# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2373153'
loop_
_audit_author_name
_audit_author_address
Cu-L
;Taiyuan University
China
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-11-19 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            'C30 H39 Cu3 N8 O14 S6'
_chemical_formula_weight         1118.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4638(10)
_cell_length_b                   12.5600(11)
_cell_length_c                   16.3969(14)
_cell_angle_alpha                77.050(3)
_cell_angle_beta                 78.707(3)
_cell_angle_gamma                78.617(3)
_cell_volume                     2227.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.770
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49147
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11023
_reflns_number_gt                6338
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0931P)²+9.9843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11023
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2191
_refine_ls_wR_factor_gt          0.1812
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.07500(7) 0.06143(6) 0.04159(5) 0.0260(2) Uani 1 1 d . . . . .
Cu2 Cu 0.20432(7) -0.01469(6) 0.16347(5) 0.0275(2) Uani 1 1 d . . . . .
Cu3 Cu -0.40512(7) -0.05192(7) 0.45774(5) 0.0290(2) Uani 1 1 d . . . . .
C1 C -0.1276(4) 0.3991(3) 0.2553(2) 0.0377(17) Uani 1 1 d G . . . .
N2 N -0.0476(4) 0.4744(3) 0.2364(2) 0.0390(14) Uani 1 1 d G . . . .
C2 C -0.0496(4) 0.5434(3) 0.2923(3) 0.0398(17) Uani 1 1 d G . . . .
N3 N -0.1318(4) 0.5372(3) 0.3671(2) 0.0424(15) Uani 1 1 d G . . . .
C3 C -0.2118(4) 0.4619(3) 0.3861(2) 0.0376(16) Uani 1 1 d G . . . .
N1 N -0.2098(3) 0.3929(3) 0.3302(3) 0.0377(14) Uani 1 1 d G . . . .
C4 C -0.2158(7) 0.2215(6) 0.2356(5) 0.0419(18) Uani 1 1 d . . . . .
H4A H -0.275404 0.250551 0.279350 0.050 Uiso 1 1 calc R U . . .
H4B H -0.257957 0.206515 0.194673 0.050 Uiso 1 1 calc R U . . .
C5 C -0.1416(7) 0.1140(6) 0.2754(5) 0.0432(18) Uani 1 1 d . . . . .
H5A H -0.111847 0.126411 0.323381 0.052 Uiso 1 1 calc R U . . .
H5B H -0.193066 0.057835 0.296167 0.052 Uiso 1 1 calc R U . . .
C6 C -0.0363(7) 0.0726(5) 0.2131(4) 0.0338(16) Uani 1 1 d . . . . .
C7 C 0.1250(7) 0.6267(6) 0.1732(5) 0.0382(17) Uani 1 1 d . . . . .
H7A H 0.208232 0.633914 0.171191 0.046 Uiso 1 1 calc R U . . .
H7B H 0.124603 0.555005 0.160393 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0725(7) 0.7156(5) 0.1060(5) 0.0346(16) Uani 1 1 d . . . . .
H8A H -0.012941 0.713463 0.111843 0.041 Uiso 1 1 calc R U . . .
H8B H 0.110196 0.699852 0.050709 0.041 Uiso 1 1 calc R U . . .
C9 C 0.0887(6) 0.8303(5) 0.1101(4) 0.0270(13) Uani 1 1 d . . . . .
C10 C -0.3844(7) 0.3491(6) 0.4788(5) 0.047(2) Uani 1 1 d . . . . .
H10A H -0.458246 0.355255 0.519315 0.056 Uiso 1 1 calc R U . . .
H10B H -0.406192 0.355324 0.423518 0.056 Uiso 1 1 calc R U . . .
C11 C -0.3098(7) 0.2363(6) 0.5031(5) 0.0413(18) Uani 1 1 d . . . . .
H11A H -0.288241 0.229270 0.558595 0.050 Uiso 1 1 calc R U . . .
H11B H -0.235948 0.229417 0.462641 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1800(6) 0.2183(5) 0.0842(4) 0.0297(14) Uani 1 1 d . . . . .
