# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2061807'
loop_
_audit_author_name
_audit_author_address
'Mengjuan Zhang'
;Bozhou University
China
;
_audit_update_record             
;
2021-02-08 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Cu10 I4 N12 O S6'
_chemical_formula_sum            'C36 H44 Cu10 I4 N12 O S6'
_chemical_formula_weight         1996.19

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'

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

_cell_length_a                   14.182(2)
_cell_length_b                   14.182(2)
_cell_length_c                   29.472(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5927.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19512
_cell_measurement_theta_min      3.1158
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3800
_exptl_absorpt_coefficient_mu    5.845
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5422
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_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            24552
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6784
_reflns_number_gt                5808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0561P)²+13.0195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.95(3)
_refine_ls_number_reflns         6784
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.07832(6) 0.37508(6) 0.34180(3) 0.0559(2) Uani 1 1 d . . .
I2 I 0.21403(9) 0.11286(7) 0.28945(4) 0.0859(4) Uani 1 1 d . . .
Cu1 Cu 0.48269(8) 0.37251(8) 0.25993(4) 0.0378(3) Uani 1 1 d . . .
Cu2 Cu 0.43563(8) 0.46897(9) 0.18089(5) 0.0426(3) Uani 1 1 d . . .
Cu3 Cu 0.31558(8) 0.55596(9) 0.26150(4) 0.0401(3) Uani 1 1 d . . .
Cu4 Cu 0.16274(10) 0.28745(10) 0.27796(5) 0.0483(3) Uani 1 1 d . . .
Cu5 Cu 0.15731(10) 0.21700(10) 0.35575(5) 0.0531(4) Uani 1 1 d . . .
S1 S 0.58855(16) 0.44293(16) 0.17275(8) 0.0351(5) Uani 1 1 d . . .
S2 S 0.39762(17) 0.62480(17) 0.17250(8) 0.0384(5) Uani 1 1 d . . .
S3 S 0.32850(16) 0.39279(16) 0.26318(8) 0.0360(5) Uani 1 1 d . . .
O1 O 0.8954(18) 0.1046(18) 0.2500 0.113(11) Uiso 0.50 2 d SP . .
O1A O 0.981(3) 0.988(4) 0.2812(19) 0.111(15) Uiso 0.25 1 d P . .
N1 N 0.5699(5) 0.2892(5) 0.2250(3) 0.0332(16) Uani 1 1 d . . .
N2 N 0.6811(5) 0.2832(5) 0.1642(3) 0.0387(18) Uani 1 1 d . . .
N3 N 0.3164(5) 0.3921(6) 0.1722(3) 0.0373(18) Uani 1 1 d . . .
N4 N 0.1882(6) 0.3299(5) 0.2139(3) 0.0378(18) Uani 1 1 d . . .
N5 N 0.2305(6) 0.5977(5) 0.2111(3) 0.0413(19) Uani 1 1 d . . .
N6 N 0.2328(6) 0.6315(6) 0.1313(3) 0.044(2) Uani 1 1 d . . .
C1 C 0.6142(6) 0.3274(6) 0.1889(3) 0.0326(19) Uani 1 1 d . . .
C2 C 0.5434(8) 0.1600(8) 0.2779(4) 0.049(3) Uani 1 1 d . . .
H2A H 0.5446 0.2046 0.3024 0.074 Uiso 1 1 calc R . .
H2B H 0.5739 0.1028 0.2873 0.074 Uiso 1 1 calc R . .
H2C H 0.4792 0.1467 0.2698 0.074 Uiso 1 1 calc R . .
C3 C 0.5947(6) 0.2006(6) 0.2375(3) 0.0304(18) Uani 1 1 d . . .
C4 C 0.6662(8) 0.1539(7) 0.2144(4) 0.045(2) Uani 1 1 d . . .
H4 H 0.6859 0.0946 0.2240 0.053 Uiso 1 1 calc R . .
C5 C 0.7080(8) 0.1956(8) 0.1771(4) 0.050(3) Uani 1 1 d . . .
C6 C 0.7818(10) 0.1491(8) 0.1477(5) 0.074(4) Uani 1 1 d . . .
H6A H 0.7860 0.1818 0.1192 0.112 Uiso 1 1 calc R . .
H6B H 0.7646 0.0846 0.1424 0.112 Uiso 1 1 calc R . .
H6C H 0.8417 0.1514 0.1628 0.112 Uiso 1 1 calc R . .
C7 C 0.2749(7) 0.3692(7) 0.2108(3) 0.038(2) Uani 1 1 d . . .
C8 C 0.3196(9) 0.4022(10) 0.0898(4) 0.067(4) Uani 1 1 d . . .
H8A H 0.3111 0.4679 0.0832 0.100 Uiso 1 1 calc R . .
H8B H 0.2947 0.3651 0.0653 0.100 Uiso 1 1 calc R . .
H8C H 0.3856 0.3890 0.0934 0.100 Uiso 1 1 calc R . .
C9 C 0.2685(8) 0.3778(8) 0.1329(3) 0.049(3) Uani 1 1 d . . .
C10 C 0.1785(8) 0.3391(8) 0.1349(4) 0.047(2) Uani 1 1 d . . .
H10 H 0.1451 0.3294 0.1082 0.056 Uiso 1 1 calc R . .
C11 C 0.1380(7) 0.3149(7) 0.1754(3) 0.041(2) Uani 1 1 d . . .
C12 C 0.0471(7) 0.2699(9) 0.1792(4) 0.054(3) Uani 1 1 d . . .
H12A H 0.0552 0.2028 0.1801 0.081 Uiso 1 1 calc R . .
H12B H 0.0089 0.2866 0.1536 0.081 Uiso 1 1 calc R . .
H12C H 0.0166 0.2906 0.2066 0.081 Uiso 1 1 calc R . .
C13 C 0.2761(7) 0.6184(7) 0.1715(3) 0.040(2) Uani 1 1 d . . .
C14 C 0.0879(8) 0.5758(10) 0.2538(4) 0.062(3) Uani 1 1 d . . .
H14A H 0.0993 0.5117 0.2627 0.094 Uiso 1 1 calc R . .
H14B H 0.0213 0.5857 0.2504 0.094 Uiso 1 1 calc R . .
H14C H 0.1121 0.6176 0.2766 0.094 Uiso 1 1 calc R . .
C15 C 0.1344(7) 0.5944(7) 0.2112(4) 0.045(2) Uani 1 1 d . . .
C16 C 0.0864(7) 0.6093(8) 0.1704(4) 0.053(3) Uani 1 1 d . . .
H16 H 0.0208 0.6092 0.1696 0.063 Uiso 1 1 calc R . .
C17 C 0.1384(8) 0.6243(8) 0.1313(4) 0.051(3) Uani 1 1 d . . .
C18 C 0.0912(9) 0.6432(10) 0.0855(5) 0.070(4) Uani 1 1 d . . .
H18A H 0.0818 0.7098 0.0818 0.106 Uiso 1 1 calc R . .
H18B H 0.0314 0.6116 0.0844 0.106 Uiso 1 1 calc R . .
H18C H 0.1308 0.6201 0.0615 0.106 Uiso 1 1 calc R . .


_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
I1 Cu5 2.5396(17) . ?
I1 Cu4 2.5532(17) . ?
I2 Cu5 2.5779(19) . ?
I2 Cu4 2.6027(17) . ?
