# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2419561'
loop_
_audit_author_name
_audit_author_address
'Songsong Bao'
;Nanjing University
China
;
_audit_update_record             
;
2025-01-25 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C20 H19 Cu4.50 I2 N20 O S4 [+ solvent]'
_chemical_formula_sum            'C20 H19 Cu4.50 I2 N20 O S4 [+ solvent]'
_chemical_formula_weight         1223.52

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   7.1581(3)
_cell_length_b                   20.0986(11)
_cell_length_c                   13.7648(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.506(2)
_cell_angle_gamma                90
_cell_volume                     1947.11(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      3.010
_cell_measurement_theta_max      25.348

_exptl_crystal_description       rod-like
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_F_000             1175
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.269
_shelx_estimated_absorpt_T_min   0.361
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4449
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            46793
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             3547
_reflns_number_gt                3305
_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       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+13.4100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3547
_refine_ls_number_parameters     248
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 211220)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.022 0.250 0.119 193 78 ' '
2 -0.113 0.750 -0.119 194 78 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
Cu1 Cu 0.22035(10) 0.46819(4) 0.48241(5) 0.0364(2) Uani 1 1 d . . . . .
Cu2 Cu -0.15146(9) 0.68396(3) 0.38889(5) 0.02812(17) Uani 1 1 d . . . . .
Cu3 Cu 0.6117(5) 0.250000 0.5880(2) 0.0365(6) Uani 0.38 2 d S T P . .
Cu3' Cu 0.499(2) 0.250000 0.6122(10) 0.058(3) Uani 0.12 2 d S T P . .
I1 I 0.07885(7) 0.750000 0.52975(4) 0.02950(15) Uani 1 2 d S T P . .
I2 I -0.24498(7) 0.750000 0.21572(4) 0.03176(15) Uani 1 2 d S T P . .
O1W O 0.7428(8) 0.250000 0.7330(4) 0.0308(12) Uani 1 2 d S T P . .
H1WD H 0.724322 0.287960 0.756775 0.037 Uiso 0.5 1 d R U P . .
S1 S 0.03740(18) 0.59200(7) 0.38802(9) 0.0257(3) Uani 1 1 d . . . . .
S2 S 0.44057(17) 0.34959(6) 0.56789(8) 0.0210(3) Uani 1 1 d . U . . .
C1 C 0.1140(8) 0.3771(3) 0.3133(4) 0.0296(12) Uani 1 1 d . . . . .
H1 H 0.170866 0.338557 0.346050 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0180(7) 0.4771(3) 0.2825(3) 0.0224(10) Uani 1 1 d . . . . .
C3 C -0.0232(6) 0.5445(2) 0.2862(3) 0.0196(10) Uani 1 1 d . . . . .
C4 C -0.1647(7) 0.5309(3) 0.1120(4) 0.0257(11) Uani 1 1 d . . . . .
C5 C -0.0373(7) 0.4415(3) 0.1956(3) 0.0225(10) Uani 1 1 d . . . . .
C6 C 0.3659(7) 0.5670(3) 0.6379(4) 0.0233(10) Uani 1 1 d . . . . .
H6 H 0.307463 0.605150 0.604754 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4628(6) 0.4674(2) 0.6701(3) 0.0185(9) Uani 1 1 d . . . . .
C8 C 0.5060(6) 0.4005(2) 0.6686(3) 0.0183(9) Uani 1 1 d . . . . .
C9 C 0.6618(7) 0.4164(3) 0.8376(3) 0.0221(10) Uani 1 1 d . . . . .
C10 C 0.5252(6) 0.5047(2) 0.7548(3) 0.0194(10) Uani 1 1 d . . . . .
N1 N 0.1134(6) 0.4355(2) 0.3554(3) 0.0232(9) Uani 1 1 d . . . . .
N2 N 0.0234(7) 0.3779(2) 0.2166(3) 0.0297(10) Uani 1 1 d . . . . .
H2A H 0.007469 0.343893 0.175719 0.036 Uiso 1 1 calc R U . . .
