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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15
_database_code_depnum_ccdc_archive 'CCDC 1538778'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H9 Cu2 N7 O0 S2'
_chemical_formula_weight         466.48

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   22.906(3)
_cell_length_b                   6.7298(15)
_cell_length_c                   11.236(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.711(8)
_cell_angle_gamma                90.00
_cell_volume                     1609.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1742
_cell_measurement_theta_min      3.1747
_cell_measurement_theta_max      27.4740

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.4500
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    2.915
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9287
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7431
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.34
_reflns_number_total             1470
_reflns_number_gt                1314
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1470
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21615(2) 1.07243(7) 0.43520(4) 0.0481(3) Uani 1 1 d . . .
S1 S 0.30792(4) 1.08151(11) 0.63718(8) 0.0355(3) Uani 1 1 d . . .
N1 N 0.25003(14) 1.0389(4) 0.8164(3) 0.0394(7) Uani 1 1 d . . .
N11 N 0.14529(12) 1.0092(4) 0.4935(2) 0.0368(6) Uani 1 1 d . . .
N12 N 0.01902(14) 0.6525(4) 0.7119(3) 0.0493(8) Uani 1 1 d . . .
N13 N 0.0000 0.9652(6) 0.7500 0.0337(8) Uani 1 2 d S . .
H13A H 0.0000 1.0929 0.7500 0.040 Uiso 1 2 calc SR . .
C1 C 0.27341(15) 1.0577(4) 0.7427(3) 0.0320(7) Uani 1 1 d . . .
C11 C 0.12564(15) 1.1423(5) 0.5594(3) 0.0408(7) Uani 1 1 d . . .
H11A H 0.1392 1.2731 0.5619 0.049 Uiso 1 1 calc R . .
C12 C 0.08636(16) 1.0957(5) 0.6239(3) 0.0388(8) Uani 1 1 d . . .
H12A H 0.0734 1.1934 0.6674 0.047 Uiso 1 1 calc R . .
C13 C 0.06677(15) 0.9021(5) 0.6226(3) 0.0368(7) Uani 1 1 d . . .
C14 C 0.08573(17) 0.7619(5) 0.5524(3) 0.0437(8) Uani 1 1 d . . .
H14A H 0.0726 0.6304 0.5478 0.052 Uiso 1 1 calc R . .
C15 C 0.12459(16) 0.8234(5) 0.4897(3) 0.0426(8) Uani 1 1 d . . .
H15A H 0.1368 0.7300 0.4425 0.051 Uiso 1 1 calc R . .
C16 C 0.02832(14) 0.8426(5) 0.6958(3) 0.0393(7) 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
Cu1 N1 1.926(3) 6_575 ?
Cu1 N11 2.008(3) . ?
Cu1 S1 2.4583(10) . ?
Cu1 S1 2.4612(11) 7_576 ?
Cu1 Cu1 2.9268(11) 7_576 ?
S1 C1 1.659(3) . ?
S1 Cu1 2.4612(11) 7_576 ?
N1 C1 1.147(4) . ?
N1 Cu1 1.926(3) 6_576 ?
N11 C15 1.332(5) . ?
N11 C11 1.342(4) . ?
N12 C16 1.321(5) . ?
N12 N12 1.429(5) 2_556 ?
N13 C16 1.328(4) . ?
N13 C16 1.328(4) 2_556 ?
N13 H13A 0.8600 . ?
C11 C12 1.384(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.377(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(5) . ?
C13 C16 1.465(4) . ?
