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# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H40 B10 Co N O6 S3'
_chemical_formula_weight         713.79

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   14.9811(14)
_cell_length_b                   12.0288(11)
_cell_length_c                   19.4267(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9710(10)
_cell_angle_gamma                90.00
_cell_volume                     3467.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_T_max  0.9191
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19970
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6407
_reflns_number_gt                4341
_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. 
;

_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)+(0.0573P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6407
_refine_ls_number_parameters     423
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001

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 1.056501(19) 0.88474(2) 0.833278(15) 0.04121(8) Uani 1 1 d . . .
S1 S 1.08235(5) 0.94564(5) 0.72923(3) 0.0667(2) Uani 1 1 d . . .
S2 S 0.97313(4) 0.73809(4) 0.79179(3) 0.03978(14) Uani 1 1 d . . .
S3 S 0.88825(4) 0.44735(5) 0.90558(3) 0.05600(18) Uani 1 1 d . . .
N1 N 0.98368(12) 0.50385(14) 0.89794(10) 0.0537(5) Uani 1 1 d . . .
H1 H 1.0167 0.5259 0.9352 0.064 Uiso 1 1 calc R . .
O1 O 1.15798(9) 0.77928(11) 0.84400(7) 0.0430(4) Uani 1 1 d . . .
O2 O 1.19810(10) 0.60020(11) 0.86479(9) 0.0586(5) Uani 1 1 d . . .
O5 O 0.89476(12) 0.41065(13) 0.97678(9) 0.0720(5) Uani 1 1 d . . .
O6 O 0.86754(11) 0.37081(12) 0.85006(9) 0.0709(6) Uani 1 1 d . . .
O3 O 1.11986(13) 0.36836(13) 0.86786(11) 0.0877(7) Uani 1 1 d . . .
O4 O 1.10826(12) 0.43531(14) 0.75924(10) 0.0775(6) Uani 1 1 d . . .
C1 C 1.02619(16) 0.85067(18) 0.66789(11) 0.0512(7) Uani 1 1 d . . .
C2 C 0.97275(14) 0.74418(17) 0.69797(11) 0.0442(6) Uani 1 1 d . . .
C3 C 0.95511(15) 0.96757(18) 0.87352(12) 0.0543(7) Uani 1 1 d . . .
C4 C 0.99878(17) 0.89392(17) 0.92461(12) 0.0531(7) Uani 1 1 d . . .
C5 C 1.08995(17) 0.92542(19) 0.93780(12) 0.0579(7) Uani 1 1 d . . .
C6 C 1.10391(16) 1.01747(18) 0.89376(13) 0.0592(7) Uani 1 1 d . . .
C7 C 1.01814(17) 1.04570(17) 0.85579(13) 0.0576(7) Uani 1 1 d . . .
C8 C 0.9973(2) 1.14458(19) 0.80901(16) 0.0920(11) Uani 1 1 d . . .
H8A H 0.9593 1.1220 0.7675 0.138 Uiso 1 1 calc R . .
H8B H 1.0524 1.1749 0.7970 0.138 Uiso 1 1 calc R . .
H8C H 0.9669 1.2000 0.8327 0.138 Uiso 1 1 calc R . .
C9 C 0.85527(16) 0.9670(2) 0.84583(14) 0.0765(9) Uani 1 1 d . . .
H9A H 0.8224 1.0021 0.8789 0.115 Uiso 1 1 calc RD . .
H9B H 0.8350 0.8917 0.8384 0.115 Uiso 1 1 calc R . .
H9C H 0.8453 1.0069 0.8026 0.115 Uiso 1 1 calc R . .
C10 C 0.9552(2) 0.8034(2) 0.96082(13) 0.0811(9) Uani 1 1 d . . .
H10A H 0.9418 0.8302 1.0048 0.122 Uiso 1 1 calc R . .
H10B H 0.9954 0.7411 0.9682 0.122 Uiso 1 1 calc R . .
H10C H 0.9004 0.7808 0.9327 0.122 Uiso 1 1 calc R . .
C11 C 1.1617(2) 0.8695(2) 0.98739(13) 0.0943(11) Uani 1 1 d . . .
H11A H 1.2194 0.9001 0.9819 0.141 Uiso 1 1 calc R . .
H11B H 1.1615 0.7912 0.9778 0.141 Uiso 1 1 calc R . .
H11C H 1.1500 0.8813 1.0342 0.141 Uiso 1 1 calc R . .
C12 C 1.19079(18) 1.0780(2) 0.89103(16) 0.0933(10) Uani 1 1 d . . .
H12A H 1.1888 1.1489 0.9135 0.140 Uiso 1 1 calc R . .
H12B H 1.1994 1.0888 0.8434 0.140 Uiso 1 1 calc R . .
H12C H 1.2399 1.0351 0.9145 0.140 Uiso 1 1 calc R . .
C13 C 1.28836(16) 0.6330(2) 0.88736(13) 0.0665(8) Uani 1 1 d . . .
H13A H 1.3187 0.6456 0.8477 0.100 Uiso 1 1 calc R . .
H13B H 1.3188 0.5753 0.9156 0.100 Uiso 1 1 calc R . .
H13C H 1.2886 0.7002 0.9141 0.100 Uiso 1 1 calc R . .
C14 C 1.13548(14) 0.67638(16) 0.84370(10) 0.0414(6) Uani 1 1 d . . .
C15 C 1.04900(14) 0.63749(15) 0.82305(10) 0.0394(6) Uani 1 1 d . . .
C16 C 1.01762(14) 0.51995(16) 0.83207(11) 0.0448(6) Uani 1 1 d . . .
H16A H 0.9672 0.5064 0.7952 0.054 Uiso 1 1 calc R . .
C17 C 1.08927(16) 0.43212(19) 0.82410(14) 0.0588(7) Uani 1 1 d . . .
C18 C 1.1772(2) 0.3617(2) 0.74144(19) 0.1229(13) Uani 1 1 d . . .
H18A H 1.2281 0.3638 0.7774 0.184 Uiso 1 1 calc R . .
H18B H 1.1956 0.3850 0.6983 0.184 Uiso 1 1 calc R . .
H18C H 1.1540 0.2873 0.7368 0.184 Uiso 1 1 calc R . .
C19 C 0.80613(15) 0.55357(18) 0.89408(12) 0.0488(6) Uani 1 1 d . . .
C20 C 0.77758(15) 0.59266(19) 0.82839(12) 0.0552(7) Uani 1 1 d . . .
H20 H 0.7987 0.5605 0.7902 0.066 Uiso 1 1 calc R . .
C21 C 0.71743(16) 0.6798(2) 0.81930(14) 0.0665(8) Uani 1 1 d . . .
H21 H 0.6994 0.7070 0.7747 0.080 Uiso 1 1 calc R . .
C22 C 0.68325(17) 0.7276(2) 0.87449(16) 0.0723(9) Uani 1 1 d . . .
C23 C 0.71217(18) 0.6864(2) 0.93958(15) 0.0801(9) Uani 1 1 d . . .
H23 H 0.6896 0.7170 0.9776 0.096 Uiso 1 1 calc R . .
C24 C 0.77431(17) 0.6001(2) 0.95039(13) 0.0649(8) Uani 1 1 d . . .
H24 H 0.7940 0.5744 0.9951 0.078 Uiso 1 1 calc R . .
C25 C 0.6160(2) 0.8228(3) 0.86362(19) 0.1163(13) Uani 1 1 d . . .
H25A H 0.5580 0.7973 0.8726 0.174 Uiso 1 1 calc R . .
H25B H 0.6116 0.8486 0.8165 0.174 Uiso 1 1 calc R . .
H25C H 0.6360 0.8824 0.8948 0.174 Uiso 1 1 calc R . .
B3 B 0.9088(2) 0.8501(3) 0.65845(15) 0.0605(9) Uani 1 1 d . . .
H3 H 0.8681 0.9073 0.6856 0.073 Uiso 1 1 calc R . .
B4 B 0.8769(2) 0.7100(3) 0.64308(15) 0.0635(9) Uani 1 1 d . . .
H4 H 0.8151 0.6758 0.6595 0.076 Uiso 1 1 calc R . .
B5 B 0.9772(2) 0.6288(2) 0.64716(14) 0.0591(9) Uani 1 1 d . . .
H5 H 0.9798 0.5427 0.6664 0.071 Uiso 1 1 calc R . .
B6 B 1.07107(18) 0.7189(2) 0.66435(14) 0.0513(8) Uani 1 1 d . . .
H6 H 1.1345 0.6912 0.6950 0.062 Uiso 1 1 calc R . .
B7 B 1.0677(2) 0.8148(3) 0.59454(15) 0.0663(9) Uani 1 1 d . . .
H7 H 1.1298 0.8502 0.5794 0.080 Uiso 1 1 calc R . .
B8 B 0.9679(2) 0.8948(3) 0.59067(15) 0.0763(11) Uani 1 1 d . . .
H8 H 0.9651 0.9817 0.5729 0.092 Uiso 1 1 calc R . .
B9 B 0.8746(2) 0.8048(3) 0.57339(16) 0.0797(11) Uani 1 1 d . . .
H9 H 0.8107 0.8327 0.5437 0.096 Uiso 1 1 calc R . .
B10 B 0.9170(2) 0.6680(3) 0.56573(16) 0.0786(11) Uani 1 1 d . . .
H10 H 0.8805 0.6061 0.5308 0.094 Uiso 1 1 calc R . .
B11 B 1.0366(2) 0.6743(3) 0.57823(15) 0.0685(10) Uani 1 1 d . . .
H11 H 1.0781 0.6174 0.5516 0.082 Uiso 1 1 calc R . .
B12 B 0.9724(2) 0.7818(3) 0.53323(16) 0.0794(11) Uani 1 1 d . . .
H12 H 0.9720 0.7943 0.4771 0.095 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9688(13) . ?
Co1 C6 2.050(2) . ?
Co1 C3 2.059(2) . ?
Co1 C5 2.081(2) . ?
Co1 C4 2.082(2) . ?
Co1 C7 2.083(2) . ?
Co1 S1 2.2336(7) . ?
Co1 S2 2.2455(6) . ?
S1 C1 1.776(2) . ?
S2 C15 1.713(2) . ?
S2 C2 1.823(2) . ?
S3 O6 1.4192(17) . ?
S3 O5 1.4423(17) . ?
S3 N1 1.6084(19) . ?
S3 C19 1.766(2) . ?
N1 C16 1.454(3) . ?
N1 H1 0.8600 . ?
O1 C14 1.283(2) . ?
O2 C14 1.335(2) . ?
O2 C13 1.418(3) . ?
O3 C17 1.189(3) . ?
O4 C17 1.330(3) . ?
O4 C18 1.439(3) . ?
C1 C2 1.659(3) . ?
C1 B7 1.688(4) . ?
C1 B8 1.712(4) . ?
C1 B6 1.727(3) . ?
C1 B3 1.743(4) . ?
C2 B5 1.709(3) . ?
C2 B3 1.711(3) . ?
C2 B4 1.715(3) . ?
C2 B6 1.719(3) . ?
C3 C7 1.408(3) . ?
C3 C4 1.421(3) . ?
C3 C9 1.518(3) . ?
C4 C5 1.406(3) . ?
C4 C10 1.494(3) . ?
C5 C6 1.432(3) . ?
C5 C11 1.499(3) . ?
C6 C7 1.431(3) . ?
C6 C12 1.499(3) . ?
C7 C8 1.503(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.384(3) . ?
C15 C16 1.508(3) . ?
C16 C17 1.529(3) . ?
C16 H16A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.372(3) . ?
C19 C24 1.372(3) . ?
C20 C21 1.377(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(4) . ?
C22 C25 1.519(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
B3 B9 1.748(4) . ?
B3 B4 1.766(4) . ?
B3 B8 1.769(4) . ?
B3 H3 1.1000 . ?
B4 B9 1.767(5) . ?
B4 B10 1.767(4) . ?
B4 B5 1.783(4) . ?
B4 H4 1.1000 . ?
B5 B6 1.770(4) . ?
B5 B10 1.773(4) . ?
B5 B11 1.793(4) . ?
B5 H5 1.1000 . ?
B6 B11 1.765(4) . ?
B6 B7 1.776(4) . ?
B6 H6 1.1000 . ?
B7 B11 1.770(5) . ?
B7 B12 1.773(4) . ?
B7 B8 1.771(5) . ?
B7 H7 1.1000 . ?
B8 B9 1.763(5) . ?
B8 B12 1.766(5) . ?
B8 H8 1.1000 . ?
B9 B12 1.774(5) . ?
B9 B10 1.777(5) . ?
B9 H9 1.1000 . ?
B10 B12 1.763(5) . ?
B10 B11 1.776(4) . ?
B10 H10 1.1000 . ?
B11 B12 1.769(5) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 C6 103.89(8) . . ?
O1 Co1 C3 150.58(8) . . ?
C6 Co1 C3 67.71(9) . . ?
O1 Co1 C5 88.30(8) . . ?
C6 Co1 C5 40.56(9) . . ?
C3 Co1 C5 66.82(9) . . ?
O1 Co1 C4 110.48(7) . . ?
C6 Co1 C4 67.79(9) . . ?
C3 Co1 C4 40.12(9) . . ?
C5 Co1 C4 39.49(9) . . ?
O1 Co1 C7 143.91(8) . . ?
C6 Co1 C7 40.50(9) . . ?
C3 Co1 C7 39.75(9) . . ?
C5 Co1 C7 67.22(9) . . ?
C4 Co1 C7 67.20(9) . . ?
O1 Co1 S1 94.52(5) . . ?
C6 Co1 S1 99.99(7) . . ?
C3 Co1 S1 114.48(7) . . ?
C5 Co1 S1 139.23(7) . . ?
C4 Co1 S1 153.96(6) . . ?
C7 Co1 S1 88.43(7) . . ?
O1 Co1 S2 85.11(4) . . ?
C6 Co1 S2 161.59(8) . . ?
C3 Co1 S2 96.52(6) . . ?
C5 Co1 S2 125.56(7) . . ?
C4 Co1 S2 94.10(6) . . ?
C7 Co1 S2 130.51(7) . . ?
S1 Co1 S2 95.19(2) . . ?
C1 S1 Co1 105.71(8) . . ?
C15 S2 C2 107.02(10) . . ?
C15 S2 Co1 96.84(7) . . ?
C2 S2 Co1 104.58(7) . . ?
O6 S3 O5 120.59(10) . . ?
O6 S3 N1 107.91(11) . . ?
O5 S3 N1 105.97(10) . . ?
O6 S3 C19 107.35(10) . . ?
O5 S3 C19 107.21(11) . . ?
N1 S3 C19 107.16(10) . . ?
C16 N1 S3 124.15(15) . . ?
C16 N1 H1 117.9 . . ?
S3 N1 H1 117.9 . . ?
C14 O1 Co1 115.00(13) . . ?
C14 O2 C13 120.24(17) . . ?
C17 O4 C18 117.7(2) . . ?
C2 C1 B7 110.62(18) . . ?
C2 C1 B8 109.59(19) . . ?
B7 C1 B8 62.78(17) . . ?
C2 C1 B6 60.98(14) . . ?
B7 C1 B6 62.66(16) . . ?
B8 C1 B6 113.82(19) . . ?
C2 C1 B3 60.33(14) . . ?
B7 C1 B3 113.25(19) . . ?
B8 C1 B3 61.58(17) . . ?
B6 C1 B3 112.65(18) . . ?
C2 C1 S1 117.84(15) . . ?
B7 C1 S1 122.36(18) . . ?
B8 C1 S1 121.68(17) . . ?
B6 C1 S1 117.79(15) . . ?
B3 C1 S1 116.75(16) . . ?
C1 C2 B5 111.36(18) . . ?
C1 C2 B3 62.27(15) . . ?
B5 C2 B3 114.18(18) . . ?
C1 C2 B4 111.68(18) . . ?
B5 C2 B4 62.76(16) . . ?
B3 C2 B4 62.05(16) . . ?
C1 C2 B6 61.46(14) . . ?
B5 C2 B6 62.18(15) . . ?
B3 C2 B6 114.68(18) . . ?
B4 C2 B6 114.12(18) . . ?
C1 C2 S2 116.63(14) . . ?
B5 C2 S2 123.33(16) . . ?
B3 C2 S2 113.72(15) . . ?
B4 C2 S2 119.87(16) . . ?
B6 C2 S2 119.24(14) . . ?
C7 C3 C4 109.1(2) . . ?
C7 C3 C9 125.3(2) . . ?
C4 C3 C9 125.5(2) . . ?
C7 C3 Co1 71.04(13) . . ?
C4 C3 Co1 70.80(13) . . ?
C9 C3 Co1 127.30(16) . . ?
C5 C4 C3 107.5(2) . . ?
C5 C4 C10 126.0(2) . . ?
C3 C4 C10 126.5(2) . . ?
C5 C4 Co1 70.24(14) . . ?
C3 C4 Co1 69.08(13) . . ?
C10 C4 Co1 128.52(16) . . ?
C4 C5 C6 108.5(2) . . ?
C4 C5 C11 126.0(2) . . ?
C6 C5 C11 125.4(2) . . ?
C4 C5 Co1 70.28(13) . . ?
C6 C5 Co1 68.55(13) . . ?
C11 C5 Co1 125.12(17) . . ?
C7 C6 C5 107.2(2) . . ?
C7 C6 C12 126.1(2) . . ?
C5 C6 C12 126.6(2) . . ?
C7 C6 Co1 71.00(12) . . ?
C5 C6 Co1 70.89(12) . . ?
C12 C6 Co1 126.27(18) . . ?
C3 C7 C6 107.5(2) . . ?
C3 C7 C8 125.8(2) . . ?
C6 C7 C8 126.6(2) . . ?
C3 C7 Co1 69.21(12) . . ?
C6 C7 Co1 68.50(12) . . ?
C8 C7 Co1 130.45(19) . . ?
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 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 O2 119.21(18) . . ?
O1 C14 C15 124.24(18) . . ?
O2 C14 C15 116.55(18) . . ?
C14 C15 C16 125.30(18) . . ?
C14 C15 S2 114.36(14) . . ?
C16 C15 S2 120.10(15) . . ?
N1 C16 C15 112.33(17) . . ?
N1 C16 C17 109.46(18) . . ?
C15 C16 C17 113.67(18) . . ?
N1 C16 H16A 107.0 . . ?
C15 C16 H16A 107.0 . . ?
C17 C16 H16A 107.0 . . ?
O3 C17 O4 125.7(2) . . ?
O3 C17 C16 125.4(2) . . ?
O4 C17 C16 108.7(2) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.3(2) . . ?
C20 C19 S3 119.18(18) . . ?
C24 C19 S3 120.50(18) . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 117.6(2) . . ?
C23 C22 C25 121.3(3) . . ?
C21 C22 C25 121.2(3) . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C23 118.9(2) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 B3 C1 57.40(13) . . ?
C2 B3 B9 105.3(2) . . ?
C1 B3 B9 105.0(2) . . ?
C2 B3 B4 59.09(15) . . ?
C1 B3 B4 105.4(2) . . ?
B9 B3 B4 60.37(18) . . ?
C2 B3 B8 104.7(2) . . ?
C1 B3 B8 58.34(16) . . ?
B9 B3 B8 60.15(18) . . ?
B4 B3 B8 108.4(2) . . ?
C2 B3 H3 124.3 . . ?
C1 B3 H3 124.4 . . ?
B9 B3 H3 122.6 . . ?
B4 B3 H3 121.6 . . ?
B8 B3 H3 122.3 . . ?
C2 B4 B9 104.3(2) . . ?
C2 B4 B10 104.1(2) . . ?
B9 B4 B10 60.37(19) . . ?
C2 B4 B3 58.86(15) . . ?
B9 B4 B3 59.30(18) . . ?
B10 B4 B3 107.5(2) . . ?
C2 B4 B5 58.46(14) . . ?
B9 B4 B5 108.3(2) . . ?
B10 B4 B5 59.90(17) . . ?
B3 B4 B5 108.0(2) . . ?
C2 B4 H4 125.1 . . ?
B9 B4 H4 122.4 . . ?
B10 B4 H4 122.6 . . ?
B3 B4 H4 121.7 . . ?
B5 B4 H4 121.3 . . ?
C2 B5 B6 59.18(14) . . ?
C2 B5 B10 104.1(2) . . ?
B6 B5 B10 107.3(2) . . ?
C2 B5 B4 58.78(15) . . ?
B6 B5 B4 108.4(2) . . ?
B10 B5 B4 59.58(17) . . ?
C2 B5 B11 104.3(2) . . ?
B6 B5 B11 59.36(16) . . ?
B10 B5 B11 59.74(17) . . ?
B4 B5 B11 107.6(2) . . ?
C2 B5 H5 124.8 . . ?
B6 B5 H5 121.4 . . ?
B10 B5 H5 123.0 . . ?
B4 B5 H5 121.4 . . ?
B11 B5 H5 122.9 . . ?
C2 B6 C1 57.56(13) . . ?
C2 B6 B11 105.09(19) . . ?
C1 B6 B11 104.62(19) . . ?
C2 B6 B5 58.64(14) . . ?
C1 B6 B5 105.40(18) . . ?
B11 B6 B5 60.97(17) . . ?
C2 B6 B7 103.87(19) . . ?
C1 B6 B7 57.58(15) . . ?
B11 B6 B7 60.00(17) . . ?
B5 B6 B7 108.4(2) . . ?
C2 B6 H6 124.7 . . ?
C1 B6 H6 124.6 . . ?
B11 B6 H6 122.6 . . ?
B5 B6 H6 121.4 . . ?
B7 B6 H6 122.8 . . ?
C1 B7 B11 106.1(2) . . ?
C1 B7 B12 105.5(2) . . ?
B11 B7 B12 59.89(18) . . ?
C1 B7 B8 59.29(16) . . ?
B11 B7 B8 108.1(2) . . ?
B12 B7 B8 59.78(18) . . ?
C1 B7 B6 59.76(15) . . ?
B11 B7 B6 59.69(16) . . ?
B12 B7 B6 107.6(2) . . ?
B8 B7 B6 108.7(2) . . ?
C1 B7 H7 123.5 . . ?
B11 B7 H7 122.2 . . ?
B12 B7 H7 122.6 . . ?
B8 B7 H7 121.3 . . ?
B6 B7 H7 121.4 . . ?
C1 B8 B9 105.7(2) . . ?
C1 B8 B12 104.8(2) . . ?
B9 B8 B12 60.4(2) . . ?
C1 B8 B3 60.07(16) . . ?
B9 B8 B3 59.32(18) . . ?
B12 B8 B3 107.7(2) . . ?
C1 B8 B7 57.94(16) . . ?
B9 B8 B7 108.5(2) . . ?
B12 B8 B7 60.16(18) . . ?
B3 B8 B7 108.1(2) . . ?
C1 B8 H8 124.2 . . ?
B9 B8 H8 122.0 . . ?
B12 B8 H8 122.4 . . ?
B3 B8 H8 121.5 . . ?
B7 B8 H8 121.6 . . ?
B3 B9 B8 60.52(18) . . ?
B3 B9 B4 60.33(17) . . ?
B8 B9 B4 108.6(2) . . ?
B3 B9 B12 108.2(2) . . ?
B8 B9 B12 59.90(19) . . ?
B4 B9 B12 107.9(2) . . ?
B3 B9 B10 107.9(2) . . ?
B8 B9 B10 107.6(2) . . ?
B4 B9 B10 59.82(19) . . ?
B12 B9 B10 59.5(2) . . ?
B3 B9 H9 121.4 . . ?
B8 B9 H9 121.5 . . ?
B4 B9 H9 121.5 . . ?
B12 B9 H9 121.9 . . ?
B10 B9 H9 122.2 . . ?
B12 B10 B4 108.4(2) . . ?
B12 B10 B5 108.6(2) . . ?
B4 B10 B5 60.51(17) . . ?
B12 B10 B11 59.97(19) . . ?
B4 B10 B11 109.1(2) . . ?
B5 B10 B11 60.71(17) . . ?
B12 B10 B9 60.2(2) . . ?
B4 B10 B9 59.81(18) . . ?
B5 B10 B9 108.4(2) . . ?
B11 B10 B9 108.3(2) . . ?
B12 B10 H10 121.6 . . ?
B4 B10 H10 121.3 . . ?
B5 B10 H10 121.1 . . ?
B11 B10 H10 121.2 . . ?
B9 B10 H10 121.8 . . ?
B6 B11 B12 108.3(2) . . ?
B6 B11 B7 60.31(16) . . ?
B12 B11 B7 60.12(18) . . ?
B6 B11 B10 107.4(2) . . ?
B12 B11 B10 59.64(19) . . ?
B7 B11 B10 107.5(2) . . ?
B6 B11 B5 59.67(16) . . ?
B12 B11 B5 107.5(2) . . ?
B7 B11 B5 107.6(2) . . ?
B10 B11 B5 59.55(17) . . ?
B6 B11 H11 121.6 . . ?
B12 B11 H11 121.7 . . ?
B7 B11 H11 121.7 . . ?
B10 B11 H11 122.3 . . ?
B5 B11 H11 122.2 . . ?
B10 B12 B8 108.0(2) . . ?
B10 B12 B11 60.40(19) . . ?
B8 B12 B11 108.4(2) . . ?
B10 B12 B7 108.0(2) . . ?
B8 B12 B7 60.06(18) . . ?
B11 B12 B7 59.99(18) . . ?
B10 B12 B9 60.3(2) . . ?
B8 B12 B9 59.72(19) . . ?
B11 B12 B9 108.8(2) . . ?
B7 B12 B9 107.9(2) . . ?
B10 B12 H12 121.6 . . ?
B8 B12 H12 121.7 . . ?
B11 B12 H12 121.2 . . ?
B7 B12 H12 121.9 . . ?
B9 B12 H12 121.6 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 1009704'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H40 B10 Co N3 O6 S3'
_chemical_formula_weight         741.81

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.4506(10)
_cell_length_b                   13.6578(9)
_cell_length_c                   34.644(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7310.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41674
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7187
_reflns_number_gt                3015
_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. 
;

