.60 1 calc PR . .
H60C H 0.6224 0.2021 -0.0885 0.073 Uiso 0.60 1 calc PR . .
C58 C 0.8294(14) 0.2244(7) -0.0487(6) 0.061(4) Uani 1 1 d . . .
H62A H 0.9073 0.2149 -0.0375 0.073 Uiso 1 1 calc R . .
H62B H 0.8320 0.2636 -0.0669 0.073 Uiso 1 1 calc R . .
C8B C 1.029(2) -0.1820(15) 0.3946(6) 0.073(9) Uiso 0.50 1 d PG . .
C9B C 0.851(2) -0.1243(14) 0.4173(5) 0.060(7) Uiso 0.50 1 d PG . .
H9B1 H 0.8580 -0.1401 0.4502 0.090 Uiso 0.50 1 calc PR . .
H9B2 H 0.8038 -0.1522 0.3985 0.090 Uiso 0.50 1 calc PR . .
H9B3 H 0.8161 -0.0833 0.4182 0.090 Uiso 0.50 1 calc PR . .
C10B C 1.045(4) -0.082(2) 0.4255(17) 0.098(13) Uiso 0.50 1 d P . .
C47 C 1.090(4) -0.2019(15) 0.0365(12) 0.078(11) Uani 0.50 1 d P . .


_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 O4 2.000(7) . ?
Co1 O5 2.002(7) 2_755 ?
Co1 O1 2.008(7) . ?
Co1 N1 2.111(11) . ?
Co1 S1 2.535(3) . ?
Co1 Cl1 2.722(3) . ?
Co2 O1 1.991(8) . ?
Co2 O2 1.993(7) . ?
Co2 O7 2.128(8) . ?
Co2 O8 2.149(8) . ?
Co2 S2 2.467(3) . ?
Co2 C43 2.472(12) . ?
Co2 Cl1 2.541(3) . ?
Co3 O3 1.980(7) . ?
Co3 O10 2.010(8) . ?
Co3 O2 2.023(7) . ?
Co3 O9 2.096(10) . ?
Co3 S3 2.542(3) . ?
Co3 Cl1 2.682(3) . ?
Co4 O4 2.009(7) . ?
Co4 O11 2.011(7) . ?
Co4 O3 2.052(7) . ?
Co4 O6 2.053(7) 2_755 ?
Co4 S4 2.522(3) . ?
Co4 Cl1 2.684(3) . ?
S1 C32 1.787(10) . ?
S1 C6 1.810(12) . ?
S2 C2 1.793(12) . ?
S2 C16 1.804(10) . ?
S3 C26 1.752(11) . ?
S3 C12 1.785(12) . ?
S4 C22 1.781(9) . ?
S4 C36 1.801(10) . ?
O1 C1 1.334(12) . ?
O2 C11 1.319(12) . ?
O3 C21 1.305(12) . ?
O4 C31 1.309(12) . ?
O5 C62 1.258(13) . ?
O5 Co1 2.002(7) 2_755 ?
O6 C62 1.251(12) . ?
O6 Co4 2.053(7) 2_755 ?
O7 C43 1.226(17) . ?
O8 C43 1.261(16) . ?
O9 C51 1.565(9) . ?
O10 C52 1.260(13) . ?
O11 C52 1.261(12) . ?
N1 C42 1.37(3) . ?
N1 C41 1.37(2) . ?
C1 C2 1.390(16) . ?
C1 C6 1.413(16) . ?
C2 C3 1.387(14) . ?
C3 C4 1.40(2) . ?
C4 C5 1.396(19) . ?
C4 C7 1.577(18) . ?
C5 C6 1.367(15) . ?
C7 C9 1.39(5) . ?
C7 C9B 1.45(3) . ?
C7 C10 1.50(4) . ?
C7 C10B 1.52(5) . ?
C7 C8B 1.55(3) . ?
C7 C8 1.68(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.387(14) . ?
C11 C12 1.413(16) . ?
C12 C13 1.410(15) . ?
C13 C14 1.383(17) . ?
C14 C15 1.383(16) . ?
C14 C17 1.550(17) . ?
C15 C16 1.374(14) . ?
C17 C19 1.45(3) . ?
C17 C18 1.49(3) . ?
C17 C20 1.52(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.394(15) . ?
C21 C26 1.441(15) . ?
C22 C23 1.388(14) . ?
C23 C24 1.428(17) . ?
C24 C25 1.378(18) . ?
C24 C27 1.499(18) . ?
C25 C26 1.408(14) . ?
C27 C30 1.494(10) . ?
C27 C29 1.495(9) . ?
C27 C28 1.60(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.392(15) . ?
C31 C32 1.425(14) . ?
C32 C33 1.389(15) . ?
C33 C34 1.415(17) . ?
C34 C35 1.381(16) . ?
C34 C37 1.553(16) . ?
C35 C36 1.378(15) . ?
C37 C40 1.408(9) . ?
C37 C39 1.49(2) . ?
C37 C38 1.549(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.527(16) . ?
C44 C47 1.47(5) . ?
C44 C46 1.58(5) . ?
C44 C48 1.63(3) . ?
C44 C48 1.69(3) 2_755 ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 C47 1.32(4) . ?
C48 C50 1.42(5) . ?
C48 C48 1.61(5) 2_755 ?
C48 C49 1.64(3) . ?
C48 C44 1.69(3) 2_755 ?
C49 C48 1.64(3) 2_755 ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.542(14) . ?
C53 C54 1.49(2) . ?
C53 C55 1.522(19) . ?
C53 H53 1.0000 . ?
C54 C58 1.55(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C57 1.52(2) . ?
C55 C56 1.549(19) . ?
C55 C59 1.674(18) . ?
C55 C60A 1.86(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C60A 1.94(5) . ?
C62 C59 1.543(14) . ?
C59 C60A 1.46(4) . ?
C59 C60B 1.49(2) . ?
C59 C58 1.561(19) . ?
C60B H60A 0.9800 . ?
C60B H60B 0.9800 . ?
C60B H60C 0.9800 . ?
C58 H62A 0.9900 . ?
C58 H62B 0.9900 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O5 91.0(3) . 2_755 ?
O4 Co1 O1 93.2(3) . . ?
O5 Co1 O1 172.2(3) 2_755 . ?
O4 Co1 N1 176.9(5) . . ?
O5 Co1 N1 85.9(4) 2_755 . ?
O1 Co1 N1 89.9(5) . . ?
O4 Co1 S1 80.8(2) . . ?