C14 C 0.1915(6) 0.3374(5) 0.0829(5) 0.0326(15) Uani 1 1 d . . . . .
H14A H 0.140685 0.360850 0.132465 0.039 Uiso 1 1 calc R U . . .
H14B H 0.274159 0.340380 0.086542 0.039 Uiso 1 1 calc R U . . .
C15 C 0.1564(7) 0.4176(5) 0.0040(5) 0.0387(17) Uani 1 1 d . . . . .
H15A H 0.152056 0.492675 0.011902 0.046 Uiso 1 1 calc R U . . .
H15B H 0.076676 0.409235 -0.002733 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3449(4) 0.4933(3) -0.1026(3) 0.0420(18) Uani 1 1 d G . . . .
N5 N 0.3429(4) 0.5532(3) -0.0404(2) 0.0355(13) Uani 1 1 d G . . . .
C17 C 0.4181(4) 0.6319(3) -0.0548(2) 0.0340(15) Uani 1 1 d G . . . .
N6 N 0.4955(4) 0.6509(3) -0.1313(2) 0.0344(13) Uani 1 1 d G . . . .
C18 C 0.4975(4) 0.5911(3) -0.1935(2) 0.0428(18) Uani 1 1 d G . . . .
N4 N 0.4223(4) 0.5123(3) -0.1792(2) 0.0397(14) Uani 1 1 d G . . . .
C19 C 0.4947(6) 0.8114(6) -0.0259(5) 0.0412(18) Uani 1 1 d . . . . .
H19A H 0.533030 0.826069 0.017316 0.049 Uiso 1 1 calc R U . . .
H19B H 0.557676 0.785953 -0.069306 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4207(6) 0.9176(6) -0.0647(5) 0.0393(17) Uani 1 1 d . . . . .
H20A H 0.473505 0.972206 -0.088902 0.047 Uiso 1 1 calc R U . . .
H20B H 0.387237 0.903767 -0.110571 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6687(7) 0.7118(7) -0.2799(5) 0.0452(19) Uani 1 1 d . . . . .
H22A H 0.704397 0.686502 -0.228528 0.054 Uiso 1 1 calc R U . . .
H22B H 0.733901 0.716254 -0.327499 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5970(8) 0.8269(6) -0.2785(4) 0.0425(18) Uani 1 1 d . . . . .
H23A H 0.525826 0.820775 -0.235664 0.051 Uiso 1 1 calc R U . . .
H23B H 0.645494 0.870677 -0.261355 0.051 Uiso 1 1 calc R U . . .
O1 O 0.0596(5) 0.0260(4) 0.2404(3) 0.0396(12) Uani 1 1 d . . . . .
O2 O -0.0523(4) 0.0900(4) 0.1365(3) 0.0381(11) Uani 1 1 d . . . . .
O3 O 0.1492(4) 0.8426(4) 0.1613(3) 0.0331(11) Uani 1 1 d . . . . .
O4 O 0.0406(4) 0.9092(4) 0.0573(3) 0.0306(10) Uani 1 1 d . . . . .
O7 O 0.2286(4) 0.1439(4) 0.1378(3) 0.0348(11) Uani 1 1 d . . . . .
O8 O 0.1183(5) 0.2040(4) 0.0333(3) 0.0380(12) Uani 1 1 d . . . . .
S1 S -0.11972(18) 0.32336(15) 0.18372(12) 0.0402(4) Uani 1 1 d . . . . .
S2 S 0.0459(2) 0.63095(18) 0.27846(13) 0.0499(5) Uani 1 1 d . . . . .
S3 S -0.3070(2) 0.46148(17) 0.47578(14) 0.0509(6) Uani 1 1 d . . . . .
S4 S 0.2599(2) 0.39786(16) -0.09165(13) 0.0450(5) Uani 1 1 d . . . . .
S5 S 0.40387(18) 0.70245(16) 0.02150(12) 0.0406(4) Uani 1 1 d . . . . .
S6 S 0.5821(2) 0.61119(17) -0.28774(12) 0.0513(6) Uani 1 1 d . . . . .
