# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_1
_audit_block_doi                 10.5517/cc14cmy2
_database_code_depnum_ccdc_archive 'CCDC 1053874'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H32 Co Fe S2'
_chemical_formula_weight         511.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   10.5974(10)
_cell_length_b                   11.0324(11)
_cell_length_c                   12.0904(12)
_cell_angle_alpha                79.404(2)
_cell_angle_beta                 66.981(2)
_cell_angle_gamma                67.518(2)
_cell_volume                     1201.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             534
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_T_max  0.7182
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8015
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4226
_reflns_number_gt                3721
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0527P)²+1.5137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4226
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.19307(4) 0.29287(4) 0.30785(3) 0.02074(13) Uani 1 1 d . . .
Fe1 Fe 0.06007(4) 0.19215(4) 0.20559(3) 0.02237(13) Uani 1 1 d . . .
S1 S 0.07262(8) 0.16152(7) 0.39608(6) 0.02331(17) Uani 1 1 d . . .
S2 S 0.03340(8) 0.40670(7) 0.22579(6) 0.02491(18) Uani 1 1 d . . .
C13 C 0.2714(3) 0.4123(3) 0.3622(3) 0.0253(6) Uani 1 1 d . . .
C21 C -0.0985(3) 0.2388(3) 0.3781(3) 0.0241(6) Uani 1 1 d . . .
C11 C 0.4192(3) 0.2540(3) 0.2187(3) 0.0297(7) Uani 1 1 d . . .
C12 C 0.3420(3) 0.3899(3) 0.2352(3) 0.0268(6) Uani 1 1 d . . .
C26 C -0.1165(3) 0.3519(3) 0.2998(3) 0.0252(6) Uani 1 1 d . . .
C15 C 0.3889(3) 0.1893(3) 0.3339(3) 0.0304(7) Uani 1 1 d . . .
C22 C -0.2181(3) 0.1946(3) 0.4419(3) 0.0315(7) Uani 1 1 d . . .
H22A H -0.2066 0.1194 0.4920 0.038 Uiso 1 1 calc R . .
C14 C 0.2986(3) 0.2896(3) 0.4233(3) 0.0275(7) Uani 1 1 d . . .
C19 C 0.2445(4) 0.2646(4) 0.5573(3) 0.0447(9) Uani 1 1 d . . .
H19A H 0.3126 0.2683 0.5894 0.067 Uiso 1 1 calc R . .
H19B H 0.2352 0.1793 0.5752 0.067 Uiso 1 1 calc R . .
H19C H 0.1511 0.3301 0.5929 0.067 Uiso 1 1 calc R . .
C25 C -0.2546(3) 0.4181(3) 0.2877(3) 0.0355(7) Uani 1 1 d . . .
H25A H -0.2680 0.4914 0.2356 0.043 Uiso 1 1 calc R . .
C18 C 0.1853(4) 0.5435(3) 0.4163(3) 0.0410(8) Uani 1 1 d . . .
H18A H 0.2484 0.5760 0.4324 0.061 Uiso 1 1 calc R . .
H18B H 0.1088 0.5355 0.4901 0.061 Uiso 1 1 calc R . .
H18C H 0.1435 0.6035 0.3613 0.061 Uiso 1 1 calc R . .
C17 C 0.3412(4) 0.4968(4) 0.1388(3) 0.0441(9) Uani 1 1 d . . .
H17A H 0.4224 0.5249 0.1220 0.066 Uiso 1 1 calc R . .
H17B H 0.2518 0.5697 0.1654 0.066 Uiso 1 1 calc R . .
H17C H 0.3488 0.4644 0.0671 0.066 Uiso 1 1 calc R . .
C20 C 0.4463(4) 0.0453(4) 0.3604(4) 0.0537(10) Uani 1 1 d . . .
H20A H 0.5395 0.0225 0.3682 0.081 Uiso 1 1 calc R . .
H20B H 0.4571 -0.0016 0.2959 0.081 Uiso 1 1 calc R . .
H20C H 0.3794 0.0223 0.4341 0.081 Uiso 1 1 calc R . .
C23 C -0.3497(4) 0.2624(4) 0.4296(3) 0.0411(8) Uani 1 1 d . . .
H23A H -0.4285 0.2342 0.4728 0.049 Uiso 1 1 calc R . .
C24 C -0.3678(4) 0.3743(4) 0.3525(4) 0.0451(9) Uani 1 1 d . . .
H24A H -0.4587 0.4195 0.3455 0.054 Uiso 1 1 calc R . .
C16 C 0.5185(4) 0.1904(4) 0.1013(3) 0.0499(10) Uani 1 1 d . . .
H16A H 0.6161 0.1865 0.0853 0.075 Uiso 1 1 calc R . .
H16B H 0.4857 0.2408 0.0379 0.075 Uiso 1 1 calc R . .
H16C H 0.5173 0.1031 0.1055 0.075 Uiso 1 1 calc R . .
C3 C 0.0037(4) 0.0653(3) 0.1436(3) 0.0349(7) Uani 1 1 d . . .
C4 C 0.1414(4) 0.0016(3) 0.1578(3) 0.0370(8) Uani 1 1 d . . .
C2 C 0.0140(4) 0.1745(3) 0.0601(3) 0.0365(8) Uani 1 1 d . . .
C1 C 0.1575(4) 0.1765(3) 0.0226(3) 0.0366(8) Uani 1 1 d . . .
C5 C 0.2363(4) 0.0712(3) 0.0835(3) 0.0355(8) Uani 1 1 d . . .
H5A H 0.3385 0.0490 0.0747 0.043 Uiso 1 1 calc R . .
C8 C -0.1280(5) 0.0257(4) 0.2010(4) 0.0558(11) Uani 1 1 d . . .
H8A H -0.1247 -0.0349 0.1513 0.084 Uiso 1 1 calc R . .
H8B H -0.2142 0.1020 0.2101 0.084 Uiso 1 1 calc R . .
H8C H -0.1302 -0.0155 0.2786 0.084 Uiso 1 1 calc R . .
C9 C 0.1818(5) -0.1185(3) 0.2354(4) 0.0562(11) Uani 1 1 d . . .
H9A H 0.2174 -0.1954 0.1905 0.084 Uiso 1 1 calc R . .
H9B H 0.0974 -0.1199 0.3047 0.084 Uiso 1 1 calc R . .
H9C H 0.2565 -0.1172 0.2608 0.084 Uiso 1 1 calc R . .
C7 C -0.1044(5) 0.2671(4) 0.0164(4) 0.0565(11) Uani 1 1 d . . .
H7A H -0.0988 0.2336 -0.0539 0.085 Uiso 1 1 calc R . .
H7B H -0.0926 0.3514 -0.0033 0.085 Uiso 1 1 calc R . .
H7C H -0.1977 0.2757 0.0782 0.085 Uiso 1 1 calc R . .
C6 C 0.2175(5) 0.2724(4) -0.0676(3) 0.0565(11) Uani 1 1 d . . .
H6A H 0.2565 0.2400 -0.1469 0.085 Uiso 1 1 calc R . .
H6B H 0.2935 0.2827 -0.0499 0.085 Uiso 1 1 calc R . .
H6C H 0.1409 0.3557 -0.0636 0.085 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C15 2.067(3) . ?
Co1 C12 2.066(3) . ?
Co1 C14 2.091(3) . ?
Co1 C13 2.107(3) . ?
Co1 C11 2.110(3) . ?
Co1 S1 2.1560(8) . ?
Co1 S2 2.1574(8) . ?
Co1 Fe1 2.7956(6) . ?
Fe1 C5 2.027(3) . ?
Fe1 C4 2.042(3) . ?
Fe1 C1 2.052(3) . ?
Fe1 C2 2.059(3) . ?
Fe1 C3 2.063(3) . ?
Fe1 C21 2.105(3) . ?
Fe1 C26 2.110(3) . ?
Fe1 S1 2.3141(8) . ?
Fe1 S2 2.3214(8) . ?
S1 C21 1.766(3) . ?
S2 C26 1.764(3) . ?
C13 C14 1.400(4) . ?
C13 C12 1.442(4) . ?
C13 C18 1.493(4) . ?
C21 C22 1.418(4) . ?
C21 C26 1.420(4) . ?
C11 C12 1.414(4) . ?
C11 C15 1.418(5) . ?
C11 C16 1.499(4) . ?
C12 C17 1.499(4) . ?
C26 C25 1.417(4) . ?
C15 C14 1.459(4) . ?
C15 C20 1.491(5) . ?
C22 C23 1.360(5) . ?
C22 H22A 0.9300 . ?
C14 C19 1.503(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C25 C24 1.362(5) . ?
C25 H25A 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 C24 1.403(5) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 C4 1.421(5) . ?
C3 C2 1.431(5) . ?
C3 C8 1.489(5) . ?
C4 C5 1.428(5) . ?
C4 C9 1.498(5) . ?
C2 C1 1.416(5) . ?
C2 C7 1.496(5) . ?
C1 C5 1.419(5) . ?
C1 C6 1.503(5) . ?
C5 H5A 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Co1 C12 67.07(13) . . ?
C15 Co1 C14 41.09(12) . . ?
C12 Co1 C14 66.92(12) . . ?
C15 Co1 C13 67.30(12) . . ?
C12 Co1 C13 40.42(11) . . ?
C14 Co1 C13 38.97(12) . . ?
C15 Co1 C11 39.68(13) . . ?
C12 Co1 C11 39.58(12) . . ?
C14 Co1 C11 67.24(12) . . ?
C13 Co1 C11 66.97(11) . . ?
C15 Co1 S1 100.99(9) . . ?
C12 Co1 S1 168.05(9) . . ?
C14 Co1 S1 104.08(9) . . ?
C13 Co1 S1 136.02(9) . . ?
C11 Co1 S1 130.67(9) . . ?
C15 Co1 S2 162.50(10) . . ?
C12 Co1 S2 100.59(9) . . ?
C14 Co1 S2 147.18(9) . . ?
C13 Co1 S2 111.99(9) . . ?
C11 Co1 S2 123.05(9) . . ?
S1 Co1 S2 91.15(3) . . ?
C15 Co1 Fe1 124.71(9) . . ?
C12 Co1 Fe1 132.71(8) . . ?
C14 Co1 Fe1 155.15(9) . . ?
C13 Co1 Fe1 165.69(9) . . ?
C11 Co1 Fe1 116.16(8) . . ?
S1 Co1 Fe1 53.87(2) . . ?
S2 Co1 Fe1 54.06(2) . . ?
C5 Fe1 C4 41.10(14) . . ?
C5 Fe1 C1 40.70(14) . . ?
C4 Fe1 C1 68.44(14) . . ?
C5 Fe1 C2 68.42(14) . . ?
C4 Fe1 C2 68.32(13) . . ?
C1 Fe1 C2 40.29(14) . . ?
C5 Fe1 C3 68.64(14) . . ?
C4 Fe1 C3 40.52(14) . . ?
C1 Fe1 C3 68.13(13) . . ?
C2 Fe1 C3 40.64(13) . . ?
C5 Fe1 C21 154.05(13) . . ?
C4 Fe1 C21 117.63(13) . . ?
C1 Fe1 C21 161.89(13) . . ?
C2 Fe1 C21 123.66(13) . . ?
C3 Fe1 C21 104.67(12) . . ?
C5 Fe1 C26 166.47(13) . . ?
C4 Fe1 C26 149.49(13) . . ?
C1 Fe1 C26 127.09(13) . . ?
C2 Fe1 C26 105.53(13) . . ?
C3 Fe1 C26 115.26(13) . . ?
C21 Fe1 C26 39.37(11) . . ?
C5 Fe1 S1 113.60(10) . . ?
C4 Fe1 S1 100.15(9) . . ?
C1 Fe1 S1 151.26(11) . . ?
C2 Fe1 S1 160.81(10) . . ?
C3 Fe1 S1 120.87(10) . . ?
C21 Fe1 S1 46.82(8) . . ?
C26 Fe1 S1 76.27(8) . . ?
C5 Fe1 S2 123.13(10) . . ?
C4 Fe1 S2 163.89(11) . . ?
C1 Fe1 S2 101.07(10) . . ?
C2 Fe1 S2 112.14(10) . . ?
C3 Fe1 S2 148.45(10) . . ?
C21 Fe1 S2 76.20(8) . . ?
C26 Fe1 S2 46.62(8) . . ?
S1 Fe1 S2 83.29(3) . . ?
C5 Fe1 Co1 101.35(10) . . ?
C4 Fe1 Co1 122.91(10) . . ?
C1 Fe1 Co1 114.05(10) . . ?
C2 Fe1 Co1 150.33(10) . . ?
C3 Fe1 Co1 162.72(10) . . ?
C21 Fe1 Co1 77.97(8) . . ?
C26 Fe1 Co1 77.86(8) . . ?
S1 Fe1 Co1 48.80(2) . . ?
S2 Fe1 Co1 48.80(2) . . ?
C21 S1 Co1 105.43(10) . . ?
C21 S1 Fe1 60.36(9) . . ?
Co1 S1 Fe1 77.33(3) . . ?
C26 S2 Co1 105.40(10) . . ?
C26 S2 Fe1 60.39(10) . . ?
Co1 S2 Fe1 77.15(3) . . ?
C14 C13 C12 107.5(3) . . ?
C14 C13 C18 127.2(3) . . ?
C12 C13 C18 125.3(3) . . ?
C14 C13 Co1 69.89(17) . . ?
C12 C13 Co1 68.28(16) . . ?
C18 C13 Co1 127.0(2) . . ?
C22 C21 C26 119.6(3) . . ?
C22 C21 S1 122.4(2) . . ?
C26 C21 S1 118.0(2) . . ?
C22 C21 Fe1 129.5(2) . . ?
C26 C21 Fe1 70.52(16) . . ?
S1 C21 Fe1 72.83(10) . . ?
C12 C11 C15 107.4(3) . . ?
C12 C11 C16 126.3(3) . . ?
C15 C11 C16 126.2(3) . . ?
C12 C11 Co1 68.53(16) . . ?
