# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1882306'
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2020-11-15 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         'C72 H76 Cu3 N28 O14, 2(N O3), 2.96(H2 O)'
_chemical_formula_sum            'C72 H81.94 Cu3 N30 O22.97'
_chemical_formula_weight         1925.75

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

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

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

_cell_length_a                   9.0707(5)
_cell_length_b                   12.9246(6)
_cell_length_c                   18.4560(9)
_cell_angle_alpha                82.010(2)
_cell_angle_beta                 84.977(2)
_cell_angle_gamma                72.605(2)
_cell_volume                     2042.27(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5086
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      25.17

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             995
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.869
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17865
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.937
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7403
_reflns_number_gt                5086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+2.0345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7403
_refine_ls_number_parameters     665
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7056(4) 0.4505(3) 0.01460(19) 0.0177(8) Uani 1 1 d . . . . .
C2 C 0.7559(4) 0.3549(3) -0.0182(2) 0.0206(9) Uani 1 1 d . . . . .
H2 H 0.7487 0.2883 0.0088 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8170(4) 0.3550(3) -0.0902(2) 0.0201(9) Uani 1 1 d . . . . .
C4 C 0.8290(4) 0.4516(3) -0.1287(2) 0.0193(8) Uani 1 1 d . . . . .
H4 H 0.8709 0.4521 -0.1777 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7808(4) 0.5483(3) -0.09697(19) 0.0187(8) Uani 1 1 d . . . . .
C6 C 0.7190(4) 0.5479(3) -0.0251(2) 0.0197(8) Uani 1 1 d . . . . .
H6 H 0.6861 0.6137 -0.0031 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6267(4) 0.4494(3) 0.09011(19) 0.0205(9) Uani 1 1 d . . . . .
H7A H 0.5357 0.5148 0.0907 0.025 Uiso 1 1 calc R U . . .
H7B H 0.5886 0.3843 0.1000 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7637(4) 0.3675(3) 0.20509(19) 0.0197(9) Uani 1 1 d . . . . .
H8 H 0.7411 0.2997 0.2081 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7760(4) 0.5318(3) 0.1654(2) 0.0219(9) Uani 1 1 d . . . . .
H9 H 0.7654 0.6001 0.1363 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8434(4) 0.4991(3) 0.23068(19) 0.0190(8) Uani 1 1 d . . . . .
H10 H 0.8883 0.5410 0.2555 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8585(5) 0.2520(3) -0.1271(2) 0.0265(9) Uani 1 1 d . . . . .
H11A H 0.8827 0.2689 -0.1800 0.032 Uiso 1 1 calc R U . . .
H11B H 0.9511 0.1984 -0.1054 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7212(5) 0.1184(3) -0.0703(2) 0.0226(9) Uani 1 1 d . . . . .
H12 H 0.8064 0.0687 -0.0456 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5815(5) 0.2582(3) -0.1414(2) 0.0283(10) Uani 1 1 d . . . . .
H13 H 0.5508 0.3230 -0.1746 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4900(5) 0.1982(3) -0.1077(2) 0.0266(9) Uani 1 1 d . . . . .
H14 H 0.3823 0.2138 -0.1137 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7859(5) 0.6523(3) -0.1451(2) 0.0246(9) Uani 1 1 d . . . . .
H15A H 0.8843 0.6380 -0.1751 0.030 Uiso 1 1 calc R U . . .
H15B H 0.7001 0.6736 -0.1789 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6405(4) 0.8163(3) -0.0850(2) 0.0214(9) Uani 1 1 d . . . . .
H16 H 0.5419 0.8222 -0.1017 0.026 Uiso 1 1 calc R U . . .
C17 C 0.8891(5) 0.7602(3) -0.0693(3) 0.0348(11) Uani 1 1 d . . . . .
H17 H 0.9958 0.7207 -0.0722 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8229(4) 0.8449(3) -0.0304(3) 0.0341(11) Uani 1 1 d . . . . .
H18 H 0.8758 0.8754 -0.0008 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5175(4) 0.7703(3) 0.4066(2) 0.0223(9) Uani 1 1 d . . . . .
C20 C 0.4454(4) 0.8222(3) 0.3424(2) 0.0242(9) Uani 1 1 d . . . . .
