# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2050019'
loop_
_audit_author_name
_audit_author_address
'Jiang-Feng Song'
;North University of China
China
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H9 Cu3 N6 S3'
_chemical_formula_weight         524.05

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'
Cu Cu 0.3201 1.2651 '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                   9.7400(2)
_cell_length_b                   7.7909(2)
_cell_length_c                   20.7286(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.774(2)
_cell_angle_gamma                90
_cell_volume                     1558.50(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2470
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      26.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.465
_shelx_estimated_absorpt_T_min   0.329
_shelx_estimated_absorpt_T_max   0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_process_details   'Higashi, T. (1995).'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5807
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.282
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3060
_reflns_number_gt                2470
_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0254P)²+0.0926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3060
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.8103(4) 0.7640(5) 0.36714(17) 0.0301(9) Uani 1 1 d . . . . .
C2 C 0.6876(4) 0.8273(6) 0.27000(19) 0.0472(11) Uani 1 1 d . . . . .
H2 H 0.677522 0.887900 0.230994 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5858(4) 0.7136(6) 0.28055(19) 0.0425(11) Uani 1 1 d . . . . .
H3 H 0.508414 0.696136 0.249734 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6032(4) 0.6261(6) 0.33890(18) 0.0392(10) Uani 1 1 d . . . . .
H4 H 0.535995 0.548077 0.347804 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8631(3) 0.3197(5) 0.33726(16) 0.0289(8) Uani 1 1 d . . . . .
C6 C 0.7664(4) 0.3276(6) 0.23089(18) 0.0460(11) Uani 1 1 d . . . . .
H6 H 0.696891 0.295687 0.197818 0.055 Uiso 1 1 calc R U . . .
C7 C 0.9698(4) 0.4797(5) 0.26512(19) 0.0399(10) Uani 1 1 d . . . . .
H7 H 1.040728 0.552222 0.256239 0.048 Uiso 1 1 calc R U . . .
C8 C 1.3438(3) 0.2949(5) 0.43032(16) 0.0256(8) Uani 1 1 d . . . . .
C9 C 1.3057(4) 0.0080(5) 0.44419(18) 0.0346(9) Uani 1 1 d . . . . .
H9 H 1.252875 -0.081312 0.457615 0.042 Uiso 1 1 calc R U . . .
C10 C 1.5002(4) 0.1062(6) 0.40072(18) 0.0398(10) Uani 1 1 d . . . . .
H10 H 1.580923 0.083772 0.382855 0.048 Uiso 1 1 calc R U . . .
C11 C 1.4281(4) -0.0300(5) 0.42146(18) 0.0383(10) Uani 1 1 d . . . . .
H11 H 1.460508 -0.142062 0.420174 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8695(4) 0.4325(6) 0.21581(18) 0.0471(11) Uani 1 1 d . . . . .
H12 H 0.871453 0.470572 0.173421 0.057 Uiso 1 1 calc R U . . .
Cu1 Cu 0.77299(5) 0.49080(6) 0.45930(2) 0.03772(15) Uani 1 1 d . . . . .
Cu2 Cu 1.07605(4) 0.23519(6) 0.47386(2) 0.03422(14) Uani 1 1 d . . . . .
Cu3 Cu 1.07220(5) 0.53511(6) 0.40678(2) 0.03727(15) Uani 1 1 d . . . . .
N1 N 0.7153(3) 0.6513(4) 0.38303(13) 0.0304(7) Uani 1 1 d . . . . .
N2 N 0.8002(3) 0.8557(4) 0.31266(14) 0.0389(8) Uani 1 1 d . . . . .
N3 N 0.7606(3) 0.2680(4) 0.29143(15) 0.0381(8) Uani 1 1 d . . . . .
N4 N 0.9677(3) 0.4235(4) 0.32617(14) 0.0308(7) Uani 1 1 d . . . . .
N5 N 1.2597(3) 0.1697(4) 0.44769(13) 0.0280(7) Uani 1 1 d . . . . .
N6 N 1.4604(3) 0.2675(4) 0.40489(16) 0.0376(8) Uani 1 1 d . . . . .
S1 S 0.96481(9) 0.78751(12) 0.42198(4) 0.0298(2) Uani 1 1 d . . . . .
S2 S 0.86132(9) 0.25067(12) 0.41745(4) 0.0289(2) Uani 1 1 d . . . . .
S3 S 1.29720(9) 0.51006(13) 0.44234(5) 0.0304(2) 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 N2 1.328(4) . ?
C1 N1 1.349(5) . ?
C1 S1 1.768(3) . ?
C2 N2 1.331(5) . ?
C2 C3 1.369(6) . ?
C3 C4 1.379(5) . ?
C4 N1 1.340(4) . ?
C5 N4 1.345(5) . ?
C5 N3 1.343(4) . ?
C5 S2 1.749(4) . ?
C6 N3 1.346(5) . ?
C6 C12 1.363(6) . ?
C7 N4 1.342(5) . ?
C7 C12 1.365(5) . ?
C8 N6 1.333(4) . ?
C8 N5 1.354(4) . ?
C8 S3 1.763(4) . ?
C9 N5 1.342(5) . ?
C9 C11 1.372(5) . ?
C10 N6 1.322(5) . ?
C10 C11 1.373(5) . ?
Cu1 N1 2.034(3) . ?
Cu1 S3 2.2364(10) 3_766 ?
Cu1 S2 2.2791(10) . ?
Cu1 Cu2 2.8440(7) 3_766 ?
Cu1 Cu3 2.9814(7) 3_766 ?
Cu2 N5 2.004(3) . ?
Cu2 S1 2.2547(10) 3_766 ?
Cu2 S2 2.2571(9) . ?
Cu2 Cu3 2.7168(7) . ?
Cu3 N4 2.031(3) . ?
Cu3 S3 2.2242(10) . ?
Cu3 S1 2.2692(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 125.7(3) . . ?
N2 C1 S1 116.7(3) . . ?
N1 C1 S1 117.6(3) . . ?
N2 C2 C3 123.4(4) . . ?
C2 C3 C4 117.0(4) . . ?
N1 C4 C3 121.2(4) . . ?
N4 C5 N3 124.5(3) . . ?
N4 C5 S2 116.9(2) . . ?
N3 C5 S2 118.6(3) . . ?
N3 C6 C12 123.1(4) . . ?
N4 C7 C12 121.2(4) . . ?
N6 C8 N5 124.6(3) . . ?
N6 C8 S3 117.2(3) . . ?
N5 C8 S3 118.1(3) . . ?
N5 C9 C11 122.2(4) . . ?
N6 C10 C11 123.2(4) . . ?
C9 C11 C10 116.5(4) . . ?
C7 C12 C6 117.7(4) . . ?
N1 Cu1 S3 128.60(9) . 3_766 ?