C15 C11 Co1 68.54(17) . . ?
C16 C11 Co1 129.5(2) . . ?
C11 C12 C13 109.1(3) . . ?
C11 C12 C17 126.6(3) . . ?
C13 C12 C17 124.2(3) . . ?
C11 C12 Co1 71.89(17) . . ?
C13 C12 Co1 71.31(16) . . ?
C17 C12 Co1 126.6(2) . . ?
C25 C26 C21 118.8(3) . . ?
C25 C26 S2 123.0(2) . . ?
C21 C26 S2 118.1(2) . . ?
C25 C26 Fe1 129.7(2) . . ?
C21 C26 Fe1 70.12(16) . . ?
S2 C26 Fe1 73.00(11) . . ?
C11 C15 C14 107.9(3) . . ?
C11 C15 C20 126.4(3) . . ?
C14 C15 C20 125.6(3) . . ?
C11 C15 Co1 71.79(17) . . ?
C14 C15 Co1 70.30(16) . . ?
C20 C15 Co1 126.4(2) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C13 C14 C15 108.0(3) . . ?
C13 C14 C19 126.3(3) . . ?
C15 C14 C19 125.7(3) . . ?
C13 C14 Co1 71.14(17) . . ?
C15 C14 Co1 68.61(16) . . ?
C19 C14 Co1 125.7(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 C8 127.3(3) . . ?
C2 C3 C8 125.1(3) . . ?
C4 C3 Fe1 68.96(18) . . ?
C2 C3 Fe1 69.56(18) . . ?
C8 C3 Fe1 128.2(2) . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 C9 126.4(4) . . ?
C5 C4 C9 125.6(4) . . ?
C3 C4 Fe1 70.53(18) . . ?
C5 C4 Fe1 68.91(18) . . ?
C9 C4 Fe1 126.7(2) . . ?
C1 C2 C3 108.1(3) . . ?
C1 C2 C7 125.9(3) . . ?
C3 C2 C7 126.0(3) . . ?
C1 C2 Fe1 69.56(18) . . ?
C3 C2 Fe1 69.80(18) . . ?
C7 C2 Fe1 128.0(3) . . ?
C2 C1 C5 108.3(3) . . ?
C2 C1 C6 126.1(3) . . ?
C5 C1 C6 125.6(4) . . ?
C2 C1 Fe1 70.15(18) . . ?
C5 C1 Fe1 68.73(18) . . ?
C6 C1 Fe1 127.5(3) . . ?
C1 C5 C4 107.9(3) . . ?
C1 C5 Fe1 70.56(19) . . ?
C4 C5 Fe1 69.99(18) . . ?
C1 C5 H5A 126.0 . . ?
C4 C5 H5A 126.0 . . ?
Fe1 C5 H5A 126.0 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.095
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/cc14cmz3
_database_code_depnum_ccdc_archive 'CCDC 1053875'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H31 Co F6 Fe P S2'
_chemical_formula_weight         655.37

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   16.773(5)
_cell_length_b                   15.626(5)
_cell_length_c                   10.675(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.051(4)
_cell_angle_gamma                90.00
_cell_volume                     2725.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_T_max  0.7288
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7400
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2499
_reflns_number_gt                2279
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0900P)²+2.4300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2499
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.19120(3) 0.0000 0.63034(4) 0.03683(19) Uani 1 2 d S . .
Fe1 Fe 0.28830(3) 0.0000 0.47037(4) 0.03392(19) Uani 1 2 d S . .
S1 S 0.19431(4) 0.09799(5) 0.49225(7) 0.0469(2) Uani 1 1 d . . .
P1 P 0.5000 0.22344(9) 1.0000 0.0604(3) Uani 1 2 d S . .
C21 C 0.17833(16) 0.0452(2) 0.3431(3) 0.0494(7) Uani 1 1 d . . .
C12 C 0.38183(16) 0.04539(19) 0.3893(3) 0.0468(7) Uani 1 1 d . . .
C1 C 0.2461(2) 0.0000 0.8265(4) 0.0483(9) Uani 1 2 d S . .
C3 C 0.11417(18) 0.0448(2) 0.7388(3) 0.0571(8) Uani 1 1 d . . .
C2 C 0.19611(19) 0.0738(2) 0.7923(3) 0.0523(7) Uani 1 1 d . . .
C15 C 0.4001(2) 0.0000 0.5966(4) 0.0722(17) Uani 1 2 d S . .
H15A H 0.4093 0.0000 0.6906 0.087 Uiso 1 2 calc SR . .
C11 C 0.39376(18) 0.0736(3) 0.5177(4) 0.0626(9) Uani 1 1 d . . .
F4 F 0.5000 0.3246(3) 1.0000 0.1379(19) Uani 1 2 d S . .
C22 C 0.1651(2) 0.0904(3) 0.2249(3) 0.0711(11) Uani 1 1 d . . .
H22A H 0.1666 0.1499 0.2235 0.085 Uiso 1 1 calc R . .
C6 C 0.3347(3) 0.0000 0.8953(4) 0.0672(13) Uani 1 2 d S . .
H6A H 0.3387 0.0000 0.9865 0.101 Uiso 1 2 d SR . .
H6B H 0.3610 -0.0502 0.8718 0.101 Uiso 0.50 1 d PR . .
F3 F 0.4138(2) 0.2219(3) 1.0295(5) 0.1660(17) Uani 1 1 d . . .
C23 C 0.1502(2) 0.0448(3) 0.1138(3) 0.0943(17) Uani 1 1 d . . .
H23A H 0.1397 0.0738 0.0357 0.113 Uiso 1 1 calc R . .
F2 F 0.5000 0.1259(3) 1.0000 0.182(3) Uani 1 2 d S . .
C17 C 0.3753(2) 0.0989(3) 0.2727(4) 0.0851(13) Uani 1 1 d . . .
H17A H 0.4290 0.1091 0.2583 0.128 Uiso 1 1 calc R . .
H17B H 0.3501 0.1525 0.2844 0.128 Uiso 1 1 calc R . .
H17C H 0.3427 0.0696 0.1997 0.128 Uiso 1 1 calc R . .
C8 C 0.0411(2) 0.1019(4) 0.6953(4) 0.0930(15) Uani 1 1 d . . .
H8A H 0.0163 0.1132 0.7664 0.139 Uiso 1 1 calc R . .
H8B H 0.0021 0.0742 0.6278 0.139 Uiso 1 1 calc R . .
H8C H 0.0581 0.1549 0.6640 0.139 Uiso 1 1 calc R . .
C7 C 0.2228(3) 0.1643(3) 0.8150(4) 0.0802(11) Uani 1 1 d . . .
H7A H 0.2182 0.1814 0.8995 0.120 Uiso 1 1 calc R . .
H7B H 0.1886 0.2003 0.7520 0.120 Uiso 1 1 calc R . .
H7C H 0.2786 0.1696 0.8082 0.120 Uiso 1 1 calc R . .
F1 F 0.4572(3) 0.2259(3) 0.8567(3) 0.1743(18) Uani 1 1 d . . .
C16 C 0.3986(3) 0.1644(4) 0.5632(7) 0.128(2) Uani 1 1 d . . .
H16A H 0.4542 0.1840 0.5775 0.192 Uiso 1 1 calc R . .
H16B H 0.3803 0.1679 0.6420 0.192 Uiso 1 1 calc R . .
H16C H 0.3644 0.1996 0.4992 0.192 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C3 2.043(3) . ?
Co1 C3 2.043(3) 6 ?
Co1 C2 2.065(3) . ?
Co1 C2 2.065(3) 6 ?
Co1 C1 2.088(4) . ?
Co1 S1 2.1342(9) 6 ?
Co1 S1 2.1342(9) . ?
Co1 Fe1 2.6123(9) . ?
Fe1 C15 2.047(4) . ?
Fe1 C11 2.074(3) 6 ?
Fe1 C11 2.074(3) . ?
Fe1 C12 2.080(3) 6 ?
Fe1 C12 2.080(3) . ?
Fe1 C21 2.148(3) . ?
Fe1 C21 2.148(3) 6 ?
Fe1 S1 2.2475(9) . ?
Fe1 S1 2.2475(9) 6 ?
S1 C21 1.759(3) . ?
P1 F2 1.524(5) . ?
P1 F1 1.537(3) 2_657 ?
P1 F1 1.537(3) . ?
P1 F3 1.548(3) 2_657 ?
P1 F3 1.548(3) . ?
P1 F4 1.580(5) . ?
C21 C21 1.413(7) 6 ?
C21 C22 1.419(4) . ?
C12 C11 1.410(4) . ?
C12 C12 1.419(6) 6 ?
C12 C17 1.483(4) . ?
C1 C2 1.424(4) 6 ?
C1 C2 1.424(4) . ?
C1 C6 1.502(6) . ?
C3 C3 1.401(7) 6 ?
C3 C2 1.437(4) . ?
C3 C8 1.502(5) . ?
C2 C7 1.486(5) . ?
C15 C11 1.414(5) 6 ?
C15 C11 1.414(5) . ?
C15 H15A 0.9800 . ?
C11 C16 1.497(6) . ?
C22 C23 1.358(6) . ?
C22 H22A 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9599 . ?
C23 C23 1.399(11) 6 ?
C23 H23A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Co1 C3 40.1(2) . 6 ?
C3 Co1 C2 40.96(12) . . ?
C3 Co1 C2 68.16(13) 6 . ?
C3 Co1 C2 68.16(13) . 6 ?
C3 Co1 C2 40.96(12) 6 6 ?
C2 Co1 C2 67.94(19) . 6 ?
C3 Co1 C1 67.91(13) . . ?
C3 Co1 C1 67.91(13) 6 . ?
C2 Co1 C1 40.11(10) . . ?
C2 Co1 C1 40.11(10) 6 . ?
C3 Co1 S1 138.97(10) . 6 ?
C3 Co1 S1 105.22(10) 6 6 ?
C2 Co1 S1 167.61(10) . 6 ?
C2 Co1 S1 100.07(10) 6 6 ?
C1 Co1 S1 128.21(5) . 6 ?
C3 Co1 S1 105.22(10) . . ?
C3 Co1 S1 138.97(10) 6 . ?
C2 Co1 S1 100.07(10) . . ?
C2 Co1 S1 167.61(10) 6 . ?
C1 Co1 S1 128.21(5) . . ?
S1 Co1 S1 91.69(5) 6 . ?
C3 Co1 Fe1 159.65(10) . . ?
C3 Co1 Fe1 159.65(10) 6 . ?
C2 Co1 Fe1 129.38(9) . . ?
C2 Co1 Fe1 129.38(9) 6 . ?
C1 Co1 Fe1 117.17(11) . . ?
S1 Co1 Fe1 55.42(2) 6 . ?
S1 Co1 Fe1 55.42(2) . . ?
C15 Fe1 C11 40.14(13) . 6 ?
C15 Fe1 C11 40.14(13) . . ?
C11 Fe1 C11 67.3(2) 6 . ?
C15 Fe1 C12 66.97(14) . 6 ?
C11 Fe1 C12 39.69(12) 6 6 ?
C11 Fe1 C12 66.95(12) . 6 ?
C15 Fe1 C12 66.97(14) . . ?
C11 Fe1 C12 66.95(12) 6 . ?
C11 Fe1 C12 39.69(12) . . ?
C12 Fe1 C12 39.88(17) 6 . ?
C15 Fe1 C21 160.78(9) . . ?
C11 Fe1 C21 154.11(14) 6 . ?
C11 Fe1 C21 122.35(15) . . ?
C12 Fe1 C21 118.03(11) 6 . ?
C12 Fe1 C21 104.21(11) . . ?
C15 Fe1 C21 160.78(9) . 6 ?
C11 Fe1 C21 122.35(15) 6 6 ?
C11 Fe1 C21 154.11(14) . 6 ?
C12 Fe1 C21 104.21(11) 6 6 ?
C12 Fe1 C21 118.03(11) . 6 ?
C21 Fe1 C21 38.41(18) . 6 ?
C15 Fe1 S1 119.44(8) . . ?
C11 Fe1 S1 158.74(12) 6 . ?
C11 Fe1 S1 100.18(10) . . ?
C12 Fe1 S1 152.66(9) 6 . ?
C12 Fe1 S1 115.06(9) . . ?
C21 Fe1 S1 47.10(8) . . ?
C21 Fe1 S1 76.55(9) 6 . ?
C15 Fe1 S1 119.44(8) . 6 ?
C11 Fe1 S1 100.18(10) 6 6 ?
C11 Fe1 S1 158.74(12) . 6 ?
C12 Fe1 S1 115.06(9) 6 6 ?
C12 Fe1 S1 152.66(9) . 6 ?
C21 Fe1 S1 76.55(9) . 6 ?
C21 Fe1 S1 47.10(8) 6 6 ?
S1 Fe1 S1 85.89(5) . 6 ?
C15 Fe1 Co1 100.57(13) . . ?
C11 Fe1 Co1 117.64(9) 6 . ?
C11 Fe1 Co1 117.64(9) . . ?
C12 Fe1 Co1 155.79(9) 6 . ?
C12 Fe1 Co1 155.79(9) . . ?
C21 Fe1 Co1 80.80(8) . . ?
C21 Fe1 Co1 80.80(8) 6 . ?
S1 Fe1 Co1 51.43(2) . . ?
S1 Fe1 Co1 51.43(2) 6 . ?
C21 S1 Co1 105.44(11) . . ?
C21 S1 Fe1 63.49(9) . . ?
Co1 S1 Fe1 73.14(3) . . ?
F2 P1 F1 91.5(2) . 2_657 ?
F2 P1 F1 91.5(2) . . ?
F1 P1 F1 177.1(4) 2_657 . ?
F2 P1 F3 89.09(19) . 2_657 ?
F1 P1 F3 87.4(3) 2_657 2_657 ?
F1 P1 F3 92.6(3) . 2_657 ?
F2 P1 F3 89.09(19) . . ?
F1 P1 F3 92.6(3) 2_657 . ?
F1 P1 F3 87.4(3) . . ?
