# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1517721'
_audit_update_record             
;
2016-11-17 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H64 Cu4 N10 O19'
_chemical_formula_weight         1795.63

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   15.885(5)
_cell_length_b                   14.941(5)
_cell_length_c                   16.117(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.875(5)
_cell_angle_gamma                90
_cell_volume                     3574(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1368
_cell_measurement_theta_min      2.625
_cell_measurement_theta_max      20.725

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.263
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9881
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4573
_reflns_number_gt                3102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4573
_refine_ls_number_parameters     497
_refine_ls_number_restraints     1274
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7128(12) 0.1641(11) 0.2316(10) 0.068(3) Uani 1 1 d . U . . .
H1 H 0.6763 0.1363 0.1795 0.081 Uiso 1 1 calc R U . . .
C2 C 0.6806(11) 0.1803(10) 0.3012(10) 0.066(3) Uani 1 1 d . U . . .
H2 H 0.6211 0.1664 0.2931 0.079 Uiso 1 1 calc R U . . .
C3 C 0.7335(11) 0.2153(10) 0.3788(10) 0.067(2) Uani 1 1 d . U . . .
H3 H 0.7104 0.2241 0.4237 0.080 Uiso 1 1 calc R U . . .
C4 C 0.8242(11) 0.2390(11) 0.3938(10) 0.060(2) Uani 1 1 d . U . . .
C5 C 0.8552(10) 0.2287(10) 0.3222(9) 0.060(2) Uani 1 1 d . U . . .
C6 C 0.7997(10) 0.1900(9) 0.2419(9) 0.060(2) Uani 1 1 d . U . . .
H6 H 0.8212 0.1819 0.1958 0.072 Uiso 1 1 calc R U . . .
C7 C 0.9461(13) 0.2564(12) 0.3372(12) 0.061(2) Uani 1 1 d . U . . .
C8 C 0.9657(11) 0.3007(11) 0.4839(10) 0.068(3) Uani 1 1 d . U . . .
H8 H 1.0016 0.3265 0.5372 0.082 Uiso 1 1 calc R U . . .
C9 C 1.0020(11) 0.2882(10) 0.4155(9) 0.064(3) Uani 1 1 d . U . . .
H9 H 1.0619 0.3014 0.4247 0.077 Uiso 1 1 calc R U . . .
C10 C 0.8799(13) 0.2760(11) 0.4734(11) 0.061(2) Uani 1 1 d . U . . .
C11 C 0.7780(11) 0.3496(11) 0.5377(10) 0.072(3) Uani 1 1 d . U . . .
H11 H 0.7381 0.3759 0.4865 0.087 Uiso 1 1 calc R U . . .
C12 C 0.7773(11) 0.3575(11) 0.6220(10) 0.074(3) Uani 1 1 d . U . . .
H12 H 0.7382 0.3939 0.6381 0.089 Uiso 1 1 calc R U . . .
C13 C 0.8771(13) 0.2677(11) 0.6266(12) 0.062(3) Uani 1 1 d . U . . .
H13 H 0.9209 0.2234 0.6465 0.074 Uiso 1 1 calc R U . . .
C14 C 0.9468(13) 0.2914(10) 0.1853(11) 0.056(3) Uani 1 1 d . U . . .
H14 H 0.8990 0.3316 0.1690 0.067 Uiso 1 1 calc R U . . .
C15 C 1.0551(10) 0.2136(10) 0.1825(9) 0.058(3) Uani 1 1 d . U . . .
H15 H 1.0995 0.1900 0.1638 0.070 Uiso 1 1 calc R U . . .
C16 C 1.0459(10) 0.1952(10) 0.2615(9) 0.064(3) Uani 1 1 d . U . . .
H16 H 1.0796 0.1548 0.3043 0.077 Uiso 1 1 calc R U . . .
C17 C 0.7995(11) 0.1656(10) -0.0852(11) 0.036(2) Uani 1 1 d . U . . .
C18 C 0.7402(10) 0.0920(9) -0.0784(10) 0.036(2) Uani 1 1 d . U . . .
C19 C 0.6613(8) 0.0798(8) -0.1520(8) 0.041(2) Uani 1 1 d . U . . .
H19 H 0.6523 0.1125 -0.2036 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5943(9) 0.0174(8) -0.1486(8) 0.040(2) Uani 1 1 d . U . . .