O5 O -0.3246(5) 0.0662(5) 0.4693(4) 0.0475(13) Uani 1 1 d . . . . .
O6 O -0.4863(5) 0.1548(4) 0.5405(4) 0.0466(13) Uani 1 1 d . . . . .
C12 C -0.3791(7) 0.1446(6) 0.5046(5) 0.0366(16) Uani 1 1 d . . . . .
C21 C 0.3193(6) 0.9649(6) -0.0027(4) 0.0320(15) Uani 1 1 d . . . . .
C24 C 0.5579(7) 0.8881(6) -0.3612(4) 0.0330(15) Uani 1 1 d . . . . .
O11 O 0.3354(4) 0.9494(4) 0.0731(3) 0.0380(11) Uani 1 1 d . . . . .
O12 O 0.2257(4) 1.0156(4) -0.0317(3) 0.0400(12) Uani 1 1 d . . . . .
O9 O 0.4636(5) 0.9571(4) -0.3571(3) 0.0447(13) Uani 1 1 d . . . . .
O10 O 0.6240(5) 0.8684(5) -0.4283(3) 0.0505(15) Uani 1 1 d . . . . .
O14 O -0.2448(5) -0.1412(5) 0.3960(3) 0.0456(13) Uani 1 1 d . . . . .
C28 C -0.1968(8) -0.2237(7) 0.4409(5) 0.049(2) Uani 1 1 d . . . . .
H28 H -0.242924 -0.279370 0.465018 0.058 Uiso 1 1 calc R U . . .
N8 N -0.0891(7) -0.2403(6) 0.4576(5) 0.059(2) Uani 1 1 d . . . . .
C29 C -0.0401(11) -0.3395(9) 0.5129(7) 0.090(4) Uani 1 1 d . . . . .
H29A H 0.041276 -0.335657 0.517038 0.135 Uiso 1 1 calc R U . . .
H29B H -0.088143 -0.345226 0.568229 0.135 Uiso 1 1 calc R U . . .
H29C H -0.041129 -0.403260 0.490062 0.135 Uiso 1 1 calc R U . . .
C30 C -0.0125(11) -0.1585(11) 0.4219(10) 0.105(5) Uani 1 1 d . . . . .
H30A H 0.064351 -0.183458 0.440499 0.157 Uiso 1 1 calc R U . . .
H30B H -0.001680 -0.146902 0.361145 0.157 Uiso 1 1 calc R U . . .
H30C H -0.048946 -0.090232 0.439994 0.157 Uiso 1 1 calc R U . . .
O13 O 0.3130(6) -0.0763(5) 0.2621(4) 0.0555(16) Uani 1 1 d . . . . .
N7 N 0.4632(8) -0.2211(7) 0.2700(5) 0.070(2) Uani 1 1 d . . . . .
C25 C 0.4181(9) -0.1168(8) 0.2662(5) 0.056(2) Uani 1 1 d . . . . .
H25 H 0.470532 -0.069120 0.266640 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3878(14) -0.2998(9) 0.2662(9) 0.113(5) Uani 1 1 d . . . . .
H26A H 0.434906 -0.372442 0.269810 0.169 Uiso 1 1 calc R U . . .
H26B H 0.322198 -0.300059 0.312703 0.169 Uiso 1 1 calc R U . . .
H26C H 0.356511 -0.278850 0.213716 0.169 Uiso 1 1 calc R U . . .
C27 C 0.5859(12) -0.2649(15) 0.2815(9) 0.141(7) Uani 1 1 d . . . . .
H27A H 0.600839 -0.343090 0.282514 0.212 Uiso 1 1 calc R U . . .
H27B H 0.639493 -0.229226 0.235546 0.212 Uiso 1 1 calc R U . . .
H27C H 0.599284 -0.251585 0.334077 0.212 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 O8 1.920(4) . ?
Cu1 O2 1.958(5) . ?
Cu1 O12 1.966(5) 1_545 ?
Cu1 O4 1.978(4) 1_545 ?
Cu1 O4 2.214(4) 2_565 ?
Cu1 Cu2 2.6173(11) . ?
Cu2 O1 1.934(5) . ?