F3 P1 F3 178.2(4) 2_657 . ?
F2 P1 F4 180.000(1) . . ?
F1 P1 F4 88.5(2) 2_657 . ?
F1 P1 F4 88.5(2) . . ?
F3 P1 F4 90.91(19) 2_657 . ?
F3 P1 F4 90.91(19) . . ?
C21 C21 C22 119.8(2) 6 . ?
C21 C21 S1 117.96(11) 6 . ?
C22 C21 S1 122.2(3) . . ?
C21 C21 Fe1 70.80(9) 6 . ?
C22 C21 Fe1 131.7(2) . . ?
S1 C21 Fe1 69.42(9) . . ?
C11 C12 C12 108.2(2) . 6 ?
C11 C12 C17 127.4(3) . . ?
C12 C12 C17 124.3(2) 6 . ?
C11 C12 Fe1 69.93(16) . . ?
C12 C12 Fe1 70.06(8) 6 . ?
C17 C12 Fe1 128.5(2) . . ?
C2 C1 C2 108.2(4) 6 . ?
C2 C1 C6 125.84(18) 6 . ?
C2 C1 C6 125.84(19) . . ?
C2 C1 Co1 69.05(18) 6 . ?
C2 C1 Co1 69.05(18) . . ?
C6 C1 Co1 130.8(3) . . ?
C3 C3 C2 108.4(2) 6 . ?
C3 C3 C8 126.4(2) 6 . ?
C2 C3 C8 125.1(4) . . ?
C3 C3 Co1 69.95(10) 6 . ?
C2 C3 Co1 70.31(16) . . ?
C8 C3 Co1 127.2(2) . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 C7 126.2(3) . . ?
C3 C2 C7 126.2(3) . . ?
C1 C2 Co1 70.84(19) . . ?
C3 C2 Co1 68.73(16) . . ?
C7 C2 Co1 128.4(2) . . ?
C11 C15 C11 108.7(4) 6 . ?
C11 C15 Fe1 70.9(2) 6 . ?
C11 C15 Fe1 70.9(2) . . ?
C11 C15 H15A 125.6 6 . ?
C11 C15 H15A 125.6 . . ?
Fe1 C15 H15A 125.6 . . ?
C12 C11 C15 107.5(3) . . ?
C12 C11 C16 126.6(4) . . ?
C15 C11 C16 125.9(4) . . ?
C12 C11 Fe1 70.37(16) . . ?
C15 C11 Fe1 68.9(2) . . ?
C16 C11 Fe1 125.8(3) . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 H22A 120.8 . . ?
C21 C22 H22A 120.8 . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C22 C23 C23 121.7(3) . 6 ?
C22 C23 H23A 119.2 . . ?
C23 C23 H23A 119.2 6 . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.066
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_audit_block_doi                 10.5517/cc14cn05
_database_code_depnum_ccdc_archive 'CCDC 1053876'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H34 Co2 S2'
_chemical_formula_weight         528.51

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.4287(4)
_cell_length_b                   9.5832(4)
_cell_length_c                   15.4379(9)
_cell_angle_alpha                103.950(2)
_cell_angle_beta                 100.074(2)
_cell_angle_gamma                108.7400(10)
_cell_volume                     1232.73(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_T_max  0.6491
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11882
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4345
_reflns_number_gt                3855
_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-2014 (Sheldrick 2014)'
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4345
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.83424(4) 0.54201(4) 0.20498(2) 0.02258(15) Uani 1 1 d . . .
Co2 Co 0.66853(4) 0.37617(4) 0.27529(2) 0.02135(15) Uani 1 1 d . . .
S2 S 0.59436(7) 0.52575(7) 0.20269(4) 0.02165(18) Uani 1 1 d . . .
S1 S 0.86896(7) 0.59482(7) 0.35659(4) 0.02413(18) Uani 1 1 d . . .
C26 C 0.6357(3) 0.6894(3) 0.30267(17) 0.0204(5) Uani 1 1 d . . .
C14 C 0.6423(3) 0.2692(3) 0.37500(17) 0.0263(6) Uani 1 1 d . . .
C4 C 1.0407(3) 0.6912(3) 0.19730(19) 0.0304(6) Uani 1 1 d . . .
C21 C 0.7639(3) 0.7208(3) 0.37586(17) 0.0212(5) Uani 1 1 d . . .
C25 C 0.5469(3) 0.7795(3) 0.31082(19) 0.0260(6) Uani 1 1 d . . .
H25A H 0.4626 0.7601 0.2619 0.031 Uiso 1 1 calc R . .
C12 C 0.6006(3) 0.1354(3) 0.22119(18) 0.0302(6) Uani 1 1 d . . .
C15 C 0.4961(3) 0.2572(3) 0.32728(19) 0.0283(6) Uani 1 1 d . . .
C11 C 0.4709(3) 0.1772(3) 0.22983(18) 0.0290(6) Uani 1 1 d . . .
C22 C 0.8017(3) 0.8402(3) 0.45678(18) 0.0287(6) Uani 1 1 d . . .
H22A H 0.8875 0.8617 0.5053 0.034 Uiso 1 1 calc R . .
C13 C 0.7109(3) 0.1967(3) 0.31103(19) 0.0296(6) Uani 1 1 d . . .
C3 C 1.0416(3) 0.5372(3) 0.18358(19) 0.0281(6) Uani 1 1 d . . .
C18 C 0.8640(4) 0.1811(4) 0.3332(2) 0.0417(7) Uani 1 1 d . . .
H18A H 0.8504 0.0863 0.3475 0.063 Uiso 1 1 calc R . .
H18B H 0.9346 0.2678 0.3856 0.063 Uiso 1 1 calc R . .
H18C H 0.9058 0.1790 0.2806 0.063 Uiso 1 1 calc R . .
C5 C 0.9172(4) 0.6827(4) 0.1275(2) 0.0377(7) Uani 1 1 d . . .
C19 C 0.7156(4) 0.3428(3) 0.47848(18) 0.0384(7) Uani 1 1 d . . .
H19A H 0.6838 0.2662 0.5088 0.058 Uiso 1 1 calc R . .
H19B H 0.6825 0.4261 0.5014 0.058 Uiso 1 1 calc R . .
H19C H 0.8269 0.3830 0.4910 0.058 Uiso 1 1 calc R . .
C20 C 0.3849(3) 0.3166(4) 0.3683(2) 0.0415(7) Uani 1 1 d . . .
H20A H 0.3167 0.2374 0.3865 0.062 Uiso 1 1 calc R . .
H20B H 0.3244 0.3432 0.3228 0.062 Uiso 1 1 calc R . .
H20C H 0.4426 0.4072 0.4216 0.062 Uiso 1 1 calc R . .
C24 C 0.5853(3) 0.9001(3) 0.3934(2) 0.0370(7) Uani 1 1 d . . .
H24A H 0.5257 0.9609 0.3993 0.044 Uiso 1 1 calc R . .
C2 C 0.9213(3) 0.4355(3) 0.1039(2) 0.0379(7) Uani 1 1 d . . .
C8 C 1.1532(3) 0.4927(4) 0.2422(3) 0.0524(9) Uani 1 1 d . . .
H8A H 1.2414 0.4999 0.2179 0.079 Uiso 1 1 calc R . .
H8B H 1.1021 0.3879 0.2414 0.079 Uiso 1 1 calc R . .
H8C H 1.1876 0.5618 0.3048 0.079 Uiso 1 1 calc R . .
C17 C 0.6129(4) 0.0333(3) 0.1345(2) 0.0461(8) Uani 1 1 d . . .
H17A H 0.5692 -0.0735 0.1319 0.069 Uiso 1 1 calc R . .
H17B H 0.7205 0.0607 0.1351 0.069 Uiso 1 1 calc R . .
H17C H 0.5570 0.0473 0.0812 0.069 Uiso 1 1 calc R . .
C23 C 0.7090(4) 0.9296(3) 0.4653(2) 0.0388(7) Uani 1 1 d . . .
H23A H 0.7324 1.0092 0.5202 0.047 Uiso 1 1 calc R . .
C1 C 0.8414(3) 0.5231(4) 0.07062(19) 0.0431(8) Uani 1 1 d . . .
C9 C 1.1541(4) 0.8339(4) 0.2736(2) 0.0540(9) Uani 1 1 d . . .
H9A H 1.2411 0.8829 0.2524 0.081 Uiso 1 1 calc R . .
H9B H 1.1900 0.8055 0.3263 0.081 Uiso 1 1 calc R . .
H9C H 1.1039 0.9049 0.2909 0.081 Uiso 1 1 calc R . .
C16 C 0.3294(4) 0.1374(4) 0.1530(2) 0.0445(8) Uani 1 1 d . . .
H16A H 0.2543 0.0374 0.1465 0.067 Uiso 1 1 calc R . .
H16B H 0.3578 0.1347 0.0961 0.067 Uiso 1 1 calc R . .
H16C H 0.2850 0.2146 0.1672 0.067 Uiso 1 1 calc R . .
C10 C 0.8731(5) 0.8159(5) 0.1174(3) 0.0785(15) Uani 1 1 d . . .
H10A H 0.9270 0.8625 0.0779 0.118 Uiso 1 1 calc R . .
H10B H 0.9014 0.8919 0.1773 0.118 Uiso 1 1 calc R . .
H10C H 0.7628 0.7789 0.0904 0.118 Uiso 1 1 calc R . .
C7 C 0.8924(5) 0.2670(4) 0.0575(3) 0.0841(16) Uani 1 1 d . . .
H7A H 0.9526 0.2605 0.0137 0.126 Uiso 1 1 calc R . .
H7B H 0.7837 0.2109 0.0259 0.126 Uiso 1 1 calc R . .
H7C H 0.9225 0.2226 0.1037 0.126 Uiso 1 1 calc R . .
C6 C 0.7056(4) 0.4615(7) -0.0138(2) 0.0922(18) Uani 1 1 d . . .
H6A H 0.7429 0.4663 -0.0674 0.138 Uiso 1 1 calc R . .
H6B H 0.6433 0.5232 -0.0064 0.138 Uiso 1 1 calc R . .
H6C H 0.6437 0.3555 -0.0216 0.138 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C3 2.052(2) . ?
Co1 C1 2.053(3) . ?
Co1 C4 2.054(3) . ?
Co1 C5 2.071(3) . ?
Co1 C2 2.091(3) . ?
Co1 S2 2.2099(7) . ?
Co1 S1 2.2127(7) . ?
Co1 Co2 2.4443(5) . ?
Co2 C14 2.052(3) . ?
Co2 C11 2.053(3) . ?
Co2 C13 2.060(2) . ?
Co2 C15 2.073(3) . ?
Co2 C12 2.089(3) . ?
Co2 S1 2.2125(7) . ?
Co2 S2 2.2236(7) . ?
S2 C26 1.795(2) . ?
S1 C21 1.796(2) . ?
C26 C25 1.383(3) . ?
C26 C21 1.397(3) . ?
C14 C15 1.400(4) . ?
C14 C13 1.435(3) . ?
C14 C19 1.511(4) . ?
C4 C5 1.408(4) . ?
C4 C3 1.442(4) . ?
C4 C9 1.498(4) . ?
C21 C22 1.375(3) . ?
C25 C24 1.397(4) . ?
C25 H25A 0.9300 . ?
C12 C11 1.421(4) . ?
C12 C13 1.435(4) . ?
C12 C17 1.503(4) . ?
C15 C11 1.452(4) . ?
C15 C20 1.505(4) . ?
C11 C16 1.495(4) . ?
C22 C23 1.408(4) . ?
C22 H22A 0.9300 . ?
C13 C18 1.488(4) . ?
C3 C2 1.405(4) . ?
C3 C8 1.500(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 C1 1.432(4) . ?
C5 C10 1.497(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 C23 1.363(4) . ?
C24 H24A 0.9300 . ?
C2 C1 1.419(5) . ?
C2 C7 1.512(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C23 H23A 0.9300 . ?
C1 C6 1.498(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Co1 C1 67.44(11) . . ?
C3 Co1 C4 41.12(11) . . ?
C1 Co1 C4 67.45(11) . . ?
C3 Co1 C5 68.22(11) . . ?
C1 Co1 C5 40.65(13) . . ?
C4 Co1 C5 39.91(11) . . ?
C3 Co1 C2 39.64(11) . . ?
C1 Co1 C2 40.04(13) . . ?
C4 Co1 C2 67.52(11) . . ?
C5 Co1 C2 67.84(12) . . ?
C3 Co1 S2 170.33(8) . . ?
C1 Co1 S2 103.76(8) . . ?
C4 Co1 S2 140.67(8) . . ?
C5 Co1 S2 108.08(8) . . ?
C2 Co1 S2 130.87(8) . . ?
C3 Co1 S1 105.13(8) . . ?
C1 Co1 S1 169.72(9) . . ?
C4 Co1 S1 102.26(8) . . ?
C5 Co1 S1 130.86(9) . . ?
C2 Co1 S1 137.45(9) . . ?
S2 Co1 S1 84.10(2) . . ?
C3 Co1 Co2 125.91(8) . . ?
C1 Co1 Co2 133.46(9) . . ?
C4 Co1 Co2 155.01(8) . . ?
C5 Co1 Co2 164.34(8) . . ?
C2 Co1 Co2 117.53(8) . . ?
S2 Co1 Co2 56.809(19) . . ?
S1 Co1 Co2 56.47(2) . . ?
C14 Co2 C11 68.05(10) . . ?
C14 Co2 C13 40.83(10) . . ?
C11 Co2 C13 68.43(10) . . ?
C14 Co2 C15 39.67(11) . . ?
C11 Co2 C15 41.23(10) . . ?
C13 Co2 C15 68.18(11) . . ?
C14 Co2 C12 67.67(10) . . ?
C11 Co2 C12 40.10(11) . . ?
C13 Co2 C12 40.47(10) . . ?
C15 Co2 C12 67.87(11) . . ?
C14 Co2 S1 100.35(8) . . ?
C11 Co2 S1 166.30(8) . . ?