N1 Cu1 S2 106.72(9) . . ?
S3 Cu1 S2 121.48(4) 3_766 . ?
N1 Cu1 Cu2 89.28(9) . 3_766 ?
S3 Cu1 Cu2 76.10(3) 3_766 3_766 ?
S2 Cu1 Cu2 127.21(3) . 3_766 ?
N1 Cu1 Cu3 144.79(9) . 3_766 ?
S3 Cu1 Cu3 47.88(3) 3_766 3_766 ?
S2 Cu1 Cu3 97.43(3) . 3_766 ?
Cu2 Cu1 Cu3 55.537(16) 3_766 3_766 ?
N5 Cu2 S1 121.25(8) . 3_766 ?
N5 Cu2 S2 132.20(8) . . ?
S1 Cu2 S2 103.24(4) 3_766 . ?
N5 Cu2 Cu3 91.81(9) . . ?
S1 Cu2 Cu3 124.44(3) 3_766 . ?
S2 Cu2 Cu3 75.00(3) . . ?
N5 Cu2 Cu1 84.35(9) . 3_766 ?
S1 Cu2 Cu1 74.87(3) 3_766 3_766 ?
S2 Cu2 Cu1 126.45(3) . 3_766 ?
Cu3 Cu2 Cu1 64.799(18) . 3_766 ?
N4 Cu3 S3 126.63(9) . . ?
N4 Cu3 S1 107.24(9) . . ?
S3 Cu3 S1 118.81(4) . . ?
N4 Cu3 Cu2 91.34(9) . . ?
S3 Cu3 Cu2 79.06(3) . . ?
S1 Cu3 Cu2 130.46(3) . . ?
N4 Cu3 Cu1 150.59(9) . 3_766 ?
S3 Cu3 Cu1 48.23(3) . 3_766 ?
S1 Cu3 Cu1 96.54(3) . 3_766 ?
Cu2 Cu3 Cu1 59.664(16) . 3_766 ?
C4 N1 C1 116.8(3) . . ?
C4 N1 Cu1 123.6(3) . . ?
C1 N1 Cu1 117.6(2) . . ?
C1 N2 C2 115.8(3) . . ?
C6 N3 C5 115.8(3) . . ?
C7 N4 C5 117.8(3) . . ?
C7 N4 Cu3 124.5(3) . . ?
C5 N4 Cu3 115.1(2) . . ?
C9 N5 C8 116.3(3) . . ?
C9 N5 Cu2 124.8(3) . . ?
C8 N5 Cu2 118.8(2) . . ?
C10 N6 C8 116.8(3) . . ?
C1 S1 Cu2 111.25(12) . 3_766 ?
C1 S1 Cu3 100.90(12) . . ?
Cu2 S1 Cu3 102.09(4) 3_766 . ?
C5 S2 Cu2 112.41(12) . . ?
C5 S2 Cu1 99.33(12) . . ?
Cu2 S2 Cu1 102.58(4) . . ?
C8 S3 Cu3 107.30(11) . . ?
C8 S3 Cu1 104.02(12) . 3_766 ?
Cu3 S3 Cu1 83.88(4) . 3_766 ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.511
_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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2050021'
loop_
_audit_author_name
_audit_author_address
'Jiang-Feng Song'
;North University of China
China
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Cu5 N9 S3'
_chemical_formula_weight         828.38

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'
Cu Cu 0.3201 1.2651 '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                   12.5044(8)
_cell_length_b                   17.1384(11)
_cell_length_c                   15.2420(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.776(2)
_cell_angle_gamma                90
_cell_volume                     3219.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6839
_cell_measurement_theta_min      2.961
_cell_measurement_theta_max      26.756

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   0.393
_exptl_transmission_factor_max   0.499
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.472
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Higashi, T. (1995).'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49391
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.961
_diffrn_reflns_theta_max         26.756
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6839
_reflns_number_gt                4684
_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0539P)²+3.4605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6839
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_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 0.3633(3) 0.1999(2) -0.0128(3) 0.0459(9) Uani 1 1 d . . . . .
C2 C 0.4276(4) 0.2637(3) -0.1265(3) 0.0604(12) Uani 1 1 d . . . . .
C3 C 0.3667(5) 0.3274(3) -0.1112(4) 0.0747(15) Uani 1 1 d . . . . .
H3 H 0.368129 0.372383 -0.145208 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3031(5) 0.3247(3) -0.0452(4) 0.0683(14) Uani 1 1 d . . . . .
C5 C 0.2293(6) 0.3898(4) -0.0275(5) 0.102(2) Uani 1 1 d . . . . .
H5A H 0.156864 0.370134 -0.030722 0.152 Uiso 1 1 calc R U . . .
H5B H 0.229739 0.430077 -0.071211 0.152 Uiso 1 1 calc R U . . .
H5C H 0.254139 0.410829 0.030784 0.152 Uiso 1 1 calc R U . . .
C6 C 0.4996(5) 0.2620(4) -0.1949(4) 0.0804(17) Uani 1 1 d . . . . .
H6A H 0.573539 0.269408 -0.166581 0.121 Uiso 1 1 calc R U . . .
H6B H 0.479061 0.303040 -0.237310 0.121 Uiso 1 1 calc R U . . .
H6C H 0.492607 0.212572 -0.224898 0.121 Uiso 1 1 calc R U . . .
C7 C 0.7166(3) -0.0200(2) 0.2204(3) 0.0434(9) Uani 1 1 d . . . . .
C8 C 0.8759(4) -0.0201(3) 0.1614(4) 0.0605(12) Uani 1 1 d . . . . .
C9 C 0.9319(5) -0.0336(4) 0.2458(4) 0.0773(16) Uani 1 1 d . . . . .
H9 H 1.007125 -0.037706 0.255726 0.093 Uiso 1 1 calc R U . . .
C10 C 0.8755(4) -0.0409(3) 0.3154(3) 0.0660(13) Uani 1 1 d . . . . .
C11 C 0.9317(5) -0.0585(5) 0.4086(4) 0.102(2) Uani 1 1 d . . . . .
H11A H 0.885871 -0.043326 0.450186 0.153 Uiso 1 1 calc R U . . .
H11B H 0.998706 -0.029995 0.420827 0.153 Uiso 1 1 calc R U . . .
H11C H 0.946471 -0.113398 0.414241 0.153 Uiso 1 1 calc R U . . .
C12 C 0.9302(5) -0.0082(4) 0.0834(4) 0.0867(19) Uani 1 1 d . . . . .
H12A H 0.895005 -0.039472 0.034599 0.130 Uiso 1 1 calc R U . . .
H12B H 1.004975 -0.023312 0.098330 0.130 Uiso 1 1 calc R U . . .
H12C H 0.925702 0.045814 0.066559 0.130 Uiso 1 1 calc R U . . .