N3 N -0.1158(6) 0.5690(2) 0.1963(3) 0.0233(9) Uani 1 1 d . . . . .
N4 N -0.1296(6) 0.4658(2) 0.1093(3) 0.0266(9) Uani 1 1 d . . . . .
N5 N -0.2538(7) 0.5621(2) 0.0316(3) 0.0338(11) Uani 1 1 d . . . . .
H5A H -0.289992 0.539859 -0.023658 0.041 Uiso 1 1 calc R U . . .
H5B H -0.276715 0.605085 0.033681 0.041 Uiso 1 1 calc R U . . .
N6 N 0.3618(6) 0.5082(2) 0.5976(3) 0.0200(8) Uani 1 1 d . . . . .
N7 N 0.4635(6) 0.5676(2) 0.7330(3) 0.0237(9) Uani 1 1 d . . . . .
H7A H 0.482706 0.602343 0.772474 0.028 Uiso 1 1 calc R U . . .
N8 N 0.6065(6) 0.3769(2) 0.7556(3) 0.0222(9) Uani 1 1 d . . . . .
N9 N 0.6251(6) 0.4815(2) 0.8408(3) 0.0233(9) Uani 1 1 d . . . . .
N10 N 0.7583(7) 0.3865(2) 0.9172(3) 0.0319(10) Uani 1 1 d . . . . .
H10A H 0.866286 0.368347 0.902545 0.048 Uiso 1 1 calc R U . . .
H10B H 0.685508 0.353827 0.936993 0.048 Uiso 1 1 calc R U . . .
H10C H 0.789224 0.416779 0.966662 0.048 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
Cu1 N1 1.894(4) . ?
Cu1 N6 1.898(4) . ?
Cu2 S1 2.2912(14) . ?
Cu2 S2 2.3538(14) 3_566 ?
Cu2 Cu2 2.6546(13) 4_575 ?
Cu2 I1 2.6596(7) . ?
Cu2 I2 2.7037(8) . ?
Cu2 Cu3' 2.819(14) 3_566 ?
Cu3 Cu3' 0.926(15) . ?
Cu3 O1W 2.045(6) . ?
Cu3 S2 2.337(2) 4_565 ?
Cu3 S2 2.337(2) . ?
Cu3 I1 2.973(4) 3_666 ?
Cu3' S2 2.112(4) 4_565 ?
Cu3' S2 2.112(4) . ?
Cu3' O1W 2.179(13) . ?
O1W H1WD 0.8499 . ?
O1W H1WD 0.8500 4_565 ?
S1 C3 1.685(5) . ?
S2 C8 1.718(5) . ?
C1 N1 1.310(7) . ?
C1 N2 1.370(7) . ?
C1 H1 0.9500 . ?
C2 N1 1.387(6) . ?
C2 C5 1.388(7) . ?
C2 C3 1.389(7) . ?
C3 N3 1.384(6) . ?
C4 N5 1.329(7) . ?
C4 N4 1.334(7) . ?
C4 N3 1.382(6) . ?
C5 N4 1.343(7) . ?
C5 N2 1.362(7) . ?
C6 N6 1.302(7) . ?
C6 N7 1.367(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(7) . ?
C7 N6 1.389(6) . ?
C7 C10 1.390(6) . ?
C8 N8 1.364(6) . ?
C9 N10 1.328(7) . ?
C9 N9 1.338(7) . ?
C9 N8 1.377(6) . ?
C10 N9 1.350(6) . ?
C10 N7 1.354(7) . ?
N2 H2A 0.8800 . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N7 H7A 0.8800 . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 H10C 0.9100 . ?

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 N6 169.36(18) . . ?
S1 Cu2 S2 108.48(5) . 3_566 ?
S1 Cu2 Cu2 143.77(4) . 4_575 ?
S2 Cu2 Cu2 106.64(3) 3_566 4_575 ?
S1 Cu2 I1 96.81(4) . . ?
S2 Cu2 I1 114.54(4) 3_566 . ?
