# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_update_record             
;
2014-01-30 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26 Cl4 Co2 N2 S4'
_chemical_formula_weight         658.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.5980(2)
_cell_length_b                   8.4802(2)
_cell_length_c                   10.5727(3)
_cell_angle_alpha                80.6050(10)
_cell_angle_beta                 83.4030(10)
_cell_angle_gamma                69.8060(10)
_cell_volume                     629.51(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5182
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.34

_exptl_crystal_description       prismic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             334
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_T_max  0.7363
_exptl_absorpt_process_details   'Bruker (2005). SAINT+'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10432
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         28.00
_reflns_number_total             3035
_reflns_number_gt                2591
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0422P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3035
_refine_ls_number_parameters     138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3158(3) 0.9900(3) 0.3869(2) 0.0214(5) Uani 1 1 d . . .
H1A H 0.2231 1.1059 0.3763 0.026 Uiso 1 1 calc R . .
H1B H 0.3835 0.9778 0.4644 0.026 Uiso 1 1 calc R . .
C2 C 0.4553(3) 0.9715(2) 0.2718(2) 0.0174(4) Uani 1 1 d . . .
C3 C 0.4968(3) 1.1105(3) 0.2055(2) 0.0231(5) Uani 1 1 d . . .
H3 H 0.4321 1.2206 0.2285 0.028 Uiso 1 1 calc R . .
C4 C 0.6331(3) 1.0876(3) 0.1057(2) 0.0261(5) Uani 1 1 d . . .
H4 H 0.6641 1.1813 0.0594 0.031 Uiso 1 1 calc R . .
C5 C 0.7246(3) 0.9250(3) 0.0739(2) 0.0232(5) Uani 1 1 d . . .
H5 H 0.8203 0.9062 0.0063 0.028 Uiso 1 1 calc R . .
C6 C 0.6751(3) 0.7907(3) 0.14159(19) 0.0175(4) Uani 1 1 d . . .
C7 C 0.7642(3) 0.6148(3) 0.1038(2) 0.0231(5) Uani 1 1 d . . .
H7A H 0.8941 0.6015 0.0683 0.028 Uiso 1 1 calc R . .
H7B H 0.6936 0.6037 0.0346 0.028 Uiso 1 1 calc R . .
C8 C 0.0242(3) 0.9278(3) 0.2912(2) 0.0298(5) Uani 1 1 d . . .
H8A H -0.0491 1.0456 0.3021 0.045 Uiso 1 1 calc R . .
H8B H -0.0605 0.8615 0.2983 0.045 Uiso 1 1 calc R . .
H8C H 0.0918 0.9241 0.2064 0.045 Uiso 1 1 calc R . .
C9 C 0.9545(3) 0.4582(3) 0.3223(3) 0.0326(6) Uani 1 1 d . . .
H9A H 1.0716 0.4375 0.2679 0.049 Uiso 1 1 calc R . .
H9B H 0.9738 0.3728 0.3986 0.049 Uiso 1 1 calc R . .
H9C H 0.9171 0.5713 0.3487 0.049 Uiso 1 1 calc R . .
N1 N 0.5428(2) 0.8133(2) 0.23940(16) 0.0152(3) Uani 1 1 d . . .
S1 S 0.19025(7) 0.83983(6) 0.41370(5) 0.01816(13) Uani 1 1 d . . .
S2 S 0.77194(8) 0.44511(7) 0.23313(6) 0.02344(14) Uani 1 1 d . . .
Cl1 Cl 0.39790(7) 0.37042(6) 0.46649(5) 0.01922(12) Uani 1 1 d . . .
Cl2 Cl 0.32279(7) 0.58497(6) 0.15245(5) 0.02028(13) Uani 1 1 d . . .
Co1 Co 0.46332(4) 0.60639(3) 0.33404(3) 0.01365(9) 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
C1 C2 1.510(3) . ?
C1 S1 1.808(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.357(2) . ?
C2 C3 1.384(3) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 N1 1.345(3) . ?
C6 C7 1.510(3) . ?
C7 S2 1.806(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 S1 1.799(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 S2 1.807(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N1 Co1 2.1131(17) . ?
S1 Co1 2.4980(5) . ?
S2 Co1 2.4889(6) . ?
Cl1 Co1 2.4133(6) . ?
Cl1 Co1 2.5274(5) 2_666 ?
Cl2 Co1 2.3618(5) . ?
Co1 Cl1 2.5274(5) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 115.09(14) . . ?
C2 C1 H1A 108.5 . . ?
S1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
S1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C3 121.6(2) . . ?
N1 C2 C1 117.46(18) . . ?
C3 C2 C1 120.86(19) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N1 C6 C5 121.50(19) . . ?
N1 C6 C7 118.03(18) . . ?
C5 C6 C7 120.44(19) . . ?
C6 C7 S2 114.70(15) . . ?
C6 C7 H7A 108.6 . . ?
S2 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
S2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S2 C9 H9A 109.5 . . ?
S2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 N1 C2 119.13(17) . . ?
C6 N1 Co1 120.03(13) . . ?
C2 N1 Co1 120.76(14) . . ?
C8 S1 C1 100.64(11) . . ?
C8 S1 Co1 109.19(8) . . ?
C1 S1 Co1 93.62(7) . . ?
C7 S2 C9 99.73(11) . . ?
C7 S2 Co1 93.04(7) . . ?
C9 S2 Co1 107.92(9) . . ?
Co1 Cl1 Co1 96.390(19) . 2_666 ?
N1 Co1 Cl2 92.96(5) . . ?
N1 Co1 Cl1 171.92(5) . . ?
Cl2 Co1 Cl1 95.052(19) . . ?
N1 Co1 S2 81.33(5) . . ?
Cl2 Co1 S2 87.82(2) . . ?
Cl1 Co1 S2 97.98(2) . . ?
N1 Co1 S1 81.84(5) . . ?
Cl2 Co1 S1 96.342(19) . . ?
Cl1 Co1 S1 98.22(2) . . ?
S2 Co1 S1 162.85(2) . . ?
N1 Co1 Cl1 88.41(5) . 2_666 ?
Cl2 Co1 Cl1 177.78(2) . 2_666 ?
Cl1 Co1 Cl1 83.610(19) . 2_666 ?
S2 Co1 Cl1 94.11(2) . 2_666 ?
S1 Co1 Cl1 82.124(18) . 2_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 N1 -31.9(2) . . . . ?
S1 C1 C2 C3 150.59(17) . . . . ?
N1 C2 C3 C4 -1.3(3) . . . . ?
C1 C2 C3 C4 176.1(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 N1 -1.3(3) . . . . ?
C4 C5 C6 C7 176.36(19) . . . . ?
N1 C6 C7 S2 -28.8(2) . . . . ?
C5 C6 C7 S2 153.47(16) . . . . ?
C5 C6 N1 C2 0.4(3) . . . . ?
C7 C6 N1 C2 -177.37(17) . . . . ?
C5 C6 N1 Co1 177.15(14) . . . . ?
C7 C6 N1 Co1 -0.6(2) . . . . ?
C3 C2 N1 C6 1.0(3) . . . . ?
C1 C2 N1 C6 -176.54(18) . . . . ?
C3 C2 N1 Co1 -175.77(15) . . . . ?
C1 C2 N1 Co1 6.7(2) . . . . ?
C2 C1 S1 C8 -76.11(18) . . . . ?
C2 C1 S1 Co1 34.19(16) . . . . ?
C6 C7 S2 C9 -73.06(18) . . . . ?
C6 C7 S2 Co1 35.71(16) . . . . ?
C6 N1 Co1 Cl2 -67.93(15) . . . . ?
C2 N1 Co1 Cl2 108.78(14) . . . . ?
C6 N1 Co1 S2 19.40(14) . . . . ?
C2 N1 Co1 S2 -163.89(15) . . . . ?
C6 N1 Co1 S1 -163.92(15) . . . . ?
C2 N1 Co1 S1 12.79(14) . . . . ?
C6 N1 Co1 Cl1 113.81(15) . . . 2_666 ?
C2 N1 Co1 Cl1 -69.48(14) . . . 2_666 ?
Co1 Cl1 Co1 Cl2 -178.23(2) 2_666 . . . ?
Co1 Cl1 Co1 S2 93.28(2) 2_666 . . . ?
Co1 Cl1 Co1 S1 -81.06(2) 2_666 . . . ?
Co1 Cl1 Co1 Cl1 0.0 2_666 . . 2_666 ?
C7 S2 Co1 N1 -26.31(9) . . . . ?
C9 S2 Co1 N1 74.94(9) . . . . ?
C7 S2 Co1 Cl2 67.03(8) . . . . ?
C9 S2 Co1 Cl2 168.28(8) . . . . ?
C7 S2 Co1 Cl1 161.82(8) . . . . ?
C9 S2 Co1 Cl1 -96.92(8) . . . . ?
C7 S2 Co1 S1 -37.52(11) . . . . ?
C9 S2 Co1 S1 63.73(12) . . . . ?
C7 S2 Co1 Cl1 -114.06(8) . . . 2_666 ?
C9 S2 Co1 Cl1 -12.81(9) . . . 2_666 ?
C8 S1 Co1 N1 79.96(10) . . . . ?
C1 S1 Co1 N1 -22.62(9) . . . . ?
C8 S1 Co1 Cl2 -12.13(9) . . . . ?
C1 S1 Co1 Cl2 -114.72(8) . . . . ?
C8 S1 Co1 Cl1 -108.19(9) . . . . ?
C1 S1 Co1 Cl1 149.22(7) . . . . ?
C8 S1 Co1 S2 91.17(11) . . . . ?
C1 S1 Co1 S2 -11.42(11) . . . . ?
C8 S1 Co1 Cl1 169.48(9) . . . 2_666 ?
C1 S1 Co1 Cl1 66.89(8) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.405
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.164

