# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1917164'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON'
;University of Strasbourg
France
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-08-15 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            'C26 H16 N4 S8'
_chemical_formula_weight         640.91

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'

_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                   5.5750(2)
_cell_length_b                   10.0695(5)
_cell_length_c                   12.6027(6)
_cell_angle_alpha                102.074(2)
_cell_angle_beta                 91.263(2)
_cell_angle_gamma                93.737(2)
_cell_volume                     689.90(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9096
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.03

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.673
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.986
_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            21466
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         30.210
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             3741
_reflns_number_gt                2900
_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)+(0.0326P)²+0.2726P] 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         3741
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0889(3) 0.47269(14) 0.02284(11) 0.0257(3) Uani 1 1 d . . . . .
C2 C 0.4442(3) 0.43456(15) 0.14627(12) 0.0279(3) Uani 1 1 d . . . . .
C3 C 0.3691(3) 0.30987(15) 0.09058(12) 0.0293(3) Uani 1 1 d . . . . .
C4 C 0.5718(3) 0.58556(16) 0.34660(12) 0.0282(3) Uani 1 1 d . . . . .
C5 C 0.6987(3) 0.70763(18) 0.38925(15) 0.0425(4) Uani 1 1 d . . . . .
H5 H 0.844232 0.733035 0.358466 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6092(5) 0.7920(2) 0.47772(18) 0.0633(6) Uani 1 1 d . . . . .
H6 H 0.698583 0.875770 0.507051 0.076 Uiso 1 1 calc R U . . .
C7 C 0.2869(4) 0.6473(3) 0.48135(16) 0.0571(6) Uani 1 1 d . . . . .
H7 H 0.140032 0.626080 0.513010 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3601(3) 0.5537(2) 0.39330(14) 0.0397(4) Uani 1 1 d . . . . .
H8 H 0.267646 0.470447 0.365999 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3152(3) 0.08620(15) 0.18252(12) 0.0286(3) Uani 1 1 d . . . . .
C10 C 0.1109(3) 0.14204(16) 0.22836(13) 0.0329(4) Uani 1 1 d . . . . .
H10 H 0.061879 0.225593 0.214500 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0195(3) 0.07344(18) 0.29457(14) 0.0392(4) Uani 1 1 d . . . . .
H11 H -0.159845 0.112089 0.325113 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2371(4) -0.09484(17) 0.27360(14) 0.0418(4) Uani 1 1 d . . . . .
H12 H 0.283274 -0.177779 0.289790 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3789(3) -0.03600(15) 0.20568(13) 0.0347(4) Uani 1 1 d . . . . .
H13 H 0.516855 -0.077831 0.175394 0.042 Uiso 1 1 calc R U . . .
N1 N 0.4086(4) 0.7646(2) 0.52436(14) 0.0682(6) Uani 1 1 d . . . . .
N2 N 0.0388(3) -0.04363(15) 0.31850(12) 0.0439(4) Uani 1 1 d . . . . .
S1 S 0.29900(7) 0.57231(4) 0.11697(3) 0.03052(11) Uani 1 1 d . . . . .
S2 S 0.13397(8) 0.29764(4) -0.00702(3) 0.03209(11) Uani 1 1 d . . . . .
S3 S 0.69291(8) 0.47237(5) 0.23702(3) 0.03712(12) Uani 1 1 d . . . . .
S4 S 0.50790(8) 0.16162(4) 0.09881(4) 0.03626(12) 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 C1 1.340(3) 2_565 ?
C1 S1 1.7530(15) . ?
C1 S2 1.7596(14) . ?
C2 C3 1.339(2) . ?
C2 S3 1.7477(16) . ?
C2 S1 1.7502(15) . ?
C3 S4 1.7464(15) . ?
C3 S2 1.7580(16) . ?
C4 C5 1.376(2) . ?
C4 C8 1.379(2) . ?
C4 S3 1.7735(15) . ?
C5 C6 1.378(3) . ?
C6 N1 1.315(3) . ?
C7 N1 1.327(3) . ?
C7 C8 1.385(3) . ?
C9 C10 1.387(2) . ?
C9 C13 1.389(2) . ?
C9 S4 1.7673(16) . ?
C10 C11 1.380(2) . ?
C11 N2 1.334(2) . ?
C12 N2 1.337(2) . ?
C12 C13 1.375(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
C1 C1 S1 121.99(15) 2_565 . ?
C1 C1 S2 123.42(16) 2_565 . ?
S1 C1 S2 114.58(8) . . ?
C3 C2 S3 125.20(12) . . ?
C3 C2 S1 117.46(12) . . ?
S3 C2 S1 117.08(9) . . ?
C2 C3 S4 124.38(13) . . ?
C2 C3 S2 117.40(12) . . ?
S4 C3 S2 117.90(9) . . ?
C5 C4 C8 118.78(16) . . ?
C5 C4 S3 118.65(13) . . ?
C8 C4 S3 122.52(13) . . ?
C4 C5 C6 118.27(19) . . ?
N1 C6 C5 124.5(2) . . ?
N1 C7 C8 124.3(2) . . ?
C4 C8 C7 117.75(18) . . ?
C10 C9 C13 118.37(15) . . ?
C10 C9 S4 124.75(12) . . ?
C13 C9 S4 116.85(12) . . ?
C11 C10 C9 118.47(15) . . ?
N2 C11 C10 124.28(16) . . ?
N2 C12 C13 124.66(16) . . ?
C12 C13 C9 118.24(16) . . ?
C6 N1 C7 116.45(18) . . ?
C11 N2 C12 115.98(15) . . ?
C2 S1 C1 95.30(7) . . ?
C3 S2 C1 94.91(7) . . ?
C2 S3 C4 100.84(7) . . ?
C3 S4 C9 102.64(7) . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_CP7
_database_code_depnum_ccdc_archive 'CCDC 1917168'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H41 Cd2 Cl27 N12 S20'
_chemical_formula_weight         2813.25

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'
Cd Cd -0.8075 1.2024 '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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.7191(3)
_cell_length_b                   23.1913(9)
_cell_length_c                   24.7330(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5574.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9395
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.22

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_F_000             2780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.446
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.943
_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            160919
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.647
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11398
_reflns_number_gt                10600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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)+(0.0898P)²+17.4228P] 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_abs_structure_details 
;
 Flack x determined using 4439 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11398
_refine_ls_number_parameters     649
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.116
_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 0.3124(9) 0.7421(3) 0.7638(3) 0.0293(17) Uani 1 1 d . . . . .
C2 C 0.1828(9) 0.7249(3) 0.7528(3) 0.0284(17) Uani 1 1 d . . . . .
C3 C 0.4961(9) 0.8042(3) 0.8091(3) 0.0284(17) Uani 1 1 d . . . . .
C4 C 0.5161(9) 0.8103(3) 0.7561(3) 0.0272(16) Uani 1 1 d . . . . .
C5 C -0.0793(9) 0.7091(3) 0.7621(3) 0.0263(16) Uani 1 1 d . . . . .
C6 C -0.0567(9) 0.7189(3) 0.7087(3) 0.0290(17) Uani 1 1 d . . . . .
C7 C 0.5517(9) 0.8862(3) 0.6740(3) 0.0293(17) Uani 1 1 d . . . . .
C8 C 0.4159(9) 0.9014(4) 0.6797(3) 0.0326(18) Uani 1 1 d . . . . .
H8 H 0.3688 0.8943 0.7127 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3488(10) 0.9273(4) 0.6368(4) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.2541 0.9366 0.6406 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5432(11) 0.9253(4) 0.5851(4) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.5888 0.9338 0.5520 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6188(10) 0.8982(4) 0.6262(4) 0.0363(19) Uani 1 1 d . . . . .
H11 H 0.7129 0.8884 0.6212 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4867(9) 0.8785(4) 0.8958(3) 0.0308(18) Uani 1 1 d . . . . .
C13 C 0.5372(12) 0.9003(6) 0.9450(5) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.6261 0.8900 0.9577 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4561(13) 0.9361(5) 0.9735(5) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.4937 0.9522 1.0055 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2800(11) 0.9277(4) 0.9147(4) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.1874 0.9358 0.9050 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3555(10) 0.8930(4) 0.8805(4) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.3178 0.8795 0.8474 0.046 Uiso 1 1 calc R U . . .
C17 C -0.1733(8) 0.6746(3) 0.6173(3) 0.0259(16) Uani 1 1 d . . . . .
C18 C -0.2382(11) 0.6827(4) 0.5671(4) 0.039(2) Uani 1 1 d . . . . .
H18 H -0.2804 0.7183 0.5581 0.047 Uiso 1 1 calc R U . . .
C19 C -0.2385(11) 0.6372(4) 0.5315(4) 0.041(2) Uani 1 1 d . . . . .
H19 H -0.2853 0.6423 0.4981 0.049 Uiso 1 1 calc R U . . .
C20 C -0.1141(10) 0.5801(4) 0.5883(3) 0.0323(18) Uani 1 1 d . . . . .
H20 H -0.0699 0.5444 0.5959 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1098(10) 0.6229(4) 0.6272(3) 0.0316(18) Uani 1 1 d . . . . .
H21 H -0.0633 0.6165 0.6605 0.038 Uiso 1 1 calc R U . . .
C22 C -0.2387(9) 0.6543(4) 0.8388(3) 0.0289(17) Uani 1 1 d . . . . .
C23 C -0.3215(10) 0.6605(4) 0.8843(4) 0.037(2) Uani 1 1 d . . . . .
H23 H -0.3708 0.6952 0.8907 0.044 Uiso 1 1 calc R U . . .
C24 C -0.3303(10) 0.6152(4) 0.9197(4) 0.038(2) Uani 1 1 d . . . . .
H24 H -0.3905 0.6190 0.9498 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1797(10) 0.5610(4) 0.8703(3) 0.0319(18) Uani 1 1 d . . . . .
H25 H -0.1304 0.5260 0.8654 0.038 Uiso 1 1 calc R U . . .
C26 C -0.1661(9) 0.6034(4) 0.8322(4) 0.0323(18) Uani 1 1 d . . . . .
H26 H -0.1078 0.5980 0.8017 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0435(10) 0.9085(4) 0.5678(4) 0.037(2) Uani 1 1 d . . . . .
C28 C 0.5645(9) 1.0353(4) 0.4530(3) 0.0348(13) Uani 1 1 d D . . . .
N1 N 0.4120(8) 0.9398(3) 0.5897(3) 0.0341(16) Uani 1 1 d . . . . .
N2 N 0.3276(8) 0.9508(3) 0.9607(3) 0.0362(17) Uani 1 1 d . . . . .
N3 N -0.1777(9) 0.5863(3) 0.5403(3) 0.0351(17) Uani 1 1 d . . . . .
N4 N -0.2601(8) 0.5665(3) 0.9147(3) 0.0297(15) Uani 1 1 d . . . . .
N5 N 0.0884(9) 0.9502(3) 0.5530(3) 0.0375(17) Uani 1 1 d . . . . .
N6 N 0.5118(8) 1.0349(3) 0.4883(3) 0.0348(13) Uani 1 1 d D . . . .
S1 S 0.4264(2) 0.76275(9) 0.71260(8) 0.0305(4) Uani 1 1 d . . . . .
S2 S 0.3800(2) 0.74937(10) 0.82887(8) 0.0325(5) Uani 1 1 d . . . . .
S3 S 0.1132(2) 0.72548(11) 0.68720(9) 0.0356(5) Uani 1 1 d . . . . .
S4 S 0.0674(2) 0.70370(11) 0.80345(9) 0.0385(5) Uani 1 1 d . . . . .
S5 S 0.6454(2) 0.85283(9) 0.72691(9) 0.0302(4) Uani 1 1 d . . . . .
S6 S 0.6009(2) 0.83530(10) 0.85767(9) 0.0345(5) Uani 1 1 d . . . . .
S7 S -0.1899(2) 0.73235(9) 0.66287(8) 0.0299(4) Uani 1 1 d . . . . .
S8 S -0.2421(2) 0.71137(10) 0.79162(10) 0.0364(5) Uani 1 1 d . . . . .
S9 S -0.0222(3) 0.84813(12) 0.59067(13) 0.0513(6) Uani 1 1 d . . . . .
S10 S 0.6573(4) 1.0442(2) 0.40006(16) 0.0831(12) Uani 1 1 d D . . . .
Cd1 Cd 0.29341(7) 0.99025(2) 0.52073(2) 0.02920(16) Uani 1 1 d . . . . .
C29 C 0.3150(12) 0.5703(5) 0.9045(4) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.3938 0.5543 0.9257 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2813(5) 0.63844(16) 0.92891(17) 0.0847(11) Uani 1 1 d . . . . .
Cl2 Cl 0.3666(6) 0.5746(3) 0.83629(15) 0.1076(18) Uani 1 1 d . . . . .
Cl3 Cl 0.1754(3) 0.52321(15) 0.91216(15) 0.0662(8) Uani 1 1 d . . . . .
C30 C 0.0086(15) 0.9364(6) 0.7701(5) 0.061(3) Uani 1 1 d . . . . .
H30 H -0.0566 0.9394 0.8013 0.074 Uiso 1 1 calc R U . . .
Cl4 Cl 0.1530(5) 0.98178(18) 0.78183(18) 0.0872(12) Uani 1 1 d . . . . .
Cl5 Cl -0.0724(5) 0.9611(2) 0.71119(19) 0.1012(16) Uani 1 1 d . . . . .
Cl6 Cl 0.0629(7) 0.8666(2) 0.7637(3) 0.135(2) Uani 1 1 d . . . . .
C31 C 0.2814(16) 0.6679(8) 0.5299(6) 0.077(4) Uani 1 1 d . . . . .
H31 H 0.3293 0.6701 0.4942 0.093 Uiso 1 1 calc R U . . .
Cl7 Cl 0.3814(6) 0.7027(4) 0.5774(2) 0.145(3) Uani 1 1 d . . . . .
Cl8 Cl 0.2564(6) 0.5941(2) 0.5464(2) 0.1037(16) Uani 1 1 d . . . . .
Cl9 Cl 0.1220(5) 0.6991(2) 0.5233(2) 0.1033(16) Uani 1 1 d . . . . .
C32 C 0.4105(16) 0.5475(6) 0.6698(15) 0.106(4) Uani 0.605(10) 1 d D U P A 1
H32 H 0.3866 0.5381 0.6315 0.128 Uiso 0.605(10) 1 calc R U P A 1
Cl10 Cl 0.4104(12) 0.4846(6) 0.7081(4) 0.067(2) Uani 0.605(10) 1 d D U P A 1
Cl11 Cl 0.2868(11) 0.5937(3) 0.6967(3) 0.106(3) Uani 0.605(10) 1 d D U P A 1
Cl12 Cl 0.5690(16) 0.5822(7) 0.6719(8) 0.174(5) Uani 0.605(10) 1 d D U P A 1
C34 C 0.021(3) 0.7724(9) 0.971(2) 0.102(6) Uani 0.277(3) 1 d D U P B 1
H34 H -0.0251 0.7807 1.0067 0.123 Uiso 0.277(3) 1 calc R U P B 1
Cl17 Cl 0.195(2) 0.7698(6) 0.9819(6) 0.101(5) Uani 0.277(3) 1 d D U P B 1
Cl18 Cl -0.0315(17) 0.8230(5) 0.9255(6) 0.072(3) Uani 0.277(3) 1 d D U P B 1
Cl19 Cl -0.033(2) 0.7062(8) 0.9495(9) 0.111(5) Uani 0.277(3) 1 d D U P B 1
C32A C 0.436(3) 0.5577(10) 0.6752(9) 0.106(4) Uani 0.395(10) 1 d D U P A 2
H32A H 0.3404 0.5696 0.6652 0.128 Uiso 0.395(10) 1 calc R U P A 2
Cl Cl 0.534(2) 0.6079(6) 0.7108(5) 0.123(5) Uani 0.395(10) 1 d D U P A 2
Cl13 Cl 0.453(3) 0.4926(11) 0.7097(12) 0.110(7) Uani 0.395(10) 1 d D U P A 2
Cl1A Cl 0.5529(18) 0.5490(8) 0.6224(9) 0.136(5) Uani 0.395(10) 1 d D U P A 2
Cl14 Cl 0.002(3) 0.7391(9) 1.0132(8) 0.102(5) Uani 0.223(3) 1 d D U P C 2
C34A C 0.024(2) 0.7520(19) 0.9457(12) 0.096(6) Uani 0.223(3) 1 d D U P C 2
H34A H 0.0364 0.7161 0.9239 0.116 Uiso 0.223(3) 1 calc R U P C 2
Cl15 Cl 0.157(2) 0.7994(10) 0.9392(10) 0.095(5) Uani 0.223(3) 1 d D U P C 2
Cl16 Cl -0.110(2) 0.7936(10) 0.9244(7) 0.088(5) Uani 0.223(3) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.349(13) . ?
C1 S2 1.747(8) . ?
C1 S1 1.749(9) . ?
C2 S4 1.751(8) . ?
C2 S3 1.759(8) . ?
C3 C4 1.333(12) . ?
C3 S6 1.732(8) . ?
C3 S2 1.769(9) . ?
C4 S5 1.753(9) . ?
C4 S1 1.770(8) . ?
C5 C6 1.358(12) . ?
C5 S8 1.743(9) . ?
C5 S4 1.758(9) . ?
C6 S3 1.741(9) . ?
C6 S7 1.749(9) . ?
C7 C8 1.373(12) . ?
C7 C11 1.379(13) . ?
C7 S5 1.773(9) . ?
C8 C9 1.383(12) . ?
C8 H8 0.9500 . ?
C9 N1 1.349(12) . ?
C9 H9 0.9500 . ?
C10 N1 1.323(13) . ?
C10 C11 1.403(14) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C16 1.371(13) . ?
C12 C13 1.406(13) . ?
C12 S6 1.767(9) . ?
C13 C14 1.344(16) . ?
C13 H13 0.9500 . ?
C14 N2 1.333(14) . ?
C14 H14 0.9500 . ?
C15 N2 1.340(12) . ?
C15 C16 1.380(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C21 1.373(12) . ?
C17 C18 1.405(12) . ?
C17 S7 1.757(8) . ?
C18 C19 1.375(13) . ?
C18 H18 0.9500 . ?
C19 N3 1.338(13) . ?
C19 H19 0.9500 . ?
C20 N3 1.348(11) . ?
C20 C21 1.383(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C26 1.385(12) . ?
C22 C23 1.391(12) . ?
C22 S8 1.765(8) . ?
C23 C24 1.370(13) . ?
C23 H23 0.9500 . ?
C24 N4 1.325(12) . ?
C24 H24 0.9500 . ?
C25 N4 1.353(11) . ?
C25 C26 1.370(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N5 1.123(13) . ?
C27 S9 1.639(11) . ?
C28 N6 1.012(9) . ?
C28 S10 1.603(8) . ?
N1 Cd1 2.368(7) . ?
N2 Cd1 2.335(8) 2_575 ?
N3 Cd1 2.346(7) 3_466 ?
N4 Cd1 2.405(7) 4_546 ?
N5 Cd1 2.338(9) . ?
N6 Cd1 2.495(8) . ?
Cd1 N2 2.336(8) 2_574 ?
Cd1 N3 2.346(7) 3_566 ?
Cd1 N4 2.405(7) 4_556 ?
C29 Cl1 1.722(13) . ?
C29 Cl3 1.752(12) . ?
C29 Cl2 1.762(11) . ?
C29 H29 1.0000 . ?
C30 Cl6 1.711(14) . ?
C30 Cl5 1.753(14) . ?
C30 Cl4 1.778(15) . ?
C30 H30 1.0000 . ?
C31 Cl9 1.717(17) . ?
C31 Cl7 1.726(16) . ?
C31 Cl8 1.775(18) . ?
C31 H31 1.0000 . ?
C32 Cl10 1.739(14) . ?
C32 Cl12 1.739(15) . ?
C32 Cl11 1.744(15) . ?
C32 H32 1.0000 . ?
C34 Cl18 1.71(2) . ?
C34 Cl19 1.71(2) . ?
C34 Cl17 1.71(2) . ?
C34 H34 1.0000 . ?
C32A Cl13 1.741(16) . ?
C32A Cl 1.744(16) . ?
C32A Cl1A 1.744(17) . ?
C32A H32A 1.0000 . ?
Cl14 C34A 1.71(2) . ?
C34A Cl15 1.70(2) . ?
C34A Cl16 1.71(2) . ?
C34A H34A 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 124.4(6) . . ?
C2 C1 S1 121.8(6) . . ?
S2 C1 S1 113.7(5) . . ?
C1 C2 S4 122.5(6) . . ?
C1 C2 S3 122.8(6) . . ?
S4 C2 S3 114.6(5) . . ?
C4 C3 S6 123.5(7) . . ?
C4 C3 S2 116.2(6) . . ?
S6 C3 S2 118.9(5) . . ?
C3 C4 S5 124.7(7) . . ?
C3 C4 S1 117.4(7) . . ?
S5 C4 S1 117.0(5) . . ?
C6 C5 S8 123.2(7) . . ?
C6 C5 S4 116.5(7) . . ?
S8 C5 S4 119.7(5) . . ?
C5 C6 S3 117.7(7) . . ?
C5 C6 S7 122.8(7) . . ?
S3 C6 S7 119.2(5) . . ?
C8 C7 C11 119.5(8) . . ?
C8 C7 S5 122.0(7) . . ?
C11 C7 S5 118.5(7) . . ?
C7 C8 C9 119.0(8) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 122.8(8) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N1 C10 C11 123.8(8) . . ?
N1 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C7 C11 C10 117.6(8) . . ?
C7 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C16 C12 C13 118.3(8) . . ?
C16 C12 S6 125.2(7) . . ?
C13 C12 S6 116.5(7) . . ?
C14 C13 C12 118.1(9) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
N2 C14 C13 125.7(9) . . ?
N2 C14 H14 117.1 . . ?
C13 C14 H14 117.1 . . ?
N2 C15 C16 124.8(9) . . ?
N2 C15 H15 117.6 . . ?
C16 C15 H15 117.6 . . ?
C12 C16 C15 118.0(8) . . ?
C12 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C21 C17 C18 118.4(8) . . ?
C21 C17 S7 126.4(6) . . ?
C18 C17 S7 115.1(7) . . ?
C19 C18 C17 117.7(8) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
N3 C19 C18 124.9(8) . . ?
N3 C19 H19 117.6 . . ?
C18 C19 H19 117.6 . . ?
N3 C20 C21 123.4(8) . . ?
N3 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C17 C21 C20 119.3(8) . . ?
C17 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C26 C22 C23 118.6(8) . . ?
C26 C22 S8 124.8(7) . . ?
C23 C22 S8 116.6(7) . . ?
C24 C23 C22 118.4(8) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
N4 C24 C23 124.1(8) . . ?
N4 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
N4 C25 C26 123.1(8) . . ?
N4 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C25 C26 C22 118.8(8) . . ?
C25 C26 H26 120.6 . . ?
C22 C26 H26 120.6 . . ?
N5 C27 S9 178.8(9) . . ?
N6 C28 S10 171.9(10) . . ?
C10 N1 C9 117.3(8) . . ?
C10 N1 Cd1 122.2(6) . . ?
C9 N1 Cd1 120.4(6) . . ?
C14 N2 C15 115.0(8) . . ?
C14 N2 Cd1 118.2(6) . 2_575 ?
C15 N2 Cd1 126.8(7) . 2_575 ?
C19 N3 C20 116.1(8) . . ?
C19 N3 Cd1 120.7(6) . 3_466 ?
C20 N3 Cd1 122.8(6) . 3_466 ?
C24 N4 C25 117.0(7) . . ?
C24 N4 Cd1 119.7(6) . 4_546 ?
C25 N4 Cd1 123.1(5) . 4_546 ?
C27 N5 Cd1 141.7(8) . . ?
C28 N6 Cd1 135.4(7) . . ?
C1 S1 C4 92.5(4) . . ?
C1 S2 C3 93.1(4) . . ?
C6 S3 C2 94.7(4) . . ?
C2 S4 C5 94.8(4) . . ?
C4 S5 C7 100.5(4) . . ?
C3 S6 C12 103.7(4) . . ?
C6 S7 C17 102.3(4) . . ?
C5 S8 C22 103.7(4) . . ?
N2 Cd1 N5 91.2(3) 2_574 . ?
N2 Cd1 N3 95.4(3) 2_574 3_566 ?
N5 Cd1 N3 91.2(3) . 3_566 ?
N2 Cd1 N1 172.8(3) 2_574 . ?
N5 Cd1 N1 88.4(3) . . ?
N3 Cd1 N1 91.8(3) 3_566 . ?
N2 Cd1 N4 85.6(3) 2_574 4_556 ?
N5 Cd1 N4 87.2(3) . 4_556 ?
N3 Cd1 N4 178.1(3) 3_566 4_556 ?
N1 Cd1 N4 87.2(3) . 4_556 ?
N2 Cd1 N6 88.9(3) 2_574 . ?
N5 Cd1 N6 178.5(3) . . ?
N3 Cd1 N6 90.3(3) 3_566 . ?
N1 Cd1 N6 91.3(3) . . ?
N4 Cd1 N6 91.3(2) 4_556 . ?
Cl1 C29 Cl3 112.8(7) . . ?
Cl1 C29 Cl2 109.8(7) . . ?
Cl3 C29 Cl2 111.0(6) . . ?
Cl1 C29 H29 107.7 . . ?
Cl3 C29 H29 107.7 . . ?
Cl2 C29 H29 107.7 . . ?
Cl6 C30 Cl5 111.7(8) . . ?
Cl6 C30 Cl4 109.4(8) . . ?
Cl5 C30 Cl4 107.3(7) . . ?
Cl6 C30 H30 109.5 . . ?
Cl5 C30 H30 109.5 . . ?
Cl4 C30 H30 109.5 . . ?
Cl9 C31 Cl7 112.1(10) . . ?
Cl9 C31 Cl8 107.7(8) . . ?
Cl7 C31 Cl8 111.9(9) . . ?
Cl9 C31 H31 108.4 . . ?
Cl7 C31 H31 108.4 . . ?
Cl8 C31 H31 108.4 . . ?
Cl10 C32 Cl12 111.9(15) . . ?
Cl10 C32 Cl11 107.9(14) . . ?
Cl12 C32 Cl11 108.3(15) . . ?
Cl10 C32 H32 109.6 . . ?
Cl12 C32 H32 109.6 . . ?
Cl11 C32 H32 109.6 . . ?
Cl18 C34 Cl19 108(2) . . ?
Cl18 C34 Cl17 115(2) . . ?
Cl19 C34 Cl17 109(2) . . ?
Cl18 C34 H34 108.3 . . ?
Cl19 C34 H34 108.3 . . ?
Cl17 C34 H34 108.3 . . ?
Cl13 C32A Cl 106.1(19) . . ?
Cl13 C32A Cl1A 101.7(19) . . ?
Cl C32A Cl1A 95.7(17) . . ?
Cl13 C32A H32A 116.8 . . ?
Cl C32A H32A 116.8 . . ?
Cl1A C32A H32A 116.8 . . ?
Cl15 C34A Cl16 101(2) . . ?
Cl15 C34A Cl14 108(2) . . ?
Cl16 C34A Cl14 108(2) . . ?
Cl15 C34A H34A 113.3 . . ?
Cl16 C34A H34A 113.3 . . ?
Cl14 C34A H34A 113.3 . . ?

