# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_xb7531
_database_code_depnum_ccdc_archive 'CCDC 1959960'
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H16 Cu9 N24 O27 S2'
_chemical_formula_weight         1564.47

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'
Cu Cu 0.3201 1.2651 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   10.4983(6)
_cell_length_b                   30.2025(16)
_cell_length_c                   16.5890(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5260.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4143
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3060
_exptl_absorpt_coefficient_mu    3.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_reflns_number            25107
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4716
_reflns_number_gt                3592
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0443P)²+19.7452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00053(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4716
_refine_ls_number_parameters     380
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.88603(7) 0.48919(2) 0.56766(4) 0.02244(19) Uani 1 1 d . . .
Cu2 Cu 0.82018(7) 0.46502(2) 0.37443(4) 0.02369(19) Uani 1 1 d . . .
Cu3 Cu 0.69813(6) 0.43162(2) 0.19764(4) 0.02036(19) Uani 1 1 d . . .
Cu4 Cu 0.76734(6) 0.35666(2) 0.34100(4) 0.02227(19) Uani 1 1 d . . .
Cu5 Cu 0.70758(10) 0.2500 0.28952(6) 0.0279(3) Uani 1 2 d S . .
S1 S 0.52185(13) 0.42340(5) 0.36734(8) 0.0278(3) Uani 1 1 d . . .
N1 N 0.8870(4) 0.42631(14) 0.5320(2) 0.0225(10) Uani 1 1 d . . .
N2 N 0.8504(4) 0.41880(14) 0.4570(2) 0.0200(9) Uani 1 1 d . . .
N3 N 0.8433(4) 0.37587(15) 0.4458(3) 0.0253(10) Uani 1 1 d . . .
N4 N 0.8753(5) 0.35446(15) 0.5133(3) 0.0283(11) Uani 1 1 d . . .
N5 N 0.8308(5) 0.47116(14) 0.6837(3) 0.0254(11) Uani 1 1 d . . .
N6 N 0.7815(4) 0.50510(14) 0.7238(3) 0.0246(10) Uani 1 1 d . . .
N7 N 0.7249(5) 0.49071(15) 0.7894(3) 0.0343(12) Uani 1 1 d . . .
N8 N 0.7368(7) 0.44706(16) 0.7942(3) 0.0504(17) Uani 1 1 d . . .
N9 N 0.6806(5) 0.29881(15) 0.2080(3) 0.0294(11) Uani 1 1 d . . .
N10 N 0.7104(4) 0.33918(14) 0.2321(3) 0.0243(10) Uani 1 1 d . . .
N11 N 0.6805(4) 0.36727(14) 0.1758(3) 0.0254(10) Uani 1 1 d . . .
N12 N 0.6324(6) 0.34661(16) 0.1133(3) 0.0507(17) Uani 1 1 d . . .
O1 O 0.6004(4) 0.45992(14) 0.3990(3) 0.0376(10) Uani 1 1 d . . .
O2 O 0.5222(4) 0.42575(15) 0.2778(2) 0.0353(10) Uani 1 1 d . . .
O3 O 0.5759(4) 0.38038(14) 0.3923(3) 0.0412(11) Uani 1 1 d . . .
O4 O 0.3900(4) 0.42756(15) 0.3958(3) 0.0401(11) Uani 1 1 d . . .
C1 C 0.9022(5) 0.38654(18) 0.5660(3) 0.0263(13) Uani 1 1 d . . .
C2 C 0.9408(7) 0.3795(2) 0.6504(3) 0.0427(17) Uani 1 1 d . . .
H2A H 1.0116 0.3991 0.6627 0.051 Uiso 1 1 calc R . .
H2B H 0.9707 0.3493 0.6564 0.051 Uiso 1 1 calc R . .
C3 C 0.8341(9) 0.3878(2) 0.7113(4) 0.056(2) Uani 1 1 d . . .
H3A H 0.7575 0.3733 0.6920 0.067 Uiso 1 1 calc R . .
H3B H 0.8575 0.3739 0.7619 0.067 Uiso 1 1 calc R . .