H20 H 0.3814 0.7900 0.3207 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4664(4) 0.9211(3) 0.3096(2) 0.0254(10) Uani 1 1 d . . . . .
C22 C 0.5595(4) 0.9670(3) 0.3421(2) 0.0264(10) Uani 1 1 d . . . . .
H22 H 0.5753 1.0337 0.3194 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6308(4) 0.9182(3) 0.4073(2) 0.0240(9) Uani 1 1 d . . . . .
C24 C 0.6086(4) 0.8189(3) 0.4386(2) 0.0248(9) Uani 1 1 d . . . . .
H24 H 0.6568 0.7839 0.4828 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4915(4) 0.6644(3) 0.4432(2) 0.0256(9) Uani 1 1 d . . . . .
H25A H 0.4548 0.6734 0.4947 0.031 Uiso 1 1 calc R U . . .
H25B H 0.4086 0.6499 0.4183 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6702(4) 0.4997(3) 0.3915(2) 0.0201(9) Uani 1 1 d . . . . .
H26 H 0.6122 0.5045 0.3501 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7416(4) 0.5362(3) 0.4926(2) 0.0274(10) Uani 1 1 d . . . . .
H27 H 0.7447 0.5696 0.5349 0.033 Uiso 1 1 calc R U . . .
C28 C 0.8468(4) 0.4471(3) 0.4703(2) 0.0231(9) Uani 1 1 d . . . . .
H28 H 0.9378 0.4065 0.4949 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3898(4) 0.9775(3) 0.2393(2) 0.0314(11) Uani 1 1 d . . . . .
H29A H 0.4499 1.0252 0.2132 0.038 Uiso 1 1 calc R U . . .
H29B H 0.3904 0.9219 0.2073 0.038 Uiso 1 1 calc R U . . .
C30 C 0.1870(4) 1.1423(3) 0.27805(19) 0.0213(9) Uani 1 1 d . . . . .
H30 H 0.2571 1.1810 0.2860 0.026 Uiso 1 1 calc R U . . .
C31 C 0.0969(5) 1.0154(3) 0.2490(2) 0.0310(10) Uani 1 1 d . . . . .
H31 H 0.0897 0.9502 0.2333 0.037 Uiso 1 1 calc R U . . .
C32 C -0.0212(5) 1.0980(3) 0.2714(2) 0.0271(9) Uani 1 1 d . . . . .
H32 H -0.1273 1.1005 0.2741 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7180(5) 0.9773(3) 0.4438(2) 0.0331(11) Uani 1 1 d . . . . .
H33A H 0.7455 1.0326 0.4069 0.040 Uiso 1 1 calc R U . . .
H33B H 0.6484 1.0166 0.4819 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8682(4) 0.8514(3) 0.5451(2) 0.0256(9) Uani 1 1 d . . . . .
H34 H 0.7808 0.8512 0.5774 0.031 Uiso 1 1 calc R U . . .
C35 C 1.0082(5) 0.8878(3) 0.4492(2) 0.0313(10) Uani 1 1 d . . . . .
H35 H 1.0400 0.9161 0.4021 0.038 Uiso 1 1 calc R U . . .
C36 C 1.1008(5) 0.8209(3) 0.5001(2) 0.0279(10) Uani 1 1 d . . . . .
H36 H 1.2104 0.7943 0.4951 0.034 Uiso 1 1 calc R U . . .
Cu1 Cu 0.92067(5) 0.30363(4) 0.34706(2) 0.01830(13) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 0.0000 0.0000 0.02319(18) Uani 1 2 d S . P . .
N1 N 0.7684(4) 0.0540(3) 0.10444(19) 0.0320(9) Uani 1 1 d . . . . .
N2 N 0.5315(4) 0.2504(3) 0.34073(19) 0.0264(8) Uani 1 1 d . . . . .
N4 N 0.8362(3) 0.3946(2) 0.25521(16) 0.0178(7) Uani 1 1 d . . . . .
N5 N 0.7259(3) 0.4478(2) 0.14921(16) 0.0181(7) Uani 1 1 d . . . . .
N6 N 0.5782(3) 0.1108(2) -0.06333(17) 0.0227(8) Uani 1 1 d . . . . .
N7 N 0.7290(4) 0.2060(2) -0.11743(17) 0.0242(8) Uani 1 1 d . . . . .
