# Electronic Supplementary Material (ESI) for ChemComm.
# 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
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_mo_char409_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H46 B Fe O2 S3'
_chemical_formula_weight         661.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2450(11)
_cell_length_b                   11.9217(12)
_cell_length_c                   14.9933(15)
_cell_angle_alpha                74.462(2)
_cell_angle_beta                 80.159(2)
_cell_angle_gamma                78.808(2)
_cell_volume                     1717.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5131
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.66

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8454
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            17705
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.75
_reflns_number_total             7967
_reflns_number_gt                6018
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0638P)²+0.2504P] 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         7967
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36349(3) 0.18978(3) 0.75921(2) 0.03451(10) Uani 1 1 d . . .
B1 B 0.6280(2) 0.2106(2) 0.57135(16) 0.0320(5) Uani 1 1 d . . .
S1 S 0.34113(5) 0.30538(5) 0.59874(4) 0.03354(13) Uani 1 1 d . . .
S2 S 0.57025(5) 0.25553(5) 0.75649(4) 0.03427(13) Uani 1 1 d . . .
S3 S 0.49086(5) 0.02241(5) 0.69292(4) 0.03581(13) Uani 1 1 d . . .
O1 O 0.20375(15) 0.30448(13) 0.80465(11) 0.0424(4) Uani 1 1 d . . .
O2 O 0.29167(15) 0.08566(13) 0.88009(11) 0.0428(4) Uani 1 1 d . . .
C1 C 0.8454(2) 0.1396(2) 0.45793(16) 0.0423(5) Uani 1 1 d . . .
H1 H 0.8464 0.0614 0.4955 0.051 Uiso 1 1 calc R . .
C2 C 0.9414(3) 0.1607(2) 0.37983(18) 0.0501(6) Uani 1 1 d . . .
H2 H 1.0058 0.0972 0.3651 0.060 Uiso 1 1 calc R . .
C3 C 0.9434(2) 0.2728(2) 0.32401(16) 0.0477(6) Uani 1 1 d . . .
H3 H 1.0074 0.2871 0.2700 0.057 Uiso 1 1 calc R . .
C4 C 0.8504(2) 0.3641(2) 0.34804(17) 0.0488(6) Uani 1 1 d . . .
H4 H 0.8515 0.4424 0.3110 0.059 Uiso 1 1 calc R . .
C5 C 0.7556(2) 0.3422(2) 0.42587(16) 0.0446(6) Uani 1 1 d . . .
H5 H 0.6933 0.4066 0.4411 0.054 Uiso 1 1 calc R . .
C6 C 0.7478(2) 0.22895(18) 0.48305(14) 0.0338(4) Uani 1 1 d . . .
C7 C 0.4853(2) 0.2495(2) 0.52478(15) 0.0366(5) Uani 1 1 d . . .
H7A H 0.4648 0.1801 0.5084 0.044 Uiso 1 1 calc R . .
H7B H 0.4983 0.3108 0.4661 0.044 Uiso 1 1 calc R . .
C8 C 0.1902(2) 0.2930(2) 0.55049(17) 0.0403(5) Uani 1 1 d . . .
C9 C 0.1927(3) 0.3741(2) 0.45257(19) 0.0574(7) Uani 1 1 d . . .
H9A H 0.2731 0.3476 0.4131 0.086 Uiso 1 1 calc R . .
H9B H 0.1941 0.4549 0.4558 0.086 Uiso 1 1 calc R . .
H9C H 0.1126 0.3720 0.4259 0.086 Uiso 1 1 calc R . .
C10 C 0.1900(3) 0.1662(2) 0.5490(2) 0.0524(6) Uani 1 1 d . . .
H10A H 0.1969 0.1153 0.6118 0.079 Uiso 1 1 calc R . .
H10B H 0.2665 0.1410 0.5059 0.079 Uiso 1 1 calc R . .
H10C H 0.1064 0.1603 0.5282 0.079 Uiso 1 1 calc R . .
C11 C 0.0697(2) 0.3360(3) 0.6144(2) 0.0580(7) Uani 1 1 d . . .
H11A H -0.0131 0.3329 0.5912 0.087 Uiso 1 1 calc R . .
H11B H 0.0726 0.4173 0.6154 0.087 Uiso 1 1 calc R . .
H11C H 0.0719 0.2854 0.6777 0.087 Uiso 1 1 calc R . .
C12 C 0.6429(2) 0.30008(19) 0.63578(14) 0.0367(5) Uani 1 1 d . . .
H12A H 0.5988 0.3806 0.6080 0.044 Uiso 1 1 calc R . .
H12B H 0.7393 0.3031 0.6339 0.044 Uiso 1 1 calc R . .
C13 C 0.5484(2) 0.3841(2) 0.80730(16) 0.0407(5) Uani 1 1 d . . .
C14 C 0.6845(3) 0.4252(3) 0.7945(2) 0.0617(8) Uani 1 1 d . . .
H14A H 0.7162 0.4496 0.7278 0.093 Uiso 1 1 calc R . .
H14B H 0.7494 0.3603 0.8248 0.093 Uiso 1 1 calc R . .
H14C H 0.6752 0.4920 0.8228 0.093 Uiso 1 1 calc R . .
C15 C 0.4455(3) 0.4837(2) 0.76167(18) 0.0501(6) Uani 1 1 d . . .
H15A H 0.3584 0.4567 0.7721 0.075 Uiso 1 1 calc R . .
H15B H 0.4744 0.5074 0.6945 0.075 Uiso 1 1 calc R . .
H15C H 0.4372 0.5511 0.7890 0.075 Uiso 1 1 calc R . .
C16 C 0.5012(3) 0.3373(2) 0.91040(17) 0.0598(7) Uani 1 1 d . . .
H16A H 0.4924 0.3999 0.9431 0.090 Uiso 1 1 calc R . .
H16B H 0.5668 0.2706 0.9372 0.090 Uiso 1 1 calc R . .
H16C H 0.4142 0.3115 0.9171 0.090 Uiso 1 1 calc R . .
C17 C 0.6461(2) 0.07181(19) 0.63141(16) 0.0391(5) Uani 1 1 d . . .
H17A H 0.7090 0.0612 0.6774 0.047 Uiso 1 1 calc R . .
H17B H 0.6871 0.0211 0.5882 0.047 Uiso 1 1 calc R . .
C18 C 0.5410(2) -0.11692(18) 0.77855(16) 0.0412(5) Uani 1 1 d . . .
C19 C 0.4127(3) -0.1684(2) 0.81809(18) 0.0505(6) Uani 1 1 d . . .
H19A H 0.3742 -0.1831 0.7676 0.076 Uiso 1 1 calc R . .
H19B H 0.3484 -0.1127 0.8477 0.076 Uiso 1 1 calc R . .
H19C H 0.4329 -0.2427 0.8646 0.076 Uiso 1 1 calc R . .
C20 C 0.6382(3) -0.1995(2) 0.7274(2) 0.0590(7) Uani 1 1 d . . .
H20A H 0.6591 -0.2763 0.7709 0.088 Uiso 1 1 calc R . .
H20B H 0.7210 -0.1660 0.7024 0.088 Uiso 1 1 calc R . .
H20C H 0.5973 -0.2093 0.6761 0.088 Uiso 1 1 calc R . .
C21 C 0.6031(3) -0.0935(2) 0.85585(18) 0.0563(7) Uani 1 1 d . . .
H21A H 0.5364 -0.0440 0.8898 0.085 Uiso 1 1 calc R . .
H21B H 0.6804 -0.0529 0.8285 0.085 Uiso 1 1 calc R . .
H21C H 0.6325 -0.1685 0.8990 0.085 Uiso 1 1 calc R . .
C22 C 0.1418(2) 0.25770(19) 0.88398(15) 0.0347(5) Uani 1 1 d . . .
C23 C 0.0288(2) 0.32183(19) 0.93058(15) 0.0343(5) Uani 1 1 d . . .
C24 C -0.0199(2) 0.4394(2) 0.88815(17) 0.0406(5) Uani 1 1 d . . .
H24 H 0.0205 0.4758 0.8281 0.049 Uiso 1 1 calc R . .
C25 C -0.1258(2) 0.5023(2) 0.93323(18) 0.0462(6) Uani 1 1 d . . .
H25 H -0.1588 0.5816 0.9044 0.055 Uiso 1 1 calc R . .
C26 C -0.1838(2) 0.4488(2) 1.02103(19) 0.0495(6) Uani 1 1 d . . .
H26 H -0.2564 0.4923 1.0522 0.059 Uiso 1 1 calc R . .
C27 C -0.1380(2) 0.3341(2) 1.06369(17) 0.0447(6) Uani 1 1 d . . .
H27 H -0.1799 0.2994 1.1237 0.054 Uiso 1 1 calc R . .
C28 C -0.0302(2) 0.2669(2) 1.02006(15) 0.0362(5) Uani 1 1 d . . .
C29 C 0.0215(2) 0.1440(2) 1.06372(15) 0.0361(5) Uani 1 1 d . . .
C30 C -0.0326(2) 0.0859(2) 1.15303(17) 0.0470(6) Uani 1 1 d . . .
H30 H -0.1030 0.1275 1.1873 0.056 Uiso 1 1 calc R . .
C31 C 0.0147(3) -0.0300(2) 1.19147(18) 0.0532(6) Uani 1 1 d . . .
H31 H -0.0230 -0.0672 1.2521 0.064 Uiso 1 1 calc R . .
C32 C 0.1170(3) -0.0936(2) 1.14279(19) 0.0523(6) Uani 1 1 d . . .
H32 H 0.1472 -0.1744 1.1693 0.063 Uiso 1 1 calc R . .
C33 C 0.1743(2) -0.0392(2) 1.05637(17) 0.0435(5) Uani 1 1 d . . .
H33 H 0.2455 -0.0822 1.0237 0.052 Uiso 1 1 calc R . .
C34 C 0.1283(2) 0.07952(19) 1.01591(15) 0.0359(5) Uani 1 1 d . . .
C35 C 0.1907(2) 0.13697(19) 0.92585(15) 0.0350(5) Uani 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
Fe1 O2 2.0151(15) . ?
Fe1 O1 2.0644(15) . ?
Fe1 S2 2.3877(6) . ?
Fe1 S1 2.4555(6) . ?
Fe1 S3 2.5060(6) . ?
B1 C6 1.643(3) . ?
B1 C17 1.650(3) . ?
B1 C7 1.659(3) . ?
B1 C12 1.661(3) . ?
S1 C7 1.819(2) . ?
S1 C8 1.861(2) . ?
S2 C12 1.814(2) . ?
S2 C13 1.848(2) . ?
S3 C17 1.816(2) . ?
S3 C18 1.850(2) . ?
O1 C22 1.285(2) . ?
O2 C35 1.285(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.396(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.519(3) . ?
C8 C11 1.523(3) . ?
C8 C9 1.525(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.522(3) . ?
C13 C16 1.524(3) . ?
C13 C14 1.531(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(3) . ?
C18 C20 1.520(3) . ?
C18 C21 1.523(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C35 1.435(3) . ?
C22 C23 1.442(3) . ?
C23 C24 1.407(3) . ?
C23 C28 1.414(3) . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.407(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.470(3) . ?
C29 C30 1.407(3) . ?
C29 C34 1.415(3) . ?
C30 C31 1.373(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.443(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 79.12(6) . . ?
O2 Fe1 S2 116.84(5) . . ?
O1 Fe1 S2 110.46(5) . . ?
O2 Fe1 S1 151.39(5) . . ?
O1 Fe1 S1 88.44(5) . . ?
S2 Fe1 S1 91.61(2) . . ?
O2 Fe1 S3 94.81(5) . . ?
O1 Fe1 S3 159.93(5) . . ?
S2 Fe1 S3 89.40(2) . . ?
S1 Fe1 S3 88.12(2) . . ?
C6 B1 C17 109.96(17) . . ?
C6 B1 C7 105.79(17) . . ?
C17 B1 C7 111.55(17) . . ?
C6 B1 C12 105.97(16) . . ?
C17 B1 C12 111.26(18) . . ?
C7 B1 C12 112.00(17) . . ?
C7 S1 C8 106.14(10) . . ?
C7 S1 Fe1 106.82(7) . . ?
C8 S1 Fe1 115.63(8) . . ?
C12 S2 C13 107.38(10) . . ?
C12 S2 Fe1 108.20(7) . . ?
C13 S2 Fe1 112.86(8) . . ?
C17 S3 C18 105.85(10) . . ?
C17 S3 Fe1 105.42(7) . . ?
C18 S3 Fe1 116.16(8) . . ?
C22 O1 Fe1 112.66(13) . . ?
C35 O2 Fe1 114.38(13) . . ?
C2 C1 C6 122.5(2) . . ?
C2 C1 H1 118.7 . . ?
C6 C1 H1 118.7 . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.7(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 122.7(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 115.23(19) . . ?
C1 C6 B1 125.50(19) . . ?
C5 C6 B1 119.27(19) . . ?
B1 C7 S1 115.17(14) . . ?
B1 C7 H7A 108.5 . . ?
S1 C7 H7A 108.5 . . ?
B1 C7 H7B 108.5 . . ?
S1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C10 C8 C11 110.7(2) . . ?
C10 C8 C9 111.4(2) . . ?
C11 C8 C9 110.4(2) . . ?
C10 C8 S1 110.66(16) . . ?
C11 C8 S1 106.08(16) . . ?
C9 C8 S1 107.31(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B1 C12 S2 113.52(14) . . ?
B1 C12 H12A 108.9 . . ?
S2 C12 H12A 108.9 . . ?
B1 C12 H12B 108.9 . . ?
S2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C15 C13 C16 111.1(2) . . ?
C15 C13 C14 110.5(2) . . ?
C16 C13 C14 110.7(2) . . ?
C15 C13 S2 111.25(16) . . ?
C16 C13 S2 104.61(17) . . ?
C14 C13 S2 108.47(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
B1 C17 S3 114.31(15) . . ?
B1 C17 H17A 108.7 . . ?
S3 C17 H17A 108.7 . . ?
B1 C17 H17B 108.7 . . ?
S3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C20 109.8(2) . . ?
C19 C18 C21 110.5(2) . . ?
C20 C18 C21 111.4(2) . . ?
C19 C18 S3 105.61(17) . . ?
C20 C18 S3 108.61(16) . . ?
C21 C18 S3 110.69(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C35 116.93(18) . . ?
O1 C22 C23 122.6(2) . . ?
C35 C22 C23 120.47(19) . . ?
C24 C23 C28 120.3(2) . . ?
C24 C23 C22 120.0(2) . . ?
C28 C23 C22 119.6(2) . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.5(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 121.1(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 117.5(2) . . ?
C27 C28 C29 122.6(2) . . ?
C23 C28 C29 119.85(19) . . ?
C30 C29 C34 117.6(2) . . ?
C30 C29 C28 122.0(2) . . ?
C34 C29 C28 120.33(19) . . ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.8(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.2(2) . . ?
C33 C34 C35 120.2(2) . . ?
C29 C34 C35 119.6(2) . . ?
O2 C35 C22 116.87(18) . . ?
O2 C35 C34 123.10(19) . . ?
C22 C35 C34 120.02(19) . . ?

