# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1404465'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H48 Cu N6 O15'
_chemical_formula_weight         796.28

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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   45.646(7)
_cell_length_b                   45.646(7)
_cell_length_c                   10.915(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19695(6)
_cell_formula_units_Z            18
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    12276
_cell_measurement_theta_min      3.866
_cell_measurement_theta_max      69.758

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7542
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8360
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22302
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7632
_reflns_number_gt                6617
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.1451P)²+11.2650P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7632
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.2016
_refine_ls_wR_factor_gt          0.1971
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 -0.005 -0.095 13337 3923 ' '
_platon_squeeze_details          
;
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.154622(7) 0.309266(8) 0.41905(3) 0.03857(17) Uani 1 1 d . . .
O1 O 0.11423(5) 0.28898(5) 0.3160(2) 0.0550(6) Uani 1 1 d . . .
C1 C 0.11196(7) 0.30266(8) 0.2190(3) 0.0512(7) Uani 1 1 d . . .
C2 C 0.07860(7) 0.28483(8) 0.1531(3) 0.0505(7) Uani 1 1 d . . .
C8 C -0.01661(6) 0.23549(7) -0.0316(3) 0.0443(6) Uani 1 1 d . . .
C6 C 0.04364(6) 0.28160(7) -0.0133(3) 0.0441(6) Uani 1 1 d . . .
C5 C 0.01668(6) 0.25182(7) 0.0315(3) 0.0435(6) Uani 1 1 d . . .
C7 C 0.07458(7) 0.29801(7) 0.0455(3) 0.0447(6) Uani 1 1 d . . .
H7A H 0.0924 0.3177 0.0127 0.054 Uiso 1 1 calc R . .
C3 C 0.05271(9) 0.25486(10) 0.1994(4) 0.0733(12) Uani 1 1 d . . .
H3A H 0.0559 0.2452 0.2695 0.088 Uiso 1 1 calc R . .
C4 C 0.02178(8) 0.23945(8) 0.1389(3) 0.0637(9) Uani 1 1 d . . .
O5 O 0.06725(12) 0.30686(14) -0.1907(4) 0.0660(13) Uani 0.50 1 d P . .
O6 O 0.01519(11) 0.29171(12) -0.1648(4) 0.0607(12) Uani 0.50 1 d P . .
N1 N 0.04221(12) 0.29511(14) -0.1270(5) 0.0518(12) Uani 0.50 1 d P . .
O2 O 0.13487(5) 0.32952(6) 0.1708(2) 0.0547(5) Uani 1 1 d . . .
C10 C -0.07459(7) 0.22344(7) -0.0449(3) 0.0460(6) Uani 1 1 d . . .
H10A H -0.0924 0.2251 -0.0116 0.055 Uiso 1 1 calc R . .
C11 C -0.07843(7) 0.20638(8) -0.1543(3) 0.0510(7) Uani 1 1 d . . .
C9 C -0.04365(6) 0.23782(7) 0.0130(3) 0.0438(6) Uani 1 1 d . . .
C12 C -0.05261(9) 0.20242(12) -0.1991(4) 0.0745(12) Uani 1 1 d . . .
H12A H -0.0558 0.1895 -0.2690 0.089 Uiso 1 1 calc R . .
C13 C -0.02178(8) 0.21780(11) -0.1395(3) 0.0637(10) Uani 1 1 d . . .
OW1 O 0.13448(9) 0.26914(8) 0.5472(3) 0.0912(10) Uani 1 1 d . . .
C14 C -0.11191(7) 0.19075(7) -0.2192(3) 0.0503(7) Uani 1 1 d . . .
O4 O -0.11419(5) 0.17484(6) -0.3166(2) 0.0549(6) Uani 1 1 d . . .
O3 O -0.13482(5) 0.19479(6) -0.1710(2) 0.0546(5) Uani 1 1 d . . .
N2' N 0.00118(12) 0.20772(16) -0.1813(5) 0.0616(15) Uani 0.50 1 d P . .
O7' O 0.02770(12) 0.21595(17) -0.1273(7) 0.091(2) Uani 0.50 1 d P . .
O8' O -0.0035(2) 0.1947(4) -0.2825(9) 0.176(6) Uani 0.50 1 d P . .
N2 N -0.04208(12) 0.25301(14) 0.1269(4) 0.0480(11) Uani 0.50 1 d P . .
O8 O -0.06741(12) 0.23937(15) 0.1916(4) 0.0644(13) Uani 0.50 1 d P . .
N1' N -0.00112(12) 0.20665(14) 0.1829(5) 0.0559(14) Uani 0.50 1 d P . .
O7 O -0.01516(10) 0.27658(12) 0.1649(4) 0.0592(12) Uani 0.50 1 d P . .
O6' O -0.02759(12) 0.18817(13) 0.1264(6) 0.089(2) Uani 0.50 1 d P . .
O5' O 0.00345(19) 0.1977(3) 0.2810(8) 0.164(5) Uani 0.50 1 d 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
Cu1 O3 1.9436(18) 8 ?
Cu1 O2 1.9448(18) 16 ?
Cu1 O4 1.9515(18) 11 ?
Cu1 O1 1.9533(18) . ?
Cu1 OW1 2.115(3) . ?
Cu1 Cu1 2.6686(7) 16 ?
O1 C1 1.259(4) . ?
C1 O2 1.261(4) . ?
C1 C2 1.503(3) . ?
C2 C7 1.373(4) . ?
C2 C3 1.381(5) . ?
C8 C9 1.379(4) . ?
C8 C13 1.380(4) . ?
C8 C5 1.485(3) . ?
C6 C7 1.382(4) . ?
C6 C5 1.389(4) . ?
C6 N1 1.402(6) . ?
C5 C4 1.371(4) . ?
C3 C4 1.389(4) . ?
C4 N1' 1.414(6) . ?
O5 N1 1.210(7) . ?
O6 N1 1.234(7) . ?
O2 Cu1 1.9448(18) 16 ?
C10 C9 1.378(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.369(5) . ?
C11 C14 1.502(3) . ?
C9 N2 1.408(6) . ?
C12 C13 1.381(4) . ?
C13 N2' 1.414(6) . ?
C14 O4 1.262(4) . ?
C14 O3 1.263(4) . ?
O4 Cu1 1.9515(18) 12 ?
O3 Cu1 1.9439(18) 6_454 ?
N2' O8' 1.222(9) . ?
N2' O7' 1.224(7) . ?
N2 O8 1.226(7) . ?
N2 O7 1.232(6) . ?
N1' O5' 1.200(9) . ?
N1' O6' 1.238(7) . ?

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
O3 Cu1 O2 89.33(11) 8 16 ?
O3 Cu1 O4 167.87(9) 8 11 ?
O2 Cu1 O4 88.93(11) 16 11 ?
O3 Cu1 O1 88.99(11) 8 . ?
O2 Cu1 O1 167.77(9) 16 . ?
O4 Cu1 O1 90.19(11) 11 . ?
O3 Cu1 OW1 97.95(12) 8 . ?
O2 Cu1 OW1 98.09(12) 16 . ?
O4 Cu1 OW1 94.17(12) 11 . ?
O1 Cu1 OW1 94.13(12) . . ?
O3 Cu1 Cu1 84.19(7) 8 16 ?
O2 Cu1 Cu1 84.15(7) 16 16 ?
O4 Cu1 Cu1 83.69(7) 11 16 ?
O1 Cu1 Cu1 83.63(7) . 16 ?
OW1 Cu1 Cu1 176.89(11) . 16 ?
C1 O1 Cu1 122.78(19) . . ?
O1 C1 O2 126.8(2) . . ?
O1 C1 C2 116.5(3) . . ?
O2 C1 C2 116.7(3) . . ?
C7 C2 C3 120.8(2) . . ?
C7 C2 C1 119.5(3) . . ?
C3 C2 C1 119.7(3) . . ?
C9 C8 C13 116.6(2) . . ?
C9 C8 C5 121.9(2) . . ?
C13 C8 C5 121.5(3) . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 N1 115.6(3) . . ?
C5 C6 N1 121.9(3) . . ?
C4 C5 C6 117.0(2) . . ?
C4 C5 C8 122.1(3) . . ?
C6 C5 C8 120.8(2) . . ?
C2 C7 C6 119.0(3) . . ?
C2 C3 C4 118.5(3) . . ?
C5 C4 C3 122.5(3) . . ?
C5 C4 N1' 122.6(3) . . ?
C3 C4 N1' 113.6(3) . . ?
O5 N1 O6 121.8(5) . . ?
O5 N1 C6 117.5(5) . . ?
O6 N1 C6 120.3(5) . . ?
C1 O2 Cu1 122.53(18) . 16 ?
C9 C10 C11 118.3(3) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 C14 120.5(3) . . ?
C10 C11 C14 119.0(3) . . ?
C8 C9 C10 123.0(3) . . ?
C8 C9 N2 121.5(3) . . ?
C10 C9 N2 115.3(3) . . ?
C11 C12 C13 119.3(3) . . ?
C8 C13 C12 122.2(3) . . ?
C8 C13 N2' 121.8(3) . . ?
C12 C13 N2' 114.5(3) . . ?
O4 C14 O3 126.7(2) . . ?
O4 C14 C11 116.2(3) . . ?
O3 C14 C11 117.0(3) . . ?
C14 O4 Cu1 122.75(19) . 12 ?
C14 O3 Cu1 122.53(18) . 6_454 ?
O8' N2' O7' 119.3(6) . . ?
O8' N2' C13 118.2(6) . . ?
O7' N2' C13 121.7(4) . . ?
O8 N2 O7 121.7(5) . . ?
O8 N2 C9 117.1(5) . . ?
O7 N2 C9 120.7(4) . . ?
O5' N1' O6' 119.3(6) . . ?
O5' N1' C4 120.0(5) . . ?
O6' N1' C4 120.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1404466'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H144 Cu9 N20 O79'
_chemical_formula_weight         3630.35

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnna

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

_cell_length_a                   32.4700(10)
_cell_length_b                   22.1150(10)
_cell_length_c                   20.2730(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14557.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4490
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      29.1

_exptl_crystal_description       sheet
_exptl_crystal_colour            pale-green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7444
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            191854
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         27.66
_reflns_number_total             16962
_reflns_number_gt                10470
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0816P)²+0.9624P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16962
_refine_ls_number_parameters     790
_refine_ls_number_restraints     1537
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1718
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.241
_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
Cu1 Cu 0.962418(17) 0.85432(3) 0.72297(3) 0.02262(15) Uani 1 1 d U . .
Cu2 Cu 0.961123(17) 0.92377(3) 0.58648(3) 0.02278(15) Uani 1 1 d U . .
Cu4 Cu 1.016240(16) 0.81573(3) 0.61089(3) 0.02135(14) Uani 1 1 d U . .
Cu5 Cu 1.02288(2) 0.7500 0.7500 0.02064(19) Uani 1 2 d SU . .
Cu3 Cu 0.966810(16) 0.98549(3) 0.44975(3) 0.02300(15) Uani 1 1 d U . .
C26 C 0.76425(18) 0.8827(3) 0.4603(3) 0.0563(16) Uani 1 1 d U . .
C27 C 0.78910(18) 0.9087(3) 0.4092(3) 0.0548(16) Uani 1 1 d U . .