N8 N 0.6669(3) 0.8798(2) -0.04056(18) 0.0215(8) Uani 1 1 d . . . . .
N9 N 0.7734(3) 0.7422(2) -0.10341(17) 0.0218(8) Uani 1 1 d . . . . .
N10 N 0.8022(3) 0.4236(2) 0.40657(16) 0.0187(7) Uani 1 1 d . . . . .
N11 N 0.6292(3) 0.5692(2) 0.44240(16) 0.0188(7) Uani 1 1 d . . . . .
N12 N 0.0350(3) 1.1781(2) 0.28984(16) 0.0208(7) Uani 1 1 d . . . . .
N13 N 0.2286(4) 1.0440(2) 0.25331(16) 0.0216(7) Uani 1 1 d . . . . .
N14 N 1.0111(3) 0.7972(2) 0.56098(16) 0.0200(7) Uani 1 1 d . . . . .
N15 N 0.8600(3) 0.9071(2) 0.47798(17) 0.0227(7) Uani 1 1 d . . . . .
O1 O 0.6761(3) -0.0027(2) 0.10715(18) 0.0421(8) Uani 1 1 d . . . . .
O2 O 0.7208(4) 0.1510(2) 0.11637(19) 0.0480(9) Uani 1 1 d . . . . .
O3 O 0.9056(3) 0.0140(3) 0.0851(2) 0.0528(10) Uani 1 1 d . . . . .
O4 O 0.6652(3) 0.2320(3) 0.3579(2) 0.0495(9) Uani 1 1 d . . . . .
O5 O 0.4246(4) 0.2576(3) 0.38717(19) 0.0696(12) Uani 1 1 d . . . . .
O6 O 0.5013(4) 0.2571(4) 0.27550(19) 0.0699(12) Uani 1 1 d . . . . .
O10 O 1.1315(3) 0.3734(3) 0.33616(19) 0.0379(8) Uani 1 1 d D . . . .
H10A H 1.124(5) 0.4367(19) 0.339(3) 0.045 Uiso 1 1 d D U . . .
H10B H 1.218(3) 0.341(3) 0.349(2) 0.045 Uiso 1 1 d D U . . .
O11 O 0.8013(5) 0.7773(4) 0.2025(3) 0.076(2) Uani 0.822(10) 1 d . . P . .
H11C H 0.7694 0.8395 0.1776 0.091 Uiso 0.822(10) 1 d R U P . .
H11D H 0.8579 0.7823 0.2354 0.091 Uiso 0.822(10) 1 d R U P . .
O12 O 0.4348(5) 0.5170(4) 0.2577(3) 0.0464(14) Uani 0.660(3) 1 d . . P . .
H12C H 0.4458 0.4488 0.2645 0.056 Uiso 0.660(3) 1 d R U P C .
H12D H 0.3509 0.5495 0.2798 0.056 Uiso 0.660(3) 1 d R U P . .
N3 N 0.0664(10) 0.6707(8) 0.3296(6) 0.027(2) Uani 0.431(3) 1 d D U P A 1
O7 O 0.1096(12) 0.7544(7) 0.3062(7) 0.045(3) Uani 0.431(3) 1 d D U P A 1
O8 O 0.1548(13) 0.5779(7) 0.3372(8) 0.069(3) Uani 0.431(3) 1 d D U P A 1
O9 O -0.0761(9) 0.6875(9) 0.3433(6) 0.075(3) Uani 0.431(3) 1 d D U P A 1
N3A N 0.066(2) 0.6847(14) 0.3267(14) 0.048(5) Uani 0.229(3) 1 d D U P B 2
O7A O 0.004(2) 0.6099(13) 0.3444(11) 0.055(4) Uani 0.229(3) 1 d D U P B 2
O8A O -0.019(2) 0.7816(10) 0.3092(9) 0.057(4) Uani 0.229(3) 1 d D U P B 2
O9A O 0.2098(19) 0.6622(18) 0.3250(17) 0.081(6) Uani 0.229(3) 1 d D U P B 2
N3Z N 0.1977(16) 0.6232(11) 0.3179(10) 0.066(4) Uani 0.340(3) 1 d D U P C 3
O7Z O 0.0798(16) 0.5918(12) 0.3184(9) 0.057(4) Uani 0.340(3) 1 d D U P C 3
O8Z O 0.1806(19) 0.7249(11) 0.3074(13) 0.078(5) Uani 0.340(3) 1 d D U P C 3
O9Z O 0.3230(13) 0.5560(11) 0.3150(8) 0.094(4) Uani 0.340(3) 1 d D U P C 3


_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 C2 1.387(5) . ?
