# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_EDT1
_database_code_depnum_ccdc_archive 'CCDC 1973791'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12 N2 S8'
_chemical_formula_weight         512.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.6086(6)
_cell_length_b                   12.8562(6)
_cell_length_c                   11.7791(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.382(2)
_cell_angle_gamma                90
_cell_volume                     2043.73(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7009
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.07

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.883
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23088
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.188
_diffrn_reflns_theta_max         30.160
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6025
_reflns_number_gt                4917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+0.8011P] 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         6025
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
C1 C 0.60444(11) 0.90001(11) 0.47859(12) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.54977(11) 0.89660(11) 0.37510(12) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.71161(11) 0.84629(12) 0.66558(12) 0.0218(3) Uani 1 1 d . . . . .
C4 C 0.73555(11) 0.94637(12) 0.64956(12) 0.0209(3) Uani 1 1 d . . . . .
C5 C 0.41687(11) 0.84337(12) 0.20858(13) 0.0218(3) Uani 1 1 d . . . . .
C6 C 0.43597(11) 0.94391(12) 0.19007(12) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.80676(11) 0.66349(12) 0.71833(13) 0.0231(3) Uani 1 1 d . . . . .
C8 C 0.80889(13) 0.56921(14) 0.77586(15) 0.0327(4) Uani 1 1 d . . . . .
H8 H 0.781135 0.562481 0.845490 0.039 Uiso 1 1 calc R U . . .
C9 C 0.85251(16) 0.48564(14) 0.72887(18) 0.0412(5) Uani 1 1 d . . . . .
H9 H 0.854057 0.421314 0.768766 0.049 Uiso 1 1 calc R U . . .
C10 C 0.88864(14) 0.57937(15) 0.57732(16) 0.0356(4) Uani 1 1 d . . . . .
H10 H 0.916009 0.583427 0.507204 0.043 Uiso 1 1 calc R U . . .
C11 C 0.84725(13) 0.66800(13) 0.61645(15) 0.0292(3) Uani 1 1 d . . . . .
H11 H 0.846480 0.731084 0.574348 0.035 Uiso 1 1 calc R U . . .
C12 C 0.88285(11) 1.09590(12) 0.66396(13) 0.0236(3) Uani 1 1 d . . . . .
C13 C 0.90313(13) 1.07222(15) 0.55498(15) 0.0337(4) Uani 1 1 d . . . . .
H13 H 0.879439 1.009779 0.517939 0.040 Uiso 1 1 calc R U . . .
C14 C 0.95912(15) 1.14247(18) 0.50151(17) 0.0426(5) Uani 1 1 d . . . . .
H14 H 0.972167 1.126377 0.426161 0.051 Uiso 1 1 calc R U . . .
C15 C 0.97612(14) 1.25128(14) 0.65267(19) 0.0387(4) Uani 1 1 d . . . . .
H15 H 1.002013 1.313714 0.687834 0.046 Uiso 1 1 calc R U . . .
C16 C 0.92030(12) 1.18789(13) 0.71403(16) 0.0303(4) Uani 1 1 d . . . . .
H16 H 0.907772 1.206744 0.788818 0.036 Uiso 1 1 calc R U . . .
C17 C 0.35461(13) 0.91695(14) -0.02588(14) 0.0319(4) Uani 1 1 d . . . . .
H17A H 0.326771 0.947663 -0.100175 0.038 Uiso 1 1 calc R U . . .
H17B H 0.418073 0.883020 -0.036578 0.038 Uiso 1 1 calc R U . . .
C18 C 0.28363(14) 0.83514(15) 0.00767(15) 0.0348(4) Uani 1 1 d . . . . .
H18A H 0.267065 0.787014 -0.057593 0.042 Uiso 1 1 calc R U . . .
H18B H 0.221539 0.869776 0.022393 0.042 Uiso 1 1 calc R U . . .
N1 N 0.99586(12) 1.23045(14) 0.54760(16) 0.0434(4) Uani 1 1 d . . . . .
N2 N 0.89272(13) 0.48843(12) 0.63148(16) 0.0412(4) Uani 1 1 d . . . . .
S1 S 0.61626(3) 0.79209(3) 0.57036(3) 0.02580(9) Uani 1 1 d . . . . .
S2 S 0.66614(3) 1.01230(3) 0.53558(3) 0.02281(9) Uani 1 1 d . . . . .
S3 S 0.49022(3) 0.78223(3) 0.32263(3) 0.02600(9) Uani 1 1 d . . . . .
S4 S 0.53174(3) 1.00291(3) 0.28187(3) 0.02484(9) Uani 1 1 d . . . . .
S5 S 0.75870(3) 0.77230(3) 0.78443(3) 0.02638(9) Uani 1 1 d . . . . .
S6 S 0.81672(3) 1.01560(3) 0.74880(3) 0.02871(10) Uani 1 1 d . . . . .