C14 C15 1.387(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N11 136.47(12) 6_575 . ?
N1 Cu1 S1 102.90(9) 6_575 . ?
N11 Cu1 S1 102.85(8) . . ?
N1 Cu1 S1 103.74(9) 6_575 7_576 ?
N11 Cu1 S1 101.49(9) . 7_576 ?
S1 Cu1 S1 106.98(3) . 7_576 ?
N1 Cu1 Cu1 112.78(9) 6_575 7_576 ?
N11 Cu1 Cu1 110.75(8) . 7_576 ?
S1 Cu1 Cu1 53.54(2) . 7_576 ?
S1 Cu1 Cu1 53.45(3) 7_576 7_576 ?
C1 S1 Cu1 100.76(12) . . ?
C1 S1 Cu1 102.72(10) . 7_576 ?
Cu1 S1 Cu1 73.02(3) . 7_576 ?
C1 N1 Cu1 163.3(3) . 6_576 ?
C15 N11 C11 117.2(3) . . ?
C15 N11 Cu1 120.6(2) . . ?
C11 N11 Cu1 121.0(2) . . ?
C16 N12 N12 104.33(17) . 2_556 ?
C16 N13 C16 103.3(4) . 2_556 ?
C16 N13 H13A 128.4 . . ?
C16 N13 H13A 128.4 2_556 . ?
N1 C1 S1 179.1(3) . . ?
N11 C11 C12 123.6(3) . . ?
N11 C11 H11A 118.2 . . ?
C12 C11 H11A 118.2 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 C16 120.9(3) . . ?
C14 C13 C16 120.6(3) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
N11 C15 C14 123.4(3) . . ?
N11 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
N12 C16 N13 114.0(3) . . ?
N12 C16 C13 120.2(3) . . ?
N13 C16 C13 125.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 S1 C1 -150.90(13) 6_575 . . . ?
N11 Cu1 S1 C1 -6.31(13) . . . . ?
S1 Cu1 S1 C1 100.15(11) 7_576 . . . ?
Cu1 Cu1 S1 C1 100.15(11) 7_576 . . . ?
N1 Cu1 S1 Cu1 108.95(9) 6_575 . . 7_576 ?
N11 Cu1 S1 Cu1 -106.46(9) . . . 7_576 ?
S1 Cu1 S1 Cu1 0.0 7_576 . . 7_576 ?
N1 Cu1 N11 C15 27.2(3) 6_575 . . . ?
S1 Cu1 N11 C15 -97.7(2) . . . . ?
S1 Cu1 N11 C15 151.7(2) 7_576 . . . ?
Cu1 Cu1 N11 C15 -153.3(2) 7_576 . . . ?
N1 Cu1 N11 C11 -165.7(2) 6_575 . . . ?
S1 Cu1 N11 C11 69.4(2) . . . . ?
S1 Cu1 N11 C11 -41.2(3) 7_576 . . . ?
Cu1 Cu1 N11 C11 13.8(3) 7_576 . . . ?
Cu1 N1 C1 S1 -29(22) 6_576 . . . ?
Cu1 S1 C1 N1 123(21) . . . . ?
Cu1 S1 C1 N1 -162(100) 7_576 . . . ?
C15 N11 C11 C12 1.0(5) . . . . ?
Cu1 N11 C11 C12 -166.6(3) . . . . ?
N11 C11 C12 C13 0.9(5) . . . . ?
C11 C12 C13 C14 -2.1(5) . . . . ?
C11 C12 C13 C16 176.3(3) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C16 C13 C14 C15 -176.9(3) . . . . ?
C11 N11 C15 C14 -1.7(5) . . . . ?
Cu1 N11 C15 C14 165.9(3) . . . . ?
C13 C14 C15 N11 0.5(5) . . . . ?
N12 N12 C16 N13 -1.2(5) 2_556 . . . ?
N12 N12 C16 C13 179.1(3) 2_556 . . . ?
C16 N13 C16 N12 0.5(2) 2_556 . . . ?
C16 N13 C16 C13 -179.9(4) 2_556 . . . ?
C12 C13 C16 N12 -168.2(3) . . . . ?
C14 C13 C16 N12 10.2(5) . . . . ?
C12 C13 C16 N13 12.2(5) . . . . ?
C14 C13 C16 N13 -169.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.073
_exptl_crystal_recrystallization_method 'layer diffusion'
_chemical_properties_physical    ', stable to air'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1547899'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-08-15 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         Cd(SCN)2Tz.CH3CN
_chemical_formula_sum            'C16 H12 Cd N8 O0 S2'
_chemical_formula_weight         492.86