O5 Co1 S1 105.5(2) 2_755 . ?
O1 Co1 S1 81.6(2) . . ?
N1 Co1 S1 99.8(5) . . ?
O4 Co1 Cl1 82.4(2) . . ?
O5 Co1 Cl1 94.8(2) 2_755 . ?
O1 Co1 Cl1 79.4(2) . . ?
N1 Co1 Cl1 98.0(6) . . ?
S1 Co1 Cl1 153.79(9) . . ?
O1 Co2 O2 106.6(3) . . ?
O1 Co2 O7 99.8(4) . . ?
O2 Co2 O7 153.6(4) . . ?
O1 Co2 O8 159.9(3) . . ?
O2 Co2 O8 93.3(3) . . ?
O7 Co2 O8 60.3(4) . . ?
O1 Co2 S2 82.8(2) . . ?
O2 Co2 S2 83.0(2) . . ?
O7 Co2 S2 101.1(2) . . ?
O8 Co2 S2 103.1(2) . . ?
O1 Co2 C43 129.3(4) . . ?
O2 Co2 C43 123.9(4) . . ?
O7 Co2 C43 29.7(4) . . ?
O8 Co2 C43 30.7(4) . . ?
S2 Co2 C43 105.8(3) . . ?
O1 Co2 Cl1 84.4(2) . . ?
O2 Co2 Cl1 85.3(2) . . ?
O7 Co2 Cl1 96.9(3) . . ?
O8 Co2 Cl1 94.4(3) . . ?
S2 Co2 Cl1 159.43(10) . . ?
C43 Co2 Cl1 94.7(3) . . ?
O3 Co3 O10 91.4(3) . . ?
O3 Co3 O2 94.5(3) . . ?
O10 Co3 O2 172.5(3) . . ?
O3 Co3 O9 175.3(4) . . ?
O10 Co3 O9 89.1(4) . . ?
O2 Co3 O9 84.6(4) . . ?
O3 Co3 S3 80.2(2) . . ?
O10 Co3 S3 105.4(2) . . ?
O2 Co3 S3 80.2(2) . . ?
O9 Co3 S3 104.2(3) . . ?
O3 Co3 Cl1 83.5(2) . . ?
O10 Co3 Cl1 95.1(2) . . ?
O2 Co3 Cl1 81.1(2) . . ?
O9 Co3 Cl1 91.8(3) . . ?
S3 Co3 Cl1 153.97(10) . . ?
O4 Co4 O11 176.6(3) . . ?
O4 Co4 O3 88.2(3) . . ?
O11 Co4 O3 90.1(3) . . ?
O4 Co4 O6 89.9(3) . 2_755 ?
O11 Co4 O6 91.6(3) . 2_755 ?
O3 Co4 O6 174.7(3) . 2_755 ?
O4 Co4 S4 81.6(2) . . ?
O11 Co4 S4 101.1(2) . . ?
O3 Co4 S4 81.0(2) . . ?
O6 Co4 S4 103.6(2) 2_755 . ?
O4 Co4 Cl1 83.2(2) . . ?
O11 Co4 Cl1 93.6(2) . . ?
O3 Co4 Cl1 82.1(2) . . ?
O6 Co4 Cl1 92.7(2) 2_755 . ?
S4 Co4 Cl1 157.59(10) . . ?
Co2 Cl1 Co3 79.35(8) . . ?
Co2 Cl1 Co4 121.74(9) . . ?
Co3 Cl1 Co4 74.54(8) . . ?
Co2 Cl1 Co1 79.07(8) . . ?
Co3 Cl1 Co1 123.60(9) . . ?
Co4 Cl1 Co1 74.08(8) . . ?
C32 S1 C6 105.1(5) . . ?
C32 S1 Co1 94.4(3) . . ?
C6 S1 Co1 94.8(4) . . ?
C2 S2 C16 100.1(5) . . ?
C2 S2 Co2 95.2(4) . . ?
C16 S2 Co2 94.4(3) . . ?
C26 S3 C12 102.4(5) . . ?
C26 S3 Co3 93.6(3) . . ?
C12 S3 Co3 95.0(4) . . ?
C22 S4 C36 103.5(5) . . ?
C22 S4 Co4 95.0(3) . . ?
C36 S4 Co4 94.1(3) . . ?
C1 O1 Co2 122.0(7) . . ?
C1 O1 Co1 124.0(7) . . ?
Co2 O1 Co1 113.9(3) . . ?
C11 O2 Co2 121.0(7) . . ?
C11 O2 Co3 124.8(7) . . ?
Co2 O2 Co3 112.3(3) . . ?
C21 O3 Co3 124.5(7) . . ?
C21 O3 Co4 120.5(7) . . ?
Co3 O3 Co4 107.4(3) . . ?
C31 O4 Co1 124.0(6) . . ?
C31 O4 Co4 122.7(6) . . ?
Co1 O4 Co4 108.6(3) . . ?
C62 O5 Co1 130.5(6) . 2_755 ?
C62 O6 Co4 131.4(7) . 2_755 ?
C43 O7 Co2 90.9(7) . . ?
C43 O8 Co2 89.0(8) . . ?
C51 O9 Co3 111.3(9) . . ?
C52 O10 Co3 131.3(7) . . ?
C52 O11 Co4 133.2(7) . . ?
C42 N1 C41 112.0(15) . . ?
C42 N1 Co1 124.2(14) . . ?
C41 N1 Co1 121.5(10) . . ?
O1 C1 C2 122.5(10) . . ?
O1 C1 C6 121.7(10) . . ?
C2 C1 C6 115.8(9) . . ?
C3 C2 C1 123.7(11) . . ?
C3 C2 S2 118.8(10) . . ?
C1 C2 S2 117.5(8) . . ?
C2 C3 C4 118.4(12) . . ?
C5 C4 C3 119.5(11) . . ?
C5 C4 C7 122.0(13) . . ?
C3 C4 C7 118.5(13) . . ?
C6 C5 C4 120.4(11) . . ?
C5 C6 C1 122.2(11) . . ?
C5 C6 S1 120.0(10) . . ?
C1 C6 S1 117.8(8) . . ?
C9 C7 C9B 42(2) . . ?
C9 C7 C10 118(3) . . ?
C9B C7 C10 138.4(18) . . ?
C9 C7 C10B 74(3) . . ?
C9B C7 C10B 112(2) . . ?
C10 C7 C10B 49(2) . . ?
C9 C7 C8B 139(3) . . ?