S7 S 0.33117(3) 0.75990(3) 0.13299(4) 0.03356(11) Uani 1 1 d . . . . .
S8 S 0.37881(3) 1.01983(3) 0.07805(3) 0.02638(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 1.345(2) . ?
C1 S1 1.7535(15) . ?
C1 S2 1.7593(15) . ?
C2 S4 1.7508(15) . ?
C2 S3 1.7527(15) . ?
C3 C4 1.347(2) . ?
C3 S5 1.7449(15) . ?
C3 S1 1.7473(15) . ?
C4 S6 1.7455(15) . ?
C4 S2 1.7570(15) . ?
C5 C6 1.342(2) . ?
C5 S7 1.7429(15) . ?
C5 S3 1.7534(15) . ?
C6 S8 1.7421(15) . ?
C6 S4 1.7553(15) . ?
C7 C11 1.385(2) . ?
C7 C8 1.387(2) . ?
C7 S5 1.7669(17) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.334(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.330(2) . ?
C10 C11 1.377(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.381(2) . ?
C12 C16 1.389(2) . ?
C12 S6 1.7622(16) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 N1 1.325(3) . ?
C14 H14 0.9500 . ?
C15 N1 1.327(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.514(3) . ?
C17 S8 1.8035(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 S7 1.8131(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

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 121.96(11) . . ?
C2 C1 S2 123.64(11) . . ?
S1 C1 S2 114.36(8) . . ?
C1 C2 S4 124.04(12) . . ?
C1 C2 S3 121.59(11) . . ?
S4 C2 S3 114.36(8) . . ?
C4 C3 S5 124.25(12) . . ?
C4 C3 S1 117.66(11) . . ?
S5 C3 S1 117.62(9) . . ?
C3 C4 S6 122.48(11) . . ?
C3 C4 S2 116.87(11) . . ?
S6 C4 S2 119.84(9) . . ?
C6 C5 S7 129.86(12) . . ?
C6 C5 S3 116.95(11) . . ?
S7 C5 S3 113.15(8) . . ?
C5 C6 S8 125.86(12) . . ?
C5 C6 S4 117.40(11) . . ?
S8 C6 S4 116.64(9) . . ?
C11 C7 C8 118.32(16) . . ?
C11 C7 S5 124.04(12) . . ?
C8 C7 S5 117.54(13) . . ?
C9 C8 C7 117.93(17) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
N2 C9 C8 124.77(17) . . ?
N2 C9 H9 117.6 . . ?
C8 C9 H9 117.6 . . ?
N2 C10 C11 124.11(18) . . ?
N2 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C7 118.76(16) . . ?
C10 C11 H11 120.6 . . ?
C7 C11 H11 120.6 . . ?
C13 C12 C16 118.43(16) . . ?
C13 C12 S6 125.14(13) . . ?
C16 C12 S6 116.37(13) . . ?
C12 C13 C14 117.80(18) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
N1 C14 C13 124.86(19) . . ?
N1 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
N1 C15 C16 124.07(18) . . ?
N1 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C15 C16 C12 118.49(17) . . ?
C15 C16 H16 120.8 . . ?
C12 C16 H16 120.8 . . ?
C18 C17 S8 113.53(12) . . ?
C18 C17 H17A 108.9 . . ?
S8 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
S8 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 S7 114.22(12) . . ?
C17 C18 H18A 108.7 . . ?
S7 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
S7 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C14 N1 C15 116.33(17) . . ?
C10 N2 C9 116.11(17) . . ?
C3 S1 C1 94.70(7) . . ?
C4 S2 C1 94.54(7) . . ?
C2 S3 C5 94.94(7) . . ?
C2 S4 C6 94.71(7) . . ?
C3 S5 C7 101.34(7) . . ?
C4 S6 C12 104.14(7) . . ?
C5 S7 C18 103.46(8) . . ?
C6 S8 C17 97.36(8) . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_CP5
_database_code_depnum_ccdc_archive 'CCDC 1973793'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H27 Cl9 Fe N6 S18'
_chemical_formula_weight         1555.66

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'
Fe Fe 0.3463 0.8444 '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                   36.701(4)
_cell_length_b                   9.6026(9)
_cell_length_c                   20.2170(19)
_cell_angle_alpha                90
_cell_angle_beta                 121.187(2)
_cell_angle_gamma                90
_cell_volume                     6095.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4963
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.78

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             3128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.298
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33714
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.016
_diffrn_reflns_theta_max         30.079
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8904
_reflns_number_gt                5804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+22.4425P] 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         8904
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.24196(10) 0.5065(4) 0.4849(2) 0.0234(7) Uani 1 1 d . . . . .
C2 C 0.27465(10) 0.5947(3) 0.5199(2) 0.0223(7) Uani 1 1 d . . . . .