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

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

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

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

_cell_length_a                   7.615(2)
_cell_length_b                   10.017(3)
_cell_length_c                   26.635(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.229(5)
_cell_angle_gamma                90
_cell_volume                     2026.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6251
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.18

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.302
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27657
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.547
_diffrn_reflns_theta_max         25.498
_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             3760
_reflns_number_gt                3132
_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 APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+6.8000P] 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         3760
_refine_ls_number_parameters     244
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.26108(5) 0.25405(3) 0.24371(2) 0.03472(16) Uani 1 1 d . . . . .
S1 S 0.5495(2) 0.20475(17) 0.18887(7) 0.0626(5) Uani 1 1 d . . . . .
S2 S -0.0214(2) 0.29343(17) 0.30254(8) 0.0681(5) Uani 1 1 d . . . . .
N1 N 0.6609(6) -0.0279(4) 0.23935(18) 0.0461(11) Uani 1 1 d . . . . .
N2 N -0.1587(6) 0.5390(4) 0.27047(19) 0.0504(12) Uani 1 1 d . . . . .
N3 N 0.786(5) 0.518(2) 0.4798(15) 0.336(16) Uani 1 1 d . . . . .
N11 N 0.4228(5) 0.1807(4) 0.31929(15) 0.0376(10) Uani 1 1 d . . . . .
N12 N 1.1105(6) 0.1740(4) 0.66700(16) 0.0424(10) Uani 1 1 d . . . . .
N13 N 0.6740(5) -0.0662(4) 0.47429(14) 0.0380(10) Uani 1 1 d . . . . .
N14 N 0.7698(6) -0.0700(5) 0.52318(15) 0.0431(11) Uani 1 1 d . . . . .
N15 N 0.7704(6) 0.1369(5) 0.49267(15) 0.0462(11) Uani 1 1 d . . . . .
H15A H 0.789552 0.221265 0.490560 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6155(6) 0.0685(5) 0.21892(18) 0.0363(11) Uani 1 1 d . . . . .
C2 C -0.1002(6) 0.4377(5) 0.28312(18) 0.0356(11) Uani 1 1 d . . . . .
C3 C 0.687(7) 0.530(9) 0.491(3) 0.63(7) Uani 1 1 d . U . . .
C4 C 0.782(3) 0.575(2) 0.5575(10) 0.330(14) Uani 1 1 d . U . . .
H4A H 0.687111 0.594781 0.578247 0.494 Uiso 1 1 calc R U . . .
H4B H 0.849045 0.501485 0.571582 0.494 Uiso 1 1 calc R U . . .
H4C H 0.856603 0.652247 0.556091 0.494 Uiso 1 1 calc R U . . .
C101 C 0.4152(6) 0.0542(5) 0.33442(18) 0.0373(11) Uani 1 1 d . . . . .
H10A H 0.351552 -0.006637 0.313925 0.045 Uiso 1 1 calc R U . . .
C102 C 0.4980(7) 0.0093(5) 0.37934(18) 0.0394(12) Uani 1 1 d . . . . .
H10B H 0.488218 -0.079662 0.388774 0.047 Uiso 1 1 calc R U . . .
C103 C 0.5957(6) 0.0983(5) 0.41020(18) 0.0377(11) Uani 1 1 d . . . . .