Cu2 O11 1.954(5) 1_545 ?
Cu2 O7 2.005(4) . ?
Cu2 O3 2.024(4) 1_545 ?
Cu2 O13 2.149(5) . ?
Cu3 O6 1.955(5) 2_456 ?
Cu3 O5 1.956(5) . ?
Cu3 O9 1.956(5) 2_565 ?
Cu3 O10 1.970(5) 1_446 ?
Cu3 O14 2.152(5) . ?
Cu3 Cu3 2.6198(16) 2_456 ?
C1 N2 1.3900 . ?
C1 N1 1.3900 . ?
C1 S1 1.648(3) . ?
N2 C2 1.3900 . ?
C2 N3 1.3900 . ?
C2 S2 1.651(3) . ?
N3 C3 1.3900 . ?
C3 N1 1.3900 . ?
C3 S3 1.650(3) . ?
C4 C5 1.530(10) . ?
C4 S1 1.809(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.509(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O1 1.253(9) . ?
C6 O2 1.269(8) . ?
C7 C8 1.505(10) . ?
C7 S2 1.793(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O3 1.242(7) . ?
C9 O4 1.274(8) . ?
C10 C11 1.516(11) . ?
C10 S3 1.796(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.517(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 O7 1.256(8) . ?
C13 O8 1.256(8) . ?
C13 C14 1.521(9) . ?
C14 C15 1.520(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 S4 1.805(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N5 1.3900 . ?
C16 N4 1.3900 . ?
C16 S4 1.649(3) . ?
N5 C17 1.3900 . ?
C17 N6 1.3900 . ?
C17 S5 1.653(3) . ?
N6 C18 1.3900 . ?
C18 N4 1.3900 . ?
C18 S6 1.651(3) . ?
C19 C20 1.513(11) . ?
C19 S5 1.824(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.508(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 C23 1.517(11) . ?
C22 S6 1.794(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.506(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
O5 C12 1.251(9) . ?
O6 C12 1.250(9) . ?
C21 O12 1.256(8) . ?
C21 O11 1.258(8) . ?
C24 O9 1.245(9) . ?
C24 O10 1.252(8) . ?
O14 C28 1.228(9) . ?
C28 N8 1.285(11) . ?
C28 H28 0.9300 . ?
N8 C30 1.433(13) . ?
N8 C29 1.451(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O13 C25 1.220(10) . ?
N7 C25 1.302(11) . ?
N7 C27 1.439(14) . ?
N7 C26 1.453(15) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
O8 Cu1 O2 89.5(2) . . ?
O8 Cu1 O12 91.3(2) . 1_545 ?
O2 Cu1 O12 166.1(2) . 1_545 ?
O8 Cu1 O4 174.9(2) . 1_545 ?
O2 Cu1 O4 90.4(2) . 1_545 ?
O12 Cu1 O4 87.6(2) 1_545 1_545 ?
O8 Cu1 O4 103.53(18) . 2_565 ?
O2 Cu1 O4 97.96(19) . 2_565 ?
O12 Cu1 O4 95.32(19) 1_545 2_565 ?
O4 Cu1 O4 81.51(18) 1_545 2_565 ?
O8 Cu1 Cu2 88.07(15) . . ?
O2 Cu1 Cu2 82.22(15) . . ?
O12 Cu1 Cu2 83.96(15) 1_545 . ?
O4 Cu1 Cu2 86.88(13) 1_545 . ?
O4 Cu1 Cu2 168.40(12) 2_565 . ?
O1 Cu2 O11 171.7(2) . 1_545 ?
O1 Cu2 O7 88.2(2) . . ?
O11 Cu2 O7 91.7(2) 1_545 . ?
O1 Cu2 O3 90.7(2) . 1_545 ?
O11 Cu2 O3 87.0(2) 1_545 1_545 ?
O7 Cu2 O3 162.74(19) . 1_545 ?
O1 Cu2 O13 94.1(2) . . ?
O11 Cu2 O13 94.2(2) 1_545 . ?
O7 Cu2 O13 98.6(2) . . ?
O3 Cu2 O13 98.6(2) 1_545 . ?