C13 Co2 S1 108.01(8) . . ?
C15 Co2 S1 125.10(8) . . ?
C12 Co2 S1 143.68(8) . . ?
C14 Co2 S2 146.53(7) . . ?
C11 Co2 S2 101.86(7) . . ?
C13 Co2 S2 165.92(8) . . ?
C15 Co2 S2 111.78(7) . . ?
C12 Co2 S2 125.67(8) . . ?
S1 Co2 S2 83.79(2) . . ?
C14 Co2 Co1 150.60(8) . . ?
C11 Co2 Co1 136.89(8) . . ?
C13 Co2 Co1 123.58(8) . . ?
C15 Co2 Co1 168.02(7) . . ?
C12 Co2 Co1 118.70(8) . . ?
S1 Co2 Co1 56.48(2) . . ?
S2 Co2 Co1 56.277(19) . . ?
C26 S2 Co1 99.61(8) . . ?
C26 S2 Co2 98.27(8) . . ?
Co1 S2 Co2 66.91(2) . . ?
C21 S1 Co2 98.22(8) . . ?
C21 S1 Co1 99.97(8) . . ?
Co2 S1 Co1 67.06(2) . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 S2 123.89(19) . . ?
C21 C26 S2 115.97(17) . . ?
C15 C14 C13 109.6(2) . . ?
C15 C14 C19 125.5(2) . . ?
C13 C14 C19 124.9(2) . . ?
C15 C14 Co2 70.94(15) . . ?
C13 C14 Co2 69.88(14) . . ?
C19 C14 Co2 127.0(2) . . ?
C5 C4 C3 108.5(2) . . ?
C5 C4 C9 126.9(3) . . ?
C3 C4 C9 124.7(3) . . ?
C5 C4 Co1 70.69(16) . . ?
C3 C4 Co1 69.36(15) . . ?
C9 C4 Co1 125.9(2) . . ?
C22 C21 C26 120.4(2) . . ?
C22 C21 S1 123.91(19) . . ?
C26 C21 S1 115.69(18) . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C11 C12 C13 108.1(2) . . ?
C11 C12 C17 125.5(3) . . ?
C13 C12 C17 126.2(3) . . ?
C11 C12 Co2 68.58(14) . . ?
C13 C12 Co2 68.68(15) . . ?
C17 C12 Co2 132.3(2) . . ?
C14 C15 C11 107.3(2) . . ?
C14 C15 C20 126.9(3) . . ?
C11 C15 C20 125.9(2) . . ?
C14 C15 Co2 69.38(15) . . ?
C11 C15 Co2 68.66(15) . . ?
C20 C15 Co2 126.77(19) . . ?
C12 C11 C15 107.9(2) . . ?
C12 C11 C16 126.0(3) . . ?
C15 C11 C16 126.0(3) . . ?
C12 C11 Co2 71.32(15) . . ?
C15 C11 Co2 70.11(15) . . ?
C16 C11 Co2 126.83(19) . . ?
C21 C22 C23 119.2(2) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C14 C13 C12 106.9(2) . . ?
C14 C13 C18 127.0(2) . . ?
C12 C13 C18 126.0(3) . . ?
C14 C13 Co2 69.29(14) . . ?
C12 C13 Co2 70.85(14) . . ?
C18 C13 Co2 126.8(2) . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 C8 125.5(3) . . ?
C4 C3 C8 126.4(3) . . ?
C2 C3 Co1 71.66(15) . . ?
C4 C3 Co1 69.52(15) . . ?
C8 C3 Co1 125.5(2) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C5 C1 106.8(2) . . ?
C4 C5 C10 125.8(3) . . ?
C1 C5 C10 127.4(3) . . ?
C4 C5 Co1 69.40(15) . . ?
C1 C5 Co1 69.00(17) . . ?
C10 C5 Co1 125.4(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C24 C25 120.7(2) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 C7 125.8(3) . . ?
C1 C2 C7 126.4(3) . . ?
C3 C2 Co1 68.71(15) . . ?
C1 C2 Co1 68.56(15) . . ?
C7 C2 Co1 132.2(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C2 C1 C5 109.1(2) . . ?
C2 C1 C6 125.8(4) . . ?
C5 C1 C6 125.0(4) . . ?
C2 C1 Co1 71.40(17) . . ?
C5 C1 Co1 70.35(16) . . ?
C6 C1 Co1 127.2(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
C3 Co1 Co2 C14 42.12(17) . . . . ?
C1 Co1 Co2 C14 134.05(19) . . . . ?
C4 Co1 Co2 C14 -7.5(2) . . . . ?
C5 Co1 Co2 C14 -165.4(3) . . . . ?
C2 Co1 Co2 C14 88.12(18) . . . . ?
S2 Co1 Co2 C14 -149.15(15) . . . . ?
S1 Co1 Co2 C14 -42.52(15) . . . . ?
C3 Co1 Co2 C11 -99.30(15) . . . . ?
C1 Co1 Co2 C11 -7.38(16) . . . . ?
C4 Co1 Co2 C11 -148.9(2) . . . . ?
C5 Co1 Co2 C11 53.1(3) . . . . ?
C2 Co1 Co2 C11 -53.31(15) . . . . ?
S2 Co1 Co2 C11 69.43(11) . . . . ?
S1 Co1 Co2 C11 176.06(11) . . . . ?
C3 Co1 Co2 C13 -5.66(14) . . . . ?
C1 Co1 Co2 C13 86.26(15) . . . . ?
C4 Co1 Co2 C13 -55.3(2) . . . . ?
C5 Co1 Co2 C13 146.8(3) . . . . ?
C2 Co1 Co2 C13 40.33(14) . . . . ?
S2 Co1 Co2 C13 163.06(10) . . . . ?
S1 Co1 Co2 C13 -90.31(9) . . . . ?
C3 Co1 Co2 C15 -173.8(4) . . . . ?
C1 Co1 Co2 C15 -81.9(4) . . . . ?
C4 Co1 Co2 C15 136.6(4) . . . . ?
C5 Co1 Co2 C15 -21.4(5) . . . . ?
C2 Co1 Co2 C15 -127.8(4) . . . . ?
S2 Co1 Co2 C15 -5.1(4) . . . . ?
S1 Co1 Co2 C15 101.6(4) . . . . ?
C3 Co1 Co2 C12 -53.02(13) . . . . ?
C1 Co1 Co2 C12 38.91(15) . . . . ?
C4 Co1 Co2 C12 -102.6(2) . . . . ?
C5 Co1 Co2 C12 99.4(3) . . . . ?
C2 Co1 Co2 C12 -7.03(13) . . . . ?
S2 Co1 Co2 C12 115.71(9) . . . . ?
S1 Co1 Co2 C12 -137.66(9) . . . . ?
C3 Co1 Co2 S1 84.64(10) . . . . ?
C1 Co1 Co2 S1 176.57(12) . . . . ?
C4 Co1 Co2 S1 35.05(18) . . . . ?
C5 Co1 Co2 S1 -122.9(3) . . . . ?
C2 Co1 Co2 S1 130.63(10) . . . . ?
S2 Co1 Co2 S1 -106.63(3) . . . . ?
C3 Co1 Co2 S2 -168.73(10) . . . . ?
C1 Co1 Co2 S2 -76.80(12) . . . . ?
C4 Co1 Co2 S2 141.68(18) . . . . ?
C5 Co1 Co2 S2 -16.3(3) . . . . ?
C2 Co1 Co2 S2 -122.74(10) . . . . ?
S1 Co1 Co2 S2 106.63(3) . . . . ?
C3 Co1 S2 C26 -155.6(5) . . . . ?
C1 Co1 S2 C26 -131.73(13) . . . . ?
C4 Co1 S2 C26 -60.63(15) . . . . ?
C5 Co1 S2 C26 -89.61(12) . . . . ?
C2 Co1 S2 C26 -165.59(14) . . . . ?
S1 Co1 S2 C26 41.54(8) . . . . ?
Co2 Co1 S2 C26 94.96(8) . . . . ?
C3 Co1 S2 Co2 109.5(5) . . . . ?
C1 Co1 S2 Co2 133.32(11) . . . . ?
C4 Co1 S2 Co2 -155.59(13) . . . . ?
C5 Co1 S2 Co2 175.43(9) . . . . ?
C2 Co1 S2 Co2 99.45(12) . . . . ?
S1 Co1 S2 Co2 -53.41(2) . . . . ?
C14 Co2 S2 C26 55.87(16) . . . . ?
C11 Co2 S2 C26 123.85(11) . . . . ?
C13 Co2 S2 C26 168.9(3) . . . . ?
C15 Co2 S2 C26 81.89(11) . . . . ?
C12 Co2 S2 C26 159.63(12) . . . . ?
S1 Co2 S2 C26 -43.51(8) . . . . ?
Co1 Co2 S2 C26 -96.98(8) . . . . ?
C14 Co2 S2 Co1 152.84(14) . . . . ?
C11 Co2 S2 Co1 -139.17(8) . . . . ?
C13 Co2 S2 Co1 -94.1(3) . . . . ?
C15 Co2 S2 Co1 178.87(8) . . . . ?
C12 Co2 S2 Co1 -103.40(10) . . . . ?
S1 Co2 S2 Co1 53.46(2) . . . . ?
C14 Co2 S1 C21 -102.31(11) . . . . ?
C11 Co2 S1 C21 -71.2(3) . . . . ?
C13 Co2 S1 C21 -143.77(11) . . . . ?
C15 Co2 S1 C21 -68.21(12) . . . . ?
C12 Co2 S1 C21 -168.51(15) . . . . ?
S2 Co2 S1 C21 44.11(8) . . . . ?
Co1 Co2 S1 C21 97.40(8) . . . . ?
C14 Co2 S1 Co1 160.29(7) . . . . ?
C11 Co2 S1 Co1 -168.6(3) . . . . ?
C13 Co2 S1 Co1 118.83(8) . . . . ?
C15 Co2 S1 Co1 -165.60(9) . . . . ?
C12 Co2 S1 Co1 94.10(13) . . . . ?
S2 Co2 S1 Co1 -53.29(2) . . . . ?
C3 Co1 S1 C21 141.87(11) . . . . ?
C1 Co1 S1 C21 99.3(5) . . . . ?
C4 Co1 S1 C21 99.60(11) . . . . ?
C5 Co1 S1 C21 67.79(13) . . . . ?
C2 Co1 S1 C21 169.60(14) . . . . ?
S2 Co1 S1 C21 -41.06(8) . . . . ?
Co2 Co1 S1 C21 -94.78(8) . . . . ?
C3 Co1 S1 Co2 -123.35(8) . . . . ?
C1 Co1 S1 Co2 -165.9(5) . . . . ?
C4 Co1 S1 Co2 -165.63(8) . . . . ?
C5 Co1 S1 Co2 162.57(11) . . . . ?
C2 Co1 S1 Co2 -95.62(12) . . . . ?
S2 Co1 S1 Co2 53.72(2) . . . . ?
Co1 S2 C26 C25 147.6(2) . . . . ?
Co2 S2 C26 C25 -144.5(2) . . . . ?
Co1 S2 C26 C21 -34.09(18) . . . . ?
Co2 S2 C26 C21 33.74(18) . . . . ?
C11 Co2 C14 C15 -38.35(15) . . . . ?
C13 Co2 C14 C15 -120.3(2) . . . . ?
C12 Co2 C14 C15 -81.80(17) . . . . ?
S1 Co2 C14 C15 134.06(14) . . . . ?
S2 Co2 C14 C15 39.7(2) . . . . ?
Co1 Co2 C14 C15 169.00(13) . . . . ?
C11 Co2 C14 C13 81.96(17) . . . . ?
C15 Co2 C14 C13 120.3(2) . . . . ?
C12 Co2 C14 C13 38.51(16) . . . . ?
S1 Co2 C14 C13 -105.63(14) . . . . ?
S2 Co2 C14 C13 159.97(13) . . . . ?
Co1 Co2 C14 C13 -70.7(2) . . . . ?
C11 Co2 C14 C19 -158.9(3) . . . . ?
C13 Co2 C14 C19 119.1(3) . . . . ?
C15 Co2 C14 C19 -120.6(3) . . . . ?
C12 Co2 C14 C19 157.6(3) . . . . ?
S1 Co2 C14 C19 13.5(2) . . . . ?
S2 Co2 C14 C19 -80.9(3) . . . . ?
Co1 Co2 C14 C19 48.4(3) . . . . ?
C3 Co1 C4 C5 119.4(2) . . . . ?
C1 Co1 C4 C5 38.36(17) . . . . ?
C2 Co1 C4 C5 81.86(19) . . . . ?
S2 Co1 C4 C5 -45.9(2) . . . . ?
S1 Co1 C4 C5 -141.59(15) . . . . ?
Co2 Co1 C4 C5 -170.92(15) . . . . ?
C1 Co1 C4 C3 -81.02(18) . . . . ?
C5 Co1 C4 C3 -119.4(2) . . . . ?
C2 Co1 C4 C3 -37.51(17) . . . . ?
S2 Co1 C4 C3 -165.26(12) . . . . ?
S1 Co1 C4 C3 99.04(15) . . . . ?
Co2 Co1 C4 C3 69.7(2) . . . . ?
C3 Co1 C4 C9 -118.5(3) . . . . ?
C1 Co1 C4 C9 160.5(3) . . . . ?
C5 Co1 C4 C9 122.1(3) . . . . ?
C2 Co1 C4 C9 -156.0(3) . . . . ?
S2 Co1 C4 C9 76.2(3) . . . . ?
S1 Co1 C4 C9 -19.5(3) . . . . ?
Co2 Co1 C4 C9 -48.8(4) . . . . ?
C25 C26 C21 C22 0.7(4) . . . . ?
S2 C26 C21 C22 -177.65(19) . . . . ?
C25 C26 C21 S1 179.79(18) . . . . ?
S2 C26 C21 S1 1.5(2) . . . . ?
Co2 S1 C21 C22 143.0(2) . . . . ?
Co1 S1 C21 C22 -149.0(2) . . . . ?