C9B C7 C8B 113.4(18) . . ?
C10 C7 C8B 52(2) . . ?
C10B C7 C8B 100(2) . . ?
C9 C7 C4 114(3) . . ?
C9B C7 C4 114.4(13) . . ?
C10 C7 C4 107.2(17) . . ?
C10B C7 C4 110(2) . . ?
C8B C7 C4 106.3(14) . . ?
C9 C7 C8 103(3) . . ?
C9B C7 C8 65(2) . . ?
C10 C7 C8 99(3) . . ?
C10B C7 C8 132(3) . . ?
C8B C7 C8 51(2) . . ?
C4 C7 C8 114(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C16 123.2(10) . . ?
O2 C11 C12 120.7(9) . . ?
C16 C11 C12 116.0(9) . . ?
C13 C12 C11 120.5(10) . . ?
C13 C12 S3 121.1(9) . . ?
C11 C12 S3 118.4(8) . . ?
C14 C13 C12 121.1(10) . . ?
C13 C14 C15 118.3(10) . . ?
C13 C14 C17 122.3(11) . . ?
C15 C14 C17 119.3(11) . . ?
C16 C15 C14 120.6(10) . . ?
C15 C16 C11 123.4(10) . . ?
C15 C16 S2 119.3(8) . . ?
C11 C16 S2 117.2(8) . . ?
C19 C17 C18 115.7(18) . . ?
C19 C17 C20 109(2) . . ?
C18 C17 C20 100(2) . . ?
C19 C17 C14 112.8(14) . . ?
C18 C17 C14 109.4(17) . . ?
C20 C17 C14 109.1(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 124.3(10) . . ?
O3 C21 C26 118.7(10) . . ?
C22 C21 C26 117.0(9) . . ?
C23 C22 C21 122.4(10) . . ?
C23 C22 S4 120.1(8) . . ?
C21 C22 S4 117.4(7) . . ?
C22 C23 C24 119.9(11) . . ?
C25 C24 C23 119.2(11) . . ?
C25 C24 C27 122.5(11) . . ?
C23 C24 C27 118.2(12) . . ?
C24 C25 C26 120.8(11) . . ?
C25 C26 C21 120.6(10) . . ?
C25 C26 S3 120.3(8) . . ?
C21 C26 S3 119.1(7) . . ?
C30 C27 C29 108.6(9) . . ?
C30 C27 C24 114.4(14) . . ?
C29 C27 C24 115.3(14) . . ?
C30 C27 C28 101.6(13) . . ?
C29 C27 C28 101.8(13) . . ?
C24 C27 C28 113.6(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C36 122.8(9) . . ?
O4 C31 C32 121.1(9) . . ?
C36 C31 C32 116.1(9) . . ?
C33 C32 C31 122.1(10) . . ?
C33 C32 S1 120.2(8) . . ?
C31 C32 S1 117.7(8) . . ?
C32 C33 C34 119.3(10) . . ?
C35 C34 C33 118.8(10) . . ?
C35 C34 C37 119.1(11) . . ?
C33 C34 C37 122.0(11) . . ?
C36 C35 C34 121.2(11) . . ?
C35 C36 C31 122.4(10) . . ?
C35 C36 S4 119.6(8) . . ?
C31 C36 S4 117.9(8) . . ?
C40 C37 C39 113.0(13) . . ?
C40 C37 C38 105.2(19) . . ?
C39 C37 C38 103.8(11) . . ?
C40 C37 C34 114.4(12) . . ?
C39 C37 C34 113.6(16) . . ?
C38 C37 C34 105.5(15) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C43 O8 119.5(11) . . ?
O7 C43 C44 121.9(13) . . ?
O8 C43 C44 118.6(14) . . ?
O7 C43 Co2 59.4(6) . . ?
O8 C43 Co2 60.4(6) . . ?
C44 C43 Co2 175.6(9) . . ?
C47 C44 C43 117(2) . . ?
C47 C44 C46 120(3) . . ?
C43 C44 C46 112(2) . . ?
C47 C44 C48 50.1(15) . . ?
C43 C44 C48 109.3(14) . . ?
C46 C44 C48 135(2) . . ?
C47 C44 C48 103.0(16) . 2_755 ?
C43 C44 C48 109.6(13) . 2_755 ?
C46 C44 C48 91(2) . 2_755 ?
C48 C44 C48 58.2(15) . 2_755 ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C48 C50 63(3) . . ?
C47 C48 C48 115(3) . 2_755 ?
C50 C48 C48 178(3) . 2_755 ?
C47 C48 C44 59(2) . . ?
C50 C48 C44 116(3) . . ?
C48 C48 C44 62.8(15) 2_755 . ?
C47 C48 C49 154(2) . . ?
C50 C48 C49 121(3) . . ?
C48 C48 C49 60.6(9) 2_755 . ?
C44 C48 C49 101.5(14) . . ?
C47 C48 C44 99(2) . 2_755 ?
C50 C48 C44 120(3) . 2_755 ?
C48 C48 C44 59.0(14) 2_755 2_755 ?
C44 C48 C44 94.2(14) . 2_755 ?
C49 C48 C44 98.9(14) . 2_755 ?
C48 C49 C48 58.8(18) . 2_755 ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 H51A 109.5 . . ?
O9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 O11 124.1(9) . . ?
O10 C52 C53 117.6(9) . . ?
O11 C52 C53 118.2(9) . . ?
C54 C53 C55 113.3(11) . . ?
C54 C53 C52 113.9(10) . . ?
C55 C53 C52 107.6(9) . . ?
C54 C53 H53 107.2 . . ?
C55 C53 H53 107.2 . . ?
C52 C53 H53 107.2 . . ?
C53 C54 C58 102.7(13) . . ?
C53 C54 H54A 111.2 . . ?
C58 C54 H54A 111.2 . . ?
C53 C54 H54B 111.2 . . ?
C58 C54 H54B 111.2 . . ?
H54A C54 H54B 109.1 . . ?
C57 C55 C53 111.5(12) . . ?
C57 C55 C56 113.5(14) . . ?
C53 C55 C56 112.0(10) . . ?
C57 C55 C59 112.9(12) . . ?
C53 C55 C59 100.7(10) . . ?
C56 C55 C59 105.3(10) . . ?
C57 C55 C60A 69.2(15) . . ?
C53 C55 C60A 98.1(14) . . ?
C56 C55 C60A 144.4(14) . . ?
C59 C55 C60A 48.6(12) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 C60A 63.8(14) . . ?
O6 C62 O5 125.8(9) . . ?