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
O2 Fe1 S1 C7 -124.70(12) . . . . ?
O1 Fe1 S1 C7 171.68(9) . . . . ?
S2 Fe1 S1 C7 61.25(8) . . . . ?
S3 Fe1 S1 C7 -28.09(8) . . . . ?
O2 Fe1 S1 C8 -6.86(13) . . . . ?
O1 Fe1 S1 C8 -70.47(9) . . . . ?
S2 Fe1 S1 C8 179.10(8) . . . . ?
S3 Fe1 S1 C8 89.75(8) . . . . ?
O2 Fe1 S2 C12 159.90(9) . . . . ?
O1 Fe1 S2 C12 -112.23(9) . . . . ?
S1 Fe1 S2 C12 -23.30(8) . . . . ?
S3 Fe1 S2 C12 64.81(8) . . . . ?
O2 Fe1 S2 C13 -81.43(9) . . . . ?
O1 Fe1 S2 C13 6.44(9) . . . . ?
S1 Fe1 S2 C13 95.38(8) . . . . ?
S3 Fe1 S2 C13 -176.52(8) . . . . ?
O2 Fe1 S3 C17 -141.66(10) . . . . ?
O1 Fe1 S3 C17 147.12(15) . . . . ?
S2 Fe1 S3 C17 -24.78(8) . . . . ?
S1 Fe1 S3 C17 66.85(8) . . . . ?
O2 Fe1 S3 C18 -24.84(10) . . . . ?
O1 Fe1 S3 C18 -96.06(16) . . . . ?
S2 Fe1 S3 C18 92.05(9) . . . . ?
S1 Fe1 S3 C18 -176.32(9) . . . . ?
O2 Fe1 O1 C22 1.43(15) . . . . ?
S2 Fe1 O1 C22 -113.34(14) . . . . ?
S1 Fe1 O1 C22 155.52(14) . . . . ?
S3 Fe1 O1 C22 75.3(2) . . . . ?
O1 Fe1 O2 C35 -1.73(15) . . . . ?
S2 Fe1 O2 C35 105.82(15) . . . . ?
S1 Fe1 O2 C35 -67.51(19) . . . . ?
S3 Fe1 O2 C35 -162.42(15) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C1 C6 B1 177.5(2) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
C4 C5 C6 B1 -177.4(2) . . . . ?
C17 B1 C6 C1 4.2(3) . . . . ?
C7 B1 C6 C1 -116.4(2) . . . . ?
C12 B1 C6 C1 124.6(2) . . . . ?
C17 B1 C6 C5 -176.4(2) . . . . ?
C7 B1 C6 C5 63.0(2) . . . . ?
C12 B1 C6 C5 -56.1(3) . . . . ?
C6 B1 C7 S1 -151.95(15) . . . . ?
C17 B1 C7 S1 88.51(19) . . . . ?
C12 B1 C7 S1 -36.9(2) . . . . ?
C8 S1 C7 B1 -161.02(15) . . . . ?
Fe1 S1 C7 B1 -37.12(16) . . . . ?
C7 S1 C8 C10 58.0(2) . . . . ?
Fe1 S1 C8 C10 -60.22(19) . . . . ?
C7 S1 C8 C11 178.15(17) . . . . ?
Fe1 S1 C8 C11 59.93(18) . . . . ?
C7 S1 C8 C9 -63.78(19) . . . . ?
Fe1 S1 C8 C9 178.00(14) . . . . ?
C6 B1 C12 S2 -156.74(14) . . . . ?
C17 B1 C12 S2 -37.2(2) . . . . ?
C7 B1 C12 S2 88.36(19) . . . . ?
C13 S2 C12 B1 -162.87(15) . . . . ?
Fe1 S2 C12 B1 -40.78(16) . . . . ?
C12 S2 C13 C15 65.7(2) . . . . ?
Fe1 S2 C13 C15 -53.47(19) . . . . ?
C12 S2 C13 C16 -174.28(17) . . . . ?
Fe1 S2 C13 C16 66.57(18) . . . . ?
C12 S2 C13 C14 -56.1(2) . . . . ?
Fe1 S2 C13 C14 -175.24(15) . . . . ?
C6 B1 C17 S3 -152.81(15) . . . . ?
C7 B1 C17 S3 -35.8(2) . . . . ?
C12 B1 C17 S3 90.09(19) . . . . ?
C18 S3 C17 B1 -164.70(16) . . . . ?
Fe1 S3 C17 B1 -41.07(17) . . . . ?
C17 S3 C18 C19 -170.66(16) . . . . ?
Fe1 S3 C18 C19 72.76(17) . . . . ?
C17 S3 C18 C20 -52.9(2) . . . . ?
Fe1 S3 C18 C20 -169.47(15) . . . . ?
C17 S3 C18 C21 69.75(19) . . . . ?
Fe1 S3 C18 C21 -46.84(19) . . . . ?
Fe1 O1 C22 C35 -1.0(2) . . . . ?
Fe1 O1 C22 C23 178.59(16) . . . . ?
O1 C22 C23 C24 1.6(3) . . . . ?
C35 C22 C23 C24 -178.9(2) . . . . ?
O1 C22 C23 C28 -176.58(19) . . . . ?
C35 C22 C23 C28 2.9(3) . . . . ?
C28 C23 C24 C25 -0.2(3) . . . . ?
C22 C23 C24 C25 -178.4(2) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 -0.3(3) . . . . ?
C26 C27 C28 C29 179.9(2) . . . . ?
C24 C23 C28 C27 0.2(3) . . . . ?
C22 C23 C28 C27 178.4(2) . . . . ?
C24 C23 C28 C29 180.0(2) . . . . ?
C22 C23 C28 C29 -1.8(3) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C23 C28 C29 C30 179.2(2) . . . . ?
C27 C28 C29 C34 178.5(2) . . . . ?
C23 C28 C29 C34 -1.2(3) . . . . ?
C34 C29 C30 C31 -1.4(3) . . . . ?
C28 C29 C30 C31 178.2(2) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C32 C33 C34 C29 -0.5(3) . . . . ?
C32 C33 C34 C35 178.7(2) . . . . ?
C30 C29 C34 C33 1.9(3) . . . . ?
C28 C29 C34 C33 -177.72(19) . . . . ?
C30 C29 C34 C35 -177.4(2) . . . . ?
C28 C29 C34 C35 3.1(3) . . . . ?
Fe1 O2 C35 C22 1.8(2) . . . . ?
Fe1 O2 C35 C34 -177.20(16) . . . . ?
O1 C22 C35 O2 -0.5(3) . . . . ?
C23 C22 C35 O2 179.91(19) . . . . ?
O1 C22 C35 C34 178.48(19) . . . . ?
C23 C22 C35 C34 -1.1(3) . . . . ?
C33 C34 C35 O2 -2.2(3) . . . . ?
C29 C34 C35 O2 177.0(2) . . . . ?
C33 C34 C35 C22 178.9(2) . . . . ?
C29 C34 C35 C22 -1.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 969713'
#######################################################################
#
#                 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_char440

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H46 B Co O2 S3'
_chemical_formula_weight         664.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 '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                   10.4043(11)
_cell_length_b                   16.4937(18)
_cell_length_c                   20.710(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.018(2)
_cell_angle_gamma                90.00
_cell_volume                     3462.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9356
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. Data is 
merged, corrected for decay, and treated with 
multi-scan absorption corrections. 
;