C25 C 0.7812(2) 0.8748(4) 0.5208(4) 0.0696(19) Uani 1 1 d U B .
C28 C 0.82932(17) 0.9240(3) 0.4210(3) 0.0444(14) Uani 1 1 d U . .
H28 H 0.8452 0.9401 0.3872 0.053 Uiso 1 1 calc R . .
C23 C 0.84654(15) 0.9158(3) 0.4830(3) 0.0364(12) Uani 1 1 d U . .
C22 C 0.88991(14) 0.9342(2) 0.4967(2) 0.0282(11) Uani 1 1 d U . .
C24 C 0.82258(18) 0.8905(3) 0.5321(3) 0.0584(18) Uani 1 1 d U . .
H24 H 0.8341 0.8836 0.5734 0.070 Uiso 1 1 calc R . .
C30 C 0.7010(2) 0.8195(4) 0.4318(4) 0.075(2) Uani 1 1 d U A .
C29 C 0.71891(17) 0.8726(3) 0.4476(3) 0.0524(16) Uani 1 1 d U . .
C34 C 0.6936(2) 0.9222(3) 0.4542(4) 0.067(2) Uani 1 1 d U . .
H34 H 0.7051 0.9591 0.4661 0.081 Uiso 1 1 calc R . .
C33 C 0.65141(19) 0.9189(3) 0.4435(4) 0.0622(18) Uani 1 1 d U . .
H33 H 0.6352 0.9534 0.4468 0.075 Uiso 1 1 calc R . .
C32 C 0.63351(16) 0.8635(3) 0.4278(3) 0.0395(13) Uani 1 1 d U . .
C31 C 0.65840(19) 0.8138(3) 0.4224(4) 0.0641(19) Uani 1 1 d U . .
H31 H 0.6471 0.7763 0.4125 0.077 Uiso 1 1 calc R . .
C35 C 0.58807(16) 0.8589(3) 0.4170(3) 0.0360(12) Uani 1 1 d U . .
C15 C 0.87957(16) 0.8728(3) 0.7610(3) 0.0400(13) Uani 1 1 d U . .
C16 C 0.84091(17) 0.9128(3) 0.7547(3) 0.0457(14) Uani 1 1 d U . .
C17 C 0.8089(2) 0.9040(4) 0.7984(4) 0.080(2) Uani 1 1 d U . .
H17 H 0.8105 0.8751 0.8316 0.096 Uiso 1 1 calc R . .
C18 C 0.7737(2) 0.9404(4) 0.7908(4) 0.084(2) Uani 1 1 d U . .
H18 H 0.7521 0.9359 0.8205 0.101 Uiso 1 1 calc R . .
C19 C 0.77013(19) 0.9811(4) 0.7428(4) 0.0643(18) Uani 1 1 d U . .
C20 C 0.80203(19) 0.9884(4) 0.7015(4) 0.0646(18) Uani 1 1 d U . .
C21 C 0.83835(18) 0.9550(3) 0.7069(3) 0.0508(15) Uani 1 1 d U . .
H21 H 0.8602 0.9617 0.6782 0.061 Uiso 1 1 calc R . .
C36 C 0.99073(14) 0.8327(2) 0.4803(2) 0.0255(10) Uani 1 1 d U . .
C37 C 0.98434(16) 0.8090(2) 0.4110(2) 0.0308(11) Uani 1 1 d U . .
C38 C 0.95068(18) 0.8288(3) 0.3732(2) 0.0392(13) Uani 1 1 d U . .
H38 H 0.9328 0.8580 0.3896 0.047 Uiso 1 1 calc R . .
C39 C 0.94470(18) 0.8041(3) 0.3114(3) 0.0405(13) Uani 1 1 d U . .
C40 C 0.97190(19) 0.7627(3) 0.2837(2) 0.0423(14) Uani 1 1 d U . .
C41 C 1.00518(19) 0.7450(3) 0.3226(3) 0.0469(15) Uani 1 1 d U . .
H41 H 1.0243 0.7177 0.3057 0.056 Uiso 1 1 calc R . .
C42 C 1.01035(19) 0.7671(3) 0.3855(3) 0.0444(14) Uani 1 1 d U . .
H42 H 1.0321 0.7531 0.4111 0.053 Uiso 1 1 calc R . .
C1 C 0.99560(15) 0.8341(2) 0.8545(2) 0.0254(10) Uani 1 1 d U . .
C2 C 1.00104(17) 0.8572(2) 0.9236(2) 0.0341(12) Uani 1 1 d U . .
C7 C 0.9726(2) 0.8966(3) 0.9492(3) 0.0507(16) Uani 1 1 d U . .
H7 H 0.9500 0.9081 0.9240 0.061 Uiso 1 1 calc R . .
C6 C 0.9775(2) 0.9196(3) 1.0128(3) 0.0539(17) Uani 1 1 d U . .
H6 H 0.9582 0.9469 1.0291 0.065 Uiso 1 1 calc R . .
C5 C 1.01027(19) 0.9028(3) 1.0522(3) 0.0420(13) Uani 1 1 d U . .
C4 C 1.03843(18) 0.8630(3) 1.0236(3) 0.0405(13) Uani 1 1 d U . .
C3 C 1.03446(17) 0.8404(2) 0.9610(2) 0.0342(12) Uani 1 1 d U . .
H3 H 1.0541 0.8140 0.9441 0.041 Uiso 1 1 calc R . .
C8 C 1.01047(19) 0.9275(3) 1.1205(3) 0.0422(13) Uani 1 1 d U . .
C13 C 0.9755(2) 0.9140(3) 1.1604(3) 0.0531(16) Uani 1 1 d U . .
H13 H 0.9554 0.8882 1.1439 0.064 Uiso 1 1 calc R . .
C12 C 0.97052(19) 0.9379(3) 1.2223(3) 0.0462(15) Uani 1 1 d U . .
H12 H 0.9472 0.9280 1.2466 0.055 Uiso 1 1 calc R . .
C11 C 0.99878(17) 0.9756(2) 1.2487(2) 0.0341(12) Uani 1 1 d U . .
C14 C 0.99362(15) 1.0019(2) 1.3162(2) 0.0257(10) Uani 1 1 d U . .
C10 C 1.03383(17) 0.9894(2) 1.2116(2) 0.0354(12) Uani 1 1 d U . .
H10 H 1.0539 1.0148 1.2290 0.042 Uiso 1 1 calc R . .
C9 C 1.03880(18) 0.9660(3) 1.1504(3) 0.0414(13) Uani 1 1 d U . .
O11 O 0.90923(9) 0.95898(15) 0.45085(16) 0.0284(7) Uani 1 1 d U . .
O10 O 0.90268(10) 0.92258(16) 0.55421(17) 0.0346(8) Uani 1 1 d U . .
O24 O 0.7881(4) 0.9543(6) 0.3045(7) 0.122(4) Uani 0.50 1 d PDU . .
O25 O 0.7508(4) 0.8769(5) 0.3183(6) 0.099(3) Uani 0.50 1 d PDU . .
O26 O 0.7616(3) 0.7695(5) 0.4041(6) 0.083(3) Uani 0.50 1 d PDU A 1
O27 O 0.7064(4) 0.7108(6) 0.4385(7) 0.106(4) Uani 0.50 1 d PDU A 1
O13 O 0.57512(10) 0.80829(16) 0.39861(17) 0.0355(8) Uani 1 1 d U . .
O12 O 0.56579(12) 0.90373(19) 0.42651(19) 0.0478(10) Uani 1 1 d U . .
O8 O 0.90943(10) 0.89116(16) 0.72638(16) 0.0340(8) Uani 1 1 d U . .
O9 O 0.87923(13) 0.8304(2) 0.7992(2) 0.0610(12) Uani 1 1 d U . .
O22 O 0.8272(2) 1.0382(3) 0.6079(4) 0.121(2) Uani 1 1 d U . .
O23 O 0.7825(3) 1.0851(4) 0.6592(4) 0.154(2) Uani 1 1 d U . .
O15 O 1.00751(10) 0.79652(15) 0.51966(16) 0.0314(8) Uani 1 1 d U . .
O14 O 0.97946(10) 0.88505(15) 0.49344(15) 0.0277(7) Uani 1 1 d U . .
O29 O 0.90496(15) 0.8154(2) 0.2174(2) 0.0718(12) Uani 1 1 d U . .
O28 O 0.88188(18) 0.8506(3) 0.3061(3) 0.0935(15) Uani 1 1 d U . .
O2 O 1.01429(10) 0.78665(15) 0.83951(15) 0.0297(8) Uani 1 1 d U . .
O1 O 0.97273(10) 0.86470(16) 0.81685(16) 0.0330(8) Uani 1 1 d U . .
O18 O 1.10450(18) 0.8228(3) 1.0281(3) 0.0908(17) Uani 1 1 d U . .
O19 O 1.07618(14) 0.8472(2) 1.1202(2) 0.0614(12) Uani 1 1 d U . .
O20 O 1.07968(15) 0.9775(2) 1.0545(2) 0.0686(13) Uani 1 1 d U . .
O21 O 1.10574(19) 1.0008(3) 1.1461(3) 0.0936(15) Uani 1 1 d U . .
O4 O 1.01482(10) 1.04752(15) 1.32947(15) 0.0284(7) Uani 1 1 d U . .
O3 O 0.96902(10) 0.97506(15) 1.35439(16) 0.0290(8) Uani 1 1 d U . .
O6 O 0.97331(9) 0.99926(14) 0.54415(14) 0.0204(7) Uani 1 1 d U . .
H6A H 0.9566 1.0329 0.5607 0.025 Uiso 1 1 calc R . .
O5 O 0.95951(9) 0.84411(14) 0.62631(14) 0.0206(6) Uani 1 1 d U . .
H5A H 0.9377 0.8173 0.6103 0.025 Uiso 1 1 calc R . .
O7 O 1.01859(9) 0.82652(14) 0.70669(14) 0.0202(7) Uani 1 1 d U . .
H7A H 1.0396 0.8556 0.7208 0.024 Uiso 1 1 calc R . .
O17 O 0.93754(14) 0.7500 0.7500 0.0341(11) Uani 1 2 d SU . .
H17A H 0.9215 0.7430 0.7177 0.041 Uiso 0.50 1 d PR . .
H17B H 0.9215 0.7570 0.7823 0.041 Uiso 0.50 1 d PR . .
O16 O 1.0913(2) 0.7500 0.7500 0.096(2) Uani 1 2 d SU . .
H16A H 1.1000 0.7353 0.7139 0.144 Uiso 0.50 1 d PR . .
H16B H 1.1000 0.7860 0.7541 0.144 Uiso 0.50 1 d PR . .
O24A O 0.7713(7) 0.8561(11) 0.6417(11) 0.098(5) Uani 0.25 1 d PDU B 1
O25A O 0.7347(6) 0.7987(10) 0.5656(11) 0.077(5) Uani 0.25 1 d PDU B 1
O26A O 0.7597(3) 0.7571(5) 0.4476(6) 0.082(3) Uani 0.50 1 d PDU A 2
O27A O 0.7103(4) 0.7173(6) 0.3853(7) 0.116(4) Uani 0.50 1 d PDU A 2
O24B O 0.7874(9) 0.8012(13) 0.6322(13) 0.127(6) Uani 0.25 1 d PDU B 2
O25B O 0.7264(6) 0.8259(12) 0.5766(14) 0.098(6) Uani 0.25 1 d PDU B 2
N4 N 0.7752(4) 0.9140(7) 0.3396(6) 0.085(4) Uani 0.50 1 d PDU . .
