# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1551840'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H62 B Cl2 Co2 N S2'
_chemical_formula_weight         928.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9953(5)
_cell_length_b                   14.6819(6)
_cell_length_c                   23.9801(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.849(2)
_cell_angle_gamma                90
_cell_volume                     4881.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3882
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      20.89

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   0.6519
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.907
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_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            34973
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8598
_reflns_number_gt                4724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker 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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8598
_refine_ls_number_parameters     500
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.1726(5) -0.2480(4) 0.0954(3) 0.0557(15) Uani 1 1 d . . . . .
N1 N -0.3546(3) -0.1793(4) -0.11487(19) 0.0762(15) Uani 1 1 d . . . . .
Co1 Co -0.46836(5) -0.23778(5) -0.11288(3) 0.0516(2) Uani 1 1 d . U . . .
Co2 Co -0.30263(5) -0.26318(5) -0.06563(3) 0.0535(2) Uani 1 1 d . U . . .
S1 S -0.38818(12) -0.36848(11) -0.11660(8) 0.0789(5) Uani 1 1 d . U . . .
S2 S -0.30518(17) -0.08592(14) -0.13085(10) 0.1117(7) Uani 1 1 d . . . . .
C1 C -0.6062(3) -0.2895(3) -0.1322(2) 0.0762(19) Uani 1 1 d G . . . .
C2 C -0.5838(3) -0.2785(3) -0.07355(19) 0.0667(16) Uani 1 1 d G . . . .
C3 C -0.5650(3) -0.1857(3) -0.06253(16) 0.0647(15) Uani 1 1 d G . . . .
C4 C -0.5758(3) -0.1392(3) -0.11436(18) 0.0647(15) Uani 1 1 d G . . . .
C5 C -0.6013(3) -0.2034(3) -0.15737(16) 0.0698(16) Uani 1 1 d G . . . .
C6 C -0.6373(5) -0.3771(6) -0.1626(4) 0.138(4) Uani 1 1 d . . . . .
H6A H -0.6344 -0.4262 -0.1360 0.207 Uiso 1 1 calc R U . . .
H6B H -0.7022 -0.3708 -0.1812 0.207 Uiso 1 1 calc R U . . .
H6C H -0.5951 -0.3900 -0.1900 0.207 Uiso 1 1 calc R U . . .
C7 C -0.5827(5) -0.3516(6) -0.0288(4) 0.129(3) Uani 1 1 d . . . . .
H7A H -0.5977 -0.4095 -0.0465 0.193 Uiso 1 1 calc R U . . .
H7B H -0.5200 -0.3542 -0.0070 0.193 Uiso 1 1 calc R U . . .
H7C H -0.6299 -0.3374 -0.0046 0.193 Uiso 1 1 calc R U . . .
C8 C -0.5438(5) -0.1407(6) -0.0056(3) 0.108(3) Uani 1 1 d . . . . .
H8A H -0.4870 -0.1037 -0.0044 0.161 Uiso 1 1 calc R U . . .
H8B H -0.5334 -0.1866 0.0231 0.161 Uiso 1 1 calc R U . . .
H8C H -0.5975 -0.1033 0.0008 0.161 Uiso 1 1 calc R U . . .
C9 C -0.5699(6) -0.0373(4) -0.1198(4) 0.113(3) Uani 1 1 d . . . . .
H9A H -0.5506 -0.0110 -0.0833 0.170 Uiso 1 1 calc R U . . .
H9B H -0.5233 -0.0222 -0.1442 0.170 Uiso 1 1 calc R U . . .
H9C H -0.6319 -0.0138 -0.1352 0.170 Uiso 1 1 calc R U . . .
C10 C -0.6271(5) -0.1809(7) -0.2194(3) 0.123(3) Uani 1 1 d . . . . .
H10A H -0.6172 -0.1171 -0.2252 0.184 Uiso 1 1 calc R U . . .
H10B H -0.5869 -0.2156 -0.2410 0.184 Uiso 1 1 calc R U . . .
H10C H -0.6936 -0.1958 -0.2314 0.184 Uiso 1 1 calc R U . . .
C11 C -0.1773(3) -0.3339(3) -0.0390(2) 0.0766(18) Uani 1 1 d G . . . .
C12 C -0.1594(3) -0.2397(3) -0.03828(19) 0.0642(15) Uani 1 1 d G . . . .
C13 C -0.2153(3) -0.1995(3) -0.0006(2) 0.0714(17) Uani 1 1 d G . . . .
C14 C -0.2677(3) -0.2687(4) 0.02197(19) 0.088(2) Uani 1 1 d G . . . .
C15 C -0.2442(4) -0.3518(3) -0.0018(2) 0.094(2) Uani 1 1 d G . . . .
C16 C -0.1301(5) -0.4068(5) -0.0699(4) 0.139(4) Uani 1 1 d . . . . .
H16A H -0.0872 -0.3791 -0.0930 0.208 Uiso 1 1 calc R U . . .
H16B H -0.0944 -0.4470 -0.0433 0.208 Uiso 1 1 calc R U . . .
H16C H -0.1788 -0.4407 -0.0933 0.208 Uiso 1 1 calc R U . . .
C17 C -0.0883(5) -0.1939(6) -0.0712(3) 0.112(3) Uani 1 1 d . . . . .
H17A H -0.0882 -0.1295 -0.0642 0.168 Uiso 1 1 calc R U . . .
H17B H -0.0250 -0.2180 -0.0596 0.168 Uiso 1 1 calc R U . . .
H17C H -0.1066 -0.2050 -0.1106 0.168 Uiso 1 1 calc R U . . .
C18 C -0.2156(6) -0.1004(5) 0.0142(4) 0.138(4) Uani 1 1 d . . . . .
H18A H -0.1736 -0.0680 -0.0073 0.207 Uiso 1 1 calc R U . . .
H18B H -0.2799 -0.0769 0.0057 0.207 Uiso 1 1 calc R U . . .
H18C H -0.1936 -0.0929 0.0536 0.207 Uiso 1 1 calc R U . . .
C19 C -0.3312(6) -0.2588(9) 0.0674(3) 0.191(6) Uani 1 1 d . . . . .
H19A H -0.3875 -0.2963 0.0585 0.286 Uiso 1 1 calc R U . . .
H19B H -0.3504 -0.1963 0.0698 0.286 Uiso 1 1 calc R U . . .
H19C H -0.2964 -0.2775 0.1028 0.286 Uiso 1 1 calc R U . . .
C20 C -0.2846(6) -0.4443(6) 0.0113(5) 0.186(6) Uani 1 1 d . . . . .
H20A H -0.3290 -0.4370 0.0382 0.279 Uiso 1 1 calc R U . . .
H20B H -0.3175 -0.4706 -0.0226 0.279 Uiso 1 1 calc R U . . .
H20C H -0.2328 -0.4836 0.0267 0.279 Uiso 1 1 calc R U . . .
C21 C -0.3357(7) -0.3751(7) -0.1792(4) 0.153(4) Uani 1 1 d . . . . .
H21A H -0.3121 -0.3149 -0.1869 0.183 Uiso 1 1 calc R U . . .
H21B H -0.2799 -0.4148 -0.1721 0.183 Uiso 1 1 calc R U . . .
C22 C -0.3903(9) -0.4048(8) -0.2266(4) 0.203(6) Uani 1 1 d . . . . .
H22A H -0.3524 -0.4049 -0.2571 0.304 Uiso 1 1 calc R U . . .
H22B H -0.4124 -0.4655 -0.2208 0.304 Uiso 1 1 calc R U . . .
H22C H -0.4448 -0.3652 -0.2356 0.304 Uiso 1 1 calc R U . . .
C23 C -0.3688(6) -0.0590(7) -0.1971(4) 0.127(3) Uani 1 1 d . . . . .
H23A H -0.4356 -0.0770 -0.1977 0.153 Uiso 1 1 calc R U . . .
H23B H -0.3675 0.0065 -0.2022 0.153 Uiso 1 1 calc R U . . .
C24 C -0.3309(10) -0.1023(7) -0.2441(4) 0.195(6) Uani 1 1 d . . . . .
H24A H -0.3690 -0.0845 -0.2787 0.292 Uiso 1 1 calc R U . . .
H24B H -0.2653 -0.0836 -0.2445 0.292 Uiso 1 1 calc R U . . .
H24C H -0.3335 -0.1672 -0.2400 0.292 Uiso 1 1 calc R U . . .
C31 C 0.1295(4) -0.1560(4) 0.1214(3) 0.0637(15) Uani 1 1 d . . . . .
C32 C 0.0586(4) -0.1022(4) 0.0926(3) 0.0799(19) Uani 1 1 d . . . . .
H32A H 0.0370 -0.1153 0.0550 0.096 Uiso 1 1 calc R U . . .
C33 C 0.0177(6) -0.0276(5) 0.1181(4) 0.105(3) Uani 1 1 d . . . . .
H33A H -0.0304 0.0070 0.0975 0.126 Uiso 1 1 calc R U . . .
C34 C 0.0487(7) -0.0064(6) 0.1730(5) 0.117(3) Uani 1 1 d . . . . .
H34A H 0.0227 0.0432 0.1899 0.140 Uiso 1 1 calc R U . . .
C35 C 0.1185(7) -0.0588(6) 0.2029(4) 0.113(3) Uani 1 1 d . . . . .
H35A H 0.1397 -0.0452 0.2404 0.136 Uiso 1 1 calc R U . . .
C36 C 0.1574(5) -0.1318(5) 0.1777(3) 0.085(2) Uani 1 1 d . . . . .
H36A H 0.2045 -0.1665 0.1991 0.102 Uiso 1 1 calc R U . . .
C41 C 0.1650(4) -0.2437(4) 0.0265(2) 0.0547(13) Uani 1 1 d . . . . .
C42 C 0.1888(4) -0.1645(4) -0.0015(3) 0.0662(16) Uani 1 1 d . . . . .
H42A H 0.2047 -0.1122 0.0196 0.079 Uiso 1 1 calc R U . . .
C43 C 0.1897(4) -0.1612(5) -0.0594(3) 0.0756(18) Uani 1 1 d . . . . .
H43A H 0.2049 -0.1069 -0.0761 0.091 Uiso 1 1 calc R U . . .
C44 C 0.1684(4) -0.2368(6) -0.0920(3) 0.0796(19) Uani 1 1 d . . . . .
H44A H 0.1690 -0.2345 -0.1307 0.096 Uiso 1 1 calc R U . . .
C45 C 0.1462(4) -0.3162(5) -0.0665(3) 0.0782(18) Uani 1 1 d . . . . .
H45A H 0.1321 -0.3682 -0.0882 0.094 Uiso 1 1 calc R U . . .
C46 C 0.1443(4) -0.3200(4) -0.0088(2) 0.0641(15) Uani 1 1 d . . . . .
H46A H 0.1289 -0.3749 0.0071 0.077 Uiso 1 1 calc R U . . .
C51 C 0.1081(4) -0.3304(4) 0.1170(2) 0.0571(14) Uani 1 1 d . . . . .
C52 C 0.0148(4) -0.3504(4) 0.0908(3) 0.0717(17) Uani 1 1 d . . . . .
H52A H -0.0089 -0.3187 0.0582 0.086 Uiso 1 1 calc R U . . .
C53 C -0.0434(5) -0.4145(5) 0.1109(3) 0.091(2) Uani 1 1 d . . . . .
H53A H -0.1045 -0.4258 0.0915 0.109 Uiso 1 1 calc R U . . .
C54 C -0.0125(6) -0.4619(5) 0.1592(3) 0.095(2) Uani 1 1 d . . . . .
H54A H -0.0517 -0.5055 0.1728 0.114 Uiso 1 1 calc R U . . .
C55 C 0.0775(6) -0.4437(5) 0.1871(3) 0.088(2) Uani 1 1 d . . . . .
H55A H 0.0996 -0.4746 0.2202 0.106 Uiso 1 1 calc R U . . .
C56 C 0.1359(5) -0.3795(4) 0.1661(2) 0.0726(17) Uani 1 1 d . . . . .
H56A H 0.1968 -0.3688 0.1859 0.087 Uiso 1 1 calc R U . . .
C61 C 0.2881(4) -0.2606(4) 0.1164(2) 0.0549(13) Uani 1 1 d . . . . .
C62 C 0.3347(4) -0.3452(4) 0.1179(2) 0.0725(17) Uani 1 1 d . . . . .
H62A H 0.2975 -0.3966 0.1077 0.087 Uiso 1 1 calc R U . . .
C63 C 0.4312(5) -0.3570(5) 0.1334(3) 0.0834(19) Uani 1 1 d . . . . .
H63A H 0.4579 -0.4150 0.1339 0.100 Uiso 1 1 calc R U . . .
C64 C 0.4885(5) -0.2834(6) 0.1481(3) 0.087(2) Uani 1 1 d . . . . .
H64A H 0.5542 -0.2910 0.1596 0.104 Uiso 1 1 calc R U . . .
C65 C 0.4486(5) -0.1981(5) 0.1459(3) 0.084(2) Uani 1 1 d . . . . .
H65A H 0.4874 -0.1474 0.1551 0.101 Uiso 1 1 calc R U . . .
C66 C 0.3499(4) -0.1874(4) 0.1300(2) 0.0702(16) Uani 1 1 d . . . . .
H66A H 0.3241 -0.1289 0.1284 0.084 Uiso 1 1 calc R U . . .
C71 C -0.0636(7) -0.2739(7) -0.2890(4) 0.142(4) Uani 1 1 d . . . . .
H71A H -0.0205 -0.3141 -0.3058 0.171 Uiso 1 1 calc R U . . .
H71B H -0.0592 -0.2138 -0.3053 0.171 Uiso 1 1 calc R U . . .
Cl1 Cl -0.1788(3) -0.3130(6) -0.3042(2) 0.353(4) Uani 1 1 d . . . . .
Cl2 Cl -0.0291(4) -0.2684(3) -0.21934(13) 0.2192(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C51 1.636(8) . ?
B1 C61 1.637(8) . ?
B1 C31 1.637(8) . ?
B1 C41 1.641(8) . ?
N1 S2 1.605(5) . ?
N1 Co2 1.790(5) . ?
N1 Co1 1.815(4) . ?
Co1 C1 2.066(4) . ?
Co1 C2 2.067(4) . ?
Co1 C5 2.076(4) . ?
Co1 C3 2.078(4) . ?
Co1 C4 2.083(4) . ?
Co1 S1 2.2308(18) . ?
Co1 Co2 2.4668(10) . ?
Co2 C12 2.051(4) . ?
Co2 C11 2.063(4) . ?
Co2 C13 2.070(4) . ?
Co2 C15 2.088(5) . ?
Co2 C14 2.092(5) . ?
Co2 S1 2.2176(18) . ?
S1 C21 1.762(9) . ?
S2 C23 1.756(9) . ?
C1 C5 1.407(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.513(8) . ?
C2 C3 1.407(3) . ?
C2 C7 1.516(7) . ?
C3 C4 1.407(3) . ?
C3 C8 1.510(7) . ?
C4 C5 1.407(3) . ?
C4 C9 1.505(7) . ?
C5 C10 1.519(7) . ?
C11 C15 1.404(3) . ?
C11 C12 1.404(3) . ?
C11 C16 1.505(8) . ?
C12 C13 1.404(3) . ?
C12 C17 1.509(7) . ?
C13 C14 1.404(3) . ?
C13 C18 1.496(8) . ?
C14 C15 1.404(3) . ?
C14 C19 1.504(8) . ?
C15 C20 1.520(8) . ?
C21 C22 1.352(11) . ?
C23 C24 1.455(12) . ?
C31 C32 1.378(8) . ?
C31 C36 1.398(8) . ?
C32 C33 1.413(9) . ?
C33 C34 1.364(11) . ?
C34 C35 1.367(11) . ?
C35 C36 1.379(9) . ?
C41 C42 1.405(7) . ?
C41 C46 1.410(7) . ?
C42 C43 1.391(8) . ?
C43 C44 1.368(9) . ?
C44 C45 1.371(9) . ?
C45 C46 1.389(8) . ?
C51 C56 1.390(7) . ?
C51 C52 1.401(7) . ?
C52 C53 1.375(8) . ?
C53 C54 1.370(9) . ?
C54 C55 1.369(9) . ?
C55 C56 1.386(8) . ?
C61 C66 1.390(7) . ?
C61 C62 1.401(7) . ?
C62 C63 1.361(8) . ?
C63 C64 1.363(9) . ?
C64 C65 1.370(10) . ?
C65 C66 1.391(8) . ?
C71 Cl2 1.677(9) . ?
C71 Cl1 1.703(10) . ?