_diffrn_ambient_temperature      200(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            38450
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7945
_reflns_number_gt                7224
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0434P)²+1.1758P] 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         7945
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.291157(17) 0.076964(11) 0.193338(8) 0.02451(6) Uani 1 1 d . . .
S1 S 0.18541(3) 0.09893(2) 0.084870(15) 0.02618(8) Uani 1 1 d . . .
S2 S 0.34232(3) 0.21308(2) 0.206175(16) 0.02696(8) Uani 1 1 d . . .
S3 S 0.48331(3) 0.04527(2) 0.163862(15) 0.02417(8) Uani 1 1 d . . .
O1 O 0.36217(9) 0.02147(6) 0.27520(5) 0.0311(2) Uani 1 1 d . . .
O2 O 0.12864(10) 0.06351(6) 0.22060(5) 0.0305(2) Uani 1 1 d . . .
B1 B 0.42399(15) 0.18904(10) 0.08292(7) 0.0262(3) Uani 1 1 d . . .
C1 C 0.62778(16) 0.26133(10) 0.05368(8) 0.0391(4) Uani 1 1 d . . .
H1 H 0.6750 0.2431 0.0959 0.047 Uiso 1 1 calc R . .
C2 C 0.69461(17) 0.30615(10) 0.01484(10) 0.0462(4) Uani 1 1 d . . .
H2 H 0.7856 0.3180 0.0308 0.055 Uiso 1 1 calc R . .
C3 C 0.62981(19) 0.33342(10) -0.04649(9) 0.0468(4) Uani 1 1 d . . .
H3 H 0.6753 0.3643 -0.0731 0.056 Uiso 1 1 calc R . .
C4 C 0.49791(19) 0.31549(10) -0.06901(8) 0.0427(4) Uani 1 1 d . . .
H4 H 0.4521 0.3338 -0.1115 0.051 Uiso 1 1 calc R . .
C5 C 0.43124(16) 0.27037(9) -0.02952(7) 0.0329(3) Uani 1 1 d . . .
H5 H 0.3403 0.2587 -0.0459 0.039 Uiso 1 1 calc R . .
C6 C 0.49411(14) 0.24187(8) 0.03328(7) 0.0290(3) Uani 1 1 d . . .
C7 C 0.26404(13) 0.18373(9) 0.05329(7) 0.0311(3) Uani 1 1 d . . .
H7A H 0.2468 0.1795 0.0044 0.037 Uiso 1 1 calc R . .
H7B H 0.2232 0.2347 0.0641 0.037 Uiso 1 1 calc R . .
C8 C 0.00994(13) 0.13218(9) 0.07324(7) 0.0307(3) Uani 1 1 d . . .
C9 C -0.00389(15) 0.19932(10) 0.12181(8) 0.0355(3) Uani 1 1 d . . .
H9A H -0.0963 0.2164 0.1139 0.053 Uiso 1 1 calc R . .
H9B H 0.0511 0.2456 0.1155 0.053 Uiso 1 1 calc R . .
H9C H 0.0247 0.1791 0.1673 0.053 Uiso 1 1 calc R . .
C10 C -0.03581(16) 0.16208(12) 0.00172(8) 0.0412(4) Uani 1 1 d . . .
H10A H -0.1307 0.1732 -0.0078 0.062 Uiso 1 1 calc R . .
H10B H -0.0177 0.1204 -0.0287 0.062 Uiso 1 1 calc R . .
H10C H 0.0118 0.2118 -0.0041 0.062 Uiso 1 1 calc R . .
C11 C -0.06917(15) 0.05674(11) 0.08283(8) 0.0399(4) Uani 1 1 d . . .
H11A H -0.0324 0.0332 0.1265 0.060 Uiso 1 1 calc R . .
H11B H -0.0643 0.0169 0.0484 0.060 Uiso 1 1 calc R . .
H11C H -0.1615 0.0718 0.0798 0.060 Uiso 1 1 calc R . .
C12 C 0.45815(14) 0.23652(9) 0.15537(7) 0.0296(3) Uani 1 1 d . . .
H12A H 0.4576 0.2957 0.1475 0.035 Uiso 1 1 calc R . .
H12B H 0.5480 0.2212 0.1797 0.035 Uiso 1 1 calc R . .
C13 C 0.42502(17) 0.24311(9) 0.29167(7) 0.0360(3) Uani 1 1 d . . .
C14 C 0.4506(2) 0.33447(11) 0.29106(9) 0.0566(5) Uani 1 1 d . . .
H14A H 0.4878 0.3531 0.3363 0.085 Uiso 1 1 calc R . .
H14B H 0.3674 0.3629 0.2734 0.085 Uiso 1 1 calc R . .
H14C H 0.5129 0.3459 0.2631 0.085 Uiso 1 1 calc R . .
C15 C 0.55158(19) 0.19591(13) 0.31686(9) 0.0518(4) Uani 1 1 d . . .
H15A H 0.5928 0.2137 0.3619 0.078 Uiso 1 1 calc R . .
H15B H 0.6122 0.2057 0.2877 0.078 Uiso 1 1 calc R . .
H15C H 0.5315 0.1379 0.3172 0.078 Uiso 1 1 calc R . .
C16 C 0.3241(2) 0.22444(12) 0.33306(8) 0.0502(5) Uani 1 1 d . . .
H16A H 0.3083 0.1659 0.3330 0.075 Uiso 1 1 calc R . .
H16B H 0.2412 0.2525 0.3141 0.075 Uiso 1 1 calc R . .
H16C H 0.3580 0.2430 0.3787 0.075 Uiso 1 1 calc R . .
C17 C 0.49097(14) 0.09788(9) 0.08819(7) 0.0288(3) Uani 1 1 d . . .
H17A H 0.5844 0.1030 0.0855 0.035 Uiso 1 1 calc R . .
H17B H 0.4450 0.0651 0.0499 0.035 Uiso 1 1 calc R . .
C18 C 0.49762(15) -0.06429(8) 0.14383(7) 0.0311(3) Uani 1 1 d . . .
C19 C 0.62563(17) -0.07395(10) 0.12046(10) 0.0437(4) Uani 1 1 d . . .
H19A H 0.6413 -0.1316 0.1136 0.066 Uiso 1 1 calc R . .
H19B H 0.6991 -0.0520 0.1541 0.066 Uiso 1 1 calc R . .
H19C H 0.6188 -0.0445 0.0787 0.066 Uiso 1 1 calc R . .
C20 C 0.37882(17) -0.09225(10) 0.09135(9) 0.0438(4) Uani 1 1 d . . .
H20A H 0.3708 -0.0589 0.0515 0.066 Uiso 1 1 calc R . .
H20B H 0.2987 -0.0866 0.1084 0.066 Uiso 1 1 calc R . .
H20C H 0.3904 -0.1492 0.0804 0.066 Uiso 1 1 calc R . .
C21 C 0.5065(2) -0.11144(10) 0.20806(9) 0.0459(4) Uani 1 1 d . . .
H21A H 0.4265 -0.1020 0.2245 0.069 Uiso 1 1 calc R . .
H21B H 0.5837 -0.0931 0.2412 0.069 Uiso 1 1 calc R . .
H21C H 0.5150 -0.1694 0.1997 0.069 Uiso 1 1 calc R . .
C22 C 0.27337(13) 0.00618(8) 0.30885(7) 0.0253(3) Uani 1 1 d . . .
C23 C 0.30275(14) -0.03124(8) 0.37322(7) 0.0266(3) Uani 1 1 d . . .
C24 C 0.43210(15) -0.05465(10) 0.40378(8) 0.0350(3) Uani 1 1 d . . .
H24 H 0.5011 -0.0476 0.3811 0.042 Uiso 1 1 calc R . .
C25 C 0.45920(18) -0.08755(10) 0.46612(8) 0.0430(4) Uani 1 1 d . . .
H25 H 0.5468 -0.1030 0.4867 0.052 Uiso 1 1 calc R . .
C26 C 0.35815(19) -0.09828(10) 0.49926(8) 0.0438(4) Uani 1 1 d . . .
H26 H 0.3774 -0.1207 0.5426 0.053 Uiso 1 1 calc R . .
C27 C 0.23052(17) -0.07674(9) 0.46997(8) 0.0371(3) Uani 1 1 d . . .
H27 H 0.1630 -0.0844 0.4935 0.045 Uiso 1 1 calc R . .
C28 C 0.19852(14) -0.04369(8) 0.40601(7) 0.0276(3) Uani 1 1 d . . .
C29 C 0.06259(14) -0.02123(8) 0.37358(7) 0.0276(3) Uani 1 1 d . . .
C30 C -0.04479(16) -0.03642(10) 0.40270(8) 0.0364(3) Uani 1 1 d . . .
H30 H -0.0299 -0.0622 0.4447 0.044 Uiso 1 1 calc R . .
C31 C -0.17099(16) -0.01454(11) 0.37129(9) 0.0430(4) Uani 1 1 d . . .
H31 H -0.2419 -0.0256 0.3920 0.052 Uiso 1 1 calc R . .
C32 C -0.19647(15) 0.02346(11) 0.30990(8) 0.0405(4) Uani 1 1 d . . .
H32 H -0.2840 0.0386 0.2889 0.049 Uiso 1 1 calc R . .
C33 C -0.09370(14) 0.03917(10) 0.27949(7) 0.0337(3) Uani 1 1 d . . .
H33 H -0.1106 0.0652 0.2375 0.040 Uiso 1 1 calc R . .
C34 C 0.03593(13) 0.01672(8) 0.31067(7) 0.0265(3) Uani 1 1 d . . .
C35 C 0.14374(13) 0.03034(8) 0.27858(6) 0.0255(3) Uani 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 O2 1.9124(10) . ?
Co1 O1 1.9219(10) . ?
Co1 S3 2.2787(4) . ?
Co1 S1 2.2966(4) . ?
Co1 S2 2.3088(5) . ?
S1 C7 1.8151(14) . ?
S1 C8 1.8692(14) . ?
S2 C12 1.8110(13) . ?
S2 C13 1.8533(15) . ?
S3 C17 1.8088(13) . ?
S3 C18 1.8675(14) . ?
O1 C22 1.3012(16) . ?
O2 C35 1.2966(16) . ?
B1 C6 1.6390(19) . ?
B1 C7 1.641(2) . ?
B1 C17 1.651(2) . ?
B1 C12 1.659(2) . ?
C1 C2 1.389(2) . ?
C1 C6 1.397(2) . ?
C2 C3 1.373(3) . ?
C3 C4 1.378(3) . ?
C4 C5 1.400(2) . ?
C5 C6 1.399(2) . ?
C8 C9 1.524(2) . ?
C8 C11 1.529(2) . ?
C8 C10 1.532(2) . ?
C13 C15 1.517(3) . ?
C13 C16 1.529(2) . ?
C13 C14 1.531(2) . ?
C18 C20 1.522(2) . ?
C18 C19 1.524(2) . ?
C18 C21 1.525(2) . ?
C22 C35 1.4107(19) . ?
C22 C23 1.4380(18) . ?
C23 C24 1.406(2) . ?
C23 C28 1.4182(19) . ?
C24 C25 1.370(2) . ?
C25 C26 1.390(3) . ?
C26 C27 1.376(2) . ?
C27 C28 1.401(2) . ?
C28 C29 1.470(2) . ?
C29 C30 1.4064(19) . ?
C29 C34 1.4154(19) . ?
C30 C31 1.376(2) . ?
C31 C32 1.388(3) . ?
C32 C33 1.382(2) . ?
C33 C34 1.407(2) . ?
C34 C35 1.4443(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 82.77(4) . . ?
O2 Co1 S3 160.03(3) . . ?
O1 Co1 S3 86.61(3) . . ?
O2 Co1 S1 92.66(3) . . ?
O1 Co1 S1 160.43(3) . . ?
S3 Co1 S1 91.723(14) . . ?
O2 Co1 S2 105.97(3) . . ?
O1 Co1 S2 109.19(3) . . ?
S3 Co1 S2 93.469(14) . . ?
S1 Co1 S2 90.371(14) . . ?
C7 S1 C8 103.53(7) . . ?
C7 S1 Co1 108.57(5) . . ?
C8 S1 Co1 114.27(5) . . ?
C12 S2 C13 105.75(7) . . ?
C12 S2 Co1 107.88(5) . . ?
C13 S2 Co1 114.54(5) . . ?
C17 S3 C18 104.51(7) . . ?
C17 S3 Co1 109.55(5) . . ?
C18 S3 Co1 113.59(5) . . ?
C22 O1 Co1 112.74(9) . . ?
C35 O2 Co1 113.06(8) . . ?
C6 B1 C7 110.55(11) . . ?
C6 B1 C17 106.54(10) . . ?
C7 B1 C17 110.71(12) . . ?
C6 B1 C12 106.35(11) . . ?
C7 B1 C12 110.86(11) . . ?
C17 B1 C12 111.66(11) . . ?
C2 C1 C6 122.78(16) . . ?
C3 C2 C1 120.31(17) . . ?
C2 C3 C4 119.13(14) . . ?
C3 C4 C5 120.20(16) . . ?
C6 C5 C4 122.16(16) . . ?
C1 C6 C5 115.42(13) . . ?
C1 C6 B1 119.08(13) . . ?
C5 C6 B1 125.50(13) . . ?
B1 C7 S1 114.06(9) . . ?
C9 C8 C11 111.83(13) . . ?
C9 C8 C10 110.44(13) . . ?
C11 C8 C10 109.18(13) . . ?
C9 C8 S1 111.27(10) . . ?
C11 C8 S1 106.45(10) . . ?
C10 C8 S1 107.50(10) . . ?
B1 C12 S2 112.94(9) . . ?
C15 C13 C16 110.88(14) . . ?
C15 C13 C14 111.66(16) . . ?
C16 C13 C14 110.21(15) . . ?
C15 C13 S2 111.81(11) . . ?
C16 C13 S2 104.60(12) . . ?
C14 C13 S2 107.42(11) . . ?
B1 C17 S3 113.20(9) . . ?
C20 C18 C19 111.63(13) . . ?
C20 C18 C21 110.38(14) . . ?
C19 C18 C21 109.76(14) . . ?
C20 C18 S3 111.05(10) . . ?
C19 C18 S3 106.90(10) . . ?
C21 C18 S3 106.96(10) . . ?
O1 C22 C35 115.49(12) . . ?
O1 C22 C23 123.46(12) . . ?
C35 C22 C23 121.03(12) . . ?
C24 C23 C28 120.15(13) . . ?
C24 C23 C22 121.15(13) . . ?
C28 C23 C22 118.70(12) . . ?
C25 C24 C23 120.39(15) . . ?
C24 C25 C26 119.85(16) . . ?
C27 C26 C25 120.75(15) . . ?
C26 C27 C28 121.14(15) . . ?
C27 C28 C23 117.68(14) . . ?
C27 C28 C29 121.95(13) . . ?
C23 C28 C29 120.37(12) . . ?
C30 C29 C34 117.62(13) . . ?
C30 C29 C28 122.33(13) . . ?
C34 C29 C28 120.05(12) . . ?
C31 C30 C29 121.09(15) . . ?
C30 C31 C32 121.09(14) . . ?
C33 C32 C31 119.61(15) . . ?
C32 C33 C34 120.09(14) . . ?
C33 C34 C29 120.50(12) . . ?
C33 C34 C35 120.75(13) . . ?
C29 C34 C35 118.75(12) . . ?
O2 C35 C22 115.79(12) . . ?
O2 C35 C34 123.17(12) . . ?
C22 C35 C34 121.03(12) . . ?

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
O2 Co1 S1 C7 136.01(6) . . . . ?
O1 Co1 S1 C7 -148.20(10) . . . . ?
S3 Co1 S1 C7 -63.48(5) . . . . ?
S2 Co1 S1 C7 30.01(5) . . . . ?
O2 Co1 S1 C8 21.04(6) . . . . ?
O1 Co1 S1 C8 96.83(10) . . . . ?
S3 Co1 S1 C8 -178.45(5) . . . . ?
S2 Co1 S1 C8 -84.97(5) . . . . ?
O2 Co1 S2 C12 -160.06(6) . . . . ?
O1 Co1 S2 C12 112.18(6) . . . . ?
S3 Co1 S2 C12 24.56(5) . . . . ?
S1 Co1 S2 C12 -67.19(5) . . . . ?
O2 Co1 S2 C13 82.50(7) . . . . ?
O1 Co1 S2 C13 -5.26(7) . . . . ?
S3 Co1 S2 C13 -92.88(6) . . . . ?
S1 Co1 S2 C13 175.37(6) . . . . ?
O2 Co1 S3 C17 131.07(10) . . . . ?
O1 Co1 S3 C17 -171.08(6) . . . . ?
S1 Co1 S3 C17 28.44(5) . . . . ?
S2 Co1 S3 C17 -62.04(5) . . . . ?
O2 Co1 S3 C18 14.64(11) . . . . ?
O1 Co1 S3 C18 72.49(6) . . . . ?
S1 Co1 S3 C18 -87.99(5) . . . . ?
S2 Co1 S3 C18 -178.47(5) . . . . ?
O2 Co1 O1 C22 -3.00(9) . . . . ?
S3 Co1 O1 C22 -166.06(9) . . . . ?
S1 Co1 O1 C22 -80.46(13) . . . . ?
S2 Co1 O1 C22 101.44(9) . . . . ?
O1 Co1 O2 C35 3.62(9) . . . . ?
S3 Co1 O2 C35 62.03(15) . . . . ?
S1 Co1 O2 C35 164.51(9) . . . . ?
S2 Co1 O2 C35 -104.34(9) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C2 C1 C6 C5 0.3(2) . . . . ?
C2 C1 C6 B1 -179.69(15) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C4 C5 C6 B1 179.78(14) . . . . ?
C7 B1 C6 C1 172.54(14) . . . . ?
C17 B1 C6 C1 -67.11(17) . . . . ?
C12 B1 C6 C1 52.12(17) . . . . ?
C7 B1 C6 C5 -7.39(19) . . . . ?
C17 B1 C6 C5 112.95(15) . . . . ?
C12 B1 C6 C5 -127.81(14) . . . . ?
C6 B1 C7 S1 158.05(10) . . . . ?
C17 B1 C7 S1 40.22(14) . . . . ?
C12 B1 C7 S1 -84.27(13) . . . . ?
C8 S1 C7 B1 156.77(10) . . . . ?
Co1 S1 C7 B1 34.98(11) . . . . ?
C7 S1 C8 C9 -71.35(11) . . . . ?
Co1 S1 C8 C9 46.54(11) . . . . ?
C7 S1 C8 C11 166.58(10) . . . . ?
Co1 S1 C8 C11 -75.53(10) . . . . ?
C7 S1 C8 C10 49.69(12) . . . . ?
Co1 S1 C8 C10 167.58(9) . . . . ?
C6 B1 C12 S2 157.54(9) . . . . ?
C7 B1 C12 S2 37.32(14) . . . . ?
C17 B1 C12 S2 -86.63(12) . . . . ?
C13 S2 C12 B1 162.12(10) . . . . ?
Co1 S2 C12 B1 39.14(11) . . . . ?
C12 S2 C13 C15 -61.16(13) . . . . ?
Co1 S2 C13 C15 57.49(13) . . . . ?
C12 S2 C13 C16 178.79(11) . . . . ?
Co1 S2 C13 C16 -62.56(12) . . . . ?
C12 S2 C13 C14 61.67(14) . . . . ?
Co1 S2 C13 C14 -179.68(11) . . . . ?
C6 B1 C17 S3 155.08(10) . . . . ?
C7 B1 C17 S3 -84.67(12) . . . . ?
C12 B1 C17 S3 39.36(14) . . . . ?
C18 S3 C17 B1 157.44(10) . . . . ?
Co1 S3 C17 B1 35.40(11) . . . . ?
C17 S3 C18 C20 -65.40(13) . . . . ?
Co1 S3 C18 C20 53.95(12) . . . . ?
C17 S3 C18 C19 56.59(12) . . . . ?
Co1 S3 C18 C19 175.94(9) . . . . ?
C17 S3 C18 C21 174.11(11) . . . . ?
Co1 S3 C18 C21 -66.54(12) . . . . ?
Co1 O1 C22 C35 1.93(15) . . . . ?
Co1 O1 C22 C23 -176.87(10) . . . . ?
O1 C22 C23 C24 -0.6(2) . . . . ?
C35 C22 C23 C24 -179.36(13) . . . . ?
O1 C22 C23 C28 178.82(12) . . . . ?
C35 C22 C23 C28 0.10(19) . . . . ?
C28 C23 C24 C25 -1.8(2) . . . . ?
C22 C23 C24 C25 177.63(14) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C23 -1.6(2) . . . . ?
C26 C27 C28 C29 179.25(14) . . . . ?
C24 C23 C28 C27 2.4(2) . . . . ?
C22 C23 C28 C27 -177.05(13) . . . . ?
C24 C23 C28 C29 -178.45(13) . . . . ?
C22 C23 C28 C29 2.09(19) . . . . ?
C27 C28 C29 C30 -4.4(2) . . . . ?
C23 C28 C29 C30 176.53(13) . . . . ?
C27 C28 C29 C34 175.97(13) . . . . ?
C23 C28 C29 C34 -3.13(19) . . . . ?
C34 C29 C30 C31 -0.5(2) . . . . ?
C28 C29 C30 C31 179.83(14) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C31 C32 C33 C34 0.0(2) . . . . ?
C32 C33 C34 C29 -0.7(2) . . . . ?
C32 C33 C34 C35 177.98(14) . . . . ?
C30 C29 C34 C33 0.9(2) . . . . ?
C28 C29 C34 C33 -179.38(13) . . . . ?
C30 C29 C34 C35 -177.78(13) . . . . ?
C28 C29 C34 C35 1.90(19) . . . . ?
Co1 O2 C35 C22 -3.59(15) . . . . ?
Co1 O2 C35 C34 177.69(10) . . . . ?
O1 C22 C35 O2 1.11(18) . . . . ?
C23 C22 C35 O2 179.93(12) . . . . ?
O1 C22 C35 C34 179.86(12) . . . . ?
C23 C22 C35 C34 -1.3(2) . . . . ?
C33 C34 C35 O2 0.2(2) . . . . ?
C29 C34 C35 O2 178.94(12) . . . . ?
C33 C34 C35 C22 -178.44(13) . . . . ?
C29 C34 C35 C22 0.28(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 969714'
#######################################################################
#
#                 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_char482a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H38 B Co I S3'
_chemical_formula_weight         583.33