_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)+(0.0115P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7187
_refine_ls_number_parameters     449
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.39394(2) 0.63617(3) 0.130567(11) 0.05019(11) Uani 1 1 d . . .
S1 S 0.36051(5) 0.77444(5) 0.09775(2) 0.0604(2) Uani 1 1 d . . .
S2 S 0.50591(5) 0.60066(5) 0.09347(2) 0.0667(3) Uani 1 1 d . . .
S3 S 0.38631(5) 0.91022(5) 0.21332(2) 0.0634(2) Uani 1 1 d . . .
N1 N 0.39093(14) 0.81301(14) 0.18495(6) 0.0520(7) Uani 1 1 d . . .
N2 N 0.46902(14) 0.77794(15) 0.18450(6) 0.0556(7) Uani 1 1 d . . .
N3 N 0.47825(13) 0.70220(14) 0.16275(6) 0.0528(7) Uani 1 1 d . . .
O6 O 0.42326(14) 0.89273(14) 0.25077(5) 0.0855(8) Uani 1 1 d . . .
O5 O 0.29730(12) 0.93929(14) 0.21160(6) 0.0811(7) Uani 1 1 d . . .
C22 C 0.54747(19) 1.1498(2) 0.15611(9) 0.0779(11) Uani 1 1 d . . .
C23 C 0.52476(18) 1.1544(2) 0.19452(9) 0.0788(11) Uani 1 1 d . . .
H23 H 0.5425 1.2077 0.2093 0.095 Uiso 1 1 calc R . .
C24 C 0.47557(18) 1.0805(2) 0.21175(9) 0.0700(10) Uani 1 1 d . . .
H24 H 0.4606 1.0852 0.2377 0.084 Uiso 1 1 calc R . .
C25 C 0.6027(2) 1.2292(2) 0.13814(10) 0.1144(14) Uani 1 1 d . . .
H25A H 0.5701 1.2625 0.1186 0.172 Uiso 1 1 calc R . .
H25B H 0.6533 1.2003 0.1268 0.172 Uiso 1 1 calc R . .
H25C H 0.6199 1.2752 0.1577 0.172 Uiso 1 1 calc R . .
C1 C 0.42462(18) 0.76888(19) 0.05548(8) 0.0625(10) Uani 1 1 d . . .
C2 C 0.50674(19) 0.68777(18) 0.05448(8) 0.0658(10) Uani 1 1 d . . .
C3 C 0.33080(17) 0.57757(18) 0.17864(8) 0.0517(9) Uani 1 1 d . . .
C4 C 0.37314(17) 0.50321(18) 0.15839(8) 0.0549(9) Uani 1 1 d . . .
C5 C 0.33678(17) 0.49796(19) 0.12071(8) 0.0550(9) Uani 1 1 d . . .
C6 C 0.27411(17) 0.5709(2) 0.11717(8) 0.0559(9) Uani 1 1 d . . .
C7 C 0.26988(15) 0.6229(2) 0.15343(8) 0.0536(9) Uani 1 1 d . . .
C8 C 0.20804(17) 0.7036(2) 0.16372(8) 0.0768(11) Uani 1 1 d . . .
H8A H 0.2396 0.7577 0.1744 0.115 Uiso 1 1 calc R . .
H8B H 0.1671 0.6800 0.1824 0.115 Uiso 1 1 calc R . .
H8C H 0.1779 0.7246 0.1410 0.115 Uiso 1 1 calc R . .
C9 C 0.34181(19) 0.6028(2) 0.22072(7) 0.0799(11) Uani 1 1 d . . .
H9A H 0.4023 0.6042 0.2270 0.120 Uiso 1 1 calc R . .
H9B H 0.3134 0.5543 0.2363 0.120 Uiso 1 1 calc R . .
H9C H 0.3168 0.6658 0.2257 0.120 Uiso 1 1 calc R . .
C10 C 0.43719(19) 0.43313(19) 0.17543(9) 0.0896(12) Uani 1 1 d . . .
H10A H 0.4072 0.3772 0.1855 0.134 Uiso 1 1 calc R . .
H10B H 0.4684 0.4649 0.1959 0.134 Uiso 1 1 calc R . .
H10C H 0.4770 0.4124 0.1558 0.134 Uiso 1 1 calc R . .
C11 C 0.3577(2) 0.42322(19) 0.09055(8) 0.0867(12) Uani 1 1 d . . .
H11A H 0.3579 0.4538 0.0656 0.130 Uiso 1 1 calc R . .
H11B H 0.3148 0.3723 0.0910 0.130 Uiso 1 1 calc R . .
H11C H 0.4136 0.3956 0.0957 0.130 Uiso 1 1 calc R . .
C12 C 0.21376(18) 0.5883(2) 0.08396(8) 0.0881(12) Uani 1 1 d . . .
H12A H 0.1567 0.5665 0.0908 0.132 Uiso 1 1 calc R . .
H12B H 0.2337 0.5525 0.0618 0.132 Uiso 1 1 calc R . .
H12C H 0.2123 0.6569 0.0780 0.132 Uiso 1 1 calc R . .
C13 C 0.59742(16) 0.6401(2) 0.12396(9) 0.0748(10) Uani 1 1 d U . .
H13 H 0.6227 0.6997 0.1129 0.090 Uiso 1 1 calc R . .
C14 C 0.6632(2) 0.5607(3) 0.12288(13) 0.1278(15) Uani 1 1 d U . .
C15 C 0.7658(3) 0.4692(3) 0.08718(15) 0.214(3) Uani 1 1 d . . .
H15A H 0.7521 0.4160 0.1042 0.321 Uiso 1 1 calc R . .
H15B H 0.8225 0.4935 0.0931 0.321 Uiso 1 1 calc R . .
H15C H 0.7644 0.4466 0.0610 0.321 Uiso 1 1 calc R . .
C16 C 0.56703(17) 0.6622(2) 0.16477(9) 0.0683(10) Uani 1 1 d . . .
H16 H 0.5650 0.6005 0.1792 0.082 Uiso 1 1 calc R . .
C17 C 0.6309(2) 0.7335(2) 0.18613(12) 0.1133(15) Uani 1 1 d U A .
C19 C 0.44939(18) 1.00142(18) 0.19061(8) 0.0540(9) Uani 1 1 d . . .
C20 C 0.46853(19) 0.9971(2) 0.15188(9) 0.0718(11) Uani 1 1 d . . .
H20 H 0.4490 0.9451 0.1369 0.086 Uiso 1 1 calc R . .
C21 C 0.5171(2) 1.0710(2) 0.13548(10) 0.0816(12) Uani 1 1 d . . .
H21 H 0.5300 1.0672 0.1093 0.098 Uiso 1 1 calc R . .
B3 B 0.4197(3) 0.6681(3) 0.02538(10) 0.0801(14) Uani 1 1 d . . .
H3 H 0.3732 0.6080 0.0293 0.096 Uiso 1 1 calc R . .
B4 B 0.3856(3) 0.7866(2) 0.01004(9) 0.0815(14) Uani 1 1 d . . .
H4 H 0.3176 0.8037 0.0034 0.098 Uiso 1 1 calc R . .
B5 B 0.4567(3) 0.8733(3) 0.03252(10) 0.0739(13) Uani 1 1 d . . .
H5 H 0.4345 0.9471 0.0405 0.089 Uiso 1 1 calc R . .
B6 B 0.5308(2) 0.8088(2) 0.06155(11) 0.0638(12) Uani 1 1 d . . .
H6 H 0.5558 0.8396 0.0887 0.077 Uiso 1 1 calc R . .
B7 B 0.5973(3) 0.7316(2) 0.03153(11) 0.0894(14) Uani 1 1 d . . .
H7 H 0.6646 0.7128 0.0389 0.107 Uiso 1 1 calc R . .
B8 B 0.5259(3) 0.6456(3) 0.00837(10) 0.0953(14) Uani 1 1 d U . .
H8 H 0.5480 0.5715 0.0007 0.114 Uiso 1 1 calc R . .
B9 B 0.4529(3) 0.7097(3) -0.02025(12) 0.1022(16) Uani 1 1 d U . .
H9 H 0.4281 0.6771 -0.0471 0.123 Uiso 1 1 calc R . .
B10 B 0.4742(3) 0.8377(3) -0.01599(12) 0.1006(16) Uani 1 1 d U . .
H10 H 0.4629 0.8886 -0.0401 0.121 Uiso 1 1 calc R . .
B11 B 0.5632(3) 0.8508(3) 0.01602(11) 0.0838(14) Uani 1 1 d . . .
H11 H 0.6103 0.9106 0.0128 0.101 Uiso 1 1 calc R . .
B12 B 0.5598(3) 0.7513(3) -0.01635(12) 0.1077(17) Uani 1 1 d U . .
H12 H 0.6050 0.7470 -0.0408 0.129 Uiso 1 1 calc R . .
O2 O 0.70118(18) 0.5490(2) 0.09231(10) 0.1808(13) Uani 1 1 d U . .
O1 O 0.6807(2) 0.5116(3) 0.14774(11) 0.2629(18) Uani 1 1 d U . .
O3 N 0.66036(16) 0.79733(18) 0.16515(9) 0.1028(11) Uani 1 1 d DU . .
O4 N 0.63922(17) 0.7155(2) 0.22021(9) 0.1030(11) Uani 1 1 d DU . .
C18A C 0.7019(4) 0.8650(5) 0.19913(19) 0.125(3) Uani 0.50 1 d PDU A 1
H18A H 0.7299 0.9208 0.1878 0.188 Uiso 0.50 1 d PR A 1
H18B H 0.6568 0.8867 0.2162 0.188 Uiso 0.50 1 d PR A 1
H18C H 0.7435 0.8275 0.2134 0.188 Uiso 0.50 1 d PR A 1
C18B C 0.6901(4) 0.8076(5) 0.2300(2) 0.125(3) Uani 0.50 1 d PDU A 2
H18D H 0.7053 0.8079 0.2568 0.188 Uiso 0.50 1 d PR A 2
H18E H 0.7418 0.8082 0.2146 0.188 Uiso 0.50 1 d PR A 2
H18F H 0.6561 0.8646 0.2242 0.188 Uiso 0.50 1 d PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.938(2) . ?
Co1 C4 2.081(2) . ?
Co1 C7 2.082(2) . ?
Co1 C3 2.090(3) . ?
Co1 C6 2.106(3) . ?
Co1 C5 2.112(3) . ?
Co1 S2 2.2090(9) . ?
Co1 S1 2.2639(8) . ?
S1 C1 1.770(3) . ?
S2 C2 1.800(3) . ?
S2 C13 1.845(3) . ?
S3 O5 1.4326(19) . ?
S3 O6 1.4373(19) . ?
S3 N1 1.653(2) . ?
S3 C19 1.766(3) . ?
N1 N2 1.298(3) . ?
N2 N3 1.287(3) . ?
N3 C16 1.478(3) . ?
C22 C21 1.375(4) . ?
C22 C23 1.378(4) . ?
C22 C25 1.514(4) . ?
C23 C24 1.397(4) . ?
C23 H23 0.9300 . ?
C24 C19 1.366(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C1 C2 1.685(4) . ?
C1 B4 1.703(4) . ?
C1 B5 1.706(4) . ?
C1 B3 1.728(4) . ?
C1 B6 1.741(4) . ?
C2 B3 1.702(5) . ?
C2 B6 1.712(4) . ?
C2 B7 1.717(4) . ?
C2 B8 1.724(4) . ?
C3 C4 1.397(3) . ?
C3 C7 1.426(3) . ?
C3 C9 1.507(3) . ?
C4 C5 1.423(4) . ?
C4 C10 1.498(4) . ?
C5 C6 1.395(4) . ?
C5 C11 1.496(3) . ?
C6 C7 1.445(4) . ?
C6 C12 1.499(4) . ?
C7 C8 1.501(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.488(4) . ?
C13 C16 1.520(4) . ?
C13 H13 0.9800 . ?
C14 O1 1.124(5) . ?
C14 O2 1.221(5) . ?
C15 O2 1.489(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.572(4) . ?
C16 H16 0.9800 . ?
C17 O4 1.213(5) . ?
C17 O3 1.223(4) . ?
C19 C20 1.375(4) . ?
C20 C21 1.380(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
B3 B9 1.756(5) . ?
B3 B8 1.771(5) . ?
B3 B4 1.783(5) . ?
B3 H3 1.1000 . ?
B4 B10 1.782(5) . ?
B4 B5 1.793(5) . ?
B4 B9 1.813(5) . ?
B4 H4 1.1000 . ?
B5 B6 1.760(5) . ?
B5 B11 1.769(5) . ?
B5 B10 1.770(5) . ?
B5 H5 1.1000 . ?
B6 B11 1.751(5) . ?
B6 B7 1.803(5) . ?
B6 H6 1.1000 . ?
B7 B12 1.778(6) . ?
B7 B11 1.794(5) . ?
B7 B8 1.799(5) . ?
B7 H7 1.1000 . ?
B8 B9 1.738(6) . ?
B8 B12 1.758(5) . ?
B8 H8 1.1000 . ?
B9 B12 1.753(6) . ?
B9 B10 1.785(5) . ?
B9 H9 1.1000 . ?
B10 B12 1.773(6) . ?
B10 B11 1.775(6) . ?
B10 H10 1.1000 . ?
B11 B12 1.762(5) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
O3 C18A 1.629(6) . ?
O4 C18B 1.522(7) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18A H18E 1.1268 . ?
C18A H18F 1.1198 . ?
C18B H18B 1.2883 . ?
C18B H18C 1.0402 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9599 . ?

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
N3 Co1 C4 104.09(10) . . ?
N3 Co1 C7 116.13(10) . . ?
C4 Co1 C7 66.79(10) . . ?
N3 Co1 C3 91.91(9) . . ?
C4 Co1 C3 39.15(9) . . ?
C7 Co1 C3 39.98(10) . . ?
N3 Co1 C6 156.16(10) . . ?
C4 Co1 C6 66.25(10) . . ?
C7 Co1 C6 40.35(10) . . ?
C3 Co1 C6 66.63(10) . . ?
N3 Co1 C5 142.22(10) . . ?
C4 Co1 C5 39.67(10) . . ?
C7 Co1 C5 66.36(10) . . ?
C3 Co1 C5 65.88(10) . . ?
C6 Co1 C5 38.63(10) . . ?
N3 Co1 S2 84.86(7) . . ?
C4 Co1 S2 101.46(8) . . ?
C7 Co1 S2 157.43(8) . . ?
C3 Co1 S2 138.18(8) . . ?
C6 Co1 S2 117.86(8) . . ?
C5 Co1 S2 92.13(8) . . ?
N3 Co1 S1 93.10(6) . . ?
C4 Co1 S1 157.72(8) . . ?
C7 Co1 S1 93.06(8) . . ?
C3 Co1 S1 127.82(8) . . ?
C6 Co1 S1 92.38(8) . . ?
C5 Co1 S1 124.68(8) . . ?
S2 Co1 S1 94.00(3) . . ?
C1 S1 Co1 104.60(9) . . ?
C2 S2 C13 103.36(13) . . ?
C2 S2 Co1 107.28(10) . . ?
C13 S2 Co1 101.71(9) . . ?
O5 S3 O6 117.71(13) . . ?
O5 S3 N1 103.84(12) . . ?
O6 S3 N1 112.69(11) . . ?
O5 S3 C19 108.40(12) . . ?
O6 S3 C19 107.46(13) . . ?
N1 S3 C19 106.12(12) . . ?
N2 N1 S3 110.10(17) . . ?
N3 N2 N1 114.0(2) . . ?
N2 N3 C16 111.8(2) . . ?
N2 N3 Co1 129.51(17) . . ?
C16 N3 Co1 118.62(17) . . ?
C21 C22 C23 116.8(3) . . ?
C21 C22 C25 122.6(3) . . ?
C23 C22 C25 120.6(3) . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C1 B4 110.0(2) . . ?
C2 C1 B5 108.8(2) . . ?
B4 C1 B5 63.44(19) . . ?
C2 C1 B3 59.80(18) . . ?
B4 C1 B3 62.62(19) . . ?
B5 C1 B3 113.4(2) . . ?
C2 C1 B6 59.94(17) . . ?
B4 C1 B6 113.6(2) . . ?
B5 C1 B6 61.40(19) . . ?
B3 C1 B6 111.3(2) . . ?
C2 C1 S1 117.83(18) . . ?
B4 C1 S1 124.1(2) . . ?
B5 C1 S1 120.8(2) . . ?
B3 C1 S1 120.6(2) . . ?
B6 C1 S1 114.45(19) . . ?
C1 C2 B3 61.37(18) . . ?
C1 C2 B6 61.66(17) . . ?
B3 C2 B6 114.1(2) . . ?
C1 C2 B7 113.2(2) . . ?
B3 C2 B7 115.1(2) . . ?
B6 C2 B7 63.46(18) . . ?
C1 C2 B8 111.6(2) . . ?
B3 C2 B8 62.3(2) . . ?
B6 C2 B8 114.7(2) . . ?
B7 C2 B8 63.1(2) . . ?
C1 C2 S2 114.44(18) . . ?
B3 C2 S2 109.56(19) . . ?
B6 C2 S2 122.2(2) . . ?
B7 C2 S2 125.7(2) . . ?
B8 C2 S2 118.4(2) . . ?
C4 C3 C7 108.5(2) . . ?
C4 C3 C9 126.8(2) . . ?
C7 C3 C9 124.6(2) . . ?
C4 C3 Co1 70.09(15) . . ?
C7 C3 Co1 69.72(14) . . ?
C9 C3 Co1 129.10(18) . . ?
C3 C4 C5 108.2(2) . . ?
C3 C4 C10 125.2(3) . . ?
C5 C4 C10 126.2(3) . . ?
C3 C4 Co1 70.76(14) . . ?
C5 C4 Co1 71.34(15) . . ?
C10 C4 Co1 129.66(19) . . ?
C6 C5 C4 108.6(2) . . ?
C6 C5 C11 125.2(3) . . ?
C4 C5 C11 126.2(3) . . ?
C6 C5 Co1 70.48(15) . . ?
C4 C5 Co1 68.99(14) . . ?
C11 C5 Co1 129.26(19) . . ?
C5 C6 C7 107.8(2) . . ?
C5 C6 C12 127.7(3) . . ?
C7 C6 C12 124.2(3) . . ?
C5 C6 Co1 70.90(15) . . ?
C7 C6 Co1 68.91(14) . . ?
C12 C6 Co1 130.46(19) . . ?
C3 C7 C6 106.8(2) . . ?
C3 C7 C8 126.4(3) . . ?
C6 C7 C8 126.6(2) . . ?
C3 C7 Co1 70.30(14) . . ?
C6 C7 Co1 70.74(15) . . ?
C8 C7 Co1 127.79(18) . . ?
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 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C16 112.3(3) . . ?
C14 C13 S2 107.2(2) . . ?
C16 C13 S2 110.71(18) . . ?
C14 C13 H13 108.8 . . ?
C16 C13 H13 108.8 . . ?
S2 C13 H13 108.8 . . ?
O1 C14 O2 118.1(4) . . ?
O1 C14 C13 125.4(4) . . ?
O2 C14 C13 116.4(4) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C13 108.4(2) . . ?
N3 C16 C17 112.1(2) . . ?
C13 C16 C17 111.5(2) . . ?
N3 C16 H16 108.2 . . ?
C13 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
O4 C17 O3 133.2(4) . . ?
O4 C17 C16 113.5(3) . . ?
O3 C17 C16 113.3(4) . . ?
C24 C19 C20 119.5(3) . . ?
C24 C19 S3 118.8(2) . . ?
C20 C19 S3 121.5(2) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 123.0(3) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C2 B3 C1 58.83(17) . . ?
C2 B3 B9 104.6(3) . . ?
C1 B3 B9 105.9(2) . . ?
C2 B3 B8 59.5(2) . . ?
C1 B3 B8 107.4(3) . . ?
B9 B3 B8 59.1(2) . . ?
C2 B3 B4 105.5(2) . . ?
C1 B3 B4 58.01(18) . . ?
B9 B3 B4 61.6(2) . . ?
B8 B3 B4 109.4(3) . . ?
C2 B3 H3 124.0 . . ?
C1 B3 H3 123.3 . . ?
B9 B3 H3 123.0 . . ?
B8 B3 H3 121.1 . . ?
B4 B3 H3 121.5 . . ?
C1 B4 B10 104.5(3) . . ?
C1 B4 B3 59.37(18) . . ?
B10 B4 B3 106.2(3) . . ?
C1 B4 B5 58.36(18) . . ?
B10 B4 B5 59.4(2) . . ?
B3 B4 B5 106.8(3) . . ?
C1 B4 B9 104.4(3) . . ?
B10 B4 B9 59.5(2) . . ?
B3 B4 B9 58.4(2) . . ?
B5 B4 B9 106.4(3) . . ?
C1 B4 H4 124.2 . . ?
B10 B4 H4 123.0 . . ?
B3 B4 H4 122.5 . . ?
B5 B4 H4 122.4 . . ?
B9 B4 H4 123.3 . . ?
C1 B5 B6 60.28(18) . . ?
C1 B5 B11 106.0(3) . . ?
B6 B5 B11 59.5(2) . . ?
C1 B5 B10 104.9(2) . . ?
B6 B5 B10 107.8(3) . . ?
B11 B5 B10 60.2(2) . . ?
C1 B5 B4 58.20(17) . . ?
B6 B5 B4 108.5(2) . . ?
B11 B5 B4 108.3(3) . . ?
B10 B5 B4 60.0(2) . . ?
C1 B5 H5 124.0 . . ?
B6 B5 H5 121.2 . . ?
B11 B5 H5 122.0 . . ?
B10 B5 H5 122.5 . . ?
B4 B5 H5 121.5 . . ?
C2 B6 C1 58.39(16) . . ?
C2 B6 B11 104.4(2) . . ?
C1 B6 B11 105.2(3) . . ?
C2 B6 B5 105.1(2) . . ?
C1 B6 B5 58.32(18) . . ?
B11 B6 B5 60.5(2) . . ?
C2 B6 B7 58.40(17) . . ?
C1 B6 B7 106.5(2) . . ?
B11 B6 B7 60.6(2) . . ?
B5 B6 B7 109.5(3) . . ?
C2 B6 H6 124.6 . . ?
C1 B6 H6 123.7 . . ?
B11 B6 H6 122.9 . . ?
B5 B6 H6 121.7 . . ?
B7 B6 H6 121.1 . . ?
C2 B7 B12 102.7(3) . . ?
C2 B7 B11 102.4(3) . . ?
B12 B7 B11 59.1(2) . . ?
C2 B7 B8 58.65(19) . . ?
B12 B7 B8 58.9(2) . . ?
B11 B7 B8 106.2(3) . . ?
C2 B7 B6 58.15(18) . . ?
B12 B7 B6 105.3(3) . . ?
B11 B7 B6 58.26(19) . . ?
B8 B7 B6 106.8(3) . . ?
C2 B7 H7 125.6 . . ?
B12 B7 H7 123.9 . . ?
B11 B7 H7 123.9 . . ?
B8 B7 H7 122.0 . . ?
B6 B7 H7 122.8 . . ?
C2 B8 B9 104.4(3) . . ?
C2 B8 B12 103.2(3) . . ?
B9 B8 B12 60.2(2) . . ?
C2 B8 B3 58.27(19) . . ?
B9 B8 B3 60.1(2) . . ?
B12 B8 B3 107.2(3) . . ?
C2 B8 B7 58.28(19) . . ?
B9 B8 B7 108.9(3) . . ?
B12 B8 B7 59.9(2) . . ?
B3 B8 B7 107.8(3) . . ?
C2 B8 H8 125.7 . . ?
B9 B8 H8 121.8 . . ?
B12 B8 H8 123.1 . . ?
B3 B8 H8 121.8 . . ?
B7 B8 H8 121.1 . . ?
B8 B9 B12 60.5(2) . . ?
B8 B9 B3 60.9(2) . . ?
B12 B9 B3 108.1(3) . . ?
B8 B9 B10 109.0(3) . . ?
B12 B9 B10 60.1(2) . . ?
B3 B9 B10 107.2(3) . . ?
B8 B9 B4 109.5(3) . . ?
B12 B9 B4 107.9(3) . . ?
B3 B9 B4 59.9(2) . . ?
B10 B9 B4 59.3(2) . . ?
B8 B9 H9 120.3 . . ?
B12 B9 H9 121.7 . . ?
B3 B9 H9 121.9 . . ?
B10 B9 H9 122.0 . . ?
B4 B9 H9 121.6 . . ?
B5 B10 B12 107.7(3) . . ?
B5 B10 B11 59.9(2) . . ?
B12 B10 B11 59.6(2) . . ?
B5 B10 B4 60.6(2) . . ?
B12 B10 B4 108.5(3) . . ?
B11 B10 B4 108.6(3) . . ?
B5 B10 B9 108.6(3) . . ?
B12 B10 B9 59.0(2) . . ?
B11 B10 B9 107.0(3) . . ?
B4 B10 B9 61.1(2) . . ?
B5 B10 H10 121.4 . . ?
B12 B10 H10 122.2 . . ?
B11 B10 H10 122.2 . . ?
B4 B10 H10 120.6 . . ?
B9 B10 H10 121.8 . . ?
B6 B11 B12 108.2(3) . . ?
B6 B11 B5 60.0(2) . . ?
B12 B11 B5 108.2(3) . . ?
B6 B11 B10 108.0(3) . . ?
B12 B11 B10 60.1(2) . . ?
B5 B11 B10 59.9(2) . . ?
B6 B11 B7 61.1(2) . . ?
B12 B11 B7 60.0(2) . . ?
B5 B11 B7 109.5(3) . . ?
B10 B11 B7 108.9(3) . . ?
B6 B11 H11 121.5 . . ?
B12 B11 H11 121.8 . . ?
B5 B11 H11 121.3 . . ?
B10 B11 H11 121.7 . . ?
B7 B11 H11 120.6 . . ?
B9 B12 B8 59.3(2) . . ?
B9 B12 B11 109.1(3) . . ?
B8 B12 B11 109.4(3) . . ?
B9 B12 B10 60.8(2) . . ?
B8 B12 B10 108.7(3) . . ?
B11 B12 B10 60.3(2) . . ?
B9 B12 B7 109.2(3) . . ?
B8 B12 B7 61.2(2) . . ?
B11 B12 B7 60.9(2) . . ?
B10 B12 B7 109.7(3) . . ?
B9 B12 H12 121.4 . . ?
B8 B12 H12 121.4 . . ?
B11 B12 H12 120.9 . . ?
B10 B12 H12 121.0 . . ?
B7 B12 H12 120.4 . . ?
C14 O2 C15 121.4(4) . . ?
C17 O3 C18A 97.0(4) . . ?
C17 O4 C18B 95.9(4) . . ?
O3 C18A H18A 109.4 . . ?
O3 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
O3 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O3 C18A H18E 99.7 . . ?
H18A C18A H18E 119.6 . . ?
H18B C18A H18E 108.5 . . ?
H18C C18A H18E 11.5 . . ?
O3 C18A H18F 107.9 . . ?
H18A C18A H18F 127.3 . . ?
H18B C18A H18F 21.0 . . ?
H18C C18A H18F 91.2 . . ?
H18E C18A H18F 88.5 . . ?
O4 C18B H18B 113.9 . . ?
O4 C18B H18C 120.2 . . ?
H18B C18B H18C 83.9 . . ?
O4 C18B H18D 110.1 . . ?
H18B C18B H18D 117.0 . . ?
H18C C18B H18D 109.8 . . ?
O4 C18B H18E 108.3 . . ?
H18B C18B H18E 96.9 . . ?
H18C C18B H18E 14.7 . . ?
H18D C18B H18E 109.5 . . ?
O4 C18B H18F 110.0 . . ?
H18B C18B H18F 12.7 . . ?
H18C C18B H18F 96.2 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 1009705'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H34 B9 Co N0 O4 S2'
_chemical_formula_weight         534.79

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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'

_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                   9.4239(11)
_cell_length_b                   9.8236(11)
_cell_length_c                   15.0407(17)
_cell_angle_alpha                82.461(2)
_cell_angle_beta                 89.994(2)
_cell_angle_gamma                73.199(2)
_cell_volume                     1320.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4992
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.40

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10038
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5163
_reflns_number_gt                4429
_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. 
;