O1 Cu2 Cu1 86.74(16) . . ?
O11 Cu2 Cu1 85.01(15) 1_545 . ?
O7 Cu2 Cu1 80.88(14) . . ?
O3 Cu2 Cu1 81.86(13) 1_545 . ?
O13 Cu2 Cu1 179.05(19) . . ?
O6 Cu3 O5 168.5(2) 2_456 . ?
O6 Cu3 O9 89.8(2) 2_456 2_565 ?
O5 Cu3 O9 89.5(2) . 2_565 ?
O6 Cu3 O10 88.7(3) 2_456 1_446 ?
O5 Cu3 O10 89.7(3) . 1_446 ?
O9 Cu3 O10 168.2(2) 2_565 1_446 ?
O6 Cu3 O14 97.1(2) 2_456 . ?
O5 Cu3 O14 94.4(2) . . ?
O9 Cu3 O14 98.7(2) 2_565 . ?
O10 Cu3 O14 93.1(2) 1_446 . ?
O6 Cu3 Cu3 83.80(16) 2_456 2_456 ?
O5 Cu3 Cu3 84.66(16) . 2_456 ?
O9 Cu3 Cu3 84.95(16) 2_565 2_456 ?
O10 Cu3 Cu3 83.28(16) 1_446 2_456 ?
O14 Cu3 Cu3 176.26(16) . 2_456 ?
N2 C1 N1 120.0 . . ?
N2 C1 S1 116.0(2) . . ?
N1 C1 S1 124.0(2) . . ?
C1 N2 C2 120.0 . . ?
N3 C2 N2 120.0 . . ?
N3 C2 S2 116.0(2) . . ?
N2 C2 S2 124.0(3) . . ?
C2 N3 C3 120.0 . . ?
N3 C3 N1 120.0 . . ?
N3 C3 S3 116.5(2) . . ?
N1 C3 S3 123.4(2) . . ?
C3 N1 C1 120.0 . . ?
C5 C4 S1 110.8(5) . . ?
C5 C4 H4A 109.5 . . ?
S1 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 112.2(6) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O1 C6 O2 125.5(6) . . ?
O1 C6 C5 118.1(6) . . ?
O2 C6 C5 116.5(7) . . ?
C8 C7 S2 113.8(5) . . ?
C8 C7 H7A 108.8 . . ?
S2 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
S2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 113.6(6) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O3 C9 O4 124.2(6) . . ?
O3 C9 C8 119.6(6) . . ?
O4 C9 C8 116.1(6) . . ?
C11 C10 S3 113.1(6) . . ?
C11 C10 H10A 109.0 . . ?
S3 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
S3 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 111.0(6) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O7 C13 O8 125.8(6) . . ?
O7 C13 C14 117.6(6) . . ?
O8 C13 C14 116.6(6) . . ?
C15 C14 C13 113.4(6) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 S4 113.6(5) . . ?
C14 C15 H15A 108.9 . . ?
S4 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
S4 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N5 C16 N4 120.0 . . ?
N5 C16 S4 123.8(2) . . ?
N4 C16 S4 116.2(2) . . ?
C17 N5 C16 120.0 . . ?
N5 C17 N6 120.0 . . ?
N5 C17 S5 116.0(2) . . ?
N6 C17 S5 123.9(2) . . ?
C18 N6 C17 120.0 . . ?
N6 C18 N4 120.0 . . ?
N6 C18 S6 123.5(2) . . ?
N4 C18 S6 116.4(2) . . ?
C18 N4 C16 120.0 . . ?
C20 C19 S5 112.5(5) . . ?
C20 C19 H19A 109.1 . . ?
S5 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S5 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 113.8(6) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C23 C22 S6 114.4(6) . . ?
C23 C22 H22A 108.7 . . ?
S6 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
S6 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 115.3(6) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C6 O1 Cu2 120.8(5) . . ?
C6 O2 Cu1 124.5(5) . . ?
C9 O3 Cu2 125.5(4) . 1_565 ?
C9 O4 Cu1 121.1(4) . 1_565 ?
C9 O4 Cu1 140.2(4) . 2_565 ?