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.2969(14)
_cell_length_b                   9.5371(11)
_cell_length_c                   23.054(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.592(2)
_cell_angle_gamma                90
_cell_volume                     2703.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9686
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    2.013
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5565
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. Data is 
merged, corrected for decay, and treated with 
multi-scan absorption corrections. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            63701
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6247
_reflns_number_gt                5611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0163P)²+6.0832P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6247
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.26889(3) 1.01742(3) 0.85495(2) 0.01996(7) Uani 1 1 d . . . . .
B B 0.3083(2) 0.8033(3) 0.96075(11) 0.0216(5) Uani 1 1 d . . . . .
S1 S 0.44116(5) 1.00642(6) 0.89652(2) 0.01981(11) Uani 1 1 d . . . . .
S2 S 0.23794(5) 0.78031(6) 0.83794(2) 0.02269(12) Uani 1 1 d . . . . .
S3 S 0.16476(5) 1.04614(6) 0.93721(2) 0.02119(12) Uani 1 1 d . . . . .
I I 0.23363(2) 1.18864(2) 0.77272(2) 0.03339(6) Uani 1 1 d . . . . .
C1 C 0.4295(2) 0.8364(3) 0.93255(11) 0.0250(5) Uani 1 1 d . . . . .
H1A H 0.4465 0.7619 0.9041 0.030 Uiso 1 1 calc R U . . .
H1B H 0.4849 0.8315 0.9639 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2258(2) 0.7223(3) 0.91318(10) 0.0247(5) Uani 1 1 d . . . . .
H2A H 0.1497 0.7365 0.9255 0.030 Uiso 1 1 calc R U . . .
H2B H 0.2409 0.6204 0.9148 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2527(2) 0.9493(3) 0.98706(10) 0.0239(5) Uani 1 1 d . . . . .
H3A H 0.3120 1.0124 1.0001 0.029 Uiso 1 1 calc R U . . .
H3B H 0.2099 0.9241 1.0217 0.029 Uiso 1 1 calc R U . . .
C4 C 0.54526(19) 0.9890(3) 0.83900(10) 0.0244(5) Uani 1 1 d . . . . .
C5 C 0.6495(2) 0.9315(4) 0.86630(13) 0.0384(7) Uani 1 1 d . . . . .
H5A H 0.6353 0.8388 0.8829 0.058 Uiso 1 1 calc R U . . .
H5B H 0.6748 0.9952 0.8969 0.058 Uiso 1 1 calc R U . . .
H5C H 0.7056 0.9235 0.8365 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5625(3) 1.1388(3) 0.81790(14) 0.0415(7) Uani 1 1 d . . . . .
H6A H 0.6145 1.1387 0.7860 0.062 Uiso 1 1 calc R U . . .
H6B H 0.5910 1.1962 0.8499 0.062 Uiso 1 1 calc R U . . .
H6C H 0.4930 1.1777 0.8043 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5050(2) 0.8947(4) 0.79037(12) 0.0403(7) Uani 1 1 d . . . . .
H7A H 0.5610 0.8878 0.7605 0.060 Uiso 1 1 calc R U . . .
H7B H 0.4385 0.9343 0.7733 0.060 Uiso 1 1 calc R U . . .
H7C H 0.4897 0.8012 0.8058 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1035(2) 0.7495(3) 0.80202(11) 0.0279(5) Uani 1 1 d . . . . .
C9 C 0.0712(3) 0.5976(3) 0.81238(15) 0.0474(8) Uani 1 1 d . . . . .
H9A H 0.0596 0.5826 0.8539 0.071 Uiso 1 1 calc R U . . .
H9B H 0.1293 0.5355 0.7990 0.071 Uiso 1 1 calc R U . . .
H9C H 0.0039 0.5769 0.7909 0.071 Uiso 1 1 calc R U . . .
C10 C 0.1236(3) 0.7762(4) 0.73765(12) 0.0394(7) Uani 1 1 d . . . . .
H10A H 0.0552 0.7657 0.7159 0.059 Uiso 1 1 calc R U . . .
H10B H 0.1769 0.7085 0.7233 0.059 Uiso 1 1 calc R U . . .
H10C H 0.1516 0.8715 0.7325 0.059 Uiso 1 1 calc R U . . .
C11 C 0.0184(2) 0.8502(3) 0.82478(12) 0.0340(6) Uani 1 1 d . . . . .
H11A H -0.0518 0.8305 0.8060 0.051 Uiso 1 1 calc R U . . .
H11B H 0.0402 0.9468 0.8162 0.051 Uiso 1 1 calc R U . . .
H11C H 0.0117 0.8384 0.8668 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1598(2) 1.2289(3) 0.96458(11) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.1113(3) 1.2238(3) 1.02550(12) 0.0386(7) Uani 1 1 d . . . . .
H13A H 0.1601 1.1712 1.0514 0.058 Uiso 1 1 calc R U . . .
H13B H 0.0402 1.1774 1.0238 0.058 Uiso 1 1 calc R U . . .
H13C H 0.1026 1.3194 1.0403 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2718(2) 1.2972(3) 0.96520(15) 0.0402(7) Uani 1 1 d . . . . .
H14A H 0.3001 1.3001 0.9256 0.060 Uiso 1 1 calc R U . . .
H14B H 0.3212 1.2425 0.9900 0.060 Uiso 1 1 calc R U . . .
H14C H 0.2661 1.3928 0.9804 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0828(3) 1.3059(3) 0.92295(14) 0.0440(7) Uani 1 1 d . . . . .
H15A H 0.0708 1.4016 0.9370 0.066 Uiso 1 1 calc R U . . .
H15B H 0.0132 1.2561 0.9208 0.066 Uiso 1 1 calc R U . . .
H15C H 0.1151 1.3095 0.8843 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3204(2) 0.6954(2) 1.01573(10) 0.0226(5) Uani 1 1 d . . . . .
C17 C 0.4171(2) 0.6327(3) 1.03423(11) 0.0302(5) Uani 1 1 d . . . . .
H17 H 0.4820 0.6525 1.0138 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4223(3) 0.5420(3) 1.08147(13) 0.0407(7) Uani 1 1 d . . . . .
H18 H 0.4901 0.5019 1.0927 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3303(3) 0.5101(3) 1.11202(13) 0.0446(8) Uani 1 1 d . . . . .
H19 H 0.3340 0.4489 1.1445 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2319(3) 0.5683(3) 1.09475(12) 0.0398(7) Uani 1 1 d . . . . .
H20 H 0.1675 0.5468 1.1153 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2277(2) 0.6580(3) 1.04756(12) 0.0319(6) Uani 1 1 d . . . . .
H21 H 0.1593 0.6960 1.0362 0.038 Uiso 1 1 calc R U . . .


_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
Co S3 2.3153(7) . ?
Co S1 2.3184(7) . ?
Co S2 2.3257(7) . ?
Co I 2.5361(4) . ?
B C16 1.638(3) . ?
B C1 1.663(4) . ?
B C3 1.668(4) . ?
B C2 1.675(4) . ?
S1 C1 1.828(2) . ?
S1 C4 1.860(2) . ?
S2 C2 1.828(2) . ?
S2 C8 1.864(3) . ?
S3 C3 1.821(2) . ?
S3 C12 1.855(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C7 1.516(4) . ?
C4 C5 1.525(3) . ?
C4 C6 1.525(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.519(4) . ?
C8 C9 1.522(4) . ?
C8 C10 1.528(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.523(4) . ?
C12 C15 1.529(4) . ?
C12 C13 1.532(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.394(4) . ?
C16 C21 1.408(4) . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Co S1 100.23(2) . . ?
S3 Co S2 99.34(2) . . ?
S1 Co S2 99.96(2) . . ?
S3 Co I 116.38(2) . . ?
S1 Co I 119.11(2) . . ?
S2 Co I 118.26(2) . . ?
C16 B C1 110.29(19) . . ?
C16 B C3 106.10(19) . . ?
C1 B C3 110.9(2) . . ?
C16 B C2 105.45(19) . . ?
C1 B C2 111.8(2) . . ?
C3 B C2 112.1(2) . . ?
C1 S1 C4 107.60(12) . . ?
C1 S1 Co 98.76(8) . . ?
C4 S1 Co 110.00(8) . . ?
C2 S2 C8 107.05(12) . . ?
C2 S2 Co 98.58(8) . . ?
C8 S2 Co 111.77(9) . . ?
C3 S3 C12 106.45(12) . . ?
C3 S3 Co 97.30(8) . . ?
C12 S3 Co 114.22(8) . . ?
B C1 S1 114.89(16) . . ?
B C1 H1A 108.5 . . ?
S1 C1 H1A 108.5 . . ?
B C1 H1B 108.5 . . ?
S1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
B C2 S2 115.26(16) . . ?
B C2 H2A 108.5 . . ?
S2 C2 H2A 108.5 . . ?
B C2 H2B 108.5 . . ?
S2 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
B C3 S3 115.89(16) . . ?
B C3 H3A 108.3 . . ?
S3 C3 H3A 108.3 . . ?
B C3 H3B 108.3 . . ?
S3 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C7 C4 C5 111.0(2) . . ?
C7 C4 C6 111.4(2) . . ?
C5 C4 C6 110.4(2) . . ?
C7 C4 S1 111.02(18) . . ?
C5 C4 S1 108.67(17) . . ?
C6 C4 S1 104.04(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C8 C9 111.5(3) . . ?
C11 C8 C10 110.4(2) . . ?
C9 C8 C10 110.9(2) . . ?
C11 C8 S2 110.99(18) . . ?
C9 C8 S2 108.17(19) . . ?
C10 C8 S2 104.70(19) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C15 110.8(2) . . ?
C14 C12 C13 111.4(2) . . ?
C15 C12 C13 110.3(2) . . ?
C14 C12 S3 111.83(18) . . ?
C15 C12 S3 105.1(2) . . ?
C13 C12 S3 107.23(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 115.1(2) . . ?
C17 C16 B 125.2(2) . . ?
C21 C16 B 119.6(2) . . ?
C18 C17 C16 122.6(3) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 122.8(3) . . ?
C20 C21 H21 118.6 . . ?
C16 C21 H21 118.6 . . ?

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 B C1 S1 -152.66(17) . . . . ?
C3 B C1 S1 -35.4(2) . . . . ?
C2 B C1 S1 90.4(2) . . . . ?
C4 S1 C1 B -151.64(17) . . . . ?
Co S1 C1 B -37.31(18) . . . . ?
C16 B C2 S2 -157.08(17) . . . . ?
C1 B C2 S2 -37.2(3) . . . . ?
C3 B C2 S2 87.9(2) . . . . ?
C8 S2 C2 B -152.41(18) . . . . ?
Co S2 C2 B -36.40(18) . . . . ?
C16 B C3 S3 -148.18(17) . . . . ?
C1 B C3 S3 92.1(2) . . . . ?
C2 B C3 S3 -33.6(3) . . . . ?
C12 S3 C3 B -157.90(18) . . . . ?
Co S3 C3 B -39.92(18) . . . . ?
C1 S1 C4 C7 68.6(2) . . . . ?
Co S1 C4 C7 -38.0(2) . . . . ?
C1 S1 C4 C5 -53.8(2) . . . . ?
Co S1 C4 C5 -160.37(18) . . . . ?
C1 S1 C4 C6 -171.47(18) . . . . ?
Co S1 C4 C6 81.94(18) . . . . ?
C2 S2 C8 C11 70.0(2) . . . . ?
Co S2 C8 C11 -36.8(2) . . . . ?
C2 S2 C8 C9 -52.5(2) . . . . ?
Co S2 C8 C9 -159.41(19) . . . . ?
C2 S2 C8 C10 -170.79(19) . . . . ?
Co S2 C8 C10 82.33(19) . . . . ?
C3 S3 C12 C14 61.5(2) . . . . ?
Co S3 C12 C14 -44.7(2) . . . . ?
C3 S3 C12 C15 -178.32(18) . . . . ?
Co S3 C12 C15 75.53(19) . . . . ?
C3 S3 C12 C13 -61.0(2) . . . . ?
Co S3 C12 C13 -167.13(16) . . . . ?
C1 B C16 C17 -3.8(3) . . . . ?
C3 B C16 C17 -124.0(3) . . . . ?
C2 B C16 C17 117.0(3) . . . . ?
C1 B C16 C21 177.3(2) . . . . ?
C3 B C16 C21 57.2(3) . . . . ?
C2 B C16 C21 -61.9(3) . . . . ?
C21 C16 C17 C18 -1.4(4) . . . . ?
B C16 C17 C18 179.8(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C16 -0.7(5) . . . . ?
C17 C16 C21 C20 1.6(4) . . . . ?
B C16 C21 C20 -179.5(3) . . . . ?

