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

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

data_b_sq
_database_code_depnum_ccdc_archive 'CCDC 1525694'
_audit_update_record             
;
2017-01-14 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        JLU-Liu39
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H112 Cu5 N14 O32 S3'
_chemical_formula_weight         2099.63

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'
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      tetragonal
_space_group_IT_number           135
_space_group_name_H-M_alt        'P 42/m b c'
_space_group_name_Hall           '-P 4c 2ab'

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

_cell_length_a                   31.236(4)
_cell_length_b                   31.236(4)
_cell_length_c                   28.194(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27509(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8185
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      23.90

_exptl_crystal_description       Block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_F_000             8728
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            175094
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.1560
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.922
_diffrn_reflns_theta_max         25.162
_diffrn_reflns_theta_full        25.162
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12562
_reflns_number_gt                6871
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12562
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.2953
_refine_ls_wR_factor_gt          0.1981
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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 0.9023(2) 0.2003(2) 0.4356(2) 0.0548(16) Uani 1 1 d . . . . .
C2 C 0.9261(2) 0.22082(19) 0.3960(2) 0.0528(15) Uani 1 1 d . . . . .
C3 C 0.9129(2) 0.2599(2) 0.3781(2) 0.0667(19) Uani 1 1 d . . . . .
H3 H 0.8892 0.2733 0.3913 0.080 Uiso 1 1 calc R U . . .
C4 C 0.9343(2) 0.2794(2) 0.3409(2) 0.0672(19) Uani 1 1 d . . . . .
H4 H 0.9250 0.3057 0.3293 0.081 Uiso 1 1 calc R U . . .
C5 C 0.9834(2) 0.2217(2) 0.3389(3) 0.076(2) Uani 1 1 d . . . . .
H5 H 1.0073 0.2082 0.3262 0.091 Uiso 1 1 calc R U . . .
C6 C 0.9613(2) 0.2026(2) 0.3769(3) 0.077(2) Uani 1 1 d . . . . .
H6 H 0.9711 0.1768 0.3891 0.093 Uiso 1 1 calc R U . . .
C7 C 0.9702(2) 0.2593(2) 0.3207(2) 0.0589(17) Uani 1 1 d . . . . .
C8 C 0.9963(2) 0.3242(2) 0.2779(2) 0.0579(17) Uani 1 1 d . . . . .