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
C51 B1 C61 112.5(4) . . ?
C51 B1 C31 103.9(4) . . ?
C61 B1 C31 112.1(5) . . ?
C51 B1 C41 112.6(4) . . ?
C61 B1 C41 103.9(4) . . ?
C31 B1 C41 112.1(5) . . ?
S2 N1 Co2 126.6(3) . . ?
S2 N1 Co1 144.9(3) . . ?
Co2 N1 Co1 86.3(2) . . ?
N1 Co1 C1 164.5(2) . . ?
N1 Co1 C2 153.1(2) . . ?
C1 Co1 C2 39.80(9) . . ?
N1 Co1 C5 126.8(2) . . ?
C1 Co1 C5 39.70(9) . . ?
C2 Co1 C5 66.64(13) . . ?
N1 Co1 C3 118.9(2) . . ?
C1 Co1 C3 66.65(13) . . ?
C2 Co1 C3 39.68(9) . . ?
C5 Co1 C3 66.46(13) . . ?
N1 Co1 C4 107.8(2) . . ?
C1 Co1 C4 66.54(13) . . ?
C2 Co1 C4 66.52(13) . . ?
C5 Co1 C4 39.53(9) . . ?
C3 Co1 C4 39.53(8) . . ?
N1 Co1 S1 87.58(18) . . ?
C1 Co1 S1 97.71(13) . . ?
C2 Co1 S1 101.41(13) . . ?
C5 Co1 S1 127.49(14) . . ?
C3 Co1 S1 135.30(13) . . ?
C4 Co1 S1 164.24(13) . . ?
N1 Co1 Co2 46.40(15) . . ?
C1 Co1 Co2 146.91(14) . . ?
C2 Co1 Co2 119.40(12) . . ?
C5 Co1 Co2 173.23(14) . . ?
C3 Co1 Co2 115.75(11) . . ?
C4 Co1 Co2 138.07(12) . . ?
S1 Co1 Co2 56.07(5) . . ?
N1 Co2 C12 112.73(19) . . ?
N1 Co2 C11 143.3(2) . . ?
C12 Co2 C11 39.92(10) . . ?
N1 Co2 C13 109.3(2) . . ?
C12 Co2 C13 39.85(9) . . ?
C11 Co2 C13 66.71(14) . . ?
N1 Co2 C15 174.2(3) . . ?
C12 Co2 C15 66.58(14) . . ?
C11 Co2 C15 39.54(9) . . ?
C13 Co2 C15 66.24(13) . . ?
N1 Co2 C14 135.0(2) . . ?
C12 Co2 C14 66.50(14) . . ?
C11 Co2 C14 66.29(13) . . ?
C13 Co2 C14 39.43(9) . . ?
C15 Co2 C14 39.26(9) . . ?
N1 Co2 S1 88.62(18) . . ?
C12 Co2 S1 136.36(13) . . ?
C11 Co2 S1 101.07(13) . . ?
C13 Co2 S1 161.72(15) . . ?
C15 Co2 S1 95.61(15) . . ?
C14 Co2 S1 124.13(17) . . ?
N1 Co2 Co1 47.26(14) . . ?
C12 Co2 Co1 159.71(12) . . ?
C11 Co2 Co1 157.60(12) . . ?
C13 Co2 Co1 134.39(12) . . ?
C15 Co2 Co1 132.87(13) . . ?
C14 Co2 Co1 122.91(12) . . ?
S1 Co2 Co1 56.58(5) . . ?
C21 S1 Co2 104.6(3) . . ?
C21 S1 Co1 110.6(4) . . ?
Co2 S1 Co1 67.36(5) . . ?
N1 S2 C23 103.1(4) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 125.7(5) . . ?
C2 C1 C6 126.1(5) . . ?
C5 C1 Co1 70.53(16) . . ?
C2 C1 Co1 70.14(16) . . ?
C6 C1 Co1 128.2(4) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C7 124.7(5) . . ?
C1 C2 C7 127.2(5) . . ?
C3 C2 Co1 70.56(15) . . ?
C1 C2 Co1 70.06(16) . . ?
C7 C2 Co1 126.5(4) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 C8 127.0(5) . . ?
C4 C3 C8 124.8(5) . . ?
C2 C3 Co1 69.76(15) . . ?
C4 C3 Co1 70.45(16) . . ?
C8 C3 Co1 128.6(4) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C9 127.9(5) . . ?
C3 C4 C9 123.9(5) . . ?
C5 C4 Co1 69.96(16) . . ?
C3 C4 Co1 70.02(15) . . ?
C9 C4 Co1 130.1(4) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 C10 126.7(5) . . ?
C4 C5 C10 125.1(5) . . ?
C1 C5 Co1 69.77(15) . . ?
C4 C5 Co1 70.50(15) . . ?
C10 C5 Co1 129.2(4) . . ?
C15 C11 C12 108.0 . . ?
C15 C11 C16 123.7(5) . . ?
C12 C11 C16 128.1(5) . . ?
C15 C11 Co2 71.20(17) . . ?
C12 C11 Co2 69.59(17) . . ?
C16 C11 Co2 128.1(4) . . ?
C11 C12 C13 108.0 . . ?
C11 C12 C17 124.1(5) . . ?
C13 C12 C17 127.8(5) . . ?
C11 C12 Co2 70.50(17) . . ?
C13 C12 Co2 70.78(17) . . ?
C17 C12 Co2 126.4(4) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 C18 126.4(6) . . ?
C12 C13 C18 125.5(5) . . ?
C14 C13 Co2 71.16(17) . . ?
C12 C13 Co2 69.37(17) . . ?
C18 C13 Co2 126.6(4) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 C19 126.9(7) . . ?
C15 C14 C19 124.9(7) . . ?
C13 C14 Co2 69.41(17) . . ?
C15 C14 Co2 70.22(17) . . ?
C19 C14 Co2 130.0(4) . . ?
C11 C15 C14 108.0 . . ?
C11 C15 C20 126.7(7) . . ?
C14 C15 C20 125.3(7) . . ?
C11 C15 Co2 69.26(17) . . ?
C14 C15 Co2 70.53(17) . . ?
C20 C15 Co2 126.1(4) . . ?
C22 C21 S1 118.7(9) . . ?
C24 C23 S2 114.1(8) . . ?
C32 C31 C36 115.2(6) . . ?
C32 C31 B1 124.0(6) . . ?
C36 C31 B1 120.6(6) . . ?
C31 C32 C33 122.2(7) . . ?
C34 C33 C32 120.1(8) . . ?
C33 C34 C35 119.2(8) . . ?
C34 C35 C36 120.3(9) . . ?
C35 C36 C31 123.1(8) . . ?
C42 C41 C46 114.4(5) . . ?
C42 C41 B1 121.7(5) . . ?
C46 C41 B1 123.6(5) . . ?
C43 C42 C41 122.8(6) . . ?
C44 C43 C42 120.7(6) . . ?
C43 C44 C45 118.7(6) . . ?
C44 C45 C46 121.0(6) . . ?
C45 C46 C41 122.4(6) . . ?
C56 C51 C52 114.1(5) . . ?
C56 C51 B1 123.4(5) . . ?
C52 C51 B1 122.2(5) . . ?
C53 C52 C51 123.1(6) . . ?
C54 C53 C52 120.7(7) . . ?
C53 C54 C55 118.5(7) . . ?
C54 C55 C56 120.3(6) . . ?
C55 C56 C51 123.3(6) . . ?
C66 C61 C62 114.0(5) . . ?
C66 C61 B1 122.7(5) . . ?
C62 C61 B1 123.0(5) . . ?
C63 C62 C61 124.1(6) . . ?
C62 C63 C64 119.8(7) . . ?
C63 C64 C65 119.5(6) . . ?
C64 C65 C66 119.9(7) . . ?
C65 C66 C61 122.7(6) . . ?
Cl2 C71 Cl1 111.4(5) . . ?

_refine_diff_density_max         0.945
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1437845'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.50 H61 B Cl Co2 I O S2'
_chemical_formula_weight         1027.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

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

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

_cell_length_a                   8.8838(2)
_cell_length_b                   21.8060(6)
_cell_length_c                   25.6046(6)
_cell_angle_alpha                83.6460(10)
_cell_angle_beta                 80.2610(10)
_cell_angle_gamma                86.086(2)
_cell_volume                     4852.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.11