C3 C 0.18500(10) 0.3166(4) 0.4557(2) 0.0250(7) Uani 1 1 d . . . . .
C4 C 0.18783(10) 0.3217(4) 0.3921(2) 0.0261(7) Uani 1 1 d . . . . .
C5 C 0.12379(11) 0.2843(4) 0.2382(2) 0.0298(8) Uani 1 1 d . . . . .
C6 C 0.09600(12) 0.2006(5) 0.1764(2) 0.0382(9) Uani 1 1 d . . . . .
H6 H 0.100073 0.102674 0.178531 0.046 Uiso 1 1 calc R U . . .
C7 C 0.06250(12) 0.2616(5) 0.1120(2) 0.0404(10) Uani 1 1 d . . . . .
H7 H 0.043855 0.203058 0.070015 0.048 Uiso 1 1 calc R U . . .
C8 C 0.08187(12) 0.4779(4) 0.1647(2) 0.0379(9) Uani 1 1 d . . . . .
H8 H 0.077310 0.575718 0.160729 0.045 Uiso 1 1 calc R U . . .
C9 C 0.11633(12) 0.4262(4) 0.2321(2) 0.0373(9) Uani 1 1 d . . . . .
H9 H 0.134459 0.486979 0.273271 0.045 Uiso 1 1 calc R U . . .
C10 C 0.11706(11) 0.2749(4) 0.4778(2) 0.0295(8) Uani 1 1 d . . . . .
C11 C 0.08964(12) 0.1918(4) 0.4880(3) 0.0372(9) Uani 1 1 d . . . . .
H11 H 0.093173 0.093575 0.491994 0.045 Uiso 1 1 calc R U . . .
C12 C 0.05700(12) 0.2538(5) 0.4925(2) 0.0374(9) Uani 1 1 d . . . . .
H12 H 0.038222 0.195428 0.499071 0.045 Uiso 1 1 calc R U . . .
C13 C 0.07733(12) 0.4693(4) 0.4785(3) 0.0391(10) Uani 1 1 d . . . . .
H13 H 0.073440 0.567434 0.475652 0.047 Uiso 1 1 calc R U . . .
C14 C 0.11071(12) 0.4171(4) 0.4726(3) 0.0367(9) Uani 1 1 d . . . . .
H14 H 0.128773 0.477630 0.465192 0.044 Uiso 1 1 calc R U . . .
C15 C 0.34735(10) 0.6691(3) 0.6292(2) 0.0234(7) Uani 1 1 d . . . . .
C16 C 0.34983(10) 0.6746(4) 0.5657(2) 0.0252(7) Uani 1 1 d . . . . .
C17 C 0.4237(2) 0.7908(10) 0.7089(4) 0.035(2) Uani 0.566(14) 1 d . . P A 1
H17A H 0.408139 0.875524 0.680299 0.042 Uiso 0.566(14) 1 calc R U P A 1
H17B H 0.448636 0.819669 0.758908 0.042 Uiso 0.566(14) 1 calc R U P A 1
C18 C 0.4383(2) 0.7101(11) 0.6624(5) 0.039(2) Uani 0.566(14) 1 d . . P A 1
H18A H 0.448261 0.616898 0.685822 0.047 Uiso 0.566(14) 1 calc R U P A 1
H18B H 0.462607 0.759225 0.664671 0.047 Uiso 0.566(14) 1 calc R U P A 1
C17B C 0.4359(3) 0.7050(16) 0.7133(6) 0.040(3) Uani 0.434(14) 1 d . . P A 2
H17C H 0.459429 0.748276 0.760715 0.048 Uiso 0.434(14) 1 calc R U P A 2
H17D H 0.445785 0.612581 0.707237 0.048 Uiso 0.434(14) 1 calc R U P A 2
C18B C 0.4263(3) 0.7938(13) 0.6452(6) 0.036(3) Uani 0.434(14) 1 d . . P A 2
H18C H 0.453131 0.824059 0.648926 0.043 Uiso 0.434(14) 1 calc R U P A 2
H18D H 0.410160 0.877584 0.643454 0.043 Uiso 0.434(14) 1 calc R U P A 2
C19 C 0.00245(11) 0.7826(5) 0.0856(2) 0.0370(10) Uani 1 1 d . . . . .
N1 N 0.05464(9) 0.3988(4) 0.10500(18) 0.0334(7) Uani 1 1 d . . . . .
N2 N 0.05032(9) 0.3916(4) 0.48793(19) 0.0315(7) Uani 1 1 d . . . . .
N3 N 0.00059(9) 0.6682(4) 0.06769(19) 0.0335(7) Uani 1 1 d . . . . .
S1 S 0.22137(3) 0.44910(11) 0.38920(6) 0.0329(2) Uani 1 1 d . . . . .
