# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_tn356
_database_code_depnum_ccdc_archive 'CCDC 1401784'
_audit_update_record             
;
2015-05-19 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cl2 Co N4 S2'
_chemical_formula_sum            'C26 H20 Cl2 Co N4 S2'
_chemical_formula_weight         582.41

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

_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                   9.0456(4)
_cell_length_b                   10.8405(5)
_cell_length_c                   14.9413(6)
_cell_angle_alpha                73.393(3)
_cell_angle_beta                 83.369(4)
_cell_angle_gamma                68.356(3)
_cell_volume                     1304.94(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      26.99

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             594
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7951
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18952
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.095
_diffrn_reflns_theta_max         26.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5692
_reflns_number_gt                4342
_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       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+0.6613P] 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     SHELXL
_refine_ls_extinction_coef       0.0046(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5692
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.02856(13) Uani 1 2 d S . P . .
Co2 Co 0.0000 1.0000 0.5000 0.03031(13) Uani 1 2 d S . P . .
N1 N 0.9059(3) 0.1532(2) 0.56878(15) 0.0350(5) Uani 1 1 d . . . . .
C1 C 0.8258(3) 0.2488(2) 0.59397(16) 0.0288(5) Uani 1 1 d . . . . .
S1 S 0.71075(8) 0.38404(6) 0.62856(4) 0.03480(16) Uani 1 1 d . . . . .
N2 N 0.3960(2) 0.6495(2) 0.57045(14) 0.0338(5) Uani 1 1 d . . . . .
C2 C 0.3273(3) 0.7504(3) 0.59180(16) 0.0296(5) Uani 1 1 d . . . . .
S2 S 0.22997(8) 0.89464(7) 0.62019(5) 0.04085(18) Uani 1 1 d . . . . .
N11 N 0.6392(2) 0.6184(2) 0.41734(14) 0.0326(4) Uani 1 1 d . . . . .
C11 C 0.7899(3) 0.5561(3) 0.39358(19) 0.0384(6) Uani 1 1 d . . . . .
H11 H 0.8374 0.4594 0.4178 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8799(3) 0.6265(3) 0.33520(19) 0.0391(6) Uani 1 1 d . . . . .
H12 H 0.9866 0.5778 0.3203 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8150(3) 0.7666(3) 0.29868(17) 0.0357(6) Uani 1 1 d . . . . .
C14 C 0.6581(3) 0.8316(3) 0.32430(18) 0.0374(6) Uani 1 1 d . . . . .
H14 H 0.6082 0.9283 0.3014 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5759(3) 0.7555(3) 0.38259(18) 0.0357(5) Uani 1 1 d . . . . .
H15 H 0.4693 0.8019 0.3991 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9072(3) 0.8478(3) 0.23395(19) 0.0410(6) Uani 1 1 d . . . . .
H16A H 1.0180 0.7852 0.2289 0.049 Uiso 1 1 calc R U . . .
H16B H 0.9106 0.9191 0.2619 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8396(3) 0.9168(3) 0.13675(18) 0.0373(6) Uani 1 1 d . . . . .
C18 C 0.7784(4) 0.8513(3) 0.0905(2) 0.0471(7) Uani 1 1 d . . . . .
H18 H 0.7749 0.7628 0.1217 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7229(4) 0.9126(3) 0.0001(2) 0.0508(7) Uani 1 1 d . . . . .
H19 H 0.6807 0.8671 -0.0303 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7295(4) 1.0402(3) -0.04520(19) 0.0459(7) Uani 1 1 d . . . . .
C21 C 0.7886(4) 1.1074(3) -0.0014(2) 0.0482(7) Uani 1 1 d . . . . .
H21 H 0.7929 1.1954 -0.0333 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8420(3) 1.0460(3) 0.0896(2) 0.0427(6) Uani 1 1 d . . . . .
H22 H 0.8809 1.0935 0.1201 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.66277(12) 1.11876(10) -0.15946(5) 0.0683(3) Uani 1 1 d . . . . .
N31 N -0.1291(3) 0.8826(2) 0.59214(14) 0.0356(5) Uani 1 1 d . . . . .