_refine_diff_density_max         1.869
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_CP6
_database_code_depnum_ccdc_archive 'CCDC 1917167'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H18 Cd2 Cl6 N8 S12'
_chemical_formula_weight         1336.76

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'
Cd Cd -0.8075 1.2024 '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'
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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1033(6)
_cell_length_b                   11.0625(6)
_cell_length_c                   28.9002(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.076(2)
_cell_angle_gamma                90
_cell_volume                     4791.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.99

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.782
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  0.964
_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            125141
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.973
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             9579
_reflns_number_gt                7480
_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)+(0.0459P)²+18.9002P] 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         9579
_refine_ls_number_parameters     569
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.096
_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 0.0511(4) 0.7860(5) 0.00833(17) 0.0442(13) Uani 1 1 d . . . . .
C2 C -0.0242(4) 0.8051(5) 0.02722(18) 0.0441(12) Uani 1 1 d . . . . .
C3 C 0.2142(4) 0.7881(6) -0.00995(18) 0.0583(17) Uani 1 1 d . . . . .
C4 C 0.1767(4) 0.6918(6) -0.03282(18) 0.0566(17) Uani 1 1 d . . . . .
C5 C -0.1457(4) 0.8834(5) 0.0745(2) 0.0485(14) Uani 1 1 d . . . . .
C6 C -0.1835(3) 0.7896(5) 0.0502(2) 0.0495(14) Uani 1 1 d . . . . .
C7 C 0.3737(4) 0.8402(6) 0.0441(2) 0.0578(17) Uani 1 1 d . . . . .
C8 C 0.3372(4) 0.7918(6) 0.0814(2) 0.0579(17) Uani 1 1 d . . . . .
H8 H 0.2815 0.7509 0.0768 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3824(4) 0.8038(6) 0.1253(2) 0.0546(15) Uani 1 1 d . . . . .
H9 H 0.3555 0.7725 0.1508 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4983(4) 0.8970(7) 0.0977(2) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.5563 0.9316 0.1031 0.085 Uiso 1 1 calc R U . . .
C11 C 0.4572(5) 0.8916(8) 0.0528(2) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.4859 0.9229 0.0279 0.095 Uiso 1 1 calc R U . . .
C12 C 0.1802(4) 0.6035(5) -0.12086(17) 0.0440(13) Uani 1 1 d . . . . .
C13 C 0.1355(5) 0.7058(5) -0.1371(2) 0.0605(18) Uani 1 1 d . . . . .
H13 H 0.1292 0.7723 -0.1170 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1001(5) 0.7100(5) -0.1830(2) 0.0550(16) Uani 1 1 d . . . . .
H14 H 0.0687 0.7809 -0.1939 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1519(3) 0.5230(5) -0.19718(16) 0.0365(11) Uani 1 1 d . . . . .
H15 H 0.1589 0.4589 -0.2183 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1887(3) 0.5097(5) -0.15179(17) 0.0411(12) Uani 1 1 d . . . . .
H16 H 0.2195 0.4377 -0.1417 0.049 Uiso 1 1 calc R U . . .
C17 C -0.1484(3) 0.9289(4) 0.1677(2) 0.0418(12) Uani 1 1 d . . . . .
C18 C -0.1758(4) 0.9872(6) 0.2050(2) 0.0536(15) Uani 1 1 d . . . . .
H18 H -0.2210 1.0473 0.2006 0.064 Uiso 1 1 calc R U . . .
C19 C -0.1368(4) 0.9576(6) 0.2489(2) 0.0593(17) Uani 1 1 d . . . . .
H19 H -0.1582 0.9965 0.2746 0.071 Uiso 1 1 calc R U . . .
C20 C -0.0463(4) 0.8209(5) 0.2212(2) 0.0555(15) Uani 1 1 d . . . . .
H20 H -0.0003 0.7622 0.2266 0.067 Uiso 1 1 calc R U . . .
C21 C -0.0833(4) 0.8415(6) 0.1763(2) 0.0628(18) Uani 1 1 d . . . . .
H21 H -0.0643 0.7962 0.1514 0.075 Uiso 1 1 calc R U . . .
C22 C -0.3350(3) 0.7047(6) -0.0010(2) 0.0535(16) Uani 1 1 d . . . . .
C23 C -0.3238(5) 0.7818(6) -0.0373(3) 0.081(2) Uani 1 1 d . . . . .
H23 H -0.2883 0.8524 -0.0319 0.097 Uiso 1 1 calc R U . . .
C24 C -0.3644(4) 0.7556(6) -0.0811(3) 0.071(2) Uani 1 1 d . . . . .
H24 H -0.3555 0.8097 -0.1056 0.085 Uiso 1 1 calc R U . . .
C25 C -0.4257(4) 0.5852(6) -0.0562(2) 0.0617(17) Uani 1 1 d . . . . .
H25 H -0.4615 0.5152 -0.0626 0.074 Uiso 1 1 calc R U . . .
C26 C -0.3873(4) 0.6043(7) -0.0111(2) 0.0637(18) Uani 1 1 d . . . . .
H26 H -0.3968 0.5485 0.0128 0.076 Uiso 1 1 calc R U . . .
C27 C 0.0928(3) 0.6082(5) 0.29087(19) 0.0424(13) Uani 1 1 d . . . . .
C28 C 0.6125(3) 1.1205(4) 0.16991(16) 0.0300(10) Uani 1 1 d . . . . .
C29 C 0.4200(4) 0.6078(5) 0.2165(2) 0.0460(13) Uani 1 1 d . . . . .
C30 C -0.1015(3) 1.1223(5) 0.3437(2) 0.0451(13) Uani 1 1 d . . . . .
N1 N 0.4610(3) 0.8562(4) 0.13413(15) 0.0470(11) Uani 1 1 d . . . . .
N2 N 0.1068(3) 0.6207(4) -0.21338(13) 0.0371(9) Uani 1 1 d . . . . .
N3 N -0.0713(3) 0.8784(4) 0.25772(16) 0.0415(10) Uani 1 1 d . . . . .
N4 N -0.4153(3) 0.6594(4) -0.09130(17) 0.0465(11) Uani 1 1 d . . . . .
N5 N 0.0802(3) 0.6949(4) 0.31111(19) 0.0513(12) Uani 1 1 d . . . . .
N6 N 0.6044(3) 1.0373(4) 0.19297(14) 0.0370(9) Uani 1 1 d . . . . .
N7 N 0.4639(3) 0.6887(4) 0.22959(19) 0.0572(14) Uani 1 1 d . . . . .
N8 N -0.0591(3) 1.0423(4) 0.35924(16) 0.0418(10) Uani 1 1 d . . . . .
S1 S 0.14609(11) 0.87840(15) 0.02036(5) 0.0562(4) Uani 1 1 d . . . . .
S2 S 0.06327(10) 0.66565(16) -0.02984(5) 0.0571(4) Uani 1 1 d . . . . .
S3 S -0.03644(10) 0.92184(14) 0.06667(6) 0.0564(4) Uani 1 1 d . . . . .
S4 S -0.11853(10) 0.71297(16) 0.01359(6) 0.0614(5) Uani 1 1 d . . . . .
S5 S 0.32335(13) 0.8368(2) -0.01437(5) 0.0813(7) Uani 1 1 d . . . . .
S6 S 0.23249(11) 0.58526(18) -0.06312(5) 0.0616(5) Uani 1 1 d . . . . .
S7 S -0.20076(9) 0.97216(13) 0.11216(5) 0.0526(4) Uani 1 1 d . . . . .
S8 S -0.28960(10) 0.73279(16) 0.05728(6) 0.0630(5) Uani 1 1 d . . . . .
S9 S 0.38852(10) 0.98398(13) 0.23741(5) 0.0491(3) Uani 1 1 d . . . . .
S10 S -0.12582(10) 0.73761(12) 0.36330(5) 0.0498(4) Uani 1 1 d . . . . .
S11 S 0.14244(9) 0.99154(13) 0.30168(7) 0.0566(4) Uani 1 1 d . . . . .
S12 S 0.66572(10) 0.73410(14) 0.17867(6) 0.0608(5) Uani 1 1 d . . . . .
Cd1 Cd 0.53235(2) 0.86583(3) 0.21164(2) 0.03595(11) Uani 1 1 d . . . . .
Cd2 Cd 0.00903(2) 0.86667(3) 0.33318(2) 0.03765(11) Uani 1 1 d . . . . .
C31 C 0.1328(3) 0.5713(5) 0.13649(19) 0.0431(12) Uani 1 1 d . . . . .
H31 H 0.1590 0.5201 0.1632 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.15532(11) 0.72223(15) 0.15035(7) 0.0700(5) Uani 1 1 d . . . . .
Cl2 Cl 0.17984(13) 0.52762(19) 0.08658(7) 0.0812(6) Uani 1 1 d . . . . .
Cl3 Cl 0.01758(10) 0.54844(18) 0.12816(7) 0.0758(5) Uani 1 1 d . . . . .
Cl4 Cl 0.19387(17) 0.2528(2) 0.19180(8) 0.0997(7) Uani 1 1 d D U . . .
C32 C 0.1418(6) 0.1296(7) 0.1627(3) 0.080(2) Uani 0.547(3) 1 d D U P A 1
H32 H 0.1070 0.0854 0.1846 0.096 Uiso 0.547(3) 1 calc R U P A 1
Cl5 Cl 0.2066(2) 0.0249(3) 0.13638(14) 0.0771(11) Uani 0.547(3) 1 d D U P A 1
Cl6 Cl 0.0660(3) 0.1980(4) 0.11911(17) 0.1093(17) Uani 0.547(3) 1 d D U P A 1
C32B C 0.1703(8) 0.1231(9) 0.1593(2) 0.086(3) Uani 0.453(3) 1 d D U P A 2
H32B H 0.2249 0.0714 0.1644 0.103 Uiso 0.453(3) 1 calc R U P A 2
Cl5B Cl 0.0829(3) 0.0361(3) 0.17475(11) 0.0625(11) Uani 0.453(3) 1 d D U P A 2
Cl6B Cl 0.1559(5) 0.1616(7) 0.10013(18) 0.125(2) Uani 0.453(3) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.337(8) . ?
C1 S2 1.753(6) . ?
C1 S1 1.761(5) . ?
C2 S3 1.748(6) . ?
C2 S4 1.757(5) . ?
C3 C4 1.342(8) . ?
C3 S1 1.745(7) . ?
C3 S5 1.754(6) . ?
C4 S6 1.746(7) . ?
C4 S2 1.750(6) . ?
C5 C6 1.341(7) . ?
C5 S3 1.746(6) . ?
C5 S7 1.750(6) . ?
C6 S4 1.748(6) . ?
C6 S8 1.757(6) . ?
C7 C8 1.379(8) . ?
C7 C11 1.379(8) . ?
C7 S5 1.766(6) . ?
C8 C9 1.370(8) . ?
C8 H8 0.9500 . ?
C9 N1 1.318(7) . ?
C9 H9 0.9500 . ?
C10 N1 1.333(7) . ?
C10 C11 1.368(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.371(9) . ?
C12 C16 1.386(7) . ?
C12 S6 1.767(5) . ?
C13 C14 1.368(9) . ?
C13 H13 0.9500 . ?
C14 N2 1.334(6) . ?
C14 H14 0.9500 . ?
C15 N2 1.332(6) . ?
C15 C16 1.368(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.364(8) . ?
C17 C21 1.381(7) . ?
C17 S7 1.764(6) . ?
C18 C19 1.371(8) . ?
C18 H18 0.9500 . ?
C19 N3 1.323(7) . ?
C19 H19 0.9500 . ?
C20 N3 1.325(7) . ?
C20 C21 1.368(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C26 1.373(8) . ?
C22 C23 1.377(10) . ?
C22 S8 1.767(6) . ?
C23 C24 1.368(9) . ?
C23 H23 0.9500 . ?
C24 N4 1.326(7) . ?
C24 H24 0.9500 . ?
C25 N4 1.329(8) . ?
C25 C26 1.376(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N5 1.152(7) . ?
C27 S9 1.641(6) 2_545 ?
C28 N6 1.151(6) . ?
C28 S10 1.640(5) 2 ?
C29 N7 1.149(7) . ?
C29 S11 1.643(5) 2_545 ?
C30 N8 1.152(6) . ?
C30 S12 1.653(5) 2 ?
N1 Cd1 2.365(5) . ?
N2 Cd1 2.320(4) 4_575 ?
N3 Cd2 2.365(4) . ?
N4 Cd2 2.353(5) 4_575 ?
N5 Cd2 2.311(4) . ?
N6 Cd1 2.285(4) . ?
N7 Cd1 2.305(4) . ?
N8 Cd2 2.364(4) . ?
S9 C27 1.641(6) 2 ?
S9 Cd1 2.7168(14) . ?
S10 C28 1.640(5) 2_545 ?
S10 Cd2 2.7169(14) . ?
S11 C29 1.643(5) 2 ?
S11 Cd2 2.6923(14) . ?
S12 C30 1.653(5) 2_545 ?
S12 Cd1 2.7499(14) . ?
Cd1 N2 2.320(4) 4_676 ?
Cd2 N4 2.353(5) 4_676 ?
C31 Cl1 1.741(5) . ?
C31 Cl3 1.745(5) . ?
C31 Cl2 1.753(5) . ?
C31 H31 1.0000 . ?
Cl4 C32B 1.727(7) . ?
Cl4 C32 1.738(6) . ?
C32 Cl5 1.749(7) . ?
C32 Cl6 1.765(7) . ?
C32 H32 1.0000 . ?
C32B Cl5B 1.736(6) . ?
C32B Cl6B 1.751(6) . ?
C32B H32B 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 122.5(4) . . ?
C2 C1 S1 122.8(4) . . ?
S2 C1 S1 114.8(3) . . ?
C1 C2 S3 123.1(4) . . ?
C1 C2 S4 121.6(4) . . ?
S3 C2 S4 115.3(3) . . ?
C4 C3 S1 117.6(5) . . ?
C4 C3 S5 123.5(5) . . ?
S1 C3 S5 118.6(3) . . ?
C3 C4 S6 125.6(5) . . ?
C3 C4 S2 117.6(5) . . ?
S6 C4 S2 116.7(3) . . ?
C6 C5 S3 117.9(4) . . ?
C6 C5 S7 123.8(5) . . ?
S3 C5 S7 118.2(3) . . ?
C5 C6 S4 117.3(4) . . ?
C5 C6 S8 123.5(5) . . ?
S4 C6 S8 119.0(3) . . ?
C8 C7 C11 117.5(6) . . ?
C8 C7 S5 125.1(4) . . ?
C11 C7 S5 117.4(5) . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
N1 C9 C8 123.8(5) . . ?
N1 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N1 C10 C11 123.2(5) . . ?
N1 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C7 119.3(6) . . ?
C10 C11 H11 120.3 . . ?
C7 C11 H11 120.3 . . ?
C13 C12 C16 118.6(5) . . ?
C13 C12 S6 124.2(4) . . ?
C16 C12 S6 117.2(5) . . ?
C14 C13 C12 118.5(5) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
N2 C14 C13 124.1(6) . . ?
N2 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
N2 C15 C16 123.6(5) . . ?
N2 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C12 118.6(5) . . ?
C15 C16 H16 120.7 . . ?
C12 C16 H16 120.7 . . ?
C18 C17 C21 117.9(5) . . ?
C18 C17 S7 116.4(4) . . ?
C21 C17 S7 125.7(4) . . ?
C17 C18 C19 118.8(5) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N3 C19 C18 124.3(5) . . ?
N3 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
N3 C20 C21 123.5(5) . . ?
N3 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C20 C21 C17 119.1(6) . . ?
C20 C21 H21 120.4 . . ?
C17 C21 H21 120.4 . . ?
C26 C22 C23 117.5(6) . . ?
C26 C22 S8 119.3(6) . . ?
C23 C22 S8 123.2(5) . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
N4 C24 C23 123.9(7) . . ?
N4 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N4 C25 C26 123.6(6) . . ?
N4 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C22 C26 C25 119.3(7) . . ?
C22 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N5 C27 S9 179.3(6) . 2_545 ?
N6 C28 S10 178.8(4) . 2 ?
N7 C29 S11 179.5(7) . 2_545 ?
N8 C30 S12 177.9(5) . 2 ?
C9 N1 C10 117.1(5) . . ?
C9 N1 Cd1 119.8(4) . . ?
C10 N1 Cd1 123.0(4) . . ?
C15 N2 C14 116.6(5) . . ?
C15 N2 Cd1 123.3(3) . 4_575 ?
C14 N2 Cd1 120.0(4) . 4_575 ?
C19 N3 C20 116.3(5) . . ?
C19 N3 Cd2 120.1(4) . . ?
C20 N3 Cd2 122.9(3) . . ?
C24 N4 C25 116.5(5) . . ?
C24 N4 Cd2 120.5(5) . 4_575 ?
C25 N4 Cd2 122.9(3) . 4_575 ?
C27 N5 Cd2 159.5(5) . . ?
C28 N6 Cd1 152.6(4) . . ?
C29 N7 Cd1 147.7(5) . . ?
C30 N8 Cd2 138.7(4) . . ?
C3 S1 C1 94.9(3) . . ?
C4 S2 C1 94.8(3) . . ?
C5 S3 C2 94.7(3) . . ?
C6 S4 C2 94.8(3) . . ?
C3 S5 C7 103.6(3) . . ?
C4 S6 C12 102.1(3) . . ?
C5 S7 C17 102.7(3) . . ?
C6 S8 C22 101.8(3) . . ?
C27 S9 Cd1 94.25(18) 2 . ?
C28 S10 Cd2 94.38(16) 2_545 . ?
C29 S11 Cd2 94.91(18) 2 . ?
C30 S12 Cd1 96.45(18) 2_545 . ?
N6 Cd1 N7 177.90(15) . . ?
N6 Cd1 N2 88.69(14) . 4_676 ?
N7 Cd1 N2 91.36(17) . 4_676 ?
N6 Cd1 N1 89.34(15) . . ?
N7 Cd1 N1 90.57(18) . . ?
N2 Cd1 N1 177.80(14) 4_676 . ?
N6 Cd1 S9 94.90(11) . . ?
N7 Cd1 S9 87.19(12) . . ?
N2 Cd1 S9 91.44(10) 4_676 . ?
N1 Cd1 S9 89.72(11) . . ?
N6 Cd1 S12 88.15(11) . . ?
N7 Cd1 S12 89.75(11) . . ?
N2 Cd1 S12 93.79(11) 4_676 . ?
N1 Cd1 S12 85.15(12) . . ?
S9 Cd1 S12 174.01(5) . . ?
N5 Cd2 N4 88.06(18) . 4_676 ?
N5 Cd2 N8 177.20(17) . . ?
N4 Cd2 N8 89.18(16) 4_676 . ?
N5 Cd2 N3 89.65(17) . . ?
N4 Cd2 N3 175.81(15) 4_676 . ?
N8 Cd2 N3 93.14(15) . . ?
N5 Cd2 S11 86.33(12) . . ?
N4 Cd2 S11 94.49(12) 4_676 . ?
N8 Cd2 S11 93.39(11) . . ?
N3 Cd2 S11 88.86(11) . . ?
N5 Cd2 S10 92.78(11) . . ?
N4 Cd2 S10 86.33(12) 4_676 . ?
N8 Cd2 S10 87.54(11) . . ?
N3 Cd2 S10 90.27(11) . . ?
S11 Cd2 S10 178.76(5) . . ?
Cl1 C31 Cl3 109.5(3) . . ?
Cl1 C31 Cl2 111.5(3) . . ?
Cl3 C31 Cl2 110.2(3) . . ?
Cl1 C31 H31 108.5 . . ?
Cl3 C31 H31 108.5 . . ?
Cl2 C31 H31 108.5 . . ?
Cl4 C32 Cl5 119.0(5) . . ?
Cl4 C32 Cl6 103.0(4) . . ?
Cl5 C32 Cl6 108.8(5) . . ?
Cl4 C32 H32 108.5 . . ?
Cl5 C32 H32 108.5 . . ?
Cl6 C32 H32 108.5 . . ?
Cl4 C32B Cl5B 115.7(5) . . ?
Cl4 C32B Cl6B 108.7(5) . . ?
Cl5B C32B Cl6B 112.3(5) . . ?
Cl4 C32B H32B 106.5 . . ?
Cl5B C32B H32B 106.5 . . ?
Cl6B C32B H32B 106.5 . . ?

_refine_diff_density_max         1.543
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_CP10
_database_code_depnum_ccdc_archive 'CCDC 1917171'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-08-15 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            'C28 H16 Fe N6 S10'
_chemical_formula_weight         812.92

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   13.1578(5)
_cell_length_b                   33.0511(13)
_cell_length_c                   40.2845(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17518.9(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      29.19

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             6592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.966
_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            83057
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_max         30.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6478
_reflns_number_gt                5434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_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          
;
One DMF and two water molecules were treated
as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.072 0.125 0.125 768 192 ' '
2 0.317 -0.125 0.375 768 192 ' '
3 0.572 0.125 0.625 768 192 ' '
4 0.817 -0.125 0.875 767 192 ' '
5 -0.074 0.375 0.375 767 192 ' '
6 0.426 0.375 0.875 767 192 ' '
7 0.571 0.625 0.125 765 192 ' '
8 1.071 0.625 0.625 765 192 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 1 1.741
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_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)+(0.0387P)²+36.8048P] 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         6478
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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_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 0.14822(11) 0.60698(4) 0.16840(4) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.27842(12) 0.55243(4) 0.18368(4) 0.0293(3) Uani 1 1 d . . . . .
C3 C 0.18835(12) 0.53357(4) 0.18377(4) 0.0279(3) Uani 1 1 d . . . . .
C4 C 0.21900(11) 0.45680(4) 0.15998(4) 0.0260(3) Uani 1 1 d . . . . .
C5 C 0.26235(12) 0.47505(4) 0.13257(4) 0.0285(3) Uani 1 1 d . . . . .
H5 H 0.265569 0.503696 0.130951 0.034 Uiso 1 1 calc R U . . .
C6 C 0.30082(12) 0.45103(4) 0.10764(4) 0.0279(3) Uani 1 1 d . . . . .
H6 H 0.330834 0.463962 0.088998 0.033 Uiso 1 1 calc R U . . .
C7 C 0.21496(13) 0.41473(5) 0.16081(4) 0.0310(3) Uani 1 1 d . . . . .
H7 H 0.185123 0.401078 0.179129 0.037 Uiso 1 1 calc R U . . .
C8 C 0.25506(12) 0.39323(4) 0.13455(4) 0.0301(3) Uani 1 1 d . . . . .
H8 H 0.251653 0.364534 0.135301 0.036 Uiso 1 1 calc R U . . .
C9 C 0.58355(14) 0.55969(6) 0.26301(5) 0.0453(5) Uani 1 1 d . . . . .
H9 H 0.646726 0.549632 0.270897 0.054 Uiso 1 1 calc R U . . .
C10 C 0.53899(15) 0.54012(6) 0.23657(5) 0.0473(5) Uani 1 1 d . . . . .
H10 H 0.571387 0.517545 0.226521 0.057 Uiso 1 1 calc R U . . .
C11 C 0.44659(12) 0.55379(5) 0.22491(4) 0.0291(3) Uani 1 1 d . . . . .
C12 C 0.40298(12) 0.58653(5) 0.24070(4) 0.0329(3) Uani 1 1 d . . . . .
H12 H 0.338705 0.596585 0.233816 0.039 Uiso 1 1 calc R U . . .
C13 C 0.45454(12) 0.60437(5) 0.26666(4) 0.0316(3) Uani 1 1 d . . . . .
H13 H 0.424287 0.627217 0.277011 0.038 Uiso 1 1 calc R U . . .
C14 C 0.56938(13) 0.43431(5) 0.07330(4) 0.0314(3) Uani 1 1 d . . . . .
N1 N 0.29847(9) 0.41051(4) 0.10808(3) 0.0250(2) Uani 1 1 d . . . . .
N2 N 0.54406(10) 0.59170(4) 0.27821(3) 0.0274(3) Uani 1 1 d . . . . .
N3 N 0.49275(10) 0.41771(4) 0.07052(3) 0.0306(3) Uani 1 1 d . . . . .
S1 S 0.08306(3) 0.56072(2) 0.16965(2) 0.03100(9) Uani 1 1 d . . . . .
S2 S 0.28052(3) 0.60171(2) 0.16714(2) 0.03136(9) Uani 1 1 d . . . . .
S3 S 0.39297(3) 0.52734(2) 0.19124(2) 0.03979(11) Uani 1 1 d . . . . .
S4 S 0.16728(3) 0.48285(2) 0.19435(2) 0.03322(9) Uani 1 1 d . . . . .
S5 S 0.67840(4) 0.45683(2) 0.07655(2) 0.0686(2) Uani 1 1 d . . . . .
Fe1 Fe 0.375000 0.375000 0.06879(2) 0.02141(7) 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 C1 1.339(3) 14_455 ?
C1 S2 1.7503(15) . ?
C1 S1 1.7535(16) . ?
C2 C3 1.339(2) . ?
C2 S3 1.7471(15) . ?
C2 S2 1.7600(16) . ?
C3 S1 1.7459(15) . ?
C3 S4 1.7516(16) . ?
C4 C5 1.381(2) . ?
C4 C7 1.392(2) . ?
C4 S4 1.7670(15) . ?
C5 C6 1.377(2) . ?
C5 H5 0.9500 . ?
C6 N1 1.3397(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(2) . ?
C7 H7 0.9500 . ?
C8 N1 1.3377(19) . ?
C8 H8 0.9500 . ?
C9 N2 1.328(2) . ?
C9 C10 1.377(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(2) . ?
C11 S3 1.7614(16) . ?
C12 C13 1.379(2) . ?
C12 H12 0.9500 . ?
C13 N2 1.334(2) . ?
C13 H13 0.9500 . ?
C14 N3 1.153(2) . ?
C14 S5 1.6214(17) . ?
N1 Fe1 2.2126(12) . ?
N2 Fe1 2.2402(13) 19_666 ?
N3 Fe1 2.0971(13) . ?