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             2108
_exptl_transmission_factor_min   0.5426
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.495
_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_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            51619
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17097
_reflns_number_gt                12932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker 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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+8.3153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17097
_refine_ls_number_parameters     992
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.19669(6) 0.57493(3) 0.31945(2) 0.04093(14) Uani 1 1 d . . . . .
Co2 Co 1.18003(7) 0.53695(3) 0.19515(2) 0.04704(16) Uani 1 1 d . . . . .
Co4 Co 0.78330(6) 0.92035(3) 0.30769(2) 0.04053(14) Uani 1 1 d . . . . .
Co3 Co 0.77376(6) 0.96180(3) 0.17651(2) 0.04336(15) Uani 1 1 d . . . . .
S1 S 1.27817(13) 0.61023(5) 0.23357(4) 0.0487(3) Uani 1 1 d . . . . .
S2 S 1.16503(12) 0.49006(5) 0.27943(4) 0.0463(3) Uani 1 1 d . . . . .
S4 S 0.69599(12) 0.88510(5) 0.23951(4) 0.0461(3) Uani 1 1 d . . . . .
S3 S 0.79900(12) 1.00645(5) 0.24945(4) 0.0441(2) Uani 1 1 d . . . . .
C1 C 1.3981(4) 0.54458(16) 0.34856(14) 0.0588(12) Uani 1 1 d G . . . .
C2 C 1.2696(4) 0.52149(15) 0.38580(14) 0.0594(12) Uani 1 1 d G . . . .
C3 C 1.1741(4) 0.57362(16) 0.40353(13) 0.0553(12) Uani 1 1 d G . . . .
C4 C 1.2624(4) 0.62744(14) 0.37483(13) 0.0568(12) Uani 1 1 d G . . . .
C5 C 1.3821(4) 0.61094(15) 0.34324(13) 0.0559(12) Uani 1 1 d G . . . .
C6 C 1.5300(6) 0.5044(3) 0.3238(3) 0.091(2) Uani 1 1 d . . . . .
H6A H 1.5097 0.4617 0.3342 0.136 Uiso 1 1 calc R U . . .
H6B H 1.5422 0.5122 0.2857 0.136 Uiso 1 1 calc R U . . .
H6C H 1.6220 0.5137 0.3356 0.136 Uiso 1 1 calc R U . . .
C7 C 1.2446(8) 0.4567(3) 0.4061(2) 0.0873(18) Uani 1 1 d . . . . .
H7A H 1.1498 0.4542 0.4304 0.131 Uiso 1 1 calc R U . . .
H7B H 1.2406 0.4331 0.3768 0.131 Uiso 1 1 calc R U . . .
H7C H 1.3270 0.4403 0.4242 0.131 Uiso 1 1 calc R U . . .
C8 C 1.0409(6) 0.5734(3) 0.4460(2) 0.0843(18) Uani 1 1 d . . . . .
H8A H 0.9996 0.6150 0.4490 0.126 Uiso 1 1 calc R U . . .
H8B H 0.9646 0.5487 0.4376 0.126 Uiso 1 1 calc R U . . .
H8C H 1.0713 0.5566 0.4791 0.126 Uiso 1 1 calc R U . . .
C9 C 1.2040(7) 0.6938(3) 0.3863(2) 0.0782(16) Uani 1 1 d . . . . .
H9A H 1.1112 0.6922 0.4118 0.117 Uiso 1 1 calc R U . . .
H9B H 1.2800 0.7132 0.4005 0.117 Uiso 1 1 calc R U . . .
H9C H 1.1845 0.7172 0.3539 0.117 Uiso 1 1 calc R U . . .
C10 C 1.5046(6) 0.6510(3) 0.3128(2) 0.0836(18) Uani 1 1 d . . . . .
H10A H 1.5806 0.6261 0.2922 0.125 Uiso 1 1 calc R U . . .
H10B H 1.4603 0.6819 0.2894 0.125 Uiso 1 1 calc R U . . .
H10C H 1.5512 0.6708 0.3372 0.125 Uiso 1 1 calc R U . . .
C11 C 1.3866(4) 0.4979(2) 0.15739(16) 0.0685(15) Uani 1 1 d G . . . .
C12 C 1.2715(4) 0.45513(16) 0.16185(14) 0.0547(11) Uani 1 1 d G . . . .
C13 C 1.1564(4) 0.48256(17) 0.13363(14) 0.0577(12) Uani 1 1 d G . . . .
C14 C 1.2003(5) 0.54223(17) 0.11173(14) 0.0764(17) Uani 1 1 d G . . . .
C15 C 1.3426(5) 0.55176(18) 0.12641(16) 0.084(2) Uani 1 1 d G . . . .
C16 C 1.5316(6) 0.4837(4) 0.1806(3) 0.122(3) Uani 1 1 d . . . . .
H16A H 1.5935 0.5190 0.1730 0.183 Uiso 1 1 calc R U . . .
H16B H 1.5066 0.4741 0.2184 0.183 Uiso 1 1 calc R U . . .
H16C H 1.5870 0.4491 0.1651 0.183 Uiso 1 1 calc R U . . .
C17 C 1.2811(7) 0.3897(3) 0.1852(2) 0.0823(17) Uani 1 1 d . . . . .
H17A H 1.1882 0.3705 0.1835 0.123 Uiso 1 1 calc R U . . .
H17B H 1.3660 0.3681 0.1654 0.123 Uiso 1 1 calc R U . . .
H17C H 1.2953 0.3883 0.2216 0.123 Uiso 1 1 calc R U . . .
C18 C 1.0200(7) 0.4517(3) 0.1236(3) 0.092(2) Uani 1 1 d . . . . .
H18A H 1.0150 0.4115 0.1431 0.138 Uiso 1 1 calc R U . . .
H18B H 0.9288 0.4761 0.1352 0.138 Uiso 1 1 calc R U . . .
H18C H 1.0286 0.4478 0.0863 0.138 Uiso 1 1 calc R U . . .
C19 C 1.1188(11) 0.5845(3) 0.0742(2) 0.139(4) Uani 1 1 d . . . . .
H19A H 1.1708 0.6223 0.0650 0.208 Uiso 1 1 calc R U . . .
H19B H 1.1175 0.5649 0.0425 0.208 Uiso 1 1 calc R U . . .
H19C H 1.0157 0.5933 0.0910 0.208 Uiso 1 1 calc R U . . .
C20 C 1.4391(11) 0.6065(4) 0.1067(3) 0.162(5) Uani 1 1 d . . . . .
H20A H 1.5302 0.6021 0.1226 0.243 Uiso 1 1 calc R U . . .
H20B H 1.4664 0.6086 0.0687 0.243 Uiso 1 1 calc R U . . .
H20C H 1.3820 0.6437 0.1163 0.243 Uiso 1 1 calc R U . . .
C21 C 1.1911(8) 0.6865(3) 0.2159(3) 0.101(2) Uani 1 1 d . . . . .
H21A H 1.1358 0.6827 0.1869 0.121 Uiso 1 1 calc R U . . .
H21B H 1.1158 0.6967 0.2462 0.121 Uiso 1 1 calc R U . . .
C22 C 1.2789(10) 0.7350(4) 0.2014(5) 0.194(6) Uani 1 1 d . . . . .
H22A H 1.2159 0.7713 0.1935 0.291 Uiso 1 1 calc R U . . .
H22B H 1.3318 0.7413 0.2300 0.291 Uiso 1 1 calc R U . . .
H22C H 1.3520 0.7273 0.1704 0.291 Uiso 1 1 calc R U . . .
C23 C 0.9759(6) 0.4614(3) 0.3067(2) 0.0710(15) Uani 1 1 d . . . . .
H23A H 0.9757 0.4445 0.3434 0.085 Uiso 1 1 calc R U . . .
H23B H 0.9010 0.4959 0.3068 0.085 Uiso 1 1 calc R U . . .
C24 C 0.9293(8) 0.4140(3) 0.2772(3) 0.097(2) Uani 1 1 d . . . . .
H24A H 0.8296 0.4012 0.2935 0.145 Uiso 1 1 calc R U . . .
H24B H 0.9265 0.4307 0.2410 0.145 Uiso 1 1 calc R U . . .
H24C H 1.0013 0.3791 0.2776 0.145 Uiso 1 1 calc R U . . .
C31 C 0.8972(2) 0.27162(14) 0.42544(11) 0.0433(10) Uani 1 1 d G . . . .
C32 C 0.9847(3) 0.28105(15) 0.37511(9) 0.0554(12) Uani 1 1 d G . . . .
H32A H 0.9405 0.2791 0.3449 0.067 Uiso 1 1 calc R U . . .
C33 C 1.1383(3) 0.29338(16) 0.36988(11) 0.0710(15) Uani 1 1 d G . . . .
H33A H 1.1969 0.2997 0.3362 0.085 Uiso 1 1 calc R U . . .
C34 C 1.2043(2) 0.29629(15) 0.41498(15) 0.0698(15) Uani 1 1 d G . . . .
H34A H 1.3071 0.3045 0.4115 0.084 Uiso 1 1 calc R U . . .
C35 C 1.1168(3) 0.28686(15) 0.46531(12) 0.0663(14) Uani 1 1 d G . . . .
H35A H 1.1610 0.2888 0.4955 0.080 Uiso 1 1 calc R U . . .
C36 C 0.9632(3) 0.27453(15) 0.47055(9) 0.0554(12) Uani 1 1 d G . . . .
H36A H 0.9046 0.2682 0.5042 0.067 Uiso 1 1 calc R U . . .
C41 C 0.6183(3) 0.31387(12) 0.47202(11) 0.0465(10) Uani 1 1 d G . . . .
C42 C 0.4949(3) 0.30040(12) 0.51198(12) 0.0558(12) Uani 1 1 d G . . . .
H42A H 0.4600 0.2606 0.5184 0.067 Uiso 1 1 calc R U . . .
C43 C 0.4238(3) 0.34644(18) 0.54235(11) 0.0723(15) Uani 1 1 d G . . . .
H43A H 0.3412 0.3374 0.5691 0.087 Uiso 1 1 calc R U . . .
C44 C 0.4759(4) 0.40595(15) 0.53275(14) 0.0837(19) Uani 1 1 d G . . . .
H44A H 0.4283 0.4368 0.5531 0.100 Uiso 1 1 calc R U . . .
C45 C 0.5993(4) 0.41942(11) 0.49279(16) 0.0821(17) Uani 1 1 d G . . . .
H45A H 0.6342 0.4592 0.4864 0.098 Uiso 1 1 calc R U . . .
C46 C 0.6705(3) 0.37338(14) 0.46243(13) 0.0656(13) Uani 1 1 d G . . . .
H46A H 0.7530 0.3824 0.4357 0.079 Uiso 1 1 calc R U . . .
C51 C 0.6712(3) 0.18771(10) 0.46471(11) 0.0413(9) Uani 1 1 d G . . . .
C52 C 0.7825(2) 0.14893(12) 0.48527(12) 0.0509(11) Uani 1 1 d G . . . .
H52A H 0.8813 0.1620 0.4824 0.061 Uiso 1 1 calc R U . . .
C53 C 0.7460(3) 0.09066(12) 0.51013(12) 0.0585(12) Uani 1 1 d G . . . .
H53A H 0.8204 0.0647 0.5239 0.070 Uiso 1 1 calc R U . . .
C54 C 0.5982(3) 0.07117(10) 0.51443(11) 0.0572(12) Uani 1 1 d G . . . .
H54A H 0.5738 0.0322 0.5311 0.069 Uiso 1 1 calc R U . . .
C55 C 0.4870(3) 0.10995(13) 0.49387(12) 0.0567(12) Uani 1 1 d G . . . .
H55A H 0.3882 0.0969 0.4967 0.068 Uiso 1 1 calc R U . . .
C56 C 0.5235(2) 0.16822(12) 0.46901(11) 0.0494(11) Uani 1 1 d G . . . .
H56A H 0.4491 0.1942 0.4553 0.059 Uiso 1 1 calc R U . . .
C61 C 0.6525(3) 0.26470(14) 0.37429(9) 0.0465(10) Uani 1 1 d G . . . .
C62 C 0.6753(4) 0.21329(12) 0.34575(13) 0.0773(16) Uani 1 1 d G . . . .
H62A H 0.7189 0.1767 0.3602 0.093 Uiso 1 1 calc R U . . .
C63 C 0.6330(5) 0.21661(17) 0.29563(13) 0.102(2) Uani 1 1 d G . . . .
H63A H 0.6482 0.1822 0.2765 0.122 Uiso 1 1 calc R U . . .
C64 C 0.5679(5) 0.2713(2) 0.27405(10) 0.088(2) Uani 1 1 d G . . . .
H64A H 0.5395 0.2736 0.2405 0.106 Uiso 1 1 calc R U . . .
C65 C 0.5451(4) 0.32275(16) 0.30259(13) 0.0758(16) Uani 1 1 d G . . . .
H65A H 0.5015 0.3594 0.2882 0.091 Uiso 1 1 calc R U . . .
C66 C 0.5874(4) 0.31943(12) 0.35271(12) 0.0565(12) Uani 1 1 d G . . . .
H66A H 0.5721 0.3538 0.3718 0.068 Uiso 1 1 calc R U . . .
C81 C 0.5750(4) 0.94072(15) 0.35554(13) 0.0534(11) Uani 1 1 d G . . . .
C82 C 0.6139(4) 0.87691(15) 0.36450(14) 0.0574(12) Uani 1 1 d G . . . .
C83 C 0.7544(4) 0.87049(16) 0.38394(14) 0.0621(13) Uani 1 1 d G . . . .
C84 C 0.8023(4) 0.93023(18) 0.38700(13) 0.0687(15) Uani 1 1 d G . . . .
C85 C 0.6915(4) 0.97363(15) 0.36948(13) 0.0608(13) Uani 1 1 d G . . . .
C86 C 0.4310(6) 0.9678(3) 0.3385(2) 0.094(2) Uani 1 1 d . . . . .
H86A H 0.3719 0.9353 0.3314 0.141 Uiso 1 1 calc R U . . .
H86B H 0.3732 0.9899 0.3663 0.141 Uiso 1 1 calc R U . . .
H86C H 0.4548 0.9956 0.3068 0.141 Uiso 1 1 calc R U . . .
C87 C 0.5108(7) 0.8259(3) 0.3619(3) 0.097(2) Uani 1 1 d . . . . .
H87A H 0.4228 0.8427 0.3471 0.145 Uiso 1 1 calc R U . . .
H87B H 0.5651 0.7960 0.3399 0.145 Uiso 1 1 calc R U . . .
H87C H 0.4786 0.8063 0.3971 0.145 Uiso 1 1 calc R U . . .
C88 C 0.8305(8) 0.8099(3) 0.4022(3) 0.114(3) Uani 1 1 d . . . . .
H88A H 0.7740 0.7765 0.3954 0.170 Uiso 1 1 calc R U . . .
H88B H 0.9331 0.8066 0.3831 0.170 Uiso 1 1 calc R U . . .
H88C H 0.8331 0.8081 0.4396 0.170 Uiso 1 1 calc R U . . .
C89 C 0.9395(8) 0.9456(5) 0.4089(3) 0.135(3) Uani 1 1 d . . . . .
H89A H 0.9456 0.9897 0.4062 0.202 Uiso 1 1 calc R U . . .
H89B H 0.9307 0.9292 0.4456 0.202 Uiso 1 1 calc R U . . .
H89C H 1.0301 0.9279 0.3889 0.202 Uiso 1 1 calc R U . . .
C90 C 0.6874(10) 1.0423(3) 0.3708(2) 0.117(3) Uani 1 1 d . . . . .
H90A H 0.6000 1.0609 0.3565 0.175 Uiso 1 1 calc R U . . .