C104 C 0.6083(9) 0.2293(6) 0.3938(2) 0.0579(17) Uani 1 1 d . . . . .
H10C H 0.675538 0.291100 0.412860 0.069 Uiso 1 1 calc R U . . .
C105 C 0.5193(9) 0.2668(6) 0.3487(3) 0.0599(18) Uani 1 1 d . . . . .
H10D H 0.526707 0.355149 0.338262 0.072 Uiso 1 1 calc R U . . .
C106 C 0.6826(6) 0.0574(6) 0.45927(18) 0.0388(12) Uani 1 1 d . . . . .
C107 C 0.8215(7) 0.0534(5) 0.53023(18) 0.0385(11) Uani 1 1 d . . . . .
C108 C 0.9227(7) 0.0929(5) 0.57768(18) 0.0386(12) Uani 1 1 d . . . . .
C109 C 0.9758(7) 0.0022(5) 0.61486(18) 0.0391(12) Uani 1 1 d . . . . .
H10E H 0.949121 -0.087933 0.610726 0.047 Uiso 1 1 calc R U . . .
C110 C 1.0697(6) 0.0466(5) 0.65859(18) 0.0375(11) Uani 1 1 d . . . . .
H11A H 1.105595 -0.015918 0.683043 0.045 Uiso 1 1 calc R U . . .
C111 C 1.0618(12) 0.2619(6) 0.6303(3) 0.082(3) Uani 1 1 d . . . . .
H11B H 1.091910 0.351156 0.635087 0.098 Uiso 1 1 calc R U . . .
C112 C 0.9685(11) 0.2254(6) 0.5853(3) 0.074(2) Uani 1 1 d . . . . .
H11C H 0.937535 0.289132 0.560891 0.089 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.300(4) 2_655 ?
Cd1 N2 2.312(4) 2_545 ?
Cd1 N12 2.379(4) 4_465 ?
Cd1 N11 2.396(4) . ?
Cd1 S1 2.7701(18) . ?
Cd1 S2 2.7814(17) . ?
S1 C1 1.642(5) . ?
S2 C2 1.634(5) . ?
N1 C1 1.148(6) . ?
N2 C2 1.149(6) . ?
N3 C3 0.84(9) . ?
N11 C101 1.332(7) . ?
N11 C105 1.346(7) . ?
N12 C110 1.329(7) . ?
N12 C111 1.347(7) . ?
N13 C106 1.305(7) . ?
N13 N14 1.445(5) . ?
N14 C107 1.307(7) . ?
N15 C106 1.336(6) . ?
N15 C107 1.339(7) . ?
N15 H15A 0.8600 . ?
C3 C4 1.93(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C101 C102 1.386(7) . ?
C101 H10A 0.9300 . ?
C102 C103 1.391(7) . ?
C102 H10B 0.9300 . ?
C103 C104 1.388(8) . ?
C103 C106 1.479(7) . ?
C104 C105 1.388(8) . ?
C104 H10C 0.9300 . ?
C105 H10D 0.9300 . ?
C107 C108 1.484(7) . ?
C108 C109 1.383(7) . ?
C108 C112 1.383(8) . ?
C109 C110 1.394(7) . ?
C109 H10E 0.9300 . ?
C110 H11A 0.9300 . ?
C111 C112 1.395(9) . ?
C111 H11B 0.9300 . ?
C112 H11C 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N2 174.87(16) 2_655 2_545 ?
N1 Cd1 N12 88.97(15) 2_655 4_465 ?
N2 Cd1 N12 90.37(15) 2_545 4_465 ?
N1 Cd1 N11 90.98(15) 2_655 . ?
N2 Cd1 N11 89.87(15) 2_545 . ?
N12 Cd1 N11 177.81(15) 4_465 . ?
N1 Cd1 S1 93.98(13) 2_655 . ?
N2 Cd1 S1 91.06(14) 2_545 . ?
N12 Cd1 S1 87.24(12) 4_465 . ?
N11 Cd1 S1 90.58(11) . . ?
N1 Cd1 S2 87.37(13) 2_655 . ?
N2 Cd1 S2 87.64(14) 2_545 . ?
N12 Cd1 S2 95.56(12) 4_465 . ?
N11 Cd1 S2 86.62(11) . . ?
S1 Cd1 S2 176.91(4) . . ?
C1 S1 Cd1 96.74(19) . . ?
C2 S2 Cd1 103.18(19) . . ?
C1 N1 Cd1 162.8(4) . 2_645 ?
C2 N2 Cd1 171.7(4) . 2 ?
C101 N11 C105 117.9(5) . . ?
C101 N11 Cd1 121.0(3) . . ?
C105 N11 Cd1 121.1(4) . . ?
C110 N12 C111 117.1(5) . . ?
C110 N12 Cd1 121.8(3) . 4_666 ?
C111 N12 Cd1 121.0(4) . 4_666 ?
C106 N13 N14 105.5(4) . . ?
C107 N14 N13 103.4(4) . . ?
C106 N15 C107 103.2(5) . . ?
C106 N15 H15A 128.4 . . ?
C107 N15 H15A 128.4 . . ?