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
C1 C1 S2 122.84(17) 14_455 . ?
C1 C1 S1 123.55(16) 14_455 . ?
S2 C1 S1 113.60(8) . . ?
C3 C2 S3 122.82(12) . . ?
C3 C2 S2 116.48(11) . . ?
S3 C2 S2 119.45(10) . . ?
C2 C3 S1 117.52(12) . . ?
C2 C3 S4 125.89(12) . . ?
S1 C3 S4 116.46(9) . . ?
C5 C4 C7 118.11(13) . . ?
C5 C4 S4 124.94(11) . . ?
C7 C4 S4 116.95(12) . . ?
C6 C5 C4 118.89(13) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C6 C5 123.94(14) . . ?
N1 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C8 C7 C4 118.79(14) . . ?
C8 C7 H7 120.6 . . ?
C4 C7 H7 120.6 . . ?
N1 C8 C7 123.69(14) . . ?
N1 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N2 C9 C10 124.34(16) . . ?
N2 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 119.00(15) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 117.80(15) . . ?
C10 C11 S3 116.91(12) . . ?
C12 C11 S3 125.28(12) . . ?
C13 C12 C11 118.69(14) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
N2 C13 C12 124.38(14) . . ?
N2 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
N3 C14 S5 178.55(18) . . ?
C8 N1 C6 116.56(13) . . ?
C8 N1 Fe1 122.55(10) . . ?
C6 N1 Fe1 120.68(10) . . ?
C9 N2 C13 115.77(14) . . ?
C9 N2 Fe1 122.81(11) . 19_666 ?
C13 N2 Fe1 121.33(10) . 19_666 ?
C14 N3 Fe1 165.77(13) . . ?
C3 S1 C1 93.99(7) . . ?
C1 S2 C2 93.75(7) . . ?
C2 S3 C11 104.13(7) . . ?
C3 S4 C4 102.39(7) . . ?
N3 Fe1 N3 176.20(8) . 2 ?
N3 Fe1 N1 87.45(5) . . ?
N3 Fe1 N1 89.83(5) 2 . ?
N3 Fe1 N1 89.83(5) . 2 ?
N3 Fe1 N1 87.45(5) 2 2 ?
N1 Fe1 N1 88.67(6) . 2 ?
N3 Fe1 N2 92.57(5) . 27_565 ?
N3 Fe1 N2 90.21(5) 2 27_565 ?
N1 Fe1 N2 92.58(5) . 27_565 ?
N1 Fe1 N2 177.35(5) 2 27_565 ?
N3 Fe1 N2 90.21(5) . 24_655 ?
N3 Fe1 N2 92.56(5) 2 24_655 ?
N1 Fe1 N2 177.35(5) . 24_655 ?
N1 Fe1 N2 92.58(5) 2 24_655 ?
N2 Fe1 N2 86.27(7) 27_565 24_655 ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_CP9
_database_code_depnum_ccdc_archive 'CCDC 1917170'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-08-15 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            'C28 H16 Mn N6 S10'
_chemical_formula_weight         812.01

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   13.2346(9)
_cell_length_b                   32.997(2)
_cell_length_c                   40.420(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17651(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3201
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.12

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             6576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.975
_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            29746
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         2.244
_diffrn_reflns_theta_max         30.062
_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             6472
_reflns_number_gt                3620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_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          
;
One CHCl3 and water molecule have been treated
as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON..
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.058 0.125 0.125 772 270 ' '
2 0.558 0.125 0.625 772 270 ' '
3 0.941 0.376 0.375 767 270 ' '
4 0.441 0.376 0.875 767 270 ' '
5 0.558 0.626 0.125 767 270 ' '
6 0.058 0.626 0.625 767 270 ' '
7 0.442 0.875 0.375 763 269 ' '
8 0.942 0.875 0.875 763 269 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_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)+(0.1024P)²] 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         6472
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1989
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.1482(3) 0.60668(11) 0.16905(9) 0.0420(9) Uani 1 1 d . . . . .
C2 C 0.2761(3) 0.55198(11) 0.18509(10) 0.0456(9) Uani 1 1 d . . . . .
C3 C 0.1864(3) 0.53294(11) 0.18470(10) 0.0440(9) Uani 1 1 d . . . . .
C4 C 0.2182(3) 0.45629(11) 0.16069(9) 0.0399(8) Uani 1 1 d . . . . .
C5 C 0.2135(3) 0.41410(11) 0.16116(9) 0.0411(8) Uani 1 1 d . . . . .
H5 H 0.183349 0.400262 0.179253 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2535(3) 0.39276(10) 0.13481(9) 0.0414(9) Uani 1 1 d . . . . .
H6 H 0.249004 0.364028 0.135086 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2610(3) 0.47459(11) 0.13373(9) 0.0418(9) Uani 1 1 d . . . . .
H7 H 0.263091 0.503301 0.132132 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3010(3) 0.45076(10) 0.10885(9) 0.0392(8) Uani 1 1 d . . . . .
H8 H 0.332314 0.463934 0.090631 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4439(3) 0.55382(11) 0.22678(10) 0.0429(9) Uani 1 1 d . . . . .
C10 C 0.5332(4) 0.53865(13) 0.23913(11) 0.0610(13) Uani 1 1 d . . . . .
H10 H 0.562459 0.514931 0.229864 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5794(3) 0.55817(13) 0.26494(11) 0.0552(11) Uani 1 1 d . . . . .
H11 H 0.640351 0.546958 0.273337 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4576(3) 0.60572(12) 0.26655(10) 0.0463(9) Uani 1 1 d . . . . .
H12 H 0.430455 0.629801 0.275896 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4046(3) 0.58772(12) 0.24121(11) 0.0500(10) Uani 1 1 d . . . . .
H13 H 0.342053 0.598655 0.233921 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4325(3) 0.68534(11) 0.32330(10) 0.0440(9) Uani 1 1 d . . . . .
N2 N 0.5446(2) 0.59171(9) 0.27897(7) 0.0383(7) Uani 1 1 d . . . . .
N3 N 0.5070(2) 0.66881(9) 0.32134(8) 0.0426(7) Uani 1 1 d . . . . .
S5 S 0.32394(11) 0.70841(5) 0.32637(5) 0.0878(5) Uani 1 1 d . . . . .
N1 N 0.2983(2) 0.41058(8) 0.10892(7) 0.0356(7) Uani 1 1 d . . . . .
S1 S 0.08270(8) 0.56058(3) 0.17004(3) 0.0477(3) Uani 1 1 d . . . . .
S2 S 0.27991(8) 0.60159(3) 0.16856(3) 0.0483(3) Uani 1 1 d . . . . .
S3 S 0.38948(9) 0.52662(3) 0.19355(3) 0.0569(3) Uani 1 1 d . . . . .
S4 S 0.16479(9) 0.48223(3) 0.19493(3) 0.0508(3) Uani 1 1 d . . . . .
Mn1 Mn 0.625000 0.625000 0.31952(2) 0.02715(18) 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 C1 1.356(7) 14_455 ?
C1 S2 1.751(4) . ?
C1 S1 1.752(4) . ?
C2 C3 1.344(6) . ?
C2 S3 1.751(4) . ?
C2 S2 1.769(4) . ?
C3 S4 1.747(4) . ?
C3 S1 1.751(4) . ?
C4 C7 1.368(5) . ?
C4 C5 1.394(5) . ?
C4 S4 1.774(4) . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 N1 1.339(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 N1 1.326(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.365(5) . ?
C9 C10 1.377(6) . ?
C9 S3 1.769(4) . ?
C10 C11 1.370(6) . ?
C10 H10 0.9500 . ?
C11 N2 1.326(5) . ?
C11 H11 0.9500 . ?
C12 N2 1.339(5) . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N3 1.129(5) . ?
C14 S5 1.631(4) . ?
N2 Mn1 2.242(3) . ?
N3 Mn1 2.130(3) . ?
N1 Mn1 2.224(3) 27_565 ?

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
C1 C1 S2 122.5(4) 14_455 . ?
C1 C1 S1 123.3(4) 14_455 . ?
S2 C1 S1 114.2(2) . . ?
C3 C2 S3 122.4(3) . . ?
C3 C2 S2 117.0(3) . . ?
S3 C2 S2 119.4(3) . . ?
C2 C3 S4 126.1(3) . . ?
C2 C3 S1 116.9(3) . . ?
S4 C3 S1 116.8(2) . . ?
C7 C4 C5 118.0(3) . . ?
C7 C4 S4 125.0(3) . . ?
C5 C4 S4 117.0(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C6 C5 123.2(3) . . ?
N1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C4 C7 C8 119.1(3) . . ?
C4 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N1 C8 C7 123.8(3) . . ?
N1 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C13 C9 C10 118.0(4) . . ?
C13 C9 S3 125.8(3) . . ?
C10 C9 S3 116.1(3) . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N2 C11 C10 124.3(4) . . ?
N2 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
N2 C12 C13 124.6(4) . . ?
N2 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C9 C13 C12 118.6(4) . . ?
C9 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N3 C14 S5 178.9(4) . . ?
C11 N2 C12 115.3(3) . . ?
C11 N2 Mn1 123.8(3) . . ?
C12 N2 Mn1 120.9(2) . . ?
C14 N3 Mn1 166.0(3) . . ?
C8 N1 C6 116.9(3) . . ?
C8 N1 Mn1 120.9(2) . 27_565 ?
C6 N1 Mn1 122.0(2) . 27_565 ?
C3 S1 C1 94.13(19) . . ?
C1 S2 C2 93.23(19) . . ?
C2 S3 C9 104.75(18) . . ?
C3 S4 C4 102.25(18) . . ?
N3 Mn1 N3 176.04(17) . 14 ?
N3 Mn1 N1 87.22(11) . 20_666 ?
N3 Mn1 N1 89.94(12) 14 20_666 ?
N3 Mn1 N1 89.94(12) . 19_666 ?
N3 Mn1 N1 87.22(11) 14 19_666 ?
N1 Mn1 N1 88.52(15) 20_666 19_666 ?
N3 Mn1 N2 92.34(12) . 14 ?
N3 Mn1 N2 90.55(12) 14 14 ?
N1 Mn1 N2 92.76(11) 20_666 14 ?
N1 Mn1 N2 177.43(10) 19_666 14 ?
N3 Mn1 N2 90.55(12) . . ?
N3 Mn1 N2 92.34(12) 14 . ?
N1 Mn1 N2 177.44(10) 20_666 . ?
N1 Mn1 N2 92.76(11) 19_666 . ?
N2 Mn1 N2 86.05(16) 14 . ?

_refine_diff_density_max         1.301
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_CP11
_database_code_depnum_ccdc_archive 'CCDC 1917172'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-08-15 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            'C28 H16 Co N6 S10'
_chemical_formula_weight         816.00

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   13.1462(8)
_cell_length_b                   33.0327(17)
_cell_length_c                   40.021(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17379.5(18)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6287
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.26

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             6608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.900
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.955
_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            39169
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         1.743
_diffrn_reflns_theta_max         30.085
_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             6375
_reflns_number_gt                4149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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



_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          
;
One DMF and two water molecule have been treated
 as a diffuse contribution to the overall scattering
 without specific atom positions by SQUEEZE/PLATON. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.556 0.125 0.125 755 189 ' '
2 1.056 0.125 0.625 755 189 ' '
3 0.442 0.375 0.375 754 189 ' '
4 -0.058 0.375 0.875 754 189 ' '
5 1.056 0.625 0.125 754 189 ' '
6 0.556 0.625 0.625 754 189 ' '
7 -0.058 0.875 0.375 753 189 ' '
8 0.442 0.875 0.875 753 189 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_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)+(0.0737P)²+17.2288P] 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         6375
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.6484(2) 0.60705(8) 0.16833(7) 0.0347(6) Uani 1 1 d . . . . .
C2 C 0.6893(2) 0.53342(9) 0.18375(7) 0.0373(6) Uani 1 1 d . . . . .
C3 C 0.7796(2) 0.55236(8) 0.18340(7) 0.0383(6) Uani 1 1 d . . . . .
C4 C 0.7202(2) 0.45635(8) 0.15946(7) 0.0346(6) Uani 1 1 d . . . . .
C5 C 0.7161(2) 0.41452(8) 0.16052(7) 0.0399(7) Uani 1 1 d . . . . .
H5 H 0.686210 0.400964 0.179010 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7564(2) 0.39291(8) 0.13413(7) 0.0374(6) Uani 1 1 d . . . . .
H6 H 0.753062 0.364201 0.135026 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8021(2) 0.45068(8) 0.10711(7) 0.0360(6) Uani 1 1 d . . . . .
H7 H 0.832458 0.463813 0.088494 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7634(2) 0.47432(8) 0.13207(7) 0.0369(6) Uani 1 1 d . . . . .
H8 H 0.766363 0.502984 0.130434 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9478(2) 0.55396(8) 0.22525(7) 0.0381(6) Uani 1 1 d . . . . .
C10 C 1.0417(3) 0.54106(11) 0.23654(10) 0.0632(11) Uani 1 1 d . . . . .
H10 H 1.075180 0.518901 0.226133 0.076 Uiso 1 1 calc R U . . .
C11 C 0.9036(2) 0.58631(10) 0.24130(8) 0.0458(7) Uani 1 1 d . . . . .
H11 H 0.838687 0.596089 0.234663 0.055 Uiso 1 1 calc R U . . .
C12 C 1.0860(3) 0.56074(11) 0.26300(9) 0.0573(10) Uani 1 1 d . . . . .
H12 H 1.150134 0.551130 0.270498 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9559(2) 0.60416(10) 0.26726(8) 0.0441(7) Uani 1 1 d . . . . .
H13 H 0.925523 0.626912 0.277801 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6818(2) 0.31619(9) 0.07336(8) 0.0401(7) Uani 1 1 d . . . . .
N1 N 0.79993(16) 0.40999(6) 0.10728(6) 0.0307(5) Uani 1 1 d . . . . .
N2 N 1.04646(17) 0.59175(7) 0.27870(6) 0.0329(5) Uani 1 1 d . . . . .
N3 N 0.75796(18) 0.33297(7) 0.07037(6) 0.0360(5) Uani 1 1 d . . . . .
S1 S 0.58327(6) 0.56059(2) 0.16963(2) 0.04102(19) Uani 1 1 d . . . . .
S2 S 0.78113(6) 0.60185(2) 0.16729(2) 0.04089(19) Uani 1 1 d . . . . .
S3 S 0.66827(6) 0.48254(2) 0.19426(2) 0.0435(2) Uani 1 1 d . . . . .
S4 S 0.89426(6) 0.52734(3) 0.19131(2) 0.0508(2) Uani 1 1 d . . . . .
S5 S 0.57247(8) 0.29330(4) 0.07618(3) 0.0799(4) Uani 1 1 d . . . . .
Co1 Co 0.875000 0.375000 0.06878(2) 0.02714(14) 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 C1 1.336(5) 14 ?
C1 S2 1.753(3) . ?
C1 S1 1.758(3) . ?
C2 C3 1.343(4) . ?
C2 S1 1.751(3) . ?
C2 S3 1.754(3) . ?
C3 S4 1.747(3) . ?
C3 S2 1.758(3) . ?
C4 C8 1.370(4) . ?
C4 C5 1.383(4) . ?
C4 S3 1.776(3) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 N1 1.342(4) . ?
C6 H6 0.9500 . ?
C7 N1 1.344(3) . ?
C7 C8 1.366(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C11 1.376(4) . ?
C9 C10 1.382(4) . ?
C9 S4 1.765(3) . ?
C10 C12 1.372(5) . ?
C10 H10 0.9500 . ?
C11 C13 1.378(4) . ?
C11 H11 0.9500 . ?
C12 N2 1.309(4) . ?
C12 H12 0.9500 . ?
C13 N2 1.340(4) . ?
C13 H13 0.9500 . ?
C14 N3 1.151(4) . ?
C14 S5 1.627(3) . ?
N1 Co1 2.164(2) . ?
N2 Co1 2.201(2) 19_666 ?
N3 Co1 2.073(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
C1 C1 S2 123.0(3) 14 . ?
C1 C1 S1 123.4(3) 14 . ?
S2 C1 S1 113.58(15) . . ?
C3 C2 S1 117.5(2) . . ?
C3 C2 S3 126.0(2) . . ?
S1 C2 S3 116.31(17) . . ?
C2 C3 S4 122.7(2) . . ?
C2 C3 S2 116.6(2) . . ?
S4 C3 S2 119.78(18) . . ?
C8 C4 C5 118.3(3) . . ?
C8 C4 S3 125.2(2) . . ?
C5 C4 S3 116.6(2) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N1 C6 C5 124.0(3) . . ?
N1 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
N1 C7 C8 124.0(3) . . ?
N1 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
C7 C8 C4 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C4 C8 H8 120.3 . . ?
C11 C9 C10 117.7(3) . . ?
C11 C9 S4 125.3(2) . . ?
C10 C9 S4 117.0(2) . . ?
C12 C10 C9 119.0(3) . . ?
C12 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C9 C11 C13 118.2(3) . . ?
C9 C11 H11 120.9 . . ?
C13 C11 H11 120.9 . . ?
N2 C12 C10 125.0(3) . . ?
N2 C12 H12 117.5 . . ?
C10 C12 H12 117.5 . . ?
N2 C13 C11 124.8(3) . . ?
N2 C13 H13 117.6 . . ?
C11 C13 H13 117.6 . . ?
N3 C14 S5 177.7(3) . . ?
C6 N1 C7 115.7(2) . . ?
C6 N1 Co1 122.68(17) . . ?
C7 N1 Co1 121.38(18) . . ?
C12 N2 C13 115.3(2) . . ?
C12 N2 Co1 123.7(2) . 19_666 ?
C13 N2 Co1 120.89(18) . 19_666 ?
C14 N3 Co1 166.3(2) . . ?
C2 S1 C1 93.98(13) . . ?
C1 S2 C3 94.09(14) . . ?
C2 S3 C4 102.59(13) . . ?
C3 S4 C9 104.34(13) . . ?
N3 Co1 N3 176.47(13) . 2_655 ?
N3 Co1 N1 89.84(9) . . ?
N3 Co1 N1 87.64(9) 2_655 . ?
N3 Co1 N1 87.64(9) . 2_655 ?
N3 Co1 N1 89.85(9) 2_655 2_655 ?
N1 Co1 N1 89.22(11) . 2_655 ?
N3 Co1 N2 90.48(9) . 27_565 ?
N3 Co1 N2 92.09(9) 2_655 27_565 ?
N1 Co1 N2 92.20(8) . 27_565 ?
N1 Co1 N2 177.65(8) 2_655 27_565 ?
N3 Co1 N2 92.09(9) . 24_755 ?
N3 Co1 N2 90.49(9) 2_655 24_755 ?
N1 Co1 N2 177.65(8) . 24_755 ?
N1 Co1 N2 92.20(8) 2_655 24_755 ?
N2 Co1 N2 86.45(12) 27_565 24_755 ?