S2 S 0.21621(3) 0.43542(11) 0.53019(6) 0.0326(2) Uani 1 1 d . . . . .
S3 S 0.30118(3) 0.66350(10) 0.47612(5) 0.0276(2) Uani 1 1 d . . . . .
S4 S 0.29600(3) 0.65158(10) 0.61556(5) 0.0269(2) Uani 1 1 d . . . . .
S5 S 0.16534(3) 0.19640(10) 0.31831(6) 0.0360(2) Uani 1 1 d . . . . .
S6 S 0.15779(3) 0.18555(10) 0.47282(7) 0.0349(2) Uani 1 1 d . . . . .
S7 S 0.39500(3) 0.68901(13) 0.55896(7) 0.0450(3) Uani 1 1 d . . . . .
S8 S 0.38905(3) 0.68066(13) 0.72550(6) 0.0429(3) Uani 1 1 d . . . . .
S9 S 0.00516(5) 0.94374(18) 0.11109(10) 0.0788(5) Uani 1 1 d . . . . .
Fe1 Fe 0.000000 0.500000 0.000000 0.02779(18) Uani 1 2 d S . P . .
C20 C 0.2105(2) 0.1794(8) 0.6903(4) 0.082(2) Uani 1 1 d . . . . .
H20 H 0.214286 0.184210 0.644749 0.098 Uiso 1 1 calc R U . . .
Cl1 Cl 0.26078(7) 0.1724(4) 0.77306(12) 0.1368(11) Uani 1 1 d . . . . .
Cl2 Cl 0.18120(10) 0.0319(3) 0.68033(14) 0.1225(9) Uani 1 1 d . . . . .
Cl3 Cl 0.18337(9) 0.3260(3) 0.68912(14) 0.1233(8) Uani 1 1 d . . . . .
C21 C -0.0008(3) 0.2686(12) 0.2229(5) 0.055(3) Uani 0.5 1 d . . P . .
H21 H -0.004930 0.267769 0.169904 0.066 Uiso 0.5 1 calc R U P . .
Cl4 Cl 0.04535(5) 0.19101(19) 0.28267(11) 0.0804(5) Uani 1 1 d . . . . .
Cl5 Cl 0.000000 0.4437(3) 0.250000 0.206(3) Uani 1 2 d S T P . .


_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 1.333(5) . ?
C1 S2 1.758(3) . ?
C1 S1 1.763(4) . ?
C2 S3 1.750(3) . ?
C2 S4 1.756(4) . ?
C3 C4 1.343(5) . ?
C3 S6 1.749(3) . ?
C3 S2 1.760(4) . ?
C4 S5 1.754(4) . ?
C4 S1 1.758(4) . ?
C5 C9 1.383(6) . ?
C5 C6 1.388(5) . ?
C5 S5 1.762(4) . ?
C6 C7 1.375(6) . ?
C6 H6 0.9500 . ?
C7 N1 1.341(6) . ?
C7 H7 0.9500 . ?
C8 N1 1.336(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C14 1.380(6) . ?
C10 C11 1.382(5) . ?
C10 S6 1.771(4) . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 N2 1.340(6) . ?
C12 H12 0.9500 . ?
C13 N2 1.331(5) . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.335(5) . ?
C15 S8 1.748(4) . ?
C15 S4 1.765(3) . ?
C16 S7 1.738(3) . ?
C16 S3 1.769(4) . ?
C17 C18 1.514(14) . ?
C17 S8 1.813(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 S7 1.869(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17B C18B 1.498(18) . ?
C17B S8 1.874(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B S7 1.816(10) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19 N3 1.147(5) . ?
C19 S9 1.618(5) . ?
N1 Fe1 2.250(3) . ?
N2 Fe1 2.241(3) 2 ?
N3 Fe1 2.110(3) . ?
C20 Cl3 1.718(7) . ?
C20 Cl2 1.727(8) . ?
C20 Cl1 1.735(8) . ?
C20 H20 1.0000 . ?
C21 Cl4 1.662(11) . ?
C21 Cl4 1.748(10) 2 ?
C21 Cl5 1.765(12) . ?
C21 H21 1.0000 . ?

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 S2 123.3(3) . . ?
C2 C1 S1 122.5(3) . . ?
S2 C1 S1 114.17(18) . . ?
C1 C2 S3 123.7(3) . . ?
C1 C2 S4 123.2(3) . . ?
S3 C2 S4 113.05(18) . . ?
C4 C3 S6 123.4(3) . . ?
C4 C3 S2 117.2(3) . . ?
S6 C3 S2 118.8(2) . . ?
C3 C4 S5 123.6(3) . . ?
C3 C4 S1 117.3(3) . . ?
S5 C4 S1 118.6(2) . . ?
C9 C5 C6 118.1(4) . . ?
C9 C5 S5 126.2(3) . . ?