C1 C6 1.399(5) . ?
C1 C7 1.510(5) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(5) . ?
C3 C11 1.513(5) . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(5) . ?
C5 C15 1.515(5) . ?
C6 H6 0.9500 . ?
C7 N5 1.468(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.322(5) . ?
C8 N5 1.346(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.356(5) . ?
C9 N5 1.372(5) . ?
C9 H9 0.9500 . ?
C10 N4 1.381(4) . ?
C10 H10 0.9500 . ?
C11 N7 1.454(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N6 1.323(5) . ?
C12 N7 1.344(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.356(5) . ?
C13 N7 1.386(5) . ?
C13 H13 0.9500 . ?
C14 N6 1.380(5) . ?
C14 H14 0.9500 . ?
C15 N9 1.453(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N8 1.319(5) . ?
C16 N9 1.347(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.351(6) . ?
C17 N9 1.362(5) . ?
C17 H17 0.9500 . ?
C18 N8 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C24 1.388(6) . ?
C19 C20 1.391(5) . ?
C19 C25 1.515(5) . ?
C20 C21 1.395(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(6) . ?
C21 C29 1.514(5) . ?
C22 C23 1.395(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(5) . ?
C23 C33 1.503(6) . ?
C24 H24 0.9500 . ?
C25 N11 1.469(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N10 1.326(4) . ?
C26 N11 1.342(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.346(5) . ?
C27 N11 1.369(5) . ?
C27 H27 0.9500 . ?
C28 N10 1.377(5) . ?
C28 H28 0.9500 . ?
C29 N13 1.480(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N12 1.325(4) . ?
C30 N13 1.346(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.350(5) . ?
C31 N13 1.364(5) . ?
C31 H31 0.9500 . ?
C32 N12 1.375(5) . ?
C32 H32 0.9500 . ?
C33 N15 1.471(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N14 1.313(5) . ?
C34 N15 1.339(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.347(5) . ?
C35 N15 1.365(5) . ?
C35 H35 0.9500 . ?
C36 N14 1.383(5) . ?
C36 H36 0.9500 . ?
Cu1 N4 1.995(3) . ?
Cu1 N10 2.009(3) . ?
Cu1 N14 2.012(3) 2_766 ?
Cu1 N12 2.025(3) 1_645 ?
Cu1 O10 2.329(3) . ?
Cu2 N6 1.979(3) 2_655 ?
Cu2 N6 1.979(3) . ?
Cu2 N8 1.996(3) 2_665 ?
Cu2 N8 1.996(3) 1_545 ?
N1 O3 1.239(4) . ?
N1 O2 1.242(4) . ?
N1 O1 1.260(4) . ?
N2 O4 1.225(4) . ?
N2 O5 1.228(4) . ?
N2 O6 1.244(5) . ?
N8 Cu2 1.996(3) 1_565 ?
N12 Cu1 2.025(3) 1_465 ?
N14 Cu1 2.012(3) 2_766 ?
O10 H10A 0.811(19) . ?
O10 H10B 0.809(19) . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8500 . ?
O12 O9Z 1.433(13) . ?
O12 H12C 0.8500 . ?
O12 H12D 0.8500 . ?
N3 O8 1.224(10) . ?
N3 O9 1.254(10) . ?
N3 O7 1.267(10) . ?
N3A O7A 1.245(13) . ?
N3A O9A 1.251(13) . ?
N3A O8A 1.273(13) . ?
N3Z O9Z 1.208(12) . ?
N3Z O7Z 1.252(12) . ?
N3Z O8Z 1.266(12) . ?
O9Z H12D 0.6837 . ?

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
C2 C1 C6 119.1(3) . . ?
C2 C1 C7 119.7(3) . . ?
C6 C1 C7 121.1(3) . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C11 120.5(3) . . ?
C2 C3 C11 120.2(3) . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 C15 117.5(3) . . ?