H8 H 0.9836 0.3407 0.3016 0.070 Uiso 1 1 calc R U . . .
C9 C 0.9927(2) 0.27969(19) 0.2804(2) 0.0611(18) Uani 1 1 d . . . . .
C10 C 1.0122(2) 0.2556(2) 0.2446(2) 0.069(2) Uani 1 1 d . . . . .
H10 H 1.0107 0.2259 0.2455 0.082 Uiso 1 1 calc R U . . .
C11 C 1.0342(2) 0.2760(2) 0.2074(2) 0.0635(18) Uani 1 1 d . . . . .
C12 C 1.0350(2) 0.32044(19) 0.2083(2) 0.0608(18) Uani 1 1 d . . . . .
H12 H 1.0487 0.3347 0.1837 0.073 Uiso 1 1 calc R U . . .
C13 C 1.0567(2) 0.25171(19) 0.1702(2) 0.0632(18) Uani 1 1 d . . . . .
C14 C 1.0407(3) 0.2138(2) 0.1553(3) 0.085(2) Uani 1 1 d . . . . .
H14 H 1.0159 0.2032 0.1692 0.102 Uiso 1 1 calc R U . . .
C15 C 1.0610(3) 0.1898(2) 0.1189(3) 0.080(2) Uani 1 1 d . . . . .
H15 H 1.0492 0.1642 0.1084 0.096 Uiso 1 1 calc R U . . .
C16 C 1.0990(2) 0.2052(2) 0.0993(2) 0.0590(16) Uani 1 1 d . . . . .
C17 C 1.1140(2) 0.2432(2) 0.1150(3) 0.078(2) Uani 1 1 d . . . . .
H17 H 1.1389 0.2544 0.1017 0.093 Uiso 1 1 calc R U . . .
C18 C 1.0933(2) 0.2659(2) 0.1505(3) 0.078(2) Uani 1 1 d . . . . .
H18 H 1.1050 0.2915 0.1611 0.094 Uiso 1 1 calc R U . . .
C19 C 1.1218(2) 0.1802(2) 0.0632(2) 0.0557(16) Uani 1 1 d . . . A 1
O3 O 1.15695(16) 0.19510(14) 0.04884(15) 0.0632(12) Uani 1 1 d . . . A 1
O4 O 1.10478(14) 0.14601(15) 0.04909(15) 0.0616(12) Uani 1 1 d . . . A 1
Cu1 Cu 0.83302(3) 0.19247(3) 0.5000 0.0447(3) Uani 1 2 d S T P . .
Cu2 Cu 0.89026(3) 0.13060(3) 0.5000 0.0461(3) Uani 1 2 d S T P . .
Cu3 Cu 1.02158(2) 0.40859(2) 0.24561(2) 0.0492(3) Uani 1 1 d . . . . .
Cu4 Cu 1.0000 0.5000 0.29964(3) 0.0472(3) Uani 1 2 d S T P . .
N1 N 1.01703(17) 0.34408(15) 0.24286(17) 0.0546(13) Uani 1 1 d . . . . .
O1 O 0.86918(14) 0.21796(13) 0.45075(14) 0.0560(11) Uani 1 1 d . . . . .
O2 O 0.91733(14) 0.16539(15) 0.45027(15) 0.0622(12) Uani 1 1 d . . . . .
O5 O 0.7829(3) 0.2396(2) 0.5000 0.100(3) Uani 1 2 d S T P . .
O6 O 0.9366(3) 0.0802(3) 0.5000 0.108(3) Uani 1 2 d S T P . .
O7 O 1.02991(11) 0.47009(11) 0.2500 0.0417(13) Uani 1 2 d S T P . .
O8 O 1.03438(19) 0.40016(15) 0.31434(17) 0.0873(17) Uani 1 1 d . . . . .
O9 O 1.02586(15) 0.46813(15) 0.35192(15) 0.0748(15) Uani 1 1 d . . . . .
O10 O 1.09350(15) 0.4476(2) 0.31931(18) 0.0892(17) Uani 1 1 d . . . . .
O11 O 1.06743(17) 0.41386(16) 0.38886(16) 0.0790(15) Uani 1 1 d . . . . .
O12 O 0.95894(16) 0.41900(17) 0.2208(2) 0.0860(15) Uani 1 1 d . . . . .
O13 O 0.9186(2) 0.38253(19) 0.2818(3) 0.122(2) Uani 1 1 d . . . . .
S1 S 1.05600(5) 0.43211(6) 0.34416(5) 0.0580(5) Uani 1 1 d . . . . .
S2 S 0.91945(6) 0.41945(6) 0.2500 0.0794(9) Uani 1 2 d S T P . .