Cu2 Cu2 I1 60.062(15) 4_575 . ?
S1 Cu2 I2 116.29(4) . . ?
S2 Cu2 I2 106.00(4) 3_566 . ?
Cu2 Cu2 I2 60.597(14) 4_575 . ?
I1 Cu2 I2 114.75(3) . . ?
S1 Cu2 Cu3' 154.31(16) . 3_566 ?
S2 Cu2 Cu3' 47.1(2) 3_566 3_566 ?
Cu2 Cu2 Cu3' 61.91(16) 4_575 3_566 ?
I1 Cu2 Cu3' 101.44(19) . 3_566 ?
I2 Cu2 Cu3' 71.8(3) . 3_566 ?
Cu3' Cu3 O1W 85.5(8) . . ?
Cu3' Cu3 S2 64.6(3) . 4_565 ?
O1W Cu3 S2 104.64(12) . 4_565 ?
Cu3' Cu3 S2 64.6(3) . . ?
O1W Cu3 S2 104.64(12) . . ?
S2 Cu3 S2 117.88(17) 4_565 . ?
Cu3' Cu3 I1 168.4(8) . 3_666 ?
O1W Cu3 I1 106.1(2) . 3_666 ?
S2 Cu3 I1 111.23(9) 4_565 3_666 ?
S2 Cu3 I1 111.23(9) . 3_666 ?
Cu3 Cu3' S2 92.1(6) . 4_565 ?
Cu3 Cu3' S2 92.1(6) . . ?
S2 Cu3' S2 142.7(6) 4_565 . ?
Cu3 Cu3' O1W 69.4(8) . . ?
S2 Cu3' O1W 108.0(3) 4_565 . ?
S2 Cu3' O1W 108.0(3) . . ?
Cu3 Cu3' Cu2 145.4(6) . 2_546 ?
S2 Cu3' Cu2 54.8(3) 4_565 2_546 ?
S2 Cu3' Cu2 108.4(5) . 2_546 ?
O1W Cu3' Cu2 125.9(6) . 2_546 ?
Cu3 Cu3' Cu2 145.4(6) . 3_566 ?
S2 Cu3' Cu2 108.4(5) 4_565 3_566 ?
S2 Cu3' Cu2 54.8(3) . 3_566 ?
O1W Cu3' Cu2 125.9(6) . 3_566 ?
Cu2 Cu3' Cu2 56.2(3) 2_546 3_566 ?
Cu2 I1 Cu2 59.88(3) . 4_575 ?
Cu2 I1 Cu3 91.55(5) . 3_666 ?
Cu2 I1 Cu3 91.55(5) 4_575 3_666 ?
Cu2 I2 Cu2 58.80(3) 4_575 . ?
Cu3 O1W Cu3' 25.1(4) . . ?
Cu3 O1W H1WD 107.5 . . ?
Cu3' O1W H1WD 97.8 . . ?
Cu3 O1W H1WD 107.45(6) . 4_565 ?
Cu3' O1W H1WD 97.8(2) . 4_565 ?
H1WD O1W H1WD 127.7 . 4_565 ?
C3 S1 Cu2 113.49(17) . . ?
C8 S2 Cu3' 108.7(4) . . ?
C8 S2 Cu3 110.77(18) . . ?
Cu3' S2 Cu3 23.3(4) . . ?
C8 S2 Cu2 95.12(16) . 3_566 ?
Cu3' S2 Cu2 78.1(5) . 3_566 ?
Cu3 S2 Cu2 101.00(10) . 3_566 ?
N1 C1 N2 112.3(5) . . ?
N1 C1 H1 123.8 . . ?
N2 C1 H1 123.8 . . ?
N1 C2 C5 109.7(5) . . ?
N1 C2 C3 129.8(4) . . ?
C5 C2 C3 120.5(5) . . ?
N3 C3 C2 112.5(4) . . ?
N3 C3 S1 123.4(4) . . ?
C2 C3 S1 124.0(4) . . ?
N5 C4 N4 120.3(5) . . ?