C4 C 0.8034(7) 0.43577(19) 0.7277(4) 0.0400(17) Uani 1 1 d . . .
C5 C 0.6329(9) 0.30419(19) 0.1339(4) 0.059(2) Uani 1 1 d . . .
C6 C 0.5385(14) 0.2682(4) 0.0951(9) 0.039(3) Uani 0.50 1 d P . .
C7 C 0.6296(18) 0.2677(4) 0.0668(7) 0.044(4) Uani 0.50 1 d P . .
O5 O 0.8812(4) 0.50675(12) 0.4524(2) 0.0235(8) Uani 1 1 d D . .
H5A H 0.837(5) 0.5277(13) 0.455(4) 0.028 Uiso 1 1 d D . .
O6 O 0.8046(3) 0.41632(11) 0.2949(2) 0.0197(8) Uani 1 1 d D . .
H6A H 0.877(3) 0.4155(19) 0.277(3) 0.024 Uiso 1 1 d D . .
O7 O 0.6034(4) 0.45144(11) 0.1057(2) 0.0230(8) Uani 1 1 d D . .
H7A H 0.604(6) 0.4330(14) 0.070(3) 0.028 Uiso 1 1 d D . .
O8 O 0.7529(5) 0.29570(12) 0.3641(2) 0.0347(10) Uani 1 1 d D . .
H8A H 0.769(6) 0.287(2) 0.4099(19) 0.042 Uiso 1 1 d D . .
O9 O 0.4727(8) 0.2500 0.3109(6) 0.084(3) Uani 1 2 d S . .
O10 O 0.2520(6) 0.40924(19) 0.5384(3) 0.0721(17) Uani 1 1 d . . .
O11 O 0.6343(7) 0.4790(2) 0.5586(4) 0.090(2) Uani 1 1 d . . .
O12 O 0.4360(10) 0.3091(3) 0.4393(7) 0.161(4) Uani 1 1 d . . .
O13 O 0.557(2) 0.3887(8) 0.5762(13) 0.157(8) Uani 0.50 1 d P . .
O14 O 0.502(2) 0.4116(9) 0.6324(14) 0.169(10) Uani 0.50 1 d P . .
O15 O 0.2543(16) 0.3202(4) 0.5760(9) 0.106(5) Uani 0.50 1 d P . .
O16 O 0.786(4) 0.2500 0.5289(16) 0.151(13) Uani 0.50 2 d SP . .
O17 O 0.645(5) 0.2500 0.5154(18) 0.21(2) Uani 0.50 2 d SP . .


_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 O7 1.904(4) 2_665 ?
Cu1 O5 1.986(4) . ?
Cu1 N1 1.989(4) . ?
Cu1 N5 2.082(4) . ?
Cu2 O5 1.916(4) . ?
Cu2 N2 1.981(4) . ?
Cu2 O6 1.983(3) . ?
Cu2 N7 2.001(5) 2_664 ?
Cu2 O1 2.348(4) . ?
Cu3 O7 1.917(4) . ?
Cu3 N6 1.971(4) 2_664 ?
Cu3 N11 1.986(4) . ?
Cu3 O6 2.016(4) . ?
Cu3 O2 2.283(4) . ?
Cu4 O8 1.886(4) . ?
Cu4 N10 1.974(4) . ?
Cu4 O6 1.996(4) . ?
Cu4 N3 1.999(4) . ?
Cu4 O3 2.297(4) . ?
Cu5 O8 1.913(4) 7_565 ?
Cu5 O8 1.913(4) . ?
Cu5 N9 2.020(5) 7_565 ?
Cu5 N9 2.020(5) . ?
S1 O4 1.468(4) . ?
S1 O1 1.474(4) . ?
S1 O3 1.477(4) . ?
S1 O2 1.487(4) . ?
N1 N2 1.322(6) . ?
N1 C1 1.337(7) . ?
N2 N3 1.312(6) . ?
N3 N4 1.336(6) . ?
N4 C1 1.335(7) . ?
N5 C4 1.326(7) . ?
N5 N6 1.327(6) . ?
N6 N7 1.314(6) . ?
N6 Cu3 1.971(4) 2_665 ?