C6 C5 C15 122.7(3) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N5 C7 C1 114.3(3) . . ?
N5 C7 H7A 108.7 . . ?
C1 C7 H7A 108.7 . . ?
N5 C7 H7B 108.7 . . ?
C1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N4 C8 N5 111.4(3) . . ?
N4 C8 H8 124.3 . . ?
N5 C8 H8 124.3 . . ?
C10 C9 N5 107.1(3) . . ?
C10 C9 H9 126.4 . . ?
N5 C9 H9 126.4 . . ?
C9 C10 N4 108.8(4) . . ?
C9 C10 H10 125.6 . . ?
N4 C10 H10 125.6 . . ?
N7 C11 C3 109.3(3) . . ?
N7 C11 H11A 109.8 . . ?
C3 C11 H11A 109.8 . . ?
N7 C11 H11B 109.8 . . ?
C3 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N6 C12 N7 110.6(3) . . ?
N6 C12 H12 124.7 . . ?
N7 C12 H12 124.7 . . ?
C14 C13 N7 106.1(3) . . ?
C14 C13 H13 127.0 . . ?
N7 C13 H13 127.0 . . ?
C13 C14 N6 109.1(4) . . ?
C13 C14 H14 125.4 . . ?
N6 C14 H14 125.4 . . ?
N9 C15 C5 112.9(3) . . ?
N9 C15 H15A 109.0 . . ?
C5 C15 H15A 109.0 . . ?
N9 C15 H15B 109.0 . . ?
C5 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N8 C16 N9 110.3(3) . . ?
N8 C16 H16 124.8 . . ?
N9 C16 H16 124.8 . . ?
C18 C17 N9 106.7(3) . . ?
C18 C17 H17 126.6 . . ?
N9 C17 H17 126.6 . . ?
C17 C18 N8 109.0(4) . . ?
C17 C18 H18 125.5 . . ?
N8 C18 H18 125.5 . . ?
C24 C19 C20 119.3(4) . . ?
C24 C19 C25 120.1(4) . . ?
C20 C19 C25 120.5(4) . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 C29 120.1(4) . . ?
C20 C21 C29 120.9(4) . . ?
C21 C22 C23 121.9(4) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 117.9(4) . . ?
C22 C23 C33 119.4(4) . . ?
C24 C23 C33 122.6(4) . . ?
C19 C24 C23 121.4(4) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N11 C25 C19 114.3(3) . . ?
N11 C25 H25A 108.7 . . ?
C19 C25 H25A 108.7 . . ?
N11 C25 H25B 108.7 . . ?
C19 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N10 C26 N11 111.1(3) . . ?
N10 C26 H26 124.5 . . ?
N11 C26 H26 124.5 . . ?
C28 C27 N11 106.6(4) . . ?
C28 C27 H27 126.7 . . ?
N11 C27 H27 126.7 . . ?
C27 C28 N10 109.6(3) . . ?
C27 C28 H28 125.2 . . ?
N10 C28 H28 125.2 . . ?
N13 C29 C21 111.7(3) . . ?
N13 C29 H29A 109.3 . . ?
C21 C29 H29A 109.3 . . ?
N13 C29 H29B 109.3 . . ?
C21 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
N12 C30 N13 110.9(4) . . ?
N12 C30 H30 124.5 . . ?
N13 C30 H30 124.5 . . ?
C32 C31 N13 106.4(4) . . ?
C32 C31 H31 126.8 . . ?
N13 C31 H31 126.8 . . ?
C31 C32 N12 109.8(4) . . ?
C31 C32 H32 125.1 . . ?
N12 C32 H32 125.1 . . ?
N15 C33 C23 114.9(3) . . ?
N15 C33 H33A 108.5 . . ?
C23 C33 H33A 108.5 . . ?
N15 C33 H33B 108.5 . . ?
C23 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
N14 C34 N15 112.1(3) . . ?
N14 C34 H34 123.9 . . ?
N15 C34 H34 123.9 . . ?
C36 C35 N15 107.0(3) . . ?
C36 C35 H35 126.5 . . ?
N15 C35 H35 126.5 . . ?
C35 C36 N14 109.1(3) . . ?
C35 C36 H36 125.4 . . ?
N14 C36 H36 125.4 . . ?