Cu1 N1 1.997(8) . ?
Cu1 S3 2.208(3) . ?
Cu1 S1 2.314(3) 8_665 ?
Cu1 Cu2 2.7829(18) . ?
Cu1 Cu1 2.963(2) 8_665 ?
Cu2 N3 2.028(8) . ?
Cu2 S1 2.213(3) . ?
Cu2 S2 2.288(3) . ?
Cu3 N5 2.003(9) . ?
Cu3 S2 2.221(3) 8_665 ?
Cu3 S3 2.322(3) . ?
Cu3 Cu3 2.664(2) 8_665 ?
Cu4 N4 2.015(8) . ?
Cu4 Cu5 2.5021(19) . ?
Cu5 N2 1.984(9) 2_545 ?
S1 C1 1.744(9) . ?
S1 Cu1 2.314(3) 8_665 ?
S2 C13 1.726(10) . ?
S2 Cu3 2.221(3) 8_665 ?
S3 C7 1.752(10) . ?
N1 C1 1.350(12) . ?
N1 C3 1.355(11) . ?
N2 C1 1.350(12) . ?
N2 C5 1.354(14) . ?
N2 Cu5 1.984(9) 4_554 ?
N3 C7 1.322(12) . ?
N3 C9 1.358(13) . ?
N4 C7 1.353(13) . ?
N4 C11 1.356(12) . ?
N5 C15 1.364(13) . ?
N5 C13 1.367(13) . ?
N6 C17 1.343(13) . ?
N6 C13 1.347(12) . ?
C2 C3 1.511(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.390(14) . ?
C4 C5 1.383(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.510(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 C9 1.503(16) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.391(16) . ?
C10 C11 1.367(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.443(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.443(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.397(16) . ?
C16 C17 1.385(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.532(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
Cu5 I1 Cu4 58.85(5) . . ?
Cu5 I2 Cu4 57.76(5) . . ?
N1 Cu1 S3 135.5(2) . . ?
N1 Cu1 S1 107.5(2) . 8_665 ?
S3 Cu1 S1 112.54(10) . 8_665 ?
N1 Cu1 Cu2 90.4(2) . . ?
S3 Cu1 Cu2 74.61(8) . . ?
S1 Cu1 Cu2 135.22(8) 8_665 . ?
N1 Cu1 Cu1 83.1(2) . 8_665 ?
S3 Cu1 Cu1 127.22(7) . 8_665 ?
S1 Cu1 Cu1 71.82(7) 8_665 8_665 ?
Cu2 Cu1 Cu1 70.13(5) . 8_665 ?
N3 Cu2 S1 135.5(2) . . ?
N3 Cu2 S2 108.0(2) . . ?
S1 Cu2 S2 112.35(10) . . ?
N3 Cu2 Cu1 92.4(2) . . ?
S1 Cu2 Cu1 76.91(7) . . ?
S2 Cu2 Cu1 128.45(9) . . ?
N5 Cu3 S2 142.3(2) . 8_665 ?
N5 Cu3 S3 111.0(2) . . ?
S2 Cu3 S3 104.29(10) 8_665 . ?
N5 Cu3 Cu3 91.2(2) . 8_665 ?
S2 Cu3 Cu3 76.10(8) 8_665 8_665 ?
S3 Cu3 Cu3 129.27(7) . 8_665 ?
N4 Cu4 Cu5 169.7(2) . . ?
N4 Cu4 I1 129.0(2) . . ?
Cu5 Cu4 I1 60.30(5) . . ?
N4 Cu4 I2 110.9(2) . . ?
Cu5 Cu4 I2 60.62(5) . . ?
I1 Cu4 I2 119.88(6) . . ?
N2 Cu5 Cu4 152.2(2) 2_545 . ?
N2 Cu5 I1 123.7(2) 2_545 . ?
Cu4 Cu5 I1 60.85(5) . . ?
N2 Cu5 I2 112.2(2) 2_545 . ?
Cu4 Cu5 I2 61.62(5) . . ?
I1 Cu5 I2 121.38(6) . . ?
C1 S1 Cu2 109.4(3) . . ?
C1 S1 Cu1 98.4(3) . 8_665 ?
Cu2 S1 Cu1 93.73(10) . 8_665 ?
C13 S2 Cu3 109.3(4) . 8_665 ?
C13 S2 Cu2 100.7(3) . . ?
Cu3 S2 Cu2 101.73(10) 8_665 . ?
C7 S3 Cu1 111.5(3) . . ?
C7 S3 Cu3 97.9(3) . . ?
Cu1 S3 Cu3 101.96(10) . . ?
C1 N1 C3 117.8(8) . . ?
C1 N1 Cu1 117.2(6) . . ?
C3 N1 Cu1 124.7(6) . . ?
C1 N2 C5 118.2(9) . . ?
C1 N2 Cu5 116.8(6) . 4_554 ?
C5 N2 Cu5 124.2(7) . 4_554 ?
C7 N3 C9 118.3(9) . . ?
C7 N3 Cu2 113.3(7) . . ?
C9 N3 Cu2 127.3(7) . . ?
C7 N4 C11 119.1(9) . . ?
C7 N4 Cu4 110.4(6) . . ?
C11 N4 Cu4 130.1(7) . . ?
C15 N5 C13 118.8(9) . . ?
C15 N5 Cu3 126.2(7) . . ?
C13 N5 Cu3 114.3(7) . . ?
C17 N6 C13 116.3(9) . . ?
N2 C1 N1 124.5(8) . . ?
N2 C1 S1 115.8(7) . . ?
N1 C1 S1 119.6(7) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 119.9(8) . . ?
N1 C3 C2 116.3(8) . . ?
C4 C3 C2 123.8(8) . . ?
C5 C4 C3 119.9(9) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N2 C5 C4 119.7(9) . . ?
N2 C5 C6 115.8(11) . . ?
C4 C5 C6 124.5(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N4 124.3(9) . . ?
N3 C7 S3 121.2(8) . . ?
N4 C7 S3 114.5(7) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 118.8(10) . . ?
N3 C9 C8 116.4(10) . . ?
C10 C9 C8 124.7(10) . . ?
C11 C10 C9 121.4(10) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N4 C11 C10 118.1(9) . . ?
N4 C11 C12 118.2(9) . . ?
C10 C11 C12 123.7(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 N5 124.4(9) . . ?
N6 C13 S2 117.6(8) . . ?
N5 C13 S2 118.0(7) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 118.7(10) . . ?
N5 C15 C14 117.7(10) . . ?
C16 C15 C14 123.6(10) . . ?
C17 C16 C15 118.6(10) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N6 C17 C16 122.9(10) . . ?
N6 C17 C18 115.0(10) . . ?
C16 C17 C18 121.9(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
N1 Cu1 Cu2 N3 97.6(3) . . . . ?
S3 Cu1 Cu2 N3 -39.9(2) . . . . ?
S1 Cu1 Cu2 N3 -146.6(2) 8_665 . . . ?
Cu1 Cu1 Cu2 N3 -179.9(2) 8_665 . . . ?
N1 Cu1 Cu2 S1 -38.7(2) . . . . ?
S3 Cu1 Cu2 S1 -176.23(10) . . . . ?
S1 Cu1 Cu2 S1 77.08(10) 8_665 . . . ?
Cu1 Cu1 Cu2 S1 43.72(7) 8_665 . . . ?