N7 N8 1.327(7) . ?
N7 Cu2 2.001(5) 2_665 ?
N8 C4 1.350(8) . ?
N9 N10 1.321(6) . ?
N9 C5 1.337(7) . ?
N10 N11 1.301(6) . ?
N11 N12 1.311(6) . ?
N12 C5 1.326(8) . ?
C1 C2 1.473(8) . ?
C2 C3 1.529(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.509(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C7 1.568(13) . ?
C5 C6 1.605(14) . ?
C6 C6 1.10(2) 7_565 ?
C6 C7 1.520(16) 7_565 ?
C7 C7 1.07(2) 7_565 ?
C7 C6 1.520(16) 7_565 ?
O5 H5A 0.79(2) . ?
O6 H6A 0.82(2) . ?
O7 Cu1 1.904(3) 2_664 ?
O7 H7A 0.81(2) . ?
O8 H8A 0.82(2) . ?
O13 O14 1.30(3) . ?
O16 O17 1.50(5) . ?

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
O7 Cu1 O5 93.98(15) 2_665 . ?
O7 Cu1 N1 175.79(18) 2_665 . ?
O5 Cu1 N1 88.19(16) . . ?
O7 Cu1 N5 87.49(16) 2_665 . ?
O5 Cu1 N5 162.35(18) . . ?
N1 Cu1 N5 91.53(17) . . ?
O5 Cu2 N2 86.76(16) . . ?
O5 Cu2 O6 164.72(16) . . ?
N2 Cu2 O6 87.16(16) . . ?
O5 Cu2 N7 96.63(17) . 2_664 ?
N2 Cu2 N7 175.1(2) . 2_664 ?
O6 Cu2 N7 90.39(17) . 2_664 ?
O5 Cu2 O1 104.75(16) . . ?
N2 Cu2 O1 89.50(17) . . ?
O6 Cu2 O1 89.19(14) . . ?
N7 Cu2 O1 86.2(2) 2_664 . ?
O7 Cu3 N6 85.91(16) . 2_664 ?
O7 Cu3 N11 96.44(17) . . ?
N6 Cu3 N11 177.61(18) 2_664 . ?
O7 Cu3 O6 174.82(15) . . ?
N6 Cu3 O6 89.20(16) 2_664 . ?
N11 Cu3 O6 88.47(16) . . ?
O7 Cu3 O2 93.89(16) . . ?
N6 Cu3 O2 92.00(17) 2_664 . ?
N11 Cu3 O2 87.42(18) . . ?
O6 Cu3 O2 87.98(14) . . ?
O8 Cu4 N10 84.27(17) . . ?
O8 Cu4 O6 166.98(17) . . ?
N10 Cu4 O6 87.15(16) . . ?
O8 Cu4 N3 97.98(17) . . ?
N10 Cu4 N3 173.79(19) . . ?
O6 Cu4 N3 89.60(16) . . ?
O8 Cu4 O3 99.16(18) . . ?
N10 Cu4 O3 99.05(18) . . ?
O6 Cu4 O3 91.84(15) . . ?
N3 Cu4 O3 86.34(18) . . ?
O8 Cu5 O8 92.3(2) 7_565 . ?
O8 Cu5 N9 86.62(17) 7_565 7_565 ?
O8 Cu5 N9 173.6(2) . 7_565 ?
O8 Cu5 N9 173.6(2) 7_565 . ?
O8 Cu5 N9 86.62(17) . . ?
N9 Cu5 N9 93.7(3) 7_565 . ?
O4 S1 O1 110.4(2) . . ?
O4 S1 O3 110.3(3) . . ?
O1 S1 O3 110.1(3) . . ?
O4 S1 O2 108.6(2) . . ?
O1 S1 O2 108.6(3) . . ?
O3 S1 O2 108.7(3) . . ?
N2 N1 C1 106.1(4) . . ?
N2 N1 Cu1 116.3(3) . . ?
C1 N1 Cu1 137.1(4) . . ?
N3 N2 N1 108.6(4) . . ?
N3 N2 Cu2 126.1(3) . . ?