N5 C4 N3 116.6(5) . . ?
N4 C4 N3 123.1(5) . . ?
N4 C5 N2 128.0(4) . . ?
N4 C5 C2 126.2(5) . . ?
N2 C5 C2 105.8(4) . . ?
N6 C6 N7 112.6(4) . . ?
N6 C6 H6 123.7 . . ?
N7 C6 H6 123.7 . . ?
C8 C7 N6 130.8(4) . . ?
C8 C7 C10 120.0(4) . . ?
N6 C7 C10 109.2(4) . . ?
N8 C8 C7 114.1(4) . . ?
N8 C8 S2 121.7(4) . . ?
C7 C8 S2 124.3(4) . . ?
N10 C9 N9 119.4(4) . . ?
N10 C9 N8 116.4(5) . . ?
N9 C9 N8 124.2(4) . . ?
N9 C10 N7 128.1(4) . . ?
N9 C10 C7 125.9(4) . . ?
N7 C10 C7 106.0(4) . . ?
C1 N1 C2 105.1(4) . . ?
C1 N1 Cu1 133.3(4) . . ?
C2 N1 Cu1 121.5(3) . . ?
C5 N2 C1 107.0(4) . . ?
C5 N2 H2A 126.5 . . ?
C1 N2 H2A 126.5 . . ?
C4 N3 C3 124.2(4) . . ?
C4 N4 C5 113.4(4) . . ?
C4 N5 H5A 120.0 . . ?
C4 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C6 N6 C7 105.2(4) . . ?
C6 N6 Cu1 135.0(4) . . ?
C7 N6 Cu1 118.6(3) . . ?
C10 N7 C6 107.0(4) . . ?
C10 N7 H7A 126.5 . . ?
C6 N7 H7A 126.5 . . ?
C8 N8 C9 123.1(4) . . ?
C9 N9 C10 112.6(4) . . ?
C9 N10 H10A 109.5 . . ?
C9 N10 H10B 109.5 . . ?
H10A N10 H10B 109.5 . . ?
C9 N10 H10C 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?

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
O1W Cu3 Cu3' S2 -108.5(3) . . . 4_565 ?
S2 Cu3 Cu3' S2 143.0(7) . . . 4_565 ?
I1 Cu3 Cu3' S2 71.5(4) 3_666 . . 4_565 ?
O1W Cu3 Cu3' S2 108.5(3) . . . . ?
S2 Cu3 Cu3' S2 -143.0(7) 4_565 . . . ?
I1 Cu3 Cu3' S2 -71.5(4) 3_666 . . . ?
S2 Cu3 Cu3' O1W 108.5(3) 4_565 . . . ?
S2 Cu3 Cu3' O1W -108.5(3) . . . . ?
I1 Cu3 Cu3' O1W 180.00(2) 3_666 . . . ?
O1W Cu3 Cu3' Cu2 -124.0(13) . . . 2_546 ?
S2 Cu3 Cu3' Cu2 -15.5(10) 4_565 . . 2_546 ?
S2 Cu3 Cu3' Cu2 127.5(16) . . . 2_546 ?
I1 Cu3 Cu3' Cu2 56.0(13) 3_666 . . 2_546 ?
O1W Cu3 Cu3' Cu2 124.0(13) . . . 3_566 ?
S2 Cu3 Cu3' Cu2 -127.5(16) 4_565 . . 3_566 ?
S2 Cu3 Cu3' Cu2 15.5(10) . . . 3_566 ?
I1 Cu3 Cu3' Cu2 -56.0(13) 3_666 . . 3_566 ?
N1 C2 C3 N3 177.8(5) . . . . ?
C5 C2 C3 N3 -1.6(6) . . . . ?
N1 C2 C3 S1 -0.7(8) . . . . ?
C5 C2 C3 S1 179.9(4) . . . . ?
Cu2 S1 C3 N3 25.8(4) . . . . ?
Cu2 S1 C3 C2 -155.7(4) . . . . ?
N1 C2 C5 N4 -178.7(5) . . . . ?