N5 N 0.7656(5) 0.8336(8) 0.5824(8) 0.113(4) Uani 0.50 1 d PDU . .
N6 N 0.7247(2) 0.7609(4) 0.4257(5) 0.115(3) Uani 1 1 d DU . .
N3 N 0.8002(3) 1.0316(5) 0.6467(5) 0.141(2) Uani 1 1 d U . .
N7 N 0.9086(2) 0.8236(3) 0.2757(3) 0.0703(13) Uani 1 1 d U . .
N1 N 1.07609(17) 0.8423(2) 1.0598(2) 0.0545(14) Uani 1 1 d U . .
N2 N 1.07741(19) 0.9823(3) 1.1155(3) 0.0707(15) Uani 1 1 d 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 1.905(3) . ?
Cu1 O1 1.946(3) . ?
Cu1 O7 1.953(3) . ?
Cu1 O5 1.975(3) . ?
Cu1 O17 2.5049(16) . ?
Cu1 Cu4 2.9908(7) . ?
Cu2 O6 1.918(3) . ?
Cu2 O5 1.939(3) . ?
Cu2 O4 1.979(3) 5_777 ?
Cu2 O10 2.007(3) . ?
Cu2 O14 2.155(3) . ?
Cu2 Cu4 3.0259(8) . ?
Cu4 O15 1.919(3) . ?
Cu4 O13 1.928(3) 6_656 ?
Cu4 O7 1.958(3) . ?
Cu4 O5 1.971(3) . ?
Cu5 O7 1.912(3) . ?
Cu5 O7 1.912(3) 4_566 ?
Cu5 O2 2.007(3) 4_566 ?
Cu5 O2 2.007(3) . ?
Cu5 O16 2.221(8) . ?
Cu3 O3 1.948(3) 1_554 ?
Cu3 O6 1.949(3) . ?
Cu3 O11 1.959(3) . ?
Cu3 O6 1.977(3) 5_776 ?
Cu3 O14 2.426(3) . ?
Cu3 Cu3 3.0345(10) 5_776 ?
C26 C25 1.355(9) . ?
C26 C27 1.433(9) . ?
C26 C29 1.511(8) . ?
C27 C28 1.371(8) . ?
C27 N4 1.486(13) . ?
C25 C24 1.407(8) . ?
C25 N5 1.627(16) . ?
C28 C23 1.387(7) . ?
C28 H28 0.9300 . ?
C23 C24 1.381(8) . ?
C23 C22 1.492(7) . ?
C22 O11 1.249(6) . ?
C22 O10 1.263(6) . ?
C24 H24 0.9300 . ?
C30 C29 1.350(9) . ?
C30 C31 1.401(9) . ?
C30 N6 1.512(10) . ?
C29 C34 1.378(9) . ?
C34 C33 1.388(8) . ?
C34 H34 0.9300 . ?
C33 C32 1.393(8) . ?
C33 H33 0.9300 . ?
C32 C31 1.369(8) . ?
C32 C35 1.495(7) . ?
C31 H31 0.9300 . ?
C35 O12 1.242(6) . ?
C35 O13 1.253(6) . ?
C15 O9 1.217(7) . ?
C15 O8 1.264(6) . ?
C15 C16 1.541(7) . ?
C16 C21 1.349(8) . ?
C16 C17 1.380(9) . ?
C17 C18 1.405(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.330(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.342(9) . ?
C19 C19 1.552(12) 2_675 ?
C20 C21 1.396(8) . ?
C20 N3 1.465(11) . ?
C21 H21 0.9300 . ?
C36 O14 1.243(6) . ?
C36 O15 1.255(5) . ?
C36 C37 1.514(6) . ?
C37 C42 1.355(7) . ?
C37 C38 1.404(7) . ?
C38 C39 1.382(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(8) . ?
C39 N7 1.444(8) . ?
C40 C41 1.394(8) . ?
C40 C40 1.477(10) 4_565 ?
C41 C42 1.376(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C1 O2 1.250(5) . ?
C1 O1 1.263(5) . ?
C1 C2 1.501(6) . ?
C2 C7 1.372(7) . ?
C2 C3 1.375(7) . ?
C7 C6 1.396(7) . ?
C7 H7 0.9300 . ?
C6 C5 1.380(8) . ?
C6 H6 0.9300 . ?
C5 C4 1.396(8) . ?
C5 C8 1.487(7) . ?
C4 C3 1.369(7) . ?
C4 N1 1.497(7) . ?
C3 H3 0.9300 . ?
C8 C9 1.392(8) . ?
C8 C13 1.427(8) . ?
C13 C12 1.372(7) . ?
C13 H13 0.9300 . ?
C12 C11 1.350(7) . ?
C12 H12 0.9300 . ?
C11 C10 1.399(7) . ?
C11 C14 1.496(6) . ?
C14 O4 1.250(5) . ?
C14 O3 1.262(5) . ?
C10 C9 1.354(7) . ?
C10 H10 0.9300 . ?
C9 N2 1.484(8) . ?
O24 N4 1.216(13) . ?
O25 N4 1.219(12) . ?
O26 N6 1.292(11) . ?
O27 N6 1.282(12) . ?
O13 Cu4 1.928(3) 6_556 ?
O22 N3 1.186(10) . ?
O23 N3 1.340(11) . ?
O29 N7 1.201(6) . ?
O28 N7 1.220(7) . ?
O18 N1 1.203(7) . ?
O19 N1 1.229(6) . ?
O20 N2 1.244(7) . ?
O21 N2 1.182(7) . ?
O4 Cu2 1.979(3) 5_777 ?
O3 Cu3 1.948(3) 1_556 ?
O6 Cu3 1.977(3) 5_776 ?
O6 H6A 0.9800 . ?
O5 H5A 0.9800 . ?
O7 H7A 0.9800 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8500 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8501 . ?
O24A N5 1.316(16) . ?
O25A N5 1.310(16) . ?
O26A N6 1.225(10) . ?
O27A N6 1.348(12) . ?
O24B N5 1.428(17) . ?
O25B N5 1.290(17) . ?

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 O1 93.98(14) . . ?
O8 Cu1 O7 169.84(14) . . ?
O1 Cu1 O7 92.39(13) . . ?
O8 Cu1 O5 92.39(13) . . ?
O1 Cu1 O5 172.83(13) . . ?
O7 Cu1 O5 80.85(12) . . ?
O8 Cu1 O17 95.44(15) . . ?
O1 Cu1 O17 87.14(11) . . ?
O7 Cu1 O17 92.77(13) . . ?
O5 Cu1 O17 95.53(9) . . ?
O8 Cu1 Cu4 132.64(10) . . ?
O1 Cu1 Cu4 132.54(10) . . ?
O7 Cu1 Cu4 40.19(8) . . ?
O5 Cu1 Cu4 40.66(8) . . ?
O17 Cu1 Cu4 95.27(6) . . ?
O6 Cu2 O5 169.33(13) . . ?
O6 Cu2 O4 91.40(13) . 5_777 ?
O5 Cu2 O4 86.77(13) . 5_777 ?
O6 Cu2 O10 93.47(13) . . ?
O5 Cu2 O10 95.65(13) . . ?
O4 Cu2 O10 131.15(14) 5_777 . ?
O6 Cu2 O14 84.10(13) . . ?
O5 Cu2 O14 90.63(12) . . ?
O4 Cu2 O14 140.52(14) 5_777 . ?
O10 Cu2 O14 88.32(13) . . ?
O6 Cu2 Cu4 129.66(9) . . ?
O5 Cu2 Cu4 39.67(8) . . ?
O4 Cu2 Cu4 83.05(10) 5_777 . ?
O10 Cu2 Cu4 127.02(10) . . ?
O14 Cu2 Cu4 70.50(9) . . ?
O15 Cu4 O13 91.79(14) . 6_656 ?
O15 Cu4 O7 171.39(14) . . ?
O13 Cu4 O7 94.06(13) 6_656 . ?
O15 Cu4 O5 94.89(13) . . ?
O13 Cu4 O5 165.82(14) 6_656 . ?
O7 Cu4 O5 80.81(12) . . ?
O15 Cu4 Cu1 135.16(10) . . ?
O13 Cu4 Cu1 132.81(11) 6_656 . ?
O7 Cu4 Cu1 40.05(8) . . ?
O5 Cu4 Cu1 40.76(8) . . ?
O15 Cu4 Cu2 85.97(10) . . ?
O13 Cu4 Cu2 129.60(11) 6_656 . ?
O7 Cu4 Cu2 95.11(9) . . ?
O5 Cu4 Cu2 38.90(9) . . ?
Cu1 Cu4 Cu2 63.475(18) . . ?
O7 Cu5 O7 171.65(18) . 4_566 ?
O7 Cu5 O2 86.11(13) . 4_566 ?
O7 Cu5 O2 92.73(13) 4_566 4_566 ?
O7 Cu5 O2 92.73(13) . . ?
O7 Cu5 O2 86.11(13) 4_566 . ?
O2 Cu5 O2 164.04(19) 4_566 . ?
O7 Cu5 O16 94.18(9) . . ?
O7 Cu5 O16 94.18(9) 4_566 . ?
O2 Cu5 O16 97.98(10) 4_566 . ?
O2 Cu5 O16 97.98(10) . . ?
O3 Cu3 O6 171.38(13) 1_554 . ?
O3 Cu3 O11 90.63(13) 1_554 . ?
O6 Cu3 O11 97.99(13) . . ?
O3 Cu3 O6 92.64(13) 1_554 5_776 ?
O6 Cu3 O6 78.78(13) . 5_776 ?
O11 Cu3 O6 171.32(13) . 5_776 ?
O3 Cu3 O14 104.33(13) 1_554 . ?
O6 Cu3 O14 76.49(12) . . ?
O11 Cu3 O14 83.30(12) . . ?
O6 Cu3 O14 88.10(12) 5_776 . ?
O3 Cu3 Cu3 131.69(10) 1_554 5_776 ?
O6 Cu3 Cu3 39.73(8) . 5_776 ?
O11 Cu3 Cu3 137.17(10) . 5_776 ?
O6 Cu3 Cu3 39.06(8) 5_776 5_776 ?
O14 Cu3 Cu3 80.11(8) . 5_776 ?
C25 C26 C27 118.5(6) . . ?
C25 C26 C29 122.0(6) . . ?
C27 C26 C29 119.0(6) . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 N4 115.9(7) . . ?
C26 C27 N4 123.1(7) . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 N5 129.8(8) . . ?
C24 C25 N5 108.1(8) . . ?
C27 C28 C23 120.7(6) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C24 C23 C28 118.6(5) . . ?
C24 C23 C22 120.5(5) . . ?
C28 C23 C22 120.9(5) . . ?
O11 C22 O10 127.7(4) . . ?
O11 C22 C23 117.0(4) . . ?
O10 C22 C23 115.3(4) . . ?
C23 C24 C25 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C29 C30 C31 122.4(7) . . ?
C29 C30 N6 123.1(6) . . ?
C31 C30 N6 114.5(7) . . ?