Co2 S1 C21 C26 -36.11(18) . . . . ?
Co1 S1 C21 C26 31.90(18) . . . . ?
C21 C26 C25 C24 -1.1(4) . . . . ?
S2 C26 C25 C24 177.1(2) . . . . ?
C14 Co2 C12 C11 81.97(16) . . . . ?
C13 Co2 C12 C11 120.8(2) . . . . ?
C15 Co2 C12 C11 38.96(15) . . . . ?
S1 Co2 C12 C11 158.62(13) . . . . ?
S2 Co2 C12 C11 -62.65(17) . . . . ?
Co1 Co2 C12 C11 -129.94(14) . . . . ?
C14 Co2 C12 C13 -38.84(15) . . . . ?
C11 Co2 C12 C13 -120.8(2) . . . . ?
C15 Co2 C12 C13 -81.85(17) . . . . ?
S1 Co2 C12 C13 37.8(2) . . . . ?
S2 Co2 C12 C13 176.54(12) . . . . ?
Co1 Co2 C12 C13 109.25(14) . . . . ?
C14 Co2 C12 C17 -158.9(3) . . . . ?
C11 Co2 C12 C17 119.1(4) . . . . ?
C13 Co2 C12 C17 -120.1(4) . . . . ?
C15 Co2 C12 C17 158.1(3) . . . . ?
S1 Co2 C12 C17 -82.3(3) . . . . ?
S2 Co2 C12 C17 56.5(3) . . . . ?
Co1 Co2 C12 C17 -10.8(3) . . . . ?
C13 C14 C15 C11 -1.0(3) . . . . ?
C19 C14 C15 C11 -179.2(2) . . . . ?
Co2 C14 C15 C11 58.40(18) . . . . ?
C13 C14 C15 C20 179.5(3) . . . . ?
C19 C14 C15 C20 1.2(5) . . . . ?
Co2 C14 C15 C20 -121.2(3) . . . . ?
C13 C14 C15 Co2 -59.38(18) . . . . ?
C19 C14 C15 Co2 122.4(3) . . . . ?
C11 Co2 C15 C14 119.2(2) . . . . ?
C13 Co2 C15 C14 37.45(15) . . . . ?
C12 Co2 C15 C14 81.25(16) . . . . ?
S1 Co2 C15 C14 -59.77(17) . . . . ?
S2 Co2 C15 C14 -157.73(13) . . . . ?
Co1 Co2 C15 C14 -153.2(3) . . . . ?
C14 Co2 C15 C11 -119.2(2) . . . . ?
C13 Co2 C15 C11 -81.72(16) . . . . ?
C12 Co2 C15 C11 -37.92(15) . . . . ?
S1 Co2 C15 C11 -178.94(12) . . . . ?
S2 Co2 C15 C11 83.10(14) . . . . ?
Co1 Co2 C15 C11 87.6(4) . . . . ?
C14 Co2 C15 C20 121.3(3) . . . . ?
C11 Co2 C15 C20 -119.6(3) . . . . ?
C13 Co2 C15 C20 158.7(3) . . . . ?
C12 Co2 C15 C20 -157.5(3) . . . . ?
S1 Co2 C15 C20 61.5(3) . . . . ?
S2 Co2 C15 C20 -36.5(3) . . . . ?
Co1 Co2 C15 C20 -31.9(5) . . . . ?
C13 C12 C11 C15 -3.5(3) . . . . ?
C17 C12 C11 C15 171.7(2) . . . . ?
Co2 C12 C11 C15 -60.87(18) . . . . ?
C13 C12 C11 C16 179.8(2) . . . . ?
C17 C12 C11 C16 -5.0(4) . . . . ?
Co2 C12 C11 C16 122.5(3) . . . . ?
C13 C12 C11 Co2 57.35(18) . . . . ?
C17 C12 C11 Co2 -127.4(3) . . . . ?
C14 C15 C11 C12 2.8(3) . . . . ?
C20 C15 C11 C12 -177.7(2) . . . . ?
Co2 C15 C11 C12 61.64(18) . . . . ?
C14 C15 C11 C16 179.5(2) . . . . ?
C20 C15 C11 C16 -1.0(4) . . . . ?
Co2 C15 C11 C16 -121.7(3) . . . . ?
C14 C15 C11 Co2 -58.85(19) . . . . ?
C20 C15 C11 Co2 120.7(3) . . . . ?
C14 Co2 C11 C12 -80.95(16) . . . . ?
C13 Co2 C11 C12 -36.83(15) . . . . ?
C15 Co2 C11 C12 -117.9(2) . . . . ?
S1 Co2 C11 C12 -114.2(3) . . . . ?
S2 Co2 C11 C12 132.50(14) . . . . ?
Co1 Co2 C11 C12 79.78(17) . . . . ?
C14 Co2 C11 C15 36.94(15) . . . . ?
C13 Co2 C11 C15 81.06(16) . . . . ?
C12 Co2 C11 C15 117.9(2) . . . . ?
S1 Co2 C11 C15 3.7(4) . . . . ?
S2 Co2 C11 C15 -109.61(13) . . . . ?
Co1 Co2 C11 C15 -162.33(11) . . . . ?
C14 Co2 C11 C16 157.6(3) . . . . ?
C13 Co2 C11 C16 -158.3(3) . . . . ?
C15 Co2 C11 C16 120.7(3) . . . . ?
C12 Co2 C11 C16 -121.4(3) . . . . ?
S1 Co2 C11 C16 124.3(3) . . . . ?
S2 Co2 C11 C16 11.1(3) . . . . ?
Co1 Co2 C11 C16 -41.7(3) . . . . ?
C26 C21 C22 C23 0.5(4) . . . . ?
S1 C21 C22 C23 -178.5(2) . . . . ?
C15 C14 C13 C12 -1.2(3) . . . . ?
C19 C14 C13 C12 177.1(3) . . . . ?
Co2 C14 C13 C12 -61.19(18) . . . . ?
C15 C14 C13 C18 -178.8(3) . . . . ?
C19 C14 C13 C18 -0.5(4) . . . . ?
Co2 C14 C13 C18 121.2(3) . . . . ?
C15 C14 C13 Co2 60.02(19) . . . . ?
C19 C14 C13 Co2 -121.7(3) . . . . ?
C11 C12 C13 C14 2.9(3) . . . . ?
C17 C12 C13 C14 -172.3(3) . . . . ?
Co2 C12 C13 C14 60.19(17) . . . . ?
C11 C12 C13 C18 -179.4(3) . . . . ?
C17 C12 C13 C18 5.4(4) . . . . ?
Co2 C12 C13 C18 -122.2(3) . . . . ?
C11 C12 C13 Co2 -57.28(18) . . . . ?
C17 C12 C13 Co2 127.6(3) . . . . ?
C11 Co2 C13 C14 -80.95(17) . . . . ?
C15 Co2 C13 C14 -36.42(15) . . . . ?
C12 Co2 C13 C14 -117.5(2) . . . . ?
S1 Co2 C13 C14 84.99(15) . . . . ?
S2 Co2 C13 C14 -129.1(3) . . . . ?
Co1 Co2 C13 C14 146.22(13) . . . . ?
C14 Co2 C13 C12 117.5(2) . . . . ?
C11 Co2 C13 C12 36.51(16) . . . . ?
C15 Co2 C13 C12 81.04(17) . . . . ?
S1 Co2 C13 C12 -157.55(14) . . . . ?
S2 Co2 C13 C12 -11.6(4) . . . . ?
Co1 Co2 C13 C12 -96.32(15) . . . . ?
C14 Co2 C13 C18 -121.4(3) . . . . ?
C11 Co2 C13 C18 157.6(3) . . . . ?
C15 Co2 C13 C18 -157.9(3) . . . . ?
C12 Co2 C13 C18 121.1(3) . . . . ?
S1 Co2 C13 C18 -36.5(3) . . . . ?
S2 Co2 C13 C18 109.5(3) . . . . ?
Co1 Co2 C13 C18 24.8(3) . . . . ?
C5 C4 C3 C2 1.5(3) . . . . ?
C9 C4 C3 C2 -178.2(3) . . . . ?
Co1 C4 C3 C2 61.67(18) . . . . ?
C5 C4 C3 C8 -179.8(3) . . . . ?
C9 C4 C3 C8 0.4(4) . . . . ?
Co1 C4 C3 C8 -119.7(3) . . . . ?
C5 C4 C3 Co1 -60.12(19) . . . . ?
C9 C4 C3 Co1 120.1(3) . . . . ?
C1 Co1 C3 C2 -37.06(19) . . . . ?
C4 Co1 C3 C2 -118.1(2) . . . . ?
C5 Co1 C3 C2 -81.1(2) . . . . ?
S2 Co1 C3 C2 -11.9(6) . . . . ?
S1 Co1 C3 C2 150.45(16) . . . . ?
Co2 Co1 C3 C2 91.16(18) . . . . ?
C1 Co1 C3 C4 81.06(18) . . . . ?
C5 Co1 C3 C4 37.02(17) . . . . ?
C2 Co1 C3 C4 118.1(2) . . . . ?
S2 Co1 C3 C4 106.2(5) . . . . ?
S1 Co1 C3 C4 -91.43(15) . . . . ?
Co2 Co1 C3 C4 -150.71(13) . . . . ?
C1 Co1 C3 C8 -158.1(3) . . . . ?
C4 Co1 C3 C8 120.8(3) . . . . ?
C5 Co1 C3 C8 157.9(3) . . . . ?
C2 Co1 C3 C8 -121.0(3) . . . . ?
S2 Co1 C3 C8 -132.9(4) . . . . ?
S1 Co1 C3 C8 29.4(3) . . . . ?
Co2 Co1 C3 C8 -29.9(3) . . . . ?
C3 C4 C5 C1 0.2(3) . . . . ?
C9 C4 C5 C1 179.9(3) . . . . ?
Co1 C4 C5 C1 -59.11(19) . . . . ?
C3 C4 C5 C10 178.7(3) . . . . ?
C9 C4 C5 C10 -1.5(5) . . . . ?
Co1 C4 C5 C10 119.4(3) . . . . ?
C3 C4 C5 Co1 59.29(18) . . . . ?
C9 C4 C5 Co1 -121.0(3) . . . . ?
C3 Co1 C5 C4 -38.10(16) . . . . ?
C1 Co1 C5 C4 -118.4(2) . . . . ?
C2 Co1 C5 C4 -80.99(17) . . . . ?
S2 Co1 C5 C4 151.40(14) . . . . ?
S1 Co1 C5 C4 53.39(19) . . . . ?
Co2 Co1 C5 C4 165.7(2) . . . . ?
C3 Co1 C5 C1 80.27(17) . . . . ?
C4 Co1 C5 C1 118.4(2) . . . . ?
C2 Co1 C5 C1 37.38(16) . . . . ?
S2 Co1 C5 C1 -90.22(15) . . . . ?
S1 Co1 C5 C1 171.76(13) . . . . ?
Co2 Co1 C5 C1 -75.9(3) . . . . ?
C3 Co1 C5 C10 -158.1(4) . . . . ?
C1 Co1 C5 C10 121.6(4) . . . . ?
C4 Co1 C5 C10 -120.0(4) . . . . ?
C2 Co1 C5 C10 159.0(4) . . . . ?
S2 Co1 C5 C10 31.4(3) . . . . ?
S1 Co1 C5 C10 -66.6(4) . . . . ?
Co2 Co1 C5 C10 45.7(5) . . . . ?
C26 C25 C24 C23 0.2(4) . . . . ?
C4 C3 C2 C1 -2.7(3) . . . . ?
C8 C3 C2 C1 178.7(3) . . . . ?
Co1 C3 C2 C1 57.64(19) . . . . ?
C4 C3 C2 C7 172.3(3) . . . . ?
C8 C3 C2 C7 -6.4(5) . . . . ?
Co1 C3 C2 C7 -127.4(3) . . . . ?
C4 C3 C2 Co1 -60.31(18) . . . . ?
C8 C3 C2 Co1 121.0(3) . . . . ?
C1 Co1 C2 C3 120.1(2) . . . . ?
C4 Co1 C2 C3 38.88(16) . . . . ?
C5 Co1 C2 C3 82.17(18) . . . . ?
S2 Co1 C2 C3 177.37(12) . . . . ?
S1 Co1 C2 C3 -44.8(2) . . . . ?
Co2 Co1 C2 C3 -114.06(15) . . . . ?
C3 Co1 C2 C1 -120.1(2) . . . . ?
C4 Co1 C2 C1 -81.23(19) . . . . ?
C5 Co1 C2 C1 -37.93(18) . . . . ?
S2 Co1 C2 C1 57.3(2) . . . . ?
S1 Co1 C2 C1 -164.86(14) . . . . ?
Co2 Co1 C2 C1 125.84(16) . . . . ?
C3 Co1 C2 C7 119.6(5) . . . . ?
C1 Co1 C2 C7 -120.3(4) . . . . ?
C4 Co1 C2 C7 158.5(4) . . . . ?
C5 Co1 C2 C7 -158.3(4) . . . . ?
S2 Co1 C2 C7 -63.1(4) . . . . ?
S1 Co1 C2 C7 74.8(4) . . . . ?
Co2 Co1 C2 C7 5.5(4) . . . . ?
C25 C24 C23 C22 1.0(4) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C3 C2 C1 C5 2.8(3) . . . . ?
C7 C2 C1 C5 -172.1(3) . . . . ?
Co1 C2 C1 C5 60.6(2) . . . . ?
C3 C2 C1 C6 179.3(3) . . . . ?
C7 C2 C1 C6 4.4(5) . . . . ?
Co1 C2 C1 C6 -123.0(3) . . . . ?
C3 C2 C1 Co1 -57.74(19) . . . . ?
C7 C2 C1 Co1 127.3(3) . . . . ?
C4 C5 C1 C2 -1.8(3) . . . . ?
C10 C5 C1 C2 179.6(3) . . . . ?
Co1 C5 C1 C2 -61.2(2) . . . . ?
C4 C5 C1 C6 -178.4(3) . . . . ?