N1 N2 Cu2 125.2(3) . . ?
N2 N3 N4 110.2(4) . . ?
N2 N3 Cu4 115.6(3) . . ?
N4 N3 Cu4 133.5(3) . . ?
C1 N4 N3 104.5(4) . . ?
C4 N5 N6 105.2(4) . . ?
C4 N5 Cu1 141.3(4) . . ?
N6 N5 Cu1 111.7(3) . . ?
N7 N6 N5 109.6(4) . . ?
N7 N6 Cu3 123.5(3) . 2_665 ?
N5 N6 Cu3 126.6(3) . 2_665 ?
N6 N7 N8 109.6(4) . . ?
N6 N7 Cu2 118.0(3) . 2_665 ?
N8 N7 Cu2 130.1(4) . 2_665 ?
N7 N8 C4 104.5(5) . . ?
N10 N9 C5 104.8(4) . . ?
N10 N9 Cu5 115.9(3) . . ?
C5 N9 Cu5 139.1(4) . . ?
N11 N10 N9 109.1(4) . . ?
N11 N10 Cu4 123.8(3) . . ?
N9 N10 Cu4 126.6(3) . . ?
N10 N11 N12 110.5(4) . . ?
N10 N11 Cu3 119.0(3) . . ?
N12 N11 Cu3 130.2(4) . . ?
N11 N12 C5 104.7(5) . . ?
S1 O1 Cu2 122.5(2) . . ?
S1 O2 Cu3 126.0(2) . . ?
S1 O3 Cu4 120.4(2) . . ?
N4 C1 N1 110.5(5) . . ?
N4 C1 C2 125.2(5) . . ?
N1 C1 C2 124.3(5) . . ?
C1 C2 C3 113.8(6) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 115.7(6) . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
N5 C4 N8 111.0(5) . . ?
N5 C4 C3 128.9(5) . . ?
N8 C4 C3 120.0(5) . . ?
N12 C5 N9 110.9(5) . . ?
N12 C5 C7 119.8(7) . . ?
N9 C5 C7 125.2(7) . . ?
N12 C5 C6 123.2(7) . . ?
N9 C5 C6 121.2(7) . . ?
C7 C5 C6 39.2(7) . . ?
C6 C6 C7 44.5(7) 7_565 7_565 ?
C6 C6 C5 132.6(5) 7_565 . ?
C7 C6 C5 102.6(10) 7_565 . ?
C7 C7 C6 44.5(7) 7_565 7_565 ?
C7 C7 C5 134.7(5) 7_565 . ?
C6 C7 C5 107.2(10) 7_565 . ?
Cu2 O5 Cu1 118.88(18) . . ?
Cu2 O5 H5A 111(4) . . ?
Cu1 O5 H5A 101(4) . . ?
Cu2 O6 Cu4 115.51(17) . . ?
Cu2 O6 Cu3 114.08(17) . . ?
Cu4 O6 Cu3 113.87(17) . . ?
Cu2 O6 H6A 101(4) . . ?
Cu4 O6 H6A 107(4) . . ?
Cu3 O6 H6A 104(4) . . ?
Cu1 O7 Cu3 121.83(19) 2_664 . ?
Cu1 O7 H7A 114(4) 2_664 . ?
Cu3 O7 H7A 111(4) . . ?
Cu4 O8 Cu5 126.4(2) . . ?
Cu4 O8 H8A 119(5) . . ?
Cu5 O8 H8A 115(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
O7 Cu1 N1 N2 -139(2) 2_665 . . . ?
O5 Cu1 N1 N2 -17.6(4) . . . . ?
N5 Cu1 N1 N2 144.8(4) . . . . ?
O7 Cu1 N1 C1 51(3) 2_665 . . . ?
O5 Cu1 N1 C1 171.7(6) . . . . ?
N5 Cu1 N1 C1 -26.0(6) . . . . ?
C1 N1 N2 N3 0.2(6) . . . . ?
Cu1 N1 N2 N3 -173.3(3) . . . . ?
C1 N1 N2 Cu2 -177.1(4) . . . . ?
Cu1 N1 N2 Cu2 9.5(5) . . . . ?