_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)+(0.0956P)²+0.2775P] where P=(Fo²+2Fc²)/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         5163
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.36998(4) 0.17550(3) 0.20072(2) 0.03579(14) Uani 1 1 d . . .
S1 S 0.42749(7) -0.00145(7) 0.31364(4) 0.03817(18) Uani 1 1 d . . .
S2 S 0.56958(7) 0.08530(7) 0.13013(4) 0.03934(18) Uani 1 1 d . . .
C1 C 0.6095(3) -0.1112(3) 0.29234(17) 0.0370(5) Uani 1 1 d . . .
O1 O 0.4515(2) -0.1933(2) 0.12181(16) 0.0603(6) Uani 1 1 d . . .
C16 C 0.3978(3) 0.0634(3) 0.09887(17) 0.0389(5) Uani 1 1 d . . .
H16 H 0.358(3) 0.127(3) 0.043(2) 0.047 Uiso 1 1 calc . . .
C17 C 0.3681(3) -0.0752(3) 0.09861(17) 0.0421(6) Uani 1 1 d . . .
C13 C 0.3167(3) -0.1247(3) 0.3126(2) 0.0498(7) Uani 1 1 d . . .
H13A H 0.2228 -0.0766 0.2803 0.060 Uiso 1 1 calc R . .
H13B H 0.3685 -0.2057 0.2828 0.060 Uiso 1 1 calc R . .
C2 C 0.6765(3) -0.0706(3) 0.20200(17) 0.0392(6) Uani 1 1 d . . .
C5 C 0.1689(3) 0.3242(3) 0.1635(2) 0.0525(7) Uani 1 1 d . . .
C11 C 0.0444(4) 0.3083(4) 0.1082(3) 0.0771(11) Uani 1 1 d . . .
H11A H 0.0753 0.2981 0.0480 0.116 Uiso 1 1 calc R . .
H11B H -0.0396 0.3919 0.1074 0.116 Uiso 1 1 calc R . .
H11C H 0.0174 0.2249 0.1336 0.116 Uiso 1 1 calc R . .
C4 C 0.2875(4) 0.3761(3) 0.13183(19) 0.0511(7) Uani 1 1 d . . .
B9 B 0.7883(4) -0.2044(4) 0.1626(3) 0.0537(8) Uani 1 1 d . . .
B3 B 0.7371(4) -0.0165(4) 0.2977(2) 0.0501(8) Uani 1 1 d . . .
C3 C 0.3761(4) 0.3855(3) 0.2075(2) 0.0579(8) Uani 1 1 d . . .
B7 B 0.8597(4) -0.3185(4) 0.3482(3) 0.0623(10) Uani 1 1 d . . .
B4 B 0.7414(4) -0.1617(4) 0.3806(2) 0.0544(8) Uani 1 1 d . . .
B10 B 0.8618(4) -0.0822(4) 0.2147(3) 0.0561(9) Uani 1 1 d . . .
C9 C 0.5091(5) 0.4390(4) 0.2033(3) 0.0880(13) Uani 1 1 d . . .
H9A H 0.5701 0.4001 0.2570 0.132 Uiso 1 1 calc R . .
H9B H 0.4780 0.5419 0.1981 0.132 Uiso 1 1 calc R . .
H9C H 0.5647 0.4096 0.1521 0.132 Uiso 1 1 calc R . .
B11 B 0.9042(4) -0.1518(5) 0.3278(3) 0.0652(10) Uani 1 1 d . . .
O2 O 0.2295(2) -0.0513(2) 0.06700(15) 0.0550(5) Uani 1 1 d . . .
O4 O 0.2821(3) -0.3079(3) 0.4178(2) 0.0894(9) Uani 1 1 d . . .
C6 C 0.1867(4) 0.2953(3) 0.2594(2) 0.0572(8) Uani 1 1 d . . .
C7 C 0.3142(4) 0.3360(3) 0.2855(2) 0.0622(9) Uani 1 1 d . . .
B8 B 0.7988(4) -0.3592(4) 0.2472(3) 0.0637(10) Uani 1 1 d . . .
C18 C 0.1840(4) -0.1761(4) 0.0559(3) 0.0696(9) Uani 1 1 d . . .
H18A H 0.1974 -0.2381 0.1120 0.104 Uiso 1 1 calc R . .
H18B H 0.2431 -0.2264 0.0117 0.104 Uiso 1 1 calc R . .
H18C H 0.0814 -0.1469 0.0364 0.104 Uiso 1 1 calc R . .
C14 C 0.2890(4) -0.1781(5) 0.4121(3) 0.0747(11) Uani 1 1 d . . .
C10 C 0.3122(5) 0.4251(3) 0.0361(2) 0.0704(10) Uani 1 1 d . . .
H10A H 0.2560 0.5239 0.0203 0.106 Uiso 1 1 calc R . .
H10B H 0.2809 0.3675 -0.0022 0.106 Uiso 1 1 calc R . .
H10C H 0.4158 0.4154 0.0289 0.106 Uiso 1 1 calc R . .
B5 B 0.6669(4) -0.2817(4) 0.3267(3) 0.0522(8) Uani 1 1 d . . .
C12 C 0.0836(5) 0.2445(4) 0.3219(3) 0.0882(13) Uani 1 1 d . . .
H12A H 0.0260 0.1990 0.2899 0.132 Uiso 1 1 calc R . .
H12B H 0.0185 0.3249 0.3456 0.132 Uiso 1 1 calc R . .
H12C H 0.1401 0.1770 0.3702 0.132 Uiso 1 1 calc R . .
B12 B 0.9371(4) -0.2682(4) 0.2430(3) 0.0640(10) Uani 1 1 d . . .
O3 O 0.2690(7) -0.1058(6) 0.4677(3) 0.173(2) Uani 1 1 d . . .
C8 C 0.3679(7) 0.3278(5) 0.3813(3) 0.1013(16) Uani 1 1 d . . .
H8A H 0.3465 0.4230 0.3973 0.152 Uiso 1 1 calc R . .
H8B H 0.4730 0.2824 0.3868 0.152 Uiso 1 1 calc R . .
H8C H 0.3184 0.2728 0.4207 0.152 Uiso 1 1 calc R . .
C15 C 0.2326(7) -0.3524(7) 0.5093(4) 0.136(2) Uani 1 1 d . . .
H15A H 0.2098 -0.2724 0.5427 0.203 Uiso 1 1 calc R . .
H15B H 0.3105 -0.4298 0.5405 0.203 Uiso 1 1 calc R . .
H15C H 0.1458 -0.3834 0.5031 0.203 Uiso 1 1 calc R . .
H3 H 0.686(3) 0.095(3) 0.311(2) 0.057(9) Uiso 1 1 d . . .
H5 H 0.595(3) -0.343(3) 0.3630(18) 0.044(7) Uiso 1 1 d . . .
H7 H 0.921(3) -0.407(3) 0.398(2) 0.050(8) Uiso 1 1 d . . .
H4 H 0.703(4) -0.138(4) 0.446(2) 0.065(10) Uiso 1 1 d . . .
H9 H 0.799(4) -0.213(3) 0.090(2) 0.064(9) Uiso 1 1 d . . .
H10 H 0.908(3) -0.010(3) 0.183(2) 0.052(8) Uiso 1 1 d . . .
H8 H 0.823(4) -0.476(4) 0.236(2) 0.073(10) Uiso 1 1 d . . .
H11 H 0.986(5) -0.128(5) 0.361(3) 0.113(15) Uiso 1 1 d . . .
H12 H 1.047(4) -0.322(4) 0.228(2) 0.069(10) Uiso 1 1 d . . .
H6 H 0.682(5) -0.295(5) 0.211(3) 0.100(13) Uiso 1 1 d . . .