C10 C5 C1 C6 3.1(5) . . . . ?
Co1 C5 C1 C6 122.3(3) . . . . ?
C4 C5 C1 Co1 59.36(19) . . . . ?
C10 C5 C1 Co1 -119.2(3) . . . . ?
C3 Co1 C1 C2 36.70(16) . . . . ?
C4 Co1 C1 C2 81.40(17) . . . . ?
C5 Co1 C1 C2 119.1(2) . . . . ?
S2 Co1 C1 C2 -139.08(15) . . . . ?
S1 Co1 C1 C2 81.7(6) . . . . ?
Co2 Co1 C1 C2 -82.07(17) . . . . ?
C3 Co1 C1 C5 -82.37(17) . . . . ?
C4 Co1 C1 C5 -37.68(16) . . . . ?
C2 Co1 C1 C5 -119.1(2) . . . . ?
S2 Co1 C1 C5 101.84(15) . . . . ?
S1 Co1 C1 C5 -37.4(6) . . . . ?
Co2 Co1 C1 C5 158.86(13) . . . . ?
C3 Co1 C1 C6 158.0(4) . . . . ?
C4 Co1 C1 C6 -157.3(4) . . . . ?
C5 Co1 C1 C6 -119.6(5) . . . . ?
C2 Co1 C1 C6 121.3(5) . . . . ?
S2 Co1 C1 C6 -17.8(4) . . . . ?
S1 Co1 C1 C6 -157.0(4) . . . . ?
Co2 Co1 C1 C6 39.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.077
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_audit_block_doi                 10.5517/cc14cn16
_database_code_depnum_ccdc_archive 'CCDC 1053877'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 Cl2 Co2 F6 I P S2'
_chemical_formula_weight         885.31

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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P21/c   '

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

_cell_length_a                   8.6584(9)
_cell_length_b                   14.3968(15)
_cell_length_c                   27.102(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.701(2)
_cell_angle_gamma                90.00
_cell_volume                     3371.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            BLACK
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5110
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29822
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5819
_reflns_number_gt                5036
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0200P)²+76.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5819
_refine_ls_number_parameters     435
_refine_ls_number_restraints     467
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.004
_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
I1 I 0.87936(8) 0.63589(5) 0.44277(3) 0.0495(2) Uani 1 1 d . . .
Co1 Co 0.68315(13) 0.54115(8) 0.38707(4) 0.0254(3) Uani 1 1 d . . .
Co2 Co 0.68765(13) 0.74668(8) 0.39608(4) 0.0265(3) Uani 1 1 d . . .
S1 S 0.6929(2) 0.65339(16) 0.32790(8) 0.0304(5) Uani 1 1 d . . .
S2 S 0.4989(3) 0.64181(16) 0.41053(8) 0.0319(5) Uani 1 1 d . . .
C1 C 0.5802(12) 0.4312(7) 0.3500(4) 0.042(2) Uani 1 1 d . . .
C2 C 0.5604(11) 0.4206(6) 0.4012(4) 0.036(2) Uani 1 1 d . . .
C3 C 0.7099(11) 0.4175(6) 0.4264(3) 0.034(2) Uani 1 1 d . . .
C4 C 0.8211(10) 0.4231(7) 0.3906(4) 0.036(2) Uani 1 1 d . . .
C5 C 0.7441(13) 0.4303(7) 0.3433(4) 0.044(2) Uani 1 1 d . . .
C6 C 0.4556(16) 0.4303(8) 0.3090(5) 0.075(4) Uani 1 1 d . . .
H6A H 0.4247 0.3667 0.3018 0.112 Uiso 1 1 calc R . .
H6B H 0.4944 0.4583 0.2797 0.112 Uiso 1 1 calc R . .
H6C H 0.3671 0.4653 0.3190 0.112 Uiso 1 1 calc R . .
C7 C 0.4104(13) 0.4112(8) 0.4248(6) 0.070(4) Uani 1 1 d . . .
H7A H 0.3768 0.3469 0.4231 0.106 Uiso 1 1 calc R . .
H7B H 0.3331 0.4501 0.4075 0.106 Uiso 1 1 calc R . .
H7C H 0.4235 0.4304 0.4591 0.106 Uiso 1 1 calc R . .
C8 C 0.7434(15) 0.4031(8) 0.4807(4) 0.057(3) Uani 1 1 d . . .
H8A H 0.7828 0.3407 0.4866 0.085 Uiso 1 1 calc R . .
H8B H 0.6491 0.4113 0.4976 0.085 Uiso 1 1 calc R . .
H8C H 0.8201 0.4479 0.4931 0.085 Uiso 1 1 calc R . .
C9 C 0.9909(12) 0.4136(8) 0.4004(5) 0.060(3) Uani 1 1 d . . .
H9A H 1.0200 0.3489 0.3977 0.089 Uiso 1 1 calc R . .
H9B H 1.0203 0.4360 0.4334 0.089 Uiso 1 1 calc R . .
H9C H 1.0435 0.4500 0.3764 0.089 Uiso 1 1 calc R . .
C10 C 0.8153(18) 0.4336(9) 0.2948(4) 0.075(4) Uani 1 1 d . . .
H10A H 0.8191 0.3714 0.2812 0.113 Uiso 1 1 calc R . .
H10B H 0.9194 0.4583 0.2994 0.113 Uiso 1 1 calc R . .
H10C H 0.7537 0.4732 0.2723 0.113 Uiso 1 1 calc R . .
C11 C 0.5922(12) 0.8671(6) 0.3676(4) 0.041(2) Uani 1 1 d . . .
C12 C 0.5702(11) 0.8617(7) 0.4191(4) 0.039(2) Uani 1 1 d . . .
C13 C 0.7142(11) 0.8586(7) 0.4452(3) 0.036(2) Uani 1 1 d . . .
C14 C 0.8297(11) 0.8635(6) 0.4094(4) 0.040(2) Uani 1 1 d . . .
C15 C 0.7530(13) 0.8684(7) 0.3625(4) 0.047(3) Uani 1 1 d . . .
C16 C 0.4686(15) 0.8806(8) 0.3267(5) 0.064(4) Uani 1 1 d . . .
H16A H 0.4558 0.9465 0.3199 0.096 Uiso 1 1 calc R . .
H16B H 0.3717 0.8551 0.3366 0.096 Uiso 1 1 calc R . .
H16C H 0.4984 0.8492 0.2971 0.096 Uiso 1 1 calc R . .
C17 C 0.4132(13) 0.8653(9) 0.4405(5) 0.070(4) Uani 1 1 d . . .
H17A H 0.3792 0.9294 0.4422 0.105 Uiso 1 1 calc R . .
H17B H 0.4204 0.8387 0.4735 0.105 Uiso 1 1 calc R . .
H17C H 0.3392 0.8301 0.4196 0.105 Uiso 1 1 calc R . .
C18 C 0.7436(17) 0.8574(9) 0.5005(4) 0.070(4) Uani 1 1 d . . .
H18A H 0.7362 0.9201 0.5132 0.104 Uiso 1 1 calc R . .
H18B H 0.8464 0.8331 0.5089 0.104 Uiso 1 1 calc R . .
H18C H 0.6673 0.8183 0.5149 0.104 Uiso 1 1 calc R . .
C19 C 1.0013(13) 0.8695(9) 0.4216(6) 0.072(4) Uani 1 1 d . . .
H19A H 1.0326 0.9342 0.4229 0.107 Uiso 1 1 calc R . .
H19B H 1.0554 0.8377 0.3963 0.107 Uiso 1 1 calc R . .
H19C H 1.0265 0.8405 0.4534 0.107 Uiso 1 1 calc R . .
C20 C 0.8315(18) 0.8786(8) 0.3144(5) 0.074(4) Uani 1 1 d . . .
H20A H 0.8251 0.9427 0.3035 0.111 Uiso 1 1 calc R . .
H20B H 0.7804 0.8390 0.2894 0.111 Uiso 1 1 calc R . .
H20C H 0.9393 0.8606 0.3194 0.111 Uiso 1 1 calc R . .
C21 C 0.4886(11) 0.6558(6) 0.3113(3) 0.036(2) Uani 1 1 d . . .
C22 C 0.4242(14) 0.6608(7) 0.2642(4) 0.052(3) Uani 1 1 d . . .
H22A H 0.4868 0.6644 0.2372 0.062 Uiso 1 1 calc R . .
C23 C 0.2614(16) 0.6603(9) 0.2568(5) 0.071(4) Uani 1 1 d . . .
H23A H 0.2150 0.6617 0.2245 0.085 Uiso 1 1 calc R . .
C24 C 0.1726(14) 0.6580(9) 0.2954(6) 0.070(4) Uani 1 1 d . . .
H24A H 0.0645 0.6610 0.2898 0.084 Uiso 1 1 calc R . .
C25 C 0.2365(11) 0.6511(8) 0.3436(5) 0.053(3) Uani 1 1 d . . .
H25A H 0.1729 0.6468 0.3703 0.064 Uiso 1 1 calc R . .
C26 C 0.3957(10) 0.6509(7) 0.3513(4) 0.035(2) Uani 1 1 d . . .
P1 P 0.3137(5) 0.6421(2) 0.09873(14) 0.0667(10) Uani 1 1 d . . .
F1 F 0.185(2) 0.5812(11) 0.1198(7) 0.117(7) Uani 0.541(13) 1 d PDU A 1
F2 F 0.4310(19) 0.7086(11) 0.0762(8) 0.104(7) Uani 0.541(13) 1 d PDU A 1
F3 F 0.435(2) 0.5958(14) 0.1309(9) 0.148(8) Uani 0.541(13) 1 d PDU A 1
F4 F 0.177(2) 0.6905(14) 0.0643(9) 0.135(7) Uani 0.541(13) 1 d PDU A 1
F5 F 0.276(3) 0.7187(10) 0.1379(7) 0.122(7) Uani 0.541(13) 1 d PDU A 1
F6 F 0.325(3) 0.5724(10) 0.0569(6) 0.104(6) Uani 0.541(13) 1 d PDU A 1
F1' F 0.288(3) 0.5806(11) 0.1432(6) 0.113(7) Uani 0.459(13) 1 d PDU A 2
F2' F 0.368(3) 0.7100(13) 0.0574(7) 0.112(8) Uani 0.459(13) 1 d PDU A 2
F3' F 0.452(3) 0.5747(14) 0.0873(11) 0.117(7) Uani 0.459(13) 1 d PDU A 2
F4' F 0.185(2) 0.7068(13) 0.1112(11) 0.109(7) Uani 0.459(13) 1 d PDU A 2
F5' F 0.438(3) 0.6998(15) 0.1368(8) 0.125(8) Uani 0.459(13) 1 d PDU A 2
F6' F 0.211(3) 0.5915(18) 0.0658(9) 0.129(8) Uani 0.459(13) 1 d PDU A 2
Cl1 Cl 0.8438(8) 0.5486(4) 0.1732(3) 0.160(3) Uani 1 1 d . . .
Cl2 Cl 0.8446(6) 0.7406(3) 0.19233(18) 0.1076(15) Uani 1 1 d . . .
C101 C 0.8249(15) 0.6554(9) 0.1490(5) 0.069(4) Uani 1 1 d . . .
H10D H 0.7228 0.6608 0.1314 0.083 Uiso 1 1 calc R . .
H10E H 0.9031 0.6642 0.1248 0.083 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Co2 2.5748(13) . ?
I1 Co1 2.5872(13) . ?
Co1 C1 2.049(9) . ?
Co1 C4 2.076(9) . ?
Co1 C5 2.078(10) . ?
Co1 C3 2.080(9) . ?
Co1 C2 2.084(9) . ?
Co1 S2 2.276(3) . ?
Co1 S1 2.282(2) . ?
Co1 Co2 2.9691(16) . ?
Co2 C11 2.049(10) . ?
Co2 C12 2.060(9) . ?
Co2 C15 2.071(10) . ?
Co2 C13 2.092(9) . ?
Co2 C14 2.101(9) . ?
Co2 S2 2.278(3) . ?
Co2 S1 2.287(2) . ?
S1 C21 1.797(9) . ?
S2 C26 1.792(9) . ?
C1 C2 1.419(14) . ?
C1 C5 1.443(14) . ?
C1 C6 1.497(13) . ?
C2 C3 1.424(13) . ?
C2 C7 1.490(14) . ?
C3 C4 1.414(13) . ?
C3 C8 1.495(13) . ?
C4 C5 1.409(14) . ?
C4 C9 1.484(13) . ?
C5 C10 1.487(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C15 1.408(15) . ?
C11 C12 1.422(14) . ?
C11 C16 1.503(14) . ?
C12 C13 1.393(13) . ?
C12 C17 1.514(14) . ?
C13 C14 1.440(13) . ?
C13 C18 1.504(14) . ?
C14 C15 1.398(14) . ?
C14 C19 1.503(14) . ?
C15 C20 1.515(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.361(13) . ?
C21 C26 1.392(13) . ?
C22 C23 1.410(17) . ?
C22 H22A 0.9400 . ?
C23 C24 1.340(19) . ?
C23 H23A 0.9400 . ?
C24 C25 1.388(17) . ?
C24 H24A 0.9400 . ?
C25 C26 1.381(13) . ?
C25 H25A 0.9400 . ?
P1 F6' 1.422(15) . ?
P1 F3 1.480(14) . ?
P1 F4' 1.507(15) . ?
P1 F6 1.522(13) . ?
P1 F1 1.553(12) . ?
P1 F1' 1.523(14) . ?
P1 F2' 1.583(14) . ?
P1 F2 1.549(13) . ?
P1 F5 1.580(13) . ?
P1 F3' 1.585(15) . ?
P1 F4 1.619(14) . ?
P1 F5' 1.665(15) . ?
Cl1 C101 1.676(14) . ?
Cl2 C101 1.700(14) . ?
C101 H10D 0.9800 . ?
C101 H10E 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
Co2 I1 Co1 70.22(4) . . ?
C1 Co1 C4 67.7(4) . . ?
C1 Co1 C5 40.9(4) . . ?