C3 C2 C5 N4 0.8(8) . . . . ?
N1 C2 C5 N2 0.6(5) . . . . ?
C3 C2 C5 N2 -179.9(4) . . . . ?
N6 C7 C8 N8 -178.9(4) . . . . ?
C10 C7 C8 N8 1.5(6) . . . . ?
N6 C7 C8 S2 0.8(7) . . . . ?
C10 C7 C8 S2 -178.8(4) . . . . ?
Cu3' S2 C8 N8 9.5(6) . . . . ?
Cu3 S2 C8 N8 -15.2(4) . . . . ?
Cu2 S2 C8 N8 88.6(4) 3_566 . . . ?
Cu3' S2 C8 C7 -170.2(6) . . . . ?
Cu3 S2 C8 C7 165.1(4) . . . . ?
Cu2 S2 C8 C7 -91.1(4) 3_566 . . . ?
C8 C7 C10 N9 -1.5(7) . . . . ?
N6 C7 C10 N9 178.8(4) . . . . ?
C8 C7 C10 N7 179.1(4) . . . . ?
N6 C7 C10 N7 -0.5(5) . . . . ?
N2 C1 N1 C2 -0.3(6) . . . . ?
N2 C1 N1 Cu1 -177.0(4) . . . . ?
C5 C2 N1 C1 -0.2(6) . . . . ?
C3 C2 N1 C1 -179.7(5) . . . . ?
C5 C2 N1 Cu1 177.0(3) . . . . ?
C3 C2 N1 Cu1 -2.5(7) . . . . ?
N6 Cu1 N1 C1 103.5(11) . . . . ?
N6 Cu1 N1 C2 -72.8(11) . . . . ?
N4 C5 N2 C1 178.6(5) . . . . ?
C2 C5 N2 C1 -0.7(6) . . . . ?
N1 C1 N2 C5 0.6(6) . . . . ?
N5 C4 N3 C3 179.8(5) . . . . ?
N4 C4 N3 C3 1.1(8) . . . . ?
C2 C3 N3 C4 0.7(7) . . . . ?
S1 C3 N3 C4 179.3(4) . . . . ?
N5 C4 N4 C5 179.4(5) . . . . ?
N3 C4 N4 C5 -1.9(7) . . . . ?
N2 C5 N4 C4 -178.2(5) . . . . ?
C2 C5 N4 C4 1.0(7) . . . . ?
N7 C6 N6 C7 -0.1(5) . . . . ?
N7 C6 N6 Cu1 166.4(3) . . . . ?
C8 C7 N6 C6 -179.3(5) . . . . ?
C10 C7 N6 C6 0.4(5) . . . . ?
C8 C7 N6 Cu1 11.6(7) . . . . ?
C10 C7 N6 Cu1 -168.7(3) . . . . ?
N1 Cu1 N6 C6 83.9(11) . . . . ?
N1 Cu1 N6 C7 -111.0(10) . . . . ?
N9 C10 N7 C6 -178.8(5) . . . . ?
C7 C10 N7 C6 0.5(5) . . . . ?
N6 C6 N7 C10 -0.3(6) . . . . ?
C7 C8 N8 C9 -0.5(6) . . . . ?
S2 C8 N8 C9 179.8(4) . . . . ?
N10 C9 N8 C8 179.7(4) . . . . ?
N9 C9 N8 C8 -0.7(7) . . . . ?
N10 C9 N9 C10 -179.6(5) . . . . ?
N8 C9 N9 C10 0.7(7) . . . . ?
N7 C10 N9 C9 179.5(5) . . . . ?
C7 C10 N9 C9 0.3(7) . . . . ?

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
_geom_hbond_publ_flag
O1W H1WD N8 0.85 1.98 2.769(5) 154.9 . yes
N5 H5A N9 0.88 2.19 3.073(6) 178.1 1_454 yes
N10 H10C N4 0.91 2.18 3.066(6) 164.8 1_656 yes

_refine_diff_density_max         1.286
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.134