C31 C -0.1874(3) 0.8038(3) 0.56237(19) 0.0407(6) Uani 1 1 d . . . . .
H31 H -0.1711 0.8017 0.4988 0.049 Uiso 1 1 calc R U . . .
C32 C -0.2694(3) 0.7264(3) 0.61932(19) 0.0420(6) Uani 1 1 d . . . . .
H32 H -0.3078 0.6723 0.5947 0.050 Uiso 1 1 calc R U . . .
C33 C -0.2963(3) 0.7266(3) 0.71213(19) 0.0418(6) Uani 1 1 d . . . . .
C34 C -0.2372(4) 0.8089(3) 0.7425(2) 0.0517(8) Uani 1 1 d . . . . .
H34 H -0.2526 0.8134 0.8056 0.062 Uiso 1 1 calc R U . . .
C35 C -0.1565(4) 0.8839(3) 0.68143(19) 0.0447(7) Uani 1 1 d . . . . .
H35 H -0.1181 0.9397 0.7042 0.054 Uiso 1 1 calc R U . . .
C36 C -0.3884(4) 0.6438(4) 0.7758(2) 0.0533(8) Uani 1 1 d . . . . .
H36A H -0.5025 0.7022 0.7737 0.064 Uiso 1 1 calc R U . . .
H36B H -0.3777 0.5649 0.7515 0.064 Uiso 1 1 calc R U . . .
C37 C -0.3363(3) 0.5899(3) 0.87602(19) 0.0418(6) Uani 1 1 d . . . . .
C38 C -0.4291(4) 0.6451(3) 0.9449(2) 0.0488(7) Uani 1 1 d . . . . .
H38 H -0.5266 0.7197 0.9285 0.059 Uiso 1 1 calc R U . . .
C39 C -0.3827(4) 0.5937(4) 1.0377(2) 0.0574(8) Uani 1 1 d . . . . .
H39 H -0.4483 0.6324 1.0844 0.069 Uiso 1 1 calc R U . . .
C40 C -0.2419(4) 0.4869(4) 1.0612(2) 0.0570(8) Uani 1 1 d . . . . .
C41 C -0.1454(4) 0.4308(4) 0.9940(3) 0.0625(9) Uani 1 1 d . . . . .
H41 H -0.0467 0.3578 1.0107 0.075 Uiso 1 1 calc R U . . .
C42 C -0.1935(4) 0.4819(3) 0.9025(2) 0.0553(8) Uani 1 1 d . . . . .
H42 H -0.1275 0.4424 0.8563 0.066 Uiso 1 1 calc R U . . .
Cl2 Cl -0.18549(17) 0.42028(16) 1.17741(7) 0.1045(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
Co1 N2 2.060(2) 2_666 ?
Co1 N2 2.060(2) . ?
Co1 N11 2.165(2) 2_666 ?
Co1 N11 2.165(2) . ?
Co1 S1 2.5694(7) 2_666 ?
Co1 S1 2.5694(7) . ?
Co2 N1 2.066(2) 2_666 ?
Co2 N1 2.066(2) 1_465 ?
Co2 N31 2.145(2) . ?
Co2 N31 2.145(2) 2_576 ?
Co2 S2 2.6066(7) . ?
Co2 S2 2.6067(7) 2_576 ?
N1 C1 1.160(3) . ?
N1 Co2 2.066(2) 1_645 ?
C1 S1 1.638(2) . ?
N2 C2 1.156(3) . ?
C2 S2 1.636(2) . ?
N11 C11 1.337(3) . ?
N11 C15 1.344(3) . ?
C11 C12 1.385(4) . ?
C12 C13 1.376(4) . ?
C13 C14 1.396(4) . ?
C13 C16 1.508(4) . ?
C14 C15 1.372(4) . ?
C16 C17 1.513(4) . ?
C17 C22 1.383(4) . ?
C17 C18 1.395(4) . ?
C18 C19 1.384(4) . ?
C19 C20 1.375(4) . ?
C20 C21 1.373(4) . ?
C20 Cl1 1.741(3) . ?
C21 C22 1.387(4) . ?
N31 C35 1.331(3) . ?
N31 C31 1.345(3) . ?