C4 Co1 C5 39.7(4) . . ?
C1 Co1 C3 67.7(4) . . ?
C4 Co1 C3 39.8(4) . . ?
C5 Co1 C3 67.1(4) . . ?
C1 Co1 C2 40.2(4) . . ?
C4 Co1 C2 66.9(4) . . ?
C5 Co1 C2 67.5(4) . . ?
C3 Co1 C2 40.0(4) . . ?
C1 Co1 S2 109.8(3) . . ?
C4 Co1 S2 156.9(3) . . ?
C5 Co1 S2 149.0(3) . . ?
C3 Co1 S2 117.3(3) . . ?
C2 Co1 S2 96.0(3) . . ?
C1 Co1 S1 103.7(3) . . ?
C4 Co1 S1 124.4(3) . . ?
C5 Co1 S1 96.9(3) . . ?
C3 Co1 S1 163.4(3) . . ?
C2 Co1 S1 139.6(3) . . ?
S2 Co1 S1 78.69(9) . . ?
C1 Co1 I1 160.4(3) . . ?
C4 Co1 I1 92.9(3) . . ?
C5 Co1 I1 123.8(3) . . ?
C3 Co1 I1 96.0(3) . . ?
C2 Co1 I1 130.9(3) . . ?
S2 Co1 I1 86.98(7) . . ?
S1 Co1 I1 89.09(7) . . ?
C1 Co1 Co2 144.4(3) . . ?
C4 Co1 Co2 143.9(3) . . ?
C5 Co1 Co2 144.1(3) . . ?
C3 Co1 Co2 144.1(3) . . ?
C2 Co1 Co2 145.0(3) . . ?
S2 Co1 Co2 49.33(6) . . ?
S1 Co1 Co2 49.55(6) . . ?
I1 Co1 Co2 54.69(3) . . ?
C11 Co2 C12 40.5(4) . . ?
C11 Co2 C15 40.0(4) . . ?
C12 Co2 C15 66.9(4) . . ?
C11 Co2 C13 67.3(4) . . ?
C12 Co2 C13 39.2(4) . . ?
C15 Co2 C13 66.8(4) . . ?
C11 Co2 C14 66.7(4) . . ?
C12 Co2 C14 66.4(4) . . ?
C15 Co2 C14 39.1(4) . . ?
C13 Co2 C14 40.2(4) . . ?
C11 Co2 S2 110.4(3) . . ?
C12 Co2 S2 96.1(3) . . ?
C15 Co2 S2 148.9(3) . . ?
C13 Co2 S2 116.9(3) . . ?
C14 Co2 S2 156.9(3) . . ?
C11 Co2 S1 102.8(3) . . ?
C12 Co2 S1 138.8(3) . . ?
C15 Co2 S1 97.0(3) . . ?
C13 Co2 S1 163.5(3) . . ?
C14 Co2 S1 124.5(3) . . ?
S2 Co2 S1 78.55(9) . . ?
C11 Co2 I1 160.1(3) . . ?
C12 Co2 I1 131.6(3) . . ?
C15 Co2 I1 123.7(3) . . ?
C13 Co2 I1 97.1(3) . . ?
C14 Co2 I1 93.4(3) . . ?
S2 Co2 I1 87.24(7) . . ?
S1 Co2 I1 89.28(7) . . ?
C11 Co2 Co1 144.0(3) . . ?
C12 Co2 Co1 145.2(3) . . ?
C15 Co2 Co1 144.1(3) . . ?
C13 Co2 Co1 145.1(3) . . ?
C14 Co2 Co1 144.7(3) . . ?
S2 Co2 Co1 49.29(7) . . ?
S1 Co2 Co1 49.40(6) . . ?
I1 Co2 Co1 55.08(3) . . ?
C21 S1 Co1 96.3(3) . . ?
C21 S1 Co2 96.9(3) . . ?
Co1 S1 Co2 81.05(8) . . ?
C26 S2 Co1 96.6(3) . . ?
C26 S2 Co2 96.9(3) . . ?
Co1 S2 Co2 81.39(8) . . ?
C2 C1 C5 107.7(8) . . ?
C2 C1 C6 126.8(11) . . ?
C5 C1 C6 125.0(11) . . ?
C2 C1 Co1 71.3(5) . . ?
C5 C1 Co1 70.6(5) . . ?
C6 C1 Co1 129.8(7) . . ?
C3 C2 C1 108.0(8) . . ?
C3 C2 C7 125.6(10) . . ?
C1 C2 C7 126.4(10) . . ?
C3 C2 Co1 69.9(5) . . ?
C1 C2 Co1 68.6(5) . . ?
C7 C2 Co1 128.6(7) . . ?
C4 C3 C2 107.9(8) . . ?
C4 C3 C8 125.9(9) . . ?
C2 C3 C8 126.0(9) . . ?
C4 C3 Co1 70.0(5) . . ?
C2 C3 Co1 70.1(5) . . ?
C8 C3 Co1 129.1(7) . . ?
C5 C4 C3 109.0(8) . . ?
C5 C4 C9 125.1(10) . . ?
C3 C4 C9 125.6(10) . . ?
C5 C4 Co1 70.2(6) . . ?
C3 C4 Co1 70.3(5) . . ?
C9 C4 Co1 130.1(7) . . ?
C4 C5 C1 107.3(8) . . ?
C4 C5 C10 127.4(11) . . ?
C1 C5 C10 125.3(11) . . ?
C4 C5 Co1 70.1(5) . . ?
C1 C5 Co1 68.5(5) . . ?
C10 C5 Co1 127.9(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.1(9) . . ?
C15 C11 C16 125.9(10) . . ?
C12 C11 C16 126.6(10) . . ?
C15 C11 Co2 70.8(6) . . ?
C12 C11 Co2 70.1(6) . . ?
C16 C11 Co2 129.7(7) . . ?
C13 C12 C11 109.1(8) . . ?
C13 C12 C17 127.1(10) . . ?
C11 C12 C17 123.7(10) . . ?
C13 C12 Co2 71.7(5) . . ?
C11 C12 Co2 69.4(5) . . ?
C17 C12 Co2 128.1(8) . . ?
C12 C13 C14 107.1(8) . . ?
C12 C13 C18 126.5(10) . . ?
C14 C13 C18 126.3(10) . . ?
C12 C13 Co2 69.1(5) . . ?
C14 C13 Co2 70.3(5) . . ?
C18 C13 Co2 129.0(8) . . ?
C15 C14 C13 107.8(9) . . ?
C15 C14 C19 127.0(10) . . ?
C13 C14 C19 125.1(10) . . ?
C15 C14 Co2 69.3(6) . . ?
C13 C14 Co2 69.6(5) . . ?
C19 C14 Co2 130.0(8) . . ?
C14 C15 C11 108.9(9) . . ?
C14 C15 C20 125.0(11) . . ?
C11 C15 C20 126.0(11) . . ?
C14 C15 Co2 71.6(6) . . ?
C11 C15 Co2 69.2(6) . . ?
C20 C15 Co2 127.7(7) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.7(9) . . ?
C22 C21 S1 124.9(9) . . ?
C26 C21 S1 114.4(6) . . ?
C21 C22 C23 118.6(12) . . ?
C21 C22 H22A 120.7 . . ?
C23 C22 H22A 120.7 . . ?
C24 C23 C22 120.5(11) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 121.5(11) . . ?
C23 C24 H24A 119.2 . . ?
C25 C24 H24A 119.2 . . ?
C26 C25 C24 118.4(11) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
C25 C26 C21 120.3(9) . . ?
C25 C26 S2 124.8(8) . . ?
C21 C26 S2 114.9(6) . . ?
F6' P1 F3 122.2(14) . . ?
F6' P1 F4' 90.8(17) . . ?
F3 P1 F4' 130.8(14) . . ?
F6' P1 F6 42.5(12) . . ?
F3 P1 F6 93.8(13) . . ?
F4' P1 F6 131.2(15) . . ?
F6' P1 F1 60.4(11) . . ?
F3 P1 F1 91.5(8) . . ?
F4' P1 F1 73.2(10) . . ?
F6 P1 F1 89.1(7) . . ?
F6' P1 F1' 94.7(8) . . ?
F3 P1 F1' 53.5(10) . . ?
F4' P1 F1' 92.0(8) . . ?
F6 P1 F1' 103.1(10) . . ?
F1 P1 F1' 40.3(9) . . ?
F6' P1 F2' 94.4(9) . . ?
F3 P1 F2' 117.6(12) . . ?
F4' P1 F2' 92.0(8) . . ?
F6 P1 F2' 80.9(11) . . ?
F1 P1 F2' 149.7(10) . . ?
F1' P1 F2' 170.0(11) . . ?
F6' P1 F2 118.1(12) . . ?
F3 P1 F2 93.0(8) . . ?
F4' P1 F2 102.6(11) . . ?
F6 P1 F2 92.2(8) . . ?
F1 P1 F2 175.2(9) . . ?
F1' P1 F2 143.4(11) . . ?
F2' P1 F2 26.6(10) . . ?
F6' P1 F5 129.1(17) . . ?
F3 P1 F5 95.1(14) . . ?
F4' P1 F5 39.6(12) . . ?
F6 P1 F5 170.7(15) . . ?
F1 P1 F5 87.8(8) . . ?
F1' P1 F5 80.0(10) . . ?
F2' P1 F5 97.4(11) . . ?
F2 P1 F5 90.2(7) . . ?
F6' P1 F3' 90.8(16) . . ?
F3 P1 F3' 47.5(12) . . ?
F4' P1 F3' 178.2(16) . . ?
F6 P1 F3' 50.6(12) . . ?
F1 P1 F3' 107.0(10) . . ?
F1' P1 F3' 87.1(8) . . ?
F2' P1 F3' 88.6(8) . . ?
F2 P1 F3' 77.3(11) . . ?
F5 P1 F3' 138.7(16) . . ?
F6' P1 F4 56.8(13) . . ?
F3 P1 F4 178.0(11) . . ?
F4' P1 F4 48.5(12) . . ?
F6 P1 F4 86.3(13) . . ?
F1 P1 F4 86.6(7) . . ?
F1' P1 F4 124.6(10) . . ?
F2' P1 F4 64.4(10) . . ?
F2 P1 F4 89.0(8) . . ?
F5 P1 F4 84.8(13) . . ?
F3' P1 F4 133.2(15) . . ?
F6' P1 F5' 178.6(18) . . ?
F3 P1 F5' 56.9(12) . . ?
F4' P1 F5' 90.6(14) . . ?
F6 P1 F5' 136.1(15) . . ?
F1 P1 F5' 120.3(10) . . ?
F1' P1 F5' 85.5(8) . . ?
F2' P1 F5' 85.3(7) . . ?
F2 P1 F5' 61.3(10) . . ?
F5 P1 F5' 52.4(12) . . ?
F3' P1 F5' 87.8(16) . . ?
F4 P1 F5' 124.2(12) . . ?
Cl1 C101 Cl2 112.8(8) . . ?
Cl1 C101 H10D 109.0 . . ?
Cl2 C101 H10D 109.0 . . ?
Cl1 C101 H10E 109.0 . . ?
Cl2 C101 H10E 109.0 . . ?
H10D C101 H10E 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.132
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_audit_block_doi                 10.5517/cc14cn27
_database_code_depnum_ccdc_archive 'CCDC 1053878'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 B Co2 F4 S2'
_chemical_formula_weight         616.33

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   9.7866(10)
_cell_length_b                   12.0453(12)
_cell_length_c                   23.210(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.489(2)
_cell_angle_gamma                90.00
_cell_volume                     2723.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_T_max  0.6932
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31966
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4777
_reflns_number_gt                4268
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0468P)²+3.7251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'RIDING MODE'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4777
_refine_ls_number_parameters     320
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.32627(3) 0.24274(3) 0.397086(15) 0.02829(12) Uani 1 1 d U . .
Co2 Co 0.45161(3) 0.11993(3) 0.339109(15) 0.02835(12) Uani 1 1 d . . .
S1 S 0.50249(7) 0.13825(6) 0.43508(3) 0.03261(16) Uani 1 1 d . . .
S2 S 0.48469(7) 0.30448(6) 0.34070(3) 0.03333(17) Uani 1 1 d U . .
C21 C 0.6388(3) 0.2366(2) 0.43686(12) 0.0331(6) Uani 1 1 d . . .
C13 C 0.3560(3) 0.0033(2) 0.28337(12) 0.0375(6) Uani 1 1 d . . .
C26 C 0.6300(3) 0.3150(2) 0.39283(12) 0.0324(6) Uani 1 1 d . . .
C14 C 0.4329(3) 0.0806(3) 0.25296(12) 0.0393(7) Uani 1 1 d . . .
C15 C 0.5738(3) 0.0737(2) 0.27653(12) 0.0385(7) Uani 1 1 d . . .
C2 C 0.2592(3) 0.3091(3) 0.47087(12) 0.0387(7) Uani 1 1 d . . .
C22 C 0.7477(3) 0.2385(3) 0.47976(14) 0.0449(7) Uani 1 1 d . . .
H22A H 0.7537 0.1860 0.5093 0.054 Uiso 1 1 calc R . .
C4 C 0.1145(3) 0.2450(3) 0.39366(14) 0.0415(7) Uani 1 1 d . . .
C11 C 0.5827(3) -0.0059(2) 0.32184(13) 0.0406(7) Uani 1 1 d . . .
C25 C 0.7301(3) 0.3961(3) 0.39143(15) 0.0456(8) Uani 1 1 d . . .
H25A H 0.7244 0.4489 0.3621 0.055 Uiso 1 1 calc R . .
C1 C 0.2550(3) 0.3901(2) 0.42630(13) 0.0380(6) Uani 1 1 d . . .
C3 C 0.1744(3) 0.2173(3) 0.45026(13) 0.0404(7) Uani 1 1 d . . .
C12 C 0.4465(3) -0.0477(2) 0.32744(13) 0.0372(6) Uani 1 1 d . . .