C30 C29 C34 117.3(6) . . ?
C30 C29 C26 126.1(6) . . ?
C34 C29 C26 116.5(6) . . ?
C29 C34 C33 122.1(6) . . ?
C29 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C31 C32 C33 118.6(5) . . ?
C31 C32 C35 121.1(5) . . ?
C33 C32 C35 120.3(5) . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
O12 C35 O13 124.3(5) . . ?
O12 C35 C32 119.9(5) . . ?
O13 C35 C32 115.8(5) . . ?
O9 C15 O8 127.4(5) . . ?
O9 C15 C16 119.2(5) . . ?
O8 C15 C16 113.3(5) . . ?
C21 C16 C17 120.8(6) . . ?
C21 C16 C15 120.4(5) . . ?
C17 C16 C15 118.7(6) . . ?
C16 C17 C18 117.5(7) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 122.5(7) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C20 118.1(6) . . ?
C18 C19 C19 116.0(6) . 2_675 ?
C20 C19 C19 125.8(7) . 2_675 ?
C19 C20 C21 122.6(7) . . ?
C19 C20 N3 121.4(7) . . ?
C21 C20 N3 116.0(7) . . ?
C16 C21 C20 118.3(6) . . ?
C16 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
O14 C36 O15 125.8(4) . . ?
O14 C36 C37 118.8(4) . . ?
O15 C36 C37 115.4(4) . . ?
C42 C37 C38 119.4(5) . . ?
C42 C37 C36 120.3(5) . . ?
C38 C37 C36 120.2(4) . . ?
C39 C38 C37 118.7(5) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 122.6(5) . . ?
C38 C39 N7 116.8(5) . . ?
C40 C39 N7 120.7(5) . . ?
C39 C40 C41 116.6(5) . . ?
C39 C40 C40 128.7(5) . 4_565 ?
C41 C40 C40 114.6(4) . 4_565 ?
C42 C41 C40 121.3(5) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C37 C42 C41 121.3(5) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
O2 C1 O1 126.0(4) . . ?
O2 C1 C2 117.1(4) . . ?
O1 C1 C2 116.8(4) . . ?
C7 C2 C3 119.7(5) . . ?
C7 C2 C1 119.3(5) . . ?
C3 C2 C1 121.0(5) . . ?
C2 C7 C6 120.3(6) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C5 C6 C7 121.6(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C5 C4 115.7(5) . . ?
C6 C5 C8 116.3(5) . . ?
C4 C5 C8 127.9(5) . . ?
C3 C4 C5 123.6(5) . . ?
C3 C4 N1 114.8(5) . . ?
C5 C4 N1 121.6(5) . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C9 C8 C13 114.0(5) . . ?
C9 C8 C5 129.2(5) . . ?
C13 C8 C5 116.6(5) . . ?
C12 C13 C8 122.1(5) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
C11 C12 C13 121.4(6) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C11 C10 118.3(5) . . ?
C12 C11 C14 121.8(5) . . ?
C10 C11 C14 119.9(5) . . ?
O4 C14 O3 126.6(4) . . ?
O4 C14 C11 116.7(4) . . ?
O3 C14 C11 116.7(4) . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C9 C8 123.6(5) . . ?
C10 C9 N2 116.4(5) . . ?
C8 C9 N2 120.0(5) . . ?
C22 O11 Cu3 128.3(3) . . ?
C22 O10 Cu2 127.5(3) . . ?
C35 O13 Cu4 106.6(3) . 6_556 ?
C15 O8 Cu1 125.2(3) . . ?
C36 O15 Cu4 122.4(3) . . ?
C36 O14 Cu2 129.7(3) . . ?
C36 O14 Cu3 145.5(3) . . ?
Cu2 O14 Cu3 84.78(11) . . ?
C1 O2 Cu5 128.8(3) . . ?
C1 O1 Cu1 129.0(3) . . ?
C14 O4 Cu2 131.4(3) . 5_777 ?
C14 O3 Cu3 125.2(3) . 1_556 ?
Cu2 O6 Cu3 106.31(14) . . ?
Cu2 O6 Cu3 108.86(14) . 5_776 ?
Cu3 O6 Cu3 101.22(13) . 5_776 ?
Cu2 O6 H6A 113.2 . . ?
Cu3 O6 H6A 113.2 . . ?
Cu3 O6 H6A 113.2 5_776 . ?
Cu2 O5 Cu4 101.42(13) . . ?
Cu2 O5 Cu1 107.95(14) . . ?
Cu4 O5 Cu1 98.58(13) . . ?
Cu2 O5 H5A 115.6 . . ?
Cu4 O5 H5A 115.6 . . ?
Cu1 O5 H5A 115.6 . . ?
Cu5 O7 Cu1 105.61(14) . . ?
Cu5 O7 Cu4 110.52(15) . . ?
Cu1 O7 Cu4 99.76(13) . . ?
Cu5 O7 H7A 113.3 . . ?
Cu1 O7 H7A 113.3 . . ?
Cu4 O7 H7A 113.3 . . ?
Cu1 O17 H17A 101.3 . . ?
Cu1 O17 H17B 101.4 . . ?
H17A O17 H17B 104.6 . . ?
Cu5 O16 H16A 109.5 . . ?
Cu5 O16 H16B 109.5 . . ?
H16A O16 H16B 109.5 . . ?
O24 N4 O25 120.7(14) . . ?
O24 N4 C27 120.5(12) . . ?
O25 N4 C27 118.7(12) . . ?
O25B N5 O25A 31.1(14) . . ?
O25B N5 O24A 106(2) . . ?
O25A N5 O24A 124.7(19) . . ?
O25B N5 O24B 119(2) . . ?
O25A N5 O24B 106(2) . . ?
O24A N5 O24B 58.2(15) . . ?
O25B N5 C25 108.1(18) . . ?
O25A N5 C25 111.7(15) . . ?
O24A N5 C25 116.4(16) . . ?
O24B N5 C25 132.1(16) . . ?
O26A N6 O27 107.3(11) . . ?
O26A N6 O26 43.1(6) . . ?
O27 N6 O26 128.7(11) . . ?
O26A N6 O27A 119.5(11) . . ?
O27 N6 O27A 49.2(7) . . ?
O26 N6 O27A 102.7(11) . . ?
O26A N6 C30 120.1(9) . . ?
O27 N6 C30 119.2(9) . . ?
O26 N6 C30 112.0(9) . . ?
O27A N6 C30 119.1(9) . . ?
O22 N3 O23 109.6(10) . . ?
O22 N3 C20 123.5(10) . . ?
O23 N3 C20 116.6(9) . . ?
O29 N7 O28 120.1(6) . . ?
O29 N7 C39 121.8(6) . . ?
O28 N7 C39 118.0(6) . . ?
O18 N1 O19 124.1(6) . . ?
O18 N1 C4 118.3(5) . . ?
O19 N1 C4 117.6(5) . . ?
O21 N2 O20 120.3(6) . . ?
O21 N2 C9 119.5(6) . . ?
O20 N2 C9 120.2(6) . . ?

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
O8 Cu1 Cu4 O15 -21.1(2) . . . . ?
O1 Cu1 Cu4 O15 172.3(2) . . . . ?
O7 Cu1 Cu4 O15 169.4(2) . . . . ?
O5 Cu1 Cu4 O15 -11.0(2) . . . . ?
O17 Cu1 Cu4 O15 81.32(17) . . . . ?
O8 Cu1 Cu4 O13 151.7(2) . . . 6_656 ?
O1 Cu1 Cu4 O13 -15.0(2) . . . 6_656 ?
O7 Cu1 Cu4 O13 -17.9(2) . . . 6_656 ?
O5 Cu1 Cu4 O13 161.7(2) . . . 6_656 ?
O17 Cu1 Cu4 O13 -105.92(17) . . . 6_656 ?
O8 Cu1 Cu4 O7 169.6(2) . . . . ?
O1 Cu1 Cu4 O7 2.9(2) . . . . ?
O5 Cu1 Cu4 O7 179.60(19) . . . . ?
O17 Cu1 Cu4 O7 -88.05(16) . . . . ?
O8 Cu1 Cu4 O5 -10.0(2) . . . . ?
O1 Cu1 Cu4 O5 -176.7(2) . . . . ?
O7 Cu1 Cu4 O5 -179.60(19) . . . . ?
O17 Cu1 Cu4 O5 92.35(16) . . . . ?
O8 Cu1 Cu4 Cu2 31.12(15) . . . . ?
O1 Cu1 Cu4 Cu2 -135.54(15) . . . . ?
O7 Cu1 Cu4 Cu2 -138.46(14) . . . . ?
O5 Cu1 Cu4 Cu2 41.14(13) . . . . ?
O17 Cu1 Cu4 Cu2 133.50(9) . . . . ?
O6 Cu2 Cu4 O15 -77.73(15) . . . . ?
O5 Cu2 Cu4 O15 102.90(17) . . . . ?
O4 Cu2 Cu4 O15 -163.77(14) 5_777 . . . ?
O10 Cu2 Cu4 O15 58.64(16) . . . . ?
O14 Cu2 Cu4 O15 -13.54(14) . . . . ?
O6 Cu2 Cu4 O13 11.27(18) . . . 6_656 ?
O5 Cu2 Cu4 O13 -168.10(19) . . . 6_656 ?
O4 Cu2 Cu4 O13 -74.78(17) 5_777 . . 6_656 ?
O10 Cu2 Cu4 O13 147.64(19) . . . 6_656 ?
O14 Cu2 Cu4 O13 75.46(17) . . . 6_656 ?
O6 Cu2 Cu4 O7 110.84(15) . . . . ?
O5 Cu2 Cu4 O7 -68.53(16) . . . . ?
O4 Cu2 Cu4 O7 24.79(13) 5_777 . . . ?
O10 Cu2 Cu4 O7 -112.79(15) . . . . ?
O14 Cu2 Cu4 O7 175.03(13) . . . . ?
O6 Cu2 Cu4 O5 179.37(17) . . . . ?
O4 Cu2 Cu4 O5 93.32(16) 5_777 . . . ?
O10 Cu2 Cu4 O5 -44.26(18) . . . . ?
O14 Cu2 Cu4 O5 -116.44(16) . . . . ?
O6 Cu2 Cu4 Cu1 136.21(12) . . . . ?
O5 Cu2 Cu4 Cu1 -43.16(13) . . . . ?
O4 Cu2 Cu4 Cu1 50.16(10) 5_777 . . . ?
O10 Cu2 Cu4 Cu1 -87.42(13) . . . . ?
O14 Cu2 Cu4 Cu1 -159.60(10) . . . . ?
C25 C26 C27 C28 1.3(11) . . . . ?
C29 C26 C27 C28 173.5(6) . . . . ?
C25 C26 C27 N4 174.0(9) . . . . ?
C29 C26 C27 N4 -13.8(12) . . . . ?
C27 C26 C25 C24 -1.7(12) . . . . ?
C29 C26 C25 C24 -173.7(7) . . . . ?
C27 C26 C25 N5 -164.0(11) . . . . ?
C29 C26 C25 N5 24.1(15) . . . . ?
C26 C27 C28 C23 -1.2(10) . . . . ?
N4 C27 C28 C23 -174.4(8) . . . . ?
C27 C28 C23 C24 1.5(9) . . . . ?