O6 C62 C59 117.1(9) . . ?
O5 C62 C59 117.1(8) . . ?
C60A C59 C60B 40.5(17) . . ?
C60A C59 C62 115.6(14) . . ?
C60B C59 C62 111.0(11) . . ?
C60A C59 C58 129.0(16) . . ?
C60B C59 C58 111.6(14) . . ?
C62 C59 C58 114.7(9) . . ?
C60A C59 C55 72.4(16) . . ?
C60B C59 C55 111.2(12) . . ?
C62 C59 C55 110.1(9) . . ?
C58 C59 C55 97.6(10) . . ?
C59 C60A C55 59.0(14) . . ?
C59 C60A C57 102(2) . . ?
C55 C60A C57 46.9(11) . . ?
C59 C60B H60A 109.5 . . ?
C59 C60B H60B 109.5 . . ?
H60A C60B H60B 109.5 . . ?
C59 C60B H60C 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?
C54 C58 C59 108.3(13) . . ?
C54 C58 H62A 110.0 . . ?
C59 C58 H62A 110.0 . . ?
C54 C58 H62B 110.0 . . ?
C59 C58 H62B 110.0 . . ?
H62A C58 H62B 108.4 . . ?
C7 C9B H9B1 109.5 . . ?
C7 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C48 C47 C44 71(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        69.97
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c:3
_database_code_depnum_ccdc_archive 'CCDC 1024689'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62.60 H69.9 Cl Co4 N1.30 O12 S4'
_chemical_formula_weight         1404.89

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmca

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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   15.1811(6)
_cell_length_b                   20.4878(9)
_cell_length_c                   39.3306(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12232.9(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5702
_exptl_absorpt_coefficient_mu    10.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3007
_exptl_absorpt_correction_T_max  0.3643
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         15591
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14874
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         69.99
_reflns_number_total             6003
_reflns_number_gt                4587
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
Owing to disorder in the phenyl groups and camphorate ligands, a number of restraints were
applied and listed as follows:
DANG 2.4 0.01 C26 C30
DFIX 1.4 0.01 C27 C28
DFIX 1.4 0.01 C15 C16A C16A C17A C17A C18A C18A C19A C19A C20A C20A C15 
DANG 2.4 0.01 C15 C17A C16A C18A C17A C19A C18A C20A C19A C15 C20A C16A
DFIX 1.4 0.01 C15 C16B C16B C17B C17B C18A C18A C19B C19B C20B C20B C15 
DANG 2.4 0.01 C15 C17B C16B C18A C17B C19B C18A C20B C19B C15 C20B C16B
ISOR 0.005 C17A C17B C19A C19B C16B C36 
DELU C16A C17A
DELU C15 C16A
DELU C19B C20B
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1105P)²+120.3567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6003
_refine_ls_number_parameters     528
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2581
_refine_ls_wR_factor_gt          0.2359
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_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
Co2 Co 0.10606(8) 0.40308(7) 0.15856(3) 0.0549(4) Uani 1 1 d . . .
Co1 Co 0.10678(8) 0.54334(6) 0.20159(3) 0.0524(3) Uani 1 1 d . . .
S2 S 0.17970(12) 0.40445(11) 0.10297(4) 0.0588(5) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.44001(14) 0.20705(6) 0.0554(6) Uani 1 2 d S . .
S1 S 0.17993(12) 0.63589(10) 0.17279(5) 0.0579(5) Uani 1 1 d . . .
O2 O 0.1459(3) 0.4947(3) 0.16073(10) 0.0500(11) Uani 1 1 d . . .
O1 O 0.0000 0.5803(3) 0.17825(16) 0.0480(15) Uani 1 2 d S . .
O3 O 0.0000 0.4258(4) 0.13039(15) 0.0510(16) Uani 1 2 d S . .
C1 C 0.0000 0.6419(5) 0.1694(2) 0.050(2) Uani 1 2 d S . .
O6 O 0.2054(3) 0.4994(3) 0.22768(11) 0.0558(12) Uani 1 1 d . . .
O4 O 0.0737(3) 0.5843(3) 0.24536(12) 0.0587(13) Uani 1 1 d . . .
C9 C 0.1817(4) 0.5251(4) 0.13417(16) 0.0507(17) Uani 1 1 d . . .
O5 O 0.0742(3) 0.8095(3) 0.34064(13) 0.0617(13) Uani 1 1 d . . .
C21 C 0.0000 0.4089(5) 0.0980(2) 0.051(2) Uani 1 2 d S . .
C39 C 0.0000 0.7824(6) 0.3392(2) 0.054(3) Uani 1 2 d S . .
C23 C 0.0786(5) 0.3899(4) 0.04500(18) 0.0585(19) Uani 1 1 d . . .
H23 H 0.1329 0.3845 0.0334 0.070 Uiso 1 1 calc R . .
O7 O 0.2121(5) 0.3787(4) 0.18773(16) 0.0815(19) Uani 1 1 d . . .
C32 C 0.0000 0.6175(6) 0.2957(3) 0.060(3) Uani 1 2 d S . .
H32 H 0.0000 0.6660 0.2929 0.072 Uiso 1 2 calc SR . .
C24 C 0.0000 0.3863(5) 0.0270(2) 0.053(2) Uani 1 2 d S . .
C44 C 0.2500 0.5279(6) 0.2500 0.055(2) Uani 1 2 d S . .
H44 H 0.2500 0.5743 0.2500 0.066 Uiso 1 2 calc SR . .
C2 C 0.0791(5) 0.6763(4) 0.16343(18) 0.0552(17) Uani 1 1 d . . .
C31 C 0.0000 0.5928(5) 0.2590(3) 0.052(2) Uani 1 2 d S . .
C22 C 0.0787(5) 0.4013(4) 0.07966(17) 0.0554(18) Uani 1 1 d . . .
C25 C 0.0000 0.3797(6) -0.0106(2) 0.059(3) Uani 1 2 d S . .
C14 C 0.2009(5) 0.4902(4) 0.10426(16) 0.0562(18) Uani 1 1 d . . .
C13 C 0.2387(5) 0.5217(5) 0.07643(18) 0.069(2) Uani 1 1 d . . .
H13 H 0.2520 0.4969 0.0567 0.083 Uiso 1 1 calc R . .
C10 C 0.2018(5) 0.5919(4) 0.13442(17) 0.0542(17) Uani 1 1 d . . .
C35 C 0.0000 0.7083(6) 0.3348(3) 0.060(3) Uani 1 2 d S . .