_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 O2 1.258(7) . ?
C1 O1 1.248(7) . ?
C1 C2 1.485(8) . ?
C2 C3 1.382(9) . ?
C2 C6 1.350(8) . ?
C3 C4 1.387(8) . ?
C3 H3 0.9300 . ?
C4 C7 1.406(8) . ?
C4 H4 0.9300 . ?
C5 C7 1.346(9) . ?
C5 C6 1.407(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C9 1.480(8) . ?
C8 N1 1.334(7) . ?
C8 C9 1.398(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(8) . ?
C10 C11 1.408(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(8) . ?
C11 C13 1.472(8) . ?
C12 N1 1.344(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.351(9) . ?
C13 C18 1.346(9) . ?
C14 C15 1.420(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.350(9) . ?
C16 C19 1.467(8) . ?
C17 C18 1.388(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O4 1.259(7) . ?
C19 O3 1.259(7) . ?
O3 Cu1 1.975(4) 10_666 ?
O4 Cu2 1.962(4) 10_666 ?
Cu1 O1 1.959(4) . ?
Cu1 O1 1.959(4) 11_556 ?
Cu1 O3 1.975(4) 12_646 ?
Cu1 O3 1.975(4) 2_645 ?
Cu1 O5 2.149(8) . ?
Cu1 Cu2 2.6328(15) . ?
Cu2 O2 1.965(4) . ?
Cu2 O2 1.965(4) 11_556 ?
Cu2 O4 1.962(4) 12_646 ?
Cu2 O4 1.962(4) 2_645 ?
Cu2 O6 2.138(8) . ?
Cu3 O7 1.943(3) . ?
Cu3 O8 1.996(5) . ?
Cu3 N1 2.022(5) . ?
Cu3 O10 2.069(4) 8_665 ?
Cu3 O12 2.104(5) . ?
Cu4 O7 1.925(4) 3_765 ?
Cu4 O7 1.925(4) . ?
Cu4 O9 1.953(4) 3_765 ?
Cu4 O9 1.953(4) . ?
Cu4 Cu4 2.7989(19) 6_545 ?
O7 Cu4 1.925(4) 6_545 ?
O7 Cu3 1.942(3) 8_665 ?
O8 S1 1.469(5) . ?
O9 S1 1.483(5) . ?
O10 S1 1.449(5) . ?
O10 Cu3 2.068(4) 8_665 ?
O11 S1 1.429(4) . ?
O12 S2 1.484(5) . ?
O13 S2 1.461(6) . ?
S2 O12 1.484(5) 6_545 ?
S2 O13 1.461(6) 6_545 ?