N4 Cu1 N10 90.68(12) . . ?
N4 Cu1 N14 173.71(13) . 2_766 ?
N10 Cu1 N14 90.69(12) . 2_766 ?
N4 Cu1 N12 90.72(12) . 1_645 ?
N10 Cu1 N12 177.36(12) . 1_645 ?
N14 Cu1 N12 87.68(12) 2_766 1_645 ?
N4 Cu1 O10 91.40(12) . . ?
N10 Cu1 O10 89.79(12) . . ?
N14 Cu1 O10 94.75(12) 2_766 . ?
N12 Cu1 O10 92.41(12) 1_645 . ?
N6 Cu2 N6 180.0 2_655 . ?
N6 Cu2 N8 90.82(11) 2_655 2_665 ?
N6 Cu2 N8 89.19(11) . 2_665 ?
N6 Cu2 N8 89.18(11) 2_655 1_545 ?
N6 Cu2 N8 90.81(11) . 1_545 ?
N8 Cu2 N8 180.0(3) 2_665 1_545 ?
O3 N1 O2 120.1(4) . . ?
O3 N1 O1 119.1(4) . . ?
O2 N1 O1 120.6(3) . . ?
O4 N2 O5 121.4(4) . . ?
O4 N2 O6 120.6(4) . . ?
O5 N2 O6 117.9(4) . . ?
C8 N4 C10 105.9(3) . . ?
C8 N4 Cu1 127.3(2) . . ?
C10 N4 Cu1 126.7(3) . . ?
C8 N5 C9 106.7(3) . . ?
C8 N5 C7 124.8(3) . . ?
C9 N5 C7 127.7(3) . . ?
C12 N6 C14 106.6(3) . . ?
C12 N6 Cu2 127.8(3) . . ?
C14 N6 Cu2 125.6(3) . . ?
C12 N7 C13 107.6(3) . . ?
C12 N7 C11 125.4(4) . . ?
C13 N7 C11 125.5(3) . . ?
C16 N8 C18 106.5(3) . . ?
C16 N8 Cu2 123.0(3) . 1_565 ?
C18 N8 Cu2 130.5(3) . 1_565 ?
C16 N9 C17 107.5(3) . . ?
C16 N9 C15 125.4(3) . . ?
C17 N9 C15 126.8(3) . . ?
C26 N10 C28 105.5(3) . . ?
C26 N10 Cu1 127.9(3) . . ?
C28 N10 Cu1 126.5(2) . . ?
C26 N11 C27 107.2(3) . . ?
C26 N11 C25 126.4(3) . . ?
C27 N11 C25 126.4(3) . . ?
C30 N12 C32 105.5(3) . . ?
C30 N12 Cu1 125.7(3) . 1_465 ?
C32 N12 Cu1 127.1(2) . 1_465 ?
C30 N13 C31 107.5(3) . . ?
C30 N13 C29 125.0(4) . . ?
C31 N13 C29 127.3(3) . . ?
C34 N14 C36 105.2(3) . . ?
C34 N14 Cu1 126.5(3) . 2_766 ?
C36 N14 Cu1 128.3(2) . 2_766 ?
C34 N15 C35 106.6(3) . . ?
C34 N15 C33 125.9(3) . . ?
C35 N15 C33 127.5(3) . . ?
Cu1 O10 H10A 124(3) . . ?
Cu1 O10 H10B 127(3) . . ?
H10A O10 H10B 103(5) . . ?
H11C O11 H11D 108.5 . . ?
O9Z O12 H12C 102.1 . . ?
O9Z O12 H12D 18.6 . . ?
H12C O12 H12D 108.6 . . ?
O8 N3 O9 120.7(10) . . ?
O8 N3 O7 123.5(10) . . ?
O9 N3 O7 115.8(9) . . ?
O7A N3A O9A 119.0(13) . . ?
O7A N3A O8A 119.4(13) . . ?
O9A N3A O8A 121.5(13) . . ?
O9Z N3Z O7Z 118.3(12) . . ?
O9Z N3Z O8Z 122.6(13) . . ?
O7Z N3Z O8Z 117.9(12) . . ?
N3Z O9Z O12 135.4(14) . . ?
N3Z O9Z H12D 112.3 . . ?
O12 O9Z H12D 23.4 . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.082