_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 C16 1.976(3) . ?
Co1 C4 2.034(3) . ?
Co1 C5 2.055(3) . ?
Co1 C6 2.060(3) . ?
Co1 C3 2.095(3) . ?
Co1 C7 2.107(3) . ?
Co1 S2 2.1757(7) . ?
Co1 S1 2.2092(7) . ?
S1 C1 1.797(3) . ?
S1 C13 1.815(3) . ?
S2 C16 1.765(3) . ?
S2 C2 1.790(3) . ?
C1 C2 1.552(4) . ?
C1 B5 1.617(4) . ?
C1 B3 1.728(4) . ?
C1 B4 1.739(4) . ?
O1 C17 1.205(3) . ?
C16 C17 1.468(4) . ?
C16 H16 0.98(3) . ?
C17 O2 1.335(3) . ?
C13 C14 1.567(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C2 B9 1.611(4) . ?
C2 B10 1.725(4) . ?
C2 B3 1.748(4) . ?
C5 C4 1.415(4) . ?
C5 C6 1.432(4) . ?
C5 C11 1.495(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C4 C3 1.439(4) . ?
C4 C10 1.497(4) . ?
B9 B12 1.766(5) . ?
B9 B10 1.806(6) . ?
B9 B8 1.830(6) . ?
B9 H9 1.10(3) . ?
B9 H6 1.64(4) . ?
B3 B11 1.756(5) . ?
B3 B4 1.759(5) . ?
B3 B10 1.769(5) . ?
B3 H3 1.11(3) . ?
C3 C7 1.403(5) . ?
C3 C9 1.491(5) . ?
B7 B4 1.748(6) . ?
B7 B8 1.758(6) . ?
B7 B5 1.768(5) . ?
B7 B11 1.794(6) . ?
B7 B12 1.812(6) . ?
B7 H7 1.09(3) . ?
B4 B11 1.749(5) . ?
B4 B5 1.808(5) . ?
B4 H4 1.07(3) . ?
B10 B11 1.749(6) . ?
B10 B12 1.752(5) . ?
B10 H10 1.01(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
B11 B12 1.791(7) . ?
B11 H11 1.01(5) . ?
O2 C18 1.439(4) . ?
O4 C14 1.286(5) . ?
O4 C15 1.504(5) . ?
C6 C7 1.441(5) . ?
C6 C12 1.495(5) . ?
C7 C8 1.511(5) . ?
B8 B12 1.778(6) . ?
B8 B5 1.802(6) . ?
B8 H8 1.14(4) . ?
B8 H6 1.19(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C14 O3 1.148(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B5 H5 1.12(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
B12 H12 1.06(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
C16 Co1 C4 99.09(11) . . ?
C16 Co1 C5 100.61(12) . . ?
C4 Co1 C5 40.47(13) . . ?
C16 Co1 C6 133.96(13) . . ?
C4 Co1 C6 68.03(12) . . ?
C5 Co1 C6 40.73(12) . . ?
C16 Co1 C3 130.74(12) . . ?
C4 Co1 C3 40.76(12) . . ?
C5 Co1 C3 68.05(13) . . ?
C6 Co1 C3 67.35(14) . . ?
C16 Co1 C7 166.22(12) . . ?
C4 Co1 C7 67.29(12) . . ?
C5 Co1 C7 67.91(13) . . ?
C6 Co1 C7 40.46(14) . . ?
C3 Co1 C7 39.01(13) . . ?
C16 Co1 S2 50.03(8) . . ?
C4 Co1 S2 102.95(9) . . ?
C5 Co1 S2 134.32(9) . . ?
C6 Co1 S2 169.89(9) . . ?
C3 Co1 S2 102.93(10) . . ?
C7 Co1 S2 132.83(11) . . ?
C16 Co1 S1 99.84(8) . . ?
C4 Co1 S1 160.30(9) . . ?
C5 Co1 S1 129.41(9) . . ?
C6 Co1 S1 94.68(9) . . ?
C3 Co1 S1 124.94(9) . . ?
C7 Co1 S1 93.54(9) . . ?
S2 Co1 S1 93.37(3) . . ?
C1 S1 C13 102.45(13) . . ?
C1 S1 Co1 105.51(8) . . ?
C13 S1 Co1 113.24(10) . . ?
C16 S2 C2 110.25(12) . . ?
C16 S2 Co1 59.09(8) . . ?
C2 S2 Co1 106.44(9) . . ?
C2 C1 B5 112.2(2) . . ?
C2 C1 B3 64.15(17) . . ?
B5 C1 B3 116.7(2) . . ?
C2 C1 B4 111.9(2) . . ?
B5 C1 B4 65.1(2) . . ?
B3 C1 B4 60.96(18) . . ?
C2 C1 S1 116.99(17) . . ?
B5 C1 S1 122.6(2) . . ?
B3 C1 S1 110.18(19) . . ?
B4 C1 S1 117.5(2) . . ?
C17 C16 S2 125.0(2) . . ?
C17 C16 Co1 125.68(19) . . ?
S2 C16 Co1 70.88(10) . . ?
C17 C16 H16 110.0(17) . . ?
S2 C16 H16 110.0(17) . . ?
Co1 C16 H16 110.0(17) . . ?
O1 C17 O2 123.6(2) . . ?
O1 C17 C16 127.7(3) . . ?
O2 C17 C16 108.7(2) . . ?
C14 C13 S1 108.4(2) . . ?
C14 C13 H13A 110.0 . . ?
S1 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
S1 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C1 C2 B9 114.4(2) . . ?
C1 C2 B10 112.1(2) . . ?
B9 C2 B10 65.5(2) . . ?
C1 C2 B3 62.82(17) . . ?
B9 C2 B3 117.4(2) . . ?
B10 C2 B3 61.2(2) . . ?
C1 C2 S2 117.36(18) . . ?
B9 C2 S2 121.8(2) . . ?
B10 C2 S2 114.51(18) . . ?
B3 C2 S2 108.76(18) . . ?
C4 C5 C6 107.1(3) . . ?
C4 C5 C11 126.7(3) . . ?
C6 C5 C11 126.1(3) . . ?
C4 C5 Co1 68.99(16) . . ?
C6 C5 Co1 69.82(16) . . ?
C11 C5 Co1 128.3(2) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C4 C3 108.9(3) . . ?
C5 C4 C10 126.4(3) . . ?
C3 C4 C10 124.5(3) . . ?
C5 C4 Co1 70.54(16) . . ?
C3 C4 Co1 71.89(16) . . ?
C10 C4 Co1 127.3(2) . . ?
C2 B9 B12 104.2(3) . . ?
C2 B9 B10 60.32(19) . . ?
B12 B9 B10 58.7(2) . . ?
C2 B9 B8 104.7(3) . . ?
B12 B9 B8 59.2(2) . . ?
B10 B9 B8 107.3(3) . . ?
C2 B9 H9 123.8(17) . . ?
B12 B9 H9 124.4(18) . . ?
B10 B9 H9 121.5(17) . . ?
B8 B9 H9 122.9(17) . . ?
C2 B9 H6 84.0(16) . . ?
B12 B9 H6 96.8(16) . . ?
B10 B9 H6 124.8(16) . . ?
B8 B9 H6 39.7(16) . . ?
H9 B9 H6 113(2) . . ?
C1 B3 C2 53.03(15) . . ?
C1 B3 B11 103.3(2) . . ?
C2 B3 B11 102.2(3) . . ?
C1 B3 B4 59.82(17) . . ?
C2 B3 B4 102.2(2) . . ?
B11 B3 B4 59.7(2) . . ?
C1 B3 B10 102.2(2) . . ?
C2 B3 B10 58.75(19) . . ?
B11 B3 B10 59.5(2) . . ?
B4 B3 B10 107.8(3) . . ?
C1 B3 H3 112.8(16) . . ?
C2 B3 H3 118.5(16) . . ?
B11 B3 H3 136.5(16) . . ?
B4 B3 H3 120.1(17) . . ?
B10 B3 H3 130.1(17) . . ?
C7 C3 C4 107.7(3) . . ?
C7 C3 C9 126.3(3) . . ?
C4 C3 C9 126.0(3) . . ?
C7 C3 Co1 70.93(17) . . ?
C4 C3 Co1 67.34(15) . . ?
C9 C3 Co1 127.4(3) . . ?
B4 B7 B8 112.5(2) . . ?
B4 B7 B5 61.9(2) . . ?
B8 B7 B5 61.5(2) . . ?
B4 B7 B11 59.2(2) . . ?
B8 B7 B11 109.6(3) . . ?
B5 B7 B11 107.8(2) . . ?
B4 B7 B12 107.3(3) . . ?
B8 B7 B12 59.7(2) . . ?
B5 B7 B12 106.6(3) . . ?
B11 B7 B12 59.5(2) . . ?
B4 B7 H7 121.0(16) . . ?
B8 B7 H7 118.3(16) . . ?
B5 B7 H7 121.6(16) . . ?
B11 B7 H7 122.5(16) . . ?
B12 B7 H7 122.8(16) . . ?
C1 B4 B7 100.5(3) . . ?
C1 B4 B11 103.1(2) . . ?
B7 B4 B11 61.7(2) . . ?
C1 B4 B3 59.22(17) . . ?
B7 B4 B3 108.9(3) . . ?
B11 B4 B3 60.1(2) . . ?
C1 B4 B5 54.21(17) . . ?
B7 B4 B5 59.6(2) . . ?
B11 B4 B5 108.0(3) . . ?
B3 B4 B5 106.0(2) . . ?
C1 B4 H4 117.0(18) . . ?
B7 B4 H4 130.3(19) . . ?
B11 B4 H4 130.7(18) . . ?
B3 B4 H4 117.8(18) . . ?
B5 B4 H4 118.2(18) . . ?
C2 B10 B11 103.4(2) . . ?
C2 B10 B12 100.1(2) . . ?
B11 B10 B12 61.5(3) . . ?
C2 B10 B3 60.03(18) . . ?
B11 B10 B3 59.9(2) . . ?
B12 B10 B3 108.7(3) . . ?
C2 B10 B9 54.21(17) . . ?
B11 B10 B9 108.3(3) . . ?
B12 B10 B9 59.5(2) . . ?
B3 B10 B9 106.8(2) . . ?
C2 B10 H10 123.4(18) . . ?
B11 B10 H10 121.9(18) . . ?
B12 B10 H10 129.5(17) . . ?
B3 B10 H10 114.4(17) . . ?
B9 B10 H10 126.0(18) . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B10 B11 B4 109.2(2) . . ?
B10 B11 B3 60.6(2) . . ?
B4 B11 B3 60.2(2) . . ?
B10 B11 B12 59.3(2) . . ?
B4 B11 B12 108.3(3) . . ?
B3 B11 B12 107.5(3) . . ?
B10 B11 B7 108.1(3) . . ?
B4 B11 B7 59.1(2) . . ?
B3 B11 B7 107.0(2) . . ?
B12 B11 B7 60.7(2) . . ?
B10 B11 H11 120(3) . . ?
B4 B11 H11 121(3) . . ?
B3 B11 H11 119(3) . . ?
B12 B11 H11 124(3) . . ?
B7 B11 H11 125(3) . . ?
C17 O2 C18 116.5(2) . . ?
C14 O4 C15 109.7(4) . . ?
C5 C6 C7 108.0(3) . . ?
C5 C6 C12 126.1(4) . . ?
C7 C6 C12 125.7(3) . . ?
C5 C6 Co1 69.45(16) . . ?
C7 C6 Co1 71.52(18) . . ?
C12 C6 Co1 128.7(2) . . ?
C3 C7 C6 108.2(3) . . ?
C3 C7 C8 126.9(4) . . ?
C6 C7 C8 124.9(4) . . ?
C3 C7 Co1 70.06(17) . . ?
C6 C7 Co1 68.02(16) . . ?
C8 C7 Co1 128.3(3) . . ?
B7 B8 B12 61.7(2) . . ?
B7 B8 B5 59.6(2) . . ?
B12 B8 B5 106.6(3) . . ?
B7 B8 B9 106.4(3) . . ?
B12 B8 B9 58.6(2) . . ?
B5 B8 B9 102.2(2) . . ?
B7 B8 H8 119.4(18) . . ?
B12 B8 H8 122.9(18) . . ?
B5 B8 H8 122.2(18) . . ?
B9 B8 H8 127.3(18) . . ?
B7 B8 H6 122(2) . . ?
B12 B8 H6 117(2) . . ?
B5 B8 H6 68(2) . . ?
B9 B8 H6 61(2) . . ?
H8 B8 H6 108(3) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C14 O4 127.4(4) . . ?
O3 C14 C13 123.2(4) . . ?
O4 C14 C13 109.2(4) . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 B5 B7 104.7(2) . . ?
C1 B5 B8 106.4(2) . . ?
B7 B5 B8 59.0(2) . . ?
C1 B5 B4 60.72(19) . . ?
B7 B5 B4 58.5(2) . . ?
B8 B5 B4 107.7(3) . . ?
C1 B5 H5 123.0(15) . . ?
B7 B5 H5 124.8(15) . . ?
B8 B5 H5 121.8(14) . . ?
B4 B5 H5 121.8(14) . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
B10 B12 B9 61.8(2) . . ?
B10 B12 B8 112.1(3) . . ?
B9 B12 B8 62.2(2) . . ?
B10 B12 B11 59.1(2) . . ?
B9 B12 B11 108.2(3) . . ?
B8 B12 B11 108.8(3) . . ?
B10 B12 B7 107.2(3) . . ?
B9 B12 B7 106.8(2) . . ?
B8 B12 B7 58.6(2) . . ?
B11 B12 B7 59.7(2) . . ?
B10 B12 H12 121.9(19) . . ?
B9 B12 H12 123.8(19) . . ?
B8 B12 H12 119.7(19) . . ?
B11 B12 H12 120.2(19) . . ?
B7 B12 H12 120.8(19) . . ?
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 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 Co1 S1 C1 55.16(12) . . . . ?
C4 Co1 S1 C1 -141.0(3) . . . . ?
C5 Co1 S1 C1 167.76(14) . . . . ?
C6 Co1 S1 C1 -168.70(13) . . . . ?
C3 Co1 S1 C1 -103.16(15) . . . . ?
C7 Co1 S1 C1 -128.15(14) . . . . ?
S2 Co1 S1 C1 5.17(9) . . . . ?
C16 Co1 S1 C13 -56.11(14) . . . . ?
C4 Co1 S1 C13 107.7(3) . . . . ?
C5 Co1 S1 C13 56.50(16) . . . . ?
C6 Co1 S1 C13 80.04(15) . . . . ?
C3 Co1 S1 C13 145.57(17) . . . . ?
C7 Co1 S1 C13 120.59(16) . . . . ?
S2 Co1 S1 C13 -106.10(12) . . . . ?
C4 Co1 S2 C16 -91.08(13) . . . . ?
C5 Co1 S2 C16 -61.12(16) . . . . ?
C6 Co1 S2 C16 -117.3(6) . . . . ?
C3 Co1 S2 C16 -132.95(13) . . . . ?
C7 Co1 S2 C16 -161.99(16) . . . . ?
S1 Co1 S2 C16 100.03(10) . . . . ?
C16 Co1 S2 C2 -104.12(13) . . . . ?
C4 Co1 S2 C2 164.80(13) . . . . ?
C5 Co1 S2 C2 -165.24(15) . . . . ?
C6 Co1 S2 C2 138.6(6) . . . . ?
C3 Co1 S2 C2 122.93(13) . . . . ?
C7 Co1 S2 C2 93.89(15) . . . . ?
S1 Co1 S2 C2 -4.09(9) . . . . ?
C13 S1 C1 C2 113.4(2) . . . . ?
Co1 S1 C1 C2 -5.3(2) . . . . ?
C13 S1 C1 B5 -32.5(3) . . . . ?
Co1 S1 C1 B5 -151.3(2) . . . . ?
C13 S1 C1 B3 -176.11(18) . . . . ?
Co1 S1 C1 B3 65.16(18) . . . . ?
C13 S1 C1 B4 -109.2(2) . . . . ?
Co1 S1 C1 B4 132.10(18) . . . . ?
C2 S2 C16 C17 -23.2(3) . . . . ?
Co1 S2 C16 C17 -120.7(2) . . . . ?
C2 S2 C16 Co1 97.51(11) . . . . ?
C4 Co1 C16 C17 -140.8(2) . . . . ?
C5 Co1 C16 C17 -99.7(2) . . . . ?
C6 Co1 C16 C17 -72.6(3) . . . . ?
C3 Co1 C16 C17 -169.8(2) . . . . ?
C7 Co1 C16 C17 -132.2(5) . . . . ?
S2 Co1 C16 C17 119.9(3) . . . . ?
S1 Co1 C16 C17 33.8(2) . . . . ?
C4 Co1 C16 S2 99.33(12) . . . . ?
C5 Co1 C16 S2 140.41(11) . . . . ?
C6 Co1 C16 S2 167.48(12) . . . . ?
C3 Co1 C16 S2 70.32(17) . . . . ?
C7 Co1 C16 S2 107.9(5) . . . . ?
S1 Co1 C16 S2 -86.12(7) . . . . ?
S2 C16 C17 O1 2.7(4) . . . . ?
Co1 C16 C17 O1 -87.9(3) . . . . ?
S2 C16 C17 O2 -176.88(19) . . . . ?
Co1 C16 C17 O2 92.5(3) . . . . ?
C1 S1 C13 C14 101.9(2) . . . . ?
Co1 S1 C13 C14 -145.0(2) . . . . ?
B5 C1 C2 B9 -0.4(3) . . . . ?
B3 C1 C2 B9 109.6(3) . . . . ?
B4 C1 C2 B9 70.5(3) . . . . ?
S1 C1 C2 B9 -149.8(2) . . . . ?
B5 C1 C2 B10 -72.5(3) . . . . ?
B3 C1 C2 B10 37.5(2) . . . . ?
B4 C1 C2 B10 -1.6(3) . . . . ?
S1 C1 C2 B10 138.1(2) . . . . ?
B5 C1 C2 B3 -110.0(3) . . . . ?
B4 C1 C2 B3 -39.1(2) . . . . ?
S1 C1 C2 B3 100.6(2) . . . . ?
B5 C1 C2 S2 151.8(2) . . . . ?
B3 C1 C2 S2 -98.1(2) . . . . ?
B4 C1 C2 S2 -137.3(2) . . . . ?
S1 C1 C2 S2 2.4(3) . . . . ?
C16 S2 C2 C1 -60.7(2) . . . . ?
Co1 S2 C2 C1 1.8(2) . . . . ?
C16 S2 C2 B9 89.4(2) . . . . ?
Co1 S2 C2 B9 151.9(2) . . . . ?
C16 S2 C2 B10 164.7(2) . . . . ?
Co1 S2 C2 B10 -132.8(2) . . . . ?
C16 S2 C2 B3 -129.13(17) . . . . ?
Co1 S2 C2 B3 -66.64(17) . . . . ?
C16 Co1 C5 C4 -91.62(18) . . . . ?
C6 Co1 C5 C4 118.5(3) . . . . ?
C3 Co1 C5 C4 38.21(18) . . . . ?
C7 Co1 C5 C4 80.43(19) . . . . ?
S2 Co1 C5 C4 -48.6(2) . . . . ?
S1 Co1 C5 C4 156.11(14) . . . . ?
C16 Co1 C5 C6 149.86(19) . . . . ?
C4 Co1 C5 C6 -118.5(3) . . . . ?
C3 Co1 C5 C6 -80.3(2) . . . . ?
C7 Co1 C5 C6 -38.09(19) . . . . ?
S2 Co1 C5 C6 -167.08(15) . . . . ?
S1 Co1 C5 C6 37.6(2) . . . . ?
C16 Co1 C5 C11 29.2(3) . . . . ?
C4 Co1 C5 C11 120.8(4) . . . . ?
C6 Co1 C5 C11 -120.7(4) . . . . ?
C3 Co1 C5 C11 159.0(4) . . . . ?
C7 Co1 C5 C11 -158.8(4) . . . . ?
S2 Co1 C5 C11 72.2(4) . . . . ?
S1 Co1 C5 C11 -83.1(3) . . . . ?
C6 C5 C4 C3 -2.3(3) . . . . ?
C11 C5 C4 C3 175.2(3) . . . . ?
Co1 C5 C4 C3 -62.0(2) . . . . ?
C6 C5 C4 C10 -177.8(3) . . . . ?
C11 C5 C4 C10 -0.2(5) . . . . ?
Co1 C5 C4 C10 122.6(3) . . . . ?
C6 C5 C4 Co1 59.65(19) . . . . ?
C11 C5 C4 Co1 -122.8(3) . . . . ?
C16 Co1 C4 C5 95.72(18) . . . . ?
C6 Co1 C4 C5 -38.19(19) . . . . ?
C3 Co1 C4 C5 -118.5(3) . . . . ?
C7 Co1 C4 C5 -82.1(2) . . . . ?
S2 Co1 C4 C5 146.61(16) . . . . ?
S1 Co1 C4 C5 -68.2(3) . . . . ?
C16 Co1 C4 C3 -145.8(2) . . . . ?
C5 Co1 C4 C3 118.5(3) . . . . ?
C6 Co1 C4 C3 80.3(2) . . . . ?
C7 Co1 C4 C3 36.4(2) . . . . ?
S2 Co1 C4 C3 -94.86(19) . . . . ?
S1 Co1 C4 C3 50.4(4) . . . . ?
C16 Co1 C4 C10 -25.7(3) . . . . ?
C5 Co1 C4 C10 -121.5(4) . . . . ?
C6 Co1 C4 C10 -159.6(3) . . . . ?
C3 Co1 C4 C10 120.0(4) . . . . ?
C7 Co1 C4 C10 156.5(4) . . . . ?
S2 Co1 C4 C10 25.2(3) . . . . ?
S1 Co1 C4 C10 170.4(2) . . . . ?
C1 C2 B9 B12 -63.9(3) . . . . ?
B10 C2 B9 B12 40.5(2) . . . . ?
B3 C2 B9 B12 6.8(3) . . . . ?
S2 C2 B9 B12 145.2(2) . . . . ?
C1 C2 B9 B10 -104.4(2) . . . . ?
B3 C2 B9 B10 -33.6(2) . . . . ?
S2 C2 B9 B10 104.7(2) . . . . ?
C1 C2 B9 B8 -2.5(3) . . . . ?
B10 C2 B9 B8 101.8(3) . . . . ?
B3 C2 B9 B8 68.2(3) . . . . ?
S2 C2 B9 B8 -153.5(2) . . . . ?
B5 C1 B3 C2 103.0(3) . . . . ?
B4 C1 B3 C2 137.9(2) . . . . ?
S1 C1 B3 C2 -111.05(19) . . . . ?
C2 C1 B3 B11 -95.4(3) . . . . ?
B5 C1 B3 B11 7.6(4) . . . . ?
B4 C1 B3 B11 42.6(3) . . . . ?
S1 C1 B3 B11 153.6(2) . . . . ?
C2 C1 B3 B4 -137.9(2) . . . . ?
B5 C1 B3 B4 -34.9(3) . . . . ?
S1 C1 B3 B4 111.0(2) . . . . ?
C2 C1 B3 B10 -34.2(2) . . . . ?
B5 C1 B3 B10 68.8(3) . . . . ?
B4 C1 B3 B10 103.7(3) . . . . ?
S1 C1 B3 B10 -145.3(2) . . . . ?
B9 C2 B3 C1 -104.9(3) . . . . ?
B10 C2 B3 C1 -139.9(2) . . . . ?
S2 C2 B3 C1 111.80(19) . . . . ?
C1 C2 B3 B11 97.5(2) . . . . ?
B9 C2 B3 B11 -7.3(3) . . . . ?
B10 C2 B3 B11 -42.4(2) . . . . ?
S2 C2 B3 B11 -150.7(2) . . . . ?
C1 C2 B3 B4 36.3(2) . . . . ?
B9 C2 B3 B4 -68.5(3) . . . . ?
B10 C2 B3 B4 -103.6(3) . . . . ?
S2 C2 B3 B4 148.1(2) . . . . ?
C1 C2 B3 B10 139.9(2) . . . . ?
B9 C2 B3 B10 35.1(3) . . . . ?
S2 C2 B3 B10 -108.3(2) . . . . ?
C5 C4 C3 C7 1.4(3) . . . . ?
C10 C4 C3 C7 177.0(3) . . . . ?
Co1 C4 C3 C7 -59.7(2) . . . . ?
C5 C4 C3 C9 -178.2(3) . . . . ?
C10 C4 C3 C9 -2.7(5) . . . . ?
Co1 C4 C3 C9 120.6(3) . . . . ?
C5 C4 C3 Co1 61.14(19) . . . . ?
C10 C4 C3 Co1 -123.3(3) . . . . ?
C16 Co1 C3 C7 166.7(2) . . . . ?
C4 Co1 C3 C7 119.5(3) . . . . ?
C5 Co1 C3 C7 81.6(2) . . . . ?
C6 Co1 C3 C7 37.4(2) . . . . ?
S2 Co1 C3 C7 -145.57(19) . . . . ?
S1 Co1 C3 C7 -42.0(2) . . . . ?
C16 Co1 C3 C4 47.2(3) . . . . ?
C5 Co1 C3 C4 -37.94(19) . . . . ?
C6 Co1 C3 C4 -82.1(2) . . . . ?
C7 Co1 C3 C4 -119.5(3) . . . . ?
S2 Co1 C3 C4 94.93(18) . . . . ?
S1 Co1 C3 C4 -161.54(15) . . . . ?
C16 Co1 C3 C9 -71.7(4) . . . . ?
C4 Co1 C3 C9 -118.9(4) . . . . ?
C5 Co1 C3 C9 -156.8(3) . . . . ?
C6 Co1 C3 C9 159.0(4) . . . . ?
C7 Co1 C3 C9 121.6(4) . . . . ?
S2 Co1 C3 C9 -23.9(3) . . . . ?
S1 Co1 C3 C9 79.6(3) . . . . ?
C2 C1 B4 B7 -65.4(3) . . . . ?
B5 C1 B4 B7 39.8(2) . . . . ?
B3 C1 B4 B7 -105.9(3) . . . . ?
S1 C1 B4 B7 155.2(2) . . . . ?
C2 C1 B4 B11 -2.2(3) . . . . ?
B5 C1 B4 B11 103.0(3) . . . . ?
B3 C1 B4 B11 -42.7(3) . . . . ?
S1 C1 B4 B11 -141.7(2) . . . . ?
C2 C1 B4 B3 40.5(2) . . . . ?
B5 C1 B4 B3 145.7(3) . . . . ?
S1 C1 B4 B3 -99.0(2) . . . . ?
C2 C1 B4 B5 -105.2(3) . . . . ?
B3 C1 B4 B5 -145.7(3) . . . . ?
S1 C1 B4 B5 115.4(2) . . . . ?
B8 B7 B4 C1 -0.9(3) . . . . ?
B5 B7 B4 C1 -37.0(2) . . . . ?
B11 B7 B4 C1 99.3(3) . . . . ?
B12 B7 B4 C1 62.9(3) . . . . ?
B8 B7 B4 B11 -100.2(3) . . . . ?
B5 B7 B4 B11 -136.3(3) . . . . ?
B12 B7 B4 B11 -36.4(3) . . . . ?
B8 B7 B4 B3 -61.7(3) . . . . ?
B5 B7 B4 B3 -97.9(3) . . . . ?
B11 B7 B4 B3 38.4(2) . . . . ?
B12 B7 B4 B3 2.0(3) . . . . ?
B8 B7 B4 B5 36.1(3) . . . . ?
B11 B7 B4 B5 136.3(3) . . . . ?
B12 B7 B4 B5 99.9(3) . . . . ?
C2 B3 B4 C1 -33.19(19) . . . . ?
B11 B3 B4 C1 -130.3(3) . . . . ?
B10 B3 B4 C1 -94.0(2) . . . . ?
C1 B3 B4 B7 91.2(3) . . . . ?
C2 B3 B4 B7 58.0(3) . . . . ?
B11 B3 B4 B7 -39.1(3) . . . . ?
B10 B3 B4 B7 -2.8(3) . . . . ?
C1 B3 B4 B11 130.3(3) . . . . ?
C2 B3 B4 B11 97.1(3) . . . . ?
B10 B3 B4 B11 36.3(3) . . . . ?
C1 B3 B4 B5 28.4(2) . . . . ?
C2 B3 B4 B5 -4.8(3) . . . . ?
B11 B3 B4 B5 -101.9(3) . . . . ?
B10 B3 B4 B5 -65.5(3) . . . . ?
C1 C2 B10 B11 4.7(3) . . . . ?
B9 C2 B10 B11 -103.0(3) . . . . ?
B3 C2 B10 B11 42.9(3) . . . . ?
S2 C2 B10 B11 141.7(2) . . . . ?
C1 C2 B10 B12 67.6(3) . . . . ?
B9 C2 B10 B12 -40.1(3) . . . . ?
B3 C2 B10 B12 105.8(3) . . . . ?
S2 C2 B10 B12 -155.4(2) . . . . ?
C1 C2 B10 B3 -38.2(2) . . . . ?
B9 C2 B10 B3 -145.9(3) . . . . ?
S2 C2 B10 B3 98.8(2) . . . . ?
C1 C2 B10 B9 107.7(3) . . . . ?
B3 C2 B10 B9 145.9(3) . . . . ?
S2 C2 B10 B9 -115.3(2) . . . . ?
C1 B3 B10 C2 31.73(18) . . . . ?
B11 B3 B10 C2 130.1(3) . . . . ?
B4 B3 B10 C2 93.6(2) . . . . ?
C1 B3 B10 B11 -98.4(3) . . . . ?
C2 B3 B10 B11 -130.1(3) . . . . ?
B4 B3 B10 B11 -36.4(3) . . . . ?
C1 B3 B10 B12 -59.4(3) . . . . ?
C2 B3 B10 B12 -91.1(3) . . . . ?
B11 B3 B10 B12 39.0(3) . . . . ?
B4 B3 B10 B12 2.5(3) . . . . ?
C1 B3 B10 B9 3.3(3) . . . . ?
C2 B3 B10 B9 -28.4(2) . . . . ?
B11 B3 B10 B9 101.7(3) . . . . ?
B4 B3 B10 B9 65.3(3) . . . . ?
B12 B9 B10 C2 -132.6(3) . . . . ?
B8 B9 B10 C2 -97.3(3) . . . . ?
C2 B9 B10 B11 93.6(3) . . . . ?
B12 B9 B10 B11 -39.0(3) . . . . ?
B8 B9 B10 B11 -3.7(3) . . . . ?
C2 B9 B10 B12 132.6(3) . . . . ?
B8 B9 B10 B12 35.3(2) . . . . ?
C2 B9 B10 B3 30.5(2) . . . . ?
B12 B9 B10 B3 -102.1(3) . . . . ?
B8 B9 B10 B3 -66.8(3) . . . . ?
C2 B10 B11 B4 -6.0(4) . . . . ?
B12 B10 B11 B4 -100.3(3) . . . . ?
B3 B10 B11 B4 37.0(3) . . . . ?
B9 B10 B11 B4 -62.3(4) . . . . ?
C2 B10 B11 B3 -43.0(2) . . . . ?
B12 B10 B11 B3 -137.3(3) . . . . ?
B9 B10 B11 B3 -99.3(3) . . . . ?
C2 B10 B11 B12 94.4(3) . . . . ?
B3 B10 B11 B12 137.3(3) . . . . ?
B9 B10 B11 B12 38.1(2) . . . . ?
C2 B10 B11 B7 56.8(3) . . . . ?
B12 B10 B11 B7 -37.6(3) . . . . ?
B3 B10 B11 B7 99.7(3) . . . . ?
B9 B10 B11 B7 0.5(4) . . . . ?
C1 B4 B11 B10 5.1(4) . . . . ?
B7 B4 B11 B10 100.1(3) . . . . ?
B3 B4 B11 B10 -37.2(3) . . . . ?
B5 B4 B11 B10 61.3(4) . . . . ?
C1 B4 B11 B3 42.3(2) . . . . ?
B7 B4 B11 B3 137.3(3) . . . . ?
B5 B4 B11 B3 98.5(3) . . . . ?
C1 B4 B11 B12 -57.9(3) . . . . ?
B7 B4 B11 B12 37.1(3) . . . . ?
B3 B4 B11 B12 -100.2(3) . . . . ?
B5 B4 B11 B12 -1.7(3) . . . . ?
C1 B4 B11 B7 -95.0(3) . . . . ?
B3 B4 B11 B7 -137.3(3) . . . . ?
B5 B4 B11 B7 -38.8(2) . . . . ?
C1 B3 B11 B10 96.5(3) . . . . ?
C2 B3 B11 B10 42.0(2) . . . . ?
B4 B3 B11 B10 139.1(3) . . . . ?
C1 B3 B11 B4 -42.6(2) . . . . ?
C2 B3 B11 B4 -97.1(2) . . . . ?
B10 B3 B11 B4 -139.1(3) . . . . ?
C1 B3 B11 B12 58.8(3) . . . . ?
C2 B3 B11 B12 4.3(3) . . . . ?
B4 B3 B11 B12 101.4(3) . . . . ?
B10 B3 B11 B12 -37.7(3) . . . . ?
C1 B3 B11 B7 -5.1(3) . . . . ?
C2 B3 B11 B7 -59.6(3) . . . . ?
B4 B3 B11 B7 37.5(3) . . . . ?
B10 B3 B11 B7 -101.6(3) . . . . ?
B4 B7 B11 B10 -101.9(3) . . . . ?
B8 B7 B11 B10 3.1(4) . . . . ?
B5 B7 B11 B10 -62.1(4) . . . . ?
B12 B7 B11 B10 37.0(3) . . . . ?
B8 B7 B11 B4 105.0(3) . . . . ?
B5 B7 B11 B4 39.8(3) . . . . ?
B12 B7 B11 B4 138.9(3) . . . . ?
B4 B7 B11 B3 -38.0(3) . . . . ?
B8 B7 B11 B3 67.1(4) . . . . ?
B5 B7 B11 B3 1.8(4) . . . . ?
B12 B7 B11 B3 100.9(3) . . . . ?
B4 B7 B11 B12 -138.9(3) . . . . ?
B8 B7 B11 B12 -33.9(3) . . . . ?
B5 B7 B11 B12 -99.1(3) . . . . ?
O1 C17 O2 C18 -3.9(4) . . . . ?
C16 C17 O2 C18 175.7(2) . . . . ?
C4 C5 C6 C7 2.3(3) . . . . ?
C11 C5 C6 C7 -175.2(3) . . . . ?
Co1 C5 C6 C7 61.5(2) . . . . ?
C4 C5 C6 C12 177.3(3) . . . . ?
C11 C5 C6 C12 -0.3(5) . . . . ?
Co1 C5 C6 C12 -123.6(3) . . . . ?
C4 C5 C6 Co1 -59.13(19) . . . . ?
C11 C5 C6 Co1 123.3(3) . . . . ?
C16 Co1 C6 C5 -43.3(3) . . . . ?
C4 Co1 C6 C5 37.95(18) . . . . ?
C3 Co1 C6 C5 82.2(2) . . . . ?
C7 Co1 C6 C5 118.2(3) . . . . ?
S2 Co1 C6 C5 65.6(6) . . . . ?
S1 Co1 C6 C5 -151.78(17) . . . . ?
C16 Co1 C6 C7 -161.53(18) . . . . ?
C4 Co1 C6 C7 -80.30(19) . . . . ?
C5 Co1 C6 C7 -118.2(3) . . . . ?
C3 Co1 C6 C7 -36.07(18) . . . . ?
S2 Co1 C6 C7 -52.6(6) . . . . ?
S1 Co1 C6 C7 89.97(17) . . . . ?
C16 Co1 C6 C12 77.1(4) . . . . ?
C4 Co1 C6 C12 158.3(4) . . . . ?
C5 Co1 C6 C12 120.3(4) . . . . ?
C3 Co1 C6 C12 -157.5(4) . . . . ?
C7 Co1 C6 C12 -121.4(4) . . . . ?
S2 Co1 C6 C12 -174.0(4) . . . . ?
S1 Co1 C6 C12 -31.4(4) . . . . ?
C4 C3 C7 C6 0.0(3) . . . . ?
C9 C3 C7 C6 179.7(3) . . . . ?
Co1 C3 C7 C6 -57.4(2) . . . . ?
C4 C3 C7 C8 -179.1(3) . . . . ?
C9 C3 C7 C8 0.6(6) . . . . ?
Co1 C3 C7 C8 123.5(4) . . . . ?
C4 C3 C7 Co1 57.5(2) . . . . ?
C9 C3 C7 Co1 -122.9(4) . . . . ?
C5 C6 C7 C3 -1.5(3) . . . . ?
C12 C6 C7 C3 -176.4(3) . . . . ?
Co1 C6 C7 C3 58.7(2) . . . . ?
C5 C6 C7 C8 177.7(3) . . . . ?
C12 C6 C7 C8 2.7(5) . . . . ?
Co1 C6 C7 C8 -122.2(3) . . . . ?
C5 C6 C7 Co1 -60.15(19) . . . . ?
C12 C6 C7 Co1 124.9(3) . . . . ?
C16 Co1 C7 C3 -47.2(6) . . . . ?
C4 Co1 C7 C3 -38.0(2) . . . . ?
C5 Co1 C7 C3 -82.0(2) . . . . ?
C6 Co1 C7 C3 -120.3(3) . . . . ?
S2 Co1 C7 C3 48.7(2) . . . . ?
S1 Co1 C7 C3 146.63(19) . . . . ?
C16 Co1 C7 C6 73.2(6) . . . . ?
C4 Co1 C7 C6 82.3(2) . . . . ?
C5 Co1 C7 C6 38.35(18) . . . . ?
C3 Co1 C7 C6 120.3(3) . . . . ?
S2 Co1 C7 C6 169.03(14) . . . . ?
S1 Co1 C7 C6 -93.06(17) . . . . ?
C16 Co1 C7 C8 -169.0(5) . . . . ?
C4 Co1 C7 C8 -159.9(4) . . . . ?
C5 Co1 C7 C8 156.2(4) . . . . ?
C6 Co1 C7 C8 117.8(5) . . . . ?
C3 Co1 C7 C8 -121.8(5) . . . . ?
S2 Co1 C7 C8 -73.1(4) . . . . ?
S1 Co1 C7 C8 24.8(4) . . . . ?
B4 B7 B8 B12 97.6(3) . . . . ?
B5 B7 B8 B12 133.9(3) . . . . ?
B11 B7 B8 B12 33.8(3) . . . . ?
B4 B7 B8 B5 -36.3(3) . . . . ?
B11 B7 B8 B5 -100.1(3) . . . . ?
B12 B7 B8 B5 -133.9(3) . . . . ?
B4 B7 B8 B9 58.5(3) . . . . ?
B5 B7 B8 B9 94.8(3) . . . . ?
B11 B7 B8 B9 -5.3(3) . . . . ?
B12 B7 B8 B9 -39.1(2) . . . . ?
C2 B9 B8 B7 -57.4(3) . . . . ?
B12 B9 B8 B7 40.6(3) . . . . ?
B10 B9 B8 B7 5.5(3) . . . . ?
C2 B9 B8 B12 -98.0(3) . . . . ?
B10 B9 B8 B12 -35.1(3) . . . . ?
C2 B9 B8 B5 4.1(3) . . . . ?
B12 B9 B8 B5 102.1(3) . . . . ?
B10 B9 B8 B5 67.0(3) . . . . ?
C15 O4 C14 O3 3.8(7) . . . . ?
C15 O4 C14 C13 -171.4(3) . . . . ?
S1 C13 C14 O3 37.1(6) . . . . ?
S1 C13 C14 O4 -147.5(2) . . . . ?
C2 C1 B5 B7 64.7(3) . . . . ?
B3 C1 B5 B7 -6.5(4) . . . . ?
B4 C1 B5 B7 -40.0(2) . . . . ?
S1 C1 B5 B7 -147.9(2) . . . . ?
C2 C1 B5 B8 3.3(3) . . . . ?
B3 C1 B5 B8 -68.0(3) . . . . ?
B4 C1 B5 B8 -101.5(3) . . . . ?
S1 C1 B5 B8 150.7(2) . . . . ?
C2 C1 B5 B4 104.7(2) . . . . ?
B3 C1 B5 B4 33.5(3) . . . . ?
S1 C1 B5 B4 -107.9(2) . . . . ?
B4 B7 B5 C1 41.1(2) . . . . ?
B8 B7 B5 C1 -100.5(3) . . . . ?
B11 B7 B5 C1 2.6(4) . . . . ?
B12 B7 B5 C1 -60.0(3) . . . . ?
B4 B7 B5 B8 141.6(3) . . . . ?
B11 B7 B5 B8 103.1(3) . . . . ?
B12 B7 B5 B8 40.5(3) . . . . ?
B8 B7 B5 B4 -141.6(3) . . . . ?
B11 B7 B5 B4 -38.5(3) . . . . ?
B12 B7 B5 B4 -101.2(3) . . . . ?
B7 B8 B5 C1 97.6(3) . . . . ?
B12 B8 B5 C1 56.1(3) . . . . ?
B9 B8 B5 C1 -4.4(3) . . . . ?
B12 B8 B5 B7 -41.4(3) . . . . ?
B9 B8 B5 B7 -102.0(3) . . . . ?
B7 B8 B5 B4 33.8(2) . . . . ?
B12 B8 B5 B4 -7.7(3) . . . . ?
B9 B8 B5 B4 -68.2(3) . . . . ?
B7 B4 B5 C1 -133.1(3) . . . . ?
B11 B4 B5 C1 -93.4(3) . . . . ?
B3 B4 B5 C1 -30.3(2) . . . . ?
C1 B4 B5 B7 133.1(3) . . . . ?
B11 B4 B5 B7 39.8(2) . . . . ?
B3 B4 B5 B7 102.9(3) . . . . ?
C1 B4 B5 B8 99.2(3) . . . . ?
B7 B4 B5 B8 -33.9(2) . . . . ?
B11 B4 B5 B8 5.8(3) . . . . ?
B3 B4 B5 B8 68.9(3) . . . . ?
C2 B10 B12 B9 37.3(2) . . . . ?
B11 B10 B12 B9 137.2(3) . . . . ?
B3 B10 B12 B9 99.0(3) . . . . ?
C2 B10 B12 B8 -0.5(4) . . . . ?
B11 B10 B12 B8 99.4(3) . . . . ?
B3 B10 B12 B8 61.2(4) . . . . ?
B9 B10 B12 B8 -37.8(3) . . . . ?
C2 B10 B12 B11 -99.8(3) . . . . ?
B3 B10 B12 B11 -38.2(2) . . . . ?
B9 B10 B12 B11 -137.2(3) . . . . ?
C2 B10 B12 B7 -62.9(3) . . . . ?
B11 B10 B12 B7 36.9(3) . . . . ?
B3 B10 B12 B7 -1.3(4) . . . . ?
B9 B10 B12 B7 -100.2(3) . . . . ?
C2 B9 B12 B10 -41.3(2) . . . . ?
B8 B9 B12 B10 -140.1(3) . . . . ?
C2 B9 B12 B8 98.8(3) . . . . ?
B10 B9 B12 B8 140.1(3) . . . . ?
C2 B9 B12 B11 -3.4(3) . . . . ?
B10 B9 B12 B11 37.9(3) . . . . ?
B8 B9 B12 B11 -102.2(3) . . . . ?
C2 B9 B12 B7 59.6(3) . . . . ?
B10 B9 B12 B7 100.8(3) . . . . ?
B8 B9 B12 B7 -39.2(3) . . . . ?
B7 B8 B12 B10 -97.2(3) . . . . ?
B5 B8 B12 B10 -56.8(4) . . . . ?
B9 B8 B12 B10 37.6(3) . . . . ?
B7 B8 B12 B9 -134.8(3) . . . . ?
B5 B8 B12 B9 -94.4(3) . . . . ?
B7 B8 B12 B11 -33.7(3) . . . . ?
B5 B8 B12 B11 6.7(3) . . . . ?
B9 B8 B12 B11 101.1(3) . . . . ?
B5 B8 B12 B7 40.4(2) . . . . ?
B9 B8 B12 B7 134.8(3) . . . . ?
B4 B11 B12 B10 101.9(3) . . . . ?
B3 B11 B12 B10 38.3(2) . . . . ?
B7 B11 B12 B10 138.3(2) . . . . ?
B10 B11 B12 B9 -39.1(2) . . . . ?
B4 B11 B12 B9 62.8(3) . . . . ?
B3 B11 B12 B9 -0.8(4) . . . . ?
B7 B11 B12 B9 99.2(3) . . . . ?
B10 B11 B12 B8 -105.1(3) . . . . ?
B4 B11 B12 B8 -3.2(4) . . . . ?
B3 B11 B12 B8 -66.8(3) . . . . ?
B7 B11 B12 B8 33.2(2) . . . . ?
B10 B11 B12 B7 -138.3(2) . . . . ?
B4 B11 B12 B7 -36.4(2) . . . . ?
B3 B11 B12 B7 -100.1(3) . . . . ?
B4 B7 B12 B10 -0.4(4) . . . . ?
B8 B7 B12 B10 105.9(3) . . . . ?
B5 B7 B12 B10 64.6(4) . . . . ?
B11 B7 B12 B10 -36.7(2) . . . . ?
B4 B7 B12 B9 -65.4(3) . . . . ?
B8 B7 B12 B9 40.9(3) . . . . ?
B5 B7 B12 B9 -0.4(4) . . . . ?
B11 B7 B12 B9 -101.6(3) . . . . ?
B4 B7 B12 B8 -106.3(3) . . . . ?
B5 B7 B12 B8 -41.3(3) . . . . ?
B11 B7 B12 B8 -142.6(3) . . . . ?
B4 B7 B12 B11 36.2(2) . . . . ?
B8 B7 B12 B11 142.6(3) . . . . ?
B5 B7 B12 B11 101.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 1009706'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H29 B10 Co N0 O3 S2'
_chemical_formula_weight         476.52

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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'

_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                   7.504(4)
_cell_length_b                   10.477(5)
_cell_length_c                   16.018(8)
_cell_angle_alpha                103.281(8)
_cell_angle_beta                 96.540(8)
_cell_angle_gamma                107.695(8)
_cell_volume                     1144.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8333
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_process_details   'sadabs; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6910
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.1187
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3839
_reflns_number_gt                2496
_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. 
;