H20 H 0.5424 0.0100 -0.1984 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6047(10) -0.0311(8) -0.0751(9) 0.034(2) Uani 1 1 d . U . . .
C22 C 0.6879(8) -0.0238(7) 0.0027(8) 0.039(2) Uani 1 1 d . U . . .
C23 C 0.7552(8) 0.0381(7) -0.0013(7) 0.0350(19) Uani 1 1 d . U . . .
C24 C 0.8374(8) 0.0437(8) 0.0739(8) 0.041(2) Uani 1 1 d . U . . .
H24 H 0.8817 0.0841 0.0734 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8512(9) -0.0093(8) 0.1456(8) 0.046(2) Uani 1 1 d . U . . .
H25 H 0.9055 -0.0056 0.1931 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7852(8) -0.0696(8) 0.1498(8) 0.044(2) Uani 1 1 d . U . . .
H26 H 0.7951 -0.1040 0.2004 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7077(8) -0.0773(8) 0.0802(7) 0.041(2) Uani 1 1 d . U . . .
H27 H 0.6654 -0.1192 0.0829 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7859(10) 0.4028(9) -0.1034(10) 0.035(2) Uani 1 1 d . U . . .
C29 C 0.7062(10) 0.4617(9) -0.1063(9) 0.036(2) Uani 1 1 d . U . . .
C30 C 0.6791(8) 0.5254(8) -0.1717(8) 0.036(2) Uani 1 1 d . U . . .
H30 H 0.7058 0.5277 -0.2145 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6117(8) 0.5872(8) -0.1750(8) 0.036(2) Uani 1 1 d . U . . .
H31 H 0.5927 0.6286 -0.2211 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5737(10) 0.5873(9) -0.1112(10) 0.033(2) Uani 1 1 d . U . . .
C33 C 0.5953(8) 0.5160(7) -0.0457(8) 0.036(2) Uani 1 1 d . U . . .
C34 C 0.6647(8) 0.4545(8) -0.0431(8) 0.036(2) Uani 1 1 d . U . . .
C35 C 0.6830(8) 0.3833(8) 0.0190(8) 0.040(2) Uani 1 1 d . U . . .
H35 H 0.7253 0.3401 0.0195 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6406(9) 0.3773(9) 0.0766(9) 0.048(3) Uani 1 1 d . U . . .
H36 H 0.6568 0.3327 0.1197 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5704(9) 0.4386(9) 0.0732(8) 0.046(2) Uani 1 1 d . U . . .
H37 H 0.5398 0.4327 0.1125 0.055 Uiso 1 1 calc R U . . .
C38 C 0.5489(8) 0.5046(8) 0.0131(8) 0.040(2) Uani 1 1 d . U . . .
H38 H 0.5024 0.5436 0.0102 0.048 Uiso 1 1 calc R U . . .
C39 C 1.0119(11) 0.1628(10) -0.1089(11) 0.035(2) Uani 1 1 d . U . . .
C40 C 1.0317(10) 0.4047(9) -0.0772(10) 0.035(2) Uani 1 1 d . U . . .
N1 N 0.8416(10) 0.3049(8) 0.6788(9) 0.042(3) Uani 1 1 d . . . . .
N2 N 0.8481(11) 0.2958(9) 0.5438(9) 0.070(5) Uani 1 1 d . . . . .
N3 N 0.9766(9) 0.2487(9) 0.2652(8) 0.056(4) Uani 1 1 d . . . . .
N4 N 0.9900(9) 0.2715(8) 0.1350(9) 0.042(3) Uani 1 1 d . . . . .
O1 O 0.8449(8) 0.2031(7) -0.0133(7) 0.0459(19) Uani 1 1 d . U . . .
O2 O 0.7988(8) 0.1885(7) -0.1623(7) 0.0421(19) Uani 1 1 d . U . . .
O3 O 1.0127(8) 0.1923(7) -0.0382(7) 0.044(2) Uani 1 1 d . U . . .
O4 O 0.9614(8) 0.1929(7) -0.1831(7) 0.044(2) Uani 1 1 d . U . . .
O5 O 0.8434(7) 0.3861(7) -0.0288(7) 0.0435(18) Uani 1 1 d . U . . .
O6 O 0.7865(7) 0.3744(7) -0.1768(7) 0.0397(18) Uani 1 1 d . U . . .
O7 O 1.0243(7) 0.3807(7) -0.0062(7) 0.044(2) Uani 1 1 d . U . . .