C27 C28 C23 C22 -178.1(6) . . . . ?
C24 C23 C22 O11 -177.2(5) . . . . ?
C28 C23 C22 O11 2.3(8) . . . . ?
C24 C23 C22 O10 2.8(8) . . . . ?
C28 C23 C22 O10 -177.7(5) . . . . ?
C28 C23 C24 C25 -1.9(10) . . . . ?
C22 C23 C24 C25 177.6(6) . . . . ?
C26 C25 C24 C23 2.1(12) . . . . ?
N5 C25 C24 C23 167.8(9) . . . . ?
C31 C30 C29 C34 -0.3(12) . . . . ?
N6 C30 C29 C34 -177.5(8) . . . . ?
C31 C30 C29 C26 178.4(7) . . . . ?
N6 C30 C29 C26 1.2(13) . . . . ?
C25 C26 C29 C30 -87.2(10) . . . . ?
C27 C26 C29 C30 100.9(9) . . . . ?
C25 C26 C29 C34 91.5(9) . . . . ?
C27 C26 C29 C34 -80.4(8) . . . . ?
C30 C29 C34 C33 -1.6(12) . . . . ?
C26 C29 C34 C33 179.6(7) . . . . ?
C29 C34 C33 C32 2.2(12) . . . . ?
C34 C33 C32 C31 -0.9(10) . . . . ?
C34 C33 C32 C35 179.2(6) . . . . ?
C33 C32 C31 C30 -0.9(11) . . . . ?
C35 C32 C31 C30 179.1(6) . . . . ?
C29 C30 C31 C32 1.5(13) . . . . ?
N6 C30 C31 C32 178.9(7) . . . . ?
C31 C32 C35 O12 175.1(6) . . . . ?
C33 C32 C35 O12 -5.0(9) . . . . ?
C31 C32 C35 O13 -4.7(8) . . . . ?
C33 C32 C35 O13 175.3(5) . . . . ?
O9 C15 C16 C21 -171.2(6) . . . . ?
O8 C15 C16 C21 12.1(8) . . . . ?
O9 C15 C16 C17 7.9(10) . . . . ?
O8 C15 C16 C17 -168.7(6) . . . . ?
C21 C16 C17 C18 0.3(12) . . . . ?
C15 C16 C17 C18 -178.9(7) . . . . ?
C16 C17 C18 C19 1.7(14) . . . . ?
C17 C18 C19 C20 -2.0(14) . . . . ?
C17 C18 C19 C19 -178.1(8) . . . 2_675 ?
C18 C19 C20 C21 0.4(13) . . . . ?
C19 C19 C20 C21 176.1(7) 2_675 . . . ?
C18 C19 C20 N3 179.0(9) . . . . ?
C19 C19 C20 N3 -5.3(14) 2_675 . . . ?
C17 C16 C21 C20 -1.8(11) . . . . ?
C15 C16 C21 C20 177.4(6) . . . . ?
C19 C20 C21 C16 1.5(11) . . . . ?
N3 C20 C21 C16 -177.2(7) . . . . ?
O14 C36 C37 C42 150.5(5) . . . . ?
O15 C36 C37 C42 -29.2(7) . . . . ?
O14 C36 C37 C38 -31.5(7) . . . . ?
O15 C36 C37 C38 148.8(5) . . . . ?
C42 C37 C38 C39 1.1(8) . . . . ?
C36 C37 C38 C39 -177.0(5) . . . . ?
C37 C38 C39 C40 -3.5(9) . . . . ?
C37 C38 C39 N7 177.0(5) . . . . ?
C38 C39 C40 C41 2.6(9) . . . . ?
N7 C39 C40 C41 -177.9(6) . . . . ?
C38 C39 C40 C40 -173.3(6) . . . 4_565 ?
N7 C39 C40 C40 6.2(11) . . . 4_565 ?
C39 C40 C41 C42 0.7(9) . . . . ?
C40 C40 C41 C42 177.2(6) 4_565 . . . ?
C38 C37 C42 C41 2.1(9) . . . . ?
C36 C37 C42 C41 -179.9(5) . . . . ?
C40 C41 C42 C37 -3.0(10) . . . . ?
O2 C1 C2 C7 -160.1(5) . . . . ?
O1 C1 C2 C7 20.4(7) . . . . ?
O2 C1 C2 C3 21.3(7) . . . . ?
O1 C1 C2 C3 -158.3(5) . . . . ?
C3 C2 C7 C6 -0.1(9) . . . . ?
C1 C2 C7 C6 -178.7(6) . . . . ?
C2 C7 C6 C5 -1.1(11) . . . . ?
C7 C6 C5 C4 1.6(10) . . . . ?
C7 C6 C5 C8 -176.2(6) . . . . ?
C6 C5 C4 C3 -0.9(9) . . . . ?
C8 C5 C4 C3 176.6(6) . . . . ?
C6 C5 C4 N1 178.2(6) . . . . ?
C8 C5 C4 N1 -4.3(9) . . . . ?
C5 C4 C3 C2 -0.2(9) . . . . ?
N1 C4 C3 C2 -179.4(5) . . . . ?
C7 C2 C3 C4 0.8(8) . . . . ?
C1 C2 C3 C4 179.4(5) . . . . ?
C6 C5 C8 C9 -117.1(7) . . . . ?
C4 C5 C8 C9 65.4(10) . . . . ?
C6 C5 C8 C13 57.7(8) . . . . ?
C4 C5 C8 C13 -119.8(7) . . . . ?
C9 C8 C13 C12 0.7(9) . . . . ?
C5 C8 C13 C12 -174.9(6) . . . . ?
C8 C13 C12 C11 -0.1(10) . . . . ?
C13 C12 C11 C10 -0.7(9) . . . . ?
C13 C12 C11 C14 179.9(6) . . . . ?
C12 C11 C14 O4 -161.6(5) . . . . ?
C10 C11 C14 O4 19.0(7) . . . . ?
C12 C11 C14 O3 20.0(8) . . . . ?
C10 C11 C14 O3 -159.4(5) . . . . ?
C12 C11 C10 C9 0.8(8) . . . . ?
C14 C11 C10 C9 -179.8(5) . . . . ?
C11 C10 C9 C8 -0.2(9) . . . . ?
C11 C10 C9 N2 -178.8(5) . . . . ?
C13 C8 C9 C10 -0.6(9) . . . . ?
C5 C8 C9 C10 174.3(6) . . . . ?
C13 C8 C9 N2 178.0(6) . . . . ?
C5 C8 C9 N2 -7.1(10) . . . . ?
O10 C22 O11 Cu3 3.0(8) . . . . ?
C23 C22 O11 Cu3 -177.0(3) . . . . ?
O3 Cu3 O11 C22 152.9(4) 1_554 . . . ?
O6 Cu3 O11 C22 -26.8(4) . . . . ?
O6 Cu3 O11 C22 40.8(11) 5_776 . . . ?
O14 Cu3 O11 C22 48.5(4) . . . . ?
Cu3 Cu3 O11 C22 -19.1(5) 5_776 . . . ?
O11 C22 O10 Cu2 -13.8(8) . . . . ?
C23 C22 O10 Cu2 166.2(3) . . . . ?
O6 Cu2 O10 C22 45.2(4) . . . . ?
O5 Cu2 O10 C22 -129.3(4) . . . . ?
O4 Cu2 O10 C22 140.1(4) 5_777 . . . ?
O14 Cu2 O10 C22 -38.8(4) . . . . ?
Cu4 Cu2 O10 C22 -102.7(4) . . . . ?
O12 C35 O13 Cu4 0.1(6) . . . 6_556 ?
C32 C35 O13 Cu4 179.8(4) . . . 6_556 ?
O9 C15 O8 Cu1 2.3(9) . . . . ?
C16 C15 O8 Cu1 178.6(3) . . . . ?
O1 Cu1 O8 C15 -59.6(4) . . . . ?
O7 Cu1 O8 C15 171.7(7) . . . . ?
O5 Cu1 O8 C15 123.7(4) . . . . ?
O17 Cu1 O8 C15 27.9(4) . . . . ?
Cu4 Cu1 O8 C15 130.2(4) . . . . ?
O14 C36 O15 Cu4 3.2(7) . . . . ?
C37 C36 O15 Cu4 -177.1(3) . . . . ?
O13 Cu4 O15 C36 -118.6(4) 6_656 . . . ?
O7 Cu4 O15 C36 108.5(9) . . . . ?
O5 Cu4 O15 C36 48.8(4) . . . . ?
Cu1 Cu4 O15 C36 56.0(4) . . . . ?
Cu2 Cu4 O15 C36 10.9(4) . . . . ?
O15 C36 O14 Cu2 -26.6(7) . . . . ?
C37 C36 O14 Cu2 153.7(3) . . . . ?
O15 C36 O14 Cu3 152.5(4) . . . . ?
C37 C36 O14 Cu3 -27.2(8) . . . . ?
O6 Cu2 O14 C36 160.1(4) . . . . ?
O5 Cu2 O14 C36 -10.6(4) . . . . ?
O4 Cu2 O14 C36 75.1(5) 5_777 . . . ?
O10 Cu2 O14 C36 -106.2(4) . . . . ?
Cu4 Cu2 O14 C36 24.2(4) . . . . ?
O6 Cu2 O14 Cu3 -19.38(11) . . . . ?
O5 Cu2 O14 Cu3 169.91(11) . . . . ?
O4 Cu2 O14 Cu3 -104.41(19) 5_777 . . . ?
O10 Cu2 O14 Cu3 74.28(12) . . . . ?
Cu4 Cu2 O14 Cu3 -155.22(10) . . . . ?
O3 Cu3 O14 C36 11.4(6) 1_554 . . . ?
O6 Cu3 O14 C36 -159.8(6) . . . . ?
O11 Cu3 O14 C36 100.3(6) . . . . ?
O6 Cu3 O14 C36 -80.8(6) 5_776 . . . ?
Cu3 Cu3 O14 C36 -119.3(6) 5_776 . . . ?
O3 Cu3 O14 Cu2 -169.32(11) 1_554 . . . ?
O6 Cu3 O14 Cu2 19.52(11) . . . . ?
O11 Cu3 O14 Cu2 -80.39(12) . . . . ?
O6 Cu3 O14 Cu2 98.44(12) 5_776 . . . ?
Cu3 Cu3 O14 Cu2 59.97(8) 5_776 . . . ?
O1 C1 O2 Cu5 11.3(7) . . . . ?
C2 C1 O2 Cu5 -168.2(3) . . . . ?
O7 Cu5 O2 C1 26.5(4) . . . . ?
O7 Cu5 O2 C1 -145.2(4) 4_566 . . . ?
O2 Cu5 O2 C1 -58.9(4) 4_566 . . . ?
O16 Cu5 O2 C1 121.1(4) . . . . ?
O2 C1 O1 Cu1 -6.1(7) . . . . ?
C2 C1 O1 Cu1 173.4(3) . . . . ?
O8 Cu1 O1 C1 153.8(4) . . . . ?
O7 Cu1 O1 C1 -34.1(4) . . . . ?
O5 Cu1 O1 C1 -53.6(13) . . . . ?
O17 Cu1 O1 C1 58.5(4) . . . . ?
Cu4 Cu1 O1 C1 -36.0(5) . . . . ?
O3 C14 O4 Cu2 29.8(7) . . . 5_777 ?