_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)+(0.0894P)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         3839
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1654
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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 0.95313(10) 0.23895(9) 0.77563(4) 0.0237(3) Uani 1 1 d . . .
S2 S 0.98028(19) 0.04033(17) 0.79433(8) 0.0275(4) Uani 1 1 d . . .
S1 S 0.6852(2) 0.12873(17) 0.67264(8) 0.0295(4) Uani 1 1 d . . .
O1 O 0.8211(5) 0.2456(4) 0.8745(2) 0.0303(10) Uani 1 1 d . . .
O2 O 0.7556(6) 0.1713(5) 0.9903(2) 0.0413(12) Uani 1 1 d . . .
C7 C 1.1783(7) 0.4185(6) 0.8456(3) 0.0271(14) Uani 1 1 d . . .
C5 C 1.0259(8) 0.3819(7) 0.7051(3) 0.0300(15) Uani 1 1 d . . .
C2 C 0.7653(8) -0.0957(7) 0.7334(3) 0.0287(15) Uani 1 1 d . . .
C4 C 1.1499(8) 0.3025(6) 0.7021(3) 0.0304(15) Uani 1 1 d . . .
C1 C 0.6196(8) -0.0502(7) 0.6697(3) 0.0293(15) Uani 1 1 d . . .
C6 C 1.0397(7) 0.4498(6) 0.7945(3) 0.0276(14) Uani 1 1 d . . .
C14 C 0.8274(8) 0.1679(7) 0.9249(3) 0.0348(17) Uani 1 1 d . . .
C11 C 0.9095(9) 0.3974(7) 0.6292(3) 0.0405(17) Uani 1 1 d . . .
H11A H 0.7905 0.4025 0.6434 0.061 Uiso 1 1 calc R . .
H11B H 0.8853 0.3186 0.5795 0.061 Uiso 1 1 calc R . .
H11C H 0.9774 0.4813 0.6155 0.061 Uiso 1 1 calc R . .
B6 B 0.5463(9) -0.1004(8) 0.7599(4) 0.0297(18) Uani 1 1 d . . .
H6 H 0.5255 -0.0305 0.8178 0.036 Uiso 1 1 calc R . .
C13 C 0.9400(8) 0.0708(7) 0.9050(3) 0.0319(15) Uani 1 1 d . . .
H13A H 0.8718 -0.0177 0.9145 0.038 Uiso 1 1 calc R . .
H13B H 1.0622 0.1104 0.9453 0.038 Uiso 1 1 calc R . .
C3 C 1.2492(7) 0.3295(6) 0.7900(3) 0.0280(14) Uani 1 1 d . . .
B3 B 0.7664(10) -0.1384(8) 0.6243(4) 0.0339(19) Uani 1 1 d . . .
H3 H 0.8873 -0.0920 0.5951 0.041 Uiso 1 1 calc R . .
B11 B 0.4016(10) -0.2744(8) 0.7178(4) 0.0376(19) Uani 1 1 d . . .
H11 H 0.2826 -0.3199 0.7483 0.045 Uiso 1 1 calc R . .
C8 C 1.2389(8) 0.4735(7) 0.9434(3) 0.0400(18) Uani 1 1 d . . .
H8A H 1.3091 0.4207 0.9647 0.060 Uiso 1 1 calc R . .
H8B H 1.1280 0.4651 0.9692 0.060 Uiso 1 1 calc R . .
H8C H 1.3183 0.5699 0.9588 0.060 Uiso 1 1 calc R . .
C12 C 0.9314(8) 0.5418(7) 0.8301(4) 0.0370(17) Uani 1 1 d . . .
H12A H 0.8761 0.5122 0.8766 0.056 Uiso 1 1 calc R . .
H12B H 0.8320 0.5355 0.7843 0.056 Uiso 1 1 calc R . .
H12C H 1.0166 0.6366 0.8521 0.056 Uiso 1 1 calc R . .
C9 C 1.4024(8) 0.2762(7) 0.8169(4) 0.0442(19) Uani 1 1 d . . .
H9A H 1.5247 0.3458 0.8234 0.066 Uiso 1 1 calc R . .
H9B H 1.3918 0.1931 0.7731 0.066 Uiso 1 1 calc R . .
H9C H 1.3897 0.2553 0.8717 0.066 Uiso 1 1 calc R . .
B9 B 0.6175(10) -0.3129(8) 0.5820(4) 0.0382(19) Uani 1 1 d . . .
H9 H 0.6381 -0.3828 0.5241 0.046 Uiso 1 1 calc R . .
B5 B 0.3918(9) -0.1557(8) 0.6571(4) 0.0357(19) Uani 1 1 d . . .
H5 H 0.2678 -0.1216 0.6478 0.043 Uiso 1 1 calc R . .
B7 B 0.6428(9) -0.2335(8) 0.7685(4) 0.0313(17) Uani 1 1 d . . .
H7 H 0.6835 -0.2505 0.8322 0.038 Uiso 1 1 calc R . .
C10 C 1.1844(9) 0.2167(7) 0.6204(4) 0.0439(18) Uani 1 1 d . . .
H10A H 1.0691 0.1775 0.5767 0.066 Uiso 1 1 calc R . .
H10B H 1.2228 0.1430 0.6336 0.066 Uiso 1 1 calc R . .
H10C H 1.2832 0.2750 0.5989 0.066 Uiso 1 1 calc R . .
B8 B 0.7783(10) -0.2556(8) 0.6845(4) 0.0364(19) Uani 1 1 d . . .
H8 H 0.9054 -0.2861 0.6943 0.044 Uiso 1 1 calc R . .
B10 B 0.3858(11) -0.3239(9) 0.6028(4) 0.040(2) Uani 1 1 d . . .
H10 H 0.2561 -0.4015 0.5584 0.048 Uiso 1 1 calc R . .
B4 B 0.5250(10) -0.1792(8) 0.5739(4) 0.0351(19) Uani 1 1 d . . .
H4 H 0.4880 -0.1600 0.5105 0.042 Uiso 1 1 calc R . .
B12 B 0.5421(10) -0.3719(9) 0.6715(4) 0.0395(19) Uani 1 1 d . . .
H12 H 0.5143 -0.4810 0.6720 0.047 Uiso 1 1 calc R . .
O3 O 0.3591(6) 0.1075(6) 0.9840(3) 0.0598(15) Uani 1 1 d . . .
H3A H 0.4793 0.1432 0.9899 0.072 Uiso 1 1 d R . .
H3B H 0.3224 0.0271 0.9925 0.072 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.961(4) . ?
Co1 C6 2.042(6) . ?
Co1 C4 2.042(6) . ?
Co1 C5 2.058(7) . ?
Co1 C7 2.078(6) . ?
Co1 C3 2.095(6) . ?
Co1 S2 2.234(2) . ?
Co1 S1 2.2483(17) . ?
S2 C2 1.786(6) . ?
S2 C13 1.804(5) . ?
S1 C1 1.776(7) . ?
O1 C14 1.277(8) . ?
O2 C14 1.230(7) . ?
C7 C3 1.405(6) . ?
C7 C6 1.413(7) . ?
C7 C8 1.502(7) . ?
C5 C4 1.422(7) . ?
C5 C6 1.422(7) . ?
C5 C11 1.485(7) . ?
C2 C1 1.659(7) . ?
C2 B3 1.704(8) . ?
C2 B7 1.712(10) . ?
C2 B8 1.716(8) . ?
C2 B6 1.733(8) . ?
C4 C3 1.439(7) . ?
C4 C10 1.504(7) . ?
C1 B5 1.690(10) . ?
C1 B4 1.703(8) . ?
C1 B6 1.738(9) . ?
C1 B3 1.758(7) . ?
C6 C12 1.498(6) . ?
C14 C13 1.512(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
B6 B11 1.739(11) . ?
B6 B5 1.763(8) . ?
B6 B7 1.780(9) . ?
B6 H6 1.1000 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 C9 1.485(7) . ?
B3 B8 1.743(11) . ?
B3 B9 1.751(11) . ?
B3 B4 1.776(9) . ?
B3 H3 1.1000 . ?
B11 B5 1.759(11) . ?
B11 B10 1.775(9) . ?
B11 B7 1.775(9) . ?
B11 B12 1.786(9) . ?
B11 H11 1.1000 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
B9 B4 1.765(10) . ?
B9 B12 1.771(11) . ?
B9 B8 1.780(9) . ?
B9 B10 1.781(10) . ?
B9 H9 1.1000 . ?
B5 B10 1.762(10) . ?
B5 B4 1.772(9) . ?
B5 H5 1.1000 . ?
B7 B12 1.766(9) . ?
B7 B8 1.792(9) . ?
B7 H7 1.1000 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B8 B12 1.777(12) . ?
B8 H8 1.1000 . ?
B10 B4 1.754(12) . ?
B10 B12 1.777(10) . ?
B10 H10 1.1000 . ?
B4 H4 1.1000 . ?
B12 H12 1.1000 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 C6 93.57(19) . . ?
O1 Co1 C4 158.9(2) . . ?
C6 Co1 C4 68.4(2) . . ?
O1 Co1 C5 128.99(19) . . ?
C6 Co1 C5 40.6(2) . . ?
C4 Co1 C5 40.6(2) . . ?
O1 Co1 C7 91.64(19) . . ?
C6 Co1 C7 40.1(2) . . ?
C4 Co1 C7 67.6(2) . . ?
C5 Co1 C7 67.4(2) . . ?
O1 Co1 C3 123.27(18) . . ?
C6 Co1 C3 67.3(2) . . ?
C4 Co1 C3 40.67(19) . . ?
C5 Co1 C3 67.6(2) . . ?
C7 Co1 C3 39.34(19) . . ?
O1 Co1 S2 86.79(13) . . ?
C6 Co1 S2 155.06(14) . . ?
C4 Co1 S2 104.94(16) . . ?
C5 Co1 S2 144.10(15) . . ?
C7 Co1 S2 114.96(16) . . ?
C3 Co1 S2 91.72(17) . . ?
O1 Co1 S1 95.00(12) . . ?
C6 Co1 S1 111.32(14) . . ?
C4 Co1 S1 101.59(16) . . ?
C5 Co1 S1 86.84(16) . . ?
C7 Co1 S1 151.15(17) . . ?
C3 Co1 S1 141.61(15) . . ?
S2 Co1 S1 93.46(6) . . ?
C2 S2 C13 103.0(3) . . ?
C2 S2 Co1 106.33(19) . . ?
C13 S2 Co1 95.5(2) . . ?
C1 S1 Co1 105.82(17) . . ?
C14 O1 Co1 121.1(3) . . ?
C3 C7 C6 108.9(4) . . ?
C3 C7 C8 126.3(5) . . ?
C6 C7 C8 124.8(4) . . ?
C3 C7 Co1 71.0(3) . . ?
C6 C7 Co1 68.6(3) . . ?
C8 C7 Co1 126.8(5) . . ?
C4 C5 C6 107.5(4) . . ?
C4 C5 C11 126.8(5) . . ?
C6 C5 C11 125.6(5) . . ?
C4 C5 Co1 69.1(4) . . ?
C6 C5 Co1 69.1(4) . . ?
C11 C5 Co1 129.3(5) . . ?
C1 C2 B3 63.0(3) . . ?
C1 C2 B7 111.5(5) . . ?
B3 C2 B7 113.7(5) . . ?
C1 C2 B8 112.1(4) . . ?
B3 C2 B8 61.3(4) . . ?
B7 C2 B8 63.0(4) . . ?
C1 C2 B6 61.6(3) . . ?
B3 C2 B6 115.3(4) . . ?
B7 C2 B6 62.2(4) . . ?
B8 C2 B6 114.7(5) . . ?
C1 C2 S2 116.1(4) . . ?
B3 C2 S2 111.6(4) . . ?
B7 C2 S2 124.9(4) . . ?
B8 C2 S2 118.2(4) . . ?
B6 C2 S2 121.0(4) . . ?
C5 C4 C3 107.8(4) . . ?
C5 C4 C10 125.8(5) . . ?
C3 C4 C10 126.2(5) . . ?
C5 C4 Co1 70.3(3) . . ?
C3 C4 Co1 71.7(3) . . ?
C10 C4 Co1 127.9(5) . . ?
C2 C1 B5 110.2(5) . . ?
C2 C1 B4 109.2(4) . . ?
B5 C1 B4 63.0(4) . . ?
C2 C1 B6 61.3(3) . . ?
B5 C1 B6 61.9(4) . . ?
B4 C1 B6 113.3(5) . . ?
C2 C1 B3 59.8(3) . . ?
B5 C1 B3 113.2(5) . . ?
B4 C1 B3 61.7(3) . . ?
B6 C1 B3 112.3(4) . . ?
C2 C1 S1 117.4(4) . . ?
B5 C1 S1 123.7(4) . . ?
B4 C1 S1 121.6(4) . . ?
B6 C1 S1 118.9(4) . . ?
B3 C1 S1 115.8(4) . . ?
C7 C6 C5 108.2(4) . . ?
C7 C6 C12 124.9(4) . . ?
C5 C6 C12 126.9(5) . . ?
C7 C6 Co1 71.3(4) . . ?
C5 C6 Co1 70.3(3) . . ?
C12 C6 Co1 125.1(4) . . ?
O2 C14 O1 124.5(5) . . ?
O2 C14 C13 118.0(6) . . ?
O1 C14 C13 117.4(5) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 B6 C1 57.1(3) . . ?
C2 B6 B11 104.5(4) . . ?
C1 B6 B11 104.6(4) . . ?
C2 B6 B5 103.5(4) . . ?
C1 B6 B5 57.7(4) . . ?
B11 B6 B5 60.3(4) . . ?
C2 B6 B7 58.3(3) . . ?
C1 B6 B7 104.7(4) . . ?
B11 B6 B7 60.6(4) . . ?
B5 B6 B7 108.1(5) . . ?
C2 B6 H6 125.1 . . ?
C1 B6 H6 124.8 . . ?
B11 B6 H6 122.6 . . ?
B5 B6 H6 122.7 . . ?
B7 B6 H6 121.8 . . ?
C14 C13 S2 113.0(4) . . ?
C14 C13 H13A 109.0 . . ?
S2 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
S2 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C7 C3 C4 107.4(4) . . ?
C7 C3 C9 126.2(5) . . ?
C4 C3 C9 126.3(4) . . ?
C7 C3 Co1 69.7(3) . . ?
C4 C3 Co1 67.7(3) . . ?
C9 C3 Co1 129.2(5) . . ?
C2 B3 B8 59.7(4) . . ?
C2 B3 B9 105.9(6) . . ?
B8 B3 B9 61.3(4) . . ?
C2 B3 C1 57.2(3) . . ?
B8 B3 C1 106.2(5) . . ?
B9 B3 C1 104.9(5) . . ?
C2 B3 B4 103.9(4) . . ?
B8 B3 B4 109.0(6) . . ?
B9 B3 B4 60.1(4) . . ?
C1 B3 B4 57.6(3) . . ?
C2 B3 H3 124.3 . . ?
B8 B3 H3 120.6 . . ?
B9 B3 H3 122.2 . . ?
C1 B3 H3 124.6 . . ?
B4 B3 H3 122.8 . . ?
B6 B11 B5 60.5(4) . . ?
B6 B11 B10 108.7(6) . . ?
B5 B11 B10 59.8(4) . . ?
B6 B11 B7 60.9(4) . . ?
B5 B11 B7 108.6(6) . . ?
B10 B11 B7 107.8(5) . . ?
B6 B11 B12 108.5(5) . . ?
B5 B11 B12 107.7(5) . . ?
B10 B11 B12 59.9(4) . . ?
B7 B11 B12 59.5(4) . . ?
B6 B11 H11 120.8 . . ?
B5 B11 H11 121.6 . . ?
B10 B11 H11 121.8 . . ?
B7 B11 H11 121.6 . . ?
B12 B11 H11 122.1 . . ?
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 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B3 B9 B4 60.7(4) . . ?
B3 B9 B12 107.1(5) . . ?
B4 B9 B12 107.2(5) . . ?
B3 B9 B8 59.2(4) . . ?
B4 B9 B8 107.8(5) . . ?
B12 B9 B8 60.0(4) . . ?
B3 B9 B10 107.8(5) . . ?
B4 B9 B10 59.3(4) . . ?
B12 B9 B10 60.0(4) . . ?
B8 B9 B10 108.1(5) . . ?
B3 B9 H9 122.0 . . ?
B4 B9 H9 121.9 . . ?
B12 B9 H9 122.2 . . ?
B8 B9 H9 121.8 . . ?
B10 B9 H9 121.8 . . ?
C1 B5 B11 105.9(5) . . ?
C1 B5 B10 105.5(5) . . ?
B11 B5 B10 60.5(4) . . ?
C1 B5 B6 60.4(4) . . ?
B11 B5 B6 59.2(4) . . ?
B10 B5 B6 108.2(5) . . ?
C1 B5 B4 58.9(4) . . ?
B11 B5 B4 107.9(5) . . ?
B10 B5 B4 59.5(4) . . ?
B6 B5 B4 108.8(4) . . ?
C1 B5 H5 123.5 . . ?
B11 B5 H5 122.3 . . ?
B10 B5 H5 122.2 . . ?
B6 B5 H5 121.0 . . ?
B4 B5 H5 121.6 . . ?
C2 B7 B12 104.1(5) . . ?
C2 B7 B11 103.9(5) . . ?
B12 B7 B11 60.6(4) . . ?
C2 B7 B6 59.5(4) . . ?
B12 B7 B6 107.6(5) . . ?
B11 B7 B6 58.6(4) . . ?
C2 B7 B8 58.6(4) . . ?
B12 B7 B8 59.9(4) . . ?
B11 B7 B8 108.4(5) . . ?
B6 B7 B8 108.8(5) . . ?
C2 B7 H7 125.1 . . ?
B12 B7 H7 122.6 . . ?
B11 B7 H7 122.8 . . ?
B6 B7 H7 121.5 . . ?
B8 B7 H7 121.0 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 B8 B3 59.0(4) . . ?
C2 B8 B12 103.5(4) . . ?
B3 B8 B12 107.2(5) . . ?
C2 B8 B9 104.2(4) . . ?
B3 B8 B9 59.6(4) . . ?
B12 B8 B9 59.7(4) . . ?
C2 B8 B7 58.4(4) . . ?
B3 B8 B7 108.0(4) . . ?
B12 B8 B7 59.3(4) . . ?
B9 B8 B7 107.4(5) . . ?
C2 B8 H8 125.2 . . ?
B3 B8 H8 121.5 . . ?
B12 B8 H8 123.2 . . ?
B9 B8 H8 122.7 . . ?
B7 B8 H8 121.7 . . ?
B4 B10 B5 60.5(4) . . ?
B4 B10 B11 108.0(5) . . ?
B5 B10 B11 59.6(4) . . ?
B4 B10 B12 107.4(5) . . ?
B5 B10 B12 107.9(5) . . ?
B11 B10 B12 60.4(4) . . ?
B4 B10 B9 59.9(4) . . ?
B5 B10 B9 108.6(6) . . ?
B11 B10 B9 108.4(5) . . ?
B12 B10 B9 59.7(4) . . ?
B4 B10 H10 121.8 . . ?
B5 B10 H10 121.5 . . ?
B11 B10 H10 121.6 . . ?
B12 B10 H10 122.0 . . ?
B9 B10 H10 121.5 . . ?
C1 B4 B10 105.3(5) . . ?
C1 B4 B9 106.7(4) . . ?
B10 B4 B9 60.8(4) . . ?
C1 B4 B5 58.1(4) . . ?
B10 B4 B5 60.0(4) . . ?
B9 B4 B5 108.9(6) . . ?
C1 B4 B3 60.7(3) . . ?
B10 B4 B3 107.9(5) . . ?
B9 B4 B3 59.3(4) . . ?
B5 B4 B3 108.4(4) . . ?
C1 B4 H4 123.6 . . ?
B10 B4 H4 122.3 . . ?
B9 B4 H4 121.6 . . ?
B5 B4 H4 121.6 . . ?
B3 B4 H4 121.3 . . ?
B7 B12 B9 109.0(6) . . ?
B7 B12 B8 60.8(4) . . ?
B9 B12 B8 60.2(4) . . ?
B7 B12 B10 108.1(5) . . ?
B9 B12 B10 60.3(4) . . ?
B8 B12 B10 108.4(6) . . ?
B7 B12 B11 60.0(4) . . ?
B9 B12 B11 108.3(5) . . ?
B8 B12 B11 108.6(5) . . ?
B10 B12 B11 59.8(4) . . ?
B7 B12 H12 121.3 . . ?
B9 B12 H12 121.3 . . ?
B8 B12 H12 121.2 . . ?
B10 B12 H12 121.7 . . ?
B11 B12 H12 121.7 . . ?
H3A O3 H3B 113.9 . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 1009707'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H27 B9 Co O2 S2'
_chemical_formula_weight         447.70

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'
B B 0.0013 0.0007 '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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   10.3728(8)
_cell_length_b                   13.1268(10)
_cell_length_c                   16.7553(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2281.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7783
_exptl_absorpt_correction_T_max  0.8195
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10510
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4482
_reflns_number_gt                3394
_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. 
;

_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)+(0.0509P)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    mixed
_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   0.07(2)
_refine_ls_number_reflns         4482
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
B3 B 1.1054(6) 0.4348(5) 0.0808(4) 0.0550(16) Uani 1 1 d . . .
H3 H 1.0933 0.4199 0.1450 0.066 Uiso 1 1 calc R . .
B4 B 1.0862(8) 0.3343(5) 0.0091(5) 0.069(2) Uani 1 1 d . . .
H4 H 1.0648 0.2552 0.0264 0.082 Uiso 1 1 calc R . .
B5 B 1.0225(7) 0.3944(5) -0.0771(4) 0.0598(17) Uani 1 1 d . . .
H5 H 0.9398 0.3789 -0.1164 0.072 Uiso 1 1 calc R . .
B7 B 1.1480(6) 0.5801(5) -0.0453(4) 0.0594(17) Uani 1 1 d . . .
H7 H 1.1281 0.6573 -0.0676 0.071 Uiso 1 1 calc R . .
B8 B 1.2137(7) 0.5214(5) 0.0442(5) 0.0678(19) Uani 1 1 d . . .
H8 H 1.2756 0.5613 0.0874 0.081 Uiso 1 1 calc R . .
B9 B 1.2445(7) 0.3951(6) 0.0251(5) 0.073(2) Uani 1 1 d . . .
H9 H 1.3269 0.3537 0.0508 0.087 Uiso 1 1 calc R . .
B10 B 1.1837(9) 0.3758(6) -0.0725(5) 0.078(2) Uani 1 1 d . . .
H10 H 1.2291 0.3165 -0.1094 0.094 Uiso 1 1 calc R . .
B11 B 1.1380(9) 0.4834(5) -0.1216(5) 0.075(2) Uani 1 1 d . . .
H11X H 1.1893 0.4786 -0.1790 0.090 Uiso 1 1 d R . .
H11Y H 1.0465 0.5236 -0.1354 0.090 Uiso 1 1 d R . .
B12 B 1.2604(7) 0.4911(6) -0.0538(5) 0.074(2) Uani 1 1 d . . .
H12 H 1.3554 0.5137 -0.0770 0.089 Uiso 1 1 calc R . .
C1 C 0.9819(5) 0.4400(3) 0.0099(3) 0.0404(10) Uani 1 1 d . . .
C2 C 1.0547(4) 0.5439(4) 0.0288(3) 0.0437(11) Uani 1 1 d . . .
C3 C 0.7875(6) 0.4661(4) 0.2365(3) 0.0603(14) Uani 1 1 d . B .
C4 C 0.6598(5) 0.4873(4) 0.2055(4) 0.0539(14) Uani 1 1 d . B .
C5 C 0.6406(5) 0.5947(4) 0.2090(3) 0.0460(12) Uani 1 1 d . B .
C6 C 0.7569(4) 0.6387(4) 0.2313(3) 0.0464(12) Uani 1 1 d . B .
C7 C 0.8513(5) 0.5607(5) 0.2516(3) 0.0561(13) Uani 1 1 d . B .
C8 C 0.9817(6) 0.5781(7) 0.2835(4) 0.088(2) Uani 1 1 d . . .
H8A H 1.0192 0.5141 0.2987 0.133 Uiso 1 1 calc R . .
H8B H 0.9768 0.6219 0.3293 0.133 Uiso 1 1 calc R . .
H8C H 1.0342 0.6096 0.2433 0.133 Uiso 1 1 calc R . .
C9 C 0.8353(8) 0.3584(6) 0.2444(4) 0.094(3) Uani 1 1 d . . .
H9A H 0.9213 0.3588 0.2656 0.141 Uiso 1 1 calc R . .
H9B H 0.8353 0.3263 0.1929 0.141 Uiso 1 1 calc R . .
H9C H 0.7796 0.3213 0.2798 0.141 Uiso 1 1 calc R . .
C10 C 0.5552(8) 0.4089(5) 0.1844(5) 0.089(2) Uani 1 1 d . . .
H10A H 0.5938 0.3429 0.1784 0.133 Uiso 1 1 calc R . .
H10B H 0.5142 0.4282 0.1353 0.133 Uiso 1 1 calc R . .
H10C H 0.4922 0.4066 0.2263 0.133 Uiso 1 1 calc R . .
C11 C 0.5260(5) 0.6463(5) 0.1839(3) 0.0610(15) Uani 1 1 d . . .
H11A H 0.5447 0.7171 0.1754 0.092 Uiso 1 1 calc R . .
H11B H 0.4611 0.6398 0.2244 0.092 Uiso 1 1 calc R . .
H11C H 0.4953 0.6166 0.1351 0.092 Uiso 1 1 calc R . .
C12 C 0.7761(6) 0.7490(5) 0.2480(4) 0.0754(19) Uani 1 1 d . . .
H12A H 0.7048 0.7871 0.2269 0.113 Uiso 1 1 calc R . .
H12B H 0.8546 0.7716 0.2234 0.113 Uiso 1 1 calc R . .
H12C H 0.7813 0.7595 0.3046 0.113 Uiso 1 1 calc R . .
C13 C 0.7179(5) 0.4472(4) -0.0259(3) 0.0467(10) Uani 1 1 d . . .
H13A H 0.7606 0.4382 -0.0770 0.056 Uiso 1 1 calc R A 1
H13B H 0.6450 0.4010 -0.0238 0.056 Uiso 1 1 calc R A 1
C14 C 0.6695(5) 0.5609(4) -0.0175(3) 0.0498(12) Uani 1 1 d . B 1
Co1 Co 0.79249(6) 0.55315(5) 0.13247(3) 0.03695(15) Uani 1 1 d . . .
O1 O 0.6993(4) 0.6133(3) 0.0469(2) 0.0539(9) Uani 1 1 d . B .
O2 O 0.6288(4) 0.6060(3) -0.0772(2) 0.0653(11) Uani 1 1 d . B 1
S1 S 0.82902(13) 0.41822(8) 0.05419(8) 0.0463(3) Uani 1 1 d . B .
S2 S 0.97480(12) 0.63072(9) 0.09186(8) 0.0427(3) Uani 1 1 d . B .


_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
B3 B8 1.713(10) . ?
B3 C1 1.748(7) . ?
B3 C2 1.758(8) . ?
B3 B4 1.795(9) . ?
B3 B9 1.796(9) . ?
B3 H3 1.1000 . ?
B4 C1 1.760(7) . ?
B4 B5 1.774(11) . ?
B4 B10 1.785(12) . ?
B4 B9 1.846(11) . ?
B4 H4 1.1000 . ?
B5 C1 1.632(7) . ?
B5 B10 1.692(12) . ?
B5 B11 1.832(10) . ?
B5 H5 1.1000 . ?
B7 C2 1.644(8) . ?
B7 B12 1.657(9) . ?
B7 B11 1.806(9) . ?
B7 B8 1.818(11) . ?
B7 H7 1.1000 . ?
B8 C2 1.696(8) . ?
B8 B9 1.719(10) . ?
B8 B12 1.757(10) . ?
B8 H8 1.1000 . ?
B9 B10 1.770(12) . ?
B9 B12 1.833(12) . ?
B9 H9 1.1000 . ?
B10 B11 1.702(11) . ?
B10 B12 1.738(12) . ?
B10 H10 1.1000 . ?
B11 B12 1.707(12) . ?
B11 H11X 1.1002 . ?
B11 H11Y 1.1109 . ?
B12 H12 1.1000 . ?
C1 C2 1.590(6) . ?
C1 S1 1.774(5) . ?
C2 S2 1.762(5) . ?
C3 C7 1.430(9) . ?
C3 C4 1.449(8) . ?
C3 C9 1.504(9) . ?
C3 Co1 2.085(5) . ?
C4 C5 1.426(7) . ?
C4 C10 1.537(8) . ?
C4 Co1 2.034(5) . ?
C5 C6 1.388(7) . ?
C5 C11 1.431(7) . ?
C5 Co1 2.103(5) . ?
C6 C7 1.456(8) . ?
C6 C12 1.489(8) . ?
C6 Co1 2.034(5) . ?
C7 C8 1.473(8) . ?
C7 Co1 2.090(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.581(7) . ?
C13 S1 1.809(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O2 1.237(6) . ?
C14 O1 1.316(6) . ?
Co1 O1 1.902(3) . ?
Co1 S1 2.2363(13) . ?
Co1 S2 2.2529(13) . ?