_refine_diff_density_max         0.703
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 969715'
#######################################################################
#
#                 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_char512

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H38 B I Mn S3'
_chemical_formula_weight         579.34

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.215(3)
_cell_length_b                   14.928(4)
_cell_length_c                   35.622(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5432(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3915
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.245
_exptl_absorpt_coefficient_mu    1.858
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. Data is 
merged, corrected for decay, and treated with 
multi-scan absorption corrections. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            33842
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         27.685
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6338
_reflns_number_gt                4546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0307P)²+9.8617P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6338
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.95219(5) 0.98029(4) 0.15275(2) 0.03281(14) Uani 1 1 d . . . . .
I1 I 0.95538(4) 1.10209(3) 0.20432(2) 0.07917(15) Uani 1 1 d . . . . .
S1 S 0.75754(9) 0.88643(6) 0.14309(3) 0.0330(2) Uani 1 1 d . . . . .
S2 S 0.97861(9) 1.01738(5) 0.08579(3) 0.0318(2) Uani 1 1 d . . . . .
S3 S 1.10126(9) 0.85124(6) 0.14941(2) 0.0311(2) Uani 1 1 d . . . . .
B1 B 0.9299(4) 0.8246(2) 0.08336(11) 0.0283(8) Uani 1 1 d . . . . .
C1 C 0.8201(4) 0.6866(3) 0.04749(12) 0.0465(10) Uani 1 1 d . . . . .
H1 H 0.7478 0.6920 0.0641 0.056 Uiso 1 1 calc R U . . .
C2 C 0.8182(5) 0.6190(3) 0.02078(14) 0.0613(13) Uani 1 1 d . . . . .
H2 H 0.7462 0.5788 0.0197 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9192(5) 0.6099(3) -0.00392(12) 0.0513(11) Uani 1 1 d . . . . .
H3 H 0.9172 0.5645 -0.0226 0.062 Uiso 1 1 calc R U . . .
C4 C 1.0234(4) 0.6672(3) -0.00138(12) 0.0476(10) Uani 1 1 d . . . . .
H4 H 1.0948 0.6613 -0.0183 0.057 Uiso 1 1 calc R U . . .
C5 C 1.0256(4) 0.7336(2) 0.02565(11) 0.0424(9) Uani 1 1 d . . . . .
H5 H 1.0998 0.7719 0.0270 0.051 Uiso 1 1 calc R U . . .
C6 C 0.9229(3) 0.7468(2) 0.05105(9) 0.0299(8) Uani 1 1 d . . . . .
C7 C 0.7789(3) 0.8570(3) 0.09397(10) 0.0375(9) Uani 1 1 d . . . . .
H7A H 0.7174 0.8080 0.0876 0.045 Uiso 1 1 calc R U . . .
H7B H 0.7559 0.9094 0.0783 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6031(3) 0.9491(2) 0.14748(11) 0.0357(8) Uani 1 1 d . . . . .
C9 C 0.4932(4) 0.8907(3) 0.13211(14) 0.0496(11) Uani 1 1 d . . . . .
H9A H 0.4949 0.8323 0.1446 0.074 Uiso 1 1 calc R U . . .
H9B H 0.5052 0.8825 0.1050 0.074 Uiso 1 1 calc R U . . .
H9C H 0.4088 0.9199 0.1368 0.074 Uiso 1 1 calc R U . . .
C10 C 0.5853(4) 0.9648(3) 0.18932(12) 0.0578(12) Uani 1 1 d . . . . .
H10A H 0.6597 0.9991 0.1990 0.087 Uiso 1 1 calc R U . . .
H10B H 0.5804 0.9070 0.2023 0.087 Uiso 1 1 calc R U . . .
H10C H 0.5042 0.9983 0.1936 0.087 Uiso 1 1 calc R U . . .
C11 C 0.6101(4) 1.0367(3) 0.12612(13) 0.0529(11) Uani 1 1 d . . . . .
H11A H 0.5267 1.0686 0.1286 0.079 Uiso 1 1 calc R U . . .
H11B H 0.6274 1.0245 0.0995 0.079 Uiso 1 1 calc R U . . .
H11C H 0.6808 1.0737 0.1364 0.079 Uiso 1 1 calc R U . . .
C12 C 1.0167(4) 0.9086(2) 0.06599(10) 0.0322(8) Uani 1 1 d . . . . .
H12A H 1.0023 0.9111 0.0385 0.039 Uiso 1 1 calc R U . . .
H12B H 1.1107 0.8960 0.0702 0.039 Uiso 1 1 calc R U . . .
C13 C 1.1204(4) 1.0905(2) 0.07567(10) 0.0329(8) Uani 1 1 d . . . . .
C14 C 1.0830(4) 1.1817(2) 0.09150(13) 0.0504(11) Uani 1 1 d . . . . .
H14A H 1.0668 1.1763 0.1185 0.076 Uiso 1 1 calc R U . . .
H14B H 1.0036 1.2033 0.0790 0.076 Uiso 1 1 calc R U . . .
H14C H 1.1546 1.2242 0.0872 0.076 Uiso 1 1 calc R U . . .
C15 C 1.1368(5) 1.0952(3) 0.03331(11) 0.0551(12) Uani 1 1 d . . . . .
H15A H 1.0548 1.1156 0.0219 0.083 Uiso 1 1 calc R U . . .
H15B H 1.1590 1.0357 0.0236 0.083 Uiso 1 1 calc R U . . .
H15C H 1.2071 1.1374 0.0271 0.083 Uiso 1 1 calc R U . . .
C16 C 1.2439(4) 1.0562(3) 0.09418(13) 0.0509(11) Uani 1 1 d . . . . .
H16A H 1.3177 1.0948 0.0873 0.076 Uiso 1 1 calc R U . . .
H16B H 1.2612 0.9949 0.0858 0.076 Uiso 1 1 calc R U . . .
H16C H 1.2328 1.0568 0.1215 0.076 Uiso 1 1 calc R U . . .
C17 C 1.0062(3) 0.7770(2) 0.11950(10) 0.0309(8) Uani 1 1 d . . . . .
H17A H 1.0654 0.7302 0.1096 0.037 Uiso 1 1 calc R U . . .
H17B H 0.9397 0.7468 0.1353 0.037 Uiso 1 1 calc R U . . .
C18 C 1.1165(4) 0.7967(3) 0.19587(10) 0.0408(9) Uani 1 1 d . . . . .
C19 C 1.2110(5) 0.8555(4) 0.21763(12) 0.0675(15) Uani 1 1 d . . . . .
H19A H 1.1770 0.9169 0.2186 0.101 Uiso 1 1 calc R U . . .
H19B H 1.2965 0.8553 0.2052 0.101 Uiso 1 1 calc R U . . .
H19C H 1.2204 0.8323 0.2432 0.101 Uiso 1 1 calc R U . . .
C20 C 1.1721(5) 0.7033(3) 0.19006(12) 0.0610(13) Uani 1 1 d . . . . .
H20A H 1.1886 0.6754 0.2145 0.091 Uiso 1 1 calc R U . . .
H20B H 1.2542 0.7073 0.1760 0.091 Uiso 1 1 calc R U . . .
H20C H 1.1091 0.6669 0.1760 0.091 Uiso 1 1 calc R U . . .
C21 C 0.9849(4) 0.7934(3) 0.21555(12) 0.0514(11) Uani 1 1 d . . . . .
H21A H 0.9948 0.7641 0.2400 0.077 Uiso 1 1 calc R U . . .
H21B H 0.9226 0.7596 0.2002 0.077 Uiso 1 1 calc R U . . .
H21C H 0.9523 0.8546 0.2192 0.077 Uiso 1 1 calc R U . . .


_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
Mn1 S1 2.4566(11) . ?
Mn1 S3 2.4586(11) . ?
Mn1 S2 2.4635(12) . ?
Mn1 I1 2.5849(7) . ?
S1 C7 1.818(4) . ?
S1 C8 1.841(4) . ?
S2 C12 1.813(3) . ?
S2 C13 1.849(4) . ?
S3 C17 1.818(3) . ?
S3 C18 1.851(4) . ?
B1 C6 1.636(5) . ?
B1 C12 1.655(5) . ?
B1 C7 1.660(5) . ?
B1 C17 1.664(5) . ?
C1 C6 1.387(5) . ?
C1 C2 1.388(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(5) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.514(5) . ?
C8 C10 1.520(5) . ?
C8 C9 1.523(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.513(5) . ?
C13 C15 1.520(5) . ?
C13 C14 1.522(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.517(5) . ?
C18 C19 1.517(6) . ?
C18 C20 1.520(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Mn1 S3 92.73(4) . . ?
S1 Mn1 S2 94.66(4) . . ?
S3 Mn1 S2 93.52(3) . . ?
S1 Mn1 I1 120.73(3) . . ?
S3 Mn1 I1 125.29(3) . . ?
S2 Mn1 I1 121.92(3) . . ?
C7 S1 C8 107.91(17) . . ?
C7 S1 Mn1 100.11(13) . . ?
C8 S1 Mn1 113.06(12) . . ?
C12 S2 C13 106.56(16) . . ?
C12 S2 Mn1 101.47(12) . . ?
C13 S2 Mn1 114.03(12) . . ?
C17 S3 C18 107.52(18) . . ?
C17 S3 Mn1 100.07(11) . . ?
C18 S3 Mn1 110.70(13) . . ?
C6 B1 C12 107.3(3) . . ?
C6 B1 C7 109.0(3) . . ?
C12 B1 C7 111.2(3) . . ?
C6 B1 C17 105.2(3) . . ?
C12 B1 C17 111.2(3) . . ?
C7 B1 C17 112.5(3) . . ?
C6 C1 C2 123.0(4) . . ?
C6 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 114.6(3) . . ?
C1 C6 B1 123.8(3) . . ?
C5 C6 B1 121.4(3) . . ?
B1 C7 S1 113.7(2) . . ?
B1 C7 H7A 108.8 . . ?
S1 C7 H7A 108.8 . . ?
B1 C7 H7B 108.8 . . ?
S1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C11 C8 C10 111.5(3) . . ?
C11 C8 C9 110.4(3) . . ?
C10 C8 C9 110.6(3) . . ?
C11 C8 S1 110.8(3) . . ?
C10 C8 S1 105.3(3) . . ?
C9 C8 S1 108.1(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B1 C12 S2 114.7(2) . . ?
B1 C12 H12A 108.6 . . ?
S2 C12 H12A 108.6 . . ?
B1 C12 H12B 108.6 . . ?
S2 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C16 C13 C15 110.9(4) . . ?
C16 C13 C14 110.5(3) . . ?
C15 C13 C14 110.7(3) . . ?
C16 C13 S2 111.6(3) . . ?
C15 C13 S2 107.9(3) . . ?
C14 C13 S2 105.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
B1 C17 S3 116.3(2) . . ?
B1 C17 H17A 108.2 . . ?
S3 C17 H17A 108.2 . . ?
B1 C17 H17B 108.2 . . ?
S3 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C21 C18 C19 110.2(4) . . ?
C21 C18 C20 111.4(4) . . ?
C19 C18 C20 111.3(4) . . ?
C21 C18 S3 110.6(3) . . ?
C19 C18 S3 104.8(3) . . ?
C20 C18 S3 108.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C6 C1 C2 C3 -1.0(7) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
C2 C1 C6 B1 -177.5(4) . . . . ?
C4 C5 C6 C1 1.4(6) . . . . ?
C4 C5 C6 B1 178.5(4) . . . . ?
C12 B1 C6 C1 -151.3(3) . . . . ?
C7 B1 C6 C1 -30.7(5) . . . . ?
C17 B1 C6 C1 90.2(4) . . . . ?
C12 B1 C6 C5 31.8(4) . . . . ?
C7 B1 C6 C5 152.4(3) . . . . ?
C17 B1 C6 C5 -86.7(4) . . . . ?
C6 B1 C7 S1 145.4(2) . . . . ?
C12 B1 C7 S1 -96.4(3) . . . . ?
C17 B1 C7 S1 29.1(4) . . . . ?
C8 S1 C7 B1 164.6(3) . . . . ?
Mn1 S1 C7 B1 46.2(3) . . . . ?
C7 S1 C8 C11 -64.0(3) . . . . ?
Mn1 S1 C8 C11 45.8(3) . . . . ?
C7 S1 C8 C10 175.3(3) . . . . ?
Mn1 S1 C8 C10 -74.9(3) . . . . ?
C7 S1 C8 C9 57.1(3) . . . . ?
Mn1 S1 C8 C9 166.9(2) . . . . ?
C6 B1 C12 S2 153.4(2) . . . . ?
C7 B1 C12 S2 34.2(4) . . . . ?
C17 B1 C12 S2 -92.0(3) . . . . ?
C13 S2 C12 B1 160.4(2) . . . . ?
Mn1 S2 C12 B1 40.8(3) . . . . ?
C12 S2 C13 C16 -62.1(3) . . . . ?
Mn1 S2 C13 C16 49.0(3) . . . . ?
C12 S2 C13 C15 60.0(3) . . . . ?
Mn1 S2 C13 C15 171.1(2) . . . . ?
C12 S2 C13 C14 178.2(3) . . . . ?
Mn1 S2 C13 C14 -70.8(3) . . . . ?
C6 B1 C17 S3 150.3(2) . . . . ?
C12 B1 C17 S3 34.4(4) . . . . ?
C7 B1 C17 S3 -91.1(3) . . . . ?
C18 S3 C17 B1 156.8(3) . . . . ?
Mn1 S3 C17 B1 41.2(3) . . . . ?
C17 S3 C18 C21 -68.4(3) . . . . ?
Mn1 S3 C18 C21 40.0(3) . . . . ?
C17 S3 C18 C19 172.8(3) . . . . ?
Mn1 S3 C18 C19 -78.9(3) . . . . ?
C17 S3 C18 C20 53.9(3) . . . . ?
Mn1 S3 C18 C20 162.3(3) . . . . ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 969716'
#######################################################################
#
#                 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.
# 
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#  data retrieval see:
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data_char514

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H46 B Mn O2 S3'
_chemical_formula_weight         660.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   22.616(6)
_cell_length_b                   11.592(3)
_cell_length_c                   26.845(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.602(6)
_cell_angle_gamma                90
_cell_volume                     7004(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3100
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      25.80