N1 Cu1 Cu2 S2 -147.0(2) . . . . ?
S3 Cu1 Cu2 S2 75.46(12) . . . . ?
S1 Cu1 Cu2 S2 -31.22(16) 8_665 . . . ?
Cu1 Cu1 Cu2 S2 -64.58(10) 8_665 . . . ?
Cu5 I1 Cu4 N4 -174.5(3) . . . . ?
Cu5 I1 Cu4 I2 11.80(6) . . . . ?
Cu5 I2 Cu4 N4 173.5(3) . . . . ?
Cu5 I2 Cu4 I1 -11.76(6) . . . . ?
N4 Cu4 Cu5 N2 47.9(14) . . . 2_545 ?
I1 Cu4 Cu5 N2 -107.6(5) . . . 2_545 ?
I2 Cu4 Cu5 N2 84.1(5) . . . 2_545 ?
N4 Cu4 Cu5 I1 155.6(13) . . . . ?
I2 Cu4 Cu5 I1 -168.26(6) . . . . ?
N4 Cu4 Cu5 I2 -36.2(13) . . . . ?
I1 Cu4 Cu5 I2 168.26(6) . . . . ?
Cu4 I1 Cu5 N2 147.7(3) . . . 2_545 ?
Cu4 I1 Cu5 I2 -12.10(7) . . . . ?
Cu4 I2 Cu5 N2 -149.9(3) . . . 2_545 ?
Cu4 I2 Cu5 I1 12.01(6) . . . . ?
N3 Cu2 S1 C1 -36.2(5) . . . . ?
S2 Cu2 S1 C1 170.2(3) . . . . ?
Cu1 Cu2 S1 C1 43.7(3) . . . . ?
N3 Cu2 S1 Cu1 -136.4(3) . . . 8_665 ?
S2 Cu2 S1 Cu1 69.97(11) . . . 8_665 ?
Cu1 Cu2 S1 Cu1 -56.52(7) . . . 8_665 ?
N3 Cu2 S2 C13 9.9(4) . . . . ?
S1 Cu2 S2 C13 170.8(4) . . . . ?
Cu1 Cu2 S2 C13 -98.4(4) . . . . ?
N3 Cu2 S2 Cu3 122.5(3) . . . 8_665 ?
S1 Cu2 S2 Cu3 -76.63(12) . . . 8_665 ?
Cu1 Cu2 S2 Cu3 14.17(15) . . . 8_665 ?
N1 Cu1 S3 C7 -30.9(5) . . . . ?
S1 Cu1 S3 C7 176.6(4) 8_665 . . . ?
Cu2 Cu1 S3 C7 43.6(4) . . . . ?
Cu1 Cu1 S3 C7 92.9(4) 8_665 . . . ?
N1 Cu1 S3 Cu3 -134.4(3) . . . . ?
S1 Cu1 S3 Cu3 73.07(12) 8_665 . . . ?
Cu2 Cu1 S3 Cu3 -59.99(8) . . . . ?
Cu1 Cu1 S3 Cu3 -10.67(16) 8_665 . . . ?
N5 Cu3 S3 C7 11.3(4) . . . . ?
S2 Cu3 S3 C7 177.7(3) 8_665 . . . ?
Cu3 Cu3 S3 C7 -98.7(3) 8_665 . . . ?
N5 Cu3 S3 Cu1 125.4(3) . . . . ?
S2 Cu3 S3 Cu1 -68.22(12) 8_665 . . . ?
Cu3 Cu3 S3 Cu1 15.35(17) 8_665 . . . ?
S3 Cu1 N1 C1 100.8(6) . . . . ?
S1 Cu1 N1 C1 -105.7(6) 8_665 . . . ?
Cu2 Cu1 N1 C1 32.6(6) . . . . ?
Cu1 Cu1 N1 C1 -37.3(6) 8_665 . . . ?
S3 Cu1 N1 C3 -86.1(8) . . . . ?
S1 Cu1 N1 C3 67.4(7) 8_665 . . . ?
Cu2 Cu1 N1 C3 -154.3(7) . . . . ?
Cu1 Cu1 N1 C3 135.8(7) 8_665 . . . ?
S1 Cu2 N3 C7 108.8(6) . . . . ?
S2 Cu2 N3 C7 -96.8(6) . . . . ?
Cu1 Cu2 N3 C7 35.1(7) . . . . ?
S1 Cu2 N3 C9 -84.0(9) . . . . ?
S2 Cu2 N3 C9 70.4(9) . . . . ?
Cu1 Cu2 N3 C9 -157.7(8) . . . . ?
Cu5 Cu4 N4 C7 -58.1(16) . . . . ?
I1 Cu4 N4 C7 94.4(6) . . . . ?
I2 Cu4 N4 C7 -91.5(6) . . . . ?
Cu5 Cu4 N4 C11 113.5(13) . . . . ?
I1 Cu4 N4 C11 -94.1(9) . . . . ?
I2 Cu4 N4 C11 80.1(9) . . . . ?
S2 Cu3 N5 C15 -80.9(9) 8_665 . . . ?
S3 Cu3 N5 C15 77.2(8) . . . . ?
Cu3 Cu3 N5 C15 -149.5(8) 8_665 . . . ?
S2 Cu3 N5 C13 108.7(7) 8_665 . . . ?
S3 Cu3 N5 C13 -93.2(7) . . . . ?
Cu3 Cu3 N5 C13 40.1(7) 8_665 . . . ?
C5 N2 C1 N1 -2.0(14) . . . . ?
Cu5 N2 C1 N1 167.9(7) 4_554 . . . ?
C5 N2 C1 S1 175.8(7) . . . . ?
Cu5 N2 C1 S1 -14.3(9) 4_554 . . . ?
C3 N1 C1 N2 0.4(13) . . . . ?
Cu1 N1 C1 N2 174.0(7) . . . . ?
C3 N1 C1 S1 -177.3(6) . . . . ?
Cu1 N1 C1 S1 -3.7(9) . . . . ?
Cu2 S1 C1 N2 143.2(6) . . . . ?
Cu1 S1 C1 N2 -119.8(7) 8_665 . . . ?
Cu2 S1 C1 N1 -38.8(8) . . . . ?
Cu1 S1 C1 N1 58.2(7) 8_665 . . . ?
C1 N1 C3 C4 2.5(13) . . . . ?
Cu1 N1 C3 C4 -170.6(7) . . . . ?
C1 N1 C3 C2 -179.8(8) . . . . ?
Cu1 N1 C3 C2 7.1(12) . . . . ?
N1 C3 C4 C5 -3.8(15) . . . . ?
C2 C3 C4 C5 178.7(10) . . . . ?
C1 N2 C5 C4 0.6(15) . . . . ?
Cu5 N2 C5 C4 -168.5(8) 4_554 . . . ?
C1 N2 C5 C6 179.0(10) . . . . ?
Cu5 N2 C5 C6 9.9(14) 4_554 . . . ?
C3 C4 C5 N2 2.2(16) . . . . ?
C3 C4 C5 C6 -176.0(11) . . . . ?
C9 N3 C7 N4 1.8(14) . . . . ?
Cu2 N3 C7 N4 170.3(7) . . . . ?
C9 N3 C7 S3 -175.5(8) . . . . ?
Cu2 N3 C7 S3 -7.1(10) . . . . ?
C11 N4 C7 N3 -2.0(14) . . . . ?