_database_code_depnum_ccdc_archive 'CCDC 984366'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_update_record             
;
2014-01-30 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H17 Cl2 Co N S2'
_chemical_formula_weight         357.21

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   24.9529(9)
_cell_length_b                   7.9877(3)
_cell_length_c                   16.5411(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.111(2)
_cell_angle_gamma                90.00
_cell_volume                     3054.44(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1931
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      20.54

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7819
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_process_details   'Bruker (2005). SAINT+'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13589
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6536
_reflns_number_gt                4923
_reflns_threshold_expression     >2sigma(I)

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


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0974P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         6536
_refine_ls_number_parameters     311
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1756
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4846(4) 0.8240(13) -0.0444(6) 0.034(2) Uani 1 1 d . . .
H1A H 0.4751 0.9388 -0.0681 0.040 Uiso 1 1 calc R . .
H1B H 0.4521 0.7501 -0.0786 0.040 Uiso 1 1 calc R . .
C2 C 0.4900(4) 0.8237(11) 0.0471(6) 0.0284(19) Uani 1 1 d . . .
C3 C 0.4457(4) 0.7797(13) 0.0747(6) 0.038(2) Uani 1 1 d . . .
H3 H 0.4114 0.7309 0.0344 0.045 Uiso 1 1 calc R . .
C4 C 0.4508(5) 0.8053(16) 0.1586(7) 0.049(3) Uani 1 1 d . . .
H4 H 0.4202 0.7749 0.1764 0.059 Uiso 1 1 calc R . .
C5 C 0.5003(5) 0.8750(14) 0.2172(7) 0.041(2) Uani 1 1 d . . .
H5 H 0.5039 0.8968 0.2755 0.049 Uiso 1 1 calc R . .
C6 C 0.5450(4) 0.9133(10) 0.1902(6) 0.0260(19) Uani 1 1 d . . .
C7 C 0.6018(4) 0.9802(13) 0.2551(5) 0.034(2) Uani 1 1 d . . .
H7A H 0.6264 0.8846 0.2855 0.041 Uiso 1 1 calc R . .
H7B H 0.5939 1.0479 0.2995 0.041 Uiso 1 1 calc R . .
C8 C 0.5481(4) 0.5346(11) -0.0335(6) 0.032(2) Uani 1 1 d . . .
H8A H 0.5879 0.4886 -0.0128 0.038 Uiso 1 1 calc R . .
H8B H 0.5335 0.5219 0.0141 0.038 Uiso 1 1 calc R . .
C9 C 0.5097(5) 0.4354(13) -0.1125(7) 0.042(2) Uani 1 1 d . . .
H9A H 0.4727 0.4934 -0.1402 0.062 Uiso 1 1 calc R . .
H9B H 0.5029 0.3236 -0.0939 0.062 Uiso 1 1 calc R . .
H9C H 0.5288 0.4252 -0.1543 0.062 Uiso 1 1 calc R . .
C10 C 0.5939(4) 1.2832(12) 0.1585(6) 0.036(2) Uani 1 1 d . . .
H10A H 0.6135 1.3603 0.1316 0.043 Uiso 1 1 calc R . .
H10B H 0.5588 1.2405 0.1113 0.043 Uiso 1 1 calc R . .
C11 C 0.5754(6) 1.3825(15) 0.2220(8) 0.054(3) Uani 1 1 d . . .
H11A H 0.5570 1.3072 0.2506 0.080 Uiso 1 1 calc R . .
H11B H 0.5479 1.4696 0.1903 0.080 Uiso 1 1 calc R . .
H11C H 0.6094 1.4345 0.2662 0.080 Uiso 1 1 calc R . .
N1 N 0.5407(3) 0.8873(9) 0.1072(4) 0.0234(15) Uani 1 1 d . . .
S1 S 0.55002(10) 0.7539(3) -0.05835(13) 0.0261(5) Uani 1 1 d . . .
S2 S 0.64162(10) 1.1082(3) 0.20545(14) 0.0328(5) Uani 1 1 d . . .
Cl1 Cl 0.67760(11) 0.7195(3) 0.14261(15) 0.0421(6) Uani 1 1 d . . .
Cl2 Cl 0.62228(10) 1.1158(3) -0.01787(14) 0.0321(5) Uani 1 1 d . . .
Co1 Co 0.61136(5) 0.91902(15) 0.07408(6) 0.0246(3) Uani 1 1 d . . .
C12 C 0.3205(4) 0.9988(10) 0.3221(5) 0.0242(17) Uani 1 1 d . . .
H12A H 0.3520 1.0708 0.3607 0.029 Uiso 1 1 calc R . .
H12B H 0.3000 1.0622 0.2677 0.029 Uiso 1 1 calc R . .
C13 C 0.2787(4) 0.9639(11) 0.3664(5) 0.0216(17) Uani 1 1 d . . .
C14 C 0.2372(4) 1.0803(12) 0.3655(6) 0.029(2) Uani 1 1 d . . .
H14 H 0.2344 1.1851 0.3371 0.035 Uiso 1 1 calc R . .
C15 C 0.2007(4) 1.0407(14) 0.4061(6) 0.037(2) Uani 1 1 d . . .
H15 H 0.1710 1.1170 0.4039 0.045 Uiso 1 1 calc R . .
C16 C 0.2061(4) 0.8919(14) 0.4506(5) 0.034(2) Uani 1 1 d . . .
H16 H 0.1814 0.8663 0.4809 0.040 Uiso 1 1 calc R . .
C17 C 0.2479(4) 0.7821(12) 0.4499(5) 0.0271(19) Uani 1 1 d . . .
C18 C 0.2549(4) 0.6116(13) 0.4956(7) 0.037(2) Uani 1 1 d . . .
H18A H 0.2385 0.5227 0.4514 0.045 Uiso 1 1 calc R . .
H18B H 0.2333 0.6117 0.5350 0.045 Uiso 1 1 calc R . .
C19 C 0.2891(4) 0.7196(12) 0.2126(6) 0.033(2) Uani 1 1 d . . .
H19A H 0.2982 0.6031 0.2018 0.040 Uiso 1 1 calc R . .