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
B8 B3 C1 102.2(4) . . ?
B8 B3 C2 58.5(3) . . ?
C1 B3 C2 54.0(3) . . ?
B8 B3 B4 108.7(5) . . ?
C1 B3 B4 59.6(3) . . ?
C2 B3 B4 103.5(4) . . ?
B8 B3 B9 58.6(4) . . ?
C1 B3 B9 104.3(4) . . ?
C2 B3 B9 102.6(5) . . ?
B4 B3 B9 61.9(4) . . ?
B8 B3 H3 122.9 . . ?
C1 B3 H3 126.0 . . ?
C2 B3 H3 126.5 . . ?
B4 B3 H3 120.7 . . ?
B9 B3 H3 123.2 . . ?
C1 B4 B5 55.0(3) . . ?
C1 B4 B10 96.5(5) . . ?
B5 B4 B10 56.8(4) . . ?
C1 B4 B3 58.9(3) . . ?
B5 B4 B3 105.0(4) . . ?
B10 B4 B3 103.0(5) . . ?
C1 B4 B9 101.8(4) . . ?
B5 B4 B9 104.9(5) . . ?
B10 B4 B9 58.3(5) . . ?
B3 B4 B9 59.1(4) . . ?
C1 B4 H4 128.1 . . ?
B5 B4 H4 124.0 . . ?
B10 B4 H4 127.2 . . ?
B3 B4 H4 122.6 . . ?
B9 B4 H4 123.3 . . ?
C1 B5 B10 105.5(5) . . ?
C1 B5 B4 62.1(3) . . ?
B10 B5 B4 62.0(5) . . ?
C1 B5 B11 107.4(4) . . ?
B10 B5 B11 57.6(5) . . ?
B4 B5 B11 111.8(6) . . ?
C1 B5 H5 113.6 . . ?
B10 B5 H5 140.5 . . ?
B4 B5 H5 134.1 . . ?
B11 B5 H5 112.6 . . ?
C2 B7 B12 106.0(5) . . ?
C2 B7 B11 107.3(5) . . ?
B12 B7 B11 58.9(4) . . ?
C2 B7 B8 58.4(4) . . ?
B12 B7 B8 60.5(4) . . ?
B11 B7 B8 107.9(5) . . ?
C2 B7 H7 114.4 . . ?
B12 B7 H7 138.8 . . ?
B11 B7 H7 113.3 . . ?
B8 B7 H7 137.9 . . ?
C2 B8 B3 62.1(4) . . ?
C2 B8 B9 108.7(5) . . ?
B3 B8 B9 63.1(4) . . ?
C2 B8 B12 99.5(5) . . ?
B3 B8 B12 111.4(5) . . ?
B9 B8 B12 63.6(4) . . ?
C2 B8 B7 55.7(3) . . ?
B3 B8 B7 109.3(5) . . ?
B9 B8 B7 109.0(5) . . ?
B12 B8 B7 55.2(4) . . ?
C2 B8 H8 125.8 . . ?
B3 B8 H8 117.6 . . ?
B9 B8 H8 118.2 . . ?
B12 B8 H8 124.2 . . ?
B7 B8 H8 124.0 . . ?
B8 B9 B10 104.1(6) . . ?
B8 B9 B3 58.3(4) . . ?
B10 B9 B3 103.6(5) . . ?
B8 B9 B12 59.2(4) . . ?
B10 B9 B12 57.6(5) . . ?
B3 B9 B12 104.3(4) . . ?
B8 B9 B4 106.2(4) . . ?
B10 B9 B4 59.1(5) . . ?
B3 B9 B4 59.0(4) . . ?
B12 B9 B4 105.8(5) . . ?
B8 B9 H9 123.2 . . ?
B10 B9 H9 124.6 . . ?
B3 B9 H9 124.3 . . ?
B12 B9 H9 123.5 . . ?
B4 B9 H9 122.3 . . ?
B5 B10 B11 65.4(5) . . ?
B5 B10 B12 109.6(5) . . ?
B11 B10 B12 59.5(5) . . ?
B5 B10 B9 112.0(5) . . ?
B11 B10 B9 115.3(6) . . ?
B12 B10 B9 63.0(5) . . ?
B5 B10 B4 61.3(5) . . ?
B11 B10 B4 117.8(5) . . ?
B12 B10 B4 112.8(5) . . ?
B9 B10 B4 62.6(5) . . ?
B5 B10 H10 120.0 . . ?
B11 B10 H10 115.7 . . ?
B12 B10 H10 121.4 . . ?
B9 B10 H10 117.9 . . ?
B4 B10 H10 117.2 . . ?
B10 B11 B12 61.3(5) . . ?
B10 B11 B7 103.0(5) . . ?
B12 B11 B7 56.2(4) . . ?
B10 B11 B5 57.1(5) . . ?
B12 B11 B5 104.7(5) . . ?
B7 B11 B5 101.4(4) . . ?
B10 B11 H11X 104.0 . . ?
B12 B11 H11X 103.1 . . ?
B7 B11 H11X 129.2 . . ?
B5 B11 H11X 129.4 . . ?
B10 B11 H11Y 137.1 . . ?
B12 B11 H11Y 138.2 . . ?
B7 B11 H11Y 82.1 . . ?
B5 B11 H11Y 80.1 . . ?
H11X B11 H11Y 105.0 . . ?
B7 B12 B11 64.9(4) . . ?
B7 B12 B10 107.9(5) . . ?
B11 B12 B10 59.2(5) . . ?
B7 B12 B8 64.3(4) . . ?
B11 B12 B8 115.5(5) . . ?
B10 B12 B8 103.9(6) . . ?
B7 B12 B9 111.1(5) . . ?
B11 B12 B9 111.9(6) . . ?
B10 B12 B9 59.4(5) . . ?
B8 B12 B9 57.2(4) . . ?
B7 B12 H12 118.0 . . ?
B11 B12 H12 116.5 . . ?
B10 B12 H12 125.6 . . ?
B8 B12 H12 121.0 . . ?
B9 B12 H12 121.4 . . ?
C2 C1 B5 111.7(4) . . ?
C2 C1 B3 63.3(3) . . ?
B5 C1 B3 113.8(4) . . ?
C2 C1 B4 112.7(4) . . ?
B5 C1 B4 62.9(4) . . ?
B3 C1 B4 61.6(4) . . ?
C2 C1 S1 118.7(3) . . ?
B5 C1 S1 123.0(4) . . ?
B3 C1 S1 111.4(3) . . ?
B4 C1 S1 115.2(4) . . ?
C1 C2 B7 112.2(4) . . ?
C1 C2 B8 110.1(4) . . ?
B7 C2 B8 65.9(4) . . ?
C1 C2 B3 62.7(3) . . ?
B7 C2 B3 115.7(4) . . ?
B8 C2 B3 59.4(4) . . ?
C1 C2 S2 116.8(3) . . ?
B7 C2 S2 122.9(4) . . ?
B8 C2 S2 118.6(4) . . ?
B3 C2 S2 111.7(3) . . ?
C7 C3 C4 108.7(5) . . ?
C7 C3 C9 130.4(6) . . ?
C4 C3 C9 120.8(6) . . ?
C7 C3 Co1 70.1(3) . . ?
C4 C3 Co1 67.5(3) . . ?
C9 C3 Co1 125.5(4) . . ?
C5 C4 C3 107.6(5) . . ?
C5 C4 C10 124.9(6) . . ?
C3 C4 C10 126.8(5) . . ?
C5 C4 Co1 72.5(3) . . ?
C3 C4 Co1 71.3(3) . . ?
C10 C4 Co1 128.6(4) . . ?
C6 C5 C4 107.5(5) . . ?
C6 C5 C11 127.2(5) . . ?
C4 C5 C11 124.9(5) . . ?
C6 C5 Co1 67.7(3) . . ?
C4 C5 Co1 67.3(3) . . ?
C11 C5 Co1 124.5(4) . . ?
C5 C6 C7 110.8(5) . . ?
C5 C6 C12 124.8(5) . . ?
C7 C6 C12 123.3(5) . . ?
C5 C6 Co1 73.1(3) . . ?
C7 C6 Co1 71.4(3) . . ?
C12 C6 Co1 131.8(4) . . ?
C3 C7 C6 104.9(5) . . ?
C3 C7 C8 128.6(6) . . ?
C6 C7 C8 126.4(6) . . ?
C3 C7 Co1 69.8(3) . . ?
C6 C7 Co1 67.3(3) . . ?
C8 C7 Co1 128.4(4) . . ?
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 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 S1 109.5(3) . . ?
C14 C13 H13A 109.8 . . ?
S1 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
S1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O2 C14 O1 119.5(5) . . ?
O2 C14 C13 119.2(4) . . ?
O1 C14 C13 119.5(4) . . ?
O1 Co1 C6 107.00(19) . . ?
O1 Co1 C4 106.6(2) . . ?
C6 Co1 C4 67.8(2) . . ?
O1 Co1 C3 147.7(2) . . ?
C6 Co1 C3 67.5(2) . . ?
C4 Co1 C3 41.2(2) . . ?
O1 Co1 C7 148.1(2) . . ?
C6 Co1 C7 41.3(2) . . ?
C4 Co1 C7 69.1(2) . . ?
C3 Co1 C7 40.0(2) . . ?
O1 Co1 C5 88.33(19) . . ?
C6 Co1 C5 39.17(19) . . ?
C4 Co1 C5 40.3(2) . . ?
C3 Co1 C5 67.3(2) . . ?
C7 Co1 C5 67.9(2) . . ?
O1 Co1 S1 88.44(11) . . ?
C6 Co1 S1 160.95(16) . . ?
C4 Co1 S1 97.50(16) . . ?
C3 Co1 S1 93.48(16) . . ?
C7 Co1 S1 123.27(19) . . ?
C5 Co1 S1 133.62(15) . . ?
O1 Co1 S2 90.64(13) . . ?
C6 Co1 S2 98.56(14) . . ?
C4 Co1 S2 160.31(18) . . ?
C3 Co1 S2 121.41(19) . . ?
C7 Co1 S2 91.27(16) . . ?
C5 Co1 S2 134.08(15) . . ?
S1 Co1 S2 92.22(5) . . ?
C14 O1 Co1 121.3(3) . . ?
C1 S1 C13 103.0(2) . . ?
C1 S1 Co1 105.60(14) . . ?
C13 S1 Co1 99.25(16) . . ?
C2 S2 Co1 106.47(16) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 1009708'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H19 B10 Co O2 S2'
_chemical_formula_weight         402.40

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'
B B 0.0013 0.0007 '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'
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'

_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                   6.5496(8)
_cell_length_b                   12.0999(15)
_cell_length_c                   22.472(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.648(2)
_cell_angle_gamma                90.00
_cell_volume                     1775.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_T_max  0.8128
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11610
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3461
_reflns_number_gt                2561
_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. 
;

_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)+(0.0486P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3461
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_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 0.72055(7) 0.79379(3) 0.950865(18) 0.02871(16) Uani 1 1 d . . .
S2 S 0.66587(13) 0.75166(6) 0.85690(4) 0.0279(2) Uani 1 1 d . . .
S1 S 0.88420(14) 0.95462(7) 0.93483(4) 0.0336(2) Uani 1 1 d . . .
O2 O 0.7588(4) 0.53211(17) 0.89484(11) 0.0389(6) Uani 1 1 d . . .
O1 O 1.0857(4) 0.55435(19) 0.93013(12) 0.0462(7) Uani 1 1 d . . .
C9 C 0.9253(6) 0.5920(3) 0.90913(15) 0.0316(8) Uani 1 1 d . . .
C1 C 0.8197(5) 0.9794(2) 0.85793(14) 0.0248(7) Uani 1 1 d . . .
C8 C 0.8949(5) 0.7112(3) 0.89890(14) 0.0284(8) Uani 1 1 d . . .
H8A H 1.018(5) 0.751(2) 0.8887(15) 0.034 Uiso 1 1 calc . . .
C6 C 0.7604(7) 0.7809(3) 1.04155(16) 0.0477(11) Uani 1 1 d . . .
H6A H 0.8838 0.7950 1.0637 0.057 Uiso 1 1 calc R . .
C2 C 0.7241(5) 0.8754(2) 0.81689(13) 0.0236(7) Uani 1 1 d . . .
B6 B 0.9717(6) 0.9136(3) 0.80703(16) 0.0282(9) Uani 1 1 d . . .
H6 H 1.1095 0.8643 0.8197 0.034 Uiso 1 1 calc R . .
B3 B 0.5627(6) 0.9819(3) 0.83283(18) 0.0305(9) Uani 1 1 d . . .
H3 H 0.4377 0.9758 0.8625 0.037 Uiso 1 1 calc R . .
B4 B 0.5478(6) 0.9175(3) 0.76188(17) 0.0311(9) Uani 1 1 d . . .
H4 H 0.4124 0.8695 0.7453 0.037 Uiso 1 1 calc R . .
B10 B 0.6882(6) 0.9992(3) 0.71411(18) 0.0370(10) Uani 1 1 d . . .
H10 H 0.6438 1.0064 0.6660 0.044 Uiso 1 1 calc R . .
B11 B 0.9490(6) 0.9970(3) 0.74287(17) 0.0337(9) Uani 1 1 d . . .
H11 H 1.0744 1.0032 0.7133 0.040 Uiso 1 1 calc R . .
B5 B 0.7978(6) 0.8759(3) 0.74576(17) 0.0312(9) Uani 1 1 d . . .
H5 H 0.8231 0.8018 0.7190 0.037 Uiso 1 1 calc R . .
B8 B 0.7139(6) 1.1009(3) 0.83015(18) 0.0348(10) Uani 1 1 d . . .
H8 H 0.6875 1.1739 0.8577 0.042 Uiso 1 1 calc R . .
B7 B 0.9651(6) 1.0592(3) 0.81534(18) 0.0327(9) Uani 1 1 d . . .
H7 H 1.1008 1.1049 0.8338 0.039 Uiso 1 1 calc R . .
B12 B 0.7928(6) 1.1119(3) 0.75676(19) 0.0358(10) Uani 1 1 d . . .
H12 H 0.8177 1.1927 0.7361 0.043 Uiso 1 1 calc R . .
B9 B 0.5418(6) 1.0633(3) 0.76847(19) 0.0364(10) Uani 1 1 d . . .
H9 H 0.4029 1.1115 0.7556 0.044 Uiso 1 1 calc R . .
C4 C 0.5075(7) 0.6942(3) 0.98531(18) 0.0509(12) Uani 1 1 d . . .
H4A H 0.4336 0.6403 0.9633 0.061 Uiso 1 1 calc R . .
C5 C 0.6974(7) 0.6799(3) 1.01721(17) 0.0447(10) Uani 1 1 d . . .
H5A H 0.7697 0.6138 1.0214 0.054 Uiso 1 1 calc R . .
C10 C 0.7799(7) 0.4144(3) 0.90290(19) 0.0532(11) Uani 1 1 d . . .
H10A H 0.8870 0.3876 0.8800 0.080 Uiso 1 1 calc R . .
H10B H 0.6533 0.3788 0.8897 0.080 Uiso 1 1 calc R . .
H10C H 0.8135 0.3984 0.9444 0.080 Uiso 1 1 calc R . .
C7 C 0.6036(8) 0.8584(4) 1.02665(17) 0.0551(12) Uani 1 1 d . . .
H7A H 0.6052 0.9323 1.0380 0.066 Uiso 1 1 calc R . .
C3 C 0.4473(7) 0.8062(4) 0.99246(19) 0.0550(13) Uani 1 1 d . . .
H3A H 0.3253 0.8383 0.9770 0.066 Uiso 1 1 calc R . .


_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 C8 1.971(3) . ?
Co1 C6 2.039(4) . ?
Co1 C4 2.043(3) . ?
Co1 C5 2.045(3) . ?
Co1 C7 2.076(3) . ?
Co1 C3 2.091(4) . ?
Co1 S2 2.1735(10) . ?
Co1 S1 2.2645(10) . ?
S2 C8 1.775(4) . ?
S2 C2 1.803(3) . ?
S1 C1 1.771(3) . ?
O2 C9 1.327(4) . ?
O2 C10 1.441(4) . ?
O1 C9 1.206(4) . ?
C9 C8 1.471(4) . ?
C1 C2 1.653(4) . ?
C1 B7 1.704(4) . ?
C1 B8 1.721(5) . ?
C1 B3 1.732(5) . ?
C1 B6 1.766(4) . ?
C8 H8A 0.98(3) . ?
C6 C5 1.388(6) . ?
C6 C7 1.410(6) . ?
C6 H6A 0.9300 . ?
C2 B4 1.700(5) . ?
C2 B5 1.707(4) . ?
C2 B6 1.718(5) . ?
C2 B3 1.722(4) . ?
B6 B11 1.756(5) . ?
B6 B7 1.773(5) . ?
B6 B5 1.774(6) . ?
B6 H6 1.1000 . ?
B3 B9 1.746(5) . ?
B3 B8 1.751(5) . ?
B3 B4 1.770(5) . ?
B3 H3 1.1000 . ?
B4 B9 1.770(5) . ?
B4 B10 1.770(5) . ?
B4 B5 1.778(5) . ?
B4 H4 1.1000 . ?
B10 B12 1.772(6) . ?
B10 B11 1.777(6) . ?
B10 B5 1.779(6) . ?
B10 B9 1.789(5) . ?
B10 H10 1.1000 . ?
B11 B12 1.769(5) . ?
B11 B5 1.773(5) . ?
B11 B7 1.789(6) . ?
B11 H11 1.1000 . ?
B5 H5 1.1000 . ?
B8 B12 1.773(5) . ?
B8 B9 1.774(6) . ?
B8 B7 1.778(5) . ?
B8 H8 1.1000 . ?
B7 B12 1.781(6) . ?
B7 H7 1.1000 . ?
B12 B9 1.785(5) . ?
B12 H12 1.1000 . ?
B9 H9 1.1000 . ?
C4 C5 1.395(6) . ?
C4 C3 1.425(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 C3 1.382(6) . ?
C7 H7A 0.9300 . ?
C3 H3A 0.9300 . ?

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
C8 Co1 C6 121.34(15) . . ?
C8 Co1 C4 111.81(15) . . ?
C6 Co1 C4 67.20(18) . . ?
C8 Co1 C5 99.84(14) . . ?
C6 Co1 C5 39.75(16) . . ?
C4 Co1 C5 39.91(16) . . ?
C8 Co1 C7 161.31(17) . . ?
C6 Co1 C7 40.07(16) . . ?
C4 Co1 C7 66.58(17) . . ?
C5 Co1 C7 66.52(15) . . ?
C8 Co1 C3 149.27(18) . . ?
C6 Co1 C3 66.65(18) . . ?
C4 Co1 C3 40.30(15) . . ?
C5 Co1 C3 66.79(16) . . ?
C7 Co1 C3 38.73(17) . . ?
C8 Co1 S2 50.43(11) . . ?
C6 Co1 S2 161.91(12) . . ?
C4 Co1 S2 99.55(13) . . ?
C5 Co1 S2 122.28(12) . . ?
C7 Co1 S2 147.42(15) . . ?
C3 Co1 S2 111.81(15) . . ?
C8 Co1 S1 92.13(10) . . ?
C6 Co1 S1 101.57(12) . . ?
C4 Co1 S1 156.04(12) . . ?
C5 Co1 S1 139.39(14) . . ?
C7 Co1 S1 91.03(13) . . ?
C3 Co1 S1 116.28(13) . . ?
S2 Co1 S1 95.15(3) . . ?
C8 S2 C2 106.90(15) . . ?
C8 S2 Co1 58.85(10) . . ?
C2 S2 Co1 105.36(11) . . ?
C1 S1 Co1 102.83(10) . . ?
C9 O2 C10 116.2(3) . . ?
O1 C9 O2 124.1(3) . . ?
O1 C9 C8 122.3(3) . . ?
O2 C9 C8 113.5(3) . . ?
C2 C1 B7 108.8(2) . . ?
C2 C1 B8 109.0(3) . . ?
B7 C1 B8 62.5(2) . . ?
C2 C1 B3 61.1(2) . . ?
B7 C1 B3 112.3(3) . . ?
B8 C1 B3 61.0(2) . . ?
C2 C1 B6 60.23(18) . . ?
B7 C1 B6 61.41(19) . . ?
B8 C1 B6 112.4(2) . . ?
B3 C1 B6 112.4(3) . . ?
C2 C1 S1 117.7(2) . . ?
B7 C1 S1 123.0(2) . . ?
B8 C1 S1 123.8(2) . . ?
B3 C1 S1 118.0(2) . . ?
B6 C1 S1 117.0(2) . . ?
C9 C8 S2 116.9(3) . . ?
C9 C8 Co1 118.8(2) . . ?
S2 C8 Co1 70.72(12) . . ?
C9 C8 H8A 114.5(19) . . ?
S2 C8 H8A 114(2) . . ?
Co1 C8 H8A 114.5(18) . . ?
C5 C6 C7 107.7(4) . . ?
C5 C6 Co1 70.3(2) . . ?
C7 C6 Co1 71.4(2) . . ?
C5 C6 H6A 126.1 . . ?
C7 C6 H6A 126.1 . . ?
Co1 C6 H6A 123.8 . . ?
C1 C2 B4 112.4(2) . . ?
C1 C2 B5 113.4(2) . . ?
B4 C2 B5 62.9(2) . . ?
C1 C2 B6 63.15(19) . . ?
B4 C2 B6 114.7(2) . . ?
B5 C2 B6 62.4(2) . . ?
C1 C2 B3 61.7(2) . . ?
B4 C2 B3 62.3(2) . . ?
B5 C2 B3 114.7(3) . . ?
B6 C2 B3 115.3(2) . . ?
C1 C2 S2 116.1(2) . . ?
B4 C2 S2 116.9(2) . . ?
B5 C2 S2 123.9(2) . . ?
B6 C2 S2 121.8(2) . . ?
B3 C2 S2 111.06(19) . . ?
C2 B6 B11 104.0(3) . . ?
C2 B6 C1 56.62(17) . . ?
B11 B6 C1 105.0(3) . . ?
C2 B6 B7 102.8(2) . . ?
B11 B6 B7 60.9(2) . . ?
C1 B6 B7 57.57(18) . . ?
C2 B6 B5 58.50(19) . . ?
B11 B6 B5 60.3(2) . . ?
C1 B6 B5 105.0(2) . . ?
B7 B6 B5 108.5(3) . . ?
C2 B6 H6 125.7 . . ?
B11 B6 H6 122.5 . . ?
C1 B6 H6 124.8 . . ?
B7 B6 H6 122.6 . . ?
B5 B6 H6 121.6 . . ?
C2 B3 C1 57.17(19) . . ?
C2 B3 B9 104.9(3) . . ?
C1 B3 B9 106.8(3) . . ?
C2 B3 B8 104.4(3) . . ?
C1 B3 B8 59.2(2) . . ?
B9 B3 B8 60.9(2) . . ?
C2 B3 B4 58.2(2) . . ?
C1 B3 B4 105.5(2) . . ?
B9 B3 B4 60.5(2) . . ?
B8 B3 B4 108.7(3) . . ?
C2 B3 H3 125.2 . . ?
C1 B3 H3 123.6 . . ?
B9 B3 H3 121.9 . . ?
B8 B3 H3 121.8 . . ?
B4 B3 H3 121.9 . . ?
C2 B4 B3 59.5(2) . . ?
C2 B4 B9 104.8(3) . . ?
B3 B4 B9 59.1(2) . . ?
C2 B4 B10 104.7(3) . . ?
B3 B4 B10 107.9(3) . . ?
B9 B4 B10 60.7(2) . . ?
C2 B4 B5 58.7(2) . . ?
B3 B4 B5 108.9(3) . . ?
B9 B4 B5 109.0(3) . . ?
B10 B4 B5 60.2(2) . . ?
C2 B4 H4 124.7 . . ?
B3 B4 H4 121.4 . . ?
B9 B4 H4 122.2 . . ?
B10 B4 H4 122.3 . . ?
B5 B4 H4 120.8 . . ?
B4 B10 B12 107.4(3) . . ?
B4 B10 B11 107.6(3) . . ?
B12 B10 B11 59.8(2) . . ?
B4 B10 B5 60.1(2) . . ?
B12 B10 B5 107.7(3) . . ?
B11 B10 B5 59.8(2) . . ?
B4 B10 B9 59.6(2) . . ?
B12 B10 B9 60.2(2) . . ?
B11 B10 B9 108.1(3) . . ?
B5 B10 B9 108.2(3) . . ?
B4 B10 H10 122.1 . . ?
B12 B10 H10 122.0 . . ?
B11 B10 H10 121.9 . . ?
B5 B10 H10 121.7 . . ?
B9 B10 H10 121.5 . . ?
B6 B11 B12 108.6(2) . . ?
B6 B11 B5 60.4(2) . . ?
B12 B11 B5 108.1(3) . . ?
B6 B11 B10 108.8(3) . . ?
B12 B11 B10 60.0(2) . . ?
B5 B11 B10 60.2(2) . . ?
B6 B11 B7 60.0(2) . . ?
B12 B11 B7 60.1(2) . . ?
B5 B11 B7 107.8(2) . . ?
B10 B11 B7 108.0(3) . . ?
B6 B11 H11 121.2 . . ?
B12 B11 H11 121.6 . . ?
B5 B11 H11 121.7 . . ?
B10 B11 H11 121.5 . . ?
B7 B11 H11 121.9 . . ?
C2 B5 B11 103.8(3) . . ?
C2 B5 B6 59.1(2) . . ?
B11 B5 B6 59.4(2) . . ?
C2 B5 B4 58.33(19) . . ?
B11 B5 B4 107.4(3) . . ?
B6 B5 B4 108.2(3) . . ?
C2 B5 B10 104.0(2) . . ?
B11 B5 B10 60.0(2) . . ?
B6 B5 B10 107.9(3) . . ?
B4 B5 B10 59.7(2) . . ?
C2 B5 H5 125.2 . . ?
B11 B5 H5 123.0 . . ?
B6 B5 H5 121.3 . . ?
B4 B5 H5 121.6 . . ?
B10 B5 H5 122.6 . . ?
C1 B8 B3 59.8(2) . . ?
C1 B8 B12 105.2(3) . . ?
B3 B8 B12 107.6(3) . . ?
C1 B8 B9 106.0(3) . . ?
B3 B8 B9 59.4(2) . . ?
B12 B8 B9 60.5(2) . . ?
C1 B8 B7 58.26(19) . . ?
B3 B8 B7 107.9(3) . . ?
B12 B8 B7 60.2(2) . . ?
B9 B8 B7 108.7(3) . . ?
C1 B8 H8 124.0 . . ?
B3 B8 H8 121.7 . . ?
B12 B8 H8 122.3 . . ?
B9 B8 H8 121.8 . . ?
B7 B8 H8 121.5 . . ?
C1 B7 B6 61.02(18) . . ?
C1 B7 B8 59.19(19) . . ?
B6 B7 B8 109.4(3) . . ?
C1 B7 B12 105.6(3) . . ?
B6 B7 B12 107.3(3) . . ?
B8 B7 B12 59.8(2) . . ?
C1 B7 B11 106.2(3) . . ?
B6 B7 B11 59.1(2) . . ?
B8 B7 B11 107.6(3) . . ?
B12 B7 B11 59.4(2) . . ?
C1 B7 H7 123.0 . . ?
B6 B7 H7 120.9 . . ?
B8 B7 H7 121.2 . . ?
B12 B7 H7 122.9 . . ?
B11 B7 H7 122.8 . . ?
B11 B12 B10 60.2(2) . . ?
B11 B12 B8 108.8(3) . . ?
B10 B12 B8 108.4(3) . . ?
B11 B12 B7 60.5(2) . . ?
B10 B12 B7 108.6(3) . . ?
B8 B12 B7 60.0(2) . . ?
B11 B12 B9 108.6(3) . . ?
B10 B12 B9 60.4(2) . . ?
B8 B12 B9 59.8(2) . . ?
B7 B12 B9 108.0(3) . . ?
B11 B12 H12 121.1 . . ?
B10 B12 H12 121.3 . . ?
B8 B12 H12 121.6 . . ?
B7 B12 H12 121.5 . . ?
B9 B12 H12 121.7 . . ?
B3 B9 B4 60.4(2) . . ?
B3 B9 B8 59.7(2) . . ?
B4 B9 B8 107.7(3) . . ?
B3 B9 B12 107.3(3) . . ?
B4 B9 B12 106.8(3) . . ?
B8 B9 B12 59.8(2) . . ?
B3 B9 B10 108.1(3) . . ?
B4 B9 B10 59.7(2) . . ?
B8 B9 B10 107.7(3) . . ?
B12 B9 B10 59.4(2) . . ?
B3 B9 H9 121.6 . . ?
B4 B9 H9 122.0 . . ?
B8 B9 H9 121.9 . . ?
B12 B9 H9 122.6 . . ?
B10 B9 H9 121.9 . . ?
C5 C4 C3 107.7(4) . . ?
C5 C4 Co1 70.1(2) . . ?
C3 C4 Co1 71.7(2) . . ?
C5 C4 H4A 126.2 . . ?
C3 C4 H4A 126.2 . . ?
Co1 C4 H4A 123.7 . . ?
C6 C5 C4 108.5(4) . . ?
C6 C5 Co1 69.9(2) . . ?
C4 C5 Co1 70.0(2) . . ?
C6 C5 H5A 125.7 . . ?
C4 C5 H5A 125.7 . . ?
Co1 C5 H5A 125.9 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C7 C6 108.7(4) . . ?
C3 C7 Co1 71.2(2) . . ?
C6 C7 Co1 68.6(2) . . ?
C3 C7 H7A 125.6 . . ?
C6 C7 H7A 125.6 . . ?
Co1 C7 H7A 126.2 . . ?
C7 C3 C4 107.3(4) . . ?
C7 C3 Co1 70.1(2) . . ?
C4 C3 Co1 68.0(2) . . ?
C7 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
Co1 C3 H3A 127.1 . . ?