C6 C5 S5 115.6(3) . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C7 C6 123.8(4) . . ?
N1 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N1 C8 C9 124.1(4) . . ?
N1 C8 H8 118.0 . . ?
C9 C8 H8 118.0 . . ?
C5 C9 C8 118.6(4) . . ?
C5 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C14 C10 C11 118.4(3) . . ?
C14 C10 S6 126.1(3) . . ?
C11 C10 S6 115.5(3) . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N2 C12 C11 123.7(3) . . ?
N2 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N2 C13 C14 124.5(4) . . ?
N2 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
C10 C14 C13 118.3(3) . . ?
C10 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C16 C15 S8 127.7(3) . . ?
C16 C15 S4 116.9(3) . . ?
S8 C15 S4 115.4(2) . . ?
C15 C16 S7 128.4(3) . . ?
C15 C16 S3 116.6(2) . . ?
S7 C16 S3 115.0(2) . . ?
C18 C17 S8 108.9(7) . . ?
C18 C17 H17A 109.9 . . ?
S8 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
S8 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 S7 112.4(6) . . ?
C17 C18 H18A 109.1 . . ?
S7 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
S7 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C18B C17B S8 113.4(8) . . ?
C18B C17B H17C 108.9 . . ?
S8 C17B H17C 108.9 . . ?
C18B C17B H17D 108.9 . . ?
S8 C17B H17D 108.9 . . ?
H17C C17B H17D 107.7 . . ?
C17B C18B S7 107.3(9) . . ?
C17B C18B H18C 110.3 . . ?
S7 C18B H18C 110.3 . . ?
C17B C18B H18D 110.3 . . ?
S7 C18B H18D 110.3 . . ?
H18C C18B H18D 108.5 . . ?
N3 C19 S9 179.9(7) . . ?
C8 N1 C7 116.4(3) . . ?
C8 N1 Fe1 119.4(3) . . ?
C7 N1 Fe1 124.2(3) . . ?
C13 N2 C12 116.1(3) . . ?
C13 N2 Fe1 118.2(3) . 2 ?
C12 N2 Fe1 125.7(2) . 2 ?
C19 N3 Fe1 156.4(3) . . ?
C4 S1 C1 95.22(17) . . ?
C1 S2 C3 95.35(17) . . ?
C2 S3 C16 92.05(16) . . ?
C2 S4 C15 91.93(16) . . ?
C4 S5 C5 104.79(18) . . ?
C3 S6 C10 104.35(17) . . ?
C16 S7 C18B 97.2(3) . . ?
C16 S7 C18 102.3(3) . . ?
C15 S8 C17 97.1(3) . . ?
C15 S8 C17B 101.3(3) . . ?
N3 Fe1 N3 180.00(18) . 5_565 ?
N3 Fe1 N2 89.01(12) . 6_565 ?
N3 Fe1 N2 90.99(12) 5_565 6_565 ?
N3 Fe1 N2 90.99(12) . 2 ?
N3 Fe1 N2 89.01(12) 5_565 2 ?
N2 Fe1 N2 180.00(13) 6_565 2 ?
N3 Fe1 N1 89.20(13) . 5_565 ?
N3 Fe1 N1 90.80(13) 5_565 5_565 ?
N2 Fe1 N1 94.52(11) 6_565 5_565 ?
N2 Fe1 N1 85.48(11) 2 5_565 ?
N3 Fe1 N1 90.80(13) . . ?
N3 Fe1 N1 89.20(13) 5_565 . ?
N2 Fe1 N1 85.48(11) 6_565 . ?
N2 Fe1 N1 94.52(11) 2 . ?
N1 Fe1 N1 180.0 5_565 . ?
Cl3 C20 Cl2 110.4(4) . . ?
Cl3 C20 Cl1 111.4(4) . . ?
Cl2 C20 Cl1 111.6(4) . . ?
Cl3 C20 H20 107.8 . . ?
Cl2 C20 H20 107.8 . . ?
Cl1 C20 H20 107.8 . . ?
Cl4 C21 Cl4 115.0(6) . 2 ?
Cl4 C21 Cl5 110.8(5) . . ?
Cl4 C21 Cl5 106.8(6) 2 . ?
Cl4 C21 H21 108.0 . . ?
Cl4 C21 H21 108.0 2 . ?
Cl5 C21 H21 108.0 . . ?
C21 Cl4 C21 36.5(6) . 2 ?
C21 Cl5 C21 35.3(6) . 2 ?