C13 C 0.6960(3) 0.1732(2) 0.0288(3) 0.0459(9) Uani 1 1 d . . . . .
C14 C 0.6663(4) 0.2255(3) 0.1621(3) 0.0615(12) Uani 1 1 d . . . . .
C15 C 0.7430(5) 0.2810(3) 0.1541(4) 0.0716(15) Uani 1 1 d . . . . .
H15 H 0.762776 0.317178 0.199449 0.086 Uiso 1 1 calc R U . . .
C16 C 0.7907(4) 0.2834(3) 0.0798(4) 0.0631(13) Uani 1 1 d . . . . .
C17 C 0.6030(6) 0.2226(4) 0.2377(4) 0.0872(19) Uani 1 1 d . . . . .
H17A H 0.528031 0.233574 0.215512 0.131 Uiso 1 1 calc R U . . .
H17B H 0.631231 0.260751 0.281690 0.131 Uiso 1 1 calc R U . . .
H17C H 0.609454 0.171569 0.264061 0.131 Uiso 1 1 calc R U . . .
C18 C 0.8691(5) 0.3466(3) 0.0650(4) 0.0834(18) Uani 1 1 d . . . . .
H18A H 0.941962 0.328919 0.085105 0.125 Uiso 1 1 calc R U . . .
H18B H 0.855503 0.392300 0.097832 0.125 Uiso 1 1 calc R U . . .
H18C H 0.859750 0.358862 0.002751 0.125 Uiso 1 1 calc R U . . .
C19 C 0.7994(4) 0.2263(4) -0.2080(3) 0.0685(14) Uani 1 1 d . . . . .
C20 C 0.0723(4) 0.1993(4) 0.0321(4) 0.0694(14) Uani 1 1 d . . . . .
C21 C 0.2256(9) 0.0469(7) 0.3251(6) 0.133(3) Uani 1 1 d . . . . .
C22 C 0.2951(14) 0.0315(9) 0.2610(11) 0.264(9) Uani 1 1 d . . . . .
H22A H 0.333651 -0.016458 0.275917 0.397 Uiso 1 1 calc R U . . .
H22B H 0.346102 0.073448 0.261600 0.397 Uiso 1 1 calc R U . . .
H22C H 0.252072 0.027187 0.202746 0.397 Uiso 1 1 calc R U . . .
Cu1 Cu 0.20283(5) 0.23045(5) 0.10153(4) 0.0719(2) Uani 1 1 d . . . . .
Cu2 Cu 0.49444(5) 0.09361(3) -0.09405(4) 0.05485(17) Uani 1 1 d . . . . .
Cu3 Cu 0.67153(5) -0.01135(3) 0.02765(4) 0.05470(17) Uani 1 1 d . . . . .
Cu4 Cu 0.53357(5) 0.08311(3) 0.10085(4) 0.05370(16) Uani 1 1 d . . . . .
Cu5 Cu 0.85384(5) 0.20735(4) -0.08946(4) 0.0664(2) Uani 1 1 d . . . . .
N1 N 0.3032(3) 0.2605(2) 0.0052(2) 0.0525(9) Uani 1 1 d . . . . .
N2 N 0.4231(3) 0.1985(2) -0.0774(2) 0.0489(8) Uani 1 1 d . . . . .
N3 N 0.7663(3) -0.0156(2) 0.1483(3) 0.0517(9) Uani 1 1 d . . . . .
N4 N 0.7677(3) -0.0316(2) 0.3029(2) 0.0559(9) Uani 1 1 d . . . . .
N5 N 0.6431(3) 0.1700(2) 0.0982(2) 0.0509(9) Uani 1 1 d . . . . .
N6 N 0.7675(3) 0.2289(2) 0.0161(2) 0.0521(9) Uani 1 1 d . . . . .
N7 N 0.7657(4) 0.2402(3) -0.2812(3) 0.0863(15) Uani 1 1 d . . . . .
N8 N -0.0075(4) 0.1893(4) -0.0160(3) 0.0829(14) Uani 1 1 d . . . . .
N9 N 0.1718(8) 0.0557(6) 0.3739(6) 0.148(3) Uani 1 1 d . . . . .
S1 S 0.36008(9) 0.11818(6) 0.05638(7) 0.0480(3) Uani 1 1 d . . . . .
S2 S 0.57456(10) -0.01158(6) 0.20320(7) 0.0487(3) Uani 1 1 d . . . . .
S3 S 0.67609(9) 0.09898(6) -0.05127(7) 0.0477(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.334(5) . ?
C1 N1 1.336(5) . ?
C1 S1 1.759(4) . ?
C2 N2 1.351(6) . ?
C2 C3 1.375(7) . ?
C2 C6 1.489(7) . ?
C3 C4 1.385(8) . ?
C4 N1 1.342(6) . ?
C4 C5 1.501(7) . ?
C7 N4 1.325(5) . ?
C7 N3 1.353(6) . ?
C7 S2 1.757(4) . ?
C8 N3 1.353(6) . ?
C8 C9 1.376(8) . ?
C8 C12 1.480(8) . ?
C9 C10 1.375(8) . ?
C10 N4 1.339(6) . ?
C10 C11 1.504(7) . ?
C13 N5 1.341(5) . ?
C13 N6 1.345(5) . ?
C13 S3 1.751(4) . ?
C14 N5 1.357(6) . ?
C14 C15 1.371(7) . ?
C14 C17 1.505(7) . ?
C15 C16 1.368(7) . ?
C16 N6 1.342(6) . ?
C16 C18 1.502(7) . ?
C19 N7 1.150(7) . ?
C19 Cu5 1.848(5) . ?
C20 N8 1.146(7) . ?
C20 Cu1 1.866(6) . ?
C21 N9 1.096(11) . ?
C21 C22 1.438(15) . ?
Cu1 N7 1.893(5) 4_566 ?
Cu1 N1 2.151(4) . ?
Cu2 N2 2.042(4) . ?
Cu2 S2 2.2362(13) 3_655 ?
Cu2 S3 2.2562(13) . ?
Cu2 Cu3 2.8341(8) 3_655 ?
Cu2 Cu4 2.9332(9) . ?
Cu2 Cu4 3.0485(9) 3_655 ?
Cu3 N3 2.013(4) . ?
Cu3 S1 2.2308(12) 3_655 ?
Cu3 S3 2.2470(12) . ?
Cu3 Cu4 2.7378(8) . ?
Cu4 N5 2.028(4) . ?
Cu4 S1 2.2422(13) . ?
Cu4 S2 2.2490(12) . ?
Cu5 N8 1.923(5) 1_655 ?
Cu5 N6 2.117(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 124.8(4) . . ?
N2 C1 S1 120.0(3) . . ?