N1 C1 S1 179.0(5) . . ?
N2 C2 S2 178.1(5) . . ?
N3 C3 C4 94(8) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N11 C101 C102 122.9(5) . . ?
N11 C101 H10A 118.6 . . ?
C102 C101 H10A 118.6 . . ?
C101 C102 C103 119.4(5) . . ?
C101 C102 H10B 120.3 . . ?
C103 C102 H10B 120.3 . . ?
C104 C103 C102 117.8(5) . . ?
C104 C103 C106 120.2(5) . . ?
C102 C103 C106 122.0(5) . . ?
C103 C104 C105 119.2(5) . . ?
C103 C104 H10C 120.4 . . ?
C105 C104 H10C 120.4 . . ?
N11 C105 C104 122.7(5) . . ?
N11 C105 H10D 118.6 . . ?
C104 C105 H10D 118.6 . . ?
N13 C106 N15 113.3(4) . . ?
N13 C106 C103 120.3(4) . . ?
N15 C106 C103 126.4(5) . . ?
N14 C107 N15 114.5(4) . . ?
N14 C107 C108 120.4(5) . . ?
N15 C107 C108 125.0(5) . . ?
C109 C108 C112 117.9(5) . . ?
C109 C108 C107 122.8(5) . . ?
C112 C108 C107 119.4(5) . . ?
C108 C109 C110 119.6(5) . . ?
C108 C109 H10E 120.2 . . ?
C110 C109 H10E 120.2 . . ?
N12 C110 C109 123.1(5) . . ?
N12 C110 H11A 118.4 . . ?
C109 C110 H11A 118.4 . . ?
N12 C111 C112 123.2(6) . . ?
N12 C111 H11B 118.4 . . ?
C112 C111 H11B 118.4 . . ?
C108 C112 C111 119.0(5) . . ?
C108 C112 H11C 120.5 . . ?
C111 C112 H11C 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C106 N13 N14 C107 0.2(6) . . . . ?
C105 N11 C101 C102 1.8(8) . . . . ?
Cd1 N11 C101 C102 -176.0(4) . . . . ?
N11 C101 C102 C103 -0.9(8) . . . . ?
C101 C102 C103 C104 -1.1(8) . . . . ?
C101 C102 C103 C106 178.1(5) . . . . ?
C102 C103 C104 C105 2.0(10) . . . . ?
C106 C103 C104 C105 -177.2(6) . . . . ?
C101 N11 C105 C104 -0.8(10) . . . . ?
Cd1 N11 C105 C104 177.1(5) . . . . ?
C103 C104 C105 N11 -1.2(11) . . . . ?
N14 N13 C106 N15 -1.0(6) . . . . ?
N14 N13 C106 C103 -179.3(4) . . . . ?
C107 N15 C106 N13 1.3(6) . . . . ?
C107 N15 C106 C103 179.6(5) . . . . ?
C104 C103 C106 N13 -178.6(6) . . . . ?
C102 C103 C106 N13 2.2(8) . . . . ?
C104 C103 C106 N15 3.3(8) . . . . ?
C102 C103 C106 N15 -175.9(5) . . . . ?
N13 N14 C107 N15 0.7(6) . . . . ?
N13 N14 C107 C108 178.5(5) . . . . ?
C106 N15 C107 N14 -1.2(6) . . . . ?
C106 N15 C107 C108 -178.9(5) . . . . ?
N14 C107 C108 C109 4.0(8) . . . . ?
N15 C107 C108 C109 -178.5(5) . . . . ?
N14 C107 C108 C112 -176.8(6) . . . . ?
N15 C107 C108 C112 0.8(9) . . . . ?
C112 C108 C109 C110 1.1(9) . . . . ?
C107 C108 C109 C110 -179.7(5) . . . . ?
C111 N12 C110 C109 -2.1(9) . . . . ?
Cd1 N12 C110 C109 177.5(4) 4_666 . . . ?
C108 C109 C110 N12 0.7(8) . . . . ?
C110 N12 C111 C112 1.7(13) . . . . ?
Cd1 N12 C111 C112 -177.9(7) 4_666 . . . ?
C109 C108 C112 C111 -1.5(11) . . . . ?
C107 C108 C112 C111 179.3(7) . . . . ?
N12 C111 C112 C108 0.1(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C101 H10A S1 0.93 2.99 3.568(5) 121.8 2_645
C101 H10A N2 0.93 2.63 3.292(6) 128.4 2_545
C102 H10B S1 0.93 2.99 3.555(5) 120.7 2_645
C105 H10D N1 0.93 2.69 3.337(7) 127.0 2_655
C110 H11A S2 0.93 2.88 3.587(5) 133.3 3_656
C110 H11A N1 0.93 2.66 3.288(6) 125.3 3_756