H90B H 0.6808 1.0517 0.4069 0.175 Uiso 1 1 calc R U . . .
H90C H 0.7789 1.0584 0.3498 0.175 Uiso 1 1 calc R U . . .
C71 C 0.7327(4) 0.95441(17) 0.09894(13) 0.0582(12) Uani 1 1 d G . . . .
C72 C 0.5954(4) 0.94673(17) 0.13573(14) 0.0627(14) Uani 1 1 d G . . . .
C73 C 0.5614(4) 1.00157(19) 0.16138(13) 0.0653(15) Uani 1 1 d G . . . .
C74 C 0.6775(4) 1.04306(16) 0.14044(14) 0.0639(13) Uani 1 1 d G . . . .
C75 C 0.7835(4) 1.01396(17) 0.10183(13) 0.0588(12) Uani 1 1 d G . . . .
C76 C 0.8041(7) 0.9089(3) 0.0608(2) 0.0861(18) Uani 1 1 d . . . . .
H76A H 0.7473 0.8721 0.0673 0.129 Uiso 1 1 calc R U . . .
H76B H 0.8027 0.9268 0.0249 0.129 Uiso 1 1 calc R U . . .
H76C H 0.9078 0.8986 0.0658 0.129 Uiso 1 1 calc R U . . .
C77 C 0.4951(7) 0.8922(3) 0.1416(3) 0.101(2) Uani 1 1 d . . . . .
H77A H 0.4089 0.8976 0.1691 0.151 Uiso 1 1 calc R U . . .
H77B H 0.4599 0.8893 0.1085 0.151 Uiso 1 1 calc R U . . .
H77C H 0.5530 0.8549 0.1508 0.151 Uiso 1 1 calc R U . . .
C78 C 0.4215(6) 1.0155(4) 0.2006(2) 0.114(3) Uani 1 1 d . . . . .
H78A H 0.3608 0.9798 0.2084 0.171 Uiso 1 1 calc R U . . .
H78B H 0.4511 1.0259 0.2327 0.171 Uiso 1 1 calc R U . . .
H78C H 0.3628 1.0496 0.1857 0.171 Uiso 1 1 calc R U . . .
C79 C 0.6764(9) 1.1091(3) 0.1507(3) 0.107(2) Uani 1 1 d . . . . .
H79A H 0.7684 1.1270 0.1319 0.160 Uiso 1 1 calc R U . . .
H79B H 0.5894 1.1313 0.1387 0.160 Uiso 1 1 calc R U . . .
H79C H 0.6706 1.1116 0.1882 0.160 Uiso 1 1 calc R U . . .
C80 C 0.9189(7) 1.0432(3) 0.0667(2) 0.093(2) Uani 1 1 d . . . . .
H80A H 0.9722 1.0137 0.0441 0.139 Uiso 1 1 calc R U . . .
H80B H 0.8841 1.0784 0.0452 0.139 Uiso 1 1 calc R U . . .
H80C H 0.9865 1.0560 0.0885 0.139 Uiso 1 1 calc R U . . .
C91 C 0.7964(7) 0.8155(3) 0.2162(3) 0.099(2) Uani 1 1 d . . . . .
H91A H 0.7919 0.8158 0.1786 0.118 Uiso 1 1 calc R U . . .
H91B H 0.9032 0.8168 0.2197 0.118 Uiso 1 1 calc R U . . .
C92 C 0.7428(10) 0.7613(3) 0.2418(4) 0.163(4) Uani 1 1 d . . . . .
H92A H 0.8029 0.7274 0.2267 0.244 Uiso 1 1 calc R U . . .
H92B H 0.7496 0.7597 0.2789 0.244 Uiso 1 1 calc R U . . .
H92C H 0.6380 0.7586 0.2377 0.244 Uiso 1 1 calc R U . . .
C93 C 0.9878(6) 1.0377(3) 0.2431(3) 0.0779(16) Uani 1 1 d . . . . .
H93A H 1.0025 1.0472 0.2779 0.094 Uiso 1 1 calc R U . . .
H93B H 1.0644 1.0058 0.2321 0.094 Uiso 1 1 calc R U . . .
C94 C 1.0133(10) 1.0895(4) 0.2080(5) 0.166(4) Uani 1 1 d . . . . .
H94A H 1.1149 1.1023 0.2075 0.249 Uiso 1 1 calc R U . . .
H94B H 1.0025 1.0805 0.1730 0.249 Uiso 1 1 calc R U . . .
H94C H 0.9405 1.1221 0.2189 0.249 Uiso 1 1 calc R U . . .
C101 C 1.1792(4) 1.25474(17) 0.00206(13) 0.0666(14) Uani 1 1 d G . . . .
C102 C 1.0397(5) 1.22720(19) 0.00899(19) 0.0922(19) Uani 1 1 d G . . . .
H10D H 0.9976 1.2091 0.0424 0.111 Uiso 1 1 calc R U . . .
C103 C 0.9631(4) 1.2268(2) -0.0340(3) 0.129(3) Uani 1 1 d G . . . .
H10E H 0.8697 1.2084 -0.0294 0.155 Uiso 1 1 calc R U . . .
C104 C 1.0260(7) 1.2539(3) -0.0839(2) 0.147(4) Uani 1 1 d G . . . .
H10F H 0.9747 1.2536 -0.1127 0.176 Uiso 1 1 calc R U . . .
C105 C 1.1655(7) 1.2814(2) -0.09086(13) 0.128(3) Uani 1 1 d G . . . .
H10G H 1.2076 1.2995 -0.1243 0.153 Uiso 1 1 calc R U . . .
C106 C 1.2421(5) 1.28184(19) -0.04786(16) 0.0871(18) Uani 1 1 d G . . . .
H10H H 1.3355 1.3003 -0.0525 0.104 Uiso 1 1 calc R U . . .
C121 C 1.3912(4) 1.31122(13) 0.04700(14) 0.0619(13) Uani 1 1 d G . . . .
C122 C 1.3293(4) 1.36975(17) 0.03284(14) 0.0757(17) Uani 1 1 d G . . . .
H12A H 1.2333 1.3742 0.0226 0.091 Uiso 1 1 calc R U . . .
C123 C 1.4109(6) 1.42161(12) 0.03404(15) 0.097(2) Uani 1 1 d G . . . .
H12B H 1.3695 1.4608 0.0246 0.116 Uiso 1 1 calc R U . . .
C124 C 1.5544(6) 1.41492(19) 0.04940(16) 0.108(3) Uani 1 1 d G . . . .
H12C H 1.6090 1.4496 0.0502 0.130 Uiso 1 1 calc R U . . .
C125 C 1.6163(4) 1.3564(2) 0.06355(17) 0.107(2) Uani 1 1 d G . . . .
H12D H 1.7123 1.3519 0.0738 0.128 Uiso 1 1 calc R U . . .
C126 C 1.5347(4) 1.30453(17) 0.06235(16) 0.0821(17) Uani 1 1 d G . . . .
H12E H 1.5761 1.2654 0.0718 0.099 Uiso 1 1 calc R U . . .
C131 C 1.3841(4) 1.18418(12) 0.04242(13) 0.0610(13) Uani 1 1 d G . . . .
C132 C 1.5169(4) 1.18314(16) 0.00493(14) 0.0749(15) Uani 1 1 d G . . . .
H13A H 1.5547 1.2199 -0.0127 0.090 Uiso 1 1 calc R U . . .
C133 C 1.5933(4) 1.1271(2) -0.00620(16) 0.094(2) Uani 1 1 d G . . . .
H13B H 1.6822 1.1264 -0.0313 0.113 Uiso 1 1 calc R U . . .
C134 C 1.5369(5) 1.07215(16) 0.02015(19) 0.103(3) Uani 1 1 d G . . . .
H13C H 1.5880 1.0347 0.0127 0.124 Uiso 1 1 calc R U . . .
C135 C 1.4040(6) 1.07320(12) 0.05763(17) 0.095(2) Uani 1 1 d G . . . .
H13D H 1.3663 1.0364 0.0753 0.114 Uiso 1 1 calc R U . . .
C136 C 1.3277(4) 1.12921(17) 0.06877(13) 0.0731(16) Uani 1 1 d G . . . .
H13E H 1.2388 1.1299 0.0938 0.088 Uiso 1 1 calc R U . . .
B1 B 0.7093(5) 0.2592(2) 0.43387(19) 0.0420(11) Uani 1 1 d . . . . .
B2 B 1.2813(7) 1.2504(2) 0.0508(2) 0.0559(13) Uani 1 1 d . . . . .
C111 C 1.1798(5) 1.25053(18) 0.11180(12) 0.0715(15) Uani 1 1 d G . . . .
C112 C 1.2515(5) 1.22865(19) 0.15492(17) 0.105(2) Uani 1 1 d G . . . .
H11A H 1.3516 1.2122 0.1492 0.126 Uiso 1 1 calc R U . . .
C113 C 1.1735(8) 1.2313(2) 0.20654(13) 0.144(4) Uani 1 1 d G . . . .
H11B H 1.2215 1.2167 0.2354 0.173 Uiso 1 1 calc R U . . .
C114 C 1.0239(8) 1.2559(2) 0.21504(15) 0.161(5) Uani 1 1 d G . . . .
H11C H 0.9717 1.2577 0.2496 0.193 Uiso 1 1 calc R U . . .
C115 C 0.9522(5) 1.2778(2) 0.1719(2) 0.140(4) Uani 1 1 d G . . . .
H11D H 0.8521 1.2942 0.1776 0.168 Uiso 1 1 calc R U . . .
C116 C 1.0302(5) 1.27508(19) 0.12029(18) 0.099(2) Uani 1 1 d G . . . .
H11E H 0.9822 1.2897 0.0914 0.119 Uiso 1 1 calc R U . . .
I1 I 0.8950(2) 0.58328(8) 0.20687(8) 0.0547(4) Uani 0.449(2) 1 d . U P A 1
C25 C 1.0101(19) 0.6096(7) 0.3262(5) 0.061(3) Uani 0.449(2) 1 d . U P A 1
O1 O 0.893(2) 0.6350(11) 0.3372(8) 0.109(8) Uani 0.449(2) 1 d . U P A 1
I1' I 0.92399(17) 0.62447(8) 0.32337(6) 0.0677(3) Uani 0.551(2) 1 d . U P A 2
C25' C 0.9936(15) 0.5647(5) 0.1984(4) 0.064(2) Uani 0.551(2) 1 d . U P A 2
O1' O 0.878(2) 0.5811(9) 0.1935(7) 0.093(8) Uani 0.551(2) 1 d . U P A 2
I2 I 1.06808(14) 0.87725(5) 0.28284(4) 0.0657(3) Uani 0.7213(18) 1 d . U P B 1
C95 C 0.9661(9) 0.9384(4) 0.1577(2) 0.0545(17) Uani 0.7213(18) 1 d . U P B 1
O2 O 1.0892(11) 0.9253(5) 0.1396(4) 0.090(3) Uani 0.7213(18) 1 d . U P B 1
I2' I 1.0538(3) 0.91227(12) 0.15906(9) 0.0633(6) Uani 0.2787(18) 1 d . U P B 2
C95' C 0.961(2) 0.8932(10) 0.3004(8) 0.065(5) Uani 0.2787(18) 1 d . U P B 2
O2' O 1.073(4) 0.8828(16) 0.2996(11) 0.094(10) Uani 0.2787(18) 1 d . U P B 2
Cl1 Cl 1.1990(7) 1.12251(18) 0.32493(15) 0.165(2) Uani 0.657(7) 1 d D U P C 1
Cl2 Cl 1.1591(7) 1.0693(2) 0.4349(2) 0.0790(10) Uani 0.657(7) 1 d D U P C 1
C201 C 1.196(3) 1.1398(6) 0.3922(4) 0.115(6) Uani 0.657(7) 1 d D U P C 1
Cl1' Cl 1.3097(7) 1.1475(3) 0.3459(3) 0.115(3) Uani 0.343(7) 1 d . U P C 2
Cl2' Cl 1.164(2) 1.0818(8) 0.4233(8) 0.182(6) Uani 0.343(7) 1 d . U P C 2
C202 C 1.147(6) 1.1395(15) 0.3934(12) 0.099(8) Uani 0.343(7) 1 d . U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C25 1.764(17) . ?
Co1 C5 2.079(3) . ?
Co1 C1 2.092(3) . ?
Co1 C4 2.096(3) . ?
Co1 C2 2.120(3) . ?
Co1 C3 2.125(3) . ?
Co1 S1 2.2617(12) . ?
Co1 S2 2.2678(12) . ?
Co1 I1' 2.5749(17) . ?
Co2 C25' 1.716(14) . ?
Co2 C15 2.089(3) . ?
Co2 C11 2.097(4) . ?
Co2 C14 2.104(4) . ?
Co2 C12 2.115(3) . ?
Co2 C13 2.120(3) . ?
Co2 S1 2.2604(13) . ?
Co2 S2 2.2698(12) . ?
Co2 I1 2.643(2) . ?
Co4 C95' 1.64(2) . ?
Co4 C85 2.088(3) . ?
Co4 C81 2.089(3) . ?
Co4 C84 2.101(3) . ?
Co4 C82 2.104(3) . ?
Co4 C83 2.111(3) . ?
Co4 S4 2.2532(12) . ?
Co4 S3 2.2616(12) . ?
Co4 I2 2.6366(12) . ?
Co3 C95 1.752(8) . ?
Co3 C73 2.101(3) . ?
Co3 C72 2.101(3) . ?
Co3 C74 2.103(3) . ?
Co3 C71 2.104(3) . ?
Co3 C75 2.106(3) . ?
Co3 S3 2.2493(12) . ?
Co3 S4 2.2495(13) . ?
Co3 I2' 2.630(3) . ?
S1 C21 1.830(6) . ?
S2 C23 1.830(5) . ?
S4 C91 1.814(6) . ?
S3 C93 1.828(5) . ?
C1 C5 1.438(2) . ?
C1 C2 1.439(2) . ?
C1 C6 1.509(6) . ?
C2 C3 1.439(2) . ?
C2 C7 1.469(6) . ?
C3 C8 1.465(6) . ?
C3 C4 1.507(3) . ?
C4 C5 1.279(2) . ?
C4 C9 1.546(6) . ?
C5 C10 1.499(6) . ?
C11 C12 1.413(3) . ?
C11 C15 1.413(3) . ?
C11 C16 1.507(7) . ?
C12 C13 1.413(3) . ?
C12 C17 1.487(6) . ?
C13 C14 1.412(3) . ?
C13 C18 1.496(6) . ?
C14 C15 1.413(3) . ?
C14 C19 1.499(7) . ?
C15 C20 1.508(7) . ?
C21 C22 1.338(9) . ?
C23 C24 1.466(8) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 B1 1.683(5) . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 B1 1.700(5) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 B1 1.696(5) . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 B1 1.676(5) . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C81 C85 1.412(2) . ?
C81 C82 1.414(2) . ?
C81 C86 1.485(6) . ?
C82 C83 1.413(2) . ?
C82 C87 1.503(6) . ?
C83 C84 1.412(2) . ?
C83 C88 1.506(6) . ?
C84 C85 1.412(2) . ?
C84 C89 1.497(6) . ?
C85 C90 1.499(7) . ?
C71 C75 1.417(2) . ?
C71 C72 1.417(2) . ?
C71 C76 1.504(6) . ?
C72 C73 1.418(2) . ?
C72 C77 1.514(7) . ?
C73 C74 1.416(2) . ?
C73 C78 1.496(6) . ?
C74 C75 1.417(2) . ?
C74 C79 1.492(7) . ?
C75 C80 1.507(6) . ?
C91 C92 1.362(9) . ?
C93 C94 1.370(10) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 B2 1.653(7) . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 B2 1.685(6) . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 B2 1.669(6) . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
B2 C111 1.666(6) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C25 O1 1.15(3) . ?
C25' O1' 1.09(2) . ?
C95 O2 1.143(12) . ?
C95' O2' 1.00(3) . ?
Cl1 C201 1.800(10) . ?
Cl2 C201 1.800(10) . ?
Cl1' C202 1.73(4) . ?
Cl2' C202 1.41(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Co1 C5 124.8(4) . . ?