H19B H 0.2572 0.7154 0.2345 0.040 Uiso 1 1 calc R . .
C20 C 0.2685(5) 0.8177(15) 0.1257(7) 0.048(3) Uani 1 1 d . . .
H20A H 0.2557 0.9297 0.1347 0.073 Uiso 1 1 calc R . .
H20B H 0.2363 0.7580 0.0818 0.073 Uiso 1 1 calc R . .
H20C H 0.3006 0.8277 0.1053 0.073 Uiso 1 1 calc R . .
C21 C 0.3476(5) 0.7362(17) 0.6354(6) 0.047(3) Uani 1 1 d . . .
H21A H 0.3475 0.8436 0.6056 0.056 Uiso 1 1 calc R . .
H21B H 0.3178 0.7423 0.6614 0.056 Uiso 1 1 calc R . .
C22 C 0.4070(5) 0.707(2) 0.7070(8) 0.064(4) Uani 1 1 d . . .
H22A H 0.4074 0.5981 0.7347 0.097 Uiso 1 1 calc R . .
H22B H 0.4151 0.7957 0.7509 0.097 Uiso 1 1 calc R . .
H22C H 0.4366 0.7081 0.6815 0.097 Uiso 1 1 calc R . .
N2 N 0.2846(3) 0.8152(9) 0.4116(4) 0.0215(14) Uani 1 1 d . . .
S3 S 0.35211(9) 0.8123(3) 0.29523(13) 0.0243(4) Uani 1 1 d . . .
S4 S 0.33121(10) 0.5679(3) 0.55832(15) 0.0317(5) Uani 1 1 d . . .
Cl3 Cl 0.33930(10) 0.4081(3) 0.37050(16) 0.0375(6) Uani 1 1 d . . .
Cl4 Cl 0.44053(10) 0.7821(3) 0.51215(15) 0.0369(6) Uani 1 1 d . . .
Co2 Co 0.35535(5) 0.66574(13) 0.43065(7) 0.0220(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.467(13) . ?
C1 S1 1.822(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.379(12) . ?
C2 C3 1.390(12) . ?
C3 C4 1.360(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(13) . ?
C5 H5 0.9500 . ?
C6 N1 1.353(10) . ?
C6 C7 1.517(13) . ?
C7 S2 1.822(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.520(14) . ?
C8 S1 1.805(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.520(15) . ?
C10 S2 1.811(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N1 Co1 2.048(7) . ?
S1 Co1 2.521(2) . ?
S2 Co1 2.518(3) . ?
Cl1 Co1 2.268(3) . ?
Cl2 Co1 2.274(2) . ?
C12 C13 1.510(11) . ?
C12 S3 1.818(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N2 1.381(11) . ?
C13 C14 1.387(12) . ?
C14 C15 1.356(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(13) . ?
C16 H16 0.9500 . ?
C17 N2 1.321(10) . ?
C17 C18 1.535(13) . ?
C18 S4 1.827(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.546(14) . ?
C19 S3 1.809(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.528(15) . ?
C21 S4 1.791(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N2 Co2 2.054(7) . ?
S3 Co2 2.502(2) . ?
S4 Co2 2.528(2) . ?
Cl3 Co2 2.255(2) . ?
Cl4 Co2 2.245(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 113.0(6) . . ?
C2 C1 H1A 109.0 . . ?
S1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C3 118.9(8) . . ?
N1 C2 C1 116.5(7) . . ?
C3 C2 C1 124.3(9) . . ?
C4 C3 C2 121.1(10) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.8(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 118.9(9) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 121.9(9) . . ?
N1 C6 C7 117.9(7) . . ?
C5 C6 C7 120.1(8) . . ?
C6 C7 S2 113.6(6) . . ?
C6 C7 H7A 108.8 . . ?
S2 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
S2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 S1 111.9(6) . . ?
C9 C8 H8A 109.2 . . ?
S1 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
S1 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 S2 115.3(7) . . ?
C11 C10 H10A 108.4 . . ?
S2 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
S2 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 N1 C2 119.2(7) . . ?
C6 N1 Co1 120.3(6) . . ?
C2 N1 Co1 120.1(5) . . ?
C8 S1 C1 99.6(5) . . ?
C8 S1 Co1 111.7(3) . . ?
C1 S1 Co1 90.5(3) . . ?
C10 S2 C7 104.2(5) . . ?
C10 S2 Co1 99.1(3) . . ?
C7 S2 Co1 90.9(3) . . ?
N1 Co1 Cl1 108.5(2) . . ?
N1 Co1 Cl2 126.6(2) . . ?
Cl1 Co1 Cl2 124.87(10) . . ?
N1 Co1 S2 81.5(2) . . ?
Cl1 Co1 S2 93.72(9) . . ?
Cl2 Co1 S2 95.17(9) . . ?
N1 Co1 S1 82.3(2) . . ?
Cl1 Co1 S1 99.01(10) . . ?
Cl2 Co1 S1 88.09(8) . . ?
S2 Co1 S1 161.90(8) . . ?
C13 C12 S3 114.2(6) . . ?
C13 C12 H12A 108.7 . . ?
S3 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
S3 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N2 C13 C14 120.7(8) . . ?
N2 C13 C12 117.9(7) . . ?
C14 C13 C12 121.3(8) . . ?
C15 C14 C13 118.4(9) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 121.2(9) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 117.9(9) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
N2 C17 C16 123.1(9) . . ?
N2 C17 C18 116.3(8) . . ?
C16 C17 C18 120.7(8) . . ?
C17 C18 S4 110.5(6) . . ?
C17 C18 H18A 109.6 . . ?