H35 H 0.0000 0.7048 0.3094 0.072 Uiso 1 2 calc SR . .
C12 C 0.2573(6) 0.5869(5) 0.0765(2) 0.073(2) Uani 1 1 d . . .
C11 C 0.2392(5) 0.6219(5) 0.1066(2) 0.068(2) Uani 1 1 d . . .
H11 H 0.2530 0.6671 0.1076 0.082 Uiso 1 1 calc R . .
C4 C 0.0000 0.7729(6) 0.1441(3) 0.062(3) Uani 1 2 d S . .
C5 C 0.0000 0.8405(6) 0.1289(4) 0.072(3) Uani 1 2 d S . .
C3 C 0.0772(6) 0.7405(4) 0.15115(19) 0.062(2) Uani 1 1 d . . .
H3 H 0.1315 0.7625 0.1475 0.074 Uiso 1 1 calc R . .
C15 C 0.2976(7) 0.6198(6) 0.0462(2) 0.099(4) Uani 1 1 d DU . .
C28 C 0.0000 0.3611(9) -0.0805(3) 0.120(7) Uani 1 2 d SD . .
N1 N 0.3468(9) 0.3865(8) 0.2034(3) 0.091(4) Uani 0.65 1 d P . .
C27 C 0.0000 0.4211(8) -0.0651(4) 0.145(9) Uani 1 2 d SD . .
H27 H 0.0000 0.4598 -0.0806 0.174 Uiso 1 2 calc SR . .
C19A C 0.3422(18) 0.6180(11) -0.0118(4) 0.106(11) Uani 0.45 1 d PDU . .
C36 C 0.0324(9) 0.6935(8) 0.2955(4) 0.057(4) Uani 0.50 1 d PU . .
C33 C 0.0792(10) 0.6057(10) 0.3155(3) 0.076(6) Uani 0.50 1 d P . .
H33A H 0.1322 0.6052 0.3008 0.091 Uiso 1 1 calc R . .
H33B H 0.0753 0.5638 0.3280 0.091 Uiso 1 1 calc R . .
C26 C 0.0314(11) 0.4322(9) -0.0310(4) 0.079(6) Uani 0.50 1 d PD . .
H26 H 0.0665 0.4678 -0.0235 0.095 Uiso 0.50 1 calc PR . .
C38 C 0.0279(10) 0.7297(8) 0.2713(3) 0.062(5) Uani 0.50 1 d P . .
C20A C 0.2791(12) 0.6014(9) 0.0135(3) 0.087(7) Uani 0.45 1 d PD . .
H20A H 0.2417 0.5658 0.0080 0.104 Uiso 0.45 1 calc PR . .
C40 C 0.2788(12) 0.3988(10) 0.1853(4) 0.088(5) Uani 0.65 1 d P . .
H40 H 0.2871 0.4294 0.1674 0.106 Uiso 0.65 1 calc PR . .
C8 C 0.0000 0.9680(9) 0.1021(5) 0.100(5) Uani 1 2 d S . .
C7B C 0.068(2) 0.9236(14) 0.0969(7) 0.102(8) Uani 0.50 1 d P . .
H7B H 0.1167 0.9365 0.0832 0.122 Uiso 0.50 1 calc PR . .
C6B C 0.0680(13) 0.8626(10) 0.1105(6) 0.076(5) Uani 0.50 1 d P . .
H6B H 0.1174 0.8350 0.1069 0.091 Uiso 0.50 1 calc PR . .
C30 C 0.0593(13) 0.3200(8) -0.0244(4) 0.081(5) Uani 0.50 1 d PD . .
H30 H 0.0874 0.2884 -0.0104 0.097 Uiso 0.50 1 calc PR . .
C6A C 0.0712(14) 0.8848(11) 0.1359(8) 0.091(7) Uani 0.50 1 d P . .
H6A H 0.1185 0.8730 0.1504 0.110 Uiso 0.50 1 calc PR . .
C20B C 0.2515(10) 0.6697(8) 0.0291(4) 0.110(8) Uani 0.55 1 d PDU . .
H20B H 0.1972 0.6860 0.0377 0.132 Uiso 0.55 1 calc PR . .
C29 C 0.0631(13) 0.3216(10) -0.0600(4) 0.080(5) Uani 0.50 1 d P . .
H29 H 0.1072 0.2969 -0.0714 0.095 Uiso 0.50 1 calc PR . .
C19B C 0.2885(12) 0.6945(9) -0.0010(4) 0.106(6) Uani 0.55 1 d PDU . .
C18A C 0.3795(11) 0.6798(8) -0.0070(4) 0.136(12) Uani 0.50 1 d PD . .
C17A C 0.4051(13) 0.6974(10) 0.0261(4) 0.098(7) Uani 0.45 1 d PDU . .
H17A H 0.4521 0.7272 0.0299 0.118 Uiso 0.45 1 calc PR . .
C34 C 0.0810(9) 0.6713(8) 0.3432(5) 0.063(4) Uani 0.50 1 d P . .
H34A H 0.0799 0.6563 0.3671 0.075 Uiso 1 1 calc R . .
H34B H 0.1342 0.6983 0.3396 0.075 Uiso 1 1 calc R . .
C37 C 0.1247(12) 0.7066(10) 0.2878(6) 0.080(5) Uani 0.50 1 d P . .
C42 C 0.3446(16) 0.3323(10) 0.2256(5) 0.118(7) Uani 0.65 1 d P . .
H42A H 0.3508 0.3474 0.2491 0.178 Uiso 0.65 1 calc PR . .
H42B H 0.3930 0.3026 0.2201 0.178 Uiso 0.65 1 calc PR . .
H42C H 0.2883 0.3094 0.2230 0.178 Uiso 0.65 1 calc PR . .
C41 C 0.4295(12) 0.4305(12) 0.2041(5) 0.118(7) Uani 0.65 1 d P . .
H41A H 0.4151 0.4732 0.1944 0.176 Uiso 0.65 1 calc PR . .
H41B H 0.4765 0.4101 0.1907 0.176 Uiso 0.65 1 calc PR . .
H41C H 0.4493 0.4360 0.2277 0.176 Uiso 0.65 1 calc PR . .
C16A C 0.3589(15) 0.6696(11) 0.0531(3) 0.103(7) Uani 0.45 1 d PDU . .
H16A H 0.3686 0.6840 0.0758 0.124 Uiso 0.45 1 calc PR . .