_refine_diff_density_max         0.913
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_CP8
_database_code_depnum_ccdc_archive 'CCDC 1917169'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H17 Cd Cl3 N6 S10'
_chemical_formula_weight         988.83

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'

_cell_length_a                   13.5247(8)
_cell_length_b                   33.182(4)
_cell_length_c                   41.083(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18437(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      23.56

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             7872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.128
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.935
_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            155710
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4641
_reflns_number_gt                3554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_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          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.625 0.125 -0.013 133 46 ' '
2 0.625 0.125 0.263 133 46 ' '
3 0.125 0.125 0.487 133 46 ' '
4 0.125 0.125 0.763 133 46 ' '
5 0.875 0.375 0.013 133 46 ' '
6 0.375 0.375 0.237 133 46 ' '
7 0.375 0.375 0.513 133 46 ' '
8 0.875 0.375 0.737 133 46 ' '
9 0.125 0.625 -0.013 133 46 ' '
10 0.125 0.625 0.263 133 46 ' '
11 0.625 0.625 0.487 133 46 ' '
12 0.625 0.625 0.763 133 46 ' '
13 0.375 0.875 0.013 133 46 ' '
14 0.875 0.875 0.237 133 46 ' '
15 0.875 0.875 0.513 133 46 ' '
16 0.375 0.875 0.737 133 46 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_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)+(0.1195P)²+156.6802P] 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         4641
_refine_ls_number_parameters     275
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.2033
_refine_ls_wR_factor_gt          0.1813
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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 0.8522(4) 0.89299(19) 0.33077(13) 0.0502(13) Uani 1 1 d . . . . .
C2 C 0.8154(5) 0.96644(19) 0.31556(14) 0.0538(14) Uani 1 1 d . . . . .
C3 C 0.7266(5) 0.94750(19) 0.31481(15) 0.0545(14) Uani 1 1 d . . . . .
C4 C 0.7851(4) 1.04308(16) 0.33907(13) 0.0461(12) Uani 1 1 d . . . . .
C5 C 0.7407(4) 1.02417(16) 0.36563(13) 0.0479(12) Uani 1 1 d . . . . .
H5 H 0.7370 0.9956 0.3669 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7024(4) 1.04812(16) 0.39009(13) 0.0481(12) Uani 1 1 d . . . . .
H6 H 0.6718 1.0353 0.4082 0.058 Uiso 1 1 calc R U . . .
C7 C 0.7489(4) 1.10597(17) 0.36429(14) 0.0501(13) Uani 1 1 d . . . . .
H7 H 0.7518 1.1346 0.3637 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7896(5) 1.08450(17) 0.33859(14) 0.0533(14) Uani 1 1 d . . . . .
H8 H 0.8201 1.0982 0.3209 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5620(5) 0.94638(17) 0.27420(13) 0.0510(13) Uani 1 1 d . . . . .
C10 C 0.5999(5) 0.9121(2) 0.25968(16) 0.0611(16) Uani 1 1 d . . . . .
H10 H 0.6610 0.9008 0.2666 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5461(5) 0.89485(19) 0.23488(14) 0.0568(14) Uani 1 1 d . . . . .
H11 H 0.5707 0.8706 0.2256 0.068 Uiso 1 1 calc R U . . .
C12 C 0.4299(5) 0.9423(2) 0.23691(16) 0.0645(17) Uani 1 1 d . . . . .
H12 H 0.3694 0.9530 0.2290 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4758(5) 0.9625(2) 0.26208(15) 0.0610(16) Uani 1 1 d . . . . .
H13 H 0.4489 0.9867 0.2707 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4273(5) 1.06257(19) 0.42766(15) 0.0583(15) Uani 1 1 d . . . . .
N1 N 0.7060(3) 1.08833(13) 0.38964(10) 0.0438(10) Uani 1 1 d . . . . .
N2 N 0.4631(4) 0.90950(14) 0.22305(11) 0.0483(11) Uani 1 1 d . . . . .
N3 N 0.5048(4) 1.07664(16) 0.43007(13) 0.0596(13) Uani 1 1 d . . . . .
S1 S 0.91637(11) 0.93919(5) 0.33015(4) 0.0571(4) Uani 1 1 d . . . . .
S2 S 0.72337(11) 0.89849(5) 0.33126(4) 0.0567(4) Uani 1 1 d . . . . .
S3 S 0.83748(13) 1.01702(5) 0.30550(4) 0.0591(4) Uani 1 1 d . . . . .
S4 S 0.61697(13) 0.97332(5) 0.30678(5) 0.0662(5) Uani 1 1 d . . . . .
S5 S 0.3141(9) 1.0516(4) 0.4358(4) 0.0917(18) Uani 0.295(12) 1 d . . P A 1
S5B S 0.3227(3) 1.03925(18) 0.42025(19) 0.0917(18) Uani 0.705(12) 1 d . . P A 2
Cd1 Cd 0.6250 1.1250 0.43118(2) 0.0409(2) Uani 1 2 d S T P . .
C15 C 0.488(2) 0.9541(9) 0.4244(7) 0.094(3) Uani 0.369(5) 1 d . U P B 3
H15 H 0.4771 0.9830 0.4185 0.113 Uiso 0.369(5) 1 calc R U P B 3
Cl2 Cl 0.5469(8) 0.9640(3) 0.4564(3) 0.106(2) Uani 0.369(5) 1 d . U P B 3
Cl1 Cl 0.5714(6) 0.9454(3) 0.3932(2) 0.098(2) Uani 0.369(5) 1 d . U P B 3
Cl3 Cl 0.3761(11) 0.9384(6) 0.4102(5) 0.095(5) Uani 0.131(5) 1 d . U P B 3
C15B C 0.503(3) 0.9490(10) 0.4323(5) 0.094(3) Uani 0.131(5) 1 d D U P B 4
H15B H 0.4500 0.9698 0.4355 0.113 Uiso 0.131(5) 1 calc R U P B 4
Cl1B Cl 0.5407(18) 0.9589(6) 0.3922(6) 0.088(5) Uani 0.131(5) 1 d D U P B 4
Cl2B Cl 0.5754(15) 0.9555(5) 0.4671(5) 0.072(4) Uani 0.131(5) 1 d D U P B 4
Cl3B Cl 0.4347(6) 0.9041(2) 0.4355(2) 0.116(3) Uani 0.369(5) 1 d D U P B 4


_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 C1 1.344(12) 14_665 ?
C1 S2 1.752(6) . ?
C1 S1 1.762(7) . ?
C2 C3 1.356(9) . ?
C2 S1 1.744(6) . ?
C2 S3 1.754(7) . ?
C3 S4 1.744(6) . ?
C3 S2 1.762(7) . ?
C4 C8 1.376(8) . ?
C4 C5 1.395(8) . ?
C4 S3 1.775(6) . ?
C5 C6 1.382(8) . ?
C5 H5 0.9500 . ?
C6 N1 1.335(7) . ?
C6 H6 0.9500 . ?
C7 N1 1.328(7) . ?
C7 C8 1.388(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C13 1.376(9) . ?
C9 C10 1.384(8) . ?
C9 S4 1.773(6) . ?
C10 C11 1.376(8) . ?
C10 H10 0.9500 . ?
C11 N2 1.317(8) . ?
C11 H11 0.9500 . ?
C12 N2 1.307(8) . ?
C12 C13 1.380(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N3 1.151(8) . ?
C14 S5 1.608(14) . ?
C14 S5B 1.641(8) . ?
N1 Cd1 2.365(4) . ?
N2 Cd1 2.385(4) 19_655 ?
N3 Cd1 2.285(5) . ?
Cd1 N3 2.285(5) 2_675 ?
Cd1 N1 2.365(4) 2_675 ?
Cd1 N2 2.385(4) 23_655 ?
Cd1 N2 2.385(4) 28_575 ?
C15 Cl2 1.57(3) . ?
C15 Cl3 1.71(3) . ?
C15 Cl1 1.73(3) . ?
C15 H15 1.0000 . ?
C15B Cl2B 1.752(10) . ?
C15B Cl3B 1.755(10) . ?
C15B Cl1B 1.756(10) . ?
C15B H15B 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
C1 C1 S2 123.3(7) 14_665 . ?
C1 C1 S1 123.2(6) 14_665 . ?
S2 C1 S1 113.5(3) . . ?
C3 C2 S1 117.4(5) . . ?
C3 C2 S3 126.1(5) . . ?
S1 C2 S3 116.4(4) . . ?
C2 C3 S4 122.0(5) . . ?
C2 C3 S2 116.2(5) . . ?
S4 C3 S2 120.3(4) . . ?
C8 C4 C5 118.7(5) . . ?
C8 C4 S3 117.3(4) . . ?
C5 C4 S3 124.1(4) . . ?
C6 C5 C4 118.2(5) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
N1 C6 C5 123.4(5) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
N1 C7 C8 122.9(5) . . ?
N1 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C4 C8 C7 119.0(5) . . ?
C4 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C13 C9 C10 118.5(5) . . ?
C13 C9 S4 115.6(4) . . ?
C10 C9 S4 125.8(5) . . ?
C11 C10 C9 117.7(6) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
N2 C11 C10 124.8(6) . . ?
N2 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
N2 C12 C13 125.2(6) . . ?
N2 C12 H12 117.4 . . ?
C13 C12 H12 117.4 . . ?
C9 C13 C12 117.6(6) . . ?
C9 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
N3 C14 S5 160.0(9) . . ?
N3 C14 S5B 172.6(7) . . ?
C7 N1 C6 117.8(5) . . ?
C7 N1 Cd1 122.8(3) . . ?
C6 N1 Cd1 119.2(4) . . ?
C12 N2 C11 116.0(5) . . ?
C12 N2 Cd1 122.8(4) . 19_655 ?
C11 N2 Cd1 121.0(4) . 19_655 ?
C14 N3 Cd1 159.1(5) . . ?
C2 S1 C1 94.0(3) . . ?
C1 S2 C3 93.8(3) . . ?
C2 S3 C4 102.4(3) . . ?
C3 S4 C9 104.6(3) . . ?
N3 Cd1 N3 177.7(3) . 2_675 ?
N3 Cd1 N1 90.99(18) . 2_675 ?
N3 Cd1 N1 87.35(17) 2_675 2_675 ?
N3 Cd1 N1 87.36(17) . . ?
N3 Cd1 N1 90.99(18) 2_675 . ?
N1 Cd1 N1 87.6(2) 2_675 . ?
N3 Cd1 N2 89.77(18) . 23_655 ?
N3 Cd1 N2 91.88(18) 2_675 23_655 ?
N1 Cd1 N2 92.41(16) 2_675 23_655 ?
N1 Cd1 N2 177.13(16) . 23_655 ?
N3 Cd1 N2 91.88(18) . 28_575 ?
N3 Cd1 N2 89.78(18) 2_675 28_575 ?
N1 Cd1 N2 177.13(16) 2_675 28_575 ?
N1 Cd1 N2 92.41(16) . 28_575 ?
N2 Cd1 N2 87.7(2) 23_655 28_575 ?
Cl2 C15 Cl3 143.0(19) . . ?
Cl2 C15 Cl1 109.0(16) . . ?
Cl3 C15 Cl1 105.9(16) . . ?
Cl2 C15 H15 94.5 . . ?
Cl3 C15 H15 94.5 . . ?
Cl1 C15 H15 94.5 . . ?
Cl2B C15B Cl3B 109.7(13) . . ?
Cl2B C15B Cl1B 125(2) . . ?
Cl3B C15B Cl1B 112.6(15) . . ?
Cl2B C15B H15B 101.8 . . ?
Cl3B C15B H15B 101.8 . . ?
Cl1B C15B H15B 101.8 . . ?

_refine_diff_density_max         1.027
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.145



####################################################################### 
# 
# 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 1917165'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H43 Cd2 Cl15 I4 N10 S16'
_chemical_formula_weight         2693.16

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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+2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+5/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-2, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x-3/2, -y+1/2, z-1/2'

_cell_length_a                   31.6596(13)
_cell_length_b                   17.1527(6)
_cell_length_c                   21.3471(9)
_cell_angle_alpha                90
_cell_angle_beta                 126.101(3)
_cell_angle_gamma                90
_cell_volume                     9366.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9714
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.53

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_F_000             5192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.600
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.902
_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            179490
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.526
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9501
_reflns_number_gt                7702