O5 Cu2 N2 N3 -171.7(4) . . . . ?
O6 Cu2 N2 N3 -5.7(4) . . . . ?
N7 Cu2 N2 N3 54(2) 2_664 . . . ?
O1 Cu2 N2 N3 83.5(4) . . . . ?
O5 Cu2 N2 N1 5.0(4) . . . . ?
O6 Cu2 N2 N1 171.0(4) . . . . ?
N7 Cu2 N2 N1 -129(2) 2_664 . . . ?
O1 Cu2 N2 N1 -99.8(4) . . . . ?
N1 N2 N3 N4 -0.1(6) . . . . ?
Cu2 N2 N3 N4 177.1(3) . . . . ?
N1 N2 N3 Cu4 172.2(3) . . . . ?
Cu2 N2 N3 Cu4 -10.6(6) . . . . ?
O8 Cu4 N3 N2 -170.4(4) . . . . ?
N10 Cu4 N3 N2 78.6(17) . . . . ?
O6 Cu4 N3 N2 20.2(4) . . . . ?
O3 Cu4 N3 N2 -71.7(4) . . . . ?
O8 Cu4 N3 N4 -0.4(5) . . . . ?
N10 Cu4 N3 N4 -111.4(16) . . . . ?
O6 Cu4 N3 N4 -169.8(5) . . . . ?
O3 Cu4 N3 N4 98.3(5) . . . . ?
N2 N3 N4 C1 0.0(6) . . . . ?
Cu4 N3 N4 C1 -170.4(4) . . . . ?
O7 Cu1 N5 C4 -175.7(8) 2_665 . . . ?
O5 Cu1 N5 C4 89.1(9) . . . . ?
N1 Cu1 N5 C4 0.2(8) . . . . ?
O7 Cu1 N5 N6 23.0(4) 2_665 . . . ?
O5 Cu1 N5 N6 -72.3(7) . . . . ?
N1 Cu1 N5 N6 -161.1(4) . . . . ?
C4 N5 N6 N7 -0.8(7) . . . . ?
Cu1 N5 N6 N7 167.3(4) . . . . ?
C4 N5 N6 Cu3 173.5(4) . . . 2_665 ?
Cu1 N5 N6 Cu3 -18.4(5) . . . 2_665 ?
N5 N6 N7 N8 0.6(7) . . . . ?
Cu3 N6 N7 N8 -173.9(4) 2_665 . . . ?
N5 N6 N7 Cu2 165.3(4) . . . 2_665 ?
Cu3 N6 N7 Cu2 -9.2(6) 2_665 . . 2_665 ?
N6 N7 N8 C4 -0.2(7) . . . . ?
Cu2 N7 N8 C4 -162.5(5) 2_665 . . . ?
O8 Cu5 N9 N10 -76.3(17) 7_565 . . . ?
O8 Cu5 N9 N10 4.5(4) . . . . ?
N9 Cu5 N9 N10 -169.1(3) 7_565 . . . ?
O8 Cu5 N9 C5 108.6(17) 7_565 . . . ?
O8 Cu5 N9 C5 -170.6(8) . . . . ?
N9 Cu5 N9 C5 15.7(9) 7_565 . . . ?
C5 N9 N10 N11 0.8(7) . . . . ?
Cu5 N9 N10 N11 -175.9(4) . . . . ?
C5 N9 N10 Cu4 172.5(5) . . . . ?
Cu5 N9 N10 Cu4 -4.2(6) . . . . ?
O8 Cu4 N10 N11 171.7(5) . . . . ?
O6 Cu4 N10 N11 -18.1(4) . . . . ?
N3 Cu4 N10 N11 -76.6(18) . . . . ?
O3 Cu4 N10 N11 73.4(4) . . . . ?
O8 Cu4 N10 N9 1.2(5) . . . . ?
O6 Cu4 N10 N9 171.4(5) . . . . ?
N3 Cu4 N10 N9 112.9(16) . . . . ?
O3 Cu4 N10 N9 -97.2(5) . . . . ?
N9 N10 N11 N12 -0.8(7) . . . . ?