N1 C1 S1 115.1(3) . . ?
N2 C2 C3 119.1(5) . . ?
N2 C2 C6 117.3(5) . . ?
C3 C2 C6 123.5(5) . . ?
C2 C3 C4 120.0(5) . . ?
N1 C4 C3 119.9(5) . . ?
N1 C4 C5 116.6(5) . . ?
C3 C4 C5 123.5(5) . . ?
N4 C7 N3 124.5(4) . . ?
N4 C7 S2 117.8(3) . . ?
N3 C7 S2 117.8(3) . . ?
N3 C8 C9 119.3(5) . . ?
N3 C8 C12 117.7(5) . . ?
C9 C8 C12 123.0(5) . . ?
C10 C9 C8 119.4(5) . . ?
N4 C10 C9 121.0(5) . . ?
N4 C10 C11 117.1(5) . . ?
C9 C10 C11 121.9(5) . . ?
N5 C13 N6 124.9(4) . . ?
N5 C13 S3 119.3(3) . . ?
N6 C13 S3 115.8(3) . . ?
N5 C14 C15 119.4(5) . . ?
N5 C14 C17 116.7(5) . . ?
C15 C14 C17 123.9(5) . . ?
C16 C15 C14 120.3(5) . . ?
N6 C16 C15 120.5(5) . . ?
N6 C16 C18 117.4(5) . . ?
C15 C16 C18 122.2(5) . . ?
N7 C19 Cu5 178.1(6) . . ?
N8 C20 Cu1 171.2(6) . . ?
N9 C21 C22 177.3(14) . . ?
C20 Cu1 N7 142.6(2) . 4_566 ?
C20 Cu1 N1 103.7(2) . . ?
N7 Cu1 N1 112.6(2) 4_566 . ?
N2 Cu2 S2 121.63(11) . 3_655 ?
N2 Cu2 S3 111.58(11) . . ?
S2 Cu2 S3 118.88(5) 3_655 . ?
N2 Cu2 Cu3 91.82(10) . 3_655 ?
S2 Cu2 Cu3 74.90(3) 3_655 3_655 ?
S3 Cu2 Cu3 132.80(4) . 3_655 ?
N2 Cu2 Cu4 85.96(10) . . ?
S2 Cu2 Cu4 133.77(4) 3_655 . ?
S3 Cu2 Cu4 73.93(3) . . ?
Cu3 Cu2 Cu4 67.30(2) 3_655 . ?
N2 Cu2 Cu4 145.99(10) . 3_655 ?
S2 Cu2 Cu4 47.36(3) 3_655 3_655 ?
S3 Cu2 Cu4 98.89(4) . 3_655 ?
Cu3 Cu2 Cu4 55.327(18) 3_655 3_655 ?
Cu4 Cu2 Cu4 88.39(2) . 3_655 ?
N3 Cu3 S1 120.93(11) . 3_655 ?
N3 Cu3 S3 117.09(11) . . ?
S1 Cu3 S3 113.67(5) 3_655 . ?
N3 Cu3 Cu4 87.88(11) . . ?
S1 Cu3 Cu4 131.05(4) 3_655 . ?
S3 Cu3 Cu4 78.21(3) . . ?
N3 Cu3 Cu2 90.49(11) . 3_655 ?
S1 Cu3 Cu2 74.20(3) 3_655 3_655 ?
S3 Cu3 Cu2 134.15(4) . 3_655 ?
Cu4 Cu3 Cu2 66.31(2) . 3_655 ?
N5 Cu4 S1 114.76(11) . . ?
N5 Cu4 S2 117.94(11) . . ?
S1 Cu4 S2 119.87(5) . . ?
N5 Cu4 Cu3 87.25(10) . . ?
S1 Cu4 Cu3 132.81(4) . . ?
S2 Cu4 Cu3 76.76(3) . . ?
N5 Cu4 Cu2 86.10(10) . . ?
S1 Cu4 Cu2 72.00(3) . . ?
S2 Cu4 Cu2 136.55(4) . . ?
Cu3 Cu4 Cu2 68.39(2) . . ?
N5 Cu4 Cu2 143.42(11) . 3_655 ?
S1 Cu4 Cu2 99.00(4) . 3_655 ?
S2 Cu4 Cu2 47.01(3) . 3_655 ?
Cu3 Cu4 Cu2 58.36(2) . 3_655 ?
Cu2 Cu4 Cu2 91.61(2) . 3_655 ?
C19 Cu5 N8 138.1(2) . 1_655 ?
C19 Cu5 N6 124.1(2) . . ?
N8 Cu5 N6 96.40(18) 1_655 . ?
C1 N1 C4 117.8(4) . . ?
C1 N1 Cu1 111.6(3) . . ?
C4 N1 Cu1 130.0(3) . . ?
C1 N2 C2 118.3(4) . . ?
C1 N2 Cu2 114.8(3) . . ?
C2 N2 Cu2 126.8(3) . . ?
C7 N3 C8 118.0(4) . . ?
C7 N3 Cu3 117.7(3) . . ?
C8 N3 Cu3 124.1(3) . . ?
C7 N4 C10 117.7(4) . . ?
C13 N5 C14 117.6(4) . . ?
C13 N5 Cu4 118.1(3) . . ?
C14 N5 Cu4 124.3(3) . . ?
C16 N6 C13 117.2(4) . . ?
C16 N6 Cu5 126.5(3) . . ?
C13 N6 Cu5 115.0(3) . . ?
C19 N7 Cu1 175.3(6) . 4_665 ?
C20 N8 Cu5 161.7(6) . 1_455 ?
C1 S1 Cu3 109.23(15) . 3_655 ?
C1 S1 Cu4 106.00(15) . . ?
Cu3 S1 Cu4 91.24(5) 3_655 . ?
C7 S2 Cu2 108.18(14) . 3_655 ?
C7 S2 Cu4 105.58(14) . . ?
Cu2 S2 Cu4 85.64(5) 3_655 . ?
C13 S3 Cu3 104.56(14) . . ?
C13 S3 Cu2 104.38(15) . . ?
Cu3 S3 Cu2 90.26(4) . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2050022'
loop_
_audit_author_name
_audit_author_address
'Jiang-Feng Song'
;North University of China
China
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H15 Cu5 N8 S3'
_chemical_formula_weight         745.25

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'
Cu Cu 0.3201 1.2651 '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                   11.1562(4)
_cell_length_b                   19.4095(7)
_cell_length_c                   12.6343(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6790(10)
_cell_angle_gamma                90
_cell_volume                     2734.61(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4863
_cell_measurement_theta_min      3.189
_cell_measurement_theta_max      25.098

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   0.338
_exptl_transmission_factor_max   0.461
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    4.075
_shelx_estimated_absorpt_T_min   0.395
_shelx_estimated_absorpt_T_max   0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Higashi, T. (1995).'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37898
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.189
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.098
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4863
_reflns_number_gt                3157
_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0784P)²+3.6325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4863
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.007
_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 0.3526(7) 0.1553(4) 0.1130(6) 0.063(2) Uani 1 1 d . . . . .