_refine_diff_density_max         1.348
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_CP4
_database_code_depnum_ccdc_archive 'CCDC 1973792'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H27 Cl9 Co N6 S18'
_chemical_formula_weight         1558.74

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'

_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                   36.6636(17)
_cell_length_b                   9.5680(5)
_cell_length_c                   20.1665(13)
_cell_angle_alpha                90
_cell_angle_beta                 121.372(4)
_cell_angle_gamma                90
_cell_volume                     6040.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9415
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.56

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             3132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.344
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            215279
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         30.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8812
_reflns_number_gt                7620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0862P)²+29.5373P] 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         8812
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.75864(8) 0.4945(3) 0.01499(16) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.72571(8) 0.4060(3) -0.02020(16) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.81313(9) 0.6785(3) 0.10787(17) 0.0276(6) Uani 1 1 d . . . . .
C4 C 0.81550(8) 0.6831(3) 0.04352(18) 0.0267(5) Uani 1 1 d . . . . .
C5 C 0.88347(9) 0.7241(3) 0.02101(19) 0.0311(6) Uani 1 1 d . . . . .
C6 C 0.91117(11) 0.8075(4) 0.0107(2) 0.0388(7) Uani 1 1 d . . . . .
H6 H 0.907636 0.906081 0.006384 0.047 Uiso 1 1 calc R U . . .
C7 C 0.94383(11) 0.7448(4) 0.0068(2) 0.0379(7) Uani 1 1 d . . . . .
H7 H 0.962911 0.803070 0.000855 0.046 Uiso 1 1 calc R U . . .
C8 C 0.92298(10) 0.5285(4) 0.0200(2) 0.0385(7) Uani 1 1 d . . . . .
H8 H 0.926717 0.430013 0.022546 0.046 Uiso 1 1 calc R U . . .
C9 C 0.88965(11) 0.5814(4) 0.0258(2) 0.0385(7) Uani 1 1 d . . . . .
H9 H 0.871443 0.520796 0.033004 0.046 Uiso 1 1 calc R U . . .
C10 C 0.87742(9) 0.7156(3) 0.26222(18) 0.0306(6) Uani 1 1 d . . . . .
C11 C 0.90533(11) 0.7998(4) 0.3248(2) 0.0386(7) Uani 1 1 d . . . . .
H11 H 0.901288 0.898134 0.322724 0.046 Uiso 1 1 calc R U . . .
C12 C 0.93879(11) 0.7381(4) 0.3894(2) 0.0386(7) Uani 1 1 d . . . . .
H12 H 0.957555 0.796623 0.431648 0.046 Uiso 1 1 calc R U . . .
C13 C 0.91926(11) 0.5212(4) 0.3367(2) 0.0390(7) Uani 1 1 d . . . . .
H13 H 0.923846 0.423011 0.340914 0.047 Uiso 1 1 calc R U . . .
C14 C 0.88452(11) 0.5727(4) 0.2688(2) 0.0395(8) Uani 1 1 d . . . . .
H14 H 0.866069 0.511488 0.227742 0.047 Uiso 1 1 calc R U . . .
C15 C 0.65027(9) 0.3262(3) -0.06618(18) 0.0268(5) Uani 1 1 d . . . . .
C16 C 0.65252(8) 0.3307(3) -0.13010(17) 0.0254(5) Uani 1 1 d . . . . .
C17 C 0.57610(18) 0.2085(7) -0.2095(4) 0.0334(16) Uani 0.557(12) 1 d . . P A 1
H17A H 0.551074 0.179128 -0.259737 0.040 Uiso 0.557(12) 1 calc R U P A 1
H17B H 0.591741 0.123523 -0.180620 0.040 Uiso 0.557(12) 1 calc R U P A 1
C18 C 0.56146(18) 0.2888(8) -0.1633(4) 0.0384(18) Uani 0.557(12) 1 d . . P A 1
H18A H 0.537257 0.238711 -0.165344 0.046 Uiso 0.557(12) 1 calc R U P A 1
H18B H 0.551092 0.381859 -0.187222 0.046 Uiso 0.557(12) 1 calc R U P A 1
C17B C 0.5634(2) 0.2939(11) -0.2137(5) 0.041(2) Uani 0.443(12) 1 d . . P A 2
H17C H 0.553740 0.386308 -0.206757 0.049 Uiso 0.443(12) 1 calc R U P A 2
H17D H 0.539638 0.250983 -0.261310 0.049 Uiso 0.443(12) 1 calc R U P A 2
C18B C 0.5740(2) 0.2038(9) -0.1458(5) 0.038(2) Uani 0.443(12) 1 d . . P A 2
H18C H 0.590851 0.121683 -0.144185 0.045 Uiso 0.443(12) 1 calc R U P A 2
H18D H 0.547516 0.170381 -0.149148 0.045 Uiso 0.443(12) 1 calc R U P A 2
C19 C 0.99795(10) 0.2186(4) 0.41478(19) 0.0382(8) Uani 1 1 d . . . . .
N1 N 0.95023(8) 0.6067(3) 0.01101(16) 0.0322(5) Uani 1 1 d . . . . .
N2 N 0.94656(8) 0.6004(3) 0.39643(15) 0.0332(6) Uani 1 1 d . . . . .