O8 O 0.9787(7) 0.3781(7) -0.1527(6) 0.042(2) Uani 1 1 d . U . . .
Cu1 Cu 0.87353(7) 0.28641(9) -0.18856(7) 0.0241(5) Uani 1 1 d . . . . .
Cu2 Cu 0.93931(8) 0.29042(9) -0.00509(8) 0.0273(5) Uani 1 1 d . . . . .
O1W O 0.9899(15) 0.4785(14) 0.6156(13) 0.077(4) Uani 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.39(2) . ?
C1 C2 1.41(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.34(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.42(2) . ?
C3 H3 0.9300 . ?
C4 C10 1.39(2) . ?
C4 C5 1.41(2) . ?
C5 C6 1.404(19) . ?
C5 C7 1.44(2) . ?
C6 H6 0.9300 . ?
C7 C9 1.34(2) . ?
C7 N3 1.41(2) . ?
C8 C10 1.36(2) . ?
C8 C9 1.43(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N2 1.43(2) . ?
C11 N2 1.35(2) . ?
C11 C12 1.37(2) . ?
C11 H11 0.9300 . ?
C12 N1 1.353(18) . ?
C12 H12 0.9300 . ?
C13 N1 1.29(2) . ?
C13 N2 1.31(2) . ?
C13 H13 0.9300 . ?
C14 N4 1.27(2) . ?
C14 N3 1.36(2) . ?
C14 H14 0.9300 . ?
C15 N4 1.356(17) . ?
C15 C16 1.359(19) . ?
C15 H15 0.9300 . ?
C16 N3 1.380(18) . ?
C16 H16 0.9300 . ?
C17 O1 1.258(17) . ?
C17 O2 1.285(18) . ?
C17 C18 1.476(19) . ?
C18 C19 1.397(18) . ?
C18 C23 1.427(17) . ?
C19 C20 1.430(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.349(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.467(17) . ?
C21 C40 1.495(19) 3_445 ?
C22 C27 1.422(15) . ?
C22 C23 1.431(15) . ?
C23 C24 1.434(15) . ?
C24 C25 1.352(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.342(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O5 1.248(16) . ?
C28 O6 1.260(17) . ?
C28 C29 1.53(2) . ?
C29 C30 1.371(16) . ?
C29 C34 1.400(19) . ?
C30 C31 1.400(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.451(17) . ?
C32 C39 1.505(19) 3_455 ?
C33 C38 1.402(17) . ?
C33 C34 1.424(16) . ?
C34 C35 1.418(16) . ?
C35 C36 1.330(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.427(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.339(17) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 O3 1.218(17) . ?
C39 O4 1.262(17) . ?
C39 C32 1.505(19) 3_545 ?
C40 O7 1.245(17) . ?
C40 O8 1.272(16) . ?
C40 C21 1.495(19) 3 ?
N1 Cu1 2.032(14) 1_556 ?
N4 Cu2 2.129(13) . ?
O1 Cu2 1.956(11) . ?
O2 Cu1 2.021(11) . ?
O3 Cu2 2.058(11) . ?
O4 Cu1 1.955(11) . ?
O5 Cu2 2.024(10) . ?
O6 Cu1 1.965(11) . ?
O7 Cu2 1.912(10) . ?
O8 Cu1 2.077(10) . ?
Cu1 N1 2.032(14) 1_554 ?
Cu1 Cu2 2.7636(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
C6 C1 C2 119.0(15) . . ?
C6 C1 H1 120.5 . . ?
C2 C1 H1 120.5 . . ?
C3 C2 C1 121.7(17) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 121.2(15) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C10 C4 C3 122.1(16) . . ?
C10 C4 C5 120.2(17) . . ?
C3 C4 C5 117.5(14) . . ?
C6 C5 C4 120.6(15) . . ?
C6 C5 C7 122.4(14) . . ?
C4 C5 C7 116.9(15) . . ?
C1 C6 C5 119.9(14) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C9 C7 N3 119.6(18) . . ?
C9 C7 C5 123.2(17) . . ?
N3 C7 C5 117.2(15) . . ?
C10 C8 C9 122.0(16) . . ?
C10 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C7 C9 C8 117.2(17) . . ?
C7 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C8 C10 C4 120.2(17) . . ?
C8 C10 N2 117.8(16) . . ?
C4 C10 N2 121.8(17) . . ?