C31 C32 1.372(4) . ?
C32 C33 1.381(4) . ?
C33 C34 1.388(4) . ?
C33 C36 1.512(4) . ?
C34 C35 1.373(4) . ?
C36 C37 1.505(4) . ?
C37 C38 1.379(4) . ?
C37 C42 1.390(4) . ?
C38 C39 1.390(5) . ?
C39 C40 1.368(5) . ?
C40 C41 1.376(5) . ?
C40 Cl2 1.735(3) . ?
C41 C42 1.376(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N2 180.0 2_666 . ?
N2 Co1 N11 89.93(8) 2_666 2_666 ?
N2 Co1 N11 90.07(8) . 2_666 ?
N2 Co1 N11 90.07(8) 2_666 . ?
N2 Co1 N11 89.93(8) . . ?
N11 Co1 N11 180.0 2_666 . ?
N2 Co1 S1 86.73(6) 2_666 2_666 ?
N2 Co1 S1 93.27(6) . 2_666 ?
N11 Co1 S1 91.14(6) 2_666 2_666 ?
N11 Co1 S1 88.86(6) . 2_666 ?
N2 Co1 S1 93.27(6) 2_666 . ?
N2 Co1 S1 86.73(6) . . ?
N11 Co1 S1 88.86(6) 2_666 . ?
N11 Co1 S1 91.14(6) . . ?
S1 Co1 S1 180.0 2_666 . ?
N1 Co2 N1 180.0 2_666 1_465 ?
N1 Co2 N31 89.83(8) 2_666 . ?
N1 Co2 N31 90.17(8) 1_465 . ?
N1 Co2 N31 90.17(8) 2_666 2_576 ?
N1 Co2 N31 89.83(8) 1_465 2_576 ?
N31 Co2 N31 180.0 . 2_576 ?
N1 Co2 S2 94.23(6) 2_666 . ?
N1 Co2 S2 85.77(6) 1_465 . ?
N31 Co2 S2 90.03(6) . . ?
N31 Co2 S2 89.98(6) 2_576 . ?
N1 Co2 S2 85.77(6) 2_666 2_576 ?
N1 Co2 S2 94.23(6) 1_465 2_576 ?
N31 Co2 S2 89.97(6) . 2_576 ?
N31 Co2 S2 90.02(6) 2_576 2_576 ?
S2 Co2 S2 180.00(2) . 2_576 ?
C1 N1 Co2 164.9(2) . 1_645 ?
N1 C1 S1 179.2(2) . . ?
C1 S1 Co1 101.21(9) . . ?
C2 N2 Co1 165.8(2) . . ?
N2 C2 S2 179.1(2) . . ?
C2 S2 Co2 99.46(9) . . ?
C11 N11 C15 117.1(2) . . ?
C11 N11 Co1 120.81(17) . . ?
C15 N11 Co1 121.91(16) . . ?
N11 C11 C12 122.9(2) . . ?
C13 C12 C11 120.2(2) . . ?
C12 C13 C14 116.8(2) . . ?
C12 C13 C16 122.3(2) . . ?
C14 C13 C16 120.9(2) . . ?
C15 C14 C13 119.9(2) . . ?
N11 C15 C14 123.0(2) . . ?
C13 C16 C17 114.3(2) . . ?
C22 C17 C18 117.9(3) . . ?
C22 C17 C16 120.5(2) . . ?
C18 C17 C16 121.6(2) . . ?
C19 C18 C17 121.3(3) . . ?
C20 C19 C18 119.2(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 Cl1 119.0(2) . . ?
C19 C20 Cl1 120.2(2) . . ?
C20 C21 C22 119.6(3) . . ?
C17 C22 C21 121.1(3) . . ?
C35 N31 C31 116.3(2) . . ?
C35 N31 Co2 122.16(18) . . ?
C31 N31 Co2 121.49(17) . . ?
N31 C31 C32 123.2(2) . . ?
C31 C32 C33 120.4(3) . . ?
C32 C33 C34 116.3(3) . . ?
C32 C33 C36 121.3(3) . . ?
C34 C33 C36 122.4(3) . . ?
C35 C34 C33 120.2(3) . . ?