_refine_diff_density_max         0.645
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.091


_exptl_crystal_recrystallization_method 'layer diffusion'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_15_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1538779'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H9 Cd N7 S2'
_chemical_formula_weight         451.80

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'

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

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

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

_cell_length_a                   27.106(4)
_cell_length_b                   10.0401(11)
_cell_length_c                   7.4419(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.855(6)
_cell_angle_gamma                90
_cell_volume                     1982.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2350
_cell_measurement_theta_min      3.0699
_cell_measurement_theta_max      27.4895

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    1.321
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8704
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_reflns_number            7285
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.072
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2260
_reflns_number_gt                1997
_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       'CrystalClear (Rigaku Corp., 2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.1260P)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         2260
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.2500 0.7500 0.0000 0.0356(2) Uani 1 2 d S . P . .
S1 S 0.19465(4) 0.78947(13) -0.34771(13) 0.0623(3) Uani 1 1 d . . . . .
N1 N 0.23572(11) 1.0313(3) -0.4297(4) 0.0490(6) Uani 1 1 d . . . . .
N11 N 0.17448(9) 0.6834(3) 0.0874(3) 0.0434(6) Uani 1 1 d . . . . .
N12 N 0.02427(9) 0.4413(3) 0.2270(4) 0.0492(6) Uani 1 1 d . . . . .
N13 N 0.0000 0.6492(4) 0.2500 0.0543(9) Uani 1 2 d S T P . .
H13A H 0.0000 0.7348 0.2500 0.065 Uiso 1 2 calc R U P . .
C1 C 0.21895(11) 0.9320(3) -0.3954(4) 0.0397(6) Uani 1 1 d . . . . .
C11 C 0.16201(11) 0.5557(3) 0.0931(4) 0.0416(6) Uani 1 1 d . . . . .
H11A H 0.1846 0.4924 0.0669 0.050 Uiso 1 1 calc R U . . .
C12 C 0.11768(11) 0.5112(3) 0.1354(4) 0.0445(6) Uani 1 1 d . . . . .
H12A H 0.1105 0.4208 0.1375 0.053 Uiso 1 1 calc R U . . .