C11 C14 O4 Cu2 -148.4(4) . . . 5_777 ?
O4 C14 O3 Cu3 -15.1(7) . . . 1_556 ?
C11 C14 O3 Cu3 163.1(3) . . . 1_556 ?
O5 Cu2 O6 Cu3 86.1(7) . . . . ?
O4 Cu2 O6 Cu3 166.07(15) 5_777 . . . ?
O10 Cu2 O6 Cu3 -62.56(16) . . . . ?
O14 Cu2 O6 Cu3 25.38(14) . . . . ?
Cu4 Cu2 O6 Cu3 83.94(14) . . . . ?
O5 Cu2 O6 Cu3 -22.2(7) . . . 5_776 ?
O4 Cu2 O6 Cu3 57.76(16) 5_777 . . 5_776 ?
O10 Cu2 O6 Cu3 -170.87(15) . . . 5_776 ?
O14 Cu2 O6 Cu3 -82.93(15) . . . 5_776 ?
Cu4 Cu2 O6 Cu3 -24.37(19) . . . 5_776 ?
O3 Cu3 O6 Cu2 -119.4(9) 1_554 . . . ?
O11 Cu3 O6 Cu2 58.16(16) . . . . ?
O6 Cu3 O6 Cu2 -113.67(19) 5_776 . . . ?
O14 Cu3 O6 Cu2 -22.93(13) . . . . ?
Cu3 Cu3 O6 Cu2 -113.67(19) 5_776 . . . ?
O3 Cu3 O6 Cu3 -5.8(10) 1_554 . . 5_776 ?
O11 Cu3 O6 Cu3 171.83(14) . . . 5_776 ?
O6 Cu3 O6 Cu3 0.0 5_776 . . 5_776 ?
O14 Cu3 O6 Cu3 90.74(14) . . . 5_776 ?
O6 Cu2 O5 Cu4 -2.6(7) . . . . ?
O4 Cu2 O5 Cu4 -83.01(14) 5_777 . . . ?
O10 Cu2 O5 Cu4 145.94(14) . . . . ?
O14 Cu2 O5 Cu4 57.57(13) . . . . ?
O6 Cu2 O5 Cu1 100.4(6) . . . . ?
O4 Cu2 O5 Cu1 20.01(14) 5_777 . . . ?
O10 Cu2 O5 Cu1 -111.03(15) . . . . ?
O14 Cu2 O5 Cu1 160.60(14) . . . . ?
Cu4 Cu2 O5 Cu1 103.02(17) . . . . ?
O15 Cu4 O5 Cu2 -77.39(15) . . . . ?
O13 Cu4 O5 Cu2 40.4(6) 6_656 . . . ?
O7 Cu4 O5 Cu2 110.13(14) . . . . ?
Cu1 Cu4 O5 Cu2 110.39(17) . . . . ?
O15 Cu4 O5 Cu1 172.22(14) . . . . ?
O13 Cu4 O5 Cu1 -69.9(6) 6_656 . . . ?
O7 Cu4 O5 Cu1 -0.26(12) . . . . ?
Cu2 Cu4 O5 Cu1 -110.39(17) . . . . ?
O8 Cu1 O5 Cu2 67.61(16) . . . . ?
O1 Cu1 O5 Cu2 -85.1(11) . . . . ?
O7 Cu1 O5 Cu2 -104.77(15) . . . . ?
O17 Cu1 O5 Cu2 163.31(15) . . . . ?
Cu4 Cu1 O5 Cu2 -105.03(17) . . . . ?
O8 Cu1 O5 Cu4 172.64(15) . . . . ?
O1 Cu1 O5 Cu4 20.0(12) . . . . ?
O7 Cu1 O5 Cu4 0.26(12) . . . . ?
O17 Cu1 O5 Cu4 -91.66(14) . . . . ?
O7 Cu5 O7 Cu1 17.83(11) 4_566 . . . ?
O2 Cu5 O7 Cu1 100.10(15) 4_566 . . . ?
O2 Cu5 O7 Cu1 -63.95(15) . . . . ?
O16 Cu5 O7 Cu1 -162.17(11) . . . . ?
O7 Cu5 O7 Cu4 -89.18(12) 4_566 . . . ?
O2 Cu5 O7 Cu4 -6.91(15) 4_566 . . . ?
O2 Cu5 O7 Cu4 -170.96(15) . . . . ?
O16 Cu5 O7 Cu4 90.82(12) . . . . ?
O8 Cu1 O7 Cu5 -163.7(7) . . . . ?
O1 Cu1 O7 Cu5 67.48(16) . . . . ?
O5 Cu1 O7 Cu5 -114.93(15) . . . . ?
O17 Cu1 O7 Cu5 -19.77(12) . . . . ?
Cu4 Cu1 O7 Cu5 -114.67(19) . . . . ?
O8 Cu1 O7 Cu4 -49.0(8) . . . . ?
O1 Cu1 O7 Cu4 -177.85(15) . . . . ?
O5 Cu1 O7 Cu4 -0.26(13) . . . . ?
O17 Cu1 O7 Cu4 94.89(11) . . . . ?
O15 Cu4 O7 Cu5 50.5(9) . . . . ?
O13 Cu4 O7 Cu5 -82.20(17) 6_656 . . . ?
O5 Cu4 O7 Cu5 111.11(16) . . . . ?
Cu1 Cu4 O7 Cu5 110.85(19) . . . . ?
Cu2 Cu4 O7 Cu5 147.41(12) . . . . ?
O15 Cu4 O7 Cu1 -60.3(9) . . . . ?
O13 Cu4 O7 Cu1 166.95(15) 6_656 . . . ?
O5 Cu4 O7 Cu1 0.27(13) . . . . ?
Cu2 Cu4 O7 Cu1 36.57(11) . . . . ?
C28 C27 N4 O24 -35.4(18) . . . . ?
C26 C27 N4 O24 151.5(13) . . . . ?
C28 C27 N4 O25 144.0(12) . . . . ?
C26 C27 N4 O25 -29.0(18) . . . . ?
C26 C25 N5 O25B -24(2) . . . . ?
C24 C25 N5 O25B 171.7(17) . . . . ?
C26 C25 N5 O25A 8(2) . . . . ?
C24 C25 N5 O25A -155.4(16) . . . . ?
C26 C25 N5 O24A -143.4(16) . . . . ?
C24 C25 N5 O24A 53(2) . . . . ?
C26 C25 N5 O24B 147(2) . . . . ?
C24 C25 N5 O24B -17(3) . . . . ?
C29 C30 N6 O26A 14.6(16) . . . . ?
C31 C30 N6 O26A -162.8(10) . . . . ?
C29 C30 N6 O27 150.5(11) . . . . ?
C31 C30 N6 O27 -27.0(15) . . . . ?
C29 C30 N6 O26 -32.9(14) . . . . ?
C31 C30 N6 O26 149.7(9) . . . . ?
C29 C30 N6 O27A -152.7(11) . . . . ?
C31 C30 N6 O27A 29.9(15) . . . . ?
C19 C20 N3 O22 -177.7(10) . . . . ?
C21 C20 N3 O22 1.0(16) . . . . ?
C19 C20 N3 O23 40.9(14) . . . . ?
C21 C20 N3 O23 -140.4(9) . . . . ?
C38 C39 N7 O29 163.9(6) . . . . ?
C40 C39 N7 O29 -15.6(10) . . . . ?
C38 C39 N7 O28 -14.0(9) . . . . ?
C40 C39 N7 O28 166.5(6) . . . . ?
C3 C4 N1 O18 19.9(8) . . . . ?
C5 C4 N1 O18 -159.2(6) . . . . ?
C3 C4 N1 O19 -161.0(5) . . . . ?
C5 C4 N1 O19 19.9(8) . . . . ?
C10 C9 N2 O21 18.8(10) . . . . ?
C8 C9 N2 O21 -159.9(7) . . . . ?
C10 C9 N2 O20 -160.0(6) . . . . ?
C8 C9 N2 O20 21.3(9) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 0.142 -0.102 2906.5 1061.3
2 0.750 0.129 0.089 2906.9 1059.8
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.240
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1404467'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H40 Cu4 N10 O26'
_chemical_formula_weight         1595.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   16.6013(6)
_cell_length_b                   13.2647(4)
_cell_length_c                   29.6078(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.656(3)
_cell_angle_gamma                90.00
_cell_volume                     6513.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    4884
_cell_measurement_theta_min      4.2520
_cell_measurement_theta_max      69.8300

_exptl_crystal_description       block
_exptl_crystal_colour            deep-blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3224
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12402
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         70.17
_reflns_number_total             6067
_reflns_number_gt                5231
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.1119P)²+54.0294P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6067
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2107
_refine_ls_wR_factor_gt          0.2053
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6844(4) 0.8322(4) 0.63510(16) 0.0425(12) Uani 1 1 d . . .
C2 C 0.6779(4) 0.8586(4) 0.68440(16) 0.0455(13) Uani 1 1 d . . .
C3 C 0.6824(5) 0.7844(4) 0.71721(18) 0.0551(17) Uani 1 1 d . . .
H3A H 0.6875 0.7170 0.7091 0.066 Uiso 1 1 calc R . .
C4 C 0.6791(5) 0.8110(5) 0.76211(18) 0.0557(16) Uani 1 1 d . . .
C5 C 0.6753(4) 0.9113(5) 0.77607(18) 0.0510(15) Uani 1 1 d . . .
C6 C 0.6712(4) 0.9841(4) 0.74253(17) 0.0531(16) Uani 1 1 d . . .
H6A H 0.6683 1.0517 0.7506 0.064 Uiso 1 1 calc R . .
C7 C 0.6713(4) 0.9583(4) 0.69733(17) 0.0490(14) Uani 1 1 d . . .
H7A H 0.6669 1.0084 0.6754 0.059 Uiso 1 1 calc R . .
C8 C 0.6764(4) 0.9491(4) 0.82432(16) 0.0480(14) Uani 1 1 d . . .
C9 C 0.7473(5) 0.9618(6) 0.8514(2) 0.0616(17) Uani 1 1 d . . .
C10 C 0.7461(4) 1.0001(5) 0.89528(19) 0.0526(15) Uani 1 1 d . . .
H10A H 0.7940 1.0083 0.9125 0.063 Uiso 1 1 calc R . .
C11 C 0.6748(4) 1.0251(4) 0.91271(15) 0.0407(12) Uani 1 1 d . . .
C12 C 0.6048(4) 1.0190(5) 0.88599(17) 0.0512(15) Uani 1 1 d . . .
H12A H 0.5563 1.0404 0.8973 0.061 Uiso 1 1 calc R . .
C13 C 0.6062(4) 0.9810(5) 0.84217(18) 0.0563(16) Uani 1 1 d . . .
H13A H 0.5583 0.9772 0.8246 0.068 Uiso 1 1 calc R . .
C14 C 0.6732(4) 1.0616(4) 0.96127(16) 0.0387(12) Uani 1 1 d . . .
C15 C 0.8751(3) 0.8797(4) 0.59134(16) 0.0381(11) Uani 1 1 d . . .
C16 C 0.9118(3) 0.8719(4) 0.63842(16) 0.0365(11) Uani 1 1 d . . .
C17 C 0.9658(4) 0.7957(4) 0.64933(17) 0.0470(14) Uani 1 1 d . . .