C24 C 0.8393(3) 0.3974(3) 0.43449(18) 0.0569(10) Uani 1 1 d . . .
H24A H 0.9071 0.4513 0.4338 0.068 Uiso 1 1 calc R . .
C5 C 0.1658(3) 0.3493(3) 0.37782(13) 0.0386(6) Uani 1 1 d . . .
C6 C 0.3282(4) 0.4984(3) 0.42907(17) 0.0574(9) Uani 1 1 d . . .
H6A H 0.2711 0.5540 0.4442 0.086 Uiso 1 1 calc R . .
H6B H 0.3485 0.5194 0.3909 0.086 Uiso 1 1 calc R . .
H6C H 0.4121 0.4917 0.4538 0.086 Uiso 1 1 calc R . .
C18 C 0.2068(3) -0.0231(3) 0.27084(16) 0.0542(9) Uani 1 1 d . . .
H18A H 0.1957 -0.0819 0.2428 0.081 Uiso 1 1 calc R . .
H18B H 0.1588 0.0417 0.2558 0.081 Uiso 1 1 calc R . .
H18C H 0.1702 -0.0461 0.3059 0.081 Uiso 1 1 calc R . .
C20 C 0.6891(4) 0.1386(3) 0.25552(17) 0.0606(10) Uani 1 1 d . . .
H20A H 0.7298 0.0968 0.2264 0.091 Uiso 1 1 calc R . .
H20B H 0.7570 0.1530 0.2873 0.091 Uiso 1 1 calc R . .
H20C H 0.6547 0.2076 0.2394 0.091 Uiso 1 1 calc R . .
C7 C 0.3346(4) 0.3180(3) 0.52929(14) 0.0588(9) Uani 1 1 d . . .
H7A H 0.2765 0.3519 0.5553 0.088 Uiso 1 1 calc R . .
H7B H 0.4153 0.3626 0.5272 0.088 Uiso 1 1 calc R . .
H7C H 0.3608 0.2452 0.5431 0.088 Uiso 1 1 calc R . .
C17 C 0.4079(4) -0.1297(3) 0.37138(16) 0.0551(9) Uani 1 1 d . . .
H17A H 0.4136 -0.2035 0.3562 0.083 Uiso 1 1 calc R . .
H17B H 0.3157 -0.1154 0.3803 0.083 Uiso 1 1 calc R . .
H17C H 0.4695 -0.1228 0.4059 0.083 Uiso 1 1 calc R . .
F4 F 0.0352(5) 0.2457(4) 0.69592(15) 0.1631(19) Uani 1 1 d . . .
C23 C 0.8479(3) 0.3198(3) 0.47794(16) 0.0536(9) Uani 1 1 d . . .
H23A H 0.9214 0.3218 0.5065 0.064 Uiso 1 1 calc R . .
F3 F -0.1413(3) 0.3013(3) 0.63819(19) 0.1242(12) Uani 1 1 d . . .
C10 C 0.1300(4) 0.4100(3) 0.32247(16) 0.0653(10) Uani 1 1 d . . .
H10A H 0.0498 0.4546 0.3257 0.098 Uiso 1 1 calc R . .
H10B H 0.1119 0.3576 0.2915 0.098 Uiso 1 1 calc R . .
H10C H 0.2053 0.4569 0.3145 0.098 Uiso 1 1 calc R . .
C8 C 0.1481(4) 0.1144(3) 0.48354(18) 0.0667(11) Uani 1 1 d . . .
H8A H 0.0696 0.1256 0.5047 0.100 Uiso 1 1 calc R . .
H8B H 0.2269 0.0981 0.5101 0.100 Uiso 1 1 calc R . .
H8C H 0.1309 0.0535 0.4572 0.100 Uiso 1 1 calc R . .
C16 C 0.7110(4) -0.0412(3) 0.35693(19) 0.0636(10) Uani 1 1 d . . .
H16A H 0.7520 -0.1018 0.3380 0.095 Uiso 1 1 calc R . .
H16B H 0.6894 -0.0645 0.3946 0.095 Uiso 1 1 calc R . .
H16C H 0.7741 0.0199 0.3609 0.095 Uiso 1 1 calc R . .
C19 C 0.3796(4) 0.1548(3) 0.20445(15) 0.0634(10) Uani 1 1 d . . .
H19A H 0.3819 0.1162 0.1684 0.095 Uiso 1 1 calc R . .
H19B H 0.4359 0.2200 0.2043 0.095 Uiso 1 1 calc R . .
H19C H 0.2869 0.1758 0.2094 0.095 Uiso 1 1 calc R . .
F2 F -0.0263(4) 0.1617(3) 0.61349(19) 0.1449(14) Uani 1 1 d . . .
C9 C 0.0109(3) 0.1763(3) 0.35749(18) 0.0631(10) Uani 1 1 d . . .
H9A H -0.0798 0.1967 0.3660 0.095 Uiso 1 1 calc R . .
H9B H 0.0262 0.0991 0.3662 0.095 Uiso 1 1 calc R . .
H9C H 0.0202 0.1892 0.3172 0.095 Uiso 1 1 calc R . .
F1 F 0.0672(4) 0.3283(4) 0.61453(16) 0.1620(19) Uani 1 1 d . . .
B1 B -0.0127(4) 0.2631(4) 0.64206(19) 0.0583(11) Uani 1 1 d . . .
H101 H 0.298(3) 0.146(3) 0.3500(14) 0.047(9) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C5 2.044(3) . ?
Co1 C3 2.044(3) . ?
Co1 C1 2.047(3) . ?
Co1 C2 2.053(3) . ?
Co1 C4 2.066(3) . ?
Co1 S1 2.2462(8) . ?
Co1 S2 2.2489(8) . ?
Co1 Co2 2.4124(5) . ?
Co2 C12 2.038(3) . ?
Co2 C15 2.045(3) . ?
Co2 C14 2.046(3) . ?
Co2 C11 2.050(3) . ?
Co2 C13 2.072(3) . ?
Co2 S2 2.2462(8) . ?
Co2 S1 2.2464(8) . ?
S1 C21 1.782(3) . ?
S2 C26 1.781(3) . ?
C21 C22 1.388(4) . ?
C21 C26 1.388(4) . ?
C13 C14 1.426(4) . ?
C13 C12 1.427(4) . ?
C13 C18 1.495(4) . ?
C26 C25 1.386(4) . ?
C14 C15 1.437(4) . ?
C14 C19 1.491(5) . ?
C15 C11 1.419(4) . ?
C15 C20 1.492(4) . ?
C2 C1 1.420(4) . ?
C2 C3 1.437(4) . ?
C2 C7 1.484(4) . ?
C22 C23 1.390(5) . ?
C4 C5 1.415(4) . ?
C4 C3 1.425(5) . ?
C4 C9 1.501(4) . ?
C11 C12 1.442(4) . ?
C11 C16 1.491(4) . ?
C25 C24 1.392(5) . ?
C1 C5 1.442(4) . ?
C1 C6 1.487(4) . ?
C3 C8 1.496(5) . ?
C12 C17 1.494(4) . ?
C24 C23 1.371(6) . ?
C5 C10 1.491(5) . ?
F4 B1 1.310(5) . ?
F3 B1 1.335(5) . ?
F2 B1 1.390(6) . ?
F1 B1 1.316(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Co1 C3 68.80(12) . . ?
C5 Co1 C1 41.29(12) . . ?
C3 Co1 C1 68.85(12) . . ?
C5 Co1 C2 68.78(12) . . ?
C3 Co1 C2 41.05(12) . . ?
C1 Co1 C2 40.53(12) . . ?
C5 Co1 C4 40.27(12) . . ?
C3 Co1 C4 40.58(13) . . ?
C1 Co1 C4 68.22(12) . . ?
C2 Co1 C4 68.15(12) . . ?
C5 Co1 S1 169.29(9) . . ?
C3 Co1 S1 104.75(9) . . ?
C1 Co1 S1 129.00(9) . . ?
C2 Co1 S1 100.67(9) . . ?
C4 Co1 S1 138.75(10) . . ?
C5 Co1 S2 102.88(9) . . ?
C3 Co1 S2 169.30(9) . . ?
C1 Co1 S2 100.48(9) . . ?
C2 Co1 S2 130.52(9) . . ?
C4 Co1 S2 135.89(10) . . ?
S1 Co1 S2 82.39(3) . . ?
C5 Co1 Co2 133.16(9) . . ?
C3 Co1 Co2 133.08(9) . . ?
C1 Co1 Co2 157.57(9) . . ?
C2 Co1 Co2 157.50(9) . . ?
C4 Co1 Co2 123.24(9) . . ?
S1 Co1 Co2 57.53(2) . . ?
S2 Co1 Co2 57.49(2) . . ?
C12 Co2 C15 69.15(11) . . ?
C12 Co2 C14 69.03(12) . . ?
C15 Co2 C14 41.12(12) . . ?
C12 Co2 C11 41.32(12) . . ?
C15 Co2 C11 40.56(12) . . ?
C14 Co2 C11 68.73(13) . . ?
C12 Co2 C13 40.62(12) . . ?
C15 Co2 C13 68.37(11) . . ?
C14 Co2 C13 40.52(12) . . ?
C11 Co2 C13 68.29(12) . . ?
C12 Co2 S2 169.97(8) . . ?
C15 Co2 S2 100.85(9) . . ?
C14 Co2 S2 104.14(9) . . ?
C11 Co2 S2 130.01(9) . . ?
C13 Co2 S2 137.50(9) . . ?
C12 Co2 S1 103.26(9) . . ?
C15 Co2 S1 129.93(9) . . ?
C14 Co2 S1 169.27(9) . . ?
C11 Co2 S1 100.54(9) . . ?
C13 Co2 S1 136.88(9) . . ?
S2 Co2 S1 82.45(3) . . ?
C12 Co2 Co1 132.43(8) . . ?
C15 Co2 Co1 157.87(9) . . ?
C14 Co2 Co1 133.17(9) . . ?
C11 Co2 Co1 157.46(9) . . ?
C13 Co2 Co1 122.75(8) . . ?
S2 Co2 Co1 57.60(2) . . ?
S1 Co2 Co1 57.52(2) . . ?
C21 S1 Co1 100.44(9) . . ?
C21 S1 Co2 100.53(9) . . ?
Co1 S1 Co2 64.95(2) . . ?
C26 S2 Co2 100.73(9) . . ?
C26 S2 Co1 100.27(9) . . ?
Co2 S2 Co1 64.91(2) . . ?
C22 C21 C26 120.5(3) . . ?
C22 C21 S1 123.3(2) . . ?
C26 C21 S1 116.2(2) . . ?
C14 C13 C12 108.4(3) . . ?
C14 C13 C18 126.4(3) . . ?
C12 C13 C18 125.2(3) . . ?
C14 C13 Co2 68.76(16) . . ?
C12 C13 Co2 68.41(15) . . ?
C18 C13 Co2 129.8(2) . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 S2 123.7(2) . . ?
C21 C26 S2 116.2(2) . . ?
C13 C14 C15 107.8(3) . . ?
C13 C14 C19 127.0(3) . . ?
C15 C14 C19 125.1(3) . . ?
C13 C14 Co2 70.72(16) . . ?
C15 C14 Co2 69.41(16) . . ?
C19 C14 Co2 126.3(2) . . ?
C11 C15 C14 108.1(3) . . ?
C11 C15 C20 126.9(3) . . ?
C14 C15 C20 125.0(3) . . ?
C11 C15 Co2 69.91(16) . . ?
C14 C15 Co2 69.46(16) . . ?
C20 C15 Co2 127.0(2) . . ?
C1 C2 C3 108.1(3) . . ?
C1 C2 C7 126.4(3) . . ?
C3 C2 C7 125.5(3) . . ?
C1 C2 Co1 69.49(16) . . ?
C3 C2 Co1 69.13(16) . . ?
C7 C2 Co1 128.3(2) . . ?
C21 C22 C23 119.0(3) . . ?
C5 C4 C3 108.8(3) . . ?
C5 C4 C9 125.6(3) . . ?
C3 C4 C9 125.6(3) . . ?
C5 C4 Co1 69.02(15) . . ?
C3 C4 Co1 68.88(16) . . ?
C9 C4 Co1 129.5(2) . . ?
C15 C11 C12 108.1(3) . . ?
C15 C11 C16 125.9(3) . . ?
C12 C11 C16 126.0(3) . . ?
C15 C11 Co2 69.53(16) . . ?
C12 C11 Co2 68.88(16) . . ?
C16 C11 Co2 127.9(2) . . ?
C26 C25 C24 119.2(3) . . ?
C2 C1 C5 107.9(3) . . ?
C2 C1 C6 126.2(3) . . ?
C5 C1 C6 125.9(3) . . ?
C2 C1 Co1 69.98(16) . . ?
C5 C1 Co1 69.25(16) . . ?
C6 C1 Co1 126.7(2) . . ?
C4 C3 C2 107.5(3) . . ?
C4 C3 C8 126.4(3) . . ?
C2 C3 C8 126.0(3) . . ?
C4 C3 Co1 70.55(16) . . ?
C2 C3 Co1 69.82(16) . . ?
C8 C3 Co1 127.4(2) . . ?
C13 C12 C11 107.5(3) . . ?
C13 C12 C17 126.4(3) . . ?
C11 C12 C17 126.1(3) . . ?
C13 C12 Co2 70.97(16) . . ?
C11 C12 Co2 69.80(16) . . ?
C17 C12 Co2 124.7(2) . . ?
C23 C24 C25 120.6(3) . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 C10 126.8(3) . . ?
C1 C5 C10 125.4(3) . . ?
C4 C5 Co1 70.71(16) . . ?
C1 C5 Co1 69.45(15) . . ?
C10 C5 Co1 127.5(2) . . ?
C24 C23 C22 120.6(3) . . ?
F4 B1 F1 112.6(4) . . ?
F4 B1 F3 111.6(4) . . ?
F1 B1 F3 111.2(4) . . ?
F4 B1 F2 108.9(4) . . ?
F1 B1 F2 109.1(4) . . ?
F3 B1 F2 103.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.069