_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)+(0.0737P)²+93.8654P] 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         9501
_refine_ls_number_parameters     582
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.068
_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_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 0.0723(2) 0.9819(4) 0.5932(3) 0.0427(13) Uani 1 1 d . . . . .
C2 C 0.0519(2) 0.9115(4) 0.5681(3) 0.0452(14) Uani 1 1 d . . . . .
C3 C 0.1189(2) 1.1034(4) 0.6782(3) 0.0395(13) Uani 1 1 d . . . . .
C4 C 0.1192(2) 1.1135(3) 0.6164(3) 0.0385(12) Uani 1 1 d . . . . .
C5 C 0.0100(2) 0.7765(4) 0.5504(3) 0.0415(13) Uani 1 1 d . . . . .
C6 C 0.0093(2) 0.7857(4) 0.4873(3) 0.0400(13) Uani 1 1 d . . . . .
C7 C 0.1893(2) 1.1230(3) 0.8354(3) 0.0403(13) Uani 1 1 d . . . . .
C8 C 0.2148(2) 1.0575(4) 0.8372(3) 0.0476(15) Uani 1 1 d . . . . .
H8 H 0.2060 1.0347 0.7904 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2532(2) 1.0254(4) 0.9076(3) 0.0451(14) Uani 1 1 d . . . . .
H9 H 0.2696 0.9789 0.9077 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2434(3) 1.1188(4) 0.9731(4) 0.0527(17) Uani 1 1 d . . . . .
H10 H 0.2535 1.1409 1.0209 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2034(3) 1.1537(4) 0.9050(4) 0.0543(17) Uani 1 1 d . . . . .
H11 H 0.1858 1.1980 0.9061 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1976(2) 1.1421(3) 0.6030(3) 0.0353(12) Uani 1 1 d . . . . .
C13 C 0.2198(3) 1.1787(4) 0.5722(4) 0.0535(17) Uani 1 1 d . . . . .
H13 H 0.2091 1.2298 0.5513 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2579(3) 1.1409(4) 0.5718(5) 0.0573(18) Uani 1 1 d . . . . .
H14 H 0.2732 1.1672 0.5505 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2535(2) 1.0351(3) 0.6310(4) 0.0424(13) Uani 1 1 d . . . . .
H15 H 0.2652 0.9843 0.6522 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2156(2) 1.0688(4) 0.6346(4) 0.0455(14) Uani 1 1 d . . . . .
H16 H 0.2021 1.0422 0.6584 0.055 Uiso 1 1 calc R U . . .
C17 C 0.0264(3) 0.6553(4) 0.6467(4) 0.0557(18) Uani 1 1 d . . . . .
C18 C 0.0208(5) 0.5749(7) 0.6516(6) 0.037(3) Uani 0.456(7) 1 d . . P A 1
H18 H -0.0076 0.5474 0.6085 0.045 Uiso 0.456(7) 1 calc R U P A 1
C19 C 0.0572(5) 0.5360(7) 0.7205(7) 0.041(3) Uani 0.456(7) 1 d . . P A 1
H19 H 0.0527 0.4818 0.7239 0.049 Uiso 0.456(7) 1 calc R U P A 1
C20 C 0.0777(7) 0.6826(11) 0.7027(10) 0.066(2) Uani 0.456(7) 1 d . . P A 1
H20 H 0.0888 0.7306 0.6946 0.079 Uiso 0.456(7) 1 calc R U P A 1
C21 C 0.1113(7) 0.6408(11) 0.7682(10) 0.066(2) Uani 0.456(7) 1 d . . P A 1
H21 H 0.1453 0.6609 0.8056 0.079 Uiso 0.456(7) 1 calc R U P A 1
C18B C 0.0497(5) 0.6001(8) 0.7674(7) 0.053(3) Uani 0.544(7) 1 d . . P A 2
H18B H 0.0439 0.5910 0.8057 0.064 Uiso 0.544(7) 1 calc R U P A 2
C19B C 0.0119(5) 0.6397(8) 0.7010(7) 0.054(3) Uani 0.544(7) 1 d . . P A 2
H19B H -0.0204 0.6557 0.6905 0.064 Uiso 0.544(7) 1 calc R U P A 2
C20B C 0.0717(6) 0.6393(9) 0.6673(9) 0.066(2) Uani 0.544(7) 1 d . . P A 2
H20B H 0.0828 0.6567 0.6369 0.079 Uiso 0.544(7) 1 calc R U P A 2
C21B C 0.1055(6) 0.5964(9) 0.7343(8) 0.066(2) Uani 0.544(7) 1 d . . P A 2
H21B H 0.1386 0.5845 0.7454 0.079 Uiso 0.544(7) 1 calc R U P A 2
C22 C 0.0267(2) 0.6688(4) 0.4152(4) 0.0457(13) Uani 1 1 d . U . . .
C23 C 0.0806(8) 0.6794(10) 0.4748(13) 0.050(3) Uani 0.506(11) 1 d . U P B 1
H23 H 0.0925 0.7177 0.5140 0.060 Uiso 0.506(11) 1 calc R U P B 1
C24 C 0.1142(7) 0.6329(9) 0.4735(11) 0.050(2) Uani 0.506(11) 1 d . U P B 1
H24 H 0.1505 0.6393 0.5131 0.060 Uiso 0.506(11) 1 calc R U P B 1
C25 C 0.0499(5) 0.5567(8) 0.3764(8) 0.046(2) Uani 0.506(11) 1 d . U P B 1
H25 H 0.0395 0.5089 0.3485 0.055 Uiso 0.506(11) 1 calc R U P B 1
C26 C 0.0115(5) 0.6021(8) 0.3707(7) 0.043(2) Uani 0.506(11) 1 d . U P B 1
H26 H -0.0243 0.5875 0.3372 0.052 Uiso 0.506(11) 1 calc R U P B 1
C25B C 0.0509(5) 0.5956(8) 0.3443(8) 0.049(3) Uani 0.494(11) 1 d . U P B 2
H25B H 0.0440 0.5762 0.2974 0.058 Uiso 0.494(11) 1 calc R U P B 2
C26B C 0.0152(5) 0.6427(8) 0.3415(8) 0.046(3) Uani 0.494(11) 1 d . U P B 2
H26B H -0.0160 0.6579 0.2935 0.056 Uiso 0.494(11) 1 calc R U P B 2
N1 N 0.26870(18) 1.0553(3) 0.9750(3) 0.0383(10) Uani 1 1 d . . . . .
N2 N 0.27462(18) 1.0686(3) 0.5998(3) 0.0381(10) Uani 1 1 d . . . . .
N3 N 0.0988(2) 0.5748(3) 0.4168(3) 0.0489(12) Uani 1 1 d . U . . .
N4 N 0.0979(2) 0.5717(3) 0.7815(3) 0.0542(14) Uani 1 1 d . . . . .
S1 S 0.08551(7) 1.02260(11) 0.67890(9) 0.0509(4) Uani 1 1 d . . . . .
S2 S 0.08475(6) 1.04474(10) 0.54125(8) 0.0463(4) Uani 1 1 d . . . . .
S3 S 0.03655(8) 0.85130(12) 0.61851(10) 0.0595(5) Uani 1 1 d . . . . .
S4 S 0.03524(7) 0.87251(10) 0.48026(9) 0.0498(4) Uani 1 1 d . . . . .
S5 S 0.14099(7) 1.17348(9) 0.75065(8) 0.0490(4) Uani 1 1 d . . . . .
S6 S 0.14757(6) 1.19136(9) 0.60128(10) 0.0458(4) Uani 1 1 d . . . . .
S7 S -0.02358(7) 0.70281(11) 0.56064(10) 0.0598(5) Uani 1 1 d . . . . .
S8 S -0.02364(6) 0.72509(10) 0.40583(9) 0.0498(4) Uani 1 1 d . . . . .
Cd1 Cd 0.33929(2) 0.99792(2) 1.09525(2) 0.03401(12) Uani 1 1 d . . . . .
I1 I 0.35591(2) 0.87348(2) 1.02417(3) 0.05286(14) Uani 1 1 d . . . . .
I2 I 0.35062(2) 1.12757(3) 1.18934(3) 0.05840(15) Uani 1 1 d . . . . .
C27 C 0.2296(4) 0.8072(3) 0.6904(3) 0.103(3) Uani 1 1 d D U . . .
H27 H 0.2677 0.8109 0.7135 0.124 Uiso 0.363(7) 1 calc R U P C 1
H27A H 0.2612 0.8043 0.6904 0.124 Uiso 0.637(7) 1 calc R U P C 2
Cl1B Cl 0.1895(5) 0.8303(8) 0.5884(5) 0.140(2) Uani 0.363(7) 1 d D U P C 1
Cl2B Cl 0.2122(5) 0.8707(6) 0.7357(8) 0.1372(18) Uani 0.363(7) 1 d D U P C 1
Cl3 Cl 0.21089(10) 0.71082(15) 0.69034(16) 0.0954(8) Uani 1 1 d D U . . .
Cl4 Cl 0.1510(6) 0.8163(9) 0.8396(9) 0.134(4) Uani 0.416(8) 1 d D U P D 1
C28 C 0.1216(4) 0.8584(7) 0.8764(9) 0.119(4) Uani 0.584(8) 1 d D U P D 2
H28 H 0.1342 0.8225 0.9212 0.143 Uiso 0.584(8) 1 calc R U P D 2
Cl5 Cl 0.0555(3) 0.8328(4) 0.8031(3) 0.124(2) Uani 0.584(8) 1 d D U P D 2
C28B C 0.1103(8) 0.8909(8) 0.8339(12) 0.127(5) Uani 0.416(8) 1 d D U P D 1
H28B H 0.0846 0.9145 0.7817 0.153 Uiso 0.416(8) 1 calc R U P D 1
Cl5B Cl 0.0843(3) 0.8334(5) 0.8724(4) 0.109(3) Uani 0.416(8) 1 d D U P D 1
Cl6 Cl 0.1445(6) 0.9557(8) 0.9127(13) 0.130(4) Uani 0.416(8) 1 d D U P D 1
C29 C 0.1405(7) 0.4959(9) 0.6361(9) 0.135(3) Uani 1 1 d . . . . .
C30 C 0.0962(6) 0.4555(9) 0.5954(8) 0.135(3) Uani 1 1 d . . . . .
H30A H 0.0669 0.4910 0.5620 0.203 Uiso 1 1 calc R U . . .
H30B H 0.0909 0.4288 0.6309 0.203 Uiso 1 1 calc R U . . .
H30C H 0.0981 0.4169 0.5633 0.203 Uiso 1 1 calc R U . . .
N5 N 0.1744(5) 0.5403(8) 0.6654(7) 0.135(3) Uani 1 1 d . . . . .
C31 C 0.0079(6) 1.1315(6) 0.7340(9) 0.115(5) Uani 0.5 1 d D U P E -1
H31 H 0.0229 1.1265 0.7040 0.137 Uiso 0.5 1 calc R U P E -1
Cl7 Cl 0.0125(6) 1.0408(4) 0.7739(7) 0.150(4) Uani 0.5 1 d D U P E -1
Cl8 Cl -0.0568(5) 1.1603(7) 0.6699(7) 0.134(3) Uani 0.5 1 d D U P E -1
Cl4A Cl 0.1641(4) 0.8463(6) 0.8487(6) 0.111(2) Uani 0.584(8) 1 d D U P D 2
Cl6A Cl 0.1297(5) 0.9540(7) 0.9116(9) 0.163(4) Uani 0.584(8) 1 d D U P D 2
Cl8A Cl 0.0456(6) 1.1984(7) 0.8075(8) 0.150(4) Uani 0.5 1 d D U P E -1
Cl2C Cl 0.2503(3) 0.8501(4) 0.7813(4) 0.1372(18) Uani 0.637(7) 1 d D U P C 2
Cl1C Cl 0.1812(3) 0.8566(4) 0.6059(4) 0.140(2) Uani 0.637(7) 1 d D U P C 2
C23A C 0.0745(8) 0.6569(10) 0.4779(13) 0.050(3) Uani 0.494(11) 1 d . U P B 2
H23A H 0.0861 0.6820 0.5252 0.060 Uiso 0.494(11) 1 calc R U P B 2
C24A C 0.1082(7) 0.6070(9) 0.4747(12) 0.050(2) Uani 0.494(11) 1 d . U P B 2
H24A H 0.1415 0.5973 0.5220 0.060 Uiso 0.494(11) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.325(9) . ?
C1 S2 1.751(6) . ?
C1 S1 1.762(6) . ?
C2 S3 1.754(6) . ?
C2 S4 1.754(6) . ?
C3 C4 1.336(8) . ?
C3 S5 1.746(6) . ?
C3 S1 1.748(6) . ?
C4 S6 1.744(6) . ?
C4 S2 1.758(6) . ?
C5 C6 1.341(8) . ?
C5 S3 1.740(6) . ?
C5 S7 1.747(6) . ?
C6 S8 1.748(6) . ?
C6 S4 1.750(6) . ?
C7 C8 1.371(8) . ?
C7 C11 1.378(8) . ?
C7 S5 1.761(6) . ?
C8 C9 1.374(8) . ?
C8 H8 0.9500 . ?
C9 N1 1.321(7) . ?
C9 H9 0.9500 . ?
C10 N1 1.338(8) . ?
C10 C11 1.382(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.367(9) . ?
C12 C16 1.382(8) . ?
C12 S6 1.777(6) . ?
C13 C14 1.373(10) . ?
C13 H13 0.9500 . ?
C14 N2 1.342(8) . ?
C14 H14 0.9500 . ?
C15 N2 1.321(8) . ?
C15 C16 1.375(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20B 1.257(17) . ?
C17 C18 1.402(14) . ?
C17 C20 1.41(2) . ?
C17 C19B 1.500(15) . ?
C17 S7 1.766(6) . ?
C18 C19 1.393(17) . ?
C18 H18 0.9500 . ?
C19 N4 1.324(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.36(2) . ?
C20 H20 0.9500 . ?
C21 N4 1.34(2) . ?
C21 H21 0.9500 . ?
C18B C19B 1.380(16) . ?
C18B N4 1.455(14) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.390(18) . ?
C20B H20B 0.9500 . ?
C21B N4 1.240(17) . ?
C21B H21B 0.9500 . ?
C22 C23A 1.32(2) . ?
C22 C26 1.380(14) . ?
C22 C23 1.42(2) . ?
C22 C26B 1.459(15) . ?
C22 S8 1.772(6) . ?
C23 C24 1.34(3) . ?
C23 H23 0.9500 . ?
C24 N3 1.414(19) . ?
C24 H24 0.9500 . ?
C25 N3 1.289(13) . ?
C25 C26 1.388(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C25B C26B 1.363(19) . ?
C25B N3 1.434(14) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
N1 Cd1 2.406(4) . ?
N2 Cd1 2.396(5) 6_775 ?
N3 C24A 1.22(2) . ?
N3 Cd1 2.499(5) 4_346 ?
N4 Cd1 2.477(5) 7_567 ?
Cd1 N2 2.396(5) 6_776 ?
Cd1 N4 2.477(5) 7_567 ?
Cd1 N3 2.499(5) 4_356 ?
Cd1 I1 2.8419(6) . ?
Cd1 I2 2.8740(6) . ?
C27 Cl2B 1.751(8) . ?
C27 Cl1C 1.751(7) . ?
C27 Cl3 1.756(7) . ?
C27 Cl2C 1.800(7) . ?
C27 Cl1B 1.803(8) . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
Cl4 C28B 1.768(10) . ?
C28 Cl6A 1.758(9) . ?
C28 Cl4A 1.772(9) . ?
C28 Cl5 1.778(9) . ?
C28 H28 1.0000 . ?
C28B Cl6 1.758(10) . ?
C28B Cl5B 1.766(10) . ?
C28B H28B 1.0000 . ?
C29 N5 1.154(16) . ?
C29 C30 1.329(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Cl8A 1.730(10) . ?
C31 Cl8 1.734(10) . ?
C31 Cl7 1.739(10) . ?
C31 H31 1.0000 . ?
C23A C24A 1.40(3) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?