H17A H 0.9795 0.7492 0.6275 0.056 Uiso 1 1 calc R . .
C18 C 0.9992(4) 0.7884(5) 0.69246(18) 0.0507(15) Uani 1 1 d . . .
C19 C 0.9811(4) 0.8562(4) 0.72647(15) 0.0421(12) Uani 1 1 d . . .
C20 C 0.9276(4) 0.9324(4) 0.71468(17) 0.0451(13) Uani 1 1 d . . .
H20A H 0.9147 0.9794 0.7365 0.054 Uiso 1 1 calc R . .
C21 C 0.8924(4) 0.9414(4) 0.67135(17) 0.0445(13) Uani 1 1 d . . .
H21A H 0.8563 0.9934 0.6645 0.053 Uiso 1 1 calc R . .
C22 C 0.9401(4) 0.9042(5) 0.4629(3) 0.0661(19) Uani 1 1 d . . .
H22A H 0.9119 0.9527 0.4785 0.079 Uiso 1 1 calc R . .
C23 C 0.9953(6) 0.9349(7) 0.4334(4) 0.099(3) Uani 1 1 d . . .
H23A H 1.0043 1.0032 0.4286 0.118 Uiso 1 1 calc R . .
C24 C 1.0375(5) 0.8630(7) 0.4108(3) 0.078(2) Uani 1 1 d . . .
H24A H 1.0756 0.8826 0.3904 0.094 Uiso 1 1 calc R . .
C25 C 1.0238(5) 0.7655(6) 0.4179(2) 0.0668(19) Uani 1 1 d . . .
H25A H 1.0517 0.7162 0.4027 0.080 Uiso 1 1 calc R . .
C26 C 0.9673(4) 0.7397(5) 0.4486(2) 0.0571(16) Uani 1 1 d . . .
H26A H 0.9583 0.6718 0.4544 0.068 Uiso 1 1 calc R . .
C27 C 0.7300(5) 1.1412(6) 0.5585(5) 0.114(4) Uani 1 1 d . . .
H27A H 0.7841 1.1231 0.5614 0.137 Uiso 1 1 calc R . .
C28 C 0.7098(7) 1.2424(7) 0.5600(7) 0.165(8) Uani 1 1 d . . .
H28A H 0.7497 1.2914 0.5634 0.198 Uiso 1 1 calc R . .
C29 C 0.6319(6) 1.2687(6) 0.5564(4) 0.096(3) Uani 1 1 d . . .
H29A H 0.6170 1.3361 0.5578 0.115 Uiso 1 1 calc R . .
C30 C 0.5749(5) 1.1959(6) 0.5507(2) 0.0612(17) Uani 1 1 d . . .
H30A H 0.5204 1.2121 0.5477 0.073 Uiso 1 1 calc R . .
C31 C 0.6005(4) 1.0975(5) 0.5495(2) 0.0539(15) Uani 1 1 d . . .
H31A H 0.5617 1.0472 0.5458 0.065 Uiso 1 1 calc R . .
N1 N 0.9249(3) 0.8087(3) 0.47028(13) 0.0373(9) Uani 1 1 d . . .
N2 N 0.6761(3) 1.0703(3) 0.55319(14) 0.0411(10) Uani 1 1 d . . .
N3 N 0.6809(5) 0.7276(5) 0.79540(17) 0.0724(19) Uani 1 1 d . . .
N4 N 0.8238(5) 0.9335(9) 0.8358(2) 0.107(3) Uani 1 1 d . . .
N5 N 1.0565(5) 0.7073(6) 0.7009(2) 0.091(3) Uani 1 1 d . . .
O1 O 0.6635(3) 0.9026(3) 0.60747(11) 0.0445(9) Uani 1 1 d . . .
O2 O 0.7106(3) 0.7481(3) 0.62480(11) 0.0502(10) Uani 1 1 d . . .
O3 O 0.6122(3) 1.0996(3) 0.97502(11) 0.0448(9) Uani 1 1 d . . .
O4 O 0.7387(2) 1.0483(3) 0.98518(11) 0.0427(9) Uani 1 1 d . . .
O5 O 0.8293(2) 0.9502(3) 0.58178(12) 0.0447(9) Uani 1 1 d . . .
O6 O 0.8962(2) 0.8102(3) 0.56428(11) 0.0414(8) Uani 1 1 d . . .
O7 O 0.7324(3) 0.7811(3) 0.53910(12) 0.0324(9) Uani 1 1 d . . .
O8 O 0.6913(5) 0.6453(4) 0.78342(17) 0.090(2) Uani 1 1 d . . .
O9 O 0.6676(7) 0.7460(5) 0.83402(18) 0.139(4) Uani 1 1 d . . .
O10 O 0.8270(6) 0.8735(17) 0.8060(3) 0.317(13) Uani 1 1 d . . .
O11 O 0.8824(5) 0.9583(9) 0.8534(4) 0.176(5) Uani 1 1 d . . .
O12 O 1.0675(5) 0.6470(5) 0.6710(2) 0.118(3) Uani 1 1 d . . .
O13 O 1.0915(8) 0.7020(8) 0.7364(2) 0.224(7) Uani 1 1 d . . .
Cu1 Cu 0.83558(4) 0.77659(5) 0.50983(2) 0.0325(2) Uani 1 1 d . . .
Cu2 Cu 0.70939(5) 0.92615(5) 0.54893(2) 0.0335(2) Uani 1 1 d . . .
HW7 H 0.715(7) 0.772(9) 0.548(4) 0.09(4) Uiso 1 1 d . . .


_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 1.240(7) . ?
C1 O1 1.279(6) . ?
C1 C2 1.510(6) . ?
C2 C7 1.383(8) . ?
C2 C3 1.383(8) . ?
C3 C4 1.379(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(8) . ?
C4 N3 1.482(8) . ?
C5 C6 1.385(8) . ?
C5 C8 1.513(7) . ?
C6 C7 1.382(7) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C13 1.369(9) . ?
C8 C9 1.404(10) . ?
C9 C10 1.397(8) . ?
C9 N4 1.421(10) . ?
C10 C11 1.355(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(8) . ?
C11 C14 1.518(6) . ?
C12 C13 1.393(7) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 O3 1.219(7) . ?
C14 O4 1.282(7) . ?
C15 O5 1.229(6) . ?
C15 O6 1.281(6) . ?
C15 C16 1.499(6) . ?
C16 C17 1.379(7) . ?
C16 C21 1.390(7) . ?
C17 C18 1.372(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.393(8) . ?
C18 N5 1.450(8) . ?
C19 C20 1.380(8) . ?
C19 C19 1.501(9) 2_756 ?
C20 C21 1.390(7) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 N1 1.311(8) . ?
C22 C23 1.357(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.377(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.332(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.379(9) . ?
C25 H25A 0.9300 . ?
C26 N1 1.337(8) . ?
C26 H26A 0.9300 . ?
C27 N2 1.303(10) . ?
C27 C28 1.385(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.339(14) . ?
C28 H28A 0.9300 . ?
C29 C30 1.357(12) . ?
C29 H29A 0.9300 . ?
C30 C31 1.374(9) . ?
C30 H30A 0.9300 . ?
C31 N2 1.305(8) . ?
C31 H31A 0.9300 . ?
N1 Cu1 1.978(4) . ?
N2 Cu2 1.997(4) . ?
N3 O8 1.163(7) . ?
N3 O9 1.200(7) . ?
N4 O11 1.131(11) . ?
N4 O10 1.190(14) . ?
N5 O13 1.180(8) . ?
N5 O12 1.212(8) . ?
O1 Cu2 1.950(3) . ?
O4 Cu2 2.000(3) 6_576 ?
O5 Cu2 2.198(4) . ?
O6 Cu1 1.913(3) . ?
O7 Cu1 1.951(4) 7_666 ?
O7 Cu1 1.956(5) . ?
O7 Cu2 1.986(4) . ?
O7 HW7 0.42(10) . ?
Cu1 O7 1.951(4) 7_666 ?
Cu1 Cu1 2.9595(15) 7_666 ?
Cu2 O4 2.000(3) 6_575 ?

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 126.0(4) . . ?
O2 C1 C2 119.2(5) . . ?
O1 C1 C2 114.8(5) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 120.0(5) . . ?
C3 C2 C1 120.7(5) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 122.3(5) . . ?
C3 C4 N3 116.7(5) . . ?
C5 C4 N3 121.0(5) . . ?
C6 C5 C4 117.0(5) . . ?
C6 C5 C8 116.4(5) . . ?
C4 C5 C8 126.6(5) . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C2 C7 C6 120.6(5) . . ?
C2 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C13 C8 C9 116.7(5) . . ?
C13 C8 C5 119.6(6) . . ?
C9 C8 C5 123.5(6) . . ?
C10 C9 C8 121.8(6) . . ?
C10 C9 N4 116.8(7) . . ?
C8 C9 N4 121.4(6) . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 C14 119.5(5) . . ?
C12 C11 C14 120.8(5) . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C8 C13 C12 121.5(6) . . ?
C8 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
O3 C14 O4 124.7(5) . . ?
O3 C14 C11 119.9(5) . . ?
O4 C14 C11 115.3(5) . . ?
O5 C15 O6 126.0(4) . . ?
O5 C15 C16 119.1(4) . . ?
O6 C15 C16 114.9(5) . . ?
C17 C16 C21 119.4(5) . . ?
C17 C16 C15 120.0(5) . . ?
C21 C16 C15 120.6(5) . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 122.4(5) . . ?
C17 C18 N5 116.5(5) . . ?
C19 C18 N5 121.1(5) . . ?
C20 C19 C18 116.6(4) . . ?
C20 C19 C19 118.1(4) . 2_756 ?
C18 C19 C19 125.2(5) . 2_756 ?
C19 C20 C21 122.3(5) . . ?
C19 C20 H20A 118.8 . . ?
C21 C20 H20A 118.8 . . ?
C20 C21 C16 119.2(5) . . ?
C20 C21 H21A 120.4 . . ?
C16 C21 H21A 120.4 . . ?
N1 C22 C23 122.5(7) . . ?
N1 C22 H22A 118.7 . . ?
C23 C22 H22A 118.7 . . ?
C22 C23 C24 118.7(8) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C25 C24 C23 120.0(7) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 118.2(7) . . ?
C24 C25 H25A 120.9 . . ?
C26 C25 H25A 120.9 . . ?
N1 C26 C25 122.4(6) . . ?
N1 C26 H26A 118.8 . . ?
C25 C26 H26A 118.8 . . ?
N2 C27 C28 122.5(8) . . ?
N2 C27 H27A 118.8 . . ?
C28 C27 H27A 118.8 . . ?
C29 C28 C27 118.9(10) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C30 119.4(8) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C29 C30 C31 117.6(7) . . ?
C29 C30 H30A 121.2 . . ?
C31 C30 H30A 121.2 . . ?
N2 C31 C30 123.9(7) . . ?
N2 C31 H31A 118.1 . . ?
C30 C31 H31A 118.1 . . ?
C22 N1 C26 118.2(5) . . ?
C22 N1 Cu1 117.5(4) . . ?
C26 N1 Cu1 124.2(4) . . ?
C31 N2 C27 117.6(6) . . ?
C31 N2 Cu2 121.8(4) . . ?