C2 C 0.1983(10) 0.1758(6) -0.0032(8) 0.093(3) Uani 1 1 d . . . . .
H2 H 0.148828 0.161686 -0.059686 0.111 Uiso 1 1 calc R U . . .
C3 C 0.1770(10) 0.2386(6) 0.0426(9) 0.100(3) Uani 1 1 d . . . . .
H3 H 0.116553 0.267448 0.016435 0.120 Uiso 1 1 calc R U . . .
C4 C 0.2494(9) 0.2576(5) 0.1302(7) 0.076(2) Uani 1 1 d . . . . .
C5 C 0.2398(10) 0.3247(6) 0.1843(10) 0.100(3) Uani 1 1 d . . . . .
H5A H 0.227241 0.317285 0.258231 0.151 Uiso 1 1 calc R U . . .
H5B H 0.173465 0.350064 0.153848 0.151 Uiso 1 1 calc R U . . .
H5C H 0.312492 0.350333 0.175840 0.151 Uiso 1 1 calc R U . . .
C6 C 0.4822(7) 0.1636(4) -0.1686(6) 0.063(2) Uani 1 1 d . . . . .
C7 C 0.5799(11) 0.2429(6) -0.0625(9) 0.098(3) Uani 1 1 d . . . . .
H7 H 0.627619 0.253712 -0.003217 0.118 Uiso 1 1 calc R U . . .
C8 C 0.5409(14) 0.2946(6) -0.1294(11) 0.120(5) Uani 1 1 d . . . . .
H8 H 0.561606 0.340138 -0.115318 0.145 Uiso 1 1 calc R U . . .
C9 C 0.4718(11) 0.2785(5) -0.2167(9) 0.094(3) Uani 1 1 d . . . . .
C10 C 0.4256(16) 0.3320(6) -0.2948(10) 0.133(5) Uani 1 1 d . . . . .
H10A H 0.457914 0.323084 -0.363026 0.199 Uiso 1 1 calc R U . . .
H10B H 0.449923 0.376973 -0.271077 0.199 Uiso 1 1 calc R U . . .
H10C H 0.339670 0.329769 -0.299765 0.199 Uiso 1 1 calc R U . . .
C11 C 0.1660(8) -0.0422(4) 0.0852(8) 0.072(2) Uani 1 1 d . . . . .
C12 C -0.0011(11) -0.0473(6) 0.1842(11) 0.104(4) Uani 1 1 d . . . . .
H12 H -0.081386 -0.058877 0.190838 0.125 Uiso 1 1 calc R U . . .
C13 C 0.0585(11) -0.0204(6) 0.2696(10) 0.097(3) Uani 1 1 d . . . . .
H13 H 0.019288 -0.011630 0.332171 0.116 Uiso 1 1 calc R U . . .
C14 C 0.1800(10) -0.0063(5) 0.2610(9) 0.089(3) Uani 1 1 d . . . . .
C15 C 0.2568(13) 0.0218(7) 0.3528(9) 0.115(4) Uani 1 1 d . . . . .
H15A H 0.316990 -0.011488 0.372753 0.173 Uiso 1 1 calc R U . . .
H15B H 0.207028 0.030728 0.411981 0.173 Uiso 1 1 calc R U . . .
H15C H 0.294678 0.063745 0.331555 0.173 Uiso 1 1 calc R U . . .
C16 C 0.5878(9) 0.2813(5) 0.2403(7) 0.078(3) Uani 1 1 d . . . . .
C17 C 0.3753(9) 0.1793(6) -0.4939(7) 0.083(3) Uani 1 1 d . . . . .
Cu1 Cu 0.33940(11) 0.04876(6) -0.05096(9) 0.0763(9) Uani 1 1 d . . . . .
Cu2 Cu 0.58794(10) 0.00678(6) -0.14688(9) 0.0763(9) Uani 1 1 d . . . . .
Cu3 Cu 0.58966(11) 0.09823(6) 0.01723(9) 0.0772(9) Uani 1 1 d . . . . .
Cu4 Cu 0.45933(11) 0.22871(7) 0.29038(9) 0.0848(9) Uani 1 1 d . . . . .
Cu5 Cu 0.32302(11) 0.17996(7) -0.35576(9) 0.0846(9) Uani 1 1 d . . . . .
N1 N 0.2867(7) 0.1341(4) 0.0296(6) 0.077(2) Uani 1 1 d . . . . .
N2 N 0.3370(6) 0.2147(3) 0.1656(5) 0.0667(19) Uani 1 1 d . . . . .
N3 N 0.5497(7) 0.1769(4) -0.0816(6) 0.074(2) Uani 1 1 d . . . . .
N4 N 0.4434(7) 0.2129(4) -0.2373(6) 0.075(2) Uani 1 1 d . . . . .
N5 N 0.0500(8) -0.0581(5) 0.0900(7) 0.089(2) Uani 1 1 d . . . . .
N6 N 0.2339(7) -0.0183(4) 0.1688(6) 0.075(2) Uani 1 1 d . . . . .
N7 N 0.6697(9) 0.3068(5) 0.2045(7) 0.098(3) Uani 1 1 d . . . . .
N8 N 0.4059(8) 0.1942(6) -0.5781(8) 0.104(3) Uani 1 1 d . . . . .
S1 S 0.4734(2) 0.10437(11) 0.15989(17) 0.0701(10) Uani 1 1 d . . . . .
S2 S 0.4392(2) 0.07922(11) -0.19767(17) 0.0708(10) Uani 1 1 d . . . . .
S3 S 0.2336(2) -0.04839(12) -0.03752(19) 0.0743(10) 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 N1 1.331(10) . ?
C1 N2 1.346(10) . ?
C1 S1 1.759(8) . ?
C2 N1 1.332(13) . ?
C2 C3 1.373(15) . ?
C3 C4 1.401(14) . ?
C4 N2 1.349(11) . ?
C4 C5 1.476(14) . ?
C6 N3 1.340(11) . ?
C6 N4 1.355(10) . ?
C6 S2 1.743(8) . ?
C7 N3 1.345(13) . ?
C7 C8 1.375(16) . ?
C8 C9 1.363(15) . ?
C9 N4 1.336(12) . ?
C9 C10 1.511(15) . ?
C11 N5 1.334(12) . ?
C11 N6 1.363(11) . ?
C11 S3 1.748(10) . ?
C12 N5 1.351(15) . ?
C12 C13 1.355(17) . ?
C13 C14 1.390(16) . ?
C14 N6 1.346(12) . ?