C25 Co1 C1 152.7(4) . . ?
C5 Co1 C1 40.33(7) . . ?
C25 Co1 C4 93.0(4) . . ?
C5 Co1 C4 35.67(7) . . ?
C1 Co1 C4 63.59(11) . . ?
C25 Co1 C2 119.4(4) . . ?
C5 Co1 C2 67.32(11) . . ?
C1 Co1 C2 39.94(7) . . ?
C4 Co1 C2 65.93(11) . . ?
C25 Co1 C3 86.2(4) . . ?
C5 Co1 C3 67.25(11) . . ?
C1 Co1 C3 67.01(11) . . ?
C4 Co1 C3 41.84(7) . . ?
C2 Co1 C3 39.63(7) . . ?
C25 Co1 S1 98.4(4) . . ?
C5 Co1 S1 91.15(10) . . ?
C1 Co1 S1 103.96(10) . . ?
C4 Co1 S1 114.00(10) . . ?
C2 Co1 S1 142.26(10) . . ?
C3 Co1 S1 155.81(10) . . ?
C25 Co1 S2 100.9(4) . . ?
C5 Co1 S2 134.29(10) . . ?
C1 Co1 S2 98.23(10) . . ?
C4 Co1 S2 158.46(10) . . ?
C2 Co1 S2 92.80(10) . . ?
C3 Co1 S2 122.32(10) . . ?
S1 Co1 S2 80.33(4) . . ?
C5 Co1 I1' 127.10(10) . . ?
C1 Co1 I1' 156.17(10) . . ?
C4 Co1 I1' 96.06(10) . . ?
C2 Co1 I1' 122.24(10) . . ?
C3 Co1 I1' 89.66(10) . . ?
S1 Co1 I1' 95.49(5) . . ?
S2 Co1 I1' 98.50(5) . . ?
C25' Co2 C15 122.4(4) . . ?
C25' Co2 C11 154.2(3) . . ?
C15 Co2 C11 39.47(8) . . ?
C25' Co2 C14 89.2(3) . . ?
C15 Co2 C14 39.37(8) . . ?
C11 Co2 C14 65.93(12) . . ?
C25' Co2 C12 125.0(4) . . ?
C15 Co2 C12 65.88(12) . . ?
C11 Co2 C12 39.19(8) . . ?
C14 Co2 C12 65.60(11) . . ?
C25' Co2 C13 90.8(4) . . ?
C15 Co2 C13 65.78(12) . . ?
C11 Co2 C13 65.65(11) . . ?
C14 Co2 C13 39.06(8) . . ?
C12 Co2 C13 38.98(7) . . ?
C25' Co2 S1 100.7(4) . . ?
C15 Co2 S1 90.90(11) . . ?
C11 Co2 S1 98.05(10) . . ?
C14 Co2 S1 120.08(12) . . ?
C12 Co2 S1 134.22(10) . . ?
C13 Co2 S1 156.59(11) . . ?
C25' Co2 S2 98.6(3) . . ?
C15 Co2 S2 139.03(15) . . ?
C11 Co2 S2 101.92(13) . . ?
C14 Co2 S2 156.56(11) . . ?
C12 Co2 S2 92.13(10) . . ?
C13 Co2 S2 118.28(11) . . ?
S1 Co2 S2 80.31(4) . . ?
C15 Co2 I1 125.08(15) . . ?
C11 Co2 I1 158.41(12) . . ?
C14 Co2 I1 93.09(13) . . ?
C12 Co2 I1 128.74(11) . . ?
C13 Co2 I1 95.11(11) . . ?
S1 Co2 I1 97.01(6) . . ?
S2 Co2 I1 95.79(6) . . ?
C95' Co4 C85 121.6(7) . . ?
C95' Co4 C81 151.2(7) . . ?
C85 Co4 C81 39.53(7) . . ?
C95' Co4 C84 87.0(7) . . ?
C85 Co4 C84 39.40(7) . . ?
C81 Co4 C84 66.11(11) . . ?
C95' Co4 C82 120.9(7) . . ?
C85 Co4 C82 66.10(11) . . ?
C81 Co4 C82 39.41(7) . . ?
C84 Co4 C82 65.85(11) . . ?
C95' Co4 C83 86.8(7) . . ?
C85 Co4 C83 65.94(11) . . ?
C81 Co4 C83 65.94(11) . . ?
C84 Co4 C83 39.16(7) . . ?
C82 Co4 C83 39.16(7) . . ?
C95' Co4 S4 102.7(7) . . ?
C85 Co4 S4 135.69(11) . . ?
C81 Co4 S4 99.49(10) . . ?
C84 Co4 S4 158.08(10) . . ?
C82 Co4 S4 92.45(10) . . ?
C83 Co4 S4 120.84(11) . . ?
C95' Co4 S3 101.8(7) . . ?
C85 Co4 S3 90.06(10) . . ?
C81 Co4 S3 99.84(9) . . ?
C84 Co4 S3 117.37(11) . . ?
C82 Co4 S3 137.12(10) . . ?
C83 Co4 S3 155.23(11) . . ?
S4 Co4 S3 80.24(4) . . ?
C85 Co4 I2 128.03(11) . . ?
C81 Co4 I2 158.32(9) . . ?
C84 Co4 I2 94.31(11) . . ?
C82 Co4 I2 125.35(10) . . ?
C83 Co4 I2 93.14(10) . . ?
S4 Co4 I2 96.19(4) . . ?
S3 Co4 I2 97.50(4) . . ?
C95 Co3 C73 153.6(2) . . ?
C95 Co3 C72 125.1(2) . . ?
C73 Co3 C72 39.44(7) . . ?
C95 Co3 C74 121.4(3) . . ?
C73 Co3 C74 39.37(7) . . ?
C72 Co3 C74 66.08(11) . . ?
C95 Co3 C71 90.2(2) . . ?
C73 Co3 C71 66.09(11) . . ?
C72 Co3 C71 39.38(7) . . ?
C74 Co3 C71 66.03(11) . . ?
C95 Co3 C75 88.3(2) . . ?
C73 Co3 C75 66.05(11) . . ?
C72 Co3 C75 66.04(11) . . ?
C74 Co3 C75 39.35(7) . . ?
C71 Co3 C75 39.33(7) . . ?
C95 Co3 S3 97.9(2) . . ?
C73 Co3 S3 100.83(10) . . ?
C72 Co3 S3 136.99(11) . . ?
C74 Co3 S3 93.14(10) . . ?
C71 Co3 S3 158.78(11) . . ?
C75 Co3 S3 120.97(11) . . ?
C95 Co3 S4 101.1(2) . . ?
C73 Co3 S4 100.24(11) . . ?
C72 Co3 S4 90.23(10) . . ?
C74 Co3 S4 137.49(11) . . ?
C71 Co3 S4 117.17(11) . . ?
C75 Co3 S4 155.37(10) . . ?
S3 Co3 S4 80.58(4) . . ?
C73 Co3 I2' 159.89(10) . . ?
C72 Co3 I2' 125.86(12) . . ?
C74 Co3 I2' 130.13(12) . . ?
C71 Co3 I2' 94.24(11) . . ?
C75 Co3 I2' 96.34(11) . . ?
S3 Co3 I2' 96.62(6) . . ?
S4 Co3 I2' 92.37(6) . . ?
C21 S1 Co2 110.7(2) . . ?
C21 S1 Co1 111.9(3) . . ?
Co2 S1 Co1 97.71(5) . . ?
C23 S2 Co1 108.58(18) . . ?
C23 S2 Co2 113.16(19) . . ?
Co1 S2 Co2 97.26(5) . . ?
C91 S4 Co3 105.4(3) . . ?
C91 S4 Co4 114.7(2) . . ?
Co3 S4 Co4 97.84(5) . . ?
C93 S3 Co3 111.4(2) . . ?
C93 S3 Co4 109.9(2) . . ?
Co3 S3 Co4 97.60(5) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 127.6(4) . . ?
C2 C1 C6 124.2(4) . . ?
C5 C1 Co1 69.34(12) . . ?
C2 C1 Co1 71.08(12) . . ?
C6 C1 Co1 128.7(3) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 126.7(4) . . ?
C3 C2 C7 125.1(4) . . ?
C1 C2 Co1 68.98(12) . . ?
C3 C2 Co1 70.39(12) . . ?
C7 C2 Co1 129.9(3) . . ?
C2 C3 C8 127.8(4) . . ?
C2 C3 C4 102.2 . . ?
C8 C3 C4 129.1(4) . . ?
C2 C3 Co1 69.99(12) . . ?
C8 C3 Co1 132.6(3) . . ?
C4 C3 Co1 68.03(12) . . ?
C5 C4 C3 113.1 . . ?
C5 C4 C9 127.7(3) . . ?
C3 C4 C9 119.1(3) . . ?
C5 C4 Co1 71.44(12) . . ?
C3 C4 Co1 70.13(12) . . ?
C9 C4 Co1 127.2(3) . . ?
C4 C5 C1 108.5 . . ?
C4 C5 C10 127.8(3) . . ?
C1 C5 C10 122.9(3) . . ?
C4 C5 Co1 72.89(12) . . ?
C1 C5 Co1 70.33(13) . . ?
C10 C5 Co1 131.0(3) . . ?
C12 C11 C15 108.0 . . ?
C12 C11 C16 123.2(5) . . ?
C15 C11 C16 128.7(5) . . ?
C12 C11 Co2 71.13(13) . . ?
C15 C11 Co2 70.00(13) . . ?
C16 C11 Co2 126.7(3) . . ?
C11 C12 C13 108.0 . . ?
C11 C12 C17 125.6(4) . . ?
C13 C12 C17 125.8(4) . . ?
C11 C12 Co2 69.68(13) . . ?
C13 C12 Co2 70.67(13) . . ?
C17 C12 Co2 131.9(3) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 C18 125.5(4) . . ?
C12 C13 C18 126.2(4) . . ?
C14 C13 Co2 69.87(13) . . ?
C12 C13 Co2 70.36(13) . . ?
C18 C13 Co2 130.2(3) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 C19 125.3(5) . . ?
C15 C14 C19 126.3(5) . . ?
C13 C14 Co2 71.06(13) . . ?
C15 C14 Co2 69.76(13) . . ?
C19 C14 Co2 130.2(3) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 C20 125.6(6) . . ?
C11 C15 C20 126.0(6) . . ?
C14 C15 Co2 70.87(13) . . ?
C11 C15 Co2 70.54(13) . . ?
C20 C15 Co2 129.8(3) . . ?
C22 C21 S1 120.0(6) . . ?
C24 C23 S2 113.9(4) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 B1 121.8(2) . . ?
C36 C31 B1 118.1(2) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 121.8(2) . . ?
C46 C41 B1 118.2(2) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 B1 122.0(2) . . ?
C56 C51 B1 118.0(2) . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C51 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B1 118.4(2) . . ?
C66 C61 B1 121.6(2) . . ?
C63 C62 C61 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C85 C81 C82 108.0 . . ?
C85 C81 C86 126.3(4) . . ?
C82 C81 C86 125.6(4) . . ?
C85 C81 Co4 70.20(12) . . ?
C82 C81 Co4 70.87(13) . . ?
C86 C81 Co4 128.1(3) . . ?
C83 C82 C81 108.0 . . ?
C83 C82 C87 126.3(4) . . ?
C81 C82 C87 125.1(4) . . ?
C83 C82 Co4 70.71(12) . . ?
C81 C82 Co4 69.72(12) . . ?
C87 C82 Co4 132.3(3) . . ?
C84 C83 C82 108.0 . . ?
C84 C83 C88 126.9(4) . . ?
C82 C83 C88 124.9(4) . . ?
C84 C83 Co4 70.04(12) . . ?
C82 C83 Co4 70.13(12) . . ?
C88 C83 Co4 129.2(3) . . ?
C83 C84 C85 108.0 . . ?
C83 C84 C89 126.5(5) . . ?
C85 C84 C89 125.3(5) . . ?
C83 C84 Co4 70.80(12) . . ?
C85 C84 Co4 69.78(12) . . ?
C89 C84 Co4 128.6(3) . . ?
C84 C85 C81 108.0 . . ?
C84 C85 C90 126.5(4) . . ?
C81 C85 C90 125.1(4) . . ?
C84 C85 Co4 70.82(12) . . ?
C81 C85 Co4 70.27(12) . . ?
C90 C85 Co4 129.4(3) . . ?
C75 C71 C72 108.0 . . ?
C75 C71 C76 126.4(4) . . ?
C72 C71 C76 125.4(4) . . ?
C75 C71 Co3 70.38(13) . . ?
C72 C71 Co3 70.20(12) . . ?
C76 C71 Co3 128.5(3) . . ?
C71 C72 C73 108.0 . . ?
C71 C72 C77 125.2(4) . . ?
C73 C72 C77 126.5(4) . . ?
C71 C72 Co3 70.42(12) . . ?
C73 C72 Co3 70.25(12) . . ?
C77 C72 Co3 130.0(3) . . ?
C74 C73 C72 108.0 . . ?
C74 C73 C78 125.6(4) . . ?
C72 C73 C78 126.3(4) . . ?
C74 C73 Co3 70.40(13) . . ?
C72 C73 Co3 70.32(13) . . ?
C78 C73 Co3 128.4(3) . . ?
C73 C74 C75 108.0 . . ?
C73 C74 C79 126.0(4) . . ?
C75 C74 C79 125.4(4) . . ?
C73 C74 Co3 70.23(12) . . ?
C75 C74 Co3 70.43(12) . . ?
C79 C74 Co3 132.0(3) . . ?
C74 C75 C71 108.0 . . ?
C74 C75 C80 126.0(4) . . ?
C71 C75 C80 125.9(4) . . ?
C74 C75 Co3 70.22(12) . . ?
C71 C75 Co3 70.28(13) . . ?
C80 C75 Co3 128.9(3) . . ?
C92 C91 S4 115.7(6) . . ?
C94 C93 S3 115.7(5) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 B2 121.3(3) . . ?
C106 C101 B2 118.4(3) . . ?
C101 C102 C103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 B2 118.3(3) . . ?
C126 C121 B2 121.4(3) . . ?
C121 C122 C123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C123 C124 C125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C125 C126 C121 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 B2 120.0(3) . . ?
C136 C131 B2 119.6(3) . . ?
C133 C132 C131 120.0 . . ?
C134 C133 C132 120.0 . . ?
C133 C134 C135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C135 C136 C131 120.0 . . ?
C61 B1 C31 109.4(3) . . ?
C61 B1 C51 108.0(3) . . ?
C31 B1 C51 111.5(3) . . ?
C61 B1 C41 111.6(3) . . ?
C31 B1 C41 106.4(3) . . ?
C51 B1 C41 109.9(3) . . ?
C101 B2 C131 101.8(3) . . ?
C101 B2 C111 115.1(4) . . ?
C131 B2 C111 112.2(4) . . ?
C101 B2 C121 113.0(4) . . ?
C131 B2 C121 112.6(4) . . ?
C111 B2 C121 102.5(3) . . ?
C112 C111 C116 120.0 . . ?
C112 C111 B2 118.2(3) . . ?
C116 C111 B2 121.6(3) . . ?
C113 C112 C111 120.0 . . ?
C112 C113 C114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C114 C115 C116 120.0 . . ?
C115 C116 C111 120.0 . . ?
O1 C25 Co1 170.1(15) . . ?
O1' C25' Co2 170.5(14) . . ?
O2 C95 Co3 172.2(8) . . ?
O2' C95' Co4 170(3) . . ?
Cl1 C201 Cl2 107.2(7) . . ?
Cl2' C202 Cl1' 107(3) . . ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -0.731
_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1551841'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H62 B Co2 N3 S2'
_chemical_formula_weight         873.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