C27 N2 Cu2 120.5(5) . . ?
O8 N3 O9 121.3(6) . . ?
O8 N3 C4 119.8(5) . . ?
O9 N3 C4 118.8(6) . . ?
O11 N4 O10 117.9(9) . . ?
O11 N4 C9 122.4(8) . . ?
O10 N4 C9 119.2(10) . . ?
O13 N5 O12 121.8(7) . . ?
O13 N5 C18 119.3(6) . . ?
O12 N5 C18 118.9(5) . . ?
C1 O1 Cu2 125.5(3) . . ?
C14 O4 Cu2 105.1(3) . 6_576 ?
C15 O5 Cu2 121.9(3) . . ?
C15 O6 Cu1 123.1(3) . . ?
Cu1 O7 Cu1 98.47(16) 7_666 . ?
Cu1 O7 Cu2 112.4(2) 7_666 . ?
Cu1 O7 Cu2 105.8(2) . . ?
Cu1 O7 HW7 87(10) 7_666 . ?
Cu1 O7 HW7 157(10) . . ?
Cu2 O7 HW7 93(10) . . ?
O6 Cu1 O7 168.71(18) . 7_666 ?
O6 Cu1 O7 93.26(15) . . ?
O7 Cu1 O7 81.53(16) 7_666 . ?
O6 Cu1 N1 93.98(17) . . ?
O7 Cu1 N1 93.93(18) 7_666 . ?
O7 Cu1 N1 162.08(18) . . ?
O6 Cu1 Cu1 133.17(12) . 7_666 ?
O7 Cu1 Cu1 40.82(14) 7_666 7_666 ?
O7 Cu1 Cu1 40.70(11) . 7_666 ?
N1 Cu1 Cu1 132.38(12) . 7_666 ?
O1 Cu2 O7 93.48(16) . . ?
O1 Cu2 N2 88.66(17) . . ?
O7 Cu2 N2 173.31(18) . . ?
O1 Cu2 O4 171.12(17) . 6_575 ?
O7 Cu2 O4 88.22(15) . 6_575 ?
N2 Cu2 O4 88.71(17) . 6_575 ?
O1 Cu2 O5 90.75(17) . . ?
O7 Cu2 O5 91.65(17) . . ?
N2 Cu2 O5 94.65(17) . . ?
O4 Cu2 O5 97.92(16) 6_575 . ?

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 C7 161.6(6) . . . . ?
O1 C1 C2 C7 -16.5(9) . . . . ?
O2 C1 C2 C3 -15.3(10) . . . . ?
O1 C1 C2 C3 166.6(6) . . . . ?
C7 C2 C3 C4 0.8(11) . . . . ?
C1 C2 C3 C4 177.7(7) . . . . ?
C2 C3 C4 C5 -3.1(12) . . . . ?
C2 C3 C4 N3 177.6(7) . . . . ?
C3 C4 C5 C6 2.8(11) . . . . ?
N3 C4 C5 C6 -177.9(7) . . . . ?
C3 C4 C5 C8 -176.2(7) . . . . ?
N3 C4 C5 C8 3.1(12) . . . . ?
C4 C5 C6 C7 -0.3(11) . . . . ?
C8 C5 C6 C7 178.8(7) . . . . ?
C3 C2 C7 C6 1.6(11) . . . . ?
C1 C2 C7 C6 -175.3(6) . . . . ?
C5 C6 C7 C2 -1.9(11) . . . . ?
C6 C5 C8 C13 77.3(9) . . . . ?
C4 C5 C8 C13 -103.8(9) . . . . ?
C6 C5 C8 C9 -97.1(8) . . . . ?
C4 C5 C8 C9 81.9(10) . . . . ?
C13 C8 C9 C10 3.3(10) . . . . ?
C5 C8 C9 C10 177.8(6) . . . . ?
C13 C8 C9 N4 -178.5(8) . . . . ?
C5 C8 C9 N4 -4.0(11) . . . . ?
C8 C9 C10 C11 0.6(10) . . . . ?
N4 C9 C10 C11 -177.7(7) . . . . ?
C9 C10 C11 C12 -4.3(9) . . . . ?
C9 C10 C11 C14 176.8(6) . . . . ?
C10 C11 C12 C13 4.2(9) . . . . ?
C14 C11 C12 C13 -176.9(6) . . . . ?
C9 C8 C13 C12 -3.4(10) . . . . ?
C5 C8 C13 C12 -178.2(6) . . . . ?
C11 C12 C13 C8 -0.2(10) . . . . ?
C10 C11 C14 O3 168.1(5) . . . . ?
C12 C11 C14 O3 -10.8(8) . . . . ?
C10 C11 C14 O4 -12.5(7) . . . . ?
C12 C11 C14 O4 168.7(5) . . . . ?
O5 C15 C16 C17 -177.4(6) . . . . ?
O6 C15 C16 C17 1.8(8) . . . . ?
O5 C15 C16 C21 2.3(8) . . . . ?
O6 C15 C16 C21 -178.6(5) . . . . ?
C21 C16 C17 C18 0.6(9) . . . . ?
C15 C16 C17 C18 -179.8(6) . . . . ?
C16 C17 C18 C19 -0.2(11) . . . . ?
C16 C17 C18 N5 -178.9(7) . . . . ?
C17 C18 C19 C20 -0.4(10) . . . . ?
N5 C18 C19 C20 178.2(7) . . . . ?
C17 C18 C19 C19 -176.4(6) . . . 2_756 ?
N5 C18 C19 C19 2.2(11) . . . 2_756 ?
C18 C19 C20 C21 0.7(9) . . . . ?
C19 C19 C20 C21 177.0(6) 2_756 . . . ?
C19 C20 C21 C16 -0.4(10) . . . . ?
C17 C16 C21 C20 -0.2(9) . . . . ?
C15 C16 C21 C20 -179.9(5) . . . . ?
N1 C22 C23 C24 -0.7(16) . . . . ?
C22 C23 C24 C25 0.0(16) . . . . ?
C23 C24 C25 C26 -0.5(14) . . . . ?
C24 C25 C26 N1 1.6(12) . . . . ?
N2 C27 C28 C29 1(3) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C31 0.9(17) . . . . ?
C29 C30 C31 N2 -0.4(11) . . . . ?
C23 C22 N1 C26 1.8(12) . . . . ?
C23 C22 N1 Cu1 -174.3(8) . . . . ?
C25 C26 N1 C22 -2.3(10) . . . . ?
C25 C26 N1 Cu1 173.6(5) . . . . ?
C30 C31 N2 C27 0.2(11) . . . . ?
C30 C31 N2 Cu2 -177.8(5) . . . . ?
C28 C27 N2 C31 -0.4(18) . . . . ?
C28 C27 N2 Cu2 177.6(12) . . . . ?
C3 C4 N3 O8 6.2(12) . . . . ?
C5 C4 N3 O8 -173.1(8) . . . . ?
C3 C4 N3 O9 -170.3(10) . . . . ?
C5 C4 N3 O9 10.4(13) . . . . ?
C10 C9 N4 O11 -15.5(17) . . . . ?
C8 C9 N4 O11 166.2(13) . . . . ?
C10 C9 N4 O10 156.7(14) . . . . ?
C8 C9 N4 O10 -21.6(18) . . . . ?
C17 C18 N5 O13 174.5(12) . . . . ?
C19 C18 N5 O13 -4.2(16) . . . . ?
C17 C18 N5 O12 -5.1(13) . . . . ?
C19 C18 N5 O12 176.3(9) . . . . ?
O2 C1 O1 Cu2 -30.0(9) . . . . ?
C2 C1 O1 Cu2 148.0(4) . . . . ?
O3 C14 O4 Cu2 11.9(6) . . . 6_576 ?
C11 C14 O4 Cu2 -167.5(3) . . . 6_576 ?
O6 C15 O5 Cu2 52.0(7) . . . . ?
C16 C15 O5 Cu2 -128.9(4) . . . . ?
O5 C15 O6 Cu1 -21.0(8) . . . . ?
C16 C15 O6 Cu1 159.9(4) . . . . ?
C15 O6 Cu1 O7 -106.1(9) . . . 7_666 ?
C15 O6 Cu1 O7 -44.1(4) . . . . ?
C15 O6 Cu1 N1 119.5(4) . . . . ?
C15 O6 Cu1 Cu1 -53.1(5) . . . 7_666 ?
Cu1 O7 Cu1 O6 -169.93(18) 7_666 . . . ?
Cu2 O7 Cu1 O6 73.84(19) . . . . ?
Cu1 O7 Cu1 O7 0.0 7_666 . . 7_666 ?
Cu2 O7 Cu1 O7 -116.2(2) . . . 7_666 ?
Cu1 O7 Cu1 N1 76.4(6) 7_666 . . . ?
Cu2 O7 Cu1 N1 -39.8(6) . . . . ?
Cu2 O7 Cu1 Cu1 -116.2(2) . . . 7_666 ?
C22 N1 Cu1 O6 -76.0(5) . . . . ?
C26 N1 Cu1 O6 108.1(5) . . . . ?
C22 N1 Cu1 O7 112.1(5) . . . 7_666 ?
C26 N1 Cu1 O7 -63.8(5) . . . 7_666 ?
C22 N1 Cu1 O7 37.6(8) . . . . ?
C26 N1 Cu1 O7 -138.3(6) . . . . ?
C22 N1 Cu1 Cu1 96.7(5) . . . 7_666 ?
C26 N1 Cu1 Cu1 -79.2(5) . . . 7_666 ?
C1 O1 Cu2 O7 30.9(5) . . . . ?
C1 O1 Cu2 N2 -155.4(5) . . . . ?
C1 O1 Cu2 O4 131.8(10) . . . 6_575 ?
C1 O1 Cu2 O5 -60.8(5) . . . . ?
Cu1 O7 Cu2 O1 111.5(2) 7_666 . . . ?
Cu1 O7 Cu2 O1 -142.15(18) . . . . ?
Cu1 O7 Cu2 N2 2.9(18) 7_666 . . . ?
Cu1 O7 Cu2 N2 109.3(17) . . . . ?
Cu1 O7 Cu2 O4 -59.8(2) 7_666 . . 6_575 ?
Cu1 O7 Cu2 O4 46.58(18) . . . 6_575 ?
Cu1 O7 Cu2 O5 -157.7(2) 7_666 . . . ?
Cu1 O7 Cu2 O5 -51.29(18) . . . . ?
C31 N2 Cu2 O1 -70.6(5) . . . . ?
C27 N2 Cu2 O1 111.5(8) . . . . ?
C31 N2 Cu2 O7 38.2(19) . . . . ?
C27 N2 Cu2 O7 -139.7(17) . . . . ?
C31 N2 Cu2 O4 100.9(5) . . . 6_575 ?
C27 N2 Cu2 O4 -77.0(8) . . . 6_575 ?
C31 N2 Cu2 O5 -161.3(4) . . . . ?
C27 N2 Cu2 O5 20.8(8) . . . . ?
C15 O5 Cu2 O1 85.2(4) . . . . ?
C15 O5 Cu2 O7 -8.3(4) . . . . ?
C15 O5 Cu2 N2 173.9(4) . . . . ?
C15 O5 Cu2 O4 -96.8(4) . . . 6_575 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        70.17
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.231
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.121