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
O2 C1 O1 125.4(6) . . ?
O2 C1 C2 115.8(6) . . ?
O1 C1 C2 118.8(6) . . ?
C3 C2 C6 117.9(6) . . ?
C3 C2 C1 120.4(6) . . ?
C6 C2 C1 121.7(6) . . ?
C2 C3 C4 121.4(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C7 119.7(6) . . ?
C3 C4 H4 120.2 . . ?
C7 C4 H4 120.2 . . ?
C7 C5 C6 120.6(6) . . ?
C7 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C2 C6 C5 121.8(6) . . ?
C2 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C7 C4 118.6(6) . . ?
C5 C7 C9 121.5(6) . . ?
C4 C7 C9 119.8(6) . . ?
N1 C8 C9 122.5(5) . . ?
N1 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 117.7(6) . . ?
C8 C9 C7 120.3(5) . . ?
C10 C9 C7 122.0(6) . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 116.5(6) . . ?
C12 C11 C13 121.4(6) . . ?
C10 C11 C13 122.0(6) . . ?
N1 C12 C11 123.8(6) . . ?
N1 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C14 C13 C18 118.2(6) . . ?
C14 C13 C11 119.8(6) . . ?
C18 C13 C11 122.0(6) . . ?
C13 C14 C15 121.5(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 119.0(7) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 118.0(6) . . ?
C17 C16 C19 121.7(6) . . ?
C15 C16 C19 120.4(6) . . ?
C16 C17 C18 121.5(7) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 121.8(7) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
O4 C19 O3 125.4(6) . . ?
O4 C19 C16 117.7(6) . . ?
O3 C19 C16 116.8(6) . . ?
C19 O3 Cu1 123.4(4) . 10_666 ?
C19 O4 Cu2 122.7(4) . 10_666 ?
O1 Cu1 O1 90.3(2) . 11_556 ?
O1 Cu1 O3 89.46(18) . 12_646 ?
O1 Cu1 O3 168.3(2) 11_556 12_646 ?
O1 Cu1 O3 168.3(2) . 2_645 ?
O1 Cu1 O3 89.46(18) 11_556 2_645 ?
O3 Cu1 O3 88.4(3) 12_646 2_645 ?
O1 Cu1 O5 98.2(2) . . ?
O1 Cu1 O5 98.2(2) 11_556 . ?
O3 Cu1 O5 93.5(2) 12_646 . ?
O3 Cu1 O5 93.5(2) 2_645 . ?
O1 Cu1 Cu2 84.66(13) . . ?
O1 Cu1 Cu2 84.66(13) 11_556 . ?
O3 Cu1 Cu2 83.66(14) 12_646 . ?
O3 Cu1 Cu2 83.66(14) 2_645 . ?
O5 Cu1 Cu2 176.0(2) . . ?
O2 Cu2 O2 91.0(3) . 11_556 ?
O2 Cu2 O4 88.43(19) . 12_646 ?
O2 Cu2 O4 168.3(2) 11_556 12_646 ?
O2 Cu2 O4 168.3(2) . 2_645 ?
O2 Cu2 O4 88.43(19) 11_556 2_645 ?
O4 Cu2 O4 89.7(3) 12_646 2_645 ?
O2 Cu2 O6 96.6(2) . . ?
O2 Cu2 O6 96.6(2) 11_556 . ?
O4 Cu2 O6 95.1(2) 12_646 . ?
O4 Cu2 O6 95.1(2) 2_645 . ?
O2 Cu2 Cu1 83.47(14) . . ?
O2 Cu2 Cu1 83.47(14) 11_556 . ?
O4 Cu2 Cu1 84.82(14) 12_646 . ?
O4 Cu2 Cu1 84.82(14) 2_645 . ?
O6 Cu2 Cu1 179.8(2) . . ?
O7 Cu3 O8 92.39(14) . . ?
O7 Cu3 N1 176.1(2) . . ?
O8 Cu3 N1 85.4(2) . . ?
O7 Cu3 O10 91.45(14) . 8_665 ?
O8 Cu3 O10 139.6(3) . 8_665 ?
N1 Cu3 O10 88.13(18) . 8_665 ?
O7 Cu3 O12 89.59(18) . . ?
O8 Cu3 O12 122.0(2) . . ?
N1 Cu3 O12 94.4(2) . . ?
O10 Cu3 O12 98.2(2) 8_665 . ?
O7 Cu4 O7 86.7(2) 3_765 . ?
O7 Cu4 O9 95.77(17) 3_765 3_765 ?
O7 Cu4 O9 175.37(16) . 3_765 ?
O7 Cu4 O9 175.37(15) 3_765 . ?
O7 Cu4 O9 95.77(17) . . ?
O9 Cu4 O9 82.0(3) 3_765 . ?
O7 Cu4 Cu4 43.35(11) 3_765 6_545 ?
O7 Cu4 Cu4 43.35(11) . 6_545 ?
O9 Cu4 Cu4 138.99(13) 3_765 6_545 ?
O9 Cu4 Cu4 138.99(13) . 6_545 ?
C8 N1 C12 118.9(5) . . ?
C8 N1 Cu3 117.9(4) . . ?
C12 N1 Cu3 123.1(4) . . ?
C1 O1 Cu1 122.8(4) . . ?
C1 O2 Cu2 123.6(4) . . ?
Cu4 O7 Cu4 93.3(2) 6_545 . ?
Cu4 O7 Cu3 117.47(14) 6_545 8_665 ?
Cu4 O7 Cu3 111.64(3) . 8_665 ?
Cu4 O7 Cu3 111.64(3) 6_545 . ?
Cu4 O7 Cu3 117.47(14) . . ?
Cu3 O7 Cu3 105.6(2) 8_665 . ?
S1 O8 Cu3 123.9(3) . . ?
S1 O9 Cu4 122.5(3) . . ?
S1 O10 Cu3 123.9(3) . 8_665 ?
S2 O12 Cu3 126.1(3) . . ?
O11 S1 O10 111.0(3) . . ?
O11 S1 O9 109.3(3) . . ?
O10 S1 O9 109.3(3) . . ?
O11 S1 O8 110.4(3) . . ?
O10 S1 O8 108.8(4) . . ?
O9 S1 O8 107.9(3) . . ?
O12 S2 O12 108.9(4) 6_545 . ?
O12 S2 O13 110.4(3) 6_545 6_545 ?
O12 S2 O13 108.4(4) . 6_545 ?
O12 S2 O13 108.4(4) 6_545 . ?
O12 S2 O13 110.4(3) . . ?
O13 S2 O13 110.3(6) 6_545 . ?