Cu4 N4 C7 N3 170.6(8) . . . . ?
C11 N4 C7 S3 175.5(7) . . . . ?
Cu4 N4 C7 S3 -11.9(8) . . . . ?
Cu1 S3 C7 N3 -36.9(9) . . . . ?
Cu3 S3 C7 N3 69.3(8) . . . . ?
Cu1 S3 C7 N4 145.5(6) . . . . ?
Cu3 S3 C7 N4 -108.3(7) . . . . ?
C7 N3 C9 C10 -0.6(15) . . . . ?
Cu2 N3 C9 C10 -167.3(7) . . . . ?
C7 N3 C9 C8 -178.2(10) . . . . ?
Cu2 N3 C9 C8 15.2(15) . . . . ?
N3 C9 C10 C11 -0.3(16) . . . . ?
C8 C9 C10 C11 177.1(11) . . . . ?
C7 N4 C11 C10 1.0(14) . . . . ?
Cu4 N4 C11 C10 -170.0(8) . . . . ?
C7 N4 C11 C12 177.9(9) . . . . ?
Cu4 N4 C11 C12 7.0(14) . . . . ?
C9 C10 C11 N4 0.1(16) . . . . ?
C9 C10 C11 C12 -176.6(10) . . . . ?
C17 N6 C13 N5 0.9(15) . . . . ?
C17 N6 C13 S2 178.8(8) . . . . ?
C15 N5 C13 N6 -3.5(14) . . . . ?
Cu3 N5 C13 N6 167.7(8) . . . . ?
C15 N5 C13 S2 178.6(7) . . . . ?
Cu3 N5 C13 S2 -10.2(10) . . . . ?
Cu3 S2 C13 N6 146.8(7) 8_665 . . . ?
Cu2 S2 C13 N6 -106.6(7) . . . . ?
Cu3 S2 C13 N5 -35.2(8) 8_665 . . . ?
Cu2 S2 C13 N5 71.4(8) . . . . ?
C13 N5 C15 C16 2.0(14) . . . . ?
Cu3 N5 C15 C16 -168.0(8) . . . . ?
C13 N5 C15 C14 -177.7(10) . . . . ?
Cu3 N5 C15 C14 12.2(14) . . . . ?
N5 C15 C16 C17 1.8(16) . . . . ?
C14 C15 C16 C17 -178.5(12) . . . . ?
C13 N6 C17 C16 3.3(17) . . . . ?
C13 N6 C17 C18 177.8(10) . . . . ?
C15 C16 C17 N6 -4.6(18) . . . . ?
C15 C16 C17 C18 -178.8(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.459
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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_b160512a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2061814'
loop_
_audit_author_name
_audit_author_address
'Mengjuan Zhang'
;Bozhou University
China
;
_audit_update_record             
;
2021-02-08 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H45 Cl6 Cu11 I5 N12 S6'
_chemical_formula_weight         2420.37

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   28.313(3)
_cell_length_b                   15.0425(14)
_cell_length_c                   20.956(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.589(3)
_cell_angle_gamma                90.00
_cell_volume                     7347.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4580
_exptl_absorpt_coefficient_mu    5.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2825
_exptl_absorpt_correction_T_max  0.4850
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            110587
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.62
_reflns_number_total             8489
_reflns_number_gt                6173
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1061P)²+441.2094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8489
_refine_ls_number_parameters     355
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2477
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.18080(5) 0.32831(9) 0.28511(6) 0.0614(4) Uani 1 1 d . . .
I2 I 0.36004(4) 0.37972(8) 0.38864(5) 0.0517(3) Uani 1 1 d . . .
I3 I 0.0000 0.49869(14) -0.2500 0.0980(8) Uani 1 2 d S . .
Cu1 Cu 0.19635(6) 0.36493(9) -0.03958(7) 0.0248(3) Uani 1 1 d . . .
Cu2 Cu 0.31366(6) 0.32365(9) 0.10107(8) 0.0262(3) Uani 1 1 d . . .
Cu3 Cu 0.19330(6) 0.21221(9) 0.03402(7) 0.0256(3) Uani 1 1 d . . .
Cu4 Cu 0.25887(7) 0.39019(10) 0.26818(8) 0.0336(4) Uani 1 1 d . . .
Cu5 Cu 0.27241(8) 0.39251(10) 0.39912(9) 0.0363(4) Uani 1 1 d . . .
Cu6 Cu 0.0000 0.33270(16) -0.2500 0.0334(5) Uani 1 2 d S . .
Cl1 Cl 0.9648(3) -0.0511(5) 0.1526(4) 0.0967(18) Uiso 1 1 d D . .
Cl2 Cl 0.9998(5) 0.0017(7) 0.0572(6) 0.077(3) Uiso 0.50 1 d P . .
Cl2A Cl 0.9923(7) 0.1180(11) 0.1192(10) 0.115(5) Uiso 0.50 1 d P . .
Cl3 Cl 0.0699(5) 0.4450(7) 0.0670(6) 0.074(2) Uiso 0.50 1 d P . .
Cl4 Cl -0.0132(7) 0.3425(11) 0.0775(9) 0.110(4) Uiso 0.50 1 d P . .
S1 S 0.26246(13) 0.41998(17) -0.05848(15) 0.0237(5) Uani 1 1 d . . .
S2 S 0.25084(12) 0.30383(17) 0.13517(14) 0.0220(5) Uani 1 1 d . . .
S3 S 0.12381(12) 0.28514(18) -0.13412(14) 0.0243(5) Uani 1 1 d . . .
N1 N 0.3019(5) 0.5745(6) 0.0064(6) 0.031(2) Uani 1 1 d . . .
N2 N 0.3238(4) 0.4540(6) 0.0929(5) 0.0249(19) Uani 1 1 d . . .
N3 N 0.1930(4) 0.4395(6) 0.0375(5) 0.0221(18) Uani 1 1 d . . .
N4 N 0.2269(4) 0.4589(6) 0.1705(5) 0.0258(19) Uani 1 1 d . . .
N5 N 0.1078(4) 0.2298(6) -0.0268(5) 0.028(2) Uani 1 1 d . . .
N6 N 0.0267(4) 0.2840(6) -0.1464(5) 0.028(2) Uani 1 1 d . . .
C1 C 0.3000(5) 0.4893(7) 0.0215(6) 0.023(2) Uani 1 1 d . . .
C2 C 0.3342(9) 0.7255(9) 0.0508(9) 0.056(5) Uani 1 1 d . . .
H2A H 0.3582 0.7296 0.0310 0.084 Uiso 1 1 calc R . .
H2B H 0.3515 0.7605 0.0985 0.084 Uiso 1 1 calc R . .
H2C H 0.2959 0.7487 0.0119 0.084 Uiso 1 1 calc R . .
C3 C 0.3298(7) 0.6314(8) 0.0675(8) 0.039(3) Uani 1 1 d . . .
C4 C 0.3524(7) 0.6009(9) 0.1421(8) 0.042(3) Uani 1 1 d . . .
H4 H 0.3689 0.6413 0.1844 0.050 Uiso 1 1 calc R . .
C5 C 0.3505(5) 0.5107(8) 0.1542(6) 0.030(2) Uani 1 1 d . . .
C6 C 0.3768(6) 0.4707(11) 0.2326(7) 0.044(3) Uani 1 1 d . . .