N3 N 0.99951(8) 0.3336(3) 0.43327(16) 0.0347(6) Uani 1 1 d . . . . .
S1 S 0.78400(3) 0.56448(9) -0.03101(5) 0.03413(18) Uani 1 1 d . . . . .
S2 S 0.77939(3) 0.55210(9) 0.11081(4) 0.03466(18) Uani 1 1 d . . . . .
S3 S 0.70400(2) 0.34806(8) -0.11615(4) 0.02752(16) Uani 1 1 d . . . . .
S4 S 0.69914(2) 0.33732(8) 0.02392(4) 0.02814(16) Uani 1 1 d . . . . .
S5 S 0.84296(3) 0.81411(8) 0.02619(6) 0.03637(19) Uani 1 1 d . . . . .
S6 S 0.83612(3) 0.80437(8) 0.18174(5) 0.0378(2) Uani 1 1 d . . . . .
S7 S 0.61071(3) 0.31864(11) -0.22623(5) 0.0432(2) Uani 1 1 d . . . . .
S8 S 0.60510(3) 0.31188(12) -0.05908(6) 0.0461(2) Uani 1 1 d . . . . .
S9 S 0.99553(4) 0.05750(16) 0.38869(9) 0.0802(5) Uani 1 1 d . . . . .
Co1 Co 1.000000 0.500000 0.500000 0.02821(14) Uani 1 2 d S . P . .
C20 C 0.2125(3) 0.1756(11) 0.1915(5) 0.112(3) Uani 1 1 d . . . . .
H20 H 0.216198 0.180064 0.145789 0.134 Uiso 1 1 calc R U . . .
Cl1 Cl 0.18153(14) 0.0271(4) 0.18094(19) 0.1624(13) Uani 1 1 d . . . . .
Cl2 Cl 0.26185(10) 0.1664(5) 0.27342(15) 0.1839(19) Uani 1 1 d . . . . .
Cl3 Cl 0.18522(13) 0.3242(4) 0.19075(19) 0.1609(13) Uani 1 1 d . . . . .
C21 C 0.9991(3) 0.7344(10) 0.2227(5) 0.0503(19) Uani 0.5 1 d . . P . .
H21 H 0.995585 0.735401 0.170088 0.060 Uiso 0.5 1 calc R U P . .
Cl4 Cl 0.95436(5) 0.81136(18) 0.21518(10) 0.0805(4) Uani 1 1 d . . . . .
Cl5 Cl 1.000000 0.5571(3) 0.250000 0.214(3) Uani 1 2 d S T P . .


_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 1.337(4) . ?
C1 S1 1.753(3) . ?
C1 S2 1.757(3) . ?
C2 S4 1.754(3) . ?
C2 S3 1.755(3) . ?
C3 C4 1.346(5) . ?
C3 S2 1.753(3) . ?
C3 S6 1.753(3) . ?
C4 S5 1.753(3) . ?
C4 S1 1.753(3) . ?
C5 C9 1.379(5) . ?
C5 C6 1.390(4) . ?
C5 S5 1.766(3) . ?
C6 C7 1.377(5) . ?
C6 H6 0.9500 . ?
C7 N1 1.337(5) . ?
C7 H7 0.9500 . ?
C8 N1 1.334(4) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C14 1.386(5) . ?
C10 C11 1.394(4) . ?
C10 S6 1.758(3) . ?
C11 C12 1.374(5) . ?
C11 H11 0.9500 . ?
C12 N2 1.340(5) . ?
C12 H12 0.9500 . ?
C13 N2 1.331(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.334(5) . ?
C15 S8 1.740(3) . ?
C15 S4 1.770(3) . ?
C16 S7 1.740(3) . ?
C16 S3 1.765(3) . ?
C17 C18 1.506(10) . ?
C17 S7 1.812(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 S8 1.877(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17B C18B 1.488(13) . ?
C17B S7 1.892(8) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B S8 1.831(8) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19 N3 1.154(5) . ?
C19 S9 1.616(4) . ?
N1 Co1 2.201(3) 2_755 ?
N2 Co1 2.205(3) . ?
N3 Co1 2.078(3) . ?
C20 Cl2 1.702(9) . ?
C20 Cl3 1.734(10) . ?
C20 Cl1 1.761(10) . ?
C20 H20 1.0000 . ?
C21 Cl4 1.672(9) 2_755 ?
C21 Cl4 1.732(9) . ?
C21 Cl5 1.779(10) . ?
C21 H21 1.0000 . ?

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 122.9(2) . . ?
C2 C1 S2 122.5(2) . . ?
S1 C1 S2 114.65(15) . . ?
C1 C2 S4 123.7(2) . . ?
C1 C2 S3 123.5(2) . . ?
S4 C2 S3 112.83(15) . . ?