S4 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
S4 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 S3 112.6(7) . . ?
C20 C19 H19A 109.1 . . ?
S3 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S3 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S4 109.4(9) . . ?
C22 C21 H21A 109.8 . . ?
S4 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
S4 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 N2 C13 118.6(7) . . ?
C17 N2 Co2 121.4(6) . . ?
C13 N2 Co2 119.6(5) . . ?
C19 S3 C12 100.7(4) . . ?
C19 S3 Co2 102.2(3) . . ?
C12 S3 Co2 92.0(3) . . ?
C21 S4 C18 99.8(5) . . ?
C21 S4 Co2 107.5(4) . . ?
C18 S4 Co2 89.5(3) . . ?
N2 Co2 Cl4 114.6(2) . . ?
N2 Co2 Cl3 117.6(2) . . ?
Cl4 Co2 Cl3 127.84(10) . . ?
N2 Co2 S3 81.63(19) . . ?
Cl4 Co2 S3 92.76(9) . . ?
Cl3 Co2 S3 95.25(9) . . ?
N2 Co2 S4 81.18(19) . . ?
Cl4 Co2 S4 95.50(9) . . ?
Cl3 Co2 S4 91.59(9) . . ?
S3 Co2 S4 162.76(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 N1 43.9(11) . . . . ?
S1 C1 C2 C3 -142.7(8) . . . . ?
N1 C2 C3 C4 3.0(15) . . . . ?
C1 C2 C3 C4 -170.3(10) . . . . ?
C2 C3 C4 C5 -0.2(18) . . . . ?
C3 C4 C5 C6 -2.0(17) . . . . ?
C4 C5 C6 N1 1.5(15) . . . . ?
C4 C5 C6 C7 -176.1(10) . . . . ?
N1 C6 C7 S2 28.5(11) . . . . ?
C5 C6 C7 S2 -153.8(8) . . . . ?
C5 C6 N1 C2 1.2(13) . . . . ?
C7 C6 N1 C2 178.9(8) . . . . ?
C5 C6 N1 Co1 -172.6(7) . . . . ?
C7 C6 N1 Co1 5.1(10) . . . . ?
C3 C2 N1 C6 -3.4(12) . . . . ?
C1 C2 N1 C6 170.4(8) . . . . ?
C3 C2 N1 Co1 170.4(7) . . . . ?
C1 C2 N1 Co1 -15.8(10) . . . . ?
C9 C8 S1 C1 83.8(8) . . . . ?
C9 C8 S1 Co1 178.3(6) . . . . ?
C2 C1 S1 C8 70.6(8) . . . . ?
C2 C1 S1 Co1 -41.5(7) . . . . ?
C11 C10 S2 C7 56.6(9) . . . . ?
C11 C10 S2 Co1 149.8(8) . . . . ?
C6 C7 S2 C10 62.0(8) . . . . ?
C6 C7 S2 Co1 -37.7(7) . . . . ?
C6 N1 Co1 Cl1 66.7(6) . . . . ?
C2 N1 Co1 Cl1 -107.1(6) . . . . ?
C6 N1 Co1 Cl2 -114.6(6) . . . . ?
C2 N1 Co1 Cl2 71.7(7) . . . . ?
C6 N1 Co1 S2 -24.4(6) . . . . ?
C2 N1 Co1 S2 161.8(6) . . . . ?
C6 N1 Co1 S1 163.6(6) . . . . ?
C2 N1 Co1 S1 -10.1(6) . . . . ?
C10 S2 Co1 N1 -74.6(4) . . . . ?
C7 S2 Co1 N1 29.9(4) . . . . ?
C10 S2 Co1 Cl1 177.2(3) . . . . ?
C7 S2 Co1 Cl1 -78.3(3) . . . . ?
C10 S2 Co1 Cl2 51.7(3) . . . . ?
C7 S2 Co1 Cl2 156.2(3) . . . . ?
C10 S2 Co1 S1 -48.1(5) . . . . ?
C7 S2 Co1 S1 56.4(5) . . . . ?
C8 S1 Co1 N1 -75.5(4) . . . . ?
C1 S1 Co1 N1 25.1(4) . . . . ?
C8 S1 Co1 Cl1 32.2(4) . . . . ?
C1 S1 Co1 Cl1 132.8(3) . . . . ?
C8 S1 Co1 Cl2 157.2(4) . . . . ?
C1 S1 Co1 Cl2 -102.2(3) . . . . ?
C8 S1 Co1 S2 -102.0(4) . . . . ?
C1 S1 Co1 S2 -1.4(5) . . . . ?
S3 C12 C13 N2 24.5(9) . . . . ?
S3 C12 C13 C14 -158.4(7) . . . . ?
N2 C13 C14 C15 -3.4(13) . . . . ?
C12 C13 C14 C15 179.6(8) . . . . ?
C13 C14 C15 C16 2.8(14) . . . . ?
C14 C15 C16 C17 -2.4(14) . . . . ?
C15 C16 C17 N2 2.7(14) . . . . ?
C15 C16 C17 C18 -177.9(9) . . . . ?
N2 C17 C18 S4 43.8(10) . . . . ?
C16 C17 C18 S4 -135.6(8) . . . . ?
C16 C17 N2 C13 -3.3(12) . . . . ?
C18 C17 N2 C13 177.3(7) . . . . ?
C16 C17 N2 Co2 169.0(7) . . . . ?
C18 C17 N2 Co2 -10.4(10) . . . . ?
C14 C13 N2 C17 3.6(11) . . . . ?
C12 C13 N2 C17 -179.3(7) . . . . ?
C14 C13 N2 Co2 -168.8(6) . . . . ?
C12 C13 N2 Co2 8.3(9) . . . . ?
C20 C19 S3 C12 71.9(8) . . . . ?
C20 C19 S3 Co2 166.3(7) . . . . ?
C13 C12 S3 C19 67.1(7) . . . . ?
C13 C12 S3 Co2 -35.7(6) . . . . ?
C22 C21 S4 C18 169.2(8) . . . . ?
C22 C21 S4 Co2 -98.2(8) . . . . ?
C17 C18 S4 C21 62.8(8) . . . . ?
C17 C18 S4 Co2 -44.9(6) . . . . ?
C17 N2 Co2 Cl4 -108.6(6) . . . . ?
C13 N2 Co2 Cl4 63.6(6) . . . . ?
C17 N2 Co2 Cl3 70.6(7) . . . . ?
C13 N2 Co2 Cl3 -117.2(5) . . . . ?
C17 N2 Co2 S3 162.2(7) . . . . ?
C13 N2 Co2 S3 -25.6(5) . . . . ?
C17 N2 Co2 S4 -16.6(6) . . . . ?
C13 N2 Co2 S4 155.6(6) . . . . ?
C19 S3 Co2 N2 -71.9(4) . . . . ?
C12 S3 Co2 N2 29.5(3) . . . . ?
C19 S3 Co2 Cl4 173.6(3) . . . . ?
C12 S3 Co2 Cl4 -85.0(3) . . . . ?
C19 S3 Co2 Cl3 45.2(3) . . . . ?
C12 S3 Co2 Cl3 146.6(3) . . . . ?
C19 S3 Co2 S4 -67.8(4) . . . . ?
C12 S3 Co2 S4 33.7(4) . . . . ?
C21 S4 Co2 N2 -69.6(4) . . . . ?
C18 S4 Co2 N2 30.5(4) . . . . ?
C21 S4 Co2 Cl4 44.4(4) . . . . ?
C18 S4 Co2 Cl4 144.6(3) . . . . ?
C21 S4 Co2 Cl3 172.7(4) . . . . ?
C18 S4 Co2 Cl3 -87.1(3) . . . . ?
C21 S4 Co2 S3 -73.8(5) . . . . ?
C18 S4 Co2 S3 26.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.107