N31 C35 C34 123.6(3) . . ?
C37 C36 C33 114.5(2) . . ?
C38 C37 C42 117.7(3) . . ?
C38 C37 C36 121.2(3) . . ?
C42 C37 C36 121.1(3) . . ?
C37 C38 C39 121.3(3) . . ?
C40 C39 C38 119.4(3) . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 Cl2 119.5(3) . . ?
C41 C40 Cl2 119.7(3) . . ?
C42 C41 C40 119.2(3) . . ?
C41 C42 C37 121.7(3) . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_tn208
_database_code_depnum_ccdc_archive 'CCDC 1401785'
_audit_update_record             
;
2015-05-19 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H40 Cl4 Co N6 S2'
_chemical_formula_sum            'C50 H40 Cl4 Co N6 S2'
_chemical_formula_weight         989.73

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'

_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                   18.8098(13)
_cell_length_b                   9.5685(5)
_cell_length_c                   27.6126(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.867(7)
_cell_angle_gamma                90
_cell_volume                     4756.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.97

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             2036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    0.715
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7998
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20774
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         25.969
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4584
_reflns_number_gt                3894
_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       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+3.3486P] 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     SHELXL
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4584
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Co1 Co 0.7500 0.2500 0.5000 0.02832(12) Uani 1 2 d S . P . .
N1 N 0.79933(9) 0.09261(16) 0.46802(6) 0.0359(3) Uani 1 1 d . . . . .
C1 C 0.81341(9) -0.01705(19) 0.45515(7) 0.0330(4) Uani 1 1 d . . . . .
S1 S 0.83155(4) -0.17246(6) 0.43827(3) 0.05892(18) Uani 1 1 d . . . . .
N11 N 0.64467(8) 0.14238(15) 0.47304(6) 0.0338(3) Uani 1 1 d . . . . .
C11 C 0.58126(10) 0.2123(2) 0.45295(8) 0.0424(4) Uani 1 1 d . . . . .
H11 H 0.5831 0.3093 0.4517 0.051 Uiso 1 1 calc R U . . .
C12 C 0.51338(10) 0.1477(2) 0.43405(9) 0.0475(5) Uani 1 1 d . . . . .
H12 H 0.4709 0.2009 0.4205 0.057 Uiso 1 1 calc R U . . .
C13 C 0.50861(10) 0.0034(2) 0.43523(8) 0.0430(4) Uani 1 1 d . . . . .
C14 C 0.57384(11) -0.0688(2) 0.45669(8) 0.0439(5) Uani 1 1 d . . . . .
H14 H 0.5732 -0.1658 0.4589 0.053 Uiso 1 1 calc R U . . .
C15 C 0.63961(10) 0.00264(19) 0.47471(7) 0.0384(4) Uani 1 1 d . . . . .
H15 H 0.6828 -0.0484 0.4888 0.046 Uiso 1 1 calc R U . . .
C16 C 0.43484(11) -0.0712(2) 0.41387(11) 0.0564(6) Uani 1 1 d . . . . .
H16A H 0.4133 -0.0916 0.4410 0.068 Uiso 1 1 calc R U . . .
H16B H 0.4008 -0.0107 0.3898 0.068 Uiso 1 1 calc R U . . .
C17 C 0.44499(10) -0.2052(2) 0.38809(8) 0.0426(4) Uani 1 1 d . . . . .
C18 C 0.45925(14) -0.2032(3) 0.34184(9) 0.0631(7) Uani 1 1 d . . . . .
H18 H 0.4563 -0.1193 0.3243 0.076 Uiso 1 1 calc R U . . .
C19 C 0.47780(16) -0.3242(4) 0.32128(10) 0.0834(10) Uani 1 1 d . . . . .
H19 H 0.4882 -0.3217 0.2903 0.100 Uiso 1 1 calc R U . . .
C20 C 0.48092(13) -0.4491(3) 0.34677(12) 0.0723(8) Uani 1 1 d . . . . .
C21 C 0.46450(13) -0.4545(3) 0.39130(11) 0.0618(6) Uani 1 1 d . . . . .