N2 C11 C12 106.1(13) . . ?
N2 C11 H11 126.9 . . ?
C12 C11 H11 126.9 . . ?
N1 C12 C11 110.5(15) . . ?
N1 C12 H12 124.7 . . ?
C11 C12 H12 124.7 . . ?
N1 C13 N2 116.4(15) . . ?
N1 C13 H13 121.8 . . ?
N2 C13 H13 121.8 . . ?
N4 C14 N3 114.2(15) . . ?
N4 C14 H14 122.9 . . ?
N3 C14 H14 122.9 . . ?
N4 C15 C16 110.0(14) . . ?
N4 C15 H15 125.0 . . ?
C16 C15 H15 125.0 . . ?
C15 C16 N3 106.1(13) . . ?
C15 C16 H16 126.9 . . ?
N3 C16 H16 126.9 . . ?
O1 C17 O2 125.1(15) . . ?
O1 C17 C18 115.8(14) . . ?
O2 C17 C18 119.0(14) . . ?
C19 C18 C23 119.1(12) . . ?
C19 C18 C17 115.9(13) . . ?
C23 C18 C17 124.9(12) . . ?
C18 C19 C20 120.5(11) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 121.6(11) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 120.1(12) . . ?
C20 C21 C40 118.3(12) . 3_445 ?
C22 C21 C40 121.6(12) . 3_445 ?
C27 C22 C23 117.9(10) . . ?
C27 C22 C21 123.9(11) . . ?
C23 C22 C21 118.0(10) . . ?
C18 C23 C22 120.5(11) . . ?
C18 C23 C24 121.5(11) . . ?
C22 C23 C24 118.0(10) . . ?
C25 C24 C23 120.6(11) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.4(11) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 119.6(12) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C22 122.3(12) . . ?
C26 C27 H27 118.8 . . ?
C22 C27 H27 118.8 . . ?
O5 C28 O6 126.0(15) . . ?
O5 C28 C29 117.3(13) . . ?
O6 C28 C29 116.7(13) . . ?
C30 C29 C34 120.8(13) . . ?
C30 C29 C28 116.9(13) . . ?
C34 C29 C28 122.2(12) . . ?
C29 C30 C31 120.8(12) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 120.7(11) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.5(12) . . ?
C31 C32 C39 119.1(12) . 3_455 ?
C33 C32 C39 121.3(13) . 3_455 ?
C38 C33 C34 119.3(11) . . ?
C38 C33 C32 122.3(11) . . ?
C34 C33 C32 118.4(11) . . ?
C29 C34 C35 122.7(12) . . ?
C29 C34 C33 119.2(11) . . ?
C35 C34 C33 117.8(11) . . ?
C36 C35 C34 121.1(12) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 120.7(12) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 119.7(13) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C33 121.2(12) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
O3 C39 O4 123.3(16) . . ?
O3 C39 C32 120.3(14) . 3_545 ?
O4 C39 C32 116.3(14) . 3_545 ?
O7 C40 O8 122.8(15) . . ?
O7 C40 C21 119.3(13) . 3 ?
O8 C40 C21 117.8(13) . 3 ?
C13 N1 C12 102.0(14) . . ?
C13 N1 Cu1 128.5(12) . 1_556 ?
C12 N1 Cu1 129.5(11) . 1_556 ?
C13 N2 C11 104.3(14) . . ?
C13 N2 C10 130.1(15) . . ?
C11 N2 C10 125.6(13) . . ?
C14 N3 C16 104.0(13) . . ?
C14 N3 C7 129.4(15) . . ?
C16 N3 C7 126.6(13) . . ?
C14 N4 C15 105.4(13) . . ?
C14 N4 Cu2 124.1(12) . . ?
C15 N4 Cu2 127.4(10) . . ?
C17 O1 Cu2 122.3(11) . . ?
C17 O2 Cu1 126.4(10) . . ?
C39 O3 Cu2 133.0(11) . . ?
C39 O4 Cu1 120.0(11) . . ?
C28 O5 Cu2 124.5(10) . . ?
C28 O6 Cu1 123.9(10) . . ?
C40 O7 Cu2 120.7(10) . . ?
C40 O8 Cu1 131.7(10) . . ?
O4 Cu1 O6 171.7(5) . . ?
O4 Cu1 O2 86.4(4) . . ?
O6 Cu1 O2 88.7(5) . . ?