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             2800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.183
_exptl_absorpt_coefficient_mu    0.585
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. Data is 
merged, corrected for decay, and treated with 
multi-scan absorption corrections. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            22085
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         27.669
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8119
_reflns_number_gt                5443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0483P)²+4.2702P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8119
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.07926(2) 0.84396(4) 0.11527(2) 0.03384(14) Uani 1 1 d . . . . .
S1 S 0.14890(3) 0.91534(7) 0.05524(3) 0.03193(19) Uani 1 1 d . . . . .
S2 S 0.13679(3) 0.98015(7) 0.17918(3) 0.0326(2) Uani 1 1 d . . . . .
S3 S 0.14496(3) 0.68421(7) 0.15001(3) 0.03283(19) Uani 1 1 d . . . . .
O1 O 0.02422(9) 0.7406(2) 0.06543(9) 0.0427(6) Uani 1 1 d . . . . .
O2 O -0.00502(9) 0.8802(2) 0.13605(8) 0.0389(6) Uani 1 1 d . . . . .
B1 B 0.23551(15) 0.8618(3) 0.14055(14) 0.0299(8) Uani 1 1 d . . . . .
C1 C 0.33953(14) 0.9637(3) 0.13638(14) 0.0417(9) Uani 1 1 d . . . . .
H1 H 0.3177 1.0325 0.1288 0.050 Uiso 1 1 calc R U . . .
C2 C 0.40099(15) 0.9673(3) 0.13734(14) 0.0475(9) Uani 1 1 d . . . . .
H2 H 0.4204 1.0377 0.1308 0.057 Uiso 1 1 calc R U . . .
C3 C 0.43359(15) 0.8693(4) 0.14777(14) 0.0464(9) Uani 1 1 d . . . . .
H3 H 0.4757 0.8712 0.1487 0.056 Uiso 1 1 calc R U . . .
C4 C 0.40501(14) 0.7679(3) 0.15693(14) 0.0459(9) Uani 1 1 d . . . . .
H4 H 0.4273 0.6994 0.1641 0.055 Uiso 1 1 calc R U . . .
C5 C 0.34358(13) 0.7662(3) 0.15575(12) 0.0370(8) Uani 1 1 d . . . . .
H5 H 0.3247 0.6951 0.1619 0.044 Uiso 1 1 calc R U . . .
C6 C 0.30843(13) 0.8633(3) 0.14602(11) 0.0302(7) Uani 1 1 d . . . . .
C7 C 0.21714(13) 0.8439(3) 0.07959(12) 0.0338(7) Uani 1 1 d . . . . .
H7A H 0.2131 0.7603 0.0726 0.041 Uiso 1 1 calc R U . . .
H7B H 0.2500 0.8731 0.0613 0.041 Uiso 1 1 calc R U . . .
C8 C 0.13339(14) 0.8677(3) -0.01063(12) 0.0356(8) Uani 1 1 d . . . . .
C9 C 0.18215(16) 0.9167(3) -0.03970(13) 0.0475(9) Uani 1 1 d . . . . .
H9A H 0.2206 0.8847 -0.0264 0.071 Uiso 1 1 calc R U . . .
H9B H 0.1830 1.0009 -0.0363 0.071 Uiso 1 1 calc R U . . .
H9C H 0.1742 0.8960 -0.0751 0.071 Uiso 1 1 calc R U . . .
C10 C 0.07306(16) 0.9220(3) -0.02858(14) 0.0489(10) Uani 1 1 d . . . . .
H10A H 0.0632 0.9050 -0.0642 0.073 Uiso 1 1 calc R U . . .
H10B H 0.0752 1.0057 -0.0237 0.073 Uiso 1 1 calc R U . . .
H10C H 0.0423 0.8899 -0.0093 0.073 Uiso 1 1 calc R U . . .
C11 C 0.13068(16) 0.7372(3) -0.01463(13) 0.0431(9) Uani 1 1 d . . . . .
H11A H 0.1210 0.7151 -0.0497 0.065 Uiso 1 1 calc R U . . .
H11B H 0.1000 0.7079 0.0054 0.065 Uiso 1 1 calc R U . . .
H11C H 0.1693 0.7045 -0.0022 0.065 Uiso 1 1 calc R U . . .
C12 C 0.21161(13) 0.9870(3) 0.15976(13) 0.0341(7) Uani 1 1 d . . . . .
H12A H 0.2123 1.0439 0.1323 0.041 Uiso 1 1 calc R U . . .
H12B H 0.2391 1.0145 0.1882 0.041 Uiso 1 1 calc R U . . .
C13 C 0.10893(16) 1.1295(3) 0.17893(14) 0.0416(9) Uani 1 1 d . . . . .
C14 C 0.0965(2) 1.1751(4) 0.12596(16) 0.0720(14) Uani 1 1 d . . . . .
H14A H 0.0828 1.2552 0.1270 0.108 Uiso 1 1 calc R U . . .
H14B H 0.0658 1.1278 0.1076 0.108 Uiso 1 1 calc R U . . .
H14C H 0.1330 1.1717 0.1091 0.108 Uiso 1 1 calc R U . . .
C15 C 0.15398(19) 1.2038(3) 0.20948(17) 0.0637(12) Uani 1 1 d . . . . .
H15A H 0.1916 1.2031 0.1942 0.096 Uiso 1 1 calc R U . . .
H15B H 0.1605 1.1734 0.2436 0.096 Uiso 1 1 calc R U . . .
H15C H 0.1391 1.2831 0.2104 0.096 Uiso 1 1 calc R U . . .
C16 C 0.05180(17) 1.1221(4) 0.20470(17) 0.0582(11) Uani 1 1 d . . . . .
H16A H 0.0608 1.0914 0.2386 0.087 Uiso 1 1 calc R U . . .
H16B H 0.0235 1.0709 0.1855 0.087 Uiso 1 1 calc R U . . .
H16C H 0.0344 1.1992 0.2065 0.087 Uiso 1 1 calc R U . . .
C17 C 0.21243(13) 0.7550(3) 0.17549(13) 0.0366(8) Uani 1 1 d . . . . .
H17A H 0.2061 0.7864 0.2088 0.044 Uiso 1 1 calc R U . . .
H17B H 0.2444 0.6966 0.1803 0.044 Uiso 1 1 calc R U . . .
C18 C 0.11285(15) 0.6139(3) 0.20333(13) 0.0394(8) Uani 1 1 d . . . . .
C19 C 0.0923(2) 0.7025(4) 0.23923(16) 0.0615(12) Uani 1 1 d . . . . .
H19A H 0.0612 0.7506 0.2218 0.092 Uiso 1 1 calc R U . . .
H19B H 0.1259 0.7511 0.2518 0.092 Uiso 1 1 calc R U . . .
H19C H 0.0763 0.6631 0.2673 0.092 Uiso 1 1 calc R U . . .
C20 C 0.15981(19) 0.5361(4) 0.22980(17) 0.0634(12) Uani 1 1 d . . . . .
H20A H 0.1425 0.4926 0.2561 0.095 Uiso 1 1 calc R U . . .
H20B H 0.1929 0.5832 0.2448 0.095 Uiso 1 1 calc R U . . .
H20C H 0.1744 0.4823 0.2056 0.095 Uiso 1 1 calc R U . . .
C21 C 0.0614(2) 0.5434(4) 0.18009(17) 0.0728(14) Uani 1 1 d . . . . .
H21A H 0.0448 0.4975 0.2060 0.109 Uiso 1 1 calc R U . . .
H21B H 0.0751 0.4919 0.1547 0.109 Uiso 1 1 calc R U . . .
H21C H 0.0306 0.5951 0.1644 0.109 Uiso 1 1 calc R U . . .
C22 C -0.03106(13) 0.7518(3) 0.07122(12) 0.0332(7) Uani 1 1 d . . . . .
C23 C -0.07662(14) 0.6914(3) 0.03927(12) 0.0355(8) Uani 1 1 d . . . . .
C24 C -0.05992(16) 0.6206(3) 0.00034(14) 0.0453(9) Uani 1 1 d . . . . .
H24 H -0.0193 0.6138 -0.0054 0.054 Uiso 1 1 calc R U . . .
C25 C -0.10262(19) 0.5612(3) -0.02929(15) 0.0532(10) Uani 1 1 d . . . . .
H25 H -0.0915 0.5127 -0.0553 0.064 Uiso 1 1 calc R U . . .
C26 C -0.16163(18) 0.5723(4) -0.02107(17) 0.0581(12) Uani 1 1 d . . . . .
H26 H -0.1911 0.5314 -0.0417 0.070 Uiso 1 1 calc R U . . .
C27 C -0.17834(17) 0.6416(4) 0.01648(16) 0.0526(10) Uani 1 1 d . . . . .
H27 H -0.2193 0.6477 0.0212 0.063 Uiso 1 1 calc R U . . .
C28 C -0.13690(14) 0.7037(3) 0.04803(13) 0.0389(8) Uani 1 1 d . . . . .
C29 C -0.15277(14) 0.7768(3) 0.08899(13) 0.0386(8) Uani 1 1 d . . . . .
C30 C -0.21214(16) 0.7923(3) 0.09981(16) 0.0507(10) Uani 1 1 d . . . . .
H30 H -0.2431 0.7532 0.0801 0.061 Uiso 1 1 calc R U . . .
C31 C -0.22621(16) 0.8627(4) 0.13815(17) 0.0548(11) Uani 1 1 d . . . . .
H31 H -0.2667 0.8719 0.1441 0.066 Uiso 1 1 calc R U . . .
C32 C -0.18280(17) 0.9199(3) 0.16803(16) 0.0516(10) Uani 1 1 d . . . . .
H32 H -0.1931 0.9676 0.1947 0.062 Uiso 1 1 calc R U . . .
C33 C -0.12427(16) 0.9076(3) 0.15895(14) 0.0434(9) Uani 1 1 d . . . . .
H33 H -0.0941 0.9470 0.1794 0.052 Uiso 1 1 calc R U . . .
C34 C -0.10879(14) 0.8373(3) 0.11985(13) 0.0358(8) Uani 1 1 d . . . . .
C35 C -0.04706(13) 0.8262(3) 0.11050(12) 0.0332(7) Uani 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
Mn1 O2 2.080(2) . ?
Mn1 O1 2.109(2) . ?
Mn1 S3 2.4972(11) . ?
Mn1 S1 2.5015(11) . ?
Mn1 S2 2.5870(10) . ?
S1 C7 1.816(3) . ?
S1 C8 1.853(3) . ?
S2 C12 1.820(3) . ?
S2 C13 1.842(4) . ?
S3 C17 1.807(3) . ?
S3 C18 1.856(4) . ?
O1 C22 1.282(4) . ?
O2 C35 1.280(4) . ?
B1 C6 1.642(4) . ?
B1 C12 1.649(5) . ?
B1 C7 1.661(5) . ?
B1 C17 1.667(5) . ?
C1 C2 1.388(4) . ?
C1 C6 1.397(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.517(5) . ?
C8 C9 1.522(5) . ?
C8 C10 1.537(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.513(5) . ?
C13 C14 1.517(5) . ?
C13 C16 1.527(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.507(5) . ?
C18 C19 1.513(5) . ?
C18 C20 1.516(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C35 1.436(5) . ?
C22 C23 1.454(4) . ?
C23 C24 1.410(5) . ?
C23 C28 1.413(4) . ?
C24 C25 1.374(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.461(5) . ?
C29 C34 1.416(5) . ?
C29 C30 1.413(5) . ?
C30 C31 1.374(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.448(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 77.60(9) . . ?
O2 Mn1 S3 125.23(7) . . ?
O1 Mn1 S3 96.23(7) . . ?
O2 Mn1 S1 139.20(7) . . ?
O1 Mn1 S1 98.56(7) . . ?
S3 Mn1 S1 95.55(3) . . ?
O2 Mn1 S2 96.53(7) . . ?
O1 Mn1 S2 174.07(7) . . ?
S3 Mn1 S2 87.85(3) . . ?
S1 Mn1 S2 85.29(3) . . ?
C7 S1 C8 106.42(15) . . ?
C7 S1 Mn1 100.58(11) . . ?
C8 S1 Mn1 116.35(11) . . ?
C12 S2 C13 106.59(16) . . ?
C12 S2 Mn1 104.95(11) . . ?
C13 S2 Mn1 114.92(12) . . ?
C17 S3 C18 106.69(15) . . ?
C17 S3 Mn1 104.71(12) . . ?
C18 S3 Mn1 110.51(12) . . ?
C22 O1 Mn1 112.8(2) . . ?
C35 O2 Mn1 114.2(2) . . ?
C6 B1 C12 108.6(3) . . ?
C6 B1 C7 104.0(2) . . ?
C12 B1 C7 111.1(3) . . ?
C6 B1 C17 108.9(3) . . ?
C12 B1 C17 110.3(3) . . ?
C7 B1 C17 113.6(3) . . ?
C2 C1 C6 122.9(3) . . ?
C2 C1 H1 118.6 . . ?
C6 C1 H1 118.6 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 114.9(3) . . ?
C5 C6 B1 124.1(3) . . ?
C1 C6 B1 120.8(3) . . ?
B1 C7 S1 114.8(2) . . ?
B1 C7 H7A 108.6 . . ?
S1 C7 H7A 108.6 . . ?
B1 C7 H7B 108.6 . . ?
S1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C11 C8 C9 111.2(3) . . ?
C11 C8 C10 110.9(3) . . ?
C9 C8 C10 110.6(3) . . ?
C11 C8 S1 111.6(2) . . ?
C9 C8 S1 107.4(2) . . ?
C10 C8 S1 104.9(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B1 C12 S2 113.2(2) . . ?
B1 C12 H12A 108.9 . . ?
S2 C12 H12A 108.9 . . ?
B1 C12 H12B 108.9 . . ?
S2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C15 C13 C14 111.2(3) . . ?
C15 C13 C16 109.9(3) . . ?
C14 C13 C16 110.9(3) . . ?
C15 C13 S2 108.7(3) . . ?
C14 C13 S2 111.3(3) . . ?
C16 C13 S2 104.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
B1 C17 S3 115.0(2) . . ?
B1 C17 H17A 108.5 . . ?
S3 C17 H17A 108.5 . . ?
B1 C17 H17B 108.5 . . ?
S3 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C21 C18 C19 111.0(3) . . ?
C21 C18 C20 110.5(3) . . ?
C19 C18 C20 110.5(3) . . ?
C21 C18 S3 105.3(3) . . ?
C19 C18 S3 111.2(3) . . ?
C20 C18 S3 108.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C35 117.9(3) . . ?
O1 C22 C23 121.6(3) . . ?
C35 C22 C23 120.5(3) . . ?
C24 C23 C28 121.0(3) . . ?
C24 C23 C22 119.5(3) . . ?
C28 C23 C22 119.5(3) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 122.0(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C23 116.6(4) . . ?
C27 C28 C29 123.7(3) . . ?
C23 C28 C29 119.7(3) . . ?
C34 C29 C30 116.4(3) . . ?
C34 C29 C28 121.2(3) . . ?
C30 C29 C28 122.5(3) . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 121.2(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 C35 119.8(3) . . ?
C29 C34 C35 119.2(3) . . ?
O2 C35 C22 117.4(3) . . ?
O2 C35 C34 122.8(3) . . ?
C22 C35 C34 119.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.4(6) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 1.3(5) . . . . ?
C4 C5 C6 B1 175.6(3) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
C2 C1 C6 B1 -175.7(3) . . . . ?
C12 B1 C6 C5 149.3(3) . . . . ?
C7 B1 C6 C5 -92.3(4) . . . . ?
C17 B1 C6 C5 29.1(4) . . . . ?
C12 B1 C6 C1 -36.7(4) . . . . ?
C7 B1 C6 C1 81.7(4) . . . . ?
C17 B1 C6 C1 -156.9(3) . . . . ?
C6 B1 C7 S1 -146.8(2) . . . . ?
C12 B1 C7 S1 -30.1(3) . . . . ?
C17 B1 C7 S1 94.9(3) . . . . ?
C8 S1 C7 B1 -173.0(2) . . . . ?
Mn1 S1 C7 B1 -51.3(2) . . . . ?
C7 S1 C8 C11 55.5(3) . . . . ?
Mn1 S1 C8 C11 -55.6(3) . . . . ?
C7 S1 C8 C9 -66.6(3) . . . . ?
Mn1 S1 C8 C9 -177.7(2) . . . . ?
C7 S1 C8 C10 175.6(2) . . . . ?
Mn1 S1 C8 C10 64.6(2) . . . . ?
C6 B1 C12 S2 -157.2(2) . . . . ?
C7 B1 C12 S2 89.0(3) . . . . ?
C17 B1 C12 S2 -37.8(3) . . . . ?
C13 S2 C12 B1 -161.6(2) . . . . ?
Mn1 S2 C12 B1 -39.3(2) . . . . ?
C12 S2 C13 C15 -52.2(3) . . . . ?
Mn1 S2 C13 C15 -168.0(2) . . . . ?
C12 S2 C13 C14 70.7(3) . . . . ?
Mn1 S2 C13 C14 -45.1(3) . . . . ?
C12 S2 C13 C16 -169.5(2) . . . . ?
Mn1 S2 C13 C16 74.7(3) . . . . ?
C6 B1 C17 S3 -145.4(2) . . . . ?
C12 B1 C17 S3 95.5(3) . . . . ?
C7 B1 C17 S3 -30.0(4) . . . . ?
C18 S3 C17 B1 -158.3(2) . . . . ?
Mn1 S3 C17 B1 -41.1(3) . . . . ?
C17 S3 C18 C21 -173.0(3) . . . . ?
Mn1 S3 C18 C21 73.8(3) . . . . ?
C17 S3 C18 C19 66.8(3) . . . . ?
Mn1 S3 C18 C19 -46.5(3) . . . . ?
C17 S3 C18 C20 -54.8(3) . . . . ?
Mn1 S3 C18 C20 -168.1(2) . . . . ?
Mn1 O1 C22 C35 -2.4(4) . . . . ?
Mn1 O1 C22 C23 177.6(2) . . . . ?
O1 C22 C23 C24 -1.2(5) . . . . ?
C35 C22 C23 C24 178.8(3) . . . . ?
O1 C22 C23 C28 178.1(3) . . . . ?
C35 C22 C23 C28 -1.9(5) . . . . ?
C28 C23 C24 C25 -0.8(5) . . . . ?
C22 C23 C24 C25 178.5(3) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C26 C27 C28 C23 0.0(5) . . . . ?
C26 C27 C28 C29 -178.9(4) . . . . ?
C24 C23 C28 C27 0.4(5) . . . . ?
C22 C23 C28 C27 -178.9(3) . . . . ?
C24 C23 C28 C29 179.4(3) . . . . ?
C22 C23 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C34 179.8(3) . . . . ?
C23 C28 C29 C34 0.9(5) . . . . ?
C27 C28 C29 C30 -0.9(5) . . . . ?
C23 C28 C29 C30 -179.8(3) . . . . ?
C34 C29 C30 C31 0.2(5) . . . . ?
C28 C29 C30 C31 -179.2(3) . . . . ?
C29 C30 C31 C32 -0.8(6) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C29 -0.4(5) . . . . ?
C32 C33 C34 C35 179.4(3) . . . . ?
C30 C29 C34 C33 0.4(5) . . . . ?
C28 C29 C34 C33 179.8(3) . . . . ?
C30 C29 C34 C35 -179.4(3) . . . . ?
C28 C29 C34 C35 0.0(5) . . . . ?
Mn1 O2 C35 C22 -1.3(4) . . . . ?
Mn1 O2 C35 C34 178.5(2) . . . . ?
O1 C22 C35 O2 2.6(5) . . . . ?
C23 C22 C35 O2 -177.4(3) . . . . ?
O1 C22 C35 C34 -177.2(3) . . . . ?
C23 C22 C35 C34 2.8(5) . . . . ?
C33 C34 C35 O2 -1.4(5) . . . . ?
C29 C34 C35 O2 178.4(3) . . . . ?
C33 C34 C35 C22 178.4(3) . . . . ?
C29 C34 C35 C22 -1.8(5) . . . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 969717'
#######################################################################
#
#                 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_char344