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

_cell_length_a                   9.675(3)
_cell_length_b                   17.641(5)
_cell_length_c                   26.834(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4580(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.33

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   0.5153
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.851
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25793
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4128
_reflns_number_gt                3183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+3.8712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4128
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5972(5) 0.2500 0.5000 0.0426(11) Uani 1 2 d S T P . .
Co1 Co 0.87317(5) -0.05165(2) 0.69135(2) 0.04076(18) Uani 1 1 d . . . . .
S1 S 1.03187(13) -0.07177(7) 0.7500 0.0515(3) Uani 1 2 d S T P . .
S2 S 0.76167(12) 0.01437(7) 0.7500 0.0481(3) Uani 1 2 d S T P . .
N1 N 0.7782(4) -0.14242(17) 0.70888(10) 0.0637(9) Uani 1 1 d . . . . .
H1A H 0.7531 -0.1681 0.6832 0.076 Uiso 1 1 calc R U . . .
N2 N 0.7427(6) -0.1745(3) 0.7500 0.0731(15) Uani 1 2 d S T P . .
C1 C 0.9328(4) 0.04137(14) 0.64910(9) 0.0712(12) Uani 1 1 d G . . . .
C2 C 0.8035(3) 0.01568(17) 0.63367(10) 0.0698(12) Uani 1 1 d G . . . .
C3 C 0.8182(3) -0.05882(17) 0.61721(9) 0.0638(11) Uani 1 1 d G . . . .
C4 C 0.9567(3) -0.07917(15) 0.62247(9) 0.0649(11) Uani 1 1 d G . . . .
C5 C 1.0275(3) -0.01725(18) 0.64218(9) 0.0675(11) Uani 1 1 d G . . . .
C6 C 0.9706(9) 0.1190(3) 0.6687(2) 0.160(4) Uani 1 1 d . . . . .
H6A H 1.0674 0.1204 0.6764 0.241 Uiso 1 1 calc R U . . .
H6B H 0.9501 0.1566 0.6439 0.241 Uiso 1 1 calc R U . . .
H6C H 0.9181 0.1294 0.6983 0.241 Uiso 1 1 calc R U . . .
C7 C 0.6755(7) 0.0631(5) 0.6307(2) 0.173(4) Uani 1 1 d . . . . .
H7A H 0.6000 0.0326 0.6191 0.259 Uiso 1 1 calc R U . . .
H7B H 0.6541 0.0828 0.6632 0.259 Uiso 1 1 calc R U . . .
H7C H 0.6904 0.1044 0.6081 0.259 Uiso 1 1 calc R U . . .
C8 C 0.7069(8) -0.1060(4) 0.59474(19) 0.173(4) Uani 1 1 d . . . . .
H8A H 0.6211 -0.0787 0.5957 0.260 Uiso 1 1 calc R U . . .
H8B H 0.7301 -0.1175 0.5608 0.260 Uiso 1 1 calc R U . . .
H8C H 0.6977 -0.1523 0.6133 0.260 Uiso 1 1 calc R U . . .
C9 C 1.0193(8) -0.1538(3) 0.60710(18) 0.141(3) Uani 1 1 d . . . . .
H9A H 0.9481 -0.1866 0.5947 0.211 Uiso 1 1 calc R U . . .
H9B H 1.0866 -0.1453 0.5814 0.211 Uiso 1 1 calc R U . . .
H9C H 1.0631 -0.1769 0.6354 0.211 Uiso 1 1 calc R U . . .
C10 C 1.1827(5) -0.0135(5) 0.6493(2) 0.144(3) Uani 1 1 d . . . . .
H10A H 1.2071 0.0347 0.6635 0.215 Uiso 1 1 calc R U . . .
H10B H 1.2115 -0.0533 0.6714 0.215 Uiso 1 1 calc R U . . .
H10C H 1.2277 -0.0194 0.6177 0.215 Uiso 1 1 calc R U . . .
C11 C 1.0778(8) -0.1725(4) 0.7500 0.089(2) Uani 1 2 d S T P . .
H11A H 1.0387 -0.1962 0.7210 0.107 Uiso 1 1 d R U . . .
C12 C 1.2282(10) -0.1855(6) 0.7500 0.166(5) Uani 1 2 d S T P . .
H12A H 1.2489 -0.2387 0.7500 0.249 Uiso 1 2 d R U P . .
H12B H 1.2670 -0.1624 0.7208 0.249 Uiso 1 1 d R U . . .
C13 C 0.5808(6) -0.0139(5) 0.7500 0.087(2) Uani 1 2 d S T P . .
H13A H 0.5628 -0.0442 0.7790 0.105 Uiso 1 1 d R U . . .
C14 C 0.4827(7) 0.0526(6) 0.7500 0.123(3) Uani 1 2 d S T P . .
H14A H 0.3876 0.0370 0.7500 0.184 Uiso 1 2 d R U P . .
H14B H 0.5010 0.0824 0.7792 0.184 Uiso 1 1 d R U . . .
C21 C 0.5062(3) 0.23780(17) 0.55050(12) 0.0455(7) Uani 1 1 d . . . . .
C22 C 0.3814(4) 0.1980(2) 0.55022(15) 0.0613(10) Uani 1 1 d . . . . .
H22A H 0.3435 0.1836 0.5198 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3128(5) 0.1792(2) 0.59324(18) 0.0803(13) Uani 1 1 d . . . . .
H23A H 0.2300 0.1526 0.5913 0.096 Uiso 1 1 calc R U . . .
C24 C 0.3640(5) 0.1991(2) 0.63890(18) 0.0751(12) Uani 1 1 d . . . . .
H24A H 0.3172 0.1862 0.6680 0.090 Uiso 1 1 calc R U . . .
C25 C 0.4844(4) 0.2379(2) 0.64081(14) 0.0689(11) Uani 1 1 d . . . . .
H25A H 0.5206 0.2521 0.6715 0.083 Uiso 1 1 calc R U . . .
C26 C 0.5546(4) 0.2569(2) 0.59743(12) 0.0552(8) Uani 1 1 d . . . . .
H26A H 0.6374 0.2834 0.6000 0.066 Uiso 1 1 calc R U . . .
C31 C 0.6889(3) 0.17207(19) 0.49817(11) 0.0473(8) Uani 1 1 d . . . . .
C32 C 0.6338(4) 0.1063(2) 0.47910(14) 0.0580(9) Uani 1 1 d . . . . .
H32A H 0.5482 0.1087 0.4634 0.070 Uiso 1 1 calc R U . . .
C33 C 0.6996(5) 0.0366(2) 0.48211(16) 0.0741(12) Uani 1 1 d . . . . .
H33A H 0.6584 -0.0067 0.4690 0.089 Uiso 1 1 calc R U . . .
C34 C 0.8269(5) 0.0327(3) 0.50483(17) 0.0807(14) Uani 1 1 d . . . . .
H34A H 0.8730 -0.0134 0.5070 0.097 Uiso 1 1 calc R U . . .
C35 C 0.8848(4) 0.0962(3) 0.52399(15) 0.0725(12) Uani 1 1 d . . . . .
H35A H 0.9709 0.0934 0.5393 0.087 Uiso 1 1 calc R U . . .
C36 C 0.8183(4) 0.1648(2) 0.52103(13) 0.0599(9) Uani 1 1 d . . . . .
H36A H 0.8602 0.2075 0.5346 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C21 1.630(4) . ?
B1 C21 1.630(4) 4_556 ?
B1 C31 1.637(4) 4_556 ?
B1 C31 1.637(4) . ?
Co1 N1 1.905(3) . ?
Co1 C3 2.063(3) . ?
Co1 C2 2.064(3) . ?
Co1 C4 2.075(3) . ?
Co1 C1 2.076(3) . ?
Co1 C5 2.083(3) . ?
Co1 S1 2.2272(11) . ?
Co1 S2 2.2353(10) . ?
S1 C11 1.832(6) . ?
S1 Co1 2.2272(10) 6_557 ?
S2 C13 1.820(6) . ?
S2 Co1 2.2353(10) 6_557 ?
N1 N2 1.286(3) . ?
N2 N1 1.286(3) 6_557 ?
C1 C2 1.3937(19) . ?
C1 C5 1.3938(18) . ?
C1 C6 1.513(5) . ?
C2 C3 1.3938(19) . ?
C2 C7 1.496(6) . ?
C3 C4 1.3937(19) . ?
C3 C8 1.489(5) . ?
C4 C5 1.3937(19) . ?
C4 C9 1.506(6) . ?
C5 C10 1.515(6) . ?
C11 C12 1.473(11) . ?
C13 C14 1.509(10) . ?
C21 C26 1.385(5) . ?
C21 C22 1.397(5) . ?
C22 C23 1.372(6) . ?
C23 C24 1.367(7) . ?
C24 C25 1.352(6) . ?
C25 C26 1.389(5) . ?
C31 C32 1.375(5) . ?
C31 C36 1.400(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.376(7) . ?
C34 C35 1.355(7) . ?
C35 C36 1.372(6) . ?