H21 H 0.4651 -0.5393 0.4079 0.074 Uiso 1 1 calc R U . . .
C22 C 0.44695(12) -0.3331(2) 0.41168(9) 0.0495(5) Uani 1 1 d . . . . .
H22 H 0.4360 -0.3371 0.4424 0.059 Uiso 1 1 calc R U . . .
N31 N 0.72384(8) 0.37523(15) 0.42838(5) 0.0320(3) Uani 1 1 d . . . . .
C31 C 0.69293(11) 0.50269(19) 0.42292(7) 0.0392(4) Uani 1 1 d . . . . .
H31 H 0.6785 0.5393 0.4498 0.047 Uiso 1 1 calc R U . . .
C32 C 0.68122(11) 0.5826(2) 0.37983(7) 0.0409(4) Uani 1 1 d . . . . .
H32 H 0.6600 0.6709 0.3782 0.049 Uiso 1 1 calc R U . . .
C33 C 0.70121(10) 0.5308(2) 0.33906(7) 0.0393(4) Uani 1 1 d . . . . .
C34 C 0.73280(12) 0.3990(2) 0.34406(7) 0.0443(5) Uani 1 1 d . . . . .
H34 H 0.7470 0.3600 0.3175 0.053 Uiso 1 1 calc R U . . .
C35 C 0.74312(11) 0.3257(2) 0.38855(7) 0.0385(4) Uani 1 1 d . . . . .
H35 H 0.7645 0.2374 0.3911 0.046 Uiso 1 1 calc R U . . .
C36 C 0.68547(13) 0.6148(3) 0.29053(9) 0.0598(6) Uani 1 1 d . . . . .
H36A H 0.6371 0.5880 0.2686 0.072 Uiso 1 1 calc R U . . .
H36B H 0.6831 0.7130 0.2987 0.072 Uiso 1 1 calc R U . . .
C37 C 0.74210(11) 0.5968(2) 0.26177(7) 0.0435(5) Uani 1 1 d . . . . .
C38 C 0.81420(13) 0.6465(2) 0.28107(8) 0.0511(5) Uani 1 1 d . . . . .
H38 H 0.8279 0.6916 0.3122 0.061 Uiso 1 1 calc R U . . .
C39 C 0.86582(13) 0.6301(3) 0.25482(10) 0.0568(6) Uani 1 1 d . . . . .
H39 H 0.9140 0.6638 0.2680 0.068 Uiso 1 1 calc R U . . .
C40 C 0.84500(13) 0.5634(2) 0.20890(9) 0.0538(5) Uani 1 1 d . . . . .
C41 C 0.77435(13) 0.5133(2) 0.18880(8) 0.0537(5) Uani 1 1 d . . . . .
H41 H 0.7608 0.4685 0.1576 0.064 Uiso 1 1 calc R U . . .
C42 C 0.72363(12) 0.5305(2) 0.21567(8) 0.0484(5) Uani 1 1 d . . . . .
H42 H 0.6756 0.4963 0.2022 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.50940(14) -0.6222(2) 0.33044(7) 0.0692(5) Uani 0.5 1 d . . P . .
Cl1' Cl 0.50102(15) -0.5713(3) 0.30784(12) 0.1026(9) Uani 0.5 1 d . . P . .
Cl2 Cl 0.90850(5) 0.54396(12) 0.17448(4) 0.1056(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.0938(15) . ?
Co1 N1 2.0939(15) 7_656 ?
Co1 N11 2.1643(14) 7_656 ?
Co1 N11 2.1643(14) . ?
Co1 N31 2.2414(14) 7_656 ?
Co1 N31 2.2415(14) . ?
N1 C1 1.163(2) . ?
C1 S1 1.6240(18) . ?
N11 C11 1.339(2) . ?
N11 C15 1.342(2) . ?
C11 C12 1.378(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.383(3) . ?
C13 C16 1.519(3) . ?
C14 C15 1.374(3) . ?
C16 C17 1.505(3) . ?
C17 C18 1.379(3) . ?
C17 C22 1.382(3) . ?
C18 C19 1.379(5) . ?
C19 C20 1.379(5) . ?
C20 C21 1.353(4) . ?
C20 Cl1' 1.703(3) . ?