_database_code_depnum_ccdc_archive 'CCDC 984367'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_update_record             
;
2014-01-30 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H25 Cl2 Co N S2'
_chemical_formula_weight         413.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   34.5930(9)
_cell_length_b                   7.6101(2)
_cell_length_c                   15.5012(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7340(10)
_cell_angle_gamma                90.00
_cell_volume                     4022.04(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7018
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.10
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.20
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_max          0.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_process_details   'Bruker (2005). SAINT+'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16675
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3959
_reflns_number_gt                2934
_reflns_threshold_expression     >2sigma(I)

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


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The butyl groups in this structure were found to be disordered and were 
as a consequence refined over two positions with isotropic thermal parameters 
with a common Uiso parameter which was allowed to refine. Large ellipsoids 
represent an approximation of the conformations of the butyl groups.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1589P)²+3.6900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3959
_refine_ls_number_parameters     168
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2428
_refine_ls_wR_factor_gt          0.2236
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1640(2) -0.0463(9) 0.4198(4) 0.108(2) Uani 1 1 d . A .
H1A H 0.1868 -0.1260 0.4218 0.129 Uiso 1 1 calc R . .
H1B H 0.1501 -0.0429 0.3585 0.129 Uiso 1 1 calc R . .
C2 C 0.17945(15) 0.1390(7) 0.4453(3) 0.0736(12) Uani 1 1 d . . .
C3 C 0.19075(18) 0.2493(10) 0.3856(3) 0.0921(17) Uani 1 1 d . . .
H3 H 0.1871 0.2168 0.3256 0.111 Uiso 1 1 calc R . .
C4 C 0.20710(19) 0.4045(10) 0.4115(4) 0.100(2) Uani 1 1 d . . .
H4 H 0.2154 0.4812 0.3699 0.120 Uiso 1 1 calc R . .
C5 C 0.21189(18) 0.4532(8) 0.4984(4) 0.0875(16) Uani 1 1 d . . .
H5 H 0.2231 0.5633 0.5177 0.105 Uiso 1 1 calc R . .
C6 C 0.19961(14) 0.3345(6) 0.5567(3) 0.0661(11) Uani 1 1 d . . .
C7 C 0.20734(17) 0.3752(7) 0.6520(3) 0.0796(14) Uani 1 1 d . A .
H7A H 0.2082 0.5044 0.6597 0.096 Uiso 1 1 calc R . .
H7B H 0.2334 0.3283 0.6777 0.096 Uiso 1 1 calc R . .
C8 C 0.0841(5) -0.039(3) 0.449(3) 0.185(2) Uiso 0.50 1 d PD A 1
H8A H 0.0744 -0.0788 0.3885 0.222 Uiso 0.50 1 calc PR A 1
H8B H 0.0658 -0.0833 0.4865 0.222 Uiso 0.50 1 calc PR A 1
C9 C 0.0830(4) 0.161(3) 0.4503(17) 0.185(2) Uiso 0.50 1 d PD A 1
H9A H 0.1006 0.2080 0.4118 0.222 Uiso 0.50 1 calc PR A 1
H9B H 0.0923 0.2035 0.5105 0.222 Uiso 0.50 1 calc PR A 1
C10 C 0.0414(5) 0.224(2) 0.4188(17) 0.185(2) Uiso 0.50 1 d PD A 1
H10A H 0.0389 0.3423 0.4438 0.222 Uiso 0.50 1 calc PR A 1
H10B H 0.0380 0.2377 0.3545 0.222 Uiso 0.50 1 calc PR A 1
C11 C 0.0074(5) 0.114(3) 0.4390(17) 0.185(2) Uiso 0.50 1 d PD A 1
H11A H -0.0174 0.1681 0.4123 0.277 Uiso 0.50 1 calc PR A 1
H11B H 0.0086 0.1068 0.5026 0.277 Uiso 0.50 1 calc PR A 1
H11C H 0.0091 -0.0049 0.4153 0.277 Uiso 0.50 1 calc PR A 1
C8B C 0.0897(6) -0.003(2) 0.442(2) 0.185(2) Uiso 0.50 1 d PD A 2
H8C H 0.0785 0.0465 0.4910 0.222 Uiso 0.50 1 calc PR A 2
H8D H 0.0987 0.0961 0.4089 0.222 Uiso 0.50 1 calc PR A 2
C9B C 0.0572(5) -0.099(2) 0.3812(16) 0.185(2) Uiso 0.50 1 d PD A 2
H9C H 0.0454 -0.1895 0.4143 0.222 Uiso 0.50 1 calc PR A 2
H9D H 0.0681 -0.1573 0.3335 0.222 Uiso 0.50 1 calc PR A 2
C10B C 0.0263(5) 0.034(2) 0.3430(16) 0.185(2) Uiso 0.50 1 d PD A 2
H10C H 0.0251 0.1252 0.3882 0.222 Uiso 0.50 1 calc PR A 2
H10D H 0.0356 0.0931 0.2935 0.222 Uiso 0.50 1 calc PR A 2
C11B C -0.0154(4) -0.028(3) 0.3106(17) 0.185(2) Uiso 0.50 1 d PD A 2
H11D H -0.0332 0.0283 0.3453 0.277 Uiso 0.50 1 calc PR A 2
H11E H -0.0167 -0.1554 0.3167 0.277 Uiso 0.50 1 calc PR A 2
H11F H -0.0232 0.0047 0.2489 0.277 Uiso 0.50 1 calc PR A 2
C12 C 0.1336(5) 0.441(3) 0.6631(11) 0.185(2) Uiso 0.581(8) 1 d PD A 1
H12A H 0.1440 0.5606 0.6767 0.222 Uiso 0.581(8) 1 calc PR A 1