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H70 B Co O2 S3'
_chemical_formula_weight         748.88

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2674(4)
_cell_length_b                   12.7425(4)
_cell_length_c                   15.2340(5)
_cell_angle_alpha                96.2600(10)
_cell_angle_beta                 113.4710(10)
_cell_angle_gamma                98.3830(10)
_cell_volume                     2124.02(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    0.582
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            63330
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.483
_diffrn_reflns_theta_max         27.693
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9903
_reflns_number_gt                7678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+1.2887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9903
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.51389(2) 0.09505(2) 0.28742(2) 0.02066(8) Uani 1 1 d . . . . .
B1 B 0.6400(2) 0.35717(18) 0.28898(16) 0.0227(5) Uani 1 1 d . . . . .
S1 S 0.50627(4) 0.15827(4) 0.15184(3) 0.02231(11) Uani 1 1 d . . . . .
S2 S 0.46707(4) 0.24221(4) 0.34872(4) 0.02325(11) Uani 1 1 d . . . . .
S3 S 0.71500(4) 0.17224(4) 0.36963(4) 0.02251(11) Uani 1 1 d . . . . .
O1 O 0.54048(12) -0.04220(11) 0.25524(11) 0.0276(3) Uani 1 1 d . . . . .
O2 O 0.36056(12) 0.01716(10) 0.26936(10) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.7234(2) 0.56750(17) 0.36130(17) 0.0334(5) Uani 1 1 d . . . . .
H1 H 0.7083 0.5543 0.4160 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7695(2) 0.67294(18) 0.35837(19) 0.0423(6) Uani 1 1 d . . . . .
H2 H 0.7843 0.7299 0.4100 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7937(2) 0.69461(19) 0.28100(19) 0.0426(6) Uani 1 1 d . . . . .
H3 H 0.8239 0.7665 0.2780 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7735(2) 0.61081(19) 0.20776(18) 0.0414(6) Uani 1 1 d . . . . .
H4 H 0.7908 0.6247 0.1541 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7281(2) 0.50632(17) 0.21171(16) 0.0324(5) Uani 1 1 d . . . . .
H5 H 0.7165 0.4497 0.1608 0.039 Uiso 1 1 calc R U . . .
C6 C 0.69847(17) 0.48044(15) 0.28752(15) 0.0241(4) Uani 1 1 d . . . . .
C7 C 0.53343(19) 0.30400(15) 0.17952(15) 0.0267(4) Uani 1 1 d . . . . .
H7A H 0.5568 0.3339 0.1307 0.032 Uiso 1 1 calc R U . . .
H7B H 0.4568 0.3256 0.1735 0.032 Uiso 1 1 calc R U . . .
C8 C 0.35429(19) 0.12150(17) 0.04706(14) 0.0273(4) Uani 1 1 d . . . . .
C9 C 0.3652(2) 0.17482(19) -0.03493(16) 0.0382(5) Uani 1 1 d . . . . .
H9A H 0.2880 0.1532 -0.0932 0.057 Uiso 1 1 calc R U . . .
H9B H 0.4299 0.1520 -0.0496 0.057 Uiso 1 1 calc R U . . .
H9C H 0.3845 0.2534 -0.0146 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3276(2) -0.00124(18) 0.01738(16) 0.0390(6) Uani 1 1 d . . . . .
H10A H 0.3214 -0.0348 0.0706 0.059 Uiso 1 1 calc R U . . .
H10B H 0.3935 -0.0228 0.0035 0.059 Uiso 1 1 calc R U . . .
H10C H 0.2508 -0.0248 -0.0410 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2577(2) 0.1576(2) 0.07450(17) 0.0384(5) Uani 1 1 d . . . . .
H11A H 0.2731 0.2367 0.0879 0.058 Uiso 1 1 calc R U . . .
H11B H 0.2601 0.1300 0.1327 0.058 Uiso 1 1 calc R U . . .
H11C H 0.1775 0.1295 0.0206 0.058 Uiso 1 1 calc R U . . .
C12 C 0.58159(18) 0.36045(15) 0.36958(15) 0.0250(4) Uani 1 1 d . . . . .
H12A H 0.5452 0.4250 0.3685 0.030 Uiso 1 1 calc R U . . .
H12B H 0.6479 0.3680 0.4353 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4713(2) 0.23591(18) 0.47204(16) 0.0340(5) Uani 1 1 d . . . . .
C14 C 0.4619(3) 0.3460(2) 0.5137(2) 0.0523(7) Uani 1 1 d . . . . .
H14A H 0.3910 0.3678 0.4669 0.078 Uiso 1 1 calc R U . . .
H14B H 0.5356 0.3989 0.5268 0.078 Uiso 1 1 calc R U . . .
H14C H 0.4529 0.3427 0.5745 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3614(3) 0.1527(3) 0.4568(2) 0.0796(12) Uani 1 1 d . . . . .
H15A H 0.3584 0.1480 0.5196 0.119 Uiso 1 1 calc R U . . .
H15B H 0.3667 0.0823 0.4275 0.119 Uiso 1 1 calc R U . . .
H15C H 0.2877 0.1737 0.4133 0.119 Uiso 1 1 calc R U . . .
C16 C 0.5879(3) 0.2077(3) 0.5396(2) 0.0666(9) Uani 1 1 d . . . . .
H16A H 0.5914 0.2137 0.6054 0.100 Uiso 1 1 calc R U . . .
H16B H 0.6576 0.2576 0.5409 0.100 Uiso 1 1 calc R U . . .
H16C H 0.5902 0.1337 0.5163 0.100 Uiso 1 1 calc R U . . .
C17 C 0.74992(18) 0.28927(16) 0.32004(15) 0.0252(4) Uani 1 1 d . . . . .
H17A H 0.8257 0.3375 0.3691 0.030 Uiso 1 1 calc R U . . .
H17B H 0.7640 0.2654 0.2621 0.030 Uiso 1 1 calc R U . . .
C18 C 0.82381(18) 0.08774(16) 0.36236(15) 0.0260(4) Uani 1 1 d . . . . .
C19 C 0.8002(2) 0.04722(18) 0.25753(16) 0.0337(5) Uani 1 1 d . . . . .
H19A H 0.8093 0.1089 0.2260 0.051 Uiso 1 1 calc R U . . .
H19B H 0.7175 0.0039 0.2226 0.051 Uiso 1 1 calc R U . . .
H19C H 0.8586 0.0028 0.2564 0.051 Uiso 1 1 calc R U . . .
C20 C 0.9506(2) 0.15811(19) 0.41905(18) 0.0391(6) Uani 1 1 d . . . . .
H20A H 1.0115 0.1150 0.4221 0.059 Uiso 1 1 calc R U . . .
H20B H 0.9616 0.1860 0.4852 0.059 Uiso 1 1 calc R U . . .
H20C H 0.9602 0.2186 0.3863 0.059 Uiso 1 1 calc R U . . .
C21 C 0.8073(2) -0.00634(18) 0.41316(17) 0.0363(5) Uani 1 1 d . . . . .
H21A H 0.7255 -0.0509 0.3765 0.054 Uiso 1 1 calc R U . . .
H21B H 0.8182 0.0217 0.4793 0.054 Uiso 1 1 calc R U . . .
H21C H 0.8677 -0.0502 0.4163 0.054 Uiso 1 1 calc R U . . .
C22 C 0.44343(17) -0.11868(16) 0.22666(15) 0.0243(4) Uani 1 1 d . . . . .
C23 C 0.34070(17) -0.08632(15) 0.23391(14) 0.0217(4) Uani 1 1 d . . . . .
C24 C 0.22923(18) -0.16272(16) 0.20231(14) 0.0239(4) Uani 1 1 d . . . . .
C25 C 0.23027(19) -0.26696(16) 0.16681(15) 0.0279(4) Uani 1 1 d . . . . .
H25 H 0.1577 -0.3199 0.1466 0.033 Uiso 1 1 calc R U . . .
C26 C 0.33138(19) -0.30122(16) 0.15819(15) 0.0268(4) Uani 1 1 d . . . . .
C27 C 0.43815(19) -0.22616(16) 0.18875(15) 0.0277(4) Uani 1 1 d . . . . .
H27 H 0.5075 -0.2467 0.1843 0.033 Uiso 1 1 calc R U . . .
C28 C 0.11600(18) -0.13303(17) 0.20958(16) 0.0280(4) Uani 1 1 d . . . . .
C29 C 0.1378(2) -0.1089(2) 0.31668(18) 0.0423(6) Uani 1 1 d . . . . .
H29A H 0.1512 -0.1739 0.3451 0.063 Uiso 1 1 calc R U . . .
H29B H 0.0667 -0.0868 0.3212 0.063 Uiso 1 1 calc R U . . .
H29C H 0.2095 -0.0507 0.3523 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0852(2) -0.03402(19) 0.1630(2) 0.0410(6) Uani 1 1 d . . . . .
H30A H 0.1513 0.0287 0.1995 0.061 Uiso 1 1 calc R U . . .
H30B H 0.0096 -0.0195 0.1645 0.061 Uiso 1 1 calc R U . . .
H30C H 0.0750 -0.0481 0.0954 0.061 Uiso 1 1 calc R U . . .
C31 C 0.0041(2) -0.22506(19) 0.15750(18) 0.0376(5) Uani 1 1 d . . . . .
H31A H -0.0103 -0.2447 0.0892 0.056 Uiso 1 1 calc R U . . .
H31B H -0.0670 -0.2015 0.1608 0.056 Uiso 1 1 calc R U . . .
H31C H 0.0179 -0.2878 0.1892 0.056 Uiso 1 1 calc R U . . .
C32 C 0.3193(2) -0.41995(17) 0.11890(17) 0.0336(5) Uani 1 1 d . . . . .
C33 C 0.3287(4) -0.4828(2) 0.2012(2) 0.0680(9) Uani 1 1 d . . . . .
H33A H 0.2671 -0.4698 0.2244 0.102 Uiso 1 1 calc R U . . .
H33B H 0.4096 -0.4587 0.2550 0.102 Uiso 1 1 calc R U . . .
H33C H 0.3153 -0.5602 0.1767 0.102 Uiso 1 1 calc R U . . .
C34 C 0.4200(2) -0.4372(2) 0.0879(2) 0.0491(7) Uani 1 1 d . . . . .
H34A H 0.4044 -0.5128 0.0570 0.074 Uiso 1 1 calc R U . . .
H34B H 0.4983 -0.4196 0.1451 0.074 Uiso 1 1 calc R U . . .
H34C H 0.4223 -0.3904 0.0414 0.074 Uiso 1 1 calc R U . . .
C35 C 0.1974(3) -0.4650(2) 0.0315(2) 0.0691(10) Uani 1 1 d . . . . .
H35A H 0.1942 -0.5399 0.0059 0.104 Uiso 1 1 calc R U . . .
H35B H 0.1886 -0.4216 -0.0192 0.104 Uiso 1 1 calc R U . . .
H35C H 0.1313 -0.4624 0.0519 0.104 Uiso 1 1 calc R U . . .
C36 C -0.0095(5) 0.2467(3) 0.1207(3) 0.1055(14) Uani 1 1 d . . . . .
H36A H -0.0941 0.2312 0.1122 0.158 Uiso 1 1 calc R U . . .
H36B H 0.0138 0.1793 0.1046 0.158 Uiso 1 1 calc R U . . .
H36C H -0.0011 0.2958 0.0775 0.158 Uiso 1 1 calc R U . . .
C37 C 0.0700(4) 0.2976(4) 0.2226(3) 0.0948(13) Uani 1 1 d . . . . .
H37A H 0.1550 0.3148 0.2301 0.114 Uiso 1 1 calc R U . . .
H37B H 0.0657 0.2454 0.2653 0.114 Uiso 1 1 calc R U . . .
C38 C 0.0364(3) 0.4010(3) 0.2560(3) 0.0753(10) Uani 1 1 d . . . . .
H38A H 0.0401 0.4525 0.2126 0.090 Uiso 1 1 calc R U . . .
H38B H -0.0488 0.3833 0.2479 0.090 Uiso 1 1 calc R U . . .
C39 C 0.1135(4) 0.4551(4) 0.3574(3) 0.1016(14) Uani 1 1 d . . . . .
H39A H 0.1981 0.4758 0.3648 0.122 Uiso 1 1 calc R U . . .
H39B H 0.1125 0.4028 0.4007 0.122 Uiso 1 1 calc R U . . .
C40 C 0.0768(4) 0.5541(3) 0.3910(3) 0.0968(13) Uani 1 1 d . . . . .
H40A H 0.0881 0.6105 0.3547 0.145 Uiso 1 1 calc R U . . .
H40B H 0.1273 0.5801 0.4607 0.145 Uiso 1 1 calc R U . . .
H40C H -0.0088 0.5361 0.3795 0.145 Uiso 1 1 calc R U . . .