Cu4 N10 N11 N12 -172.7(4) . . . . ?
N9 N10 N11 Cu3 174.2(4) . . . . ?
Cu4 N10 N11 Cu3 2.2(6) . . . . ?
O7 Cu3 N11 N10 -166.8(4) . . . . ?
N6 Cu3 N11 N10 3(5) 2_664 . . . ?
O6 Cu3 N11 N10 14.9(4) . . . . ?
O2 Cu3 N11 N10 -73.2(4) . . . . ?
O7 Cu3 N11 N12 7.0(6) . . . . ?
N6 Cu3 N11 N12 177(5) 2_664 . . . ?
O6 Cu3 N11 N12 -171.3(6) . . . . ?
O2 Cu3 N11 N12 100.6(6) . . . . ?
N10 N11 N12 C5 0.4(8) . . . . ?
Cu3 N11 N12 C5 -173.8(6) . . . . ?
O4 S1 O1 Cu2 177.0(3) . . . . ?
O3 S1 O1 Cu2 54.9(3) . . . . ?
O2 S1 O1 Cu2 -64.0(3) . . . . ?
O5 Cu2 O1 S1 -163.7(3) . . . . ?
N2 Cu2 O1 S1 -77.2(3) . . . . ?
O6 Cu2 O1 S1 10.0(3) . . . . ?
N7 Cu2 O1 S1 100.4(3) 2_664 . . . ?
O4 S1 O2 Cu3 170.4(3) . . . . ?
O1 S1 O2 Cu3 50.2(4) . . . . ?
O3 S1 O2 Cu3 -69.5(4) . . . . ?
O7 Cu3 O2 S1 -162.2(3) . . . . ?
N6 Cu3 O2 S1 -76.1(3) 2_664 . . . ?
N11 Cu3 O2 S1 101.5(3) . . . . ?
O6 Cu3 O2 S1 13.0(3) . . . . ?
O4 S1 O3 Cu4 169.5(3) . . . . ?
O1 S1 O3 Cu4 -68.4(3) . . . . ?
O2 S1 O3 Cu4 50.4(3) . . . . ?
O8 Cu4 O3 S1 -160.8(3) . . . . ?
N10 Cu4 O3 S1 -75.2(3) . . . . ?
O6 Cu4 O3 S1 12.2(3) . . . . ?
N3 Cu4 O3 S1 101.7(3) . . . . ?
N3 N4 C1 N1 0.1(6) . . . . ?
N3 N4 C1 C2 178.9(6) . . . . ?
N2 N1 C1 N4 -0.1(6) . . . . ?
Cu1 N1 C1 N4 171.2(4) . . . . ?
N2 N1 C1 C2 -179.0(6) . . . . ?
Cu1 N1 C1 C2 -7.7(10) . . . . ?
N4 C1 C2 C3 -102.7(7) . . . . ?
N1 C1 C2 C3 76.0(8) . . . . ?
C1 C2 C3 C4 -76.0(8) . . . . ?
N6 N5 C4 N8 0.7(8) . . . . ?
Cu1 N5 C4 N8 -161.4(5) . . . . ?
N6 N5 C4 C3 179.1(7) . . . . ?
Cu1 N5 C4 C3 17.0(13) . . . . ?
N7 N8 C4 N5 -0.3(8) . . . . ?
N7 N8 C4 C3 -178.9(7) . . . . ?
C2 C3 C4 N5 19.1(12) . . . . ?
C2 C3 C4 N8 -162.5(7) . . . . ?
N11 N12 C5 N9 0.1(10) . . . . ?
N11 N12 C5 C7 -158.1(10) . . . . ?
N11 N12 C5 C6 155.8(10) . . . . ?
N10 N9 C5 N12 -0.5(9) . . . . ?
Cu5 N9 C5 N12 174.9(5) . . . . ?
N10 N9 C5 C7 156.2(11) . . . . ?
Cu5 N9 C5 C7 -28.4(16) . . . . ?
N10 N9 C5 C6 -156.8(9) . . . . ?
Cu5 N9 C5 C6 18.7(14) . . . . ?