C43 C 0.236(2) 0.3297(16) 0.2052(9) 0.102(10) Uani 0.35 1 d P . .
H43A H 0.2980 0.3197 0.2003 0.154 Uiso 0.35 1 calc PR . .
H43B H 0.1995 0.2919 0.1994 0.154 Uiso 0.35 1 calc PR . .
H43C H 0.2295 0.3396 0.2295 0.154 Uiso 0.35 1 calc PR . .
C17B C 0.400(2) 0.6131(12) -0.0006(8) 0.26(3) Uani 0.55 1 d PDU . .
C7A C 0.0678(18) 0.9453(13) 0.1204(8) 0.106(9) Uani 0.50 1 d P . .
H7A H 0.1175 0.9730 0.1230 0.127 Uiso 0.50 1 calc PR . .
C16B C 0.3518(13) 0.5811(7) 0.0248(5) 0.109(7) Uani 0.55 1 d PDU . .
H16B H 0.3553 0.5351 0.0276 0.131 Uiso 0.55 1 calc PR . .
C18B C 0.3327(19) 0.6516(15) -0.0183(6) 0.099(8) Uani 0.50 1 d P . .


_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
Co2 O2 1.974(5) . ?
Co2 O5 1.978(6) 10_556 ?
Co2 O3 2.009(4) . ?
Co2 O7 2.038(6) . ?
Co2 S2 2.456(2) . ?
Co2 Cl1 2.608(2) . ?
Co1 O4 1.980(5) . ?
Co1 O2 1.982(5) . ?
Co1 O1 2.011(4) . ?
Co1 O6 2.026(5) . ?
Co1 S1 2.472(2) . ?
Co1 Cl1 2.675(3) . ?
S2 C14 1.786(9) . ?
S2 C22 1.788(7) . ?
Cl1 Co2 2.608(2) 11 ?
Cl1 Co1 2.675(3) 11 ?
S1 C2 1.778(8) . ?
S1 C10 1.789(8) . ?
O2 C9 1.332(8) . ?
O1 C1 1.308(12) . ?
O1 Co1 2.011(4) 11 ?
O3 C21 1.321(11) . ?
O3 Co2 2.009(4) 11 ?
C1 C2 1.412(9) 11 ?
C1 C2 1.412(9) . ?
O6 C44 1.253(7) . ?
O4 C31 1.254(7) . ?
C9 C10 1.403(11) . ?
C9 C14 1.408(10) . ?
O5 C39 1.257(8) . ?
O5 Co2 1.978(6) 10_566 ?
C21 C22 1.403(9) 11 ?
C21 C22 1.403(9) . ?
C39 O5 1.257(8) 11 ?
C39 C35 1.529(16) . ?
C23 C22 1.384(10) . ?
C23 C24 1.388(9) . ?
C23 H23 0.9500 . ?
O7 C40 1.099(19) . ?
O7 C43 1.27(3) . ?
C32 C33 1.453(14) . ?
C32 C33 1.453(14) 11 ?
C32 C31 1.527(14) . ?
C32 H32 1.0000 . ?
C24 C23 1.388(9) 11 ?
C24 C25 1.487(13) . ?
C44 O6 1.253(7) 8_545 ?
C44 H44 0.9500 . ?
C2 C3 1.402(11) . ?
C31 O4 1.254(7) 11 ?
C25 C26 1.424(19) . ?
C25 C26 1.424(19) 11 ?
C25 C30 1.611(18) 11 ?
C25 C30 1.611(18) . ?
C14 C13 1.395(10) . ?
C13 C12 1.365(13) . ?
C13 H13 0.9500 . ?
C10 C11 1.378(10) . ?
C35 C34 1.483(15) . ?
C35 C34 1.483(15) 11 ?
C35 H35 1.0000 . ?
C12 C11 1.411(13) . ?
C12 C15 1.497(10) . ?
C11 H11 0.9500 . ?
C4 C3 1.375(10) . ?
C4 C3 1.375(10) 11 ?
C4 C5 1.508(16) . ?
C5 C6B 1.34(2) 11 ?
C5 C6B 1.34(2) . ?
C5 C6A 1.44(3) . ?
C5 C6A 1.44(3) 11 ?
C3 H3 0.9500 . ?
C15 C20A 1.371(8) . ?
C15 C16A 1.407(8) . ?
C15 C20B 1.410(9) . ?
C15 C16B 1.420(9) . ?
C28 C27 1.371(10) . ?
C28 C29 1.49(2) 11 ?
C28 C29 1.49(2) . ?
N1 C40 1.280(19) . ?
N1 C42 1.41(2) . ?
N1 C41 1.54(2) . ?
C27 C26 1.44(2) . ?
C27 C26 1.44(2) 11 ?
C27 H27 1.0000 . ?
C19A C18B 0.75(4) . ?
C19A C17B 0.99(4) . ?
C19A C18A 1.402(9) . ?
C36 C36 0.98(3) 11 ?
C36 C38 1.21(2) . ?
C36 C37 1.46(2) . ?
C36 C38 1.51(2) 11 ?
C33 C34 1.73(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C26 H26 0.9500 . ?
C38 C38 0.85(3) 11 ?
C38 C36 1.51(2) 11 ?
C38 C37 1.68(3) . ?
C20A C18B 1.81(4) . ?
C20A H20A 0.9500 . ?
C40 H40 0.9500 . ?
C8 C7A 1.34(3) . ?
C8 C7A 1.34(3) 11 ?
C8 C7B 1.39(3) 11 ?
C8 C7B 1.39(3) . ?
C7B C6B 1.36(3) . ?
C7B H7B 0.9500 . ?
C6B H6B 0.9500 . ?
C30 C29 1.40(2) . ?
C30 H30 0.9500 . ?
C6A C7A 1.38(3) . ?
C6A H6A 0.9500 . ?
C20B C19B 1.406(9) . ?
C20B H20B 0.9500 . ?
C29 H29 0.9500 . ?
C19B C18B 1.30(3) . ?
C19B C18A 1.434(9) . ?
C18A C18B 1.02(3) . ?
C18A C17A 1.404(9) . ?
C18A C17B 1.423(9) . ?
C17A C16A 1.397(9) . ?
C17A C17B 2.02(3) . ?
C17A H17A 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C16A H16A 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C17B C16B 1.403(9) . ?
C17B C18B 1.47(4) . ?
C7A H7A 0.9500 . ?
C16B H16B 0.9500 . ?

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
O2 Co2 O5 174.9(2) . 10_556 ?