O4 Cu1 N1 92.9(5) . 1_554 ?
O6 Cu1 N1 95.2(5) . 1_554 ?
O2 Cu1 N1 112.0(5) . 1_554 ?
O4 Cu1 O8 88.2(5) . . ?
O6 Cu1 O8 93.2(4) . . ?
O2 Cu1 O8 153.3(4) . . ?
N1 Cu1 O8 94.4(5) 1_554 . ?
O4 Cu1 Cu2 88.6(3) . . ?
O6 Cu1 Cu2 83.9(3) . . ?
O2 Cu1 Cu2 79.5(3) . . ?
N1 Cu1 Cu2 168.5(4) 1_554 . ?
O8 Cu1 Cu2 74.2(3) . . ?
O7 Cu2 O1 174.9(5) . . ?
O7 Cu2 O5 89.2(4) . . ?
O1 Cu2 O5 87.2(5) . . ?
O7 Cu2 O3 91.9(5) . . ?
O1 Cu2 O3 89.9(4) . . ?
O5 Cu2 O3 155.8(4) . . ?
O7 Cu2 N4 95.9(5) . . ?
O1 Cu2 N4 88.5(5) . . ?
O5 Cu2 N4 105.6(5) . . ?
O3 Cu2 N4 98.4(5) . . ?
O7 Cu2 Cu1 90.3(3) . . ?
O1 Cu2 Cu1 85.7(3) . . ?
O5 Cu2 Cu1 80.8(3) . . ?
O3 Cu2 Cu1 74.9(3) . . ?
N4 Cu2 Cu1 171.1(3) . . ?

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
C6 C1 C2 C3 -4(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C10 179.5(15) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C10 C4 C5 C6 179.0(14) . . . . ?
C3 C4 C5 C6 -5(2) . . . . ?
C10 C4 C5 C7 1(2) . . . . ?
C3 C4 C5 C7 177.6(14) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
C7 C5 C6 C1 179.5(15) . . . . ?
C6 C5 C7 C9 -175.5(14) . . . . ?
C4 C5 C7 C9 2(2) . . . . ?
C6 C5 C7 N3 4(2) . . . . ?
C4 C5 C7 N3 -178.2(14) . . . . ?
N3 C7 C9 C8 175.5(14) . . . . ?
C5 C7 C9 C8 -5(2) . . . . ?
C10 C8 C9 C7 4(2) . . . . ?
C9 C8 C10 C4 -1(3) . . . . ?
C9 C8 C10 N2 -176.6(13) . . . . ?
C3 C4 C10 C8 -177.8(15) . . . . ?
C5 C4 C10 C8 -2(2) . . . . ?
C3 C4 C10 N2 -3(2) . . . . ?
C5 C4 C10 N2 173.6(14) . . . . ?
N2 C11 C12 N1 -4(2) . . . . ?
N4 C15 C16 N3 -4.3(18) . . . . ?
O1 C17 C18 C19 149.4(14) . . . . ?
O2 C17 C18 C19 -28(2) . . . . ?
O1 C17 C18 C23 -26(2) . . . . ?
O2 C17 C18 C23 156.0(14) . . . . ?
C23 C18 C19 C20 3(2) . . . . ?
C17 C18 C19 C20 -172.9(13) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C19 C20 C21 C40 -179.7(12) . . . 3_445 ?
C20 C21 C22 C27 -174.8(13) . . . . ?
C40 C21 C22 C27 2(2) 3_445 . . . ?
C20 C21 C22 C23 2.2(19) . . . . ?
C40 C21 C22 C23 178.8(12) 3_445 . . . ?
C19 C18 C23 C22 -3.9(19) . . . . ?
C17 C18 C23 C22 171.9(13) . . . . ?
C19 C18 C23 C24 175.9(13) . . . . ?
C17 C18 C23 C24 -8(2) . . . . ?
C27 C22 C23 C18 178.4(12) . . . . ?
C21 C22 C23 C18 1.3(18) . . . . ?
C27 C22 C23 C24 -1.4(17) . . . . ?
C21 C22 C23 C24 -178.6(12) . . . . ?
C18 C23 C24 C25 -178.7(13) . . . . ?
C22 C23 C24 C25 1.2(18) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C25 C26 C27 C22 -2(2) . . . . ?
C23 C22 C27 C26 2.2(19) . . . . ?
C21 C22 C27 C26 179.1(14) . . . . ?