_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 1.8741(14) . ?
Co1 O2 1.8928(13) . ?
Co1 S2 2.2533(5) . ?
Co1 S1 2.2704(5) . ?
Co1 S3 2.2771(5) . ?
B1 C6 1.635(3) . ?
B1 C7 1.645(3) . ?
B1 C17 1.647(3) . ?
B1 C12 1.649(3) . ?
S1 C7 1.809(2) . ?
S1 C8 1.859(2) . ?
S2 C12 1.8077(19) . ?
S2 C13 1.869(2) . ?
S3 C17 1.8152(19) . ?
S3 C18 1.861(2) . ?
O1 C22 1.309(2) . ?
O2 C23 1.318(2) . ?
C1 C2 1.392(3) . ?
C1 C6 1.394(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.517(3) . ?
C8 C9 1.527(3) . ?
C8 C10 1.528(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.509(3) . ?
C13 C16 1.514(4) . ?
C13 C14 1.516(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(3) . ?
C18 C20 1.525(3) . ?
C18 C21 1.527(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.409(3) . ?
C22 C23 1.422(3) . ?
C23 C24 1.426(3) . ?
C24 C25 1.382(3) . ?
C24 C28 1.533(3) . ?
C25 C26 1.422(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(3) . ?
C26 C32 1.528(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.532(3) . ?
C28 C31 1.533(3) . ?
C28 C30 1.536(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.524(3) . ?
C32 C35 1.528(4) . ?
C32 C33 1.536(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.474(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.531(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.474(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.504(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 83.72(6) . . ?
O1 Co1 S2 167.04(5) . . ?
O2 Co1 S2 87.48(4) . . ?
O1 Co1 S1 97.97(5) . . ?
O2 Co1 S1 111.93(4) . . ?
S2 Co1 S1 94.14(2) . . ?
O1 Co1 S3 94.52(4) . . ?
O2 Co1 S3 156.78(5) . . ?
S2 Co1 S3 89.81(2) . . ?
S1 Co1 S3 91.259(19) . . ?
C6 B1 C7 108.32(16) . . ?
C6 B1 C17 107.86(16) . . ?
C7 B1 C17 111.14(16) . . ?
C6 B1 C12 109.12(16) . . ?
C7 B1 C12 110.29(16) . . ?
C17 B1 C12 110.04(16) . . ?
C7 S1 C8 103.18(10) . . ?
C7 S1 Co1 107.73(7) . . ?
C8 S1 Co1 114.46(7) . . ?
C12 S2 C13 103.85(10) . . ?
C12 S2 Co1 109.94(7) . . ?
C13 S2 Co1 112.13(7) . . ?
C17 S3 C18 104.11(9) . . ?
C17 S3 Co1 109.59(7) . . ?
C18 S3 Co1 116.53(7) . . ?
C22 O1 Co1 113.07(12) . . ?
C23 O2 Co1 113.38(12) . . ?
C2 C1 C6 122.9(2) . . ?
C2 C1 H1 118.5 . . ?
C6 C1 H1 118.5 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 122.8(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 114.78(18) . . ?
C1 C6 B1 123.03(18) . . ?
C5 C6 B1 122.19(18) . . ?
B1 C7 S1 113.78(14) . . ?
B1 C7 H7A 108.8 . . ?
S1 C7 H7A 108.8 . . ?
B1 C7 H7B 108.8 . . ?
S1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C11 C8 C9 111.23(19) . . ?
C11 C8 C10 111.08(19) . . ?
C9 C8 C10 109.97(18) . . ?
C11 C8 S1 111.40(14) . . ?
C9 C8 S1 107.06(14) . . ?
C10 C8 S1 105.90(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B1 C12 S2 113.81(13) . . ?
B1 C12 H12A 108.8 . . ?
S2 C12 H12A 108.8 . . ?
B1 C12 H12B 108.8 . . ?
S2 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C15 C13 C16 111.6(3) . . ?
C15 C13 C14 110.0(2) . . ?
C16 C13 C14 109.4(2) . . ?
C15 C13 S2 106.46(18) . . ?
C16 C13 S2 111.74(16) . . ?
C14 C13 S2 107.54(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
B1 C17 S3 112.25(13) . . ?
B1 C17 H17A 109.2 . . ?
S3 C17 H17A 109.2 . . ?
B1 C17 H17B 109.2 . . ?
S3 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C20 111.35(18) . . ?
C19 C18 C21 110.92(18) . . ?
C20 C18 C21 109.98(18) . . ?
C19 C18 S3 111.67(14) . . ?
C20 C18 S3 106.52(14) . . ?
C21 C18 S3 106.19(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C27 123.02(18) . . ?
O1 C22 C23 115.73(17) . . ?
C27 C22 C23 121.24(18) . . ?
O2 C23 C22 113.40(16) . . ?
O2 C23 C24 126.28(18) . . ?
C22 C23 C24 120.31(17) . . ?
C25 C24 C23 115.65(18) . . ?
C25 C24 C28 121.62(17) . . ?
C23 C24 C28 122.70(17) . . ?
C24 C25 C26 125.13(18) . . ?
C24 C25 H25 117.4 . . ?
C26 C25 H25 117.4 . . ?
C27 C26 C25 118.37(18) . . ?
C27 C26 C32 122.49(19) . . ?
C25 C26 C32 119.11(18) . . ?
C26 C27 C22 119.29(19) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
C29 C28 C31 107.40(18) . . ?
C29 C28 C24 109.71(18) . . ?
C31 C28 C24 112.06(18) . . ?
C29 C28 C30 109.4(2) . . ?
C31 C28 C30 107.28(18) . . ?
C24 C28 C30 110.86(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C35 108.1(2) . . ?
C34 C32 C26 112.08(18) . . ?
C35 C32 C26 111.4(2) . . ?
C34 C32 C33 108.3(2) . . ?
C35 C32 C33 109.3(2) . . ?
C26 C32 C33 107.58(19) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 C37 C38 113.3(4) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 115.3(4) . . ?
C39 C38 H38A 108.4 . . ?
C37 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
C38 C39 C40 115.1(4) . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39B 108.5 . . ?
C40 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O2 Co1 O1 C22 7.17(13) . . . . ?
S2 Co1 O1 C22 54.7(3) . . . . ?
S1 Co1 O1 C22 -104.18(13) . . . . ?
S3 Co1 O1 C22 163.91(13) . . . . ?
O1 Co1 O2 C23 -7.43(13) . . . . ?
S2 Co1 O2 C23 -177.90(12) . . . . ?
S1 Co1 O2 C23 88.66(12) . . . . ?
S3 Co1 O2 C23 -94.27(16) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C2 C1 C6 C5 2.5(3) . . . . ?
C2 C1 C6 B1 -177.8(2) . . . . ?
C4 C5 C6 C1 -2.8(3) . . . . ?
C4 C5 C6 B1 177.6(2) . . . . ?
C7 B1 C6 C1 136.2(2) . . . . ?
C17 B1 C6 C1 -103.4(2) . . . . ?
C12 B1 C6 C1 16.1(3) . . . . ?
C7 B1 C6 C5 -44.1(3) . . . . ?
C17 B1 C6 C5 76.2(2) . . . . ?
C12 B1 C6 C5 -164.24(19) . . . . ?
C6 B1 C7 S1 154.26(14) . . . . ?
C17 B1 C7 S1 35.9(2) . . . . ?
C12 B1 C7 S1 -86.38(18) . . . . ?
C8 S1 C7 B1 161.82(15) . . . . ?
Co1 S1 C7 B1 40.39(16) . . . . ?
C7 S1 C8 C11 -61.15(17) . . . . ?
Co1 S1 C8 C11 55.61(16) . . . . ?
C7 S1 C8 C9 60.66(17) . . . . ?
Co1 S1 C8 C9 177.41(12) . . . . ?
C7 S1 C8 C10 177.97(15) . . . . ?
Co1 S1 C8 C10 -65.27(15) . . . . ?
C6 B1 C12 S2 157.95(14) . . . . ?
C7 B1 C12 S2 39.1(2) . . . . ?
C17 B1 C12 S2 -83.89(18) . . . . ?
C13 S2 C12 B1 154.49(15) . . . . ?
Co1 S2 C12 B1 34.34(16) . . . . ?
C12 S2 C13 C15 168.9(2) . . . . ?
Co1 S2 C13 C15 -72.5(2) . . . . ?
C12 S2 C13 C16 -69.0(2) . . . . ?
Co1 S2 C13 C16 49.6(2) . . . . ?
C12 S2 C13 C14 51.0(2) . . . . ?
Co1 S2 C13 C14 169.69(15) . . . . ?
C6 B1 C17 S3 157.75(14) . . . . ?
C7 B1 C17 S3 -83.65(18) . . . . ?
C12 B1 C17 S3 38.8(2) . . . . ?
C18 S3 C17 B1 162.88(14) . . . . ?
Co1 S3 C17 B1 37.55(15) . . . . ?
C17 S3 C18 C19 -64.80(16) . . . . ?
Co1 S3 C18 C19 55.98(16) . . . . ?
C17 S3 C18 C20 56.96(16) . . . . ?
Co1 S3 C18 C20 177.75(12) . . . . ?
C17 S3 C18 C21 174.17(14) . . . . ?
Co1 S3 C18 C21 -65.05(15) . . . . ?
Co1 O1 C22 C27 172.81(16) . . . . ?
Co1 O1 C22 C23 -5.7(2) . . . . ?
Co1 O2 C23 C22 6.2(2) . . . . ?
Co1 O2 C23 C24 -172.39(15) . . . . ?
O1 C22 C23 O2 -0.3(3) . . . . ?
C27 C22 C23 O2 -178.92(17) . . . . ?
O1 C22 C23 C24 178.34(17) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?
O2 C23 C24 C25 179.36(18) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
O2 C23 C24 C28 -2.4(3) . . . . ?
C22 C23 C24 C28 179.15(18) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C28 C24 C25 C26 -179.65(19) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
C24 C25 C26 C32 179.1(2) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C32 C26 C27 C22 -178.25(19) . . . . ?
O1 C22 C27 C26 -178.48(19) . . . . ?
C23 C22 C27 C26 0.0(3) . . . . ?
C25 C24 C28 C29 109.2(2) . . . . ?
C23 C24 C28 C29 -69.0(2) . . . . ?
C25 C24 C28 C31 -10.0(3) . . . . ?
C23 C24 C28 C31 171.78(19) . . . . ?
C25 C24 C28 C30 -129.9(2) . . . . ?
C23 C24 C28 C30 52.0(3) . . . . ?
C27 C26 C32 C34 -18.1(3) . . . . ?
C25 C26 C32 C34 164.0(2) . . . . ?
C27 C26 C32 C35 -139.5(2) . . . . ?
C25 C26 C32 C35 42.7(3) . . . . ?
C27 C26 C32 C33 100.7(3) . . . . ?
C25 C26 C32 C33 -77.1(3) . . . . ?
C36 C37 C38 C39 -179.9(4) . . . . ?
C37 C38 C39 C40 -177.6(4) . . . . ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 992704'