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
C21 B1 C21 114.6(4) . 4_556 ?
C21 B1 C31 112.25(16) . 4_556 ?
C21 B1 C31 101.93(15) 4_556 4_556 ?
C21 B1 C31 101.93(15) . . ?
C21 B1 C31 112.24(16) 4_556 . ?
C31 B1 C31 114.4(4) 4_556 . ?
N1 Co1 C3 93.57(11) . . ?
N1 Co1 C2 120.75(14) . . ?
C3 Co1 C2 39.47(6) . . ?
N1 Co1 C4 102.18(12) . . ?
C3 Co1 C4 39.36(6) . . ?
C2 Co1 C4 66.03(8) . . ?
N1 Co1 C1 158.92(12) . . ?
C3 Co1 C1 66.02(8) . . ?
C2 Co1 C1 39.34(6) . . ?
C4 Co1 C1 65.81(8) . . ?
N1 Co1 C5 138.32(13) . . ?
C3 Co1 C5 65.89(8) . . ?
C2 Co1 C5 65.88(8) . . ?
C4 Co1 C5 39.17(5) . . ?
C1 Co1 C5 39.16(5) . . ?
N1 Co1 S1 91.38(10) . . ?
C3 Co1 S1 148.13(9) . . ?
C2 Co1 S1 147.86(10) . . ?
C4 Co1 S1 108.89(9) . . ?
C1 Co1 S1 108.67(10) . . ?
C5 Co1 S1 90.00(8) . . ?
N1 Co1 S2 91.80(10) . . ?
C3 Co1 S2 125.91(9) . . ?
C2 Co1 S2 94.05(8) . . ?
C4 Co1 S2 159.56(8) . . ?
C1 Co1 S2 96.13(9) . . ?
C5 Co1 S2 129.81(10) . . ?
S1 Co1 S2 85.31(4) . . ?
C11 S1 Co1 108.77(18) . 6_557 ?
C11 S1 Co1 108.77(18) . . ?
Co1 S1 Co1 89.92(5) 6_557 . ?
C13 S2 Co1 108.74(18) . 6_557 ?
C13 S2 Co1 108.74(18) . . ?
Co1 S2 Co1 89.51(5) 6_557 . ?
N2 N1 Co1 135.2(2) . . ?
N1 N2 N1 118.1(4) 6_557 . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 127.9(4) . . ?
C5 C1 C6 124.0(4) . . ?
C2 C1 Co1 69.86(10) . . ?
C5 C1 Co1 70.68(10) . . ?
C6 C1 Co1 126.4(3) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 125.2(5) . . ?
C3 C2 C7 126.5(5) . . ?
C1 C2 Co1 70.80(10) . . ?
C3 C2 Co1 70.23(10) . . ?
C7 C2 Co1 129.2(3) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 126.3(4) . . ?
C2 C3 C8 125.6(4) . . ?
C4 C3 Co1 70.77(10) . . ?
C2 C3 Co1 70.30(10) . . ?
C8 C3 Co1 127.7(2) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C9 126.2(4) . . ?
C3 C4 C9 125.7(4) . . ?
C5 C4 Co1 70.73(10) . . ?
C3 C4 Co1 69.87(10) . . ?
C9 C4 Co1 127.2(2) . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C10 124.7(4) . . ?
C1 C5 C10 127.0(4) . . ?
C4 C5 Co1 70.11(10) . . ?
C1 C5 Co1 70.16(10) . . ?
C10 C5 Co1 130.0(2) . . ?
C12 C11 S1 113.0(7) . . ?
C14 C13 S2 113.1(6) . . ?
C26 C21 C22 114.8(3) . . ?
C26 C21 B1 122.8(3) . . ?
C22 C21 B1 121.9(3) . . ?
C23 C22 C21 122.3(4) . . ?
C22 C23 C24 121.1(4) . . ?
C25 C24 C23 118.4(4) . . ?
C24 C25 C26 120.8(4) . . ?
C21 C26 C25 122.6(4) . . ?
C32 C31 C36 115.6(3) . . ?
C32 C31 B1 120.7(3) . . ?
C36 C31 B1 123.3(3) . . ?
C31 C32 C33 123.3(4) . . ?
C34 C33 C32 118.7(4) . . ?
C35 C34 C33 119.8(4) . . ?
C34 C35 C36 120.8(4) . . ?
C35 C36 C31 121.7(4) . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_0
_database_code_depnum_ccdc_archive 'CCDC 1551865'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H46 Co2 F12 N2 P2 S2'
_chemical_formula_weight         882.59

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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.185(2)
_cell_length_b                   11.4028(13)
_cell_length_c                   16.908(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.636(2)
_cell_angle_gamma                90
_cell_volume                     3646.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2452
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.79

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   0.6180
_exptl_transmission_factor_max   0.7450
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.197
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_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            10027
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3222
_reflns_number_gt                2603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker 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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+7.2582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3222
_refine_ls_number_parameters     265
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.91730(15) 1.3220(3) 1.25351(17) 0.0270(7) Uani 1 1 d . . . . .
S1 S 0.99094(4) 1.12794(7) 1.16134(5) 0.0208(2) Uani 1 1 d . . . . .
Co1 Co 0.91170(2) 1.15476(4) 1.24459(3) 0.01990(16) Uani 1 1 d . . . . .
C1 C 0.80798(13) 1.1652(2) 1.26883(14) 0.0296(8) Uani 1 1 d G . . . .
C2 C 0.80632(13) 1.1404(2) 1.18585(14) 0.0298(8) Uani 1 1 d G . . . .
C3 C 0.84329(13) 1.0330(2) 1.18002(13) 0.0286(8) Uani 1 1 d G . . . .
C4 C 0.86782(13) 0.9915(2) 1.25942(14) 0.0260(8) Uani 1 1 d G . . . .
C5 C 0.84598(13) 1.0732(2) 1.31429(13) 0.0273(8) Uani 1 1 d G . . . .
C6 C 0.7738(2) 1.2668(4) 1.3031(3) 0.0431(10) Uani 1 1 d . . . . .
H6A H 0.7831 1.2625 1.3606 0.065 Uiso 1 1 calc R U . . .
H6B H 0.7925 1.3387 1.2859 0.065 Uiso 1 1 calc R U . . .
H6C H 0.7236 1.2643 1.2847 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7701(2) 1.2139(4) 1.1171(3) 0.0444(11) Uani 1 1 d . . . . .
H7A H 0.7766 1.1786 1.0673 0.067 Uiso 1 1 calc R U . . .
H7B H 0.7205 1.2186 1.1194 0.067 Uiso 1 1 calc R U . . .
H7C H 0.7901 1.2912 1.1209 0.067 Uiso 1 1 calc R U . . .
C8 C 0.8487(2) 0.9689(3) 1.1045(2) 0.0372(9) Uani 1 1 d . . . . .
H8A H 0.8764 0.8992 1.1169 0.056 Uiso 1 1 calc R U . . .
H8B H 0.8022 0.9479 1.0778 0.056 Uiso 1 1 calc R U . . .
H8C H 0.8709 1.0184 1.0701 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9077(2) 0.8803(3) 1.2825(3) 0.0356(9) Uani 1 1 d . . . . .
H9A H 0.9162 0.8404 1.2350 0.053 Uiso 1 1 calc R U . . .
H9B H 0.9521 0.8985 1.3157 0.053 Uiso 1 1 calc R U . . .
H9C H 0.8805 0.8307 1.3116 0.053 Uiso 1 1 calc R U . . .
C10 C 0.8559(2) 1.0595(4) 1.4036(2) 0.0373(9) Uani 1 1 d . . . . .
H10A H 0.8366 1.1265 1.4267 0.056 Uiso 1 1 calc R U . . .
H10B H 0.8320 0.9899 1.4167 0.056 Uiso 1 1 calc R U . . .
H10C H 0.9054 1.0533 1.4247 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9869(2) 1.2498(3) 1.0898(2) 0.0320(9) Uani 1 1 d . . . . .
H11A H 0.9649 1.3169 1.1110 0.038 Uiso 1 1 calc R U . . .
H11B H 1.0346 1.2721 1.0842 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9461(3) 1.2190(4) 1.0088(2) 0.0530(13) Uani 1 1 d . . . . .
H12A H 0.9454 1.2852 0.9735 0.079 Uiso 1 1 calc R U . . .
H12B H 0.9683 1.1537 0.9871 0.079 Uiso 1 1 calc R U . . .
H12C H 0.8985 1.1985 1.0139 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9152(2) 1.4170(3) 1.2729(2) 0.0345(9) Uani 1 1 d . . . . .
C14 C 0.9126(3) 1.5370(4) 1.3017(3) 0.0552(13) Uani 1 1 d . . . . .
H14A H 0.9153 1.5906 1.2586 0.083 Uiso 1 1 calc R U . . .
H14B H 0.9516 1.5504 1.3443 0.083 Uiso 1 1 calc R U . . .
H14C H 0.8690 1.5492 1.3214 0.083 Uiso 1 1 calc R U . . .
P1 P 0.86460(6) 1.41996(10) 1.55326(7) 0.0418(3) Uani 1 1 d . U . . .
F1 F 0.8294(5) 1.5342(7) 1.5157(7) 0.132(3) Uani 0.642(8) 1 d . U P A 1
F2 F 0.8981(4) 1.3977(11) 1.4821(4) 0.132(3) Uani 0.642(8) 1 d . U P A 1
F3 F 0.8971(8) 1.3126(8) 1.5984(10) 0.153(6) Uani 0.642(8) 1 d . U P A 1
F4 F 0.8230(3) 1.4548(10) 1.6277(4) 0.118(3) Uani 0.642(8) 1 d . U P A 1
F5 F 0.7964(5) 1.3492(10) 1.5163(5) 0.108(3) Uani 0.642(8) 1 d . U P A 1
F6 F 0.9290(3) 1.4876(6) 1.6010(5) 0.090(2) Uani 0.642(8) 1 d . U P A 1
F1' F 0.8380(10) 1.4774(18) 1.4712(10) 0.137(6) Uani 0.358(8) 1 d . U P A 2
F2' F 0.8862(8) 1.3025(11) 1.5117(11) 0.111(4) Uani 0.358(8) 1 d . U P A 2
F3' F 0.8881(17) 1.3503(19) 1.6292(10) 0.128(7) Uani 0.358(8) 1 d . U P A 2
F4' F 0.8540(10) 1.5260(12) 1.5966(11) 0.134(6) Uani 0.358(8) 1 d . U P A 2
F5' F 0.7962(9) 1.3648(17) 1.5578(14) 0.122(6) Uani 0.358(8) 1 d . U P A 2
F6' F 0.9401(6) 1.4666(11) 1.5348(14) 0.121(5) Uani 0.358(8) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C13 1.135(5) . ?
N1 Co1 1.914(3) . ?
S1 C11 1.835(4) . ?
S1 Co1 2.2588(9) . ?
S1 Co1 2.2623(9) 2_757 ?
Co1 C4 2.075(2) . ?
Co1 C5 2.083(3) . ?
Co1 C3 2.089(3) . ?
Co1 C1 2.101(3) . ?
Co1 C2 2.104(3) . ?
Co1 S1 2.2623(9) 2_757 ?
C1 C2 1.4264(18) . ?
C1 C5 1.4266(18) . ?
C1 C6 1.495(4) . ?
C2 C3 1.4266(18) . ?
C2 C7 1.505(4) . ?
C3 C4 1.4267(18) . ?
C3 C8 1.490(4) . ?
C4 C5 1.4265(18) . ?
C4 C9 1.499(4) . ?
C5 C10 1.498(4) . ?
C11 C12 1.503(5) . ?
C13 C14 1.456(6) . ?
P1 F4' 1.445(9) . ?
P1 F5' 1.468(14) . ?
P1 F2 1.478(6) . ?
P1 F3' 1.513(19) . ?
P1 F3 1.520(10) . ?
P1 F1' 1.542(13) . ?
P1 F1 1.553(6) . ?
P1 F6 1.562(5) . ?
P1 F5 1.574(8) . ?
P1 F2' 1.599(10) . ?
P1 F6' 1.622(11) . ?
P1 F4 1.648(6) . ?

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
C13 N1 Co1 165.9(3) . . ?
C11 S1 Co1 110.46(13) . . ?
C11 S1 Co1 107.42(12) . 2_757 ?
Co1 S1 Co1 96.10(4) . 2_757 ?
N1 Co1 C4 154.48(11) . . ?
N1 Co1 C5 115.54(11) . . ?
C4 Co1 C5 40.12(5) . . ?
N1 Co1 C3 136.51(11) . . ?
C4 Co1 C3 40.07(5) . . ?
C5 Co1 C3 67.18(8) . . ?
N1 Co1 C1 88.31(11) . . ?
C4 Co1 C1 67.10(8) . . ?
C5 Co1 C1 39.87(5) . . ?
C3 Co1 C1 66.86(8) . . ?
N1 Co1 C2 98.73(11) . . ?
C4 Co1 C2 67.04(8) . . ?
C5 Co1 C2 66.89(8) . . ?
C3 Co1 C2 39.78(5) . . ?
C1 Co1 C2 39.66(5) . . ?
N1 Co1 S1 98.58(9) . . ?
C4 Co1 S1 106.42(7) . . ?
C5 Co1 S1 145.71(7) . . ?
C3 Co1 S1 90.79(7) . . ?
C1 Co1 S1 152.55(7) . . ?
C2 Co1 S1 112.89(7) . . ?
N1 Co1 S1 92.89(9) . 2_757 ?
C4 Co1 S1 95.60(7) . 2_757 ?
C5 Co1 S1 92.78(7) . 2_757 ?
C3 Co1 S1 130.56(7) . 2_757 ?
C1 Co1 S1 124.61(7) . 2_757 ?
C2 Co1 S1 159.42(7) . 2_757 ?
S1 Co1 S1 81.79(4) . 2_757 ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 126.6(2) . . ?
C5 C1 C6 125.4(2) . . ?
C2 C1 Co1 70.30(9) . . ?
C5 C1 Co1 69.40(9) . . ?
C6 C1 Co1 127.7(2) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 125.4(2) . . ?
C3 C2 C7 126.5(2) . . ?
C1 C2 Co1 70.05(9) . . ?
C3 C2 Co1 69.52(9) . . ?
C7 C2 Co1 127.1(2) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 C8 125.9(2) . . ?
C4 C3 C8 125.8(2) . . ?
C2 C3 Co1 70.70(9) . . ?
C4 C3 Co1 69.46(9) . . ?
C8 C3 Co1 130.3(2) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C9 125.2(2) . . ?
C3 C4 C9 126.8(2) . . ?
C5 C4 Co1 70.24(9) . . ?
C3 C4 Co1 70.47(9) . . ?
C9 C4 Co1 126.2(2) . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C10 125.9(2) . . ?
C1 C5 C10 125.9(2) . . ?
C4 C5 Co1 69.64(9) . . ?
C1 C5 Co1 70.73(9) . . ?
C10 C5 Co1 129.0(2) . . ?
C12 C11 S1 112.5(3) . . ?
N1 C13 C14 177.2(4) . . ?
F4' P1 F5' 97.4(10) . . ?
F4' P1 F3' 93.2(11) . . ?
F5' P1 F3' 82.7(15) . . ?
F2 P1 F3 94.2(7) . . ?
F4' P1 F1' 92.7(10) . . ?
F5' P1 F1' 93.7(11) . . ?
F3' P1 F1' 173.4(11) . . ?
F2 P1 F1 91.7(6) . . ?
F3 P1 F1 173.9(8) . . ?
F2 P1 F6 95.2(4) . . ?
F3 P1 F6 85.2(6) . . ?
F1 P1 F6 92.8(5) . . ?
F2 P1 F5 92.0(5) . . ?
F3 P1 F5 91.7(7) . . ?
F1 P1 F5 89.6(6) . . ?
F6 P1 F5 172.4(5) . . ?
F4' P1 F2' 172.8(10) . . ?
F5' P1 F2' 87.9(9) . . ?
F3' P1 F2' 82.6(9) . . ?
F1' P1 F2' 91.8(10) . . ?
F4' P1 F6' 91.7(10) . . ?
F5' P1 F6' 170.1(11) . . ?
F3' P1 F6' 100.8(14) . . ?
F1' P1 F6' 81.9(10) . . ?
F2' P1 F6' 83.4(7) . . ?
F2 P1 F4 174.6(5) . . ?
F3 P1 F4 91.2(7) . . ?
F1 P1 F4 83.0(5) . . ?
F6 P1 F4 85.9(4) . . ?
F5 P1 F4 87.2(4) . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1551839'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H60 B Co2 N3 S2'
_chemical_formula_weight         871.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   9.6350(6)
_cell_length_b                   32.469(2)
_cell_length_c                   14.6586(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.9523(14)
_cell_angle_gamma                90
_cell_volume                     4583.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.39