C14 C15 1.522(16) . ?
C16 N7 1.143(12) . ?
C16 Cu4 1.884(10) . ?
C17 N8 1.163(12) . ?
C17 Cu5 1.856(10) . ?
Cu1 N1 2.040(8) . ?
Cu1 S3 2.233(3) . ?
Cu1 S2 2.268(3) . ?
Cu1 Cu2 2.8193(16) 3_655 ?
Cu1 Cu3 2.9879(16) 3_655 ?
Cu1 Cu3 3.0527(17) . ?
Cu2 N6 2.027(8) 3_655 ?
Cu2 S2 2.254(2) . ?
Cu2 S1 2.268(2) 3_655 ?
Cu2 Cu3 2.7290(16) . ?
Cu3 N3 2.013(7) . ?
Cu3 S3 2.204(3) 3_655 ?
Cu3 S1 2.255(3) . ?
Cu4 N8 1.904(11) 1_556 ?
Cu4 N2 2.072(7) . ?
Cu5 N7 1.910(10) 4_565 ?
Cu5 N4 2.082(8) . ?

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 C1 N2 125.4(7) . . ?
N1 C1 S1 119.5(6) . . ?
N2 C1 S1 115.1(6) . . ?
N1 C2 C3 122.9(9) . . ?
C2 C3 C4 117.6(9) . . ?
N2 C4 C3 119.7(9) . . ?
N2 C4 C5 116.9(9) . . ?
C3 C4 C5 123.4(9) . . ?
N3 C6 N4 123.4(8) . . ?
N3 C6 S2 119.9(6) . . ?
N4 C6 S2 116.6(6) . . ?
N3 C7 C8 120.8(10) . . ?
C9 C8 C7 119.5(10) . . ?
N4 C9 C8 120.0(9) . . ?
N4 C9 C10 116.9(10) . . ?
C8 C9 C10 123.0(10) . . ?
N5 C11 N6 124.1(9) . . ?
N5 C11 S3 118.0(7) . . ?
N6 C11 S3 117.8(7) . . ?
N5 C12 C13 123.5(11) . . ?
C12 C13 C14 118.0(11) . . ?
N6 C14 C13 119.7(10) . . ?
N6 C14 C15 117.7(10) . . ?
C13 C14 C15 122.6(10) . . ?
N7 C16 Cu4 172.4(10) . . ?
N8 C17 Cu5 165.2(11) . . ?
N1 Cu1 S3 119.2(2) . . ?
N1 Cu1 S2 110.6(2) . . ?
S3 Cu1 S2 123.72(10) . . ?
N1 Cu1 Cu2 87.0(2) . 3_655 ?
S3 Cu1 Cu2 75.44(7) . 3_655 ?
S2 Cu1 Cu2 133.55(8) . 3_655 ?
N1 Cu1 Cu3 141.6(2) . 3_655 ?
S3 Cu1 Cu3 47.26(7) . 3_655 ?
S2 Cu1 Cu3 103.37(7) . 3_655 ?
Cu2 Cu1 Cu3 55.97(4) 3_655 3_655 ?
N1 Cu1 Cu3 83.0(2) . . ?
S3 Cu1 Cu3 136.46(8) . . ?
S2 Cu1 Cu3 71.46(7) . . ?
Cu2 Cu1 Cu3 68.48(4) 3_655 . ?
Cu3 Cu1 Cu3 91.37(5) 3_655 . ?
N6 Cu2 S2 127.5(2) 3_655 . ?
N6 Cu2 S1 112.9(2) 3_655 3_655 ?
S2 Cu2 S1 110.78(9) . 3_655 ?
N6 Cu2 Cu3 92.7(2) 3_655 . ?
S2 Cu2 Cu3 78.43(7) . . ?
S1 Cu2 Cu3 132.01(8) 3_655 . ?
N6 Cu2 Cu1 84.6(2) 3_655 3_655 ?
S2 Cu2 Cu1 132.93(8) . 3_655 ?
S1 Cu2 Cu1 77.21(7) 3_655 3_655 ?
Cu3 Cu2 Cu1 65.14(4) . 3_655 ?
N3 Cu3 S3 125.9(2) . 3_655 ?
N3 Cu3 S1 109.5(2) . . ?
S3 Cu3 S1 117.64(10) 3_655 . ?
N3 Cu3 Cu2 91.5(2) . . ?
S3 Cu3 Cu2 77.83(7) 3_655 . ?
S1 Cu3 Cu2 130.57(8) . . ?
N3 Cu3 Cu1 149.9(2) . 3_655 ?
S3 Cu3 Cu1 48.09(7) 3_655 3_655 ?
S1 Cu3 Cu1 95.32(7) . 3_655 ?
Cu2 Cu3 Cu1 58.89(4) . 3_655 ?
N3 Cu3 Cu1 83.1(2) . . ?
S3 Cu3 Cu1 134.61(8) 3_655 . ?
S1 Cu3 Cu1 72.49(7) . . ?
Cu2 Cu3 Cu1 66.11(4) . . ?
Cu1 Cu3 Cu1 88.63(5) 3_655 . ?
C16 Cu4 N8 138.1(4) . 1_556 ?
C16 Cu4 N2 107.8(3) . . ?
N8 Cu4 N2 113.7(3) 1_556 . ?
C17 Cu5 N7 133.3(4) . 4_565 ?
C17 Cu5 N4 117.6(4) . . ?
N7 Cu5 N4 103.8(4) 4_565 . ?
C1 N1 C2 116.5(8) . . ?
C1 N1 Cu1 119.0(6) . . ?
C2 N1 Cu1 124.0(7) . . ?
C1 N2 C4 117.9(7) . . ?
C1 N2 Cu4 113.3(5) . . ?
C4 N2 Cu4 128.8(6) . . ?
C6 N3 C7 117.5(8) . . ?
C6 N3 Cu3 118.2(6) . . ?
C7 N3 Cu3 124.2(7) . . ?
C9 N4 C6 118.7(8) . . ?
C9 N4 Cu5 125.2(6) . . ?
C6 N4 Cu5 115.5(6) . . ?
C11 N5 C12 116.1(9) . . ?
C14 N6 C11 118.5(8) . . ?
C14 N6 Cu2 124.3(7) . 3_655 ?
C11 N6 Cu2 117.1(6) . 3_655 ?
C16 N7 Cu5 162.0(10) . 4_666 ?
C17 N8 Cu4 173.5(10) . 1_554 ?
C1 S1 Cu3 102.3(3) . . ?
C1 S1 Cu2 106.5(3) . 3_655 ?
Cu3 S1 Cu2 94.08(9) . 3_655 ?
C6 S2 Cu2 109.3(3) . . ?
C6 S2 Cu1 102.2(3) . . ?