O2 Co2 O3 92.8(2) . . ?
O5 Co2 O3 92.2(3) 10_556 . ?
O2 Co2 O7 88.1(3) . . ?
O5 Co2 O7 86.9(3) 10_556 . ?
O3 Co2 O7 178.8(3) . . ?
O2 Co2 S2 83.57(14) . . ?
O5 Co2 S2 97.84(17) 10_556 . ?
O3 Co2 S2 82.60(15) . . ?
O7 Co2 S2 98.3(2) . . ?
O2 Co2 Cl1 83.22(15) . . ?
O5 Co2 Cl1 96.83(17) 10_556 . ?
O3 Co2 Cl1 80.86(16) . . ?
O7 Co2 Cl1 98.4(2) . . ?
S2 Co2 Cl1 158.24(9) . . ?
O4 Co1 O2 173.8(2) . . ?
O4 Co1 O1 91.9(2) . . ?
O2 Co1 O1 93.5(2) . . ?
O4 Co1 O6 86.3(2) . . ?
O2 Co1 O6 88.01(19) . . ?
O1 Co1 O6 173.8(2) . . ?
O4 Co1 S1 100.79(17) . . ?
O2 Co1 S1 83.08(15) . . ?
O1 Co1 S1 82.18(17) . . ?
O6 Co1 S1 103.94(16) . . ?
O4 Co1 Cl1 96.44(17) . . ?
O2 Co1 Cl1 81.31(16) . . ?
O1 Co1 Cl1 81.16(18) . . ?
O6 Co1 Cl1 93.19(16) . . ?
S1 Co1 Cl1 156.34(8) . . ?
C14 S2 C22 101.8(4) . . ?
C14 S2 Co2 93.9(2) . . ?
C22 S2 Co2 93.8(2) . . ?
Co2 Cl1 Co2 76.25(8) 11 . ?
Co2 Cl1 Co1 123.04(10) 11 . ?
Co2 Cl1 Co1 78.28(5) . . ?
Co2 Cl1 Co1 78.28(5) 11 11 ?
Co2 Cl1 Co1 123.04(10) . 11 ?
Co1 Cl1 Co1 74.61(9) . 11 ?
C2 S1 C10 102.7(3) . . ?
C2 S1 Co1 93.7(3) . . ?
C10 S1 Co1 94.8(3) . . ?
C9 O2 Co2 122.4(5) . . ?
C9 O2 Co1 121.5(5) . . ?
Co2 O2 Co1 114.9(2) . . ?
C1 O1 Co1 119.0(3) . . ?
C1 O1 Co1 119.0(3) . 11 ?
Co1 O1 Co1 107.4(3) . 11 ?
C21 O3 Co2 118.1(3) . . ?
C21 O3 Co2 118.1(3) . 11 ?
Co2 O3 Co2 106.5(3) . 11 ?
O1 C1 C2 121.7(5) . 11 ?
O1 C1 C2 121.7(5) . . ?
C2 C1 C2 116.5(10) 11 . ?
C44 O6 Co1 123.1(6) . . ?
C31 O4 Co1 131.2(6) . . ?
O2 C9 C10 122.7(7) . . ?
O2 C9 C14 120.1(7) . . ?
C10 C9 C14 117.2(6) . . ?
C39 O5 Co2 130.3(6) . 10_566 ?
O3 C21 C22 121.6(4) . 11 ?
O3 C21 C22 121.6(4) . . ?
C22 C21 C22 116.7(9) 11 . ?
O5 C39 O5 127.4(11) 11 . ?
O5 C39 C35 116.3(6) 11 . ?
O5 C39 C35 116.3(6) . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C40 O7 C43 94.5(19) . . ?
C40 O7 Co2 126.0(10) . . ?
C43 O7 Co2 136.5(17) . . ?
C33 C32 C33 111.6(14) . 11 ?
C33 C32 C31 116.8(7) . . ?
C33 C32 C31 116.8(7) 11 . ?
C33 C32 H32 103.0 . . ?
C33 C32 H32 103.0 11 . ?
C31 C32 H32 103.0 . . ?
C23 C24 C23 118.4(9) . 11 ?
C23 C24 C25 120.8(4) . . ?
C23 C24 C25 120.8(4) 11 . ?
O6 C44 O6 124.4(11) . 8_545 ?
O6 C44 H44 117.8 . . ?
O6 C44 H44 117.8 8_545 . ?
C3 C2 C1 120.5(8) . . ?
C3 C2 S1 121.7(6) . . ?
C1 C2 S1 117.7(6) . . ?
O4 C31 O4 126.4(9) 11 . ?
O4 C31 C32 116.8(5) 11 . ?
O4 C31 C32 116.8(5) . . ?
C23 C22 C21 121.6(7) . . ?
C23 C22 S2 120.8(6) . . ?
C21 C22 S2 117.6(5) . . ?
C26 C25 C26 39.1(13) . 11 ?
C26 C25 C24 119.4(11) . . ?
C26 C25 C24 119.4(11) 11 . ?
C26 C25 C30 124.9(11) . 11 ?
C26 C25 C30 101.4(8) 11 11 ?
C24 C25 C30 113.8(9) . 11 ?
C26 C25 C30 101.4(8) . . ?
C26 C25 C30 124.9(11) 11 . ?
C24 C25 C30 113.8(9) . . ?
C30 C25 C30 67.9(14) 11 . ?
C13 C14 C9 120.3(8) . . ?
C13 C14 S2 120.5(6) . . ?
C9 C14 S2 119.1(6) . . ?
C12 C13 C14 122.5(8) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C11 C10 C9 121.3(7) . . ?
C11 C10 S1 121.5(7) . . ?
C9 C10 S1 117.2(5) . . ?
C34 C35 C34 112.1(15) . 11 ?
C34 C35 C39 118.8(8) . . ?
C34 C35 C39 118.8(8) 11 . ?
C34 C35 H35 100.8 . . ?
C34 C35 H35 100.8 11 . ?
C39 C35 H35 100.8 . . ?
C13 C12 C11 117.3(7) . . ?
C13 C12 C15 121.6(9) . . ?
C11 C12 C15 121.1(9) . . ?
C10 C11 C12 121.3(9) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C3 C4 C3 116.9(11) . 11 ?
C3 C4 C5 121.6(5) . . ?
C3 C4 C5 121.6(5) 11 . ?
C6B C5 C6B 101(2) 11 . ?
C6B C5 C6A 117.9(14) 11 . ?
C6B C5 C6A 46.4(12) . . ?