C20 Cl1 1.837(4) . ?
C21 C22 1.372(3) . ?
N31 C35 1.341(2) . ?
N31 C31 1.341(2) . ?
C31 C32 1.378(3) . ?
C32 C33 1.379(3) . ?
C33 C34 1.384(3) . ?
C33 C36 1.516(3) . ?
C34 C35 1.379(3) . ?
C36 C37 1.512(3) . ?
C37 C42 1.374(3) . ?
C37 C38 1.389(3) . ?
C38 C39 1.379(3) . ?
C39 C40 1.371(4) . ?
C40 C41 1.370(3) . ?
C40 Cl2 1.739(2) . ?
C41 C42 1.378(3) . ?
Cl1 Cl1' 0.771(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
N1 Co1 N1 180.0 . 7_656 ?
N1 Co1 N11 90.79(6) . 7_656 ?
N1 Co1 N11 89.20(6) 7_656 7_656 ?
N1 Co1 N11 89.21(6) . . ?
N1 Co1 N11 90.79(6) 7_656 . ?
N11 Co1 N11 180.0 7_656 . ?
N1 Co1 N31 88.67(6) . 7_656 ?
N1 Co1 N31 91.33(6) 7_656 7_656 ?
N11 Co1 N31 90.35(5) 7_656 7_656 ?
N11 Co1 N31 89.65(5) . 7_656 ?
N1 Co1 N31 91.32(6) . . ?
N1 Co1 N31 88.68(6) 7_656 . ?
N11 Co1 N31 89.65(5) 7_656 . ?
N11 Co1 N31 90.35(5) . . ?
N31 Co1 N31 180.0 7_656 . ?
C1 N1 Co1 161.09(14) . . ?
N1 C1 S1 178.17(17) . . ?
C11 N11 C15 116.64(15) . . ?
C11 N11 Co1 121.41(12) . . ?
C15 N11 Co1 121.94(12) . . ?
N11 C11 C12 123.30(18) . . ?
C11 C12 C13 119.84(18) . . ?
C14 C13 C12 116.91(18) . . ?
C14 C13 C16 121.92(18) . . ?
C12 C13 C16 121.16(18) . . ?
C15 C14 C13 120.03(18) . . ?
N11 C15 C14 123.27(17) . . ?
C17 C16 C13 110.91(17) . . ?
C18 C17 C22 117.6(2) . . ?
C18 C17 C16 120.8(2) . . ?
C22 C17 C16 121.4(2) . . ?
C19 C18 C17 120.7(3) . . ?
C18 C19 C20 119.7(2) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 Cl1' 134.3(3) . . ?
C19 C20 Cl1' 104.9(3) . . ?
C21 C20 Cl1 110.4(3) . . ?
C19 C20 Cl1 128.9(3) . . ?
Cl1' C20 Cl1 24.80(11) . . ?
C20 C21 C22 119.1(3) . . ?
C21 C22 C17 122.2(2) . . ?
C35 N31 C31 116.18(15) . . ?
C35 N31 Co1 119.50(12) . . ?
C31 N31 Co1 124.23(12) . . ?
N31 C31 C32 123.90(18) . . ?
C31 C32 C33 119.49(18) . . ?
C32 C33 C34 117.22(17) . . ?
C32 C33 C36 120.09(19) . . ?
C34 C33 C36 122.64(19) . . ?
C35 C34 C33 119.87(18) . . ?
N31 C35 C34 123.33(18) . . ?
C37 C36 C33 114.66(17) . . ?
C42 C37 C38 118.01(19) . . ?
C42 C37 C36 120.8(2) . . ?
C38 C37 C36 121.2(2) . . ?
C39 C38 C37 121.2(2) . . ?
C40 C39 C38 118.9(2) . . ?
C41 C40 C39 121.4(2) . . ?
C41 C40 Cl2 118.74(19) . . ?
C39 C40 Cl2 119.87(19) . . ?
C40 C41 C42 118.8(2) . . ?
C37 C42 C41 121.7(2) . . ?
Cl1' Cl1 C20 67.9(3) . . ?
Cl1 Cl1' C20 87.3(4) . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4