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
C6 Co1 S2 C8 -69.1(4) . . . . ?
C4 Co1 S2 C8 -110.47(18) . . . . ?
C5 Co1 S2 C8 -74.94(18) . . . . ?
C7 Co1 S2 C8 -171.4(3) . . . . ?
C3 Co1 S2 C8 -150.50(18) . . . . ?
S1 Co1 S2 C8 88.51(13) . . . . ?
C8 Co1 S2 C2 -100.73(16) . . . . ?
C6 Co1 S2 C2 -169.8(4) . . . . ?
C4 Co1 S2 C2 148.80(17) . . . . ?
C5 Co1 S2 C2 -175.67(17) . . . . ?
C7 Co1 S2 C2 87.8(2) . . . . ?
C3 Co1 S2 C2 108.77(16) . . . . ?
S1 Co1 S2 C2 -12.22(11) . . . . ?
C8 Co1 S1 C1 65.97(15) . . . . ?
C6 Co1 S1 C1 -171.43(15) . . . . ?
C4 Co1 S1 C1 -112.3(4) . . . . ?
C5 Co1 S1 C1 173.79(19) . . . . ?
C7 Co1 S1 C1 -132.46(18) . . . . ?
C3 Co1 S1 C1 -101.92(18) . . . . ?
S2 Co1 S1 C1 15.51(11) . . . . ?
C10 O2 C9 O1 -3.1(5) . . . . ?
C10 O2 C9 C8 179.0(3) . . . . ?
Co1 S1 C1 C2 -15.5(2) . . . . ?
Co1 S1 C1 B7 -156.3(2) . . . . ?
Co1 S1 C1 B8 126.9(2) . . . . ?
Co1 S1 C1 B3 54.7(2) . . . . ?
Co1 S1 C1 B6 -84.3(2) . . . . ?
O1 C9 C8 S2 170.1(3) . . . . ?
O2 C9 C8 S2 -11.9(4) . . . . ?
O1 C9 C8 Co1 -108.1(3) . . . . ?
O2 C9 C8 Co1 69.9(3) . . . . ?
C2 S2 C8 C9 -148.7(2) . . . . ?
Co1 S2 C8 C9 113.3(3) . . . . ?
C2 S2 C8 Co1 98.04(12) . . . . ?
C6 Co1 C8 C9 49.4(4) . . . . ?
C4 Co1 C8 C9 -26.4(3) . . . . ?
C5 Co1 C8 C9 13.3(3) . . . . ?
C7 Co1 C8 C9 54.8(7) . . . . ?
C3 Co1 C8 C9 -47.2(5) . . . . ?
S2 Co1 C8 C9 -110.7(3) . . . . ?
S1 Co1 C8 C9 154.4(3) . . . . ?
C6 Co1 C8 S2 160.14(14) . . . . ?
C4 Co1 C8 S2 84.33(17) . . . . ?
C5 Co1 C8 S2 124.05(15) . . . . ?
C7 Co1 C8 S2 165.5(5) . . . . ?
C3 Co1 C8 S2 63.5(3) . . . . ?
S1 Co1 C8 S2 -94.92(9) . . . . ?
C8 Co1 C6 C5 -65.2(3) . . . . ?
C4 Co1 C6 C5 37.3(2) . . . . ?
C7 Co1 C6 C5 117.5(4) . . . . ?
C3 Co1 C6 C5 81.2(3) . . . . ?
S2 Co1 C6 C5 -7.7(6) . . . . ?
S1 Co1 C6 C5 -164.9(2) . . . . ?
C8 Co1 C6 C7 177.3(3) . . . . ?
C4 Co1 C6 C7 -80.2(3) . . . . ?
C5 Co1 C6 C7 -117.5(4) . . . . ?
C3 Co1 C6 C7 -36.2(3) . . . . ?
S2 Co1 C6 C7 -125.2(4) . . . . ?
S1 Co1 C6 C7 77.6(3) . . . . ?
B7 C1 C2 B4 -68.3(3) . . . . ?
B8 C1 C2 B4 -1.8(3) . . . . ?
B3 C1 C2 B4 37.4(2) . . . . ?
B6 C1 C2 B4 -107.3(3) . . . . ?
S1 C1 C2 B4 145.9(2) . . . . ?
B7 C1 C2 B5 0.7(4) . . . . ?
B8 C1 C2 B5 67.3(3) . . . . ?
B3 C1 C2 B5 106.5(3) . . . . ?
B6 C1 C2 B5 -38.3(3) . . . . ?
S1 C1 C2 B5 -145.1(2) . . . . ?
B7 C1 C2 B6 39.1(3) . . . . ?
B8 C1 C2 B6 105.6(3) . . . . ?
B3 C1 C2 B6 144.8(3) . . . . ?
S1 C1 C2 B6 -106.8(3) . . . . ?
B7 C1 C2 B3 -105.7(3) . . . . ?
B8 C1 C2 B3 -39.2(2) . . . . ?
B6 C1 C2 B3 -144.8(3) . . . . ?
S1 C1 C2 B3 108.4(2) . . . . ?
B7 C1 C2 S2 153.3(2) . . . . ?
B8 C1 C2 S2 -140.2(2) . . . . ?
B3 C1 C2 S2 -101.0(2) . . . . ?
B6 C1 C2 S2 114.2(2) . . . . ?
S1 C1 C2 S2 7.4(3) . . . . ?
C8 S2 C2 C1 -56.1(2) . . . . ?
Co1 S2 C2 C1 5.4(2) . . . . ?
C8 S2 C2 B4 167.4(2) . . . . ?
Co1 S2 C2 B4 -131.1(2) . . . . ?
C8 S2 C2 B5 93.3(3) . . . . ?
Co1 S2 C2 B5 154.8(2) . . . . ?
C8 S2 C2 B6 17.2(3) . . . . ?
Co1 S2 C2 B6 78.7(2) . . . . ?
C8 S2 C2 B3 -123.9(2) . . . . ?
Co1 S2 C2 B3 -62.4(2) . . . . ?
C1 C2 B6 B11 -98.9(3) . . . . ?
B4 C2 B6 B11 4.9(3) . . . . ?
B5 C2 B6 B11 41.2(2) . . . . ?
B3 C2 B6 B11 -64.7(3) . . . . ?
S2 C2 B6 B11 155.7(2) . . . . ?
B4 C2 B6 C1 103.8(3) . . . . ?
B5 C2 B6 C1 140.1(3) . . . . ?
B3 C2 B6 C1 34.2(3) . . . . ?
S2 C2 B6 C1 -105.4(3) . . . . ?
C1 C2 B6 B7 -36.0(2) . . . . ?
B4 C2 B6 B7 67.8(3) . . . . ?
B5 C2 B6 B7 104.0(3) . . . . ?
B3 C2 B6 B7 -1.8(4) . . . . ?
S2 C2 B6 B7 -141.4(2) . . . . ?
C1 C2 B6 B5 -140.1(3) . . . . ?
B4 C2 B6 B5 -36.3(3) . . . . ?
B3 C2 B6 B5 -105.9(3) . . . . ?
S2 C2 B6 B5 114.5(3) . . . . ?
B7 C1 B6 C2 -137.2(3) . . . . ?
B8 C1 B6 C2 -99.7(3) . . . . ?
B3 C1 B6 C2 -33.1(2) . . . . ?
S1 C1 B6 C2 108.1(2) . . . . ?
C2 C1 B6 B11 97.1(3) . . . . ?
B7 C1 B6 B11 -40.1(3) . . . . ?
B8 C1 B6 B11 -2.6(4) . . . . ?
B3 C1 B6 B11 64.0(3) . . . . ?
S1 C1 B6 B11 -154.8(2) . . . . ?
C2 C1 B6 B7 137.2(3) . . . . ?
B8 C1 B6 B7 37.5(3) . . . . ?
B3 C1 B6 B7 104.1(3) . . . . ?
S1 C1 B6 B7 -114.7(3) . . . . ?
C2 C1 B6 B5 34.5(2) . . . . ?
B7 C1 B6 B5 -102.7(3) . . . . ?
B8 C1 B6 B5 -65.2(3) . . . . ?
B3 C1 B6 B5 1.4(3) . . . . ?
S1 C1 B6 B5 142.6(2) . . . . ?
B4 C2 B3 C1 -140.6(2) . . . . ?
B5 C2 B3 C1 -104.4(3) . . . . ?
B6 C2 B3 C1 -34.7(3) . . . . ?
S2 C2 B3 C1 109.1(2) . . . . ?
C1 C2 B3 B9 100.6(3) . . . . ?
B4 C2 B3 B9 -40.1(3) . . . . ?
B5 C2 B3 B9 -3.8(4) . . . . ?
B6 C2 B3 B9 65.8(4) . . . . ?
S2 C2 B3 B9 -150.3(2) . . . . ?
C1 C2 B3 B8 37.3(2) . . . . ?
B4 C2 B3 B8 -103.3(3) . . . . ?
B5 C2 B3 B8 -67.1(3) . . . . ?
B6 C2 B3 B8 2.6(4) . . . . ?
S2 C2 B3 B8 146.4(2) . . . . ?
C1 C2 B3 B4 140.6(2) . . . . ?
B5 C2 B3 B4 36.2(3) . . . . ?
B6 C2 B3 B4 105.9(3) . . . . ?
S2 C2 B3 B4 -110.3(2) . . . . ?
B7 C1 B3 C2 99.8(3) . . . . ?
B8 C1 B3 C2 136.9(3) . . . . ?
B6 C1 B3 C2 32.8(2) . . . . ?
S1 C1 B3 C2 -108.0(2) . . . . ?
C2 C1 B3 B9 -97.2(3) . . . . ?
B7 C1 B3 B9 2.6(3) . . . . ?
B8 C1 B3 B9 39.7(3) . . . . ?
B6 C1 B3 B9 -64.4(3) . . . . ?
S1 C1 B3 B9 154.8(2) . . . . ?
C2 C1 B3 B8 -136.9(3) . . . . ?
B7 C1 B3 B8 -37.1(3) . . . . ?
B6 C1 B3 B8 -104.1(3) . . . . ?
S1 C1 B3 B8 115.1(2) . . . . ?
C2 C1 B3 B4 -34.0(2) . . . . ?
B7 C1 B3 B4 65.8(3) . . . . ?
B8 C1 B3 B4 102.9(3) . . . . ?
B6 C1 B3 B4 -1.2(3) . . . . ?
S1 C1 B3 B4 -142.0(2) . . . . ?
C1 C2 B4 B3 -37.2(2) . . . . ?
B5 C2 B4 B3 -142.9(3) . . . . ?
B6 C2 B4 B3 -106.8(3) . . . . ?
S2 C2 B4 B3 100.9(2) . . . . ?
C1 C2 B4 B9 2.2(3) . . . . ?
B5 C2 B4 B9 -103.5(3) . . . . ?
B6 C2 B4 B9 -67.5(3) . . . . ?
B3 C2 B4 B9 39.4(2) . . . . ?
S2 C2 B4 B9 140.2(2) . . . . ?
C1 C2 B4 B10 65.2(3) . . . . ?
B5 C2 B4 B10 -40.5(2) . . . . ?
B6 C2 B4 B10 -4.4(3) . . . . ?
B3 C2 B4 B10 102.4(3) . . . . ?
S2 C2 B4 B10 -156.8(2) . . . . ?
C1 C2 B4 B5 105.7(3) . . . . ?
B6 C2 B4 B5 36.1(3) . . . . ?
B3 C2 B4 B5 142.9(3) . . . . ?
S2 C2 B4 B5 -116.2(2) . . . . ?
C1 B3 B4 C2 33.6(2) . . . . ?
B9 B3 B4 C2 134.4(3) . . . . ?
B8 B3 B4 C2 95.7(3) . . . . ?
C2 B3 B4 B9 -134.4(3) . . . . ?
C1 B3 B4 B9 -100.8(3) . . . . ?
B8 B3 B4 B9 -38.6(3) . . . . ?
C2 B3 B4 B10 -96.8(3) . . . . ?
C1 B3 B4 B10 -63.2(3) . . . . ?
B9 B3 B4 B10 37.6(3) . . . . ?
B8 B3 B4 B10 -1.0(4) . . . . ?
C2 B3 B4 B5 -33.0(2) . . . . ?
C1 B3 B4 B5 0.6(3) . . . . ?
B9 B3 B4 B5 101.4(3) . . . . ?
B8 B3 B4 B5 62.7(3) . . . . ?
C2 B4 B10 B12 -61.0(3) . . . . ?
B3 B4 B10 B12 1.2(4) . . . . ?
B9 B4 B10 B12 38.1(3) . . . . ?
B5 B4 B10 B12 -100.8(3) . . . . ?
C2 B4 B10 B11 2.0(3) . . . . ?
B3 B4 B10 B11 64.2(3) . . . . ?
B9 B4 B10 B11 101.1(3) . . . . ?
B5 B4 B10 B11 -37.8(3) . . . . ?
C2 B4 B10 B5 39.8(2) . . . . ?
B3 B4 B10 B5 102.0(3) . . . . ?
B9 B4 B10 B5 138.8(3) . . . . ?
C2 B4 B10 B9 -99.0(3) . . . . ?
B3 B4 B10 B9 -36.9(3) . . . . ?
B5 B4 B10 B9 -138.8(3) . . . . ?
C2 B6 B11 B12 60.4(3) . . . . ?
C1 B6 B11 B12 1.8(4) . . . . ?
B7 B6 B11 B12 -36.7(3) . . . . ?
B5 B6 B11 B12 100.7(3) . . . . ?
C2 B6 B11 B5 -40.3(2) . . . . ?
C1 B6 B11 B5 -98.9(3) . . . . ?
B7 B6 B11 B5 -137.4(3) . . . . ?
C2 B6 B11 B10 -3.3(3) . . . . ?
C1 B6 B11 B10 -61.9(3) . . . . ?
B7 B6 B11 B10 -100.4(3) . . . . ?
B5 B6 B11 B10 37.0(3) . . . . ?
C2 B6 B11 B7 97.1(3) . . . . ?
C1 B6 B11 B7 38.4(2) . . . . ?
B5 B6 B11 B7 137.4(3) . . . . ?
B4 B10 B11 B6 0.8(4) . . . . ?
B12 B10 B11 B6 101.1(3) . . . . ?
B5 B10 B11 B6 -37.1(2) . . . . ?
B9 B10 B11 B6 63.8(3) . . . . ?
B4 B10 B11 B12 -100.2(3) . . . . ?
B5 B10 B11 B12 -138.2(3) . . . . ?
B9 B10 B11 B12 -37.3(2) . . . . ?
B4 B10 B11 B5 37.9(2) . . . . ?
B12 B10 B11 B5 138.2(3) . . . . ?
B9 B10 B11 B5 100.9(3) . . . . ?
B4 B10 B11 B7 -62.7(3) . . . . ?
B12 B10 B11 B7 37.5(2) . . . . ?
B5 B10 B11 B7 -100.7(3) . . . . ?
B9 B10 B11 B7 0.3(3) . . . . ?
C1 C2 B5 B11 -2.1(4) . . . . ?
B4 C2 B5 B11 102.2(3) . . . . ?
B6 C2 B5 B11 -40.7(2) . . . . ?
B3 C2 B5 B11 66.2(3) . . . . ?
S2 C2 B5 B11 -152.2(2) . . . . ?
C1 C2 B5 B6 38.6(3) . . . . ?
B4 C2 B5 B6 142.9(3) . . . . ?
B3 C2 B5 B6 106.9(3) . . . . ?
S2 C2 B5 B6 -111.5(3) . . . . ?
C1 C2 B5 B4 -104.3(3) . . . . ?
B6 C2 B5 B4 -142.9(3) . . . . ?
B3 C2 B5 B4 -36.0(3) . . . . ?
S2 C2 B5 B4 105.7(3) . . . . ?
C1 C2 B5 B10 -64.1(3) . . . . ?
B4 C2 B5 B10 40.1(3) . . . . ?
B6 C2 B5 B10 -102.7(3) . . . . ?
B3 C2 B5 B10 4.2(4) . . . . ?
S2 C2 B5 B10 145.8(3) . . . . ?
B6 B11 B5 C2 40.6(2) . . . . ?
B12 B11 B5 C2 -61.0(3) . . . . ?
B10 B11 B5 C2 -98.4(3) . . . . ?
B7 B11 B5 C2 2.5(4) . . . . ?
B12 B11 B5 B6 -101.5(3) . . . . ?
B10 B11 B5 B6 -138.9(3) . . . . ?
B7 B11 B5 B6 -38.0(3) . . . . ?
B6 B11 B5 B4 101.2(3) . . . . ?
B12 B11 B5 B4 -0.3(4) . . . . ?
B10 B11 B5 B4 -37.7(3) . . . . ?
B7 B11 B5 B4 63.2(3) . . . . ?
B6 B11 B5 B10 138.9(3) . . . . ?
B12 B11 B5 B10 37.4(3) . . . . ?
B7 B11 B5 B10 100.9(3) . . . . ?
B11 B6 B5 C2 -132.6(3) . . . . ?
C1 B6 B5 C2 -33.7(2) . . . . ?
B7 B6 B5 C2 -94.0(2) . . . . ?
C2 B6 B5 B11 132.6(3) . . . . ?
C1 B6 B5 B11 98.9(3) . . . . ?
B7 B6 B5 B11 38.6(2) . . . . ?
C2 B6 B5 B4 32.7(2) . . . . ?
B11 B6 B5 B4 -99.9(3) . . . . ?
C1 B6 B5 B4 -1.0(3) . . . . ?
B7 B6 B5 B4 -61.2(3) . . . . ?
C2 B6 B5 B10 95.9(3) . . . . ?
B11 B6 B5 B10 -36.7(2) . . . . ?
C1 B6 B5 B10 62.2(3) . . . . ?
B7 B6 B5 B10 1.9(3) . . . . ?
B3 B4 B5 C2 33.3(2) . . . . ?
B9 B4 B5 C2 96.2(3) . . . . ?
B10 B4 B5 C2 133.6(3) . . . . ?
C2 B4 B5 B11 -95.7(3) . . . . ?
B3 B4 B5 B11 -62.4(3) . . . . ?
B9 B4 B5 B11 0.4(4) . . . . ?
B10 B4 B5 B11 37.8(3) . . . . ?
C2 B4 B5 B6 -33.0(2) . . . . ?
B3 B4 B5 B6 0.3(3) . . . . ?
B9 B4 B5 B6 63.1(3) . . . . ?
B10 B4 B5 B6 100.5(3) . . . . ?
C2 B4 B5 B10 -133.6(3) . . . . ?
B3 B4 B5 B10 -100.3(3) . . . . ?
B9 B4 B5 B10 -37.4(3) . . . . ?
B4 B10 B5 C2 -39.5(2) . . . . ?
B12 B10 B5 C2 60.8(3) . . . . ?
B11 B10 B5 C2 98.1(3) . . . . ?
B9 B10 B5 C2 -2.7(4) . . . . ?
B4 B10 B5 B11 -137.5(3) . . . . ?
B12 B10 B5 B11 -37.2(2) . . . . ?
B9 B10 B5 B11 -100.8(3) . . . . ?
B4 B10 B5 B6 -101.1(3) . . . . ?
B12 B10 B5 B6 -0.8(3) . . . . ?
B11 B10 B5 B6 36.5(2) . . . . ?
B9 B10 B5 B6 -64.3(3) . . . . ?
B12 B10 B5 B4 100.3(3) . . . . ?
B11 B10 B5 B4 137.5(3) . . . . ?
B9 B10 B5 B4 36.7(3) . . . . ?
C2 C1 B8 B3 39.3(2) . . . . ?
B7 C1 B8 B3 141.1(3) . . . . ?
B6 C1 B8 B3 104.0(3) . . . . ?
S1 C1 B8 B3 -106.0(3) . . . . ?
C2 C1 B8 B12 -62.5(3) . . . . ?
B7 C1 B8 B12 39.3(3) . . . . ?
B3 C1 B8 B12 -101.8(3) . . . . ?
B6 C1 B8 B12 2.3(4) . . . . ?
S1 C1 B8 B12 152.3(2) . . . . ?
C2 C1 B8 B9 0.5(3) . . . . ?
B7 C1 B8 B9 102.3(3) . . . . ?
B3 C1 B8 B9 -38.7(2) . . . . ?
B6 C1 B8 B9 65.3(3) . . . . ?
S1 C1 B8 B9 -144.7(2) . . . . ?
C2 C1 B8 B7 -101.8(3) . . . . ?
B3 C1 B8 B7 -141.1(3) . . . . ?
B6 C1 B8 B7 -37.0(3) . . . . ?
S1 C1 B8 B7 113.0(3) . . . . ?
C2 B3 B8 C1 -36.4(2) . . . . ?
B9 B3 B8 C1 -135.7(3) . . . . ?
B4 B3 B8 C1 -97.2(3) . . . . ?
C2 B3 B8 B12 61.3(3) . . . . ?
C1 B3 B8 B12 97.7(3) . . . . ?
B9 B3 B8 B12 -37.9(3) . . . . ?
B4 B3 B8 B12 0.5(4) . . . . ?
C2 B3 B8 B9 99.3(3) . . . . ?
C1 B3 B8 B9 135.7(3) . . . . ?
B4 B3 B8 B9 38.4(3) . . . . ?
C2 B3 B8 B7 -2.2(4) . . . . ?
C1 B3 B8 B7 34.2(2) . . . . ?
B9 B3 B8 B7 -101.5(3) . . . . ?
B4 B3 B8 B7 -63.1(4) . . . . ?
C2 C1 B7 B6 -38.5(3) . . . . ?
B8 C1 B7 B6 -140.6(3) . . . . ?
B3 C1 B7 B6 -104.2(3) . . . . ?
S1 C1 B7 B6 105.2(3) . . . . ?
C2 C1 B7 B8 102.1(3) . . . . ?
B3 C1 B7 B8 36.4(3) . . . . ?
B6 C1 B7 B8 140.6(3) . . . . ?
S1 C1 B7 B8 -114.2(3) . . . . ?
C2 C1 B7 B12 62.9(3) . . . . ?
B8 C1 B7 B12 -39.2(3) . . . . ?
B3 C1 B7 B12 -2.8(3) . . . . ?
B6 C1 B7 B12 101.5(3) . . . . ?
S1 C1 B7 B12 -153.4(2) . . . . ?
C2 C1 B7 B11 0.9(3) . . . . ?
B8 C1 B7 B11 -101.2(3) . . . . ?
B3 C1 B7 B11 -64.8(3) . . . . ?
B6 C1 B7 B11 39.5(3) . . . . ?
S1 C1 B7 B11 144.6(2) . . . . ?
C2 B6 B7 C1 35.6(2) . . . . ?
B11 B6 B7 C1 134.7(3) . . . . ?
B5 B6 B7 C1 96.3(3) . . . . ?
C2 B6 B7 B8 0.3(3) . . . . ?
B11 B6 B7 B8 99.4(3) . . . . ?
C1 B6 B7 B8 -35.3(3) . . . . ?
B5 B6 B7 B8 61.0(3) . . . . ?
C2 B6 B7 B12 -63.0(3) . . . . ?
B11 B6 B7 B12 36.1(2) . . . . ?
C1 B6 B7 B12 -98.6(3) . . . . ?
B5 B6 B7 B12 -2.3(3) . . . . ?
C2 B6 B7 B11 -99.1(3) . . . . ?
C1 B6 B7 B11 -134.7(3) . . . . ?
B5 B6 B7 B11 -38.3(2) . . . . ?
B3 B8 B7 C1 -34.8(3) . . . . ?
B12 B8 B7 C1 -135.2(3) . . . . ?
B9 B8 B7 C1 -97.7(3) . . . . ?
C1 B8 B7 B6 36.0(3) . . . . ?
B3 B8 B7 B6 1.2(4) . . . . ?
B12 B8 B7 B6 -99.2(3) . . . . ?
B9 B8 B7 B6 -61.6(3) . . . . ?
C1 B8 B7 B12 135.2(3) . . . . ?
B3 B8 B7 B12 100.4(3) . . . . ?
B9 B8 B7 B12 37.5(3) . . . . ?
C1 B8 B7 B11 98.7(3) . . . . ?
B3 B8 B7 B11 63.9(3) . . . . ?
B12 B8 B7 B11 -36.5(3) . . . . ?
B9 B8 B7 B11 1.0(3) . . . . ?
B6 B11 B7 C1 -40.4(2) . . . . ?
B12 B11 B7 C1 98.8(3) . . . . ?
B5 B11 B7 C1 -2.2(4) . . . . ?
B10 B11 B7 C1 61.4(3) . . . . ?
B12 B11 B7 B6 139.2(3) . . . . ?
B5 B11 B7 B6 38.2(3) . . . . ?
B10 B11 B7 B6 101.7(3) . . . . ?
B6 B11 B7 B8 -102.5(3) . . . . ?
B12 B11 B7 B8 36.7(2) . . . . ?
B5 B11 B7 B8 -64.3(3) . . . . ?
B10 B11 B7 B8 -0.8(3) . . . . ?
B6 B11 B7 B12 -139.2(3) . . . . ?
B5 B11 B7 B12 -101.0(3) . . . . ?
B10 B11 B7 B12 -37.5(2) . . . . ?
B6 B11 B12 B10 -101.4(3) . . . . ?
B5 B11 B12 B10 -37.5(3) . . . . ?
B7 B11 B12 B10 -138.1(3) . . . . ?
B6 B11 B12 B8 -0.5(4) . . . . ?
B5 B11 B12 B8 63.5(4) . . . . ?
B10 B11 B12 B8 101.0(3) . . . . ?
B7 B11 B12 B8 -37.1(3) . . . . ?
B6 B11 B12 B7 36.6(3) . . . . ?
B5 B11 B12 B7 100.6(3) . . . . ?
B10 B11 B12 B7 138.1(3) . . . . ?
B6 B11 B12 B9 -64.0(4) . . . . ?
B5 B11 B12 B9 0.0(4) . . . . ?
B10 B11 B12 B9 37.5(3) . . . . ?
B7 B11 B12 B9 -100.6(3) . . . . ?
B4 B10 B12 B11 100.6(3) . . . . ?
B5 B10 B12 B11 37.2(2) . . . . ?
B9 B10 B12 B11 138.4(3) . . . . ?
B4 B10 B12 B8 -0.9(4) . . . . ?
B11 B10 B12 B8 -101.5(3) . . . . ?
B5 B10 B12 B8 -64.3(3) . . . . ?
B9 B10 B12 B8 36.9(3) . . . . ?
B4 B10 B12 B7 62.8(3) . . . . ?
B11 B10 B12 B7 -37.9(2) . . . . ?
B5 B10 B12 B7 -0.6(3) . . . . ?
B9 B10 B12 B7 100.6(3) . . . . ?
B4 B10 B12 B9 -37.8(3) . . . . ?
B11 B10 B12 B9 -138.4(3) . . . . ?
B5 B10 B12 B9 -101.2(3) . . . . ?
C1 B8 B12 B11 -1.1(4) . . . . ?
B3 B8 B12 B11 -63.7(4) . . . . ?
B9 B8 B12 B11 -101.1(3) . . . . ?
B7 B8 B12 B11 37.3(3) . . . . ?
C1 B8 B12 B10 62.9(4) . . . . ?
B3 B8 B12 B10 0.3(4) . . . . ?
B9 B8 B12 B10 -37.2(3) . . . . ?
B7 B8 B12 B10 101.3(3) . . . . ?
C1 B8 B12 B7 -38.4(3) . . . . ?
B3 B8 B12 B7 -101.0(3) . . . . ?
B9 B8 B12 B7 -138.4(3) . . . . ?
C1 B8 B12 B9 100.0(3) . . . . ?
B3 B8 B12 B9 37.4(3) . . . . ?
B7 B8 B12 B9 138.4(3) . . . . ?
C1 B7 B12 B11 -99.8(3) . . . . ?
B6 B7 B12 B11 -35.9(2) . . . . ?
B8 B7 B12 B11 -138.8(3) . . . . ?
C1 B7 B12 B10 -62.1(3) . . . . ?
B6 B7 B12 B10 1.8(3) . . . . ?
B8 B7 B12 B10 -101.0(3) . . . . ?
B11 B7 B12 B10 37.7(2) . . . . ?
C1 B7 B12 B8 38.9(2) . . . . ?
B6 B7 B12 B8 102.8(3) . . . . ?
B11 B7 B12 B8 138.8(3) . . . . ?
C1 B7 B12 B9 1.8(3) . . . . ?
B6 B7 B12 B9 65.7(3) . . . . ?
B8 B7 B12 B9 -37.1(3) . . . . ?
B11 B7 B12 B9 101.7(3) . . . . ?
C2 B3 B9 B4 39.0(3) . . . . ?
C1 B3 B9 B4 98.6(3) . . . . ?
B8 B3 B9 B4 137.4(3) . . . . ?
C2 B3 B9 B8 -98.5(3) . . . . ?
C1 B3 B9 B8 -38.8(2) . . . . ?
B4 B3 B9 B8 -137.4(3) . . . . ?
C2 B3 B9 B12 -60.9(3) . . . . ?
C1 B3 B9 B12 -1.3(3) . . . . ?
B8 B3 B9 B12 37.6(3) . . . . ?
B4 B3 B9 B12 -99.9(3) . . . . ?
C2 B3 B9 B10 1.8(4) . . . . ?
C1 B3 B9 B10 61.4(3) . . . . ?
B8 B3 B9 B10 100.3(3) . . . . ?
B4 B3 B9 B10 -37.2(3) . . . . ?
C2 B4 B9 B3 -39.6(2) . . . . ?
B10 B4 B9 B3 -138.3(3) . . . . ?
B5 B4 B9 B3 -101.1(3) . . . . ?
C2 B4 B9 B8 -1.8(3) . . . . ?
B3 B4 B9 B8 37.8(3) . . . . ?
B10 B4 B9 B8 -100.5(3) . . . . ?
B5 B4 B9 B8 -63.3(3) . . . . ?
C2 B4 B9 B12 61.1(3) . . . . ?
B3 B4 B9 B12 100.7(3) . . . . ?
B10 B4 B9 B12 -37.6(3) . . . . ?
B5 B4 B9 B12 -0.4(4) . . . . ?
C2 B4 B9 B10 98.7(3) . . . . ?
B3 B4 B9 B10 138.3(3) . . . . ?
B5 B4 B9 B10 37.2(3) . . . . ?
C1 B8 B9 B3 39.0(2) . . . . ?
B12 B8 B9 B3 137.7(3) . . . . ?
B7 B8 B9 B3 100.2(3) . . . . ?
C1 B8 B9 B4 0.8(3) . . . . ?
B3 B8 B9 B4 -38.1(2) . . . . ?
B12 B8 B9 B4 99.5(3) . . . . ?
B7 B8 B9 B4 62.1(3) . . . . ?
C1 B8 B9 B12 -98.7(3) . . . . ?
B3 B8 B9 B12 -137.7(3) . . . . ?
B7 B8 B9 B12 -37.4(2) . . . . ?
C1 B8 B9 B10 -62.1(3) . . . . ?
B3 B8 B9 B10 -101.1(3) . . . . ?
B12 B8 B9 B10 36.6(2) . . . . ?
B7 B8 B9 B10 -0.9(3) . . . . ?
B11 B12 B9 B3 63.8(4) . . . . ?
B10 B12 B9 B3 101.2(3) . . . . ?
B8 B12 B9 B3 -37.5(3) . . . . ?
B7 B12 B9 B3 -0.3(4) . . . . ?
B11 B12 B9 B4 0.3(4) . . . . ?
B10 B12 B9 B4 37.7(3) . . . . ?
B8 B12 B9 B4 -101.0(3) . . . . ?
B7 B12 B9 B4 -63.9(3) . . . . ?
B11 B12 B9 B8 101.3(3) . . . . ?
B10 B12 B9 B8 138.7(3) . . . . ?
B7 B12 B9 B8 37.2(3) . . . . ?
B11 B12 B9 B10 -37.4(3) . . . . ?
B8 B12 B9 B10 -138.7(3) . . . . ?
B7 B12 B9 B10 -101.6(3) . . . . ?
B4 B10 B9 B3 37.5(3) . . . . ?
B12 B10 B9 B3 -99.8(3) . . . . ?
B11 B10 B9 B3 -62.7(3) . . . . ?
B5 B10 B9 B3 0.6(4) . . . . ?
B12 B10 B9 B4 -137.3(3) . . . . ?
B11 B10 B9 B4 -100.2(3) . . . . ?
B5 B10 B9 B4 -36.9(3) . . . . ?
B4 B10 B9 B8 100.6(3) . . . . ?
B12 B10 B9 B8 -36.7(3) . . . . ?
B11 B10 B9 B8 0.4(3) . . . . ?
B5 B10 B9 B8 63.6(3) . . . . ?
B4 B10 B9 B12 137.3(3) . . . . ?
B11 B10 B9 B12 37.1(3) . . . . ?
B5 B10 B9 B12 100.4(3) . . . . ?
C8 Co1 C4 C5 78.9(3) . . . . ?
C6 Co1 C4 C5 -37.1(2) . . . . ?
C7 Co1 C4 C5 -80.9(3) . . . . ?
C3 Co1 C4 C5 -117.4(4) . . . . ?
S2 Co1 C4 C5 130.0(2) . . . . ?
S1 Co1 C4 C5 -102.9(4) . . . . ?
C8 Co1 C4 C3 -163.7(3) . . . . ?
C6 Co1 C4 C3 80.3(3) . . . . ?
C5 Co1 C4 C3 117.4(4) . . . . ?
C7 Co1 C4 C3 36.5(3) . . . . ?
S2 Co1 C4 C3 -112.6(3) . . . . ?
S1 Co1 C4 C3 14.5(5) . . . . ?
C7 C6 C5 C4 2.4(4) . . . . ?
Co1 C6 C5 C4 -59.5(2) . . . . ?
C7 C6 C5 Co1 61.9(2) . . . . ?
C3 C4 C5 C6 -2.7(4) . . . . ?
Co1 C4 C5 C6 59.5(2) . . . . ?
C3 C4 C5 Co1 -62.2(2) . . . . ?
C8 Co1 C5 C6 128.1(3) . . . . ?
C4 Co1 C5 C6 -119.5(3) . . . . ?
C7 Co1 C5 C6 -38.5(3) . . . . ?
C3 Co1 C5 C6 -80.9(3) . . . . ?
S2 Co1 C5 C6 177.2(2) . . . . ?
S1 Co1 C5 C6 23.0(3) . . . . ?
C8 Co1 C5 C4 -112.4(2) . . . . ?
C6 Co1 C5 C4 119.5(3) . . . . ?
C7 Co1 C5 C4 81.0(3) . . . . ?
C3 Co1 C5 C4 38.7(2) . . . . ?
S2 Co1 C5 C4 -63.3(2) . . . . ?
S1 Co1 C5 C4 142.5(2) . . . . ?
C5 C6 C7 C3 -1.2(4) . . . . ?
Co1 C6 C7 C3 60.1(3) . . . . ?
C5 C6 C7 Co1 -61.3(2) . . . . ?
C8 Co1 C7 C3 -127.0(5) . . . . ?
C6 Co1 C7 C3 -119.9(4) . . . . ?
C4 Co1 C7 C3 -38.0(3) . . . . ?
C5 Co1 C7 C3 -81.7(3) . . . . ?
S2 Co1 C7 C3 32.0(4) . . . . ?
S1 Co1 C7 C3 133.3(2) . . . . ?
C8 Co1 C7 C6 -7.1(7) . . . . ?
C4 Co1 C7 C6 81.9(3) . . . . ?
C5 Co1 C7 C6 38.2(3) . . . . ?
C3 Co1 C7 C6 119.9(4) . . . . ?
S2 Co1 C7 C6 151.9(2) . . . . ?
S1 Co1 C7 C6 -106.9(3) . . . . ?
C6 C7 C3 C4 -0.5(4) . . . . ?
Co1 C7 C3 C4 58.0(2) . . . . ?
C6 C7 C3 Co1 -58.5(2) . . . . ?
C5 C4 C3 C7 1.9(4) . . . . ?
Co1 C4 C3 C7 -59.3(3) . . . . ?
C5 C4 C3 Co1 61.2(2) . . . . ?
C8 Co1 C3 C7 149.9(3) . . . . ?
C6 Co1 C3 C7 37.5(2) . . . . ?
C4 Co1 C3 C7 119.2(4) . . . . ?
C5 Co1 C3 C7 80.9(3) . . . . ?
S2 Co1 C3 C7 -162.1(2) . . . . ?
S1 Co1 C3 C7 -54.3(3) . . . . ?
C8 Co1 C3 C4 30.7(5) . . . . ?
C6 Co1 C3 C4 -81.7(3) . . . . ?
C5 Co1 C3 C4 -38.3(3) . . . . ?
C7 Co1 C3 C4 -119.2(4) . . . . ?
S2 Co1 C3 C4 78.7(3) . . . . ?
S1 Co1 C3 C4 -173.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 1009709'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_10