C4 C3 S2 117.1(2) . . ?
C4 C3 S6 123.6(2) . . ?
S2 C3 S6 118.74(19) . . ?
C3 C4 S5 123.2(2) . . ?
C3 C4 S1 117.5(2) . . ?
S5 C4 S1 118.83(19) . . ?
C9 C5 C6 118.2(3) . . ?
C9 C5 S5 126.2(2) . . ?
C6 C5 S5 115.6(3) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N1 C7 C6 123.8(3) . . ?
N1 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N1 C8 C9 124.3(3) . . ?
N1 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C5 C9 C8 118.4(3) . . ?
C5 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C14 C10 C11 118.1(3) . . ?
C14 C10 S6 126.4(2) . . ?
C11 C10 S6 115.5(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N2 C12 C11 124.0(3) . . ?
N2 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N2 C13 C14 124.2(3) . . ?
N2 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C10 C14 C13 118.4(3) . . ?
C10 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C16 C15 S8 128.5(2) . . ?
C16 C15 S4 116.8(2) . . ?
S8 C15 S4 114.73(18) . . ?
C15 C16 S7 127.8(2) . . ?
C15 C16 S3 116.6(2) . . ?
S7 C16 S3 115.62(18) . . ?
C18 C17 S7 109.2(5) . . ?
C18 C17 H17A 109.8 . . ?
S7 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
S7 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 S8 112.5(4) . . ?
C17 C18 H18A 109.1 . . ?
S8 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
S8 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18B C17B S7 112.2(6) . . ?
C18B C17B H17C 109.2 . . ?
S7 C17B H17C 109.2 . . ?
C18B C17B H17D 109.2 . . ?
S7 C17B H17D 109.2 . . ?
H17C C17B H17D 107.9 . . ?
C17B C18B S8 106.6(6) . . ?
C17B C18B H18C 110.4 . . ?
S8 C18B H18C 110.4 . . ?
C17B C18B H18D 110.4 . . ?
S8 C18B H18D 110.4 . . ?
H18C C18B H18D 108.6 . . ?
N3 C19 S9 179.7(3) . . ?
C8 N1 C7 116.3(3) . . ?
C8 N1 Co1 118.2(2) . 2_755 ?
C7 N1 Co1 125.4(2) . 2_755 ?
C13 N2 C12 116.5(3) . . ?
C13 N2 Co1 119.2(2) . . ?
C12 N2 Co1 124.3(2) . . ?
C19 N3 Co1 157.2(3) . . ?
C1 S1 C4 95.03(14) . . ?
C3 S2 C1 95.08(14) . . ?
C2 S3 C16 92.24(13) . . ?
C2 S4 C15 91.98(14) . . ?
C4 S5 C5 104.55(14) . . ?
C3 S6 C10 104.77(14) . . ?
C16 S7 C17 97.3(2) . . ?
C16 S7 C17B 101.3(3) . . ?
C15 S8 C18B 96.5(3) . . ?
C15 S8 C18 102.1(2) . . ?
N3 Co1 N3 180.00(18) . 5_766 ?
N3 Co1 N1 88.96(11) . 6_566 ?
N3 Co1 N1 91.04(11) 5_766 6_566 ?
N3 Co1 N1 91.04(11) . 2_755 ?
N3 Co1 N1 88.96(11) 5_766 2_755 ?
N1 Co1 N1 180.00(7) 6_566 2_755 ?
N3 Co1 N2 90.94(11) . . ?
N3 Co1 N2 89.06(11) 5_766 . ?
N1 Co1 N2 85.59(10) 6_566 . ?
N1 Co1 N2 94.41(10) 2_755 . ?
N3 Co1 N2 89.06(11) . 5_766 ?
N3 Co1 N2 90.94(11) 5_766 5_766 ?
N1 Co1 N2 94.41(10) 6_566 5_766 ?
N1 Co1 N2 85.59(10) 2_755 5_766 ?
N2 Co1 N2 180.0 . 5_766 ?
Cl2 C20 Cl3 111.6(6) . . ?
Cl2 C20 Cl1 111.6(5) . . ?
Cl3 C20 Cl1 109.1(5) . . ?
Cl2 C20 H20 108.1 . . ?
Cl3 C20 H20 108.1 . . ?
Cl1 C20 H20 108.1 . . ?
Cl4 C21 Cl4 115.4(5) 2_755 . ?
Cl4 C21 Cl5 110.0(5) 2_755 . ?
Cl4 C21 Cl5 107.2(5) . . ?
Cl4 C21 H21 108.0 2_755 . ?
Cl4 C21 H21 108.0 . . ?
Cl5 C21 H21 108.0 . . ?
C21 Cl4 C21 36.5(6) 2_755 . ?
C21 Cl5 C21 35.0(5) 2_755 . ?

_refine_diff_density_max         1.584
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.123