H12B H 0.1299 0.4270 0.5988 0.222 Uiso 0.581(8) 1 calc PR A 1
C13 C 0.0932(5) 0.433(3) 0.6891(10) 0.185(2) Uiso 0.581(8) 1 d PD A 1
H13A H 0.0816 0.3151 0.6761 0.222 Uiso 0.581(8) 1 calc PR A 1
H13B H 0.0757 0.5208 0.6552 0.222 Uiso 0.581(8) 1 calc PR A 1
C14 C 0.0971(5) 0.471(3) 0.7864(10) 0.185(2) Uiso 0.581(8) 1 d PD A 1
H14A H 0.1119 0.5827 0.7983 0.222 Uiso 0.581(8) 1 calc PR A 1
H14B H 0.1134 0.3773 0.8183 0.222 Uiso 0.581(8) 1 calc PR A 1
C15 C 0.0599(6) 0.487(3) 0.8257(12) 0.185(2) Uiso 0.581(8) 1 d PD A 1
H15A H 0.0667 0.5128 0.8884 0.277 Uiso 0.581(8) 1 calc PR A 1
H15B H 0.0453 0.3763 0.8175 0.277 Uiso 0.581(8) 1 calc PR A 1
H15C H 0.0436 0.5823 0.7965 0.277 Uiso 0.581(8) 1 calc PR A 1
C12B C 0.1297(7) 0.434(4) 0.6931(17) 0.185(2) Uiso 0.419(8) 1 d PD A 2
H12C H 0.1138 0.4156 0.7399 0.222 Uiso 0.419(8) 1 calc PR A 2
H12D H 0.1391 0.5572 0.6970 0.222 Uiso 0.419(8) 1 calc PR A 2
C13B C 0.1041(6) 0.405(4) 0.6048(15) 0.185(2) Uiso 0.419(8) 1 d PD A 2
H13C H 0.0983 0.2781 0.5960 0.222 Uiso 0.419(8) 1 calc PR A 2
H13D H 0.1179 0.4455 0.5575 0.222 Uiso 0.419(8) 1 calc PR A 2
C14B C 0.0661(5) 0.507(3) 0.6014(16) 0.185(2) Uiso 0.419(8) 1 d PD A 2
H14C H 0.0725 0.6200 0.6320 0.222 Uiso 0.419(8) 1 calc PR A 2
H14D H 0.0560 0.5347 0.5393 0.222 Uiso 0.419(8) 1 calc PR A 2
C15B C 0.0328(6) 0.423(4) 0.640(2) 0.185(2) Uiso 0.419(8) 1 d PD A 2
H15D H 0.0116 0.5089 0.6388 0.277 Uiso 0.419(8) 1 calc PR A 2
H15E H 0.0424 0.3868 0.7000 0.277 Uiso 0.419(8) 1 calc PR A 2
H15F H 0.0230 0.3206 0.6045 0.277 Uiso 0.419(8) 1 calc PR A 2
N1 N 0.18286(11) 0.1835(5) 0.5303(2) 0.0623(9) Uani 1 1 d . . .
S1 S 0.13199(6) -0.1369(2) 0.48584(10) 0.1059(6) Uani 1 1 d D . .
S2 S 0.17153(5) 0.28640(19) 0.71036(8) 0.0861(5) Uani 1 1 d D . .
Co1 Co 0.15952(2) 0.01922(8) 0.62045(4) 0.0676(3) Uani 1 1 d . A .
Cl1 Cl 0.21441(4) -0.14598(17) 0.66247(8) 0.0828(4) Uani 1 1 d . . .
Cl2 Cl 0.10914(5) -0.0629(2) 0.68866(11) 0.1039(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.535(8) . ?
C1 S1 1.770(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.347(5) . ?
C2 C3 1.355(8) . ?
C3 C4 1.341(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(7) . ?
C5 H5 0.9500 . ?
C6 N1 1.320(6) . ?
C6 C7 1.489(6) . ?
C7 S2 1.785(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.516(4) . ?
C8 S1 1.819(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8B C9B 1.519(4) . ?
C8B S1 1.818(10) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B C10B 1.519(4) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.519(4) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12 C13 1.517(4) . ?
C12 S2 1.821(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12B C13B 1.517(4) . ?
C12B S2 1.818(10) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.520(4) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.519(4) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
N1 Co1 2.133(3) . ?
S1 Co1 2.4496(15) . ?
S2 Co1 2.4604(14) . ?
Co1 Cl2 2.2734(17) . ?
Co1 Cl1 2.2787(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 115.7(4) . . ?
C2 C1 H1A 108.4 . . ?
S1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
S1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
N1 C2 C3 121.7(5) . . ?
N1 C2 C1 116.9(5) . . ?
C3 C2 C1 121.4(5) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 117.3(6) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
N1 C6 C5 122.0(5) . . ?
N1 C6 C7 118.9(4) . . ?
C5 C6 C7 119.0(5) . . ?
C6 C7 S2 113.6(4) . . ?
C6 C7 H7A 108.8 . . ?
S2 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
S2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 S1 115.5(13) . . ?
C9 C8 H8A 108.4 . . ?
S1 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
S1 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 109.7(9) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 118.9(10) . . ?
C11 C10 H10A 107.6 . . ?
C9 C10 H10A 107.6 . . ?
C11 C10 H10B 107.6 . . ?
C9 C10 H10B 107.6 . . ?
H10A C10 H10B 107.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9B C8B S1 115.5(11) . . ?
C9B C8B H8C 108.4 . . ?
S1 C8B H8C 108.4 . . ?
C9B C8B H8D 108.4 . . ?
S1 C8B H8D 108.4 . . ?
H8C C8B H8D 107.5 . . ?
C8B C9B C10B 108.7(9) . . ?
C8B C9B H9C 109.9 . . ?
C10B C9B H9C 109.9 . . ?
C8B C9B H9D 109.9 . . ?
C10B C9B H9D 109.9 . . ?