H6A H 0.3524 0.4223 0.2294 0.066 Uiso 1 1 calc R . .
H6B H 0.3805 0.5162 0.2685 0.066 Uiso 1 1 calc R . .
H6C H 0.4149 0.4471 0.2513 0.066 Uiso 1 1 calc R . .
C7 C 0.2201(5) 0.4100(7) 0.1111(6) 0.022(2) Uani 1 1 d . . .
C8 C 0.1403(7) 0.5500(8) -0.0605(7) 0.040(3) Uani 1 1 d . . .
H8A H 0.1679 0.5540 -0.0747 0.059 Uiso 1 1 calc R . .
H8B H 0.1224 0.6081 -0.0677 0.059 Uiso 1 1 calc R . .
H8C H 0.1108 0.5060 -0.0937 0.059 Uiso 1 1 calc R . .
C9 C 0.1709(5) 0.5223(7) 0.0223(7) 0.029(2) Uani 1 1 d . . .
C10 C 0.1790(6) 0.5748(8) 0.0814(7) 0.034(3) Uani 1 1 d . . .
H10 H 0.1649 0.6340 0.0709 0.041 Uiso 1 1 calc R . .
C11 C 0.2070(6) 0.5426(8) 0.1551(7) 0.031(2) Uani 1 1 d . . .
C12 C 0.2165(7) 0.5954(9) 0.2226(8) 0.046(3) Uani 1 1 d . . .
H12A H 0.1924 0.5713 0.2384 0.068 Uiso 1 1 calc R . .
H12B H 0.2062 0.6577 0.2072 0.068 Uiso 1 1 calc R . .
H12C H 0.2569 0.5916 0.2661 0.068 Uiso 1 1 calc R . .
C13 C 0.0819(5) 0.2640(7) -0.0983(6) 0.026(2) Uani 1 1 d . . .
C14 C 0.1063(6) 0.1784(11) 0.0814(7) 0.046(3) Uani 1 1 d . . .
H14A H 0.1262 0.2261 0.1196 0.069 Uiso 1 1 calc R . .
H14B H 0.1343 0.1341 0.0884 0.069 Uiso 1 1 calc R . .
H14C H 0.0784 0.1500 0.0885 0.069 Uiso 1 1 calc R . .
C15 C 0.0756(6) 0.2167(9) 0.0009(7) 0.036(3) Uani 1 1 d . . .
C16 C 0.0192(6) 0.2367(10) -0.0432(7) 0.041(3) Uani 1 1 d . . .
H16 H -0.0035 0.2268 -0.0237 0.050 Uiso 1 1 calc R . .
C17 C -0.0059(5) 0.2716(10) -0.1170(7) 0.036(3) Uani 1 1 d . . .
C18 C -0.0669(6) 0.3019(13) -0.1656(9) 0.054(4) Uani 1 1 d . . .
H18A H -0.0692 0.3594 -0.1892 0.081 Uiso 1 1 calc R . .
H18B H -0.0814 0.3081 -0.1330 0.081 Uiso 1 1 calc R . .
H18C H -0.0901 0.2581 -0.2064 0.081 Uiso 1 1 calc R . .
C19 C 0.939(2) 0.007(3) 0.0649(18) 0.092(14) Uiso 0.50 1 d PD . .
C19A C 0.975(2) 0.005(3) 0.087(2) 0.089(14) Uiso 0.50 1 d PD . .
C20 C 0.0333(18) 0.431(3) 0.112(2) 0.073(10) Uiso 0.50 1 d P . .
H20A H 0.0619 0.4234 0.1685 0.087 Uiso 0.50 1 calc PR . .
H20B H 0.0114 0.4862 0.1047 0.087 Uiso 0.50 1 calc PR . .


_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
I1 Cu5 2.516(2) . ?
I1 Cu4 2.6015(19) . ?
I2 Cu4 2.5284(19) . ?
I2 Cu5 2.6190(19) . ?
I3 Cu6 2.497(3) . ?
Cu1 N3 2.014(9) . ?
Cu1 S3 2.228(3) . ?
Cu1 S1 2.278(3) . ?
Cu1 Cu3 2.7957(18) . ?
Cu1 Cu2 2.998(2) . ?
Cu2 N2 2.003(9) . ?
Cu2 S3 2.213(3) 7 ?
Cu2 S2 2.282(3) . ?
Cu2 Cu3 2.7767(18) 7 ?
Cu3 N5 2.012(10) . ?
Cu3 S1 2.249(3) 7 ?
Cu3 S2 2.264(3) . ?
Cu3 Cu2 2.7767(18) 7 ?
Cu4 N4 1.993(9) . ?
Cu4 Cu5 2.5460(19) . ?
Cu5 N1 1.967(9) 6_566 ?
Cu6 N6 1.990(9) 2_554 ?
Cu6 N6 1.990(9) . ?
Cl1 C19 1.770(10) . ?
Cl1 C19A 1.774(10) . ?
Cl2 C19A 1.18(4) . ?
Cl2 C19 1.83(6) . ?
Cl2 Cl2A 2.26(2) . ?
Cl2 Cl2 2.40(2) 5_755 ?
Cl2A C19A 1.79(5) . ?
Cl2A C19 2.11(6) . ?
Cl3 C20 1.77(4) . ?
Cl4 C20 1.72(4) . ?
S1 C1 1.733(10) . ?
S1 Cu3 2.249(3) 7 ?
S2 C7 1.750(11) . ?
S3 C13 1.756(12) . ?
S3 Cu2 2.213(3) 7 ?
N1 C1 1.328(14) . ?
N1 C3 1.358(15) . ?
N1 Cu5 1.967(9) 6_565 ?
N2 C1 1.353(13) . ?
N2 C5 1.358(14) . ?
N3 C9 1.348(15) . ?
N3 C7 1.349(13) . ?
N4 C11 1.342(15) . ?
N4 C7 1.363(13) . ?
N5 C13 1.341(14) . ?
N5 C15 1.348(15) . ?
N6 C13 1.327(15) . ?
N6 C17 1.383(15) . ?
C2 C3 1.481(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.390(18) . ?
C4 C5 1.386(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.493(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.494(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.374(17) . ?
C10 C11 1.363(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.508(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.505(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.35(2) . ?
C16 C17 1.387(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.493(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C19A 0.85(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu5 I1 Cu4 59.64(5) . . ?
Cu4 I2 Cu5 59.26(5) . . ?
N3 Cu1 S3 125.0(3) . . ?
N3 Cu1 S1 110.8(3) . . ?
S3 Cu1 S1 118.36(11) . . ?
N3 Cu1 Cu3 89.1(3) . . ?
S3 Cu1 Cu3 75.30(8) . . ?
S1 Cu1 Cu3 132.89(9) . . ?
N3 Cu1 Cu2 81.8(3) . . ?
S3 Cu1 Cu2 135.24(9) . . ?
S1 Cu1 Cu2 71.65(8) . . ?
Cu3 Cu1 Cu2 69.60(5) . . ?
N2 Cu2 S3 128.5(3) . 7 ?
N2 Cu2 S2 109.2(3) . . ?
S3 Cu2 S2 115.63(11) 7 . ?
N2 Cu2 Cu3 91.9(3) . 7 ?
S3 Cu2 Cu3 75.92(8) 7 7 ?
S2 Cu2 Cu3 132.62(9) . 7 ?