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 122.9(5) . . ?
C2 C1 S1 122.9(5) . . ?
S2 C1 S1 114.1(4) . . ?
C1 C2 S3 122.2(5) . . ?
C1 C2 S4 123.2(5) . . ?
S3 C2 S4 114.5(4) . . ?
C4 C3 S5 123.6(5) . . ?
C4 C3 S1 117.8(5) . . ?
S5 C3 S1 117.9(3) . . ?
C3 C4 S6 125.9(5) . . ?
C3 C4 S2 117.0(5) . . ?
S6 C4 S2 117.0(3) . . ?
C6 C5 S3 117.8(5) . . ?
C6 C5 S7 124.0(5) . . ?
S3 C5 S7 117.3(4) . . ?
C5 C6 S8 125.2(5) . . ?
C5 C6 S4 117.1(5) . . ?
S8 C6 S4 117.1(3) . . ?
C8 C7 C11 118.1(5) . . ?
C8 C7 S5 124.9(5) . . ?
C11 C7 S5 117.0(5) . . ?
C7 C8 C9 119.2(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 123.8(6) . . ?
N1 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N1 C10 C11 123.1(6) . . ?
N1 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C7 C11 C10 118.9(6) . . ?
C7 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C16 118.2(5) . . ?
C13 C12 S6 118.5(4) . . ?
C16 C12 S6 123.3(5) . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N2 C14 C13 123.3(6) . . ?
N2 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N2 C15 C16 124.3(5) . . ?
N2 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C15 C16 C12 118.5(6) . . ?
C15 C16 H16 120.8 . . ?
C12 C16 H16 120.8 . . ?
C18 C17 C20 113.3(10) . . ?
C20B C17 C19B 119.7(10) . . ?
C20B C17 S7 127.1(9) . . ?
C18 C17 S7 117.1(6) . . ?
C20 C17 S7 127.3(8) . . ?
C19B C17 S7 113.0(7) . . ?
C19 C18 C17 119.2(10) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N4 C19 C18 122.5(11) . . ?
N4 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C17 120.6(17) . . ?
C21 C20 H20 119.7 . . ?
C17 C20 H20 119.7 . . ?
N4 C21 C20 121.9(17) . . ?
N4 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C19B C18B N4 123.1(11) . . ?
C19B C18B H18B 118.5 . . ?
N4 C18B H18B 118.5 . . ?
C18B C19B C17 114.1(11) . . ?
C18B C19B H19B 123.0 . . ?
C17 C19B H19B 123.0 . . ?
C17 C20B C21B 120.2(15) . . ?
C17 C20B H20B 119.9 . . ?
C21B C20B H20B 119.9 . . ?
N4 C21B C20B 128.1(15) . . ?
N4 C21B H21B 115.9 . . ?
C20B C21B H21B 115.9 . . ?
C26 C22 C23 118.1(11) . . ?
C23A C22 C26B 117.1(14) . . ?
C23A C22 S8 128.1(12) . . ?
C26 C22 S8 116.6(6) . . ?
C23 C22 S8 124.0(10) . . ?
C26B C22 S8 114.1(6) . . ?
C24 C23 C22 117.1(16) . . ?
C24 C23 H23 121.5 . . ?
C22 C23 H23 121.5 . . ?
C23 C24 N3 124.0(14) . . ?
C23 C24 H24 118.0 . . ?
N3 C24 H24 118.0 . . ?
N3 C25 C26 124.6(11) . . ?
N3 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C22 C26 C25 118.2(10) . . ?
C22 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C26B C25B N3 121.1(12) . . ?
C26B C25B H25B 119.5 . . ?
N3 C25B H25B 119.5 . . ?
C25B C26B C22 117.4(11) . . ?
C25B C26B H26B 121.3 . . ?
C22 C26B H26B 121.3 . . ?
C9 N1 C10 116.9(5) . . ?
C9 N1 Cd1 121.3(4) . . ?
C10 N1 Cd1 121.9(4) . . ?
C15 N2 C14 116.4(5) . . ?
C15 N2 Cd1 120.7(4) . 6_775 ?
C14 N2 Cd1 122.9(4) . 6_775 ?
C25 N3 C24 114.5(11) . . ?
C24A N3 C25B 117.0(11) . . ?
C24A N3 Cd1 127.3(10) . 4_346 ?
C25 N3 Cd1 120.6(7) . 4_346 ?
C24 N3 Cd1 124.4(9) . 4_346 ?
C25B N3 Cd1 114.5(6) . 4_346 ?
C19 N4 C21 116.4(10) . . ?
C21B N4 C18B 113.5(9) . . ?
C21B N4 Cd1 127.5(8) . 7_567 ?
C19 N4 Cd1 121.9(6) . 7_567 ?
C21 N4 Cd1 119.6(8) . 7_567 ?
C18B N4 Cd1 118.0(6) . 7_567 ?
C3 S1 C1 94.7(3) . . ?
C1 S2 C4 94.8(3) . . ?
C5 S3 C2 95.3(3) . . ?
C6 S4 C2 95.3(3) . . ?
C3 S5 C7 103.0(3) . . ?
C4 S6 C12 100.5(3) . . ?
C5 S7 C17 103.0(3) . . ?
C6 S8 C22 104.0(3) . . ?
N2 Cd1 N1 87.68(17) 6_776 . ?
N2 Cd1 N4 84.13(18) 6_776 7_567 ?
N1 Cd1 N4 171.79(19) . 7_567 ?
N2 Cd1 N3 175.45(17) 6_776 4_356 ?
N1 Cd1 N3 88.06(17) . 4_356 ?
N4 Cd1 N3 100.15(19) 7_567 4_356 ?
N2 Cd1 I1 95.49(11) 6_776 . ?
N1 Cd1 I1 94.89(12) . . ?
N4 Cd1 I1 85.39(14) 7_567 . ?
N3 Cd1 I1 86.46(14) 4_356 . ?
N2 Cd1 I2 95.62(11) 6_776 . ?
N1 Cd1 I2 94.83(11) . . ?
N4 Cd1 I2 86.51(14) 7_567 . ?
N3 Cd1 I2 83.16(14) 4_356 . ?
I1 Cd1 I2 165.51(2) . . ?
Cl2B C27 Cl3 111.7(7) . . ?
Cl1C C27 Cl3 111.4(5) . . ?
Cl1C C27 Cl2C 117.0(6) . . ?
Cl3 C27 Cl2C 107.1(4) . . ?
Cl2B C27 Cl1B 107.6(8) . . ?
Cl3 C27 Cl1B 102.1(6) . . ?
Cl2B C27 H27 111.7 . . ?
Cl3 C27 H27 111.7 . . ?
Cl1B C27 H27 111.7 . . ?
Cl1C C27 H27A 107.0 . . ?
Cl3 C27 H27A 107.0 . . ?
Cl2C C27 H27A 107.0 . . ?
Cl6A C28 Cl4A 107.7(9) . . ?
Cl6A C28 Cl5 114.0(8) . . ?
Cl4A C28 Cl5 114.1(8) . . ?
Cl6A C28 H28 106.9 . . ?
Cl4A C28 H28 106.9 . . ?
Cl5 C28 H28 106.9 . . ?
Cl6 C28B Cl5B 95.7(9) . . ?
Cl6 C28B Cl4 112.3(14) . . ?
Cl5B C28B Cl4 94.8(11) . . ?
Cl6 C28B H28B 116.7 . . ?
Cl5B C28B H28B 116.7 . . ?
Cl4 C28B H28B 116.7 . . ?
N5 C29 C30 170(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl8A C31 Cl8 113.0(10) . . ?
Cl8A C31 Cl7 109.6(10) . . ?
Cl8 C31 Cl7 111.1(12) . . ?
Cl8A C31 H31 107.6 . . ?
Cl8 C31 H31 107.6 . . ?
Cl7 C31 H31 107.6 . . ?
C22 C23A C24A 119.7(18) . . ?
C22 C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
N3 C24A C23A 126.1(16) . . ?
N3 C24A H24A 117.0 . . ?
C23A C24A H24A 117.0 . . ?

_refine_diff_density_max         2.632
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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 1917166'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON '
;University of Strasbourg
France
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H45 Cd2 Cl21 N12 O13 S16'
_chemical_formula_weight         2636.30

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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.5072(8)
_cell_length_b                   18.2272(9)
_cell_length_c                   19.2922(8)
_cell_angle_alpha                70.432(2)
_cell_angle_beta                 63.379(2)
_cell_angle_gamma                65.013(2)
_cell_volume                     4907.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      23.23