H9C C9B H9D 108.3 . . ?
C11B C10B C9B 119.3(11) . . ?
C11B C10B H10C 107.5 . . ?
C9B C10B H10C 107.5 . . ?
C11B C10B H10D 107.5 . . ?
C9B C10B H10D 107.5 . . ?
H10C C10B H10D 107.0 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C12 S2 120.1(13) . . ?
C13 C12 H12A 107.3 . . ?
S2 C12 H12A 107.3 . . ?
C13 C12 H12B 107.3 . . ?
S2 C12 H12B 107.3 . . ?
H12A C12 H12B 106.9 . . ?
C12 C13 C14 108.9(9) . . ?
C12 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 C15 118.2(10) . . ?
C13 C14 H14A 107.8 . . ?
C15 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 . . ?
C15 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13B C12B S2 111.8(14) . . ?
C13B C12B H12C 109.3 . . ?
S2 C12B H12C 109.3 . . ?
C13B C12B H12D 109.3 . . ?
S2 C12B H12D 109.3 . . ?
H12C C12B H12D 107.9 . . ?
C12B C13B C14B 109.0(10) . . ?
C12B C13B H13C 109.9 . . ?
C14B C13B H13C 109.9 . . ?
C12B C13B H13D 109.9 . . ?
C14B C13B H13D 109.9 . . ?
H13C C13B H13D 108.3 . . ?
C15B C14B C13B 118.8(11) . . ?
C15B C14B H14C 107.6 . . ?
C13B C14B H14C 107.6 . . ?
C15B C14B H14D 107.6 . . ?
C13B C14B H14D 107.6 . . ?
H14C C14B H14D 107.1 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C6 N1 C2 118.9(4) . . ?
C6 N1 Co1 120.2(3) . . ?
C2 N1 Co1 120.9(3) . . ?
C1 S1 C8B 96.1(12) . . ?
C1 S1 C8 106.5(12) . . ?
C1 S1 Co1 96.5(2) . . ?
C8B S1 Co1 102.9(8) . . ?
C8 S1 Co1 105.7(11) . . ?
C7 S2 C12B 107.2(12) . . ?
C7 S2 C12 93.9(6) . . ?
C7 S2 Co1 95.22(17) . . ?
C12B S2 Co1 112.0(9) . . ?
C12 S2 Co1 105.3(8) . . ?
N1 Co1 Cl2 150.53(11) . . ?
N1 Co1 Cl1 96.96(10) . . ?
Cl2 Co1 Cl1 112.51(6) . . ?
N1 Co1 S1 82.07(11) . . ?
Cl2 Co1 S1 92.56(7) . . ?
Cl1 Co1 S1 99.27(7) . . ?
N1 Co1 S2 80.80(10) . . ?
Cl2 Co1 S2 91.89(6) . . ?
Cl1 Co1 S2 103.96(6) . . ?
S1 Co1 S2 152.55(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 N1 28.9(7) . . . . ?
S1 C1 C2 C3 -154.0(5) . . . . ?
N1 C2 C3 C4 2.5(9) . . . . ?
C1 C2 C3 C4 -174.5(6) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C4 C5 C6 N1 -2.2(8) . . . . ?
C4 C5 C6 C7 174.8(5) . . . . ?
N1 C6 C7 S2 -33.0(6) . . . . ?
C5 C6 C7 S2 149.9(4) . . . . ?
S1 C8 C9 C10 -180(2) . . . . ?
C8 C9 C10 C11 33(3) . . . . ?
S1 C8B C9B C10B -174(2) . . . . ?
C8B C9B C10B C11B -156(3) . . . . ?
S2 C12 C13 C14 63(3) . . . . ?
C12 C13 C14 C15 174.6(19) . . . . ?
S2 C12B C13B C14B 169.5(18) . . . . ?
C12B C13B C14B C15B -84(3) . . . . ?
C5 C6 N1 C2 3.6(7) . . . . ?
C7 C6 N1 C2 -173.4(4) . . . . ?
C5 C6 N1 Co1 -173.8(4) . . . . ?
C7 C6 N1 Co1 9.2(6) . . . . ?
C3 C2 N1 C6 -3.8(7) . . . . ?
C1 C2 N1 C6 173.4(5) . . . . ?
C3 C2 N1 Co1 173.6(4) . . . . ?
C1 C2 N1 Co1 -9.2(6) . . . . ?
C2 C1 S1 C8B 74.5(9) . . . . ?
C2 C1 S1 C8 79.2(10) . . . . ?
C2 C1 S1 Co1 -29.2(5) . . . . ?
C9B C8B S1 C1 106(2) . . . . ?
C9B C8B S1 C8 -50(8) . . . . ?
C9B C8B S1 Co1 -156(2) . . . . ?
C9 C8 S1 C1 -56(3) . . . . ?
C9 C8 S1 C8B -31(8) . . . . ?
C9 C8 S1 Co1 46(3) . . . . ?
C6 C7 S2 C12B -80.8(9) . . . . ?
C6 C7 S2 C12 -71.6(8) . . . . ?
C6 C7 S2 Co1 34.1(4) . . . . ?
C13B C12B S2 C7 79(2) . . . . ?
C13B C12B S2 C12 44(4) . . . . ?
C13B C12B S2 Co1 -24(3) . . . . ?
C13 C12 S2 C7 -179.6(16) . . . . ?
C13 C12 S2 C12B -33(4) . . . . ?
C13 C12 S2 Co1 83.9(16) . . . . ?
C6 N1 Co1 Cl2 88.5(4) . . . . ?
C2 N1 Co1 Cl2 -88.9(4) . . . . ?
C6 N1 Co1 Cl1 -92.0(3) . . . . ?
C2 N1 Co1 Cl1 90.6(3) . . . . ?
C6 N1 Co1 S1 169.6(3) . . . . ?
C2 N1 Co1 S1 -7.8(3) . . . . ?
C6 N1 Co1 S2 11.1(3) . . . . ?
C2 N1 Co1 S2 -166.3(3) . . . . ?
C1 S1 Co1 N1 18.2(3) . . . . ?
C8B S1 Co1 N1 -79.6(12) . . . . ?
C8 S1 Co1 N1 -91.0(11) . . . . ?
C1 S1 Co1 Cl2 169.1(3) . . . . ?
C8B S1 Co1 Cl2 71.3(12) . . . . ?
C8 S1 Co1 Cl2 59.9(11) . . . . ?
C1 S1 Co1 Cl1 -77.6(3) . . . . ?
C8B S1 Co1 Cl1 -175.4(12) . . . . ?
C8 S1 Co1 Cl1 173.2(11) . . . . ?
C1 S1 Co1 S2 70.0(3) . . . . ?
C8B S1 Co1 S2 -27.8(12) . . . . ?
C8 S1 Co1 S2 -39.2(11) . . . . ?
C7 S2 Co1 N1 -22.1(2) . . . . ?
C12B S2 Co1 N1 88.8(12) . . . . ?
C12 S2 Co1 N1 73.4(5) . . . . ?
C7 S2 Co1 Cl2 -173.3(2) . . . . ?
C12B S2 Co1 Cl2 -62.5(12) . . . . ?
C12 S2 Co1 Cl2 -77.9(5) . . . . ?
C7 S2 Co1 Cl1 72.9(2) . . . . ?
C12B S2 Co1 Cl1 -176.2(12) . . . . ?
C12 S2 Co1 Cl1 168.4(5) . . . . ?
C7 S2 Co1 S1 -74.1(2) . . . . ?
C12B S2 Co1 S1 36.8(12) . . . . ?
C12 S2 Co1 S1 21.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.100