Cu2 S2 Cu1 88.83(9) . . ?
C11 S3 Cu3 109.6(3) . 3_655 ?
C11 S3 Cu1 104.6(3) . . ?
Cu3 S3 Cu1 84.65(9) 3_655 . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2050020'
loop_
_audit_author_name
_audit_author_address
'Jiang-Feng Song'
;North University of China
China
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H15 Cu4 N7 S4'
_chemical_formula_weight         687.75

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'
Cu Cu 0.3201 1.2651 '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                   11.5954(4)
_cell_length_b                   10.7363(4)
_cell_length_c                   19.2450(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.5000(10)
_cell_angle_gamma                90
_cell_volume                     2297.18(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5273
_cell_measurement_theta_min      3.088
_cell_measurement_theta_max      27.536

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   0.265
_exptl_transmission_factor_max   0.380
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    4.036
_shelx_estimated_absorpt_T_min   0.332
_shelx_estimated_absorpt_T_max   0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Higashi, T. (1995).'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35529
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.088
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5273
_reflns_number_gt                4305
_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0327P)²+0.7955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5273
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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 0.2135(3) 0.0523(3) 0.68362(17) 0.0491(7) Uani 1 1 d . . . . .
C2 C 0.0258(2) 0.3187(2) 0.92269(13) 0.0285(5) Uani 1 1 d . . . . .
C3 C -0.0257(3) 0.4859(3) 0.84980(18) 0.0559(8) Uani 1 1 d . . . . .
H3 H -0.033298 0.571723 0.843454 0.067 Uiso 1 1 calc R U . . .
C4 C -0.0593(3) 0.4113(3) 0.79019(16) 0.0500(8) Uani 1 1 d . . . . .
H4 H -0.091233 0.445067 0.744232 0.060 Uiso 1 1 calc R U . . .
C5 C -0.0449(2) 0.2855(3) 0.79962(14) 0.0394(6) Uani 1 1 d . . . . .
C6 C -0.0764(3) 0.1948(3) 0.73787(15) 0.0616(9) Uani 1 1 d . . . . .
H6A H -0.004003 0.159781 0.731354 0.092 Uiso 1 1 calc R U . . .
H6B H -0.119828 0.237162 0.694368 0.092 Uiso 1 1 calc R U . . .
H6C H -0.125463 0.129515 0.748344 0.092 Uiso 1 1 calc R U . . .
C7 C 0.2698(2) -0.1492(2) 1.13291(13) 0.0289(5) Uani 1 1 d . . . . .
C8 C 0.3890(3) -0.2955(3) 1.20179(18) 0.0595(9) Uani 1 1 d . . . . .
H8 H 0.439743 -0.321818 1.245992 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3650(3) -0.3765(3) 1.14465(19) 0.0570(8) Uani 1 1 d . . . . .
H9 H 0.398958 -0.455589 1.149758 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2894(2) -0.3381(2) 1.07952(17) 0.0408(6) Uani 1 1 d . . . . .
C11 C 0.2580(3) -0.4174(3) 1.0135(2) 0.0656(10) Uani 1 1 d . . . . .
H11A H 0.181776 -0.456802 1.008505 0.098 Uiso 1 1 calc R U . . .
H11B H 0.318804 -0.479954 1.017735 0.098 Uiso 1 1 calc R U . . .
H11C H 0.253274 -0.366719 0.971710 0.098 Uiso 1 1 calc R U . . .
C12 C 0.2566(2) -0.0142(2) 0.89813(13) 0.0274(5) Uani 1 1 d . . . . .
C13 C 0.4209(3) 0.0292(3) 0.86078(19) 0.0563(9) Uani 1 1 d . . . . .
H13 H 0.467141 0.016553 0.829042 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4578(3) 0.1159(3) 0.91401(19) 0.0550(8) Uani 1 1 d . . . . .
H14 H 0.527204 0.162182 0.918277 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3902(2) 0.1335(2) 0.96124(15) 0.0369(6) Uani 1 1 d . . . . .
C16 C 0.4233(3) 0.2259(3) 1.02168(17) 0.0538(8) Uani 1 1 d . . . . .
H16A H 0.376240 0.300126 1.007711 0.081 Uiso 1 1 calc R U . . .
H16B H 0.507168 0.246038 1.032105 0.081 Uiso 1 1 calc R U . . .
H16C H 0.407804 0.190988 1.064063 0.081 Uiso 1 1 calc R U . . .
Cu1 Cu 0.25822(4) -0.17368(3) 0.77704(2) 0.04999(11) Uani 1 1 d . . . . .
Cu2 Cu 0.17598(3) 0.08221(3) 1.01528(2) 0.03168(9) Uani 1 1 d . . . . .
Cu3 Cu 0.10564(3) -0.16284(3) 0.98920(2) 0.03476(9) Uani 1 1 d . . . . .
Cu4 Cu -0.00913(3) 0.05569(3) 0.89197(2) 0.03527(9) Uani 1 1 d . . . . .
N1 N 0.2245(3) 0.1557(2) 0.69668(16) 0.0629(8) Uani 1 1 d . . . . .
N2 N -0.00179(18) 0.23751(19) 0.86705(10) 0.0307(4) Uani 1 1 d . . . . .
N3 N 0.0177(2) 0.4412(2) 0.91700(13) 0.0452(6) Uani 1 1 d . . . . .
N4 N 0.24097(17) -0.22285(18) 1.07405(11) 0.0295(4) Uani 1 1 d . . . . .
N5 N 0.3432(2) -0.1803(2) 1.19737(12) 0.0453(6) Uani 1 1 d . . . . .
N6 N 0.32121(19) -0.0387(2) 0.85208(12) 0.0378(5) Uani 1 1 d . . . . .
N7 N 0.28886(16) 0.06743(18) 0.95305(10) 0.0276(4) Uani 1 1 d . . . . .
S1 S 0.19741(9) -0.09792(7) 0.66441(5) 0.0618(2) Uani 1 1 d . . . . .
S2 S 0.06884(5) 0.25701(5) 1.01117(3) 0.02803(13) Uani 1 1 d . . . . .
S3 S 0.20383(5) -0.00034(5) 1.12531(3) 0.02836(13) Uani 1 1 d . . . . .
S4 S 0.12011(5) -0.09363(6) 0.88305(3) 0.02934(14) 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 N1 1.138(4) . ?
C1 S1 1.653(3) . ?
C2 N3 1.321(3) . ?
C2 N2 1.347(3) . ?
C2 S2 1.762(2) . ?
C3 N3 1.337(4) . ?
C3 C4 1.363(4) . ?
C4 C5 1.366(4) . ?
C5 N2 1.353(3) . ?
C5 C6 1.499(4) . ?
C7 N5 1.332(3) . ?
C7 N4 1.344(3) . ?