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
O2 C1 C2 C3 -178.3(6) . . . . ?
O1 C1 C2 C3 3.6(9) . . . . ?
O2 C1 C2 C6 0.5(10) . . . . ?
O1 C1 C2 C6 -177.6(7) . . . . ?
C6 C2 C3 C4 1.7(11) . . . . ?
C1 C2 C3 C4 -179.4(6) . . . . ?
C2 C3 C4 C7 0.0(11) . . . . ?
C3 C2 C6 C5 -2.1(11) . . . . ?
C1 C2 C6 C5 179.0(7) . . . . ?
C7 C5 C6 C2 0.8(13) . . . . ?
C6 C5 C7 C4 0.8(12) . . . . ?
C6 C5 C7 C9 -179.3(7) . . . . ?
C3 C4 C7 C5 -1.2(11) . . . . ?
C3 C4 C7 C9 178.9(7) . . . . ?
N1 C8 C9 C10 0.5(11) . . . . ?
N1 C8 C9 C7 178.5(6) . . . . ?
C5 C7 C9 C8 -144.7(8) . . . . ?
C4 C7 C9 C8 35.2(11) . . . . ?
C5 C7 C9 C10 33.2(11) . . . . ?
C4 C7 C9 C10 -146.9(7) . . . . ?
C8 C9 C10 C11 -0.6(11) . . . . ?
C7 C9 C10 C11 -178.5(7) . . . . ?
C9 C10 C11 C12 -0.4(11) . . . . ?
C9 C10 C11 C13 177.3(7) . . . . ?
C10 C11 C12 N1 1.5(11) . . . . ?
C13 C11 C12 N1 -176.2(7) . . . . ?
C12 C11 C13 C14 -148.2(8) . . . . ?
C10 C11 C13 C14 34.3(11) . . . . ?
C12 C11 C13 C18 32.5(12) . . . . ?
C10 C11 C13 C18 -145.1(8) . . . . ?
C18 C13 C14 C15 -1.8(13) . . . . ?
C11 C13 C14 C15 178.8(7) . . . . ?
C13 C14 C15 C16 1.9(13) . . . . ?
C14 C15 C16 C17 -1.9(11) . . . . ?
C14 C15 C16 C19 177.2(7) . . . . ?
C15 C16 C17 C18 1.8(12) . . . . ?
C19 C16 C17 C18 -177.2(7) . . . . ?
C14 C13 C18 C17 1.6(13) . . . . ?
C11 C13 C18 C17 -179.0(7) . . . . ?
C16 C17 C18 C13 -1.7(13) . . . . ?
C17 C16 C19 O4 -177.2(7) . . . . ?
C15 C16 C19 O4 3.8(10) . . . . ?
C17 C16 C19 O3 2.4(10) . . . . ?
C15 C16 C19 O3 -176.5(7) . . . . ?
O4 C19 O3 Cu1 0.3(9) . . . 10_666 ?
C16 C19 O3 Cu1 -179.3(4) . . . 10_666 ?
O3 C19 O4 Cu2 -1.1(9) . . . 10_666 ?
C16 C19 O4 Cu2 178.5(4) . . . 10_666 ?
C9 C8 N1 C12 0.6(10) . . . . ?
C9 C8 N1 Cu3 -177.4(6) . . . . ?
C11 C12 N1 C8 -1.7(10) . . . . ?
C11 C12 N1 Cu3 176.2(6) . . . . ?
O2 C1 O1 Cu1 -1.9(9) . . . . ?
C2 C1 O1 Cu1 176.0(4) . . . . ?
O1 C1 O2 Cu2 1.2(9) . . . . ?
C2 C1 O2 Cu2 -176.8(4) . . . . ?
Cu3 O10 S1 O11 -177.7(4) 8_665 . . . ?
Cu3 O10 S1 O9 -57.0(5) 8_665 . . . ?
Cu3 O10 S1 O8 60.6(5) 8_665 . . . ?
Cu4 O9 S1 O11 -176.8(3) . . . . ?
Cu4 O9 S1 O10 61.5(4) . . . . ?
Cu4 O9 S1 O8 -56.6(4) . . . . ?
Cu3 O8 S1 O11 -169.4(4) . . . . ?
Cu3 O8 S1 O10 -47.4(5) . . . . ?
Cu3 O8 S1 O9 71.1(4) . . . . ?
Cu3 O12 S2 O12 71.8(3) . . . 6_545 ?
Cu3 O12 S2 O13 -168.1(4) . . . 6_545 ?
Cu3 O12 S2 O13 -47.1(5) . . . . ?

_refine_diff_density_max         1.328
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.092