C13 C 0.08388(9) 0.6066(3) 0.1753(4) 0.0430(6) Uani 1 1 d . . . . .
C14 C 0.0966(3) 0.7401(3) 0.1734(13) 0.0705(19) Uani 1 1 d . . . . .
H14A H 0.0751 0.8058 0.2005 0.085 Uiso 1 1 calc R U . . .
C15 C 0.1425(2) 0.7728(5) 0.1298(10) 0.0707(15) Uani 1 1 d . . . . .
H15A H 0.1513 0.8623 0.1302 0.085 Uiso 1 1 calc R U . . .
C16 C 0.03558(11) 0.5673(3) 0.2191(4) 0.0437(7) 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
Cd1 N1 2.308(2) 6_576 ?
Cd1 N1 2.308(2) 4_544 ?
Cd1 N11 2.368(2) 7_565 ?
Cd1 N11 2.368(2) . ?
Cd1 S1 2.7402(9) . ?
Cd1 S1 2.7402(9) 7_565 ?
S1 C1 1.644(3) . ?
N1 C1 1.146(4) . ?
N1 Cd1 2.308(2) 4_554 ?
N11 C11 1.330(4) . ?
N11 C15 1.330(6) . ?
N12 C16 1.306(4) . ?
N12 N12 1.426(5) 2 ?
N13 C16 1.323(4) . ?
N13 C16 1.323(4) 2 ?
N13 H13A 0.8600 . ?
C11 C12 1.378(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.398(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.385(5) . ?
C13 C16 1.467(4) . ?
C14 C15 1.387(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 180.0 6_576 4_544 ?
N1 Cd1 N11 89.34(9) 6_576 7_565 ?
N1 Cd1 N11 90.66(9) 4_544 7_565 ?
N1 Cd1 N11 90.66(9) 6_576 . ?
N1 Cd1 N11 89.34(9) 4_544 . ?
N11 Cd1 N11 180.0 7_565 . ?
N1 Cd1 S1 89.52(7) 6_576 . ?
N1 Cd1 S1 90.48(7) 4_544 . ?
N11 Cd1 S1 92.08(6) 7_565 . ?
N11 Cd1 S1 87.92(6) . . ?
N1 Cd1 S1 90.48(7) 6_576 7_565 ?
N1 Cd1 S1 89.52(7) 4_544 7_565 ?
N11 Cd1 S1 87.92(6) 7_565 7_565 ?
N11 Cd1 S1 92.08(6) . 7_565 ?
S1 Cd1 S1 180.0 . 7_565 ?
C1 S1 Cd1 99.43(10) . . ?
C1 N1 Cd1 166.1(3) . 4_554 ?
C11 N11 C15 117.4(3) . . ?
C11 N11 Cd1 121.39(19) . . ?
C15 N11 Cd1 121.2(3) . . ?
C16 N12 N12 104.33(16) . 2 ?
C16 N13 C16 103.2(4) . 2 ?
C16 N13 H13A 128.4 . . ?
C16 N13 H13A 128.4 2 . ?
N1 C1 S1 179.6(3) . . ?
N11 C11 C12 124.0(3) . . ?
N11 C11 H11A 118.0 . . ?
C12 C11 H11A 118.0 . . ?
C11 C12 C13 117.8(3) . . ?
C11 C12 H12A 121.1 . . ?
C13 C12 H12A 121.1 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 C16 119.9(3) . . ?
C12 C13 C16 121.1(3) . . ?
C13 C14 C15 117.9(4) . . ?
C13 C14 H14A 121.0 . . ?
C15 C14 H14A 121.0 . . ?
N11 C15 C14 123.8(4) . . ?
N11 C15 H15A 118.1 . . ?
C14 C15 H15A 118.1 . . ?
N12 C16 N13 114.1(3) . . ?
N12 C16 C13 119.9(3) . . ?
N13 C16 C13 126.0(3) . . ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.131

_exptl_crystal_recrystallization_method 'layer diffusion'
_chemical_properties_physical    ', stable to air'
_exptl_crystal_preparation       ', Luminescent'