N2 Cu2 Cu1 81.1(3) . . ?
S3 Cu2 Cu1 134.71(9) 7 . ?
S2 Cu2 Cu1 73.11(8) . . ?
Cu3 Cu2 Cu1 68.91(5) 7 . ?
N5 Cu3 S1 125.1(3) . 7 ?
N5 Cu3 S2 118.7(3) . . ?
S1 Cu3 S2 108.25(11) 7 . ?
N5 Cu3 Cu2 90.9(3) . 7 ?
S1 Cu3 Cu2 76.62(8) 7 7 ?
S2 Cu3 Cu2 132.04(9) . 7 ?
N5 Cu3 Cu1 86.9(3) . . ?
S1 Cu3 Cu1 131.66(9) 7 . ?
S2 Cu3 Cu1 77.59(8) . . ?
Cu2 Cu3 Cu1 66.65(5) 7 . ?
N4 Cu4 I2 130.8(3) . . ?
N4 Cu4 Cu5 143.4(3) . . ?
I2 Cu4 Cu5 62.14(6) . . ?
N4 Cu4 I1 113.6(3) . . ?
I2 Cu4 I1 114.23(6) . . ?
Cu5 Cu4 I1 58.52(5) . . ?
N1 Cu5 I1 136.2(3) 6_566 . ?
N1 Cu5 Cu4 160.4(3) 6_566 . ?
I1 Cu5 Cu4 61.84(6) . . ?
N1 Cu5 I2 107.9(3) 6_566 . ?
I1 Cu5 I2 114.03(6) . . ?
Cu4 Cu5 I2 58.60(5) . . ?
N6 Cu6 N6 136.8(6) 2_554 . ?
N6 Cu6 I3 111.6(3) 2_554 . ?
N6 Cu6 I3 111.6(3) . . ?
C19 Cl1 C19A 28(2) . . ?
C19A Cl2 C19 21(3) . . ?
C19A Cl2 Cl2A 52(2) . . ?
C19 Cl2 Cl2A 61.0(18) . . ?
C19A Cl2 Cl2 150(3) . 5_755 ?
C19 Cl2 Cl2 129.0(13) . 5_755 ?
Cl2A Cl2 Cl2 130.2(9) . 5_755 ?
C19A Cl2A C19 23.4(19) . . ?
C19A Cl2A Cl2 31.2(11) . . ?
C19 Cl2A Cl2 49.4(16) . . ?
C1 S1 Cu3 110.8(4) . 7 ?
C1 S1 Cu1 99.4(4) . . ?
Cu3 S1 Cu1 92.60(11) 7 . ?
C7 S2 Cu3 108.0(4) . . ?
C7 S2 Cu2 98.0(3) . . ?
Cu3 S2 Cu2 93.49(10) . . ?
C13 S3 Cu2 110.3(4) . 7 ?
C13 S3 Cu1 102.9(4) . . ?
Cu2 S3 Cu1 87.15(11) 7 . ?
C1 N1 C3 117.7(10) . . ?
C1 N1 Cu5 117.9(7) . 6_565 ?
C3 N1 Cu5 124.1(8) . 6_565 ?
C1 N2 C5 117.3(9) . . ?
C1 N2 Cu2 118.2(7) . . ?
C5 N2 Cu2 124.4(7) . . ?
C9 N3 C7 117.5(9) . . ?
C9 N3 Cu1 123.5(7) . . ?
C7 N3 Cu1 118.5(7) . . ?
C11 N4 C7 117.7(9) . . ?
C11 N4 Cu4 128.1(7) . . ?
C7 N4 Cu4 113.9(7) . . ?
C13 N5 C15 117.6(11) . . ?
C13 N5 Cu3 117.2(8) . . ?
C15 N5 Cu3 125.0(8) . . ?
C13 N6 C17 115.3(10) . . ?
C13 N6 Cu6 117.8(7) . . ?
C17 N6 Cu6 126.8(8) . . ?
N1 C1 N2 125.4(9) . . ?
N1 C1 S1 115.8(8) . . ?
N2 C1 S1 118.7(8) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 120.1(11) . . ?
N1 C3 C2 117.5(11) . . ?
C4 C3 C2 122.3(11) . . ?
C5 C4 C3 119.2(11) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N2 C5 C4 120.1(10) . . ?
N2 C5 C6 116.6(11) . . ?
C4 C5 C6 123.3(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N4 124.1(10) . . ?
N3 C7 S2 119.9(8) . . ?
N4 C7 S2 116.1(8) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 120.0(10) . . ?
N3 C9 C8 114.6(10) . . ?
C10 C9 C8 125.3(11) . . ?
C11 C10 C9 120.6(11) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N4 C11 C10 120.1(10) . . ?
N4 C11 C12 116.3(11) . . ?
C10 C11 C12 123.7(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 N5 126.7(11) . . ?
N6 C13 S3 115.1(8) . . ?
N5 C13 S3 118.2(9) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N5 120.0(11) . . ?
C16 C15 C14 124.1(11) . . ?
N5 C15 C14 115.9(12) . . ?
C15 C16 C17 120.5(11) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
N6 C17 C16 119.9(11) . . ?
N6 C17 C18 117.5(11) . . ?
C16 C17 C18 122.5(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19A C19 Cl1 76.4(14) . . ?
C19A C19 Cl2 30(3) . . ?
Cl1 C19 Cl2 102(2) . . ?
C19A C19 Cl2A 57(5) . . ?
Cl1 C19 Cl2A 95(2) . . ?
Cl2 C19 Cl2A 70(2) . . ?
C19 C19A Cl2 128(5) . . ?
C19 C19A Cl1 75.9(14) . . ?
Cl2 C19A Cl1 143(4) . . ?
C19 C19A Cl2A 100(6) . . ?
Cl2 C19A Cl2A 97(2) . . ?
Cl1 C19A Cl2A 107(2) . . ?
Cl4 C20 Cl3 114(2) . . ?
Cl4 C20 H20A 108.8 . . ?
Cl3 C20 H20A 108.8 . . ?
Cl4 C20 H20B 108.8 . . ?
Cl3 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?

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
N3 Cu1 Cu2 N2 -64.3(4) . . . . ?
S3 Cu1 Cu2 N2 163.0(3) . . . . ?
S1 Cu1 Cu2 N2 50.9(3) . . . . ?
Cu3 Cu1 Cu2 N2 -156.4(3) . . . . ?
N3 Cu1 Cu2 S3 158.7(3) . . . 7 ?
S3 Cu1 Cu2 S3 26.0(2) . . . 7 ?
S1 Cu1 Cu2 S3 -86.13(14) . . . 7 ?
Cu3 Cu1 Cu2 S3 66.54(13) . . . 7 ?
N3 Cu1 Cu2 S2 49.1(3) . . . . ?
S3 Cu1 Cu2 S2 -83.64(14) . . . . ?
S1 Cu1 Cu2 S2 164.26(11) . . . . ?
Cu3 Cu1 Cu2 S2 -43.07(8) . . . . ?
N3 Cu1 Cu2 Cu3 -159.8(3) . . . 7 ?
S3 Cu1 Cu2 Cu3 67.47(13) . . . 7 ?
S1 Cu1 Cu2 Cu3 -44.63(8) . . . 7 ?
Cu3 Cu1 Cu2 Cu3 108.04(5) . . . 7 ?
N3 Cu1 Cu3 N5 81.2(4) . . . . ?