C6B C5 C6A 46.4(12) 11 11 ?
C6B C5 C6A 117.9(14) . 11 ?
C6A C5 C6A 97.5(19) . 11 ?
C6B C5 C4 121.6(11) 11 . ?
C6B C5 C4 121.6(11) . . ?
C6A C5 C4 120.3(12) . . ?
C6A C5 C4 120.3(12) 11 . ?
C4 C3 C2 122.7(8) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C20A C15 C16A 121.0(6) . . ?
C20A C15 C20B 69.4(12) . . ?
C16A C15 C20B 83.9(14) . . ?
C20A C15 C16B 53.7(12) . . ?
C16A C15 C16B 97.8(13) . . ?
C20B C15 C16B 114.2(8) . . ?
C20A C15 C12 122.6(10) . . ?
C16A C15 C12 116.3(10) . . ?
C20B C15 C12 120.2(9) . . ?
C16B C15 C12 117.2(10) . . ?
C27 C28 C29 104.3(12) . 11 ?
C27 C28 C29 104.3(12) . . ?
C29 C28 C29 80.0(18) 11 . ?
C40 N1 C42 118.7(18) . . ?
C40 N1 C41 123.4(17) . . ?
C42 N1 C41 117.8(16) . . ?
C28 C27 C26 123.5(14) . . ?
C28 C27 C26 123.5(14) . 11 ?
C26 C27 C26 38.6(13) . 11 ?
C28 C27 H27 116.2 . . ?
C26 C27 H27 116.2 . . ?
C26 C27 H27 116.2 11 . ?
C18B C19A C17B 114(3) . . ?
C18B C19A C18A 45(2) . . ?
C17B C19A C18A 70.7(12) . . ?
C36 C36 C38 86.7(10) 11 . ?
C36 C36 C37 163.9(11) 11 . ?
C38 C36 C37 77.2(14) . . ?
C36 C36 C38 52.8(8) 11 11 ?
C38 C36 C38 33.9(13) . 11 ?
C37 C36 C38 111.1(15) . 11 ?
C32 C33 C34 102.8(12) . . ?
C32 C33 H33A 111.2 . . ?
C34 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
C34 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
C25 C26 C27 107.1(14) . . ?
C25 C26 H26 126.5 . . ?
C27 C26 H26 126.5 . . ?
C38 C38 C36 93.3(10) 11 . ?
C38 C38 C36 52.8(8) 11 11 ?
C36 C38 C36 40.5(13) . 11 ?
C38 C38 C37 151.3(8) 11 . ?
C36 C38 C37 58.1(11) . . ?
C36 C38 C37 98.6(11) 11 . ?
C15 C20A C18B 113.6(9) . . ?
C15 C20A H20A 123.2 . . ?
C18B C20A H20A 123.2 . . ?
O7 C40 N1 128.4(19) . . ?
O7 C40 H40 115.8 . . ?
N1 C40 H40 115.8 . . ?
C7A C8 C7A 100(2) . 11 ?
C7A C8 C7B 115.0(17) . 11 ?
C7A C8 C7B 44.1(15) 11 11 ?
C7A C8 C7B 44.1(15) . . ?
C7A C8 C7B 115.0(17) 11 . ?
C7B C8 C7B 96(3) 11 . ?
C6B C7B C8 123(2) . . ?
C6B C7B H7B 118.6 . . ?
C8 C7B H7B 118.6 . . ?
C5 C6B C7B 122(2) . . ?
C5 C6B H6B 119.2 . . ?
C7B C6B H6B 119.2 . . ?
C29 C30 C25 109.9(14) . . ?
C29 C30 H30 125.0 . . ?
C25 C30 H30 125.0 . . ?
C7A C6A C5 117(2) . . ?
C7A C6A H6A 121.4 . . ?
C5 C6A H6A 121.4 . . ?
C19B C20B C15 117.7(7) . . ?
C19B C20B H20B 121.1 . . ?
C15 C20B H20B 121.1 . . ?
C30 C29 C28 121.8(16) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C18B C19B C20B 113.8(18) . . ?
C18B C19B C18A 43.4(14) . . ?
C20B C19B C18A 116.6(8) . . ?
C18B C18A C19A 31(2) . . ?
C18B C18A C17A 138(2) . . ?
C19A C18A C17A 118.1(9) . . ?
C18B C18A C17B 72(2) . . ?
C19A C18A C17B 40.9(18) . . ?
C17A C18A C17B 91.4(19) . . ?
C18B C18A C19B 61(2) . . ?
C19A C18A C19B 79.8(14) . . ?
C17A C18A C19B 93.5(14) . . ?
C17B C18A C19B 112.5(9) . . ?
C16A C17A C18A 117.4(7) . . ?
C16A C17A C17B 91.5(10) . . ?
C18A C17A C17B 44.7(9) . . ?
C16A C17A H17A 121.3 . . ?
C18A C17A H17A 121.3 . . ?
C17B C17A H17A 131.2 . . ?
C35 C34 C33 104.0(11) . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C36 C37 C38 44.7(10) . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17A C16A C15 118.8(7) . . ?
C17A C16A H16A 120.6 . . ?
C15 C16A H16A 120.6 . . ?
O7 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O7 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C19A C17B C16B 84.4(19) . . ?
C19A C17B C18A 68.4(11) . . ?
C16B C17B C18A 117.4(7) . . ?
C19A C17B C18B 27.7(13) . . ?
C16B C17B C18B 103(2) . . ?
C18A C17B C18B 41.2(12) . . ?
C19A C17B C17A 100.4(15) . . ?
C16B C17B C17A 92.9(14) . . ?
C18A C17B C17A 43.9(10) . . ?
C18B C17B C17A 79.2(14) . . ?
C8 C7A C6A 125(3) . . ?
C8 C7A H7A 117.4 . . ?
C6A C7A H7A 117.4 . . ?
C17B C16B C15 117.7(8) . . ?
C17B C16B H16B 121.2 . . ?
C15 C16B H16B 121.2 . . ?
C19A C18B C18A 104(3) . . ?
C19A C18B C19B 123(4) . . ?
C18A C18B C19B 75.4(17) . . ?
C19A C18B C17B 38(3) . . ?
C18A C18B C17B 67(2) . . ?
C19B C18B C17B 118(2) . . ?
C19A C18B C20A 48(3) . . ?
C18A C18B C20A 110(2) . . ?
C19B C18B C20A 77.9(18) . . ?
C17B C18B C20A 71.4(16) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        69.99
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.105