Cu1 O4 Cu1 98.49(18) 1_565 2_565 ?
C13 O7 Cu2 124.5(4) . . ?
C13 O8 Cu1 120.4(4) . . ?
C1 S1 C4 104.0(3) . . ?
C2 S2 C7 103.2(3) . . ?
C3 S3 C10 102.1(3) . . ?
C16 S4 C15 102.0(3) . . ?
C17 S5 C19 103.8(3) . . ?
C18 S6 C22 103.0(3) . . ?
C12 O5 Cu3 122.2(5) . . ?
C12 O6 Cu3 123.3(5) . 2_456 ?
O6 C12 O5 125.9(7) . . ?
O6 C12 C11 116.8(7) . . ?
O5 C12 C11 117.4(7) . . ?
O12 C21 O11 126.1(6) . . ?
O12 C21 C20 116.5(6) . . ?
O11 C21 C20 117.4(6) . . ?
O9 C24 O10 125.2(7) . . ?
O9 C24 C23 117.0(6) . . ?
O10 C24 C23 117.8(7) . . ?
C21 O11 Cu2 121.9(5) . 1_565 ?
C21 O12 Cu1 122.5(5) . 1_565 ?
C24 O9 Cu3 122.7(5) . 2_565 ?
C24 O10 Cu3 123.8(5) . 1_664 ?
C28 O14 Cu3 115.5(5) . . ?
O14 C28 N8 126.2(8) . . ?
O14 C28 H28 116.9 . . ?
N8 C28 H28 116.9 . . ?
C28 N8 C30 119.9(8) . . ?
C28 N8 C29 122.6(9) . . ?
C30 N8 C29 117.4(9) . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 O13 Cu2 136.3(6) . . ?
C25 N7 C27 122.7(11) . . ?
C25 N7 C26 120.3(9) . . ?
C27 N7 C26 116.9(11) . . ?
O13 C25 N7 125.6(10) . . ?
O13 C25 H25 117.2 . . ?
N7 C25 H25 117.2 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C1 N2 C2 0.0 . . . . ?
S1 C1 N2 C2 178.6(3) . . . . ?
C1 N2 C2 N3 0.0 . . . . ?
C1 N2 C2 S2 176.7(4) . . . . ?
N2 C2 N3 C3 0.0 . . . . ?
S2 C2 N3 C3 -176.9(4) . . . . ?
C2 N3 C3 N1 0.0 . . . . ?
C2 N3 C3 S3 -179.3(4) . . . . ?
N3 C3 N1 C1 0.0 . . . . ?
S3 C3 N1 C1 179.3(4) . . . . ?
N2 C1 N1 C3 0.0 . . . . ?
S1 C1 N1 C3 -178.5(4) . . . . ?
S1 C4 C5 C6 -51.4(8) . . . . ?
C4 C5 C6 O1 144.6(7) . . . . ?
C4 C5 C6 O2 -34.1(9) . . . . ?
S2 C7 C8 C9 68.9(7) . . . . ?
C7 C8 C9 O3 5.4(9) . . . . ?
C7 C8 C9 O4 -176.6(6) . . . . ?
S3 C10 C11 C12 -179.9(5) . . . . ?
O7 C13 C14 C15 166.5(6) . . . . ?
O8 C13 C14 C15 -16.3(9) . . . . ?
C13 C14 C15 S4 -68.5(7) . . . . ?
N4 C16 N5 C17 0.0 . . . . ?
S4 C16 N5 C17 179.7(4) . . . . ?
C16 N5 C17 N6 0.0 . . . . ?
C16 N5 C17 S5 177.2(3) . . . . ?
N5 C17 N6 C18 0.0 . . . . ?
S5 C17 N6 C18 -177.0(4) . . . . ?
C17 N6 C18 N4 0.0 . . . . ?
C17 N6 C18 S6 177.5(4) . . . . ?
N6 C18 N4 C16 0.0 . . . . ?
S6 C18 N4 C16 -177.6(4) . . . . ?
N5 C16 N4 C18 0.0 . . . . ?
S4 C16 N4 C18 -179.7(3) . . . . ?