_database_code_depnum_ccdc_archive 'CCDC 984368'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H17 Cl2 Co N S2'
_chemical_formula_weight         453.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   10.6720(5)
_cell_length_b                   8.4107(4)
_cell_length_c                   23.5413(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.791(2)
_cell_angle_gamma                90
_cell_volume                     1918.31(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    57820
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.393
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_T_max  0.8397
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;

 Carbon-bound H-atoms were placed in calculated positions [C---H = 0.97 Å for
 Methylene H atoms and 0.93 Å for aromatic H atoms; Uiso(H) = 
 1.2Ueq(C)] and were included in the refinement in the riding model 
 approximation. 

;


_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54122
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.906
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4594
_reflns_number_gt                4320
_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       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT-plus (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+36.8831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4594
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1876
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_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
C1 C -0.2188(6) 0.6060(7) 0.8003(3) 0.0124(11) Uani 1 1 d . . . . .
C2 C -0.3148(6) 0.6928(8) 0.7513(3) 0.0178(12) Uani 1 1 d . . . . .
H2 H -0.2946 0.7262 0.7184 0.021 Uiso 1 1 calc R U . . .
C3 C -0.4426(7) 0.7300(8) 0.7518(3) 0.0217(13) Uani 1 1 d . . . . .
H3 H -0.5068 0.7894 0.7193 0.026 Uiso 1 1 calc R U . . .
C4 C -0.4733(7) 0.6788(8) 0.8001(3) 0.0222(13) Uani 1 1 d . . . . .
H4 H -0.5585 0.7029 0.7999 0.027 Uiso 1 1 calc R U . . .
C5 C -0.3766(7) 0.5906(8) 0.8495(3) 0.0202(13) Uani 1 1 d . . . . .
H5 H -0.3982 0.5554 0.8817 0.024 Uiso 1 1 calc R U . . .
C6 C -0.2475(6) 0.5552(7) 0.8505(3) 0.0155(12) Uani 1 1 d . . . . .
H6 H -0.1819 0.4992 0.8837 0.019 Uiso 1 1 calc R U . . .
C7 C -0.0762(7) 0.3655(8) 0.7728(3) 0.0206(13) Uani 1 1 d . . . . .
H7A H -0.1657 0.3530 0.7379 0.025 Uiso 1 1 calc R U . . .
H7B H -0.0062 0.3412 0.7580 0.025 Uiso 1 1 calc R U . . .
C8 C -0.0645(6) 0.2479(7) 0.8236(3) 0.0151(11) Uani 1 1 d . . . . .
C9 C -0.1462(7) 0.1143(9) 0.8110(3) 0.0227(14) Uani 1 1 d . . . . .
H9 H -0.2153 0.0971 0.7711 0.027 Uiso 1 1 calc R U . . .
C10 C -0.1241(7) 0.0055(8) 0.8587(3) 0.0246(14) Uani 1 1 d . . . . .
H10 H -0.1801 -0.0838 0.8515 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0167(7) 0.0317(7) 0.9176(3) 0.0187(12) Uani 1 1 d . . . . .
H11 H 0.0021 -0.0413 0.9499 0.022 Uiso 1 1 calc R U . . .
C12 C 0.0609(6) 0.1691(7) 0.9269(3) 0.0148(11) Uani 1 1 d . . . . .
C13 C 0.1762(6) 0.2038(7) 0.9897(3) 0.0136(11) Uani 1 1 d . . . . .
H13A H 0.2135 0.1037 1.0104 0.016 Uiso 1 1 calc R U . . .
H13B H 0.1384 0.2598 1.0150 0.016 Uiso 1 1 calc R U . . .
C14 C 0.3941(6) 0.1925(7) 0.9509(3) 0.0150(11) Uani 1 1 d . . . . .
C15 C 0.3478(6) 0.0412(7) 0.9283(3) 0.0166(12) Uani 1 1 d . . . . .
H15 H 0.2703 -0.0009 0.9313 0.020 Uiso 1 1 calc R U . . .
C16 C 0.4188(7) -0.0471(8) 0.9010(3) 0.0197(13) Uani 1 1 d . . . . .
H16 H 0.3891 -0.1491 0.8862 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5327(7) 0.0161(8) 0.8958(3) 0.0200(13) Uani 1 1 d . . . . .
H17 H 0.5778 -0.0418 0.8764 0.024 Uiso 1 1 calc R U . . .
C18 C 0.5801(7) 0.1664(8) 0.9197(3) 0.0206(13) Uani 1 1 d . . . . .
H18 H 0.6584 0.2075 0.9171 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5117(6) 0.2549(8) 0.9473(3) 0.0182(12) Uani 1 1 d . . . . .
H19 H 0.5437 0.3554 0.9633 0.022 Uiso 1 1 calc R U . . .
Cl1 Cl 0.28292(16) 0.53823(19) 0.85361(7) 0.0205(3) Uani 1 1 d . . . . .
Cl2 Cl 0.10630(16) 0.64137(19) 0.97115(7) 0.0201(3) Uani 1 1 d . . . . .
Co1 Co 0.14290(8) 0.48803(9) 0.90100(4) 0.0132(2) Uani 1 1 d . . . . .
N1 N 0.0367(5) 0.2762(6) 0.8811(2) 0.0126(9) Uani 1 1 d . . . . .
S1 S -0.05633(15) 0.57092(19) 0.79912(7) 0.0160(3) Uani 1 1 d . . . . .
S2 S 0.31549(15) 0.32033(18) 0.98702(7) 0.0147(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(8) . ?
C1 C6 1.405(8) . ?
C1 S1 1.771(6) . ?
C2 C3 1.403(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.515(9) . ?
C7 S1 1.818(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.353(7) . ?
C8 C9 1.376(9) . ?
C9 C10 1.390(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(9) . ?
C11 H11 0.9300 . ?
C12 N1 1.344(8) . ?
C12 C13 1.505(8) . ?
C13 S2 1.804(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.388(9) . ?
C14 C19 1.396(8) . ?
C14 S2 1.783(6) . ?
C15 C16 1.396(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
Cl1 Co1 2.2481(16) . ?
Cl2 Co1 2.2548(17) . ?
Co1 N1 2.057(5) . ?
Co1 S2 2.5208(17) . ?
Co1 S1 2.5460(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.9(5) . . ?
C2 C1 S1 117.5(4) . . ?
C6 C1 S1 121.5(5) . . ?
C1 C2 C3 119.6(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C8 C7 S1 113.1(4) . . ?
C8 C7 H7A 109.0 . . ?
S1 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
S1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C9 121.8(6) . . ?
N1 C8 C7 116.2(6) . . ?
C9 C8 C7 121.9(6) . . ?
C8 C9 C10 119.1(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N1 C12 C11 122.2(6) . . ?
N1 C12 C13 117.5(5) . . ?
C11 C12 C13 120.3(5) . . ?
C12 C13 S2 114.6(4) . . ?
C12 C13 H13A 108.6 . . ?
S2 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
S2 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C19 120.4(6) . . ?
C15 C14 S2 124.9(5) . . ?
C19 C14 S2 114.7(5) . . ?
C14 C15 C16 119.4(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 119.5(6) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
N1 Co1 Cl1 117.81(14) . . ?
N1 Co1 Cl2 114.49(14) . . ?
Cl1 Co1 Cl2 127.69(7) . . ?
N1 Co1 S2 81.13(14) . . ?
Cl1 Co1 S2 95.16(6) . . ?
Cl2 Co1 S2 91.39(6) . . ?
N1 Co1 S1 81.94(15) . . ?
Cl1 Co1 S1 86.99(6) . . ?
Cl2 Co1 S1 101.57(6) . . ?
S2 Co1 S1 161.84(6) . . ?
C12 N1 C8 119.3(5) . . ?
C12 N1 Co1 119.7(4) . . ?
C8 N1 Co1 120.9(4) . . ?
C1 S1 C7 100.9(3) . . ?
C1 S1 Co1 117.9(2) . . ?
C7 S1 Co1 89.6(2) . . ?
C14 S2 C13 104.4(3) . . ?
C14 S2 Co1 106.6(2) . . ?
C13 S2 Co1 89.84(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(9) . . . . ?
S1 C1 C2 C3 -177.0(5) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C4 C5 C6 C1 -1.7(9) . . . . ?
C2 C1 C6 C5 1.5(9) . . . . ?
S1 C1 C6 C5 178.2(5) . . . . ?
S1 C7 C8 N1 -42.1(7) . . . . ?
S1 C7 C8 C9 141.9(5) . . . . ?
N1 C8 C9 C10 0.0(10) . . . . ?
C7 C8 C9 C10 175.7(6) . . . . ?
C8 C9 C10 C11 -2.0(10) . . . . ?
C9 C10 C11 C12 2.3(10) . . . . ?
C10 C11 C12 N1 -0.5(9) . . . . ?
C10 C11 C12 C13 179.1(6) . . . . ?
N1 C12 C13 S2 -29.6(7) . . . . ?
C11 C12 C13 S2 150.8(5) . . . . ?
C19 C14 C15 C16 -1.0(9) . . . . ?
S2 C14 C15 C16 -179.9(5) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C15 C16 C17 C18 2.1(9) . . . . ?
C16 C17 C18 C19 -1.7(10) . . . . ?
C17 C18 C19 C14 -0.1(10) . . . . ?
C15 C14 C19 C18 1.5(9) . . . . ?
S2 C14 C19 C18 -179.5(5) . . . . ?
C11 C12 N1 C8 -1.6(9) . . . . ?
C13 C12 N1 C8 178.8(5) . . . . ?
C11 C12 N1 Co1 173.5(4) . . . . ?
C13 C12 N1 Co1 -6.1(7) . . . . ?
C9 C8 N1 C12 1.8(9) . . . . ?
C7 C8 N1 C12 -174.1(5) . . . . ?
C9 C8 N1 Co1 -173.2(5) . . . . ?
C7 C8 N1 Co1 10.8(7) . . . . ?
C2 C1 S1 C7 -102.6(5) . . . . ?
C6 C1 S1 C7 80.6(5) . . . . ?
C2 C1 S1 Co1 162.0(4) . . . . ?
C6 C1 S1 Co1 -14.7(6) . . . . ?
C8 C7 S1 C1 -75.9(5) . . . . ?
C8 C7 S1 Co1 42.4(5) . . . . ?
C15 C14 S2 C13 2.8(6) . . . . ?
C19 C14 S2 C13 -176.2(5) . . . . ?
C15 C14 S2 Co1 -91.4(5) . . . . ?
C19 C14 S2 Co1 89.6(5) . . . . ?
C12 C13 S2 C14 -67.6(5) . . . . ?
C12 C13 S2 Co1 39.5(4) . . . . ?

_refine_diff_density_max         1.874
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.198

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 984369'