S3 Cu1 Cu3 N5 -45.5(3) . . . . ?
S1 Cu1 Cu3 N5 -160.8(3) . . . . ?
Cu2 Cu1 Cu3 N5 162.7(3) . . . . ?
N3 Cu1 Cu3 S1 -142.7(3) . . . 7 ?
S3 Cu1 Cu3 S1 90.64(14) . . . 7 ?
S1 Cu1 Cu3 S1 -24.6(2) . . . 7 ?
Cu2 Cu1 Cu3 S1 -61.10(12) . . . 7 ?
N3 Cu1 Cu3 S2 -39.2(3) . . . . ?
S3 Cu1 Cu3 S2 -165.86(11) . . . . ?
S1 Cu1 Cu3 S2 78.89(14) . . . . ?
Cu2 Cu1 Cu3 S2 42.40(8) . . . . ?
N3 Cu1 Cu3 Cu2 173.5(3) . . . 7 ?
S3 Cu1 Cu3 Cu2 46.81(8) . . . 7 ?
S1 Cu1 Cu3 Cu2 -68.44(12) . . . 7 ?
Cu2 Cu1 Cu3 Cu2 -104.93(5) . . . 7 ?
Cu5 I2 Cu4 N4 138.0(4) . . . . ?
Cu5 I2 Cu4 I1 -27.69(7) . . . . ?
Cu5 I1 Cu4 N4 -139.4(3) . . . . ?
Cu5 I1 Cu4 I2 28.80(7) . . . . ?
Cu4 I1 Cu5 N1 170.3(4) . . . 6_566 ?
Cu4 I1 Cu5 I2 -27.67(7) . . . . ?
N4 Cu4 Cu5 N1 -71.9(11) . . . 6_566 ?
I2 Cu4 Cu5 N1 50.0(9) . . . 6_566 ?
I1 Cu4 Cu5 N1 -159.8(9) . . . 6_566 ?
N4 Cu4 Cu5 I1 87.9(5) . . . . ?
I2 Cu4 Cu5 I1 -150.21(7) . . . . ?
N4 Cu4 Cu5 I2 -121.9(5) . . . . ?
I1 Cu4 Cu5 I2 150.21(7) . . . . ?
Cu4 I2 Cu5 N1 -164.3(3) . . . 6_566 ?
Cu4 I2 Cu5 I1 28.66(7) . . . . ?
C19 Cl2 Cl2A C19A 23(3) . . . . ?
Cl2 Cl2 Cl2A C19A 141(3) 5_755 . . . ?
C19A Cl2 Cl2A C19 -23(3) . . . . ?
Cl2 Cl2 Cl2A C19 118.3(13) 5_755 . . . ?
N3 Cu1 S1 C1 15.8(5) . . . . ?
S3 Cu1 S1 C1 170.4(4) . . . . ?
Cu3 Cu1 S1 C1 -93.5(4) . . . . ?
Cu2 Cu1 S1 C1 -57.5(4) . . . . ?
N3 Cu1 S1 Cu3 127.4(3) . . . 7 ?
S3 Cu1 S1 Cu3 -78.04(13) . . . 7 ?
Cu3 Cu1 S1 Cu3 18.15(16) . . . 7 ?
Cu2 Cu1 S1 Cu3 54.11(7) . . . 7 ?
N5 Cu3 S2 C7 -36.1(5) . . . . ?
S1 Cu3 S2 C7 173.3(4) 7 . . . ?
Cu2 Cu3 S2 C7 85.1(4) 7 . . . ?
Cu1 Cu3 S2 C7 43.2(4) . . . . ?
N5 Cu3 S2 Cu2 -135.7(3) . . . . ?
S1 Cu3 S2 Cu2 73.80(12) 7 . . . ?
Cu2 Cu3 S2 Cu2 -14.45(16) 7 . . . ?
Cu1 Cu3 S2 Cu2 -56.31(8) . . . . ?
N2 Cu2 S2 C7 17.5(4) . . . . ?
S3 Cu2 S2 C7 171.5(3) 7 . . . ?
Cu3 Cu2 S2 C7 -94.2(4) 7 . . . ?
Cu1 Cu2 S2 C7 -56.4(3) . . . . ?
N2 Cu2 S2 Cu3 126.3(3) . . . . ?
S3 Cu2 S2 Cu3 -79.70(13) 7 . . . ?
Cu3 Cu2 S2 Cu3 14.58(16) 7 . . . ?
Cu1 Cu2 S2 Cu3 52.35(8) . . . . ?
N3 Cu1 S3 C13 -25.4(5) . . . . ?
S1 Cu1 S3 C13 -175.9(4) . . . . ?
Cu3 Cu1 S3 C13 52.9(4) . . . . ?
Cu2 Cu1 S3 C13 92.0(4) . . . . ?
N3 Cu1 S3 Cu2 -135.5(3) . . . 7 ?
S1 Cu1 S3 Cu2 73.92(13) . . . 7 ?
Cu3 Cu1 S3 Cu2 -57.22(7) . . . 7 ?
Cu2 Cu1 S3 Cu2 -18.15(16) . . . 7 ?
S3 Cu2 N2 C1 102.6(8) 7 . . . ?
S2 Cu2 N2 C1 -107.7(8) . . . . ?
Cu3 Cu2 N2 C1 29.1(8) 7 . . . ?
Cu1 Cu2 N2 C1 -39.2(8) . . . . ?
S3 Cu2 N2 C5 -81.1(10) 7 . . . ?
S2 Cu2 N2 C5 68.5(10) . . . . ?
Cu3 Cu2 N2 C5 -154.6(9) 7 . . . ?
Cu1 Cu2 N2 C5 137.1(9) . . . . ?
S3 Cu1 N3 C9 -81.7(9) . . . . ?
S1 Cu1 N3 C9 70.8(9) . . . . ?
Cu3 Cu1 N3 C9 -153.0(9) . . . . ?
Cu2 Cu1 N3 C9 137.5(9) . . . . ?
S3 Cu1 N3 C7 106.5(7) . . . . ?
S1 Cu1 N3 C7 -101.0(7) . . . . ?
Cu3 Cu1 N3 C7 35.2(8) . . . . ?
Cu2 Cu1 N3 C7 -34.3(7) . . . . ?
I2 Cu4 N4 C11 -88.0(11) . . . . ?
Cu5 Cu4 N4 C11 9.3(13) . . . . ?
I1 Cu4 N4 C11 77.7(11) . . . . ?
I2 Cu4 N4 C7 98.8(8) . . . . ?
Cu5 Cu4 N4 C7 -163.9(6) . . . . ?
I1 Cu4 N4 C7 -95.4(8) . . . . ?
S1 Cu3 N5 C13 -107.0(7) 7 . . . ?
S2 Cu3 N5 C13 107.8(8) . . . . ?
Cu2 Cu3 N5 C13 -32.8(8) 7 . . . ?
Cu1 Cu3 N5 C13 33.8(8) . . . . ?
S1 Cu3 N5 C15 78.8(10) 7 . . . ?
S2 Cu3 N5 C15 -66.4(10) . . . . ?
Cu2 Cu3 N5 C15 153.1(10) 7 . . . ?
Cu1 Cu3 N5 C15 -140.4(10) . . . . ?
N6 Cu6 N6 C13 86.2(8) 2_554 . . . ?