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             2616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.406
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.933
_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            187376
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             19113
_reflns_number_gt                14017
_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)+(0.0507P)²+18.4489P] 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         19113
_refine_ls_number_parameters     1173
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.072
_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 0.6097(3) 0.9525(3) 0.4364(3) 0.0230(10) Uani 1 1 d . . . . .
C2 C 0.6554(3) 0.9685(3) 0.4668(3) 0.0250(10) Uani 1 1 d . . . . .
C3 C 0.5475(3) 0.9446(3) 0.3411(3) 0.0235(10) Uani 1 1 d . . . . .
C4 C 0.5414(3) 0.8779(3) 0.3982(3) 0.0235(10) Uani 1 1 d . . . . .
C5 C 0.7656(3) 1.0159(3) 0.4822(3) 0.0288(11) Uani 1 1 d . . . . .
C6 C 0.7567(3) 0.9498(3) 0.5402(3) 0.0275(11) Uani 1 1 d . . . . .
C7 C 0.5958(3) 0.9551(3) 0.1803(3) 0.0252(11) Uani 1 1 d . . . . .
C8 C 0.6843(3) 0.9116(3) 0.1749(3) 0.0334(12) Uani 1 1 d . . . . .
H8 H 0.7000 0.8913 0.2206 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7492(3) 0.8983(3) 0.1015(3) 0.0335(12) Uani 1 1 d . . . . .
H9 H 0.8099 0.8683 0.0982 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6458(3) 0.9678(3) 0.0417(3) 0.0361(13) Uani 1 1 d . . . . .
H10 H 0.6318 0.9877 -0.0049 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5769(3) 0.9844(4) 0.1117(3) 0.0379(13) Uani 1 1 d . . . . .
H11 H 0.5171 1.0155 0.1131 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5798(3) 0.7136(3) 0.4097(3) 0.0250(10) Uani 1 1 d . . . . .
C13 C 0.6677(3) 0.7034(3) 0.3951(3) 0.0310(12) Uani 1 1 d . . . . .
H13 H 0.6867 0.7501 0.3796 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7280(3) 0.6251(3) 0.4032(3) 0.0329(12) Uani 1 1 d . . . . .
H14 H 0.7880 0.6196 0.3944 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6218(3) 0.5670(3) 0.4346(3) 0.0332(12) Uani 1 1 d . . . . .
H15 H 0.6051 0.5195 0.4475 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5568(3) 0.6426(3) 0.4293(3) 0.0299(11) Uani 1 1 d . . . . .
H16 H 0.4971 0.6465 0.4389 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9095(3) 1.0733(3) 0.3750(3) 0.0257(10) Uani 1 1 d . . . . .
C18 C 0.9207(4) 1.0327(3) 0.3202(3) 0.0353(12) Uani 1 1 d . . . . .
H18 H 0.8823 1.0022 0.3323 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9889(3) 1.0377(3) 0.2475(3) 0.0334(12) Uani 1 1 d . . . . .
H19 H 0.9951 1.0111 0.2096 0.040 Uiso 1 1 calc R U . . .
C20 C 1.0354(3) 1.1152(3) 0.2814(3) 0.0299(11) Uani 1 1 d . . . . .
H20 H 1.0757 1.1440 0.2683 0.036 Uiso 1 1 calc R U . . .
C21 C 0.9691(3) 1.1149(3) 0.3547(3) 0.0282(11) Uani 1 1 d . . . . .
H21 H 0.9640 1.1427 0.3911 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8866(3) 0.8257(3) 0.5982(3) 0.0259(11) Uani 1 1 d . . . . .
C23 C 0.9519(3) 0.8135(3) 0.5240(3) 0.0303(11) Uani 1 1 d . . . . .
H23 H 0.9451 0.8524 0.4781 0.036 Uiso 1 1 calc R U . . .
C24 C 1.0267(3) 0.7439(3) 0.5186(3) 0.0304(11) Uani 1 1 d . . . . .
H24 H 1.0711 0.7361 0.4678 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9759(3) 0.6981(3) 0.6512(3) 0.0286(11) Uani 1 1 d . . . . .
H25 H 0.9833 0.6573 0.6959 0.034 Uiso 1 1 calc R U . . .
C26 C 0.8993(3) 0.7653(3) 0.6628(3) 0.0280(11) Uani 1 1 d . . . . .
H26 H 0.8555 0.7707 0.7143 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5746(3) 0.5202(3) 0.0577(3) 0.0253(10) Uani 1 1 d . . . . .
C28 C 0.4863(3) 0.5441(3) 0.0729(3) 0.0252(10) Uani 1 1 d . . . . .
C29 C 0.7429(3) 0.5094(3) 0.0062(3) 0.0264(11) Uani 1 1 d . . . . .
C30 C 0.7337(3) 0.4458(3) 0.0668(3) 0.0255(10) Uani 1 1 d . . . . .
C31 C 0.3169(3) 0.5622(3) 0.1444(3) 0.0262(11) Uani 1 1 d . . . . .
C32 C 0.3205(3) 0.6279(3) 0.0877(3) 0.0256(10) Uani 1 1 d . . . . .
C33 C 0.8377(3) 0.6215(3) -0.0612(3) 0.0269(11) Uani 1 1 d . . . . .
C34 C 0.9124(3) 0.6465(3) -0.1150(3) 0.0320(12) Uani 1 1 d . . . . .
H34 H 0.9618 0.6112 -0.1493 0.038 Uiso 1 1 calc R U . . .
C35 C 0.9140(4) 0.7220(3) -0.1180(3) 0.0324(12) Uani 1 1 d . . . . .
H35 H 0.9659 0.7372 -0.1541 0.039 Uiso 1 1 calc R U . . .
C36 C 0.7741(3) 0.7522(3) -0.0223(3) 0.0316(12) Uani 1 1 d . . . . .
H36 H 0.7248 0.7900 0.0095 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7669(3) 0.6765(3) -0.0138(3) 0.0317(12) Uani 1 1 d . . . . .
H37 H 0.7147 0.6626 0.0237 0.038 Uiso 1 1 calc R U . . .
C38 C 0.8028(3) 0.3827(3) 0.1851(3) 0.0257(11) Uani 1 1 d . . . . .
C39 C 0.7630(4) 0.4588(3) 0.2067(3) 0.0350(13) Uani 1 1 d . . . . .
H39 H 0.7367 0.5056 0.1742 0.042 Uiso 1 1 calc R U . . .
C40 C 0.7617(4) 0.4664(3) 0.2752(3) 0.0363(13) Uani 1 1 d . . . . .
H40 H 0.7345 0.5196 0.2888 0.044 Uiso 1 1 calc R U . . .
C41 C 0.8313(3) 0.3295(3) 0.3047(3) 0.0320(12) Uani 1 1 d . . . . .
H41 H 0.8539 0.2833 0.3398 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8364(3) 0.3158(3) 0.2369(3) 0.0319(12) Uani 1 1 d . . . . .
H42 H 0.8623 0.2618 0.2255 0.038 Uiso 1 1 calc R U . . .
C43 C 0.2127(3) 0.5562(3) 0.3016(3) 0.0277(11) Uani 1 1 d . . . . .
C44 C 0.1309(3) 0.5650(3) 0.3638(3) 0.0330(12) Uani 1 1 d . . . . .
H44 H 0.0798 0.5656 0.3574 0.040 Uiso 1 1 calc R U . . .
C45 C 0.1239(3) 0.5730(3) 0.4349(3) 0.0320(12) Uani 1 1 d . . . . .
H45 H 0.0669 0.5801 0.4767 0.038 Uiso 1 1 calc R U . . .
C46 C 0.2713(3) 0.5646(3) 0.3871(3) 0.0345(13) Uani 1 1 d . . . . .
H46 H 0.3213 0.5644 0.3947 0.041 Uiso 1 1 calc R U . . .
C47 C 0.2833(4) 0.5581(4) 0.3144(3) 0.0369(13) Uani 1 1 d . . . . .
H47 H 0.3399 0.5549 0.2727 0.044 Uiso 1 1 calc R U . . .
C48 C 0.2112(3) 0.7933(3) 0.0831(3) 0.0272(11) Uani 1 1 d . . . . .
C49 C 0.2627(4) 0.8072(3) 0.1111(3) 0.0336(12) Uani 1 1 d . . . . .
H49 H 0.3108 0.7633 0.1245 0.040 Uiso 1 1 calc R U . . .
C50 C 0.2434(4) 0.8862(3) 0.1194(3) 0.0351(12) Uani 1 1 d . . . . .
H50 H 0.2788 0.8954 0.1392 0.042 Uiso 1 1 calc R U . . .
C51 C 0.1281(4) 0.9348(3) 0.0750(4) 0.0401(14) Uani 1 1 d . . . . .
H51 H 0.0801 0.9796 0.0624 0.048 Uiso 1 1 calc R U . . .
C52 C 0.1414(4) 0.8588(3) 0.0653(4) 0.0391(13) Uani 1 1 d . . . . .
H52 H 0.1037 0.8513 0.0469 0.047 Uiso 1 1 calc R U . . .
C53 C 0.9194(4) 0.6168(4) 0.1405(4) 0.0509(16) Uani 1 1 d . . . . .
H53 H 0.9492 0.5794 0.1791 0.061 Uiso 1 1 calc R U . . .
C54 C 0.2263(4) 0.8471(3) 0.3553(4) 0.0417(14) Uani 1 1 d . . . . .
H54 H 0.2270 0.8253 0.4100 0.050 Uiso 1 1 calc R U . . .
C55 C 0.5012(6) 0.7409(5) 0.1913(6) 0.081(3) Uani 1 1 d . . . . .
H55 H 0.4506 0.7583 0.2406 0.097 Uiso 0.699(16) 1 calc R U P A 1
H55A H 0.4422 0.7679 0.2305 0.097 Uiso 0.301(16) 1 calc R U P A 2
C56 C 0.3736(5) 0.2179(4) 0.2024(4) 0.0512(16) Uani 1 1 d . . . . .
H56 H 0.3503 0.1702 0.2236 0.061 Uiso 1 1 calc R U . . .
C57 C 0.9359(3) 0.7815(6) 0.3078(4) 0.0927(17) Uani 1 1 d D U . . .
H57 H 0.9420 0.7222 0.3310 0.111 Uiso 0.530(10) 1 calc R U P B 1
H57A H 0.9329 0.7314 0.3498 0.111 Uiso 0.470(10) 1 calc R U P B 2
C58 C 0.5565(6) 0.3667(5) 0.3349(5) 0.076(2) Uani 1 1 d . . . . .
H58 H 0.5952 0.3644 0.2782 0.091 Uiso 1 1 calc R U . . .
C59 C 0.7538(5) 0.1466(5) 0.1498(4) 0.068(2) Uani 1 1 d . . . . .
H59 H 0.7900 0.1800 0.1052 0.082 Uiso 1 1 calc R U . . .
C60 C 0.8570(6) 0.6520(7) 0.5403(6) 0.109(4) Uani 1 1 d D . . . .
H60A H 0.8585 0.7032 0.5463 0.131 Uiso 1 1 calc R U . . .
H60B H 0.8867 0.6053 0.5742 0.131 Uiso 1 1 calc R U . . .
C61 C 0.7606(7) 0.6564(5) 0.5664(6) 0.097(3) Uani 1 1 d . . . . .
H61A H 0.7325 0.7001 0.5305 0.146 Uiso 1 1 calc R U . . .
H61B H 0.7276 0.6684 0.6200 0.146 Uiso 1 1 calc R U . . .
H61C H 0.7590 0.6036 0.5657 0.146 Uiso 1 1 calc R U . . .
N1 N 0.7318(3) 0.9250(3) 0.0350(2) 0.0290(9) Uani 1 1 d . . . . .
N2 N 0.7070(3) 0.5561(2) 0.4227(2) 0.0284(9) Uani 1 1 d . . . . .
N3 N 1.0470(3) 1.0775(2) 0.2270(2) 0.0282(9) Uani 1 1 d . . . . .
N4 N 1.0408(3) 0.6863(2) 0.5810(2) 0.0274(9) Uani 1 1 d . . . . .
N5 N 0.8460(3) 0.7752(3) -0.0725(2) 0.0300(10) Uani 1 1 d . . . . .
N6 N 0.7966(3) 0.4034(2) 0.3244(2) 0.0291(9) Uani 1 1 d . . . . .
N7 N 0.1936(3) 0.5712(3) 0.4481(2) 0.0276(9) Uani 1 1 d . . . . .
N8 N 0.1770(3) 0.9506(2) 0.1007(3) 0.0307(10) Uani 1 1 d . . . . .
N9 N 1.0172(3) 0.8309(3) -0.0572(3) 0.0312(10) Uani 1 1 d . . . . .
N10 N 0.7090(3) 0.9250(3) -0.1700(2) 0.0305(10) Uani 1 1 d . . . . .
N11 N 0.9543(3) 0.5145(3) 0.3241(3) 0.0370(11) Uani 1 1 d . . . . .
N12 N 0.6991(3) 0.3150(3) 0.5178(3) 0.0320(10) Uani 1 1 d . . . . .
O1 O 1.0374(3) 0.8048(3) -0.1171(3) 0.0636(13) Uani 1 1 d . . . . .
O2 O 0.9408(3) 0.8782(2) -0.0290(2) 0.0455(10) Uani 1 1 d . . . . .
O3 O 1.0735(3) 0.8063(3) -0.0257(3) 0.0511(11) Uani 1 1 d . . . . .
O4 O 0.6372(3) 0.9494(3) -0.1803(3) 0.0590(12) Uani 1 1 d . . . . .
O5 O 0.7691(3) 0.8640(3) -0.1963(2) 0.0456(10) Uani 1 1 d . . . . .
O6 O 0.7219(3) 0.9637(2) -0.1354(2) 0.0402(9) Uani 1 1 d . . . . .
O7 O 0.9180(3) 0.4871(3) 0.3010(3) 0.0530(11) Uani 1 1 d . . . . .
O8 O 0.9320(3) 0.5063(3) 0.3968(2) 0.0598(12) Uani 1 1 d . . . . .
O9 O 0.9978(12) 0.5640(14) 0.2796(7) 0.063(4) Uani 0.66(3) 1 d . . P C 1
O9B O 1.025(2) 0.523(2) 0.2747(17) 0.063(4) Uani 0.34(3) 1 d . . P C 2
O10 O 0.6596(3) 0.3912(2) 0.5102(3) 0.0464(10) Uani 1 1 d . . . . .
O11 O 0.7847(3) 0.2897(2) 0.4897(2) 0.0418(9) Uani 1 1 d . . . . .
O12 O 0.6577(3) 0.2664(3) 0.5507(3) 0.0533(12) Uani 1 1 d . . . . .
O13 O 0.9058(4) 0.6414(4) 0.4590(4) 0.095(2) Uani 1 1 d D . . . .
H13A H 0.9021 0.5994 0.4534 0.143 Uiso 1 1 calc R U . . .
S1 S 0.58287(9) 1.01503(8) 0.35325(8) 0.0297(3) Uani 1 1 d . . . . .
S2 S 0.56624(8) 0.87043(7) 0.47982(7) 0.0270(3) Uani 1 1 d . . . . .
S3 S 0.69487(9) 1.05296(8) 0.42778(8) 0.0318(3) Uani 1 1 d . . . . .
S4 S 0.67650(9) 0.90859(8) 0.55310(8) 0.0304(3) Uani 1 1 d . . . . .
S5 S 0.50169(8) 0.97486(8) 0.26822(7) 0.0306(3) Uani 1 1 d . . . . .
S6 S 0.49372(8) 0.80803(8) 0.40414(8) 0.0310(3) Uani 1 1 d . . . . .
S7 S 0.82726(10) 1.07628(10) 0.47103(8) 0.0422(4) Uani 1 1 d . . . . .
S8 S 0.79569(9) 0.91724(9) 0.61826(8) 0.0356(3) Uani 1 1 d . . . . .
S9 S 0.64798(9) 0.57029(8) -0.02040(8) 0.0322(3) Uani 1 1 d . . . . .
S10 S 0.62918(9) 0.42959(8) 0.11059(8) 0.0318(3) Uani 1 1 d . . . . .
S11 S 0.41985(8) 0.48423(8) 0.14383(7) 0.0295(3) Uani 1 1 d . . . . .
S12 S 0.42755(8) 0.63217(7) 0.02013(7) 0.0276(3) Uani 1 1 d . . . . .
S13 S 0.84726(9) 0.52098(8) -0.05775(9) 0.0373(3) Uani 1 1 d . . . . .
S14 S 0.82111(9) 0.36480(8) 0.09338(8) 0.0339(3) Uani 1 1 d . . . . .
S15 S 0.21650(9) 0.54293(9) 0.21322(8) 0.0330(3) Uani 1 1 d . . . . .
S16 S 0.22453(9) 0.69835(8) 0.06668(9) 0.0330(3) Uani 1 1 d . . . . .
Cl1 Cl 0.98006(16) 0.68290(13) 0.08013(13) 0.0915(8) Uani 1 1 d . . . . .
Cl2 Cl 0.80940(15) 0.67041(14) 0.19370(15) 0.1046(9) Uani 1 1 d . . . . .
Cl3 Cl 0.92060(12) 0.55518(14) 0.08599(12) 0.0737(6) Uani 1 1 d . . . . .
Cl4 Cl 0.30548(12) 0.89938(10) 0.30215(11) 0.0630(5) Uani 1 1 d . . . . .
Cl5 Cl 0.11786(13) 0.91360(12) 0.36110(14) 0.0765(6) Uani 1 1 d . . . . .
Cl6 Cl 0.25516(15) 0.76330(11) 0.31239(11) 0.0682(5) Uani 1 1 d . . . . .
Cl7 Cl 0.4936(6) 0.8212(5) 0.1121(7) 0.155(3) Uani 0.699(16) 1 d . U P A 1
Cl8 Cl 0.6065(4) 0.7177(8) 0.2003(5) 0.127(3) Uani 0.699(16) 1 d . U P A 1
Cl9 Cl 0.4934(4) 0.6595(5) 0.1734(5) 0.113(2) Uani 0.699(16) 1 d . U P A 1
Cl10 Cl 0.28226(12) 0.30982(12) 0.20773(12) 0.0709(5) Uani 1 1 d . . . . .
Cl11 Cl 0.43152(16) 0.21214(15) 0.25945(13) 0.0841(6) Uani 1 1 d . . . . .
Cl12 Cl 0.44696(15) 0.21401(12) 0.10435(11) 0.0763(6) Uani 1 1 d . . . . .
Cl13 Cl 0.9395(5) 0.8041(7) 0.2083(4) 0.1227(19) Uani 0.530(10) 1 d D U P B 1
Cl14 Cl 1.02619(15) 0.80361(15) 0.30149(14) 0.0862(6) Uani 1 1 d D U . . .
Cl15 Cl 0.8350(5) 0.8444(6) 0.3632(5) 0.0922(15) Uani 0.530(10) 1 d D U P B 1
Cl16 Cl 0.61730(14) 0.29584(15) 0.39127(12) 0.0801(6) Uani 1 1 d . . . . .
Cl17 Cl 0.52420(17) 0.46605(16) 0.34979(17) 0.1026(8) Uani 1 1 d . . . . .
Cl18 Cl 0.4600(2) 0.3456(2) 0.3546(2) 0.1401(13) Uani 1 1 d . . . . .
Cl19 Cl 0.7120(2) 0.18658(16) 0.23487(13) 0.0984(8) Uani 1 1 d . . . . .
Cl20 Cl 0.82419(17) 0.04489(16) 0.16218(17) 0.0987(8) Uani 1 1 d . . . . .
Cl21 Cl 0.66778(15) 0.1498(2) 0.12568(14) 0.1048(9) Uani 1 1 d . . . . .
Cd1 Cd 0.84492(2) 0.91019(2) -0.09586(2) 0.02761(10) Uani 1 1 d . . . . .
Cd2 Cd 0.81637(2) 0.42302(2) 0.42932(2) 0.02439(9) Uani 1 1 d . . . . .
Cl7A Cl 0.4967(13) 0.7819(17) 0.0978(12) 0.155(6) Uani 0.301(16) 1 d . U P A 2
Cl8A Cl 0.5787(14) 0.7632(12) 0.1938(11) 0.109(4) Uani 0.301(16) 1 d . U P A 2
Cl9A Cl 0.5158(15) 0.6381(11) 0.2088(16) 0.149(6) Uani 0.301(16) 1 d . U P A 2
Cl Cl 0.9589(6) 0.7515(7) 0.2264(5) 0.1169(19) Uani 0.470(10) 1 d D U P B 2
Cl1A Cl 0.8298(5) 0.8531(6) 0.3382(6) 0.0922(15) Uani 0.470(10) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.340(7) . ?
C1 S2 1.752(5) . ?
C1 S1 1.759(5) . ?
C2 S3 1.753(5) . ?
C2 S4 1.760(5) . ?
C3 C4 1.345(7) . ?
C3 S5 1.744(5) . ?
C3 S1 1.758(5) . ?
C4 S6 1.745(5) . ?
C4 S2 1.763(5) . ?
C5 C6 1.352(7) . ?
C5 S7 1.750(5) . ?
C5 S3 1.752(5) . ?
C6 S4 1.747(5) . ?
C6 S8 1.751(5) . ?
C7 C8 1.383(7) . ?
C7 C11 1.384(7) . ?
C7 S5 1.768(5) . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 N1 1.335(7) . ?
C9 H9 0.9500 . ?
C10 N1 1.339(6) . ?
C10 C11 1.370(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.374(7) . ?
C12 C16 1.398(7) . ?
C12 S6 1.754(5) . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 N2 1.346(6) . ?
C14 H14 0.9500 . ?
C15 N2 1.337(6) . ?
C15 C16 1.374(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C21 1.385(7) . ?
C17 C18 1.386(7) . ?
C17 S7 1.766(5) . ?
C18 C19 1.381(7) . ?
C18 H18 0.9500 . ?
C19 N3 1.336(6) . ?
C19 H19 0.9500 . ?
C20 N3 1.337(6) . ?
C20 C21 1.371(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.392(7) . ?
C22 C26 1.392(7) . ?
C22 S8 1.762(5) . ?
C23 C24 1.378(7) . ?
C23 H23 0.9500 . ?
C24 N4 1.345(6) . ?
C24 H24 0.9500 . ?
C25 N4 1.335(6) . ?
C25 C26 1.370(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.332(7) . ?
C27 S9 1.758(5) . ?
C27 S10 1.759(5) . ?
C28 S11 1.749(5) . ?
C28 S12 1.767(5) . ?
C29 C30 1.347(7) . ?
C29 S13 1.742(5) . ?
C29 S9 1.756(5) . ?
C30 S10 1.748(5) . ?
C30 S14 1.752(5) . ?
C31 C32 1.327(7) . ?
C31 S15 1.759(5) . ?
C31 S11 1.760(5) . ?
C32 S16 1.753(5) . ?
C32 S12 1.756(5) . ?
C33 C37 1.389(7) . ?
C33 C34 1.402(7) . ?
C33 S13 1.749(5) . ?
C34 C35 1.369(7) . ?
C34 H34 0.9500 . ?
C35 N5 1.338(6) . ?
C35 H35 0.9500 . ?
C36 N5 1.335(6) . ?
C36 C37 1.386(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.376(7) . ?
C38 C42 1.391(7) . ?
C38 S14 1.769(5) . ?
C39 C40 1.364(8) . ?
C39 H39 0.9500 . ?
C40 N6 1.338(7) . ?
C40 H40 0.9500 . ?
C41 N6 1.332(6) . ?
C41 C42 1.370(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C47 1.381(7) . ?
C43 C44 1.383(7) . ?
C43 S15 1.768(5) . ?
C44 C45 1.373(8) . ?
C44 H44 0.9500 . ?
C45 N7 1.339(6) . ?
C45 H45 0.9500 . ?
C46 N7 1.332(6) . ?
C46 C47 1.360(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.376(7) . ?
C48 C52 1.380(7) . ?
C48 S16 1.763(5) . ?
C49 C50 1.381(7) . ?
C49 H49 0.9500 . ?
C50 N8 1.341(7) . ?
C50 H50 0.9500 . ?
C51 N8 1.321(7) . ?
C51 C52 1.368(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 Cl1 1.723(7) . ?
C53 Cl2 1.739(6) . ?
C53 Cl3 1.766(7) . ?
C53 H53 1.0000 . ?
C54 Cl5 1.745(6) . ?
C54 Cl4 1.752(6) . ?
C54 Cl6 1.758(6) . ?
C54 H54 1.0000 . ?
C55 Cl8A 1.596(17) . ?
C55 Cl9 1.702(10) . ?
C55 Cl9A 1.714(18) . ?
C55 Cl7A 1.73(2) . ?
C55 Cl7 1.737(12) . ?
C55 Cl8 1.785(11) . ?
C55 H55 1.0000 . ?
C55 H55A 1.0000 . ?
C56 Cl12 1.751(6) . ?
C56 Cl10 1.756(7) . ?
C56 Cl11 1.756(7) . ?
C56 H56 1.0000 . ?
C57 Cl 1.658(6) . ?
C57 Cl1A 1.728(7) . ?
C57 Cl15 1.731(7) . ?
C57 Cl14 1.735(6) . ?
C57 Cl13 1.800(7) . ?
C57 H57 1.0000 . ?
C57 H57A 1.0000 . ?
C58 Cl16 1.708(8) . ?
C58 Cl18 1.738(8) . ?
C58 Cl17 1.738(9) . ?
C58 H58 1.0000 . ?
C59 Cl21 1.739(8) . ?
C59 Cl19 1.741(8) . ?
C59 Cl20 1.747(8) . ?
C59 H59 1.0000 . ?
C60 O13 1.447(8) . ?
C60 C61 1.503(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N1 Cd1 2.428(4) . ?
N2 Cd2 2.378(4) . ?
N3 Cd1 2.392(4) 2_775 ?
N4 Cd2 2.423(4) 2_766 ?
N5 Cd1 2.341(4) . ?
N6 Cd2 2.357(4) . ?
N7 Cd2 2.327(4) 2_666 ?
N8 Cd1 2.376(4) 2_675 ?
N9 O2 1.231(5) . ?
N9 O3 1.234(6) . ?
N9 O1 1.243(6) . ?
N10 O4 1.229(6) . ?
N10 O5 1.230(5) . ?
N10 O6 1.256(5) . ?
N11 O9B 1.21(3) . ?
N11 O7 1.234(6) . ?
N11 O8 1.249(6) . ?
N11 O9 1.268(14) . ?
N12 O12 1.213(5) . ?
N12 O10 1.253(5) . ?
N12 O11 1.268(5) . ?
O2 Cd1 2.330(4) . ?
O6 Cd1 2.317(4) . ?
O7 Cd2 2.555(5) . ?
O11 Cd2 2.496(4) . ?
O13 H13A 0.8400 . ?
Cd1 N8 2.376(4) 2_675 ?
Cd1 N3 2.391(4) 2_775 ?
Cd2 N7 2.327(4) 2_666 ?
Cd2 N4 2.423(4) 2_766 ?