O5 C28 C29 C30 138.4(14) . . . . ?
O6 C28 C29 C30 -42.6(19) . . . . ?
O5 C28 C29 C34 -39(2) . . . . ?
O6 C28 C29 C34 140.2(14) . . . . ?
C34 C29 C30 C31 3(2) . . . . ?
C28 C29 C30 C31 -174.7(11) . . . . ?
C29 C30 C31 C32 2(2) . . . . ?
C30 C31 C32 C33 -8(2) . . . . ?
C30 C31 C32 C39 170.9(11) . . . 3_455 ?
C31 C32 C33 C38 -170.3(13) . . . . ?
C39 C32 C33 C38 11(2) 3_455 . . . ?
C31 C32 C33 C34 8(2) . . . . ?
C39 C32 C33 C34 -170.4(12) 3_455 . . . ?
C30 C29 C34 C35 172.3(12) . . . . ?
C28 C29 C34 C35 -11(2) . . . . ?
C30 C29 C34 C33 -2(2) . . . . ?
C28 C29 C34 C33 175.3(11) . . . . ?
C38 C33 C34 C29 175.1(12) . . . . ?
C32 C33 C34 C29 -3.4(18) . . . . ?
C38 C33 C34 C35 0.7(17) . . . . ?
C32 C33 C34 C35 -177.8(12) . . . . ?
C29 C34 C35 C36 -178.2(13) . . . . ?
C33 C34 C35 C36 -4.1(18) . . . . ?
C34 C35 C36 C37 5(2) . . . . ?
C35 C36 C37 C38 -2(2) . . . . ?
C36 C37 C38 C33 -1(2) . . . . ?
C34 C33 C38 C37 1.9(19) . . . . ?
C32 C33 C38 C37 -179.6(13) . . . . ?
N2 C13 N1 C12 5(2) . . . . ?
N2 C13 N1 Cu1 -175.6(13) . . . 1_556 ?
C11 C12 N1 C13 0(2) . . . . ?
C11 C12 N1 Cu1 -179.4(12) . . . 1_556 ?
N1 C13 N2 C11 -8(2) . . . . ?
N1 C13 N2 C10 172.3(18) . . . . ?
C12 C11 N2 C13 7(2) . . . . ?
C12 C11 N2 C10 -173.4(17) . . . . ?
C8 C10 N2 C13 -62(3) . . . . ?
C4 C10 N2 C13 122(2) . . . . ?
C8 C10 N2 C11 118(2) . . . . ?
C4 C10 N2 C11 -57(3) . . . . ?
N4 C14 N3 C16 -1.0(19) . . . . ?
N4 C14 N3 C7 178.3(18) . . . . ?
C15 C16 N3 C14 3.2(17) . . . . ?
C15 C16 N3 C7 -176.2(16) . . . . ?
C9 C7 N3 C14 -117(2) . . . . ?
C5 C7 N3 C14 64(2) . . . . ?
C9 C7 N3 C16 63(2) . . . . ?
C5 C7 N3 C16 -116.9(18) . . . . ?
N3 C14 N4 C15 -1.6(19) . . . . ?
N3 C14 N4 Cu2 159.6(11) . . . . ?
C16 C15 N4 C14 3.7(18) . . . . ?
C16 C15 N4 Cu2 -156.7(11) . . . . ?
O2 C17 O1 Cu2 -11(2) . . . . ?
C18 C17 O1 Cu2 171.5(9) . . . . ?
O1 C17 O2 Cu1 3(2) . . . . ?
C18 C17 O2 Cu1 -179.9(9) . . . . ?
O4 C39 O3 Cu2 2(3) . . . . ?
C32 C39 O3 Cu2 -178.3(10) 3_545 . . . ?
O3 C39 O4 Cu1 -4(2) . . . . ?
C32 C39 O4 Cu1 176.6(9) 3_545 . . . ?
O6 C28 O5 Cu2 -12(2) . . . . ?
C29 C28 O5 Cu2 166.5(9) . . . . ?
O5 C28 O6 Cu1 6(2) . . . . ?
C29 C28 O6 Cu1 -172.4(9) . . . . ?
O8 C40 O7 Cu2 7(2) . . . . ?
C21 C40 O7 Cu2 -174.1(9) 3 . . . ?
O7 C40 O8 Cu1 -5(2) . . . . ?
C21 C40 O8 Cu1 176.6(9) 3 . . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.089