I3 Cu6 N6 C13 -93.8(8) . . . . ?
N6 Cu6 N6 C17 -96.7(10) 2_554 . . . ?
I3 Cu6 N6 C17 83.3(10) . . . . ?
C3 N1 C1 N2 -0.5(18) . . . . ?
Cu5 N1 C1 N2 172.5(9) 6_565 . . . ?
C3 N1 C1 S1 178.5(10) . . . . ?
Cu5 N1 C1 S1 -8.5(12) 6_565 . . . ?
C5 N2 C1 N1 2.1(17) . . . . ?
Cu2 N2 C1 N1 178.6(9) . . . . ?
C5 N2 C1 S1 -176.9(8) . . . . ?
Cu2 N2 C1 S1 -0.3(12) . . . . ?
Cu3 S1 C1 N1 141.6(8) 7 . . . ?
Cu1 S1 C1 N1 -122.0(8) . . . . ?
Cu3 S1 C1 N2 -39.4(9) 7 . . . ?
Cu1 S1 C1 N2 57.1(9) . . . . ?
C1 N1 C3 C4 -3(2) . . . . ?
Cu5 N1 C3 C4 -175.9(11) 6_565 . . . ?
C1 N1 C3 C2 177.2(13) . . . . ?
Cu5 N1 C3 C2 4.7(19) 6_565 . . . ?
N1 C3 C4 C5 6(2) . . . . ?
C2 C3 C4 C5 -175.1(15) . . . . ?
C1 N2 C5 C4 0.2(17) . . . . ?
Cu2 N2 C5 C4 -176.1(10) . . . . ?
C1 N2 C5 C6 -179.8(11) . . . . ?
Cu2 N2 C5 C6 3.9(15) . . . . ?
C3 C4 C5 N2 -4(2) . . . . ?
C3 C4 C5 C6 176.1(14) . . . . ?
C9 N3 C7 N4 -0.6(16) . . . . ?
Cu1 N3 C7 N4 171.7(8) . . . . ?
C9 N3 C7 S2 -178.9(8) . . . . ?
Cu1 N3 C7 S2 -6.6(11) . . . . ?
C11 N4 C7 N3 -2.3(16) . . . . ?
Cu4 N4 C7 N3 171.6(8) . . . . ?
C11 N4 C7 S2 176.1(9) . . . . ?
Cu4 N4 C7 S2 -10.0(11) . . . . ?
Cu3 S2 C7 N3 -36.4(9) . . . . ?
Cu2 S2 C7 N3 60.0(9) . . . . ?
Cu3 S2 C7 N4 145.2(7) . . . . ?
Cu2 S2 C7 N4 -118.5(8) . . . . ?
C7 N3 C9 C10 3.2(16) . . . . ?
Cu1 N3 C9 C10 -168.7(9) . . . . ?
C7 N3 C9 C8 -178.7(10) . . . . ?
Cu1 N3 C9 C8 9.3(14) . . . . ?
N3 C9 C10 C11 -3.0(19) . . . . ?
C8 C9 C10 C11 179.2(13) . . . . ?
C7 N4 C11 C10 2.5(17) . . . . ?
Cu4 N4 C11 C10 -170.4(9) . . . . ?
C7 N4 C11 C12 -178.6(11) . . . . ?
Cu4 N4 C11 C12 8.5(17) . . . . ?
C9 C10 C11 N4 0.0(19) . . . . ?
C9 C10 C11 C12 -178.8(13) . . . . ?
C17 N6 C13 N5 3.4(17) . . . . ?
Cu6 N6 C13 N5 -179.2(8) . . . . ?
C17 N6 C13 S3 -176.9(9) . . . . ?
Cu6 N6 C13 S3 0.6(11) . . . . ?
C15 N5 C13 N6 -2.5(17) . . . . ?
Cu3 N5 C13 N6 -177.1(9) . . . . ?
C15 N5 C13 S3 177.8(9) . . . . ?
Cu3 N5 C13 S3 3.1(11) . . . . ?
Cu2 S3 C13 N6 -139.5(7) 7 . . . ?
Cu1 S3 C13 N6 128.8(8) . . . . ?
Cu2 S3 C13 N5 40.2(9) 7 . . . ?
Cu1 S3 C13 N5 -51.5(9) . . . . ?
C13 N5 C15 C16 1.0(18) . . . . ?
Cu3 N5 C15 C16 175.2(10) . . . . ?
C13 N5 C15 C14 -179.9(11) . . . . ?
Cu3 N5 C15 C14 -5.7(16) . . . . ?
N5 C15 C16 C17 -1(2) . . . . ?
C14 C15 C16 C17 -179.8(14) . . . . ?
C13 N6 C17 C16 -2.8(18) . . . . ?
Cu6 N6 C17 C16 180.0(10) . . . . ?
C13 N6 C17 C18 173.8(12) . . . . ?
Cu6 N6 C17 C18 -3.4(18) . . . . ?
C15 C16 C17 N6 2(2) . . . . ?
C15 C16 C17 C18 -174.7(15) . . . . ?
C19A Cl1 C19 Cl2 16(4) . . . . ?
C19A Cl1 C19 Cl2A -54(5) . . . . ?
Cl2A Cl2 C19 C19A -58(8) . . . . ?
Cl2 Cl2 C19 C19A -178(7) 5_755 . . . ?
C19A Cl2 C19 Cl1 -32(7) . . . . ?
Cl2A Cl2 C19 Cl1 -90(2) . . . . ?
Cl2 Cl2 C19 Cl1 149.5(14) 5_755 . . . ?
C19A Cl2 C19 Cl2A 58(8) . . . . ?
Cl2 Cl2 C19 Cl2A -120.0(17) 5_755 . . . ?
Cl2 Cl2A C19 C19A 31(3) . . . . ?
C19A Cl2A C19 Cl1 70.4(18) . . . . ?
Cl2 Cl2A C19 Cl1 101(2) . . . . ?
C19A Cl2A C19 Cl2 -31(3) . . . . ?
Cl1 C19 C19A Cl2 148(7) . . . . ?
Cl2A C19 C19A Cl2 -107(6) . . . . ?
Cl2 C19 C19A Cl1 -148(7) . . . . ?
Cl2A C19 C19A Cl1 105.0(18) . . . . ?
Cl1 C19 C19A Cl2A -105.0(18) . . . . ?
Cl2 C19 C19A Cl2A 107(6) . . . . ?
Cl2A Cl2 C19A C19 109(8) . . . . ?
Cl2 Cl2 C19A C19 3(12) 5_755 . . . ?
C19 Cl2 C19A Cl1 122(12) . . . . ?
Cl2A Cl2 C19A Cl1 -130(8) . . . . ?
Cl2 Cl2 C19A Cl1 124(5) 5_755 . . . ?
C19 Cl2 C19A Cl2A -109(8) . . . . ?
Cl2 Cl2 C19A Cl2A -106(5) 5_755 . . . ?
C19 Cl1 C19A Cl2 -136(11) . . . . ?
C19 Cl1 C19A Cl2A 96(6) . . . . ?
Cl2 Cl2A C19A C19 -131(5) . . . . ?
C19 Cl2A C19A Cl2 131(5) . . . . ?
C19 Cl2A C19A Cl1 -78(2) . . . . ?
Cl2 Cl2A C19A Cl1 151(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.905
_refine_diff_density_min         -4.032
_refine_diff_density_rms         0.293