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 122.6(4) . . ?
C2 C1 S1 123.1(4) . . ?
S2 C1 S1 114.2(3) . . ?
C1 C2 S3 123.8(4) . . ?
C1 C2 S4 122.6(4) . . ?
S3 C2 S4 113.5(3) . . ?
C4 C3 S5 123.6(4) . . ?
C4 C3 S1 117.0(4) . . ?
S5 C3 S1 118.1(3) . . ?
C3 C4 S6 124.1(4) . . ?
C3 C4 S2 117.2(4) . . ?
S6 C4 S2 117.9(3) . . ?
C6 C5 S7 123.3(4) . . ?
C6 C5 S3 117.2(4) . . ?
S7 C5 S3 118.4(3) . . ?
C5 C6 S4 116.7(4) . . ?
C5 C6 S8 126.1(4) . . ?
S4 C6 S8 115.2(3) . . ?
C8 C7 C11 118.3(4) . . ?
C8 C7 S5 126.0(4) . . ?
C11 C7 S5 115.7(4) . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
N1 C9 C8 123.9(5) . . ?
N1 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
N1 C10 C11 123.8(5) . . ?
N1 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C7 119.0(5) . . ?
C10 C11 H11 120.5 . . ?
C7 C11 H11 120.5 . . ?
C13 C12 C16 117.5(4) . . ?
C13 C12 S6 125.8(4) . . ?
C16 C12 S6 116.7(4) . . ?
C12 C13 C14 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N2 C14 C13 123.8(5) . . ?
N2 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
N2 C15 C16 124.3(5) . . ?
N2 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C15 C16 C12 118.9(5) . . ?
C15 C16 H16 120.5 . . ?
C12 C16 H16 120.5 . . ?
C21 C17 C18 118.2(5) . . ?
C21 C17 S7 115.2(4) . . ?
C18 C17 S7 126.6(4) . . ?
C19 C18 C17 118.4(5) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N3 C19 C18 124.2(5) . . ?
N3 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
N3 C20 C21 124.1(5) . . ?
N3 C20 H20 117.9 . . ?
C21 C20 H20 117.9 . . ?
C20 C21 C17 118.9(5) . . ?
C20 C21 H21 120.5 . . ?
C17 C21 H21 120.5 . . ?
C23 C22 C26 117.9(4) . . ?
C23 C22 S8 124.8(4) . . ?
C26 C22 S8 116.8(4) . . ?
C24 C23 C22 118.5(5) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N4 C24 C23 124.0(5) . . ?
N4 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N4 C25 C26 124.1(5) . . ?
N4 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C25 C26 C22 119.1(4) . . ?
C25 C26 H26 120.5 . . ?
C22 C26 H26 120.5 . . ?
C28 C27 S9 123.9(4) . . ?
C28 C27 S10 121.9(4) . . ?
S9 C27 S10 114.0(3) . . ?
C27 C28 S11 121.4(4) . . ?
C27 C28 S12 124.5(4) . . ?
S11 C28 S12 114.0(3) . . ?
C30 C29 S13 123.1(4) . . ?
C30 C29 S9 117.2(4) . . ?
S13 C29 S9 118.4(3) . . ?
C29 C30 S10 117.2(4) . . ?
C29 C30 S14 126.5(4) . . ?
S10 C30 S14 114.9(3) . . ?
C32 C31 S15 124.5(4) . . ?
C32 C31 S11 117.3(4) . . ?
S15 C31 S11 117.8(3) . . ?
C31 C32 S16 122.2(4) . . ?
C31 C32 S12 117.6(4) . . ?
S16 C32 S12 119.0(3) . . ?
C37 C33 C34 117.4(4) . . ?
C37 C33 S13 127.0(4) . . ?
C34 C33 S13 115.6(4) . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N5 C35 C34 123.0(5) . . ?
N5 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
N5 C36 C37 124.1(5) . . ?
N5 C36 H36 118.0 . . ?
C37 C36 H36 118.0 . . ?
C36 C37 C33 118.5(5) . . ?
C36 C37 H37 120.8 . . ?
C33 C37 H37 120.8 . . ?
C39 C38 C42 117.7(5) . . ?
C39 C38 S14 124.7(4) . . ?
C42 C38 S14 117.5(4) . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
N6 C40 C39 123.8(5) . . ?
N6 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
N6 C41 C42 124.2(5) . . ?
N6 C41 H41 117.9 . . ?
C42 C41 H41 117.9 . . ?
C41 C42 C38 118.6(5) . . ?
C41 C42 H42 120.7 . . ?
C38 C42 H42 120.7 . . ?
C47 C43 C44 117.1(5) . . ?
C47 C43 S15 126.4(4) . . ?
C44 C43 S15 116.5(4) . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
N7 C45 C44 123.1(5) . . ?
N7 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
N7 C46 C47 123.9(5) . . ?
N7 C46 H46 118.1 . . ?
C47 C46 H46 118.1 . . ?
C46 C47 C43 119.7(5) . . ?
C46 C47 H47 120.2 . . ?
C43 C47 H47 120.2 . . ?
C49 C48 C52 118.5(5) . . ?
C49 C48 S16 126.6(4) . . ?
C52 C48 S16 114.8(4) . . ?
C48 C49 C50 118.8(5) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
N8 C50 C49 123.1(5) . . ?
N8 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
N8 C51 C52 124.8(5) . . ?
N8 C51 H51 117.6 . . ?
C52 C51 H51 117.6 . . ?
C51 C52 C48 118.2(5) . . ?
C51 C52 H52 120.9 . . ?
C48 C52 H52 120.9 . . ?
Cl1 C53 Cl2 111.1(4) . . ?
Cl1 C53 Cl3 111.1(3) . . ?
Cl2 C53 Cl3 111.2(4) . . ?
Cl1 C53 H53 107.7 . . ?
Cl2 C53 H53 107.7 . . ?
Cl3 C53 H53 107.7 . . ?
Cl5 C54 Cl4 110.8(3) . . ?
Cl5 C54 Cl6 110.7(3) . . ?
Cl4 C54 Cl6 110.6(3) . . ?
Cl5 C54 H54 108.2 . . ?
Cl4 C54 H54 108.2 . . ?
Cl6 C54 H54 108.2 . . ?
Cl8A C55 Cl9A 116.1(10) . . ?
Cl8A C55 Cl7A 107.0(11) . . ?
Cl9A C55 Cl7A 107.4(10) . . ?
Cl9 C55 Cl7 108.2(6) . . ?
Cl9 C55 Cl8 112.2(6) . . ?
Cl7 C55 Cl8 107.6(6) . . ?
Cl9 C55 H55 109.6 . . ?
Cl7 C55 H55 109.6 . . ?
Cl8 C55 H55 109.6 . . ?
Cl8A C55 H55A 108.7 . . ?
Cl9A C55 H55A 108.7 . . ?
Cl7A C55 H55A 108.7 . . ?
Cl12 C56 Cl10 110.1(3) . . ?
Cl12 C56 Cl11 109.9(4) . . ?
Cl10 C56 Cl11 109.4(4) . . ?
Cl12 C56 H56 109.1 . . ?
Cl10 C56 H56 109.1 . . ?
Cl11 C56 H56 109.1 . . ?
Cl C57 Cl1A 112.9(6) . . ?
Cl C57 Cl14 110.7(4) . . ?
Cl1A C57 Cl14 117.5(6) . . ?
Cl15 C57 Cl14 110.3(5) . . ?
Cl15 C57 Cl13 108.9(6) . . ?
Cl14 C57 Cl13 105.9(5) . . ?
Cl15 C57 H57 110.5 . . ?
Cl14 C57 H57 110.5 . . ?
Cl13 C57 H57 110.5 . . ?
Cl C57 H57A 104.8 . . ?
Cl1A C57 H57A 104.8 . . ?
Cl14 C57 H57A 104.8 . . ?
Cl16 C58 Cl18 111.5(5) . . ?
Cl16 C58 Cl17 111.9(5) . . ?
Cl18 C58 Cl17 108.3(5) . . ?
Cl16 C58 H58 108.3 . . ?
Cl18 C58 H58 108.3 . . ?
Cl17 C58 H58 108.3 . . ?
Cl21 C59 Cl19 112.1(4) . . ?
Cl21 C59 Cl20 109.0(5) . . ?
Cl19 C59 Cl20 110.0(4) . . ?
Cl21 C59 H59 108.6 . . ?
Cl19 C59 H59 108.6 . . ?
Cl20 C59 H59 108.6 . . ?
O13 C60 C61 110.9(8) . . ?
O13 C60 H60A 109.5 . . ?
C61 C60 H60A 109.5 . . ?
O13 C60 H60B 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C9 N1 C10 116.5(4) . . ?
C9 N1 Cd1 124.9(3) . . ?
C10 N1 Cd1 118.4(3) . . ?
C15 N2 C14 115.9(4) . . ?
C15 N2 Cd2 122.1(3) . . ?
C14 N2 Cd2 122.0(3) . . ?
C19 N3 C20 116.2(4) . . ?
C19 N3 Cd1 120.7(3) . 2_775 ?
C20 N3 Cd1 122.9(3) . 2_775 ?
C25 N4 C24 116.3(4) . . ?
C25 N4 Cd2 120.8(3) . 2_766 ?
C24 N4 Cd2 122.4(3) . 2_766 ?
C36 N5 C35 117.2(4) . . ?
C36 N5 Cd1 121.8(3) . . ?
C35 N5 Cd1 120.3(3) . . ?
C41 N6 C40 116.2(4) . . ?
C41 N6 Cd2 121.0(3) . . ?
C40 N6 Cd2 122.2(3) . . ?
C46 N7 C45 116.6(4) . . ?
C46 N7 Cd2 120.4(3) . 2_666 ?
C45 N7 Cd2 123.0(3) . 2_666 ?
C51 N8 C50 116.5(4) . . ?
C51 N8 Cd1 118.9(3) . 2_675 ?
C50 N8 Cd1 124.2(3) . 2_675 ?
O2 N9 O3 121.5(5) . . ?
O2 N9 O1 119.6(4) . . ?
O3 N9 O1 118.9(5) . . ?
O4 N10 O5 119.1(5) . . ?
O4 N10 O6 120.3(4) . . ?
O5 N10 O6 120.5(4) . . ?
O9B N11 O7 112.9(15) . . ?
O9B N11 O8 125.6(14) . . ?
O7 N11 O8 117.5(5) . . ?
O7 N11 O9 123.1(7) . . ?
O8 N11 O9 117.7(8) . . ?
O12 N12 O10 121.7(5) . . ?
O12 N12 O11 120.4(4) . . ?
O10 N12 O11 117.9(4) . . ?
N9 O2 Cd1 114.8(3) . . ?
N10 O6 Cd1 121.9(3) . . ?
N11 O7 Cd2 103.0(3) . . ?
N12 O11 Cd2 100.8(3) . . ?
C60 O13 H13A 109.5 . . ?
C3 S1 C1 94.8(2) . . ?
C1 S2 C4 94.5(2) . . ?
C5 S3 C2 94.7(2) . . ?
C6 S4 C2 95.1(2) . . ?
C3 S5 C7 105.0(2) . . ?
C4 S6 C12 102.6(2) . . ?
C5 S7 C17 105.4(2) . . ?
C6 S8 C22 105.1(2) . . ?
C29 S9 C27 95.2(2) . . ?
C30 S10 C27 95.3(2) . . ?
C28 S11 C31 94.3(2) . . ?
C32 S12 C28 94.1(2) . . ?
C29 S13 C33 106.0(2) . . ?
C30 S14 C38 102.4(2) . . ?
C31 S15 C43 102.1(2) . . ?
C32 S16 C48 105.7(2) . . ?
O6 Cd1 O2 164.09(13) . . ?
O6 Cd1 N5 92.17(14) . . ?
O2 Cd1 N5 95.24(14) . . ?
O6 Cd1 N8 85.33(14) . 2_675 ?
O2 Cd1 N8 85.12(14) . 2_675 ?
N5 Cd1 N8 170.79(15) . 2_675 ?
O6 Cd1 N3 94.57(14) . 2_775 ?
O2 Cd1 N3 97.65(14) . 2_775 ?
N5 Cd1 N3 101.77(14) . 2_775 ?
N8 Cd1 N3 87.28(14) 2_675 2_775 ?
O6 Cd1 N1 84.53(14) . . ?
O2 Cd1 N1 81.53(14) . . ?
N5 Cd1 N1 89.22(14) . . ?
N8 Cd1 N1 81.72(14) 2_675 . ?
N3 Cd1 N1 169.00(14) 2_775 . ?
N7 Cd2 N6 165.65(14) 2_666 . ?
N7 Cd2 N2 90.85(14) 2_666 . ?
N6 Cd2 N2 88.78(14) . . ?
N7 Cd2 N4 87.73(14) 2_666 2_766 ?
N6 Cd2 N4 97.03(14) . 2_766 ?
N2 Cd2 N4 161.73(14) . 2_766 ?
N7 Cd2 O11 88.17(14) 2_666 . ?
N6 Cd2 O11 80.50(13) . . ?
N2 Cd2 O11 126.12(13) . . ?
N4 Cd2 O11 72.06(13) 2_766 . ?
N7 Cd2 O7 121.76(14) 2_666 . ?
N6 Cd2 O7 72.49(14) . . ?
N2 Cd2 O7 84.53(14) . . ?
N4 Cd2 O7 80.77(13) 2_766 . ?
O11 Cd2 O7 138.71(14) . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.113