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H26 B10 Co N O4 S3'
_chemical_formula_weight         571.60

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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'

_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                   7.6763(6)
_cell_length_b                   10.9331(8)
_cell_length_c                   16.1145(12)
_cell_angle_alpha                94.3150(10)
_cell_angle_beta                 92.6730(10)
_cell_angle_gamma                95.6580(10)
_cell_volume                     1340.03(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7376
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5174
_reflns_number_gt                4087
_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. 
;

_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)+(0.0329P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5174
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.021
_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
C1 C 0.3506(3) 0.59074(18) 0.72922(14) 0.0440(5) Uani 1 1 d . . .
O4 O 0.1768(2) 0.77913(14) 0.46639(10) 0.0520(4) Uani 1 1 d . . .
Co1 Co 0.59240(4) 0.77227(3) 0.605250(19) 0.04442(11) Uani 1 1 d . . .
S2 S 0.62061(8) 0.79467(5) 0.79538(4) 0.04875(16) Uani 1 1 d . . .
S1 S 0.42884(8) 0.60221(5) 0.62604(4) 0.04662(16) Uani 1 1 d . . .
S3 S 0.54633(8) 1.00867(5) 0.72373(4) 0.05109(17) Uani 1 1 d . . .
C6 C 0.6760(4) 0.7995(3) 0.48896(18) 0.0691(8) Uani 1 1 d . . .
H6A H 0.6003 0.8035 0.4388 0.083 Uiso 1 1 calc R . .
N1 N 0.5400(2) 0.85871(15) 0.71119(11) 0.0433(4) Uani 1 1 d . . .
O1 O 0.7177(2) 1.06221(15) 0.75476(13) 0.0739(6) Uani 1 1 d . . .
O2 O 0.4794(3) 1.04526(15) 0.64593(11) 0.0727(5) Uani 1 1 d . . .
C8 C 0.3399(3) 0.72576(19) 0.58005(14) 0.0437(5) Uani 1 1 d . . .
H8A H 0.2630 0.7706 0.6154 0.052 Uiso 1 1 calc R . .
O3 O 0.2921(3) 0.59961(16) 0.45197(12) 0.0787(6) Uani 1 1 d . . .
C2 C 0.4425(3) 0.68272(19) 0.81194(14) 0.0443(5) Uani 1 1 d . . .
C11 C 0.4004(3) 1.04422(19) 0.80079(15) 0.0456(5) Uani 1 1 d . . .
C15 C 0.3451(4) 1.1050(2) 0.94161(17) 0.0653(7) Uani 1 1 d . . .
H15 H 0.3859 1.1209 0.9970 0.078 Uiso 1 1 calc R . .
C9 C 0.2689(3) 0.6922(2) 0.49320(15) 0.0474(6) Uani 1 1 d . . .
C16 C 0.4588(3) 1.0698(2) 0.88305(16) 0.0555(6) Uani 1 1 d . . .
H16 H 0.5753 1.0633 0.8989 0.067 Uiso 1 1 calc R . .
B8 B 0.1373(4) 0.5462(2) 0.7438(2) 0.0536(7) Uani 1 1 d . . .
B3 B 0.2315(4) 0.6992(2) 0.77822(18) 0.0476(6) Uani 1 1 d . . .
C7 C 0.7354(4) 0.6947(3) 0.5164(2) 0.0739(8) Uani 1 1 d . . .
H7A H 0.7106 0.6113 0.4889 0.089 Uiso 1 1 calc R . .
C14 C 0.1728(4) 1.1171(2) 0.9202(2) 0.0682(8) Uani 1 1 d . . .
C12 C 0.2267(3) 1.0535(2) 0.77785(18) 0.0627(7) Uani 1 1 d . . .
H12A H 0.1855 1.0355 0.7227 0.075 Uiso 1 1 calc R . .
B6 B 0.4959(4) 0.5300(2) 0.79534(19) 0.0529(7) Uani 1 1 d . . .
B11 B 0.3637(5) 0.4477(3) 0.8625(2) 0.0655(9) Uani 1 1 d . . .
B4 B 0.2929(4) 0.7009(3) 0.88563(19) 0.0549(7) Uani 1 1 d . . .
B5 B 0.4574(4) 0.5990(3) 0.89539(19) 0.0568(8) Uani 1 1 d . . .
C10 C 0.1006(4) 0.7570(3) 0.38177(16) 0.0703(8) Uani 1 1 d . . .
H10A H 0.0256 0.6809 0.3766 0.105 Uiso 1 1 calc R . .
H10B H 0.1925 0.7520 0.3436 0.105 Uiso 1 1 calc R . .
H10C H 0.0335 0.8235 0.3692 0.105 Uiso 1 1 calc R . .
B7 B 0.2988(4) 0.4423(2) 0.7554(2) 0.0569(8) Uani 1 1 d . . .
C13 C 0.1147(4) 1.0899(3) 0.8377(2) 0.0747(9) Uani 1 1 d . . .
H13 H -0.0021 1.0963 0.8221 0.090 Uiso 1 1 calc R . .
B9 B 0.0981(4) 0.6134(3) 0.8441(2) 0.0608(8) Uani 1 1 d . . .
C5 C 0.7396(4) 0.8961(3) 0.5422(3) 0.0858(10) Uani 1 1 d . . .
H5A H 0.7180 0.9822 0.5372 0.103 Uiso 1 1 calc R . .
B12 B 0.1412(4) 0.4554(3) 0.8307(2) 0.0649(8) Uani 1 1 d . . .
B10 B 0.2389(5) 0.5514(3) 0.9177(2) 0.0671(9) Uani 1 1 d . . .
C3 C 0.8420(4) 0.7274(4) 0.5877(2) 0.0946(12) Uani 1 1 d . . .
H3A H 0.9058 0.6719 0.6199 0.114 Uiso 1 1 calc R . .
C4 C 0.8436(4) 0.8541(5) 0.6043(2) 0.1004(13) Uani 1 1 d . . .
H4A H 0.9091 0.9047 0.6505 0.120 Uiso 1 1 calc R . .
C25 C 0.0500(5) 1.1636(3) 0.9829(2) 0.1074(12) Uani 1 1 d . . .
H25A H -0.0684 1.1323 0.9655 0.161 Uiso 1 1 calc R . .
H25B H 0.0607 1.2521 0.9865 0.161 Uiso 1 1 calc R . .
H25C H 0.0794 1.1359 1.0364 0.161 Uiso 1 1 calc R . .
H6 H 0.621(3) 0.5200(18) 0.7715(13) 0.048(6) Uiso 1 1 d . . .
H7 H 0.306(2) 0.3680(18) 0.7047(13) 0.043(6) Uiso 1 1 d . . .
H3 H 0.207(2) 0.7754(19) 0.7485(13) 0.044(6) Uiso 1 1 d . . .
H4 H 0.307(3) 0.787(2) 0.9197(14) 0.054(6) Uiso 1 1 d . . .
H8 H 0.050(3) 0.5378(19) 0.6854(14) 0.057(6) Uiso 1 1 d . . .
H5 H 0.566(3) 0.625(2) 0.9399(16) 0.066(7) Uiso 1 1 d . . .
H10 H 0.205(3) 0.538(2) 0.9804(15) 0.065(7) Uiso 1 1 d . . .
H11 H 0.417(4) 0.363(3) 0.8852(18) 0.094(9) Uiso 1 1 d . . .
H9 H -0.025(3) 0.635(2) 0.8531(15) 0.069(8) Uiso 1 1 d . . .
H12 H 0.032(3) 0.384(2) 0.8339(14) 0.062(7) Uiso 1 1 d . . .


_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
C1 C2 1.690(3) . ?
C1 B8 1.693(4) . ?
C1 B6 1.721(3) . ?
C1 B7 1.721(3) . ?
C1 B3 1.734(3) . ?
C1 S1 1.803(2) . ?
O4 C9 1.325(3) . ?
O4 C10 1.452(3) . ?
Co1 N1 1.9661(18) . ?
Co1 C8 1.970(2) . ?
Co1 C7 2.030(3) . ?
Co1 C5 2.038(3) . ?
Co1 C6 2.042(3) . ?
Co1 C4 2.045(3) . ?
Co1 C3 2.051(3) . ?
Co1 S1 2.1949(7) . ?
S2 N1 1.6923(18) . ?
S2 C2 1.786(2) . ?
S1 C8 1.768(2) . ?
S3 O2 1.4324(17) . ?
S3 O1 1.4371(17) . ?
S3 N1 1.6324(17) . ?
S3 C11 1.758(2) . ?
C6 C5 1.347(4) . ?
C6 C7 1.370(4) . ?
C8 C9 1.484(3) . ?
O3 C9 1.202(3) . ?
C2 B5 1.689(3) . ?
C2 B4 1.705(4) . ?
C2 B3 1.715(3) . ?
C2 B6 1.762(3) . ?
C11 C16 1.379(3) . ?
C11 C12 1.382(3) . ?
C15 C14 1.373(4) . ?
C15 C16 1.374(4) . ?
B8 B7 1.775(4) . ?
B8 B9 1.776(4) . ?
B8 B12 1.778(4) . ?
B8 B3 1.793(4) . ?
B3 B9 1.766(4) . ?
B3 B4 1.771(4) . ?
C7 C3 1.382(4) . ?
C14 C13 1.384(4) . ?
C14 C25 1.507(4) . ?
C12 C13 1.384(4) . ?
B6 B11 1.754(5) . ?
B6 B7 1.775(4) . ?
B6 B5 1.778(4) . ?
B11 B5 1.769(4) . ?
B11 B7 1.768(4) . ?
B11 B10 1.771(5) . ?
B11 B12 1.772(5) . ?
B4 B10 1.767(4) . ?
B4 B9 1.769(4) . ?
B4 B5 1.774(4) . ?
B5 B10 1.768(5) . ?
B7 B12 1.761(5) . ?
B9 B10 1.783(5) . ?
B9 B12 1.789(4) . ?
C5 C4 1.385(5) . ?
B12 B10 1.775(5) . ?
C3 C4 1.390(5) . ?

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 C1 B8 110.70(18) . . ?
C2 C1 B6 62.21(14) . . ?
B8 C1 B6 114.03(19) . . ?
C2 C1 B7 111.28(18) . . ?
B8 C1 B7 62.64(16) . . ?
B6 C1 B7 62.10(15) . . ?
C2 C1 B3 60.11(14) . . ?
B8 C1 B3 63.07(15) . . ?
B6 C1 B3 113.87(19) . . ?
B7 C1 B3 114.5(2) . . ?
C2 C1 S1 121.75(15) . . ?
B8 C1 S1 121.20(16) . . ?
B6 C1 S1 112.67(17) . . ?
B7 C1 S1 114.63(16) . . ?
B3 C1 S1 123.47(15) . . ?
C9 O4 C10 116.01(19) . . ?
N1 Co1 C8 89.90(8) . . ?
N1 Co1 C7 159.00(12) . . ?
C8 Co1 C7 110.67(12) . . ?
N1 Co1 C5 106.98(12) . . ?
C8 Co1 C5 123.55(14) . . ?
C7 Co1 C5 65.70(12) . . ?
N1 Co1 C6 143.21(11) . . ?
C8 Co1 C6 100.96(11) . . ?
C7 Co1 C6 39.31(11) . . ?
C5 Co1 C6 38.55(12) . . ?
N1 Co1 C4 95.24(11) . . ?
C8 Co1 C4 163.17(16) . . ?
C7 Co1 C4 66.30(13) . . ?
C5 Co1 C4 39.64(14) . . ?
C6 Co1 C4 65.78(13) . . ?
N1 Co1 C3 119.56(14) . . ?
C8 Co1 C3 146.30(16) . . ?
C7 Co1 C3 39.58(13) . . ?
C5 Co1 C3 66.25(13) . . ?
C6 Co1 C3 66.04(12) . . ?
C4 Co1 C3 39.66(14) . . ?
N1 Co1 S1 94.20(6) . . ?
C8 Co1 S1 49.87(6) . . ?
C7 Co1 S1 95.99(8) . . ?
C5 Co1 S1 158.25(12) . . ?
C6 Co1 S1 119.71(9) . . ?
C4 Co1 S1 145.06(16) . . ?
C3 Co1 S1 107.73(13) . . ?
N1 S2 C2 100.89(9) . . ?
C8 S1 C1 109.50(11) . . ?
C8 S1 Co1 58.43(7) . . ?
C1 S1 Co1 116.43(7) . . ?
O2 S3 O1 117.84(12) . . ?
O2 S3 N1 105.24(10) . . ?
O1 S3 N1 110.59(10) . . ?
O2 S3 C11 108.49(11) . . ?
O1 S3 C11 106.80(11) . . ?
N1 S3 C11 107.48(10) . . ?
C5 C6 C7 108.6(3) . . ?
C5 C6 Co1 70.55(18) . . ?
C7 C6 Co1 69.88(17) . . ?
S3 N1 S2 113.60(10) . . ?
S3 N1 Co1 122.21(10) . . ?
S2 N1 Co1 112.81(9) . . ?
C9 C8 S1 112.88(16) . . ?
C9 C8 Co1 121.16(17) . . ?
S1 C8 Co1 71.70(8) . . ?
B5 C2 C1 109.29(17) . . ?
B5 C2 B4 63.03(17) . . ?
C1 C2 B4 110.19(18) . . ?
B5 C2 B3 114.0(2) . . ?
C1 C2 B3 61.20(14) . . ?
B4 C2 B3 62.36(16) . . ?
B5 C2 B6 61.97(16) . . ?
C1 C2 B6 59.76(13) . . ?
B4 C2 B6 113.55(19) . . ?
B3 C2 B6 112.73(17) . . ?
B5 C2 S2 118.53(16) . . ?
C1 C2 S2 118.50(16) . . ?
B4 C2 S2 124.56(16) . . ?
B3 C2 S2 121.68(16) . . ?
B6 C2 S2 112.89(16) . . ?
C16 C11 C12 119.5(2) . . ?
C16 C11 S3 120.89(19) . . ?
C12 C11 S3 119.47(19) . . ?
C14 C15 C16 121.5(3) . . ?
O3 C9 O4 124.1(2) . . ?
O3 C9 C8 125.1(2) . . ?
O4 C9 C8 110.80(19) . . ?
C15 C16 C11 120.1(2) . . ?
C1 B8 B7 59.44(15) . . ?
C1 B8 B9 105.3(2) . . ?
B7 B8 B9 108.3(2) . . ?
C1 B8 B12 105.0(2) . . ?
B7 B8 B12 59.43(18) . . ?
B9 B8 B12 60.45(18) . . ?
C1 B8 B3 59.58(14) . . ?
B7 B8 B3 109.0(2) . . ?
B9 B8 B3 59.31(16) . . ?
B12 B8 B3 107.9(2) . . ?
C2 B3 C1 58.68(13) . . ?
C2 B3 B9 105.0(2) . . ?
C1 B3 B9 103.99(19) . . ?
C2 B3 B4 58.53(15) . . ?
C1 B3 B4 105.20(18) . . ?
B9 B3 B4 60.01(18) . . ?
C2 B3 B8 104.99(18) . . ?
C1 B3 B8 57.36(15) . . ?
B9 B3 B8 59.87(17) . . ?
B4 B3 B8 107.7(2) . . ?
C6 C7 C3 108.3(3) . . ?
C6 C7 Co1 70.81(16) . . ?
C3 C7 Co1 71.02(17) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C25 122.0(3) . . ?
C13 C14 C25 120.0(3) . . ?
C11 C12 C13 119.4(3) . . ?
C1 B6 B11 104.8(2) . . ?
C1 B6 C2 58.04(13) . . ?
B11 B6 C2 104.0(2) . . ?
C1 B6 B7 58.94(14) . . ?
B11 B6 B7 60.14(18) . . ?
C2 B6 B7 105.49(19) . . ?
C1 B6 B5 103.91(19) . . ?
B11 B6 B5 60.11(18) . . ?
C2 B6 B5 56.97(14) . . ?
B7 B6 B5 107.9(2) . . ?
B6 B11 B5 60.61(17) . . ?
B6 B11 B7 60.52(18) . . ?
B5 B11 B7 108.6(2) . . ?
B6 B11 B10 108.8(2) . . ?
B5 B11 B10 59.93(19) . . ?
B7 B11 B10 108.2(2) . . ?
B6 B11 B12 108.4(2) . . ?
B5 B11 B12 108.0(2) . . ?
B7 B11 B12 59.66(18) . . ?
B10 B11 B12 60.1(2) . . ?
C2 B4 B10 104.9(2) . . ?
C2 B4 B9 105.3(2) . . ?
B10 B4 B9 60.57(18) . . ?
C2 B4 B3 59.11(15) . . ?
B10 B4 B3 108.2(2) . . ?
B9 B4 B3 59.85(17) . . ?
C2 B4 B5 58.04(15) . . ?
B10 B4 B5 59.90(18) . . ?
B9 B4 B5 108.0(2) . . ?
B3 B4 B5 107.3(2) . . ?
C2 B5 B10 105.6(2) . . ?
C2 B5 B11 106.6(2) . . ?
B10 B5 B11 60.08(19) . . ?
C2 B5 B4 58.93(15) . . ?
B10 B5 B4 59.87(18) . . ?
B11 B5 B4 108.4(2) . . ?
C2 B5 B6 61.05(15) . . ?
B10 B5 B6 107.9(2) . . ?
B11 B5 B6 59.28(18) . . ?
B4 B5 B6 109.5(2) . . ?
C1 B7 B12 104.6(2) . . ?
C1 B7 B11 104.2(2) . . ?
B12 B7 B11 60.28(19) . . ?
C1 B7 B8 57.92(14) . . ?
B12 B7 B8 60.38(18) . . ?
B11 B7 B8 107.9(2) . . ?
C1 B7 B6 58.97(14) . . ?
B12 B7 B6 107.9(2) . . ?
B11 B7 B6 59.34(17) . . ?
B8 B7 B6 107.56(19) . . ?
C12 C13 C14 121.4(3) . . ?
B3 B9 B4 60.13(17) . . ?
B3 B9 B8 60.81(17) . . ?
B4 B9 B8 108.5(2) . . ?
B3 B9 B10 107.8(2) . . ?
B4 B9 B10 59.68(17) . . ?
B8 B9 B10 107.4(2) . . ?
B3 B9 B12 108.6(2) . . ?
B4 B9 B12 107.9(2) . . ?
B8 B9 B12 59.83(17) . . ?
B10 B9 B12 59.59(19) . . ?
C6 C5 C4 108.7(3) . . ?
C6 C5 Co1 70.89(17) . . ?
C4 C5 Co1 70.47(19) . . ?
B7 B12 B11 60.07(19) . . ?
B7 B12 B10 108.3(2) . . ?
B11 B12 B10 59.88(19) . . ?
B7 B12 B8 60.19(17) . . ?
B11 B12 B8 107.6(2) . . ?
B10 B12 B8 107.7(2) . . ?
B7 B12 B9 108.3(2) . . ?
B11 B12 B9 107.8(2) . . ?
B10 B12 B9 60.04(18) . . ?
B8 B12 B9 59.72(17) . . ?
B4 B10 B5 60.23(17) . . ?
B4 B10 B11 108.6(2) . . ?
B5 B10 B11 59.99(19) . . ?
B4 B10 B12 108.5(2) . . ?
B5 B10 B12 107.9(2) . . ?
B11 B10 B12 59.97(19) . . ?
B4 B10 B9 59.75(17) . . ?
B5 B10 B9 107.6(2) . . ?
B11 B10 B9 108.1(2) . . ?
B12 B10 B9 60.37(18) . . ?
C7 C3 C4 107.0(3) . . ?
C7 C3 Co1 69.40(16) . . ?
C4 C3 Co1 69.95(18) . . ?
C5 C4 C3 107.3(3) . . ?
C5 C4 Co1 69.89(17) . . ?
C3 C4 Co1 70.38(18) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 1009710'