N12 C5 C6 C6 165.2(6) . . . 7_565 ?
N9 C5 C6 C6 -41.5(13) . . . 7_565 ?
C7 C5 C6 C6 67.4(10) . . . 7_565 ?
N12 C5 C6 C7 127.1(10) . . . 7_565 ?
N9 C5 C6 C7 -79.6(12) . . . 7_565 ?
C7 C5 C6 C7 29.3(8) . . . 7_565 ?
N12 C5 C7 C7 179.8(5) . . . 7_565 ?
N9 C5 C7 C7 25.0(16) . . . 7_565 ?
C6 C5 C7 C7 -73.0(11) . . . 7_565 ?
N12 C5 C7 C6 -138.3(10) . . . 7_565 ?
N9 C5 C7 C6 66.9(15) . . . 7_565 ?
C6 C5 C7 C6 -31.0(9) . . . 7_565 ?
N2 Cu2 O5 Cu1 -18.1(2) . . . . ?
O6 Cu2 O5 Cu1 -84.8(6) . . . . ?
N7 Cu2 O5 Cu1 158.3(2) 2_664 . . . ?
O1 Cu2 O5 Cu1 70.5(2) . . . . ?
O7 Cu1 O5 Cu2 -161.7(2) 2_665 . . . ?
N1 Cu1 O5 Cu2 21.9(2) . . . . ?
N5 Cu1 O5 Cu2 -67.4(6) . . . . ?
O5 Cu2 O6 Cu4 86.5(6) . . . . ?
N2 Cu2 O6 Cu4 19.8(2) . . . . ?
N7 Cu2 O6 Cu4 -155.9(2) 2_664 . . . ?
O1 Cu2 O6 Cu4 -69.74(19) . . . . ?
O5 Cu2 O6 Cu3 -138.8(5) . . . . ?
N2 Cu2 O6 Cu3 154.6(2) . . . . ?
N7 Cu2 O6 Cu3 -21.2(2) 2_664 . . . ?
O1 Cu2 O6 Cu3 65.03(19) . . . . ?
O8 Cu4 O6 Cu2 -150.0(7) . . . . ?
N10 Cu4 O6 Cu2 161.2(2) . . . . ?
N3 Cu4 O6 Cu2 -24.1(2) . . . . ?
O3 Cu4 O6 Cu2 62.3(2) . . . . ?
O8 Cu4 O6 Cu3 75.1(8) . . . . ?
N10 Cu4 O6 Cu3 26.4(2) . . . . ?
N3 Cu4 O6 Cu3 -158.9(2) . . . . ?
O3 Cu4 O6 Cu3 -72.61(19) . . . . ?
O7 Cu3 O6 Cu2 37.1(18) . . . . ?
N6 Cu3 O6 Cu2 17.9(2) 2_664 . . . ?
N11 Cu3 O6 Cu2 -161.6(2) . . . . ?
O2 Cu3 O6 Cu2 -74.15(19) . . . . ?
O7 Cu3 O6 Cu4 172.6(16) . . . . ?
N6 Cu3 O6 Cu4 153.4(2) 2_664 . . . ?
N11 Cu3 O6 Cu4 -26.1(2) . . . . ?
O2 Cu3 O6 Cu4 61.37(19) . . . . ?
N6 Cu3 O7 Cu1 17.4(2) 2_664 . . 2_664 ?
N11 Cu3 O7 Cu1 -163.0(2) . . . 2_664 ?
O6 Cu3 O7 Cu1 -1.9(19) . . . 2_664 ?
O2 Cu3 O7 Cu1 109.1(2) . . . 2_664 ?
N10 Cu4 O8 Cu5 2.8(3) . . . . ?
O6 Cu4 O8 Cu5 -46.3(10) . . . . ?
N3 Cu4 O8 Cu5 -171.4(3) . . . . ?
O3 Cu4 O8 Cu5 101.0(3) . . . . ?
O8 Cu5 O8 Cu4 169.44(15) 7_565 . . . ?
N9 Cu5 O8 Cu4 88.9(16) 7_565 . . . ?
N9 Cu5 O8 Cu4 -4.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.121