S5 C19 C20 C21 58.6(7) . . . . ?
S6 C22 C23 C24 -71.0(8) . . . . ?
O2 C6 O1 Cu2 5.6(9) . . . . ?
C5 C6 O1 Cu2 -173.0(4) . . . . ?
O1 C6 O2 Cu1 -6.6(10) . . . . ?
C5 C6 O2 Cu1 172.0(4) . . . . ?
O4 C9 O3 Cu2 -8.5(9) . . . 1_565 ?
C8 C9 O3 Cu2 169.3(5) . . . 1_565 ?
O3 C9 O4 Cu1 7.8(9) . . . 1_565 ?
C8 C9 O4 Cu1 -170.1(4) . . . 1_565 ?
O3 C9 O4 Cu1 -177.7(5) . . . 2_565 ?
C8 C9 O4 Cu1 4.5(10) . . . 2_565 ?
O8 C13 O7 Cu2 -6.9(10) . . . . ?
C14 C13 O7 Cu2 170.1(4) . . . . ?
O7 C13 O8 Cu1 7.3(10) . . . . ?
C14 C13 O8 Cu1 -169.7(4) . . . . ?
N2 C1 S1 C4 170.8(3) . . . . ?
N1 C1 S1 C4 -10.7(4) . . . . ?
C5 C4 S1 C1 -95.7(6) . . . . ?
N3 C2 S2 C7 -174.4(3) . . . . ?
N2 C2 S2 C7 8.8(4) . . . . ?
C8 C7 S2 C2 94.2(5) . . . . ?
N3 C3 S3 C10 -176.3(4) . . . . ?
N1 C3 S3 C10 4.4(4) . . . . ?
C11 C10 S3 C3 75.9(6) . . . . ?
N5 C16 S4 C15 10.7(4) . . . . ?
N4 C16 S4 C15 -169.6(3) . . . . ?
C14 C15 S4 C16 -98.1(5) . . . . ?
N5 C17 S5 C19 -170.5(3) . . . . ?
N6 C17 S5 C19 6.5(4) . . . . ?
C20 C19 S5 C17 94.2(5) . . . . ?
N6 C18 S6 C22 4.9(4) . . . . ?
N4 C18 S6 C22 -177.6(3) . . . . ?
C23 C22 S6 C18 -71.4(6) . . . . ?
Cu3 O6 C12 O5 -4.1(11) 2_456 . . . ?
Cu3 O6 C12 C11 175.3(5) 2_456 . . . ?
Cu3 O5 C12 O6 4.5(11) . . . . ?
Cu3 O5 C12 C11 -174.9(5) . . . . ?
C10 C11 C12 O6 -45.4(9) . . . . ?
C10 C11 C12 O5 134.1(7) . . . . ?
C19 C20 C21 O12 -147.4(6) . . . . ?
C19 C20 C21 O11 32.0(9) . . . . ?
C22 C23 C24 O9 151.4(7) . . . . ?
C22 C23 C24 O10 -30.7(10) . . . . ?
O12 C21 O11 Cu2 9.0(10) . . . 1_565 ?
C20 C21 O11 Cu2 -170.3(4) . . . 1_565 ?
O11 C21 O12 Cu1 -9.7(10) . . . 1_565 ?
C20 C21 O12 Cu1 169.6(4) . . . 1_565 ?
O10 C24 O9 Cu3 -2.2(10) . . . 2_565 ?
C23 C24 O9 Cu3 175.5(5) . . . 2_565 ?
O9 C24 O10 Cu3 2.6(11) . . . 1_664 ?
C23 C24 O10 Cu3 -175.1(5) . . . 1_664 ?
Cu3 O14 C28 N8 -120.1(8) . . . . ?
O14 C28 N8 C30 -0.6(15) . . . . ?
O14 C28 N8 C29 178.7(9) . . . . ?
Cu2 O13 C25 N7 -85.3(13) . . . . ?
C27 N7 C25 O13 -174.9(10) . . . . ?
C26 N7 C25 O13 2.4(15) . . . . ?

_refine_diff_density_max         3.312
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.143