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   0.7060
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.850
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43897
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8080
_reflns_number_gt                6942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 124 40 ' '
2 0.000 0.500 0.500 124 40 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+6.9126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8080
_refine_ls_number_parameters     571
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B -0.0965(3) 0.12140(8) -0.35906(19) 0.0211(6) Uani 1 1 d . . . . .
Co2 Co 0.24704(3) 0.16687(2) 0.11885(2) 0.02170(10) Uani 1 1 d . . . . .
Co1 Co 0.39109(3) 0.11382(2) 0.24453(2) 0.02326(10) Uani 1 1 d . . . . .
S1 S 0.40289(15) 0.18560(4) 0.23487(9) 0.0241(4) Uani 0.4438(15) 1 d . U P A 1
S2 S 0.40509(15) 0.11864(4) 0.09588(10) 0.0262(4) Uani 0.4438(15) 1 d . U P A 1
C21 C 0.5667(6) 0.19889(19) 0.1825(5) 0.0335(14) Uani 0.4438(15) 1 d . U P A 1
H21A H 0.6285 0.1745 0.1834 0.040 Uiso 0.4438(15) 1 calc R U P A 1
H21B H 0.5482 0.2068 0.1180 0.040 Uiso 0.4438(15) 1 calc R U P A 1
C22 C 0.638(3) 0.2339(7) 0.2325(17) 0.071(6) Uani 0.4438(15) 1 d . U P A 1
H22A H 0.7252 0.2404 0.2032 0.107 Uiso 0.4438(15) 1 calc R U P A 1
H22B H 0.5774 0.2581 0.2307 0.107 Uiso 0.4438(15) 1 calc R U P A 1
H22C H 0.6576 0.2259 0.2961 0.107 Uiso 0.4438(15) 1 calc R U P A 1
C23 C 0.3190(9) 0.0735(2) 0.0482(5) 0.0443(17) Uani 0.4438(15) 1 d . U P A 1
H23A H 0.2983 0.0541 0.0981 0.053 Uiso 0.4438(15) 1 calc R U P A 1
H23B H 0.2297 0.0819 0.0182 0.053 Uiso 0.4438(15) 1 calc R U P A 1
C24 C 0.402(3) 0.0531(6) -0.0170(15) 0.094(7) Uani 0.4438(15) 1 d . U P A 1
H24A H 0.3523 0.0289 -0.0412 0.142 Uiso 0.4438(15) 1 calc R U P A 1
H24B H 0.4214 0.0720 -0.0671 0.142 Uiso 0.4438(15) 1 calc R U P A 1
H24C H 0.4900 0.0443 0.0126 0.142 Uiso 0.4438(15) 1 calc R U P A 1
N1 N 0.1894(6) 0.1301(2) 0.2243(4) 0.0240(11) Uani 0.4438(15) 1 d . U P A 1
N2 N 0.1033(6) 0.1052(2) 0.2159(5) 0.0484(16) Uani 0.4438(15) 1 d . U P A 1
N3 N 0.0177(7) 0.0798(3) 0.2126(6) 0.080(3) Uani 0.4438(15) 1 d . U P A 1
S1' S 0.47429(12) 0.16648(3) 0.16349(8) 0.0269(3) Uani 0.5562(15) 1 d . U P A 2
S2' S 0.28180(11) 0.09723(3) 0.10542(8) 0.0244(3) Uani 0.5562(15) 1 d . U P A 2
C21' C 0.4863(6) 0.20826(16) 0.2508(4) 0.0399(12) Uani 0.5562(15) 1 d . U P A 2
H21C H 0.4021 0.2257 0.2459 0.048 Uiso 0.5562(15) 1 calc R U P A 2
H21D H 0.4911 0.1960 0.3126 0.048 Uiso 0.5562(15) 1 calc R U P A 2
C22' C 0.6141(19) 0.2346(5) 0.2371(10) 0.059(4) Uani 0.5562(15) 1 d . U P A 2
H22D H 0.6189 0.2563 0.2834 0.088 Uiso 0.5562(15) 1 calc R U P A 2
H22E H 0.6975 0.2173 0.2428 0.088 Uiso 0.5562(15) 1 calc R U P A 2
H22F H 0.6086 0.2470 0.1762 0.088 Uiso 0.5562(15) 1 calc R U P A 2
C23' C 0.4069(5) 0.08653(17) 0.0174(4) 0.0344(11) Uani 0.5562(15) 1 d . U P A 2
H23C H 0.4035 0.1090 -0.0283 0.041 Uiso 0.5562(15) 1 calc R U P A 2
H23D H 0.5016 0.0859 0.0457 0.041 Uiso 0.5562(15) 1 calc R U P A 2
C24' C 0.3775(17) 0.0460(3) -0.0299(9) 0.057(3) Uani 0.5562(15) 1 d . U P A 2
H24D H 0.4465 0.0414 -0.0765 0.086 Uiso 0.5562(15) 1 calc R U P A 2
H24E H 0.3826 0.0236 0.0149 0.086 Uiso 0.5562(15) 1 calc R U P A 2
H24F H 0.2844 0.0467 -0.0590 0.086 Uiso 0.5562(15) 1 calc R U P A 2
N1' N 0.2232(5) 0.15040(15) 0.2498(3) 0.0274(10) Uani 0.5562(15) 1 d . U P A 2
N2' N 0.1140(5) 0.13471(13) 0.2674(3) 0.0294(9) Uani 0.5562(15) 1 d . U P A 2
N3' N 0.0099(5) 0.12307(18) 0.2923(3) 0.0539(14) Uani 0.5562(15) 1 d . U P A 2
C11 C 0.04688(18) 0.18186(6) 0.07237(12) 0.0298(6) Uani 1 1 d G . . . .
C12 C 0.11154(18) 0.21665(5) 0.11591(12) 0.0286(6) Uani 1 1 d G . . . .
C13 C 0.23412(18) 0.22630(5) 0.06797(13) 0.0322(6) Uani 1 1 d G . . . .
C14 C 0.24520(19) 0.19752(6) -0.00518(12) 0.0328(6) Uani 1 1 d G . . . .
C15 C 0.12946(18) 0.17003(6) -0.00244(12) 0.0318(6) Uani 1 1 d G . . . .
C16 C -0.0872(3) 0.16309(10) 0.0974(2) 0.0416(7) Uani 1 1 d . . . . .
H16A H -0.1219 0.1770 0.1514 0.062 Uiso 1 1 calc R U . . .
H16B H -0.1550 0.1661 0.0465 0.062 Uiso 1 1 calc R U . . .
H16C H -0.0733 0.1338 0.1108 0.062 Uiso 1 1 calc R U . . .
C17 C 0.0582(3) 0.23962(9) 0.1955(2) 0.0394(7) Uani 1 1 d . . . . .
H17A H -0.0274 0.2266 0.2154 0.059 Uiso 1 1 calc R U . . .
H17B H 0.1281 0.2391 0.2457 0.059 Uiso 1 1 calc R U . . .
H17C H 0.0389 0.2682 0.1778 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3248(3) 0.26299(9) 0.0845(2) 0.0458(8) Uani 1 1 d . . . . .
H18A H 0.2953 0.2776 0.1391 0.069 Uiso 1 1 calc R U . . .
H18B H 0.4214 0.2540 0.0936 0.069 Uiso 1 1 calc R U . . .
H18C H 0.3173 0.2815 0.0317 0.069 Uiso 1 1 calc R U . . .
C19 C 0.3549(3) 0.19787(11) -0.0747(2) 0.0460(8) Uani 1 1 d . . . . .
H19A H 0.3394 0.1750 -0.1173 0.069 Uiso 1 1 calc R U . . .
H19B H 0.3510 0.2240 -0.1083 0.069 Uiso 1 1 calc R U . . .
H19C H 0.4464 0.1949 -0.0440 0.069 Uiso 1 1 calc R U . . .
C20 C 0.0926(3) 0.13738(11) -0.0712(2) 0.0477(8) Uani 1 1 d . . . . .
H20A H 0.1664 0.1353 -0.1153 0.072 Uiso 1 1 calc R U . . .
H20B H 0.0821 0.1109 -0.0401 0.072 Uiso 1 1 calc R U . . .
H20C H 0.0050 0.1446 -0.1033 0.072 Uiso 1 1 calc R U . . .
C1 C 0.3558(2) 0.07456(8) 0.35274(16) 0.0613(12) Uani 1 1 d G . . . .
C2 C 0.4402(2) 0.10795(7) 0.38300(13) 0.0456(8) Uani 1 1 d G . . . .
C3 C 0.5631(2) 0.10746(6) 0.33252(13) 0.0293(6) Uani 1 1 d G . . . .
C4 C 0.55454(19) 0.07379(5) 0.27109(13) 0.0283(6) Uani 1 1 d G . . . .
C5 C 0.4264(2) 0.05347(6) 0.28356(16) 0.0463(9) Uani 1 1 d G . . . .
C6 C 0.2195(4) 0.06239(18) 0.3912(4) 0.121(2) Uani 1 1 d . U . . .
H6A H 0.1941 0.0822 0.4381 0.181 Uiso 1 1 calc R U . . .
H6B H 0.1477 0.0621 0.3422 0.181 Uiso 1 1 calc R U . . .
H6C H 0.2277 0.0349 0.4183 0.181 Uiso 1 1 calc R U . . .
C7 C 0.4088(5) 0.13907(16) 0.4566(2) 0.0943(19) Uani 1 1 d . . . . .
H7A H 0.3179 0.1330 0.4815 0.141 Uiso 1 1 calc R U . . .
H7B H 0.4804 0.1375 0.5056 0.141 Uiso 1 1 calc R U . . .
H7C H 0.4078 0.1668 0.4304 0.141 Uiso 1 1 calc R U . . .
C8 C 0.6895(4) 0.13339(10) 0.3486(3) 0.0537(9) Uani 1 1 d . . . . .
H8A H 0.6703 0.1547 0.3938 0.081 Uiso 1 1 calc R U . . .
H8B H 0.7664 0.1161 0.3713 0.081 Uiso 1 1 calc R U . . .
H8C H 0.7147 0.1465 0.2912 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6666(4) 0.06206(11) 0.2084(2) 0.0529(9) Uani 1 1 d . . . . .
H9A H 0.6374 0.0379 0.1726 0.079 Uiso 1 1 calc R U . . .
H9B H 0.6847 0.0850 0.1671 0.079 Uiso 1 1 calc R U . . .
H9C H 0.7515 0.0555 0.2442 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3805(5) 0.01364(11) 0.2396(4) 0.103(2) Uani 1 1 d . . . . .
H10A H 0.4472 0.0055 0.1939 0.154 Uiso 1 1 calc R U . . .
H10B H 0.3758 -0.0079 0.2863 0.154 Uiso 1 1 calc R U . . .
H10C H 0.2886 0.0173 0.2100 0.154 Uiso 1 1 calc R U . . .
C31 C -0.1775(2) 0.12765(7) -0.26329(16) 0.0219(5) Uani 1 1 d . . . . .
C32 C -0.2055(3) 0.16551(8) -0.22255(18) 0.0272(6) Uani 1 1 d . . . . .
H32A H -0.1782 0.1900 -0.2524 0.033 Uiso 1 1 calc R U . . .
C33 C -0.2720(3) 0.16873(9) -0.13973(19) 0.0343(6) Uani 1 1 d . . . . .
H33A H -0.2901 0.1951 -0.1149 0.041 Uiso 1 1 calc R U . . .
C34 C -0.3114(3) 0.13400(9) -0.09393(19) 0.0365(7) Uani 1 1 d . . . . .
H34A H -0.3575 0.1361 -0.0379 0.044 Uiso 1 1 calc R U . . .
C35 C -0.2830(3) 0.09594(9) -0.13064(19) 0.0383(7) Uani 1 1 d . . . . .
H35A H -0.3080 0.0716 -0.0992 0.046 Uiso 1 1 calc R U . . .
C36 C -0.2182(3) 0.09310(8) -0.21322(18) 0.0316(6) Uani 1 1 d . . . . .
H36A H -0.2003 0.0665 -0.2372 0.038 Uiso 1 1 calc R U . . .
C41 C 0.0647(3) 0.10968(7) -0.32812(16) 0.0224(5) Uani 1 1 d . . . . .
C42 C 0.1064(3) 0.06925(8) -0.30701(19) 0.0339(6) Uani 1 1 d . . . . .
H42A H 0.0400 0.0477 -0.3131 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2409(3) 0.05952(10) -0.2776(2) 0.0446(8) Uani 1 1 d . . . . .
H43A H 0.2639 0.0317 -0.2636 0.053 Uiso 1 1 calc R U . . .
C44 C 0.3413(3) 0.08951(10) -0.2684(2) 0.0421(7) Uani 1 1 d . . . . .
H44A H 0.4338 0.0827 -0.2497 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3043(3) 0.12967(9) -0.28704(18) 0.0352(6) Uani 1 1 d . . . . .
H45A H 0.3716 0.1509 -0.2806 0.042 Uiso 1 1 calc R U . . .
C46 C 0.1689(3) 0.13925(8) -0.31532(17) 0.0278(6) Uani 1 1 d . . . . .
H46A H 0.1460 0.1673 -0.3265 0.033 Uiso 1 1 calc R U . . .
C51 C -0.1031(3) 0.16189(7) -0.42690(16) 0.0223(5) Uani 1 1 d . . . . .
C52 C 0.0019(3) 0.16962(8) -0.48852(17) 0.0296(6) Uani 1 1 d . . . . .
H52A H 0.0797 0.1516 -0.4884 0.036 Uiso 1 1 calc R U . . .
C53 C -0.0022(3) 0.20222(9) -0.54965(19) 0.0377(7) Uani 1 1 d . . . . .
H53A H 0.0720 0.2062 -0.5899 0.045 Uiso 1 1 calc R U . . .
C54 C -0.1135(3) 0.22894(8) -0.55225(19) 0.0372(7) Uani 1 1 d . . . . .
H54A H -0.1160 0.2517 -0.5929 0.045 Uiso 1 1 calc R U . . .
C55 C -0.2210(3) 0.22186(8) -0.49477(19) 0.0362(7) Uani 1 1 d . . . . .
H55A H -0.2992 0.2397 -0.4965 0.043 Uiso 1 1 calc R U . . .
C56 C -0.2164(3) 0.18884(8) -0.43413(17) 0.0274(6) Uani 1 1 d . . . . .
H56A H -0.2930 0.1844 -0.3962 0.033 Uiso 1 1 calc R U . . .
C61 C -0.1715(2) 0.08467(7) -0.42042(16) 0.0219(5) Uani 1 1 d . . . . .
C62 C -0.3142(3) 0.07729(8) -0.42060(17) 0.0268(5) Uani 1 1 d . . . . .
H62A H -0.3693 0.0926 -0.3800 0.032 Uiso 1 1 calc R U . . .
C63 C -0.3792(3) 0.04840(8) -0.47788(19) 0.0336(6) Uani 1 1 d . . . . .
H63A H -0.4765 0.0441 -0.4751 0.040 Uiso 1 1 calc R U . . .
C64 C -0.3035(3) 0.02612(8) -0.53843(19) 0.0366(7) Uani 1 1 d . . . . .
H64A H -0.3478 0.0065 -0.5778 0.044 Uiso 1 1 calc R U . . .
C65 C -0.1622(3) 0.03257(8) -0.54120(19) 0.0358(6) Uani 1 1 d . . . . .
H65A H -0.1085 0.0174 -0.5828 0.043 Uiso 1 1 calc R U . . .
C66 C -0.0986(3) 0.06122(8) -0.48302(17) 0.0288(6) Uani 1 1 d . . . . .
H66A H -0.0011 0.0651 -0.4859 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C31 1.642(4) . ?
B1 C61 1.646(4) . ?
B1 C41 1.648(4) . ?
B1 C51 1.648(4) . ?
Co2 N1' 2.014(4) . ?
Co2 N1 2.044(5) . ?
Co2 C13 2.0709(18) . ?
Co2 C14 2.0722(18) . ?
Co2 C12 2.0773(18) . ?
Co2 C15 2.0779(18) . ?
Co2 C11 2.0811(18) . ?
Co2 S2 2.2179(14) . ?
Co2 S1' 2.2638(12) . ?
Co2 S2' 2.2952(12) . ?
Co2 S1 2.3115(14) . ?
Co2 Co1 2.8483(4) . ?
Co1 N1' 2.011(4) . ?
Co1 N1 2.026(5) . ?
Co1 C5 2.0664(19) . ?
Co1 C4 2.0685(19) . ?
Co1 C1 2.072(2) . ?
Co1 C3 2.0752(19) . ?
Co1 C2 2.077(2) . ?
Co1 S2 2.1933(15) . ?
Co1 S1' 2.2456(11) . ?
Co1 S2' 2.3261(12) . ?
Co1 S1 2.3381(14) . ?
S1 C21 1.830(6) . ?
S2 C23 1.813(7) . ?
C21 C22 1.50(2) . ?
C23 C24 1.43(2) . ?
N1 N2 1.162(9) . ?
N2 N3 1.167(9) . ?
S1' C21' 1.866(6) . ?
S2' C23' 1.828(5) . ?
C21' C22' 1.518(16) . ?
C23' C24' 1.509(11) . ?
N1' N2' 1.205(6) . ?
N2' N3' 1.143(7) . ?
C11 C15 1.4293(14) . ?
C11 C12 1.4298(14) . ?
C11 C16 1.486(3) . ?
C12 C13 1.4294(14) . ?
C12 C17 1.491(3) . ?
C13 C14 1.4291(14) . ?
C13 C18 1.492(3) . ?
C14 C15 1.4300(14) . ?
C14 C19 1.493(3) . ?
C15 C20 1.497(4) . ?
C1 C5 1.4169(15) . ?
C1 C2 1.4176(15) . ?
C1 C6 1.499(4) . ?
C2 C3 1.4171(15) . ?
C2 C7 1.517(4) . ?
C3 C4 1.4169(15) . ?
C3 C8 1.493(4) . ?
C4 C5 1.4170(15) . ?
C4 C9 1.492(4) . ?
C5 C10 1.504(4) . ?
C31 C32 1.397(3) . ?
C31 C36 1.404(4) . ?
C32 C33 1.396(4) . ?
C33 C34 1.373(4) . ?
C34 C35 1.379(4) . ?
C35 C36 1.384(4) . ?
C41 C46 1.397(4) . ?
C41 C42 1.404(4) . ?
C42 C43 1.388(4) . ?
C43 C44 1.377(4) . ?
C44 C45 1.377(4) . ?
C45 C46 1.391(4) . ?
C51 C56 1.400(3) . ?
C51 C52 1.401(4) . ?
C52 C53 1.386(4) . ?
C53 C54 1.379(4) . ?
C54 C55 1.377(4) . ?
C55 C56 1.392(4) . ?
C61 C62 1.396(3) . ?
C61 C66 1.400(4) . ?
C62 C63 1.393(4) . ?
C63 C64 1.374(4) . ?
C64 C65 1.379(4) . ?
C65 C66 1.390(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 B1 C61 110.13(19) . . ?
C31 B1 C41 105.34(19) . . ?
C61 B1 C41 112.02(19) . . ?
C31 B1 C51 114.1(2) . . ?
C61 B1 C51 103.95(19) . . ?
C41 B1 C51 111.51(19) . . ?
N1' Co2 C13 125.68(15) . . ?
N1 Co2 C13 143.28(18) . . ?
N1' Co2 C14 165.06(14) . . ?
N1 Co2 C14 161.66(18) . . ?
C13 Co2 C14 40.4 . . ?
N1' Co2 C12 97.71(13) . . ?
N1 Co2 C12 106.45(16) . . ?
C13 Co2 C12 40.3 . . ?
C14 Co2 C12 67.76(6) . . ?
N1' Co2 C15 138.78(15) . . ?
N1 Co2 C15 121.43(19) . . ?
C13 Co2 C15 67.76(6) . . ?
C14 Co2 C15 40.3 . . ?
C12 Co2 C15 67.66(6) . . ?
N1' Co2 C11 103.86(14) . . ?
N1 Co2 C11 96.40(16) . . ?
C13 Co2 C11 67.70(6) . . ?
C14 Co2 C11 67.68(6) . . ?
C12 Co2 C11 40.2 . . ?
C15 Co2 C11 40.2 . . ?
N1 Co2 S2 84.73(16) . . ?
C13 Co2 S2 129.52(6) . . ?
C14 Co2 S2 101.02(6) . . ?
C12 Co2 S2 168.66(6) . . ?
C15 Co2 S2 105.19(6) . . ?
C11 Co2 S2 138.49(6) . . ?
N1' Co2 S1' 82.17(14) . . ?
C13 Co2 S1' 98.91(6) . . ?
C14 Co2 S1' 103.62(6) . . ?
C12 Co2 S1' 127.68(6) . . ?
C15 Co2 S1' 137.85(6) . . ?
C11 Co2 S1' 166.48(6) . . ?
N1' Co2 S2' 80.91(14) . . ?
C13 Co2 S2' 153.40(6) . . ?
C14 Co2 S2' 113.25(6) . . ?
C12 Co2 S2' 149.12(6) . . ?
C15 Co2 S2' 92.99(6) . . ?
C11 Co2 S2' 109.80(6) . . ?
S1' Co2 S2' 82.92(4) . . ?
N1 Co2 S1 77.51(19) . . ?
C13 Co2 S1 92.83(6) . . ?
C14 Co2 S1 120.34(6) . . ?
C12 Co2 S1 101.69(6) . . ?
C15 Co2 S1 159.74(6) . . ?
C11 Co2 S1 138.66(6) . . ?
S2 Co2 S1 82.26(5) . . ?
N1' Co2 Co1 44.91(12) . . ?
N1 Co2 Co1 45.33(15) . . ?
C13 Co2 Co1 144.92(5) . . ?
C14 Co2 Co1 147.92(5) . . ?
C12 Co2 Co1 140.90(5) . . ?
C15 Co2 Co1 145.36(5) . . ?
C11 Co2 Co1 141.16(5) . . ?
S2 Co2 Co1 49.40(4) . . ?
S1' Co2 Co1 50.54(3) . . ?
S2' Co2 Co1 52.44(3) . . ?
S1 Co2 Co1 52.65(3) . . ?
N1' Co1 C5 132.43(15) . . ?
N1 Co1 C5 115.88(19) . . ?
N1' Co1 C4 166.48(14) . . ?
N1 Co1 C4 155.77(19) . . ?
C5 Co1 C4 40.1 . . ?
N1' Co1 C1 100.40(14) . . ?
N1 Co1 C1 95.23(16) . . ?
C5 Co1 C1 40.0 . . ?
C4 Co1 C1 67.24(7) . . ?
N1' Co1 C3 131.39(16) . . ?
N1 Co1 C3 149.16(18) . . ?
C5 Co1 C3 67.24(7) . . ?
C4 Co1 C3 40.0 . . ?
C1 Co1 C3 67.14(7) . . ?
N1' Co1 C2 99.98(14) . . ?
N1 Co1 C2 110.65(17) . . ?
C5 Co1 C2 67.20(7) . . ?
C4 Co1 C2 67.15(7) . . ?
C1 Co1 C2 40.0 . . ?
C3 Co1 C2 39.9 . . ?
N1 Co1 S2 85.81(16) . . ?
C5 Co1 S2 109.13(8) . . ?
C4 Co1 S2 99.19(7) . . ?
C1 Co1 S2 145.25(9) . . ?
C3 Co1 S2 123.35(7) . . ?
C2 Co1 S2 163.26(7) . . ?
N1' Co1 S1' 82.69(14) . . ?
C5 Co1 S1' 144.11(7) . . ?
C4 Co1 S1' 107.15(6) . . ?
C1 Co1 S1' 160.79(8) . . ?
C3 Co1 S1' 96.47(6) . . ?
C2 Co1 S1' 120.88(8) . . ?
N1' Co1 S2' 80.21(15) . . ?
C5 Co1 S2' 95.08(7) . . ?
C4 Co1 S2' 109.79(6) . . ?
C1 Co1 S2' 116.58(8) . . ?
C3 Co1 S2' 148.20(6) . . ?
C2 Co1 S2' 156.44(8) . . ?
S1' Co1 S2' 82.63(4) . . ?
N1 Co1 S1 77.24(19) . . ?
C5 Co1 S1 162.60(7) . . ?
C4 Co1 S1 126.83(6) . . ?
C1 Co1 S1 132.01(8) . . ?
C3 Co1 S1 95.58(6) . . ?
C2 Co1 S1 98.09(7) . . ?
S2 Co1 S1 82.18(5) . . ?
N1' Co1 Co2 44.99(12) . . ?
N1 Co1 Co2 45.85(15) . . ?
C5 Co1 Co2 145.55(6) . . ?
C4 Co1 Co2 148.51(6) . . ?
C1 Co1 Co2 141.08(6) . . ?
C3 Co1 Co2 145.42(6) . . ?
C2 Co1 Co2 141.02(6) . . ?
S2 Co1 Co2 50.16(4) . . ?
S1' Co1 Co2 51.11(3) . . ?
S2' Co1 Co2 51.46(3) . . ?
S1 Co1 Co2 51.80(3) . . ?
C21 S1 Co2 107.5(2) . . ?
C21 S1 Co1 107.7(2) . . ?
Co2 S1 Co1 75.55(4) . . ?
C23 S2 Co1 106.4(3) . . ?
C23 S2 Co2 108.8(3) . . ?
Co1 S2 Co2 80.43(5) . . ?
C22 C21 S1 111.1(11) . . ?
C24 C23 S2 111.9(10) . . ?
N2 N1 Co1 120.8(5) . . ?
N2 N1 Co2 122.5(5) . . ?
Co1 N1 Co2 88.8(2) . . ?
N1 N2 N3 176.3(8) . . ?
C21' S1' Co1 101.86(17) . . ?
C21' S1' Co2 103.34(18) . . ?
Co1 S1' Co2 78.34(4) . . ?
C23' S2' Co2 110.45(18) . . ?
C23' S2' Co1 111.89(17) . . ?
Co2 S2' Co1 76.10(4) . . ?
C22' C21' S1' 110.5(8) . . ?
C24' C23' S2' 111.9(7) . . ?
N2' N1' Co1 117.9(4) . . ?
N2' N1' Co2 116.4(4) . . ?
Co1 N1' Co2 90.10(18) . . ?
N3' N2' N1' 171.9(6) . . ?
C15 C11 C12 108.0 . . ?
C15 C11 C16 126.20(17) . . ?
C12 C11 C16 125.68(17) . . ?
C15 C11 Co2 69.78(7) . . ?
C12 C11 Co2 69.74(7) . . ?
C16 C11 Co2 128.85(16) . . ?
C13 C12 C11 108.0 . . ?
C13 C12 C17 125.99(17) . . ?
C11 C12 C17 126.02(17) . . ?
C13 C12 Co2 69.60(7) . . ?
C11 C12 Co2 70.03(7) . . ?
C17 C12 Co2 127.30(16) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 C18 125.84(18) . . ?
C12 C13 C18 125.74(18) . . ?
C14 C13 Co2 69.87(7) . . ?
C12 C13 Co2 70.08(7) . . ?
C18 C13 Co2 131.13(16) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 C19 125.43(19) . . ?
C15 C14 C19 126.51(19) . . ?
C13 C14 Co2 69.77(7) . . ?
C15 C14 Co2 70.06(7) . . ?
C19 C14 Co2 128.12(16) . . ?
C11 C15 C14 108.0 . . ?
C11 C15 C20 125.55(18) . . ?
C14 C15 C20 126.18(18) . . ?
C11 C15 Co2 70.02(7) . . ?
C14 C15 Co2 69.63(7) . . ?
C20 C15 Co2 130.64(17) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 126.1(3) . . ?
C2 C1 C6 125.8(3) . . ?
C5 C1 Co1 69.76(7) . . ?
C2 C1 Co1 70.22(7) . . ?
C6 C1 Co1 128.2(2) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C7 124.7(3) . . ?
C1 C2 C7 127.3(3) . . ?
C3 C2 Co1 69.97(7) . . ?
C1 C2 Co1 69.83(7) . . ?
C7 C2 Co1 126.15(18) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 124.4(2) . . ?
C2 C3 C8 127.1(2) . . ?
C4 C3 Co1 69.75(7) . . ?
C2 C3 Co1 70.13(7) . . ?
C8 C3 Co1 132.22(17) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C9 124.1(2) . . ?
C5 C4 C9 127.8(2) . . ?
C3 C4 Co1 70.26(7) . . ?
C5 C4 Co1 69.88(7) . . ?
C9 C4 Co1 127.38(17) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 C10 125.5(3) . . ?
C4 C5 C10 126.2(3) . . ?
C1 C5 Co1 70.20(7) . . ?
C4 C5 Co1 70.04(7) . . ?
C10 C5 Co1 130.79(19) . . ?
C32 C31 C36 114.7(2) . . ?
C32 C31 B1 125.3(2) . . ?
C36 C31 B1 119.8(2) . . ?
C31 C32 C33 122.6(2) . . ?
C34 C33 C32 120.5(3) . . ?
C35 C34 C33 118.9(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C31 123.1(3) . . ?
C46 C41 C42 114.5(2) . . ?
C46 C41 B1 123.0(2) . . ?
C42 C41 B1 122.4(2) . . ?
C43 C42 C41 122.6(3) . . ?
C44 C43 C42 121.0(3) . . ?
C43 C44 C45 118.3(3) . . ?
C44 C45 C46 120.3(3) . . ?
C45 C46 C41 123.3(3) . . ?
C56 C51 C52 114.7(2) . . ?
C56 C51 B1 123.9(2) . . ?
C52 C51 B1 121.2(2) . . ?
C53 C52 C51 123.3(3) . . ?
C52 C53 C54 120.2(3) . . ?
C55 C54 C53 118.6(3) . . ?
C54 C55 C56 120.7(3) . . ?
C51 C56 C55 122.5(3) . . ?
C62 C61 C66 114.9(2) . . ?
C62 C61 B1 122.7(2) . . ?
C66 C61 B1 122.1(2) . . ?
C61 C62 C63 122.6(2) . . ?
C64 C63 C62 120.4(3) . . ?
C63 C64 C65 119.0(3) . . ?
C64 C65 C66 119.9(3) . . ?
C65 C66 C61 123.1(3) . . ?

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.059