C7 S3 1.760(2) . ?
C8 N5 1.339(4) . ?
C8 C9 1.367(5) . ?
C9 C10 1.373(4) . ?
C10 N4 1.350(3) . ?
C10 C11 1.486(4) . ?
C12 N6 1.339(3) . ?
C12 N7 1.342(3) . ?
C12 S4 1.748(2) . ?
C13 N6 1.336(4) . ?
C13 C14 1.360(4) . ?
C14 C15 1.371(4) . ?
C15 N7 1.343(3) . ?
C15 C16 1.494(4) . ?
Cu1 N1 1.895(3) 2_546 ?
Cu1 N6 2.030(2) . ?
Cu1 S1 2.2337(10) . ?
Cu2 N7 2.0157(19) . ?
Cu2 S3 2.2329(6) . ?
Cu2 S2 2.2396(6) . ?
Cu2 Cu4 2.7251(4) . ?
Cu2 Cu3 2.7580(4) . ?
Cu3 N4 2.022(2) . ?
Cu3 S4 2.2245(7) . ?
Cu3 S2 2.2598(7) 3_557 ?
Cu3 Cu4 3.0429(4) 3_557 ?
Cu3 Cu4 3.0599(5) . ?
Cu4 N2 2.018(2) . ?
Cu4 S4 2.2341(7) . ?
Cu4 S3 2.2659(7) 3_557 ?

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 C1 S1 179.8(3) . . ?
N3 C2 N2 125.7(2) . . ?
N3 C2 S2 116.62(19) . . ?
N2 C2 S2 117.61(17) . . ?
N3 C3 C4 122.8(3) . . ?
C3 C4 C5 118.3(3) . . ?
N2 C5 C4 120.1(3) . . ?
N2 C5 C6 117.0(3) . . ?
C4 C5 C6 122.9(3) . . ?
N5 C7 N4 125.3(2) . . ?
N5 C7 S3 116.94(19) . . ?
N4 C7 S3 117.79(17) . . ?
N5 C8 C9 123.3(3) . . ?
C8 C9 C10 118.4(3) . . ?
N4 C10 C9 119.3(3) . . ?
N4 C10 C11 117.6(3) . . ?
C9 C10 C11 123.1(3) . . ?
N6 C12 N7 124.5(2) . . ?
N6 C12 S4 116.42(18) . . ?
N7 C12 S4 119.06(17) . . ?
N6 C13 C14 122.9(3) . . ?
C13 C14 C15 118.5(3) . . ?
N7 C15 C14 119.7(2) . . ?
N7 C15 C16 117.7(2) . . ?
C14 C15 C16 122.6(2) . . ?
N1 Cu1 N6 120.71(11) 2_546 . ?
N1 Cu1 S1 126.24(9) 2_546 . ?
N6 Cu1 S1 112.39(7) . . ?
N7 Cu2 S3 126.07(6) . . ?
N7 Cu2 S2 119.49(6) . . ?
S3 Cu2 S2 107.19(2) . . ?
N7 Cu2 Cu4 87.60(6) . . ?
S3 Cu2 Cu4 130.57(2) . . ?
S2 Cu2 Cu4 76.408(18) . . ?
N7 Cu2 Cu3 91.44(6) . . ?
S3 Cu2 Cu3 75.494(18) . . ?
S2 Cu2 Cu3 131.34(2) . . ?
Cu4 Cu2 Cu3 67.840(12) . . ?
N4 Cu3 S4 127.18(6) . . ?
N4 Cu3 S2 110.41(6) . 3_557 ?
S4 Cu3 S2 116.58(2) . 3_557 ?
N4 Cu3 Cu2 92.03(6) . . ?
S4 Cu3 Cu2 75.692(19) . . ?
S2 Cu3 Cu2 130.21(2) 3_557 . ?
N4 Cu3 Cu4 83.12(6) . 3_557 ?
S4 Cu3 Cu4 134.72(2) . 3_557 ?
S2 Cu3 Cu4 69.606(18) 3_557 3_557 ?
Cu2 Cu3 Cu4 69.850(11) . 3_557 ?
N4 Cu3 Cu4 147.26(6) . . ?
S4 Cu3 Cu4 46.793(18) . . ?
S2 Cu3 Cu4 96.181(19) 3_557 . ?
Cu2 Cu3 Cu4 55.569(10) . . ?
Cu4 Cu3 Cu4 88.903(12) 3_557 . ?
N2 Cu4 S4 126.98(6) . . ?
N2 Cu4 S3 109.05(6) . 3_557 ?
S4 Cu4 S3 117.56(3) . 3_557 ?
N2 Cu4 Cu2 91.71(6) . . ?
S4 Cu4 Cu2 76.246(19) . . ?
S3 Cu4 Cu2 131.35(2) 3_557 . ?
N2 Cu4 Cu3 82.07(6) . 3_557 ?
S4 Cu4 Cu3 136.62(2) . 3_557 ?
S3 Cu4 Cu3 69.248(18) 3_557 3_557 ?
Cu2 Cu4 Cu3 70.904(12) . 3_557 ?
N2 Cu4 Cu3 147.87(6) . . ?
S4 Cu4 Cu3 46.532(17) . . ?
S3 Cu4 Cu3 97.515(19) 3_557 . ?
Cu2 Cu4 Cu3 56.590(10) . . ?
Cu3 Cu4 Cu3 91.097(13) 3_557 . ?
C1 N1 Cu1 177.2(3) . 2_556 ?
C2 N2 C5 117.1(2) . . ?
C2 N2 Cu4 116.98(15) . . ?
C5 N2 Cu4 124.57(18) . . ?
C2 N3 C3 115.9(3) . . ?
C7 N4 C10 118.4(2) . . ?
C7 N4 Cu3 116.33(15) . . ?
C10 N4 Cu3 124.40(18) . . ?
C7 N5 C8 115.3(3) . . ?
C13 N6 C12 115.9(2) . . ?
C13 N6 Cu1 127.02(18) . . ?
C12 N6 Cu1 117.07(16) . . ?
C12 N7 C15 118.4(2) . . ?
C12 N7 Cu2 115.90(15) . . ?
C15 N7 Cu2 125.65(17) . . ?
C1 S1 Cu1 98.84(11) . . ?
C2 S2 Cu2 110.56(8) . . ?
C2 S2 Cu3 99.04(8) . 3_557 ?
Cu2 S2 Cu3 96.45(2) . 3_557 ?
C7 S3 Cu2 112.43(8) . . ?
C7 S3 Cu4 99.54(8) . 3_557 ?
Cu2 S3 Cu4 95.47(2) . 3_557 ?
C12 S4 Cu3 108.14(8) . . ?
C12 S4 Cu4 103.47(8) . . ?
Cu3 S4 Cu4 86.67(2) . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.135

