# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_JP288
_database_code_depnum_ccdc_archive 'CCDC 2205613'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 02 mai 2022                                              #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '4(C24 H34 Cu N8 O4), 19(H2 O)'
_chemical_formula_sum            'C96 H174 Cu4 N32 O35'
_chemical_formula_weight         2590.82
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.6398(8)
_cell_length_b                   22.4361(9)
_cell_length_c                   30.5104(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.393(2)
_cell_angle_gamma                90
_cell_volume                     11295.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.1952
_cell_measurement_theta_max      27.4624
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0205686
_diffrn_orient_matrix_UB_21      0.0372062
_diffrn_orient_matrix_UB_31      0.0431866
_diffrn_orient_matrix_UB_12      0.0052702
_diffrn_orient_matrix_UB_22      -0.0347411
_diffrn_orient_matrix_UB_32      0.0274201
_diffrn_orient_matrix_UB_13      0.0320290
_diffrn_orient_matrix_UB_23      -0.0014709
_diffrn_orient_matrix_UB_33      -0.0080196


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5480
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  0.846

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             1500.0
_diffrn_reflns_av_uneti/neti     0.0495
_diffrn_reflns_av_r_equivalents  0.0458
_diffrn_reflns_number            85151
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.736
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             25753
_reflns_number_gt                20336
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0478P)²+16.2407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25753
_refine_ls_number_parameters     1630
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      18.666
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.225
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.078

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
Cu1 Cu 0.26042(2) 0.45416(2) 0.11987(2) 0.01497(7) Uani 1 1 d . . . . .
O1 O 0.29216(10) 0.56202(8) 0.18702(6) 0.0224(4) Uani 1 1 d . . . . .
O2 O 0.20228(12) 0.62351(8) 0.21195(7) 0.0288(4) Uani 1 1 d . . . . .
O3 O -0.33913(18) 0.48325(16) 0.13245(9) 0.0663(8) Uani 1 1 d . . . . .
O4 O -0.3625(2) 0.57941(18) 0.12088(13) 0.0950(13) Uani 1 1 d . . . . .
N1 N 0.21902(12) 0.37421(9) 0.13734(7) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.28371(12) 0.40971(9) 0.06050(7) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.30129(14) 0.53045(10) 0.09728(8) 0.0223(4) Uani 1 1 d . . . . .
H3N H 0.285(2) 0.5546(15) 0.1136(11) 0.033 Uiso 1 1 d . U . . .
N4 N 0.38267(13) 0.43398(10) 0.14397(7) 0.0221(4) Uani 1 1 d . . . . .
N5 N 0.16789(12) 0.48233(8) 0.15765(6) 0.0149(4) Uani 1 1 d . . . . .
N6 N -0.07799(13) 0.57225(9) 0.21702(7) 0.0219(4) Uani 1 1 d . . . . .
N7 N -0.15349(13) 0.57376(10) 0.22523(8) 0.0237(5) Uani 1 1 d . . . . .
N8 N -0.18761(12) 0.52105(9) 0.21226(7) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.27038(18) 0.54791(12) 0.05111(10) 0.0292(6) Uani 1 1 d . . . . .
H1A H 0.292614 0.587605 0.045180 0.035 Uiso 1 1 calc R U . . .
H1B H 0.210695 0.551792 0.048579 0.035 Uiso 1 1 calc R U . . .
C2 C 0.29116(17) 0.50484(12) 0.01583(9) 0.0274(6) Uani 1 1 d . . . . .
H2A H 0.271169 0.521732 -0.013528 0.033 Uiso 1 1 calc R U . . .
H2B H 0.350887 0.501835 0.017870 0.033 Uiso 1 1 calc R U . . .
C3 C 0.25670(16) 0.44246(12) 0.01854(8) 0.0252(5) Uani 1 1 d . . . . .
H3A H 0.196835 0.445246 0.014811 0.030 Uiso 1 1 calc R U . . .
H3B H 0.272034 0.418736 -0.006456 0.030 Uiso 1 1 calc R U . . .
C4 C 0.23685(15) 0.35340(11) 0.05985(8) 0.0215(5) Uani 1 1 d . . . . .
H4A H 0.259676 0.324201 0.040491 0.026 Uiso 1 1 calc R U . . .
H4B H 0.179930 0.361177 0.047345 0.026 Uiso 1 1 calc R U . . .
C5 C 0.23881(16) 0.32717(11) 0.10578(9) 0.0231(5) Uani 1 1 d . . . . .
H5A H 0.199015 0.294284 0.105157 0.028 Uiso 1 1 calc R U . . .
H5B H 0.293323 0.310695 0.115677 0.028 Uiso 1 1 calc R U . . .
C6 C 0.25003(16) 0.35746(12) 0.18393(9) 0.0251(5) Uani 1 1 d . . . . .
H6A H 0.225737 0.318755 0.190609 0.030 Uiso 1 1 calc R U . . .
H6B H 0.230970 0.387578 0.203948 0.030 Uiso 1 1 calc R U . . .
C7 C 0.34185(18) 0.35231(14) 0.19430(10) 0.0333(7) Uani 1 1 d . . . . .
H7A H 0.354729 0.338074 0.225113 0.040 Uiso 1 1 calc R U . . .
H7B H 0.360395 0.321293 0.174818 0.040 Uiso 1 1 calc R U . . .
C8 C 0.39057(18) 0.40826(14) 0.18929(9) 0.0331(6) Uani 1 1 d . . . . .
H8A H 0.373871 0.438902 0.209657 0.040 Uiso 1 1 calc R U . . .
H8B H 0.448454 0.399274 0.198737 0.040 Uiso 1 1 calc R U . . .
C9 C 0.42299(16) 0.49312(12) 0.14513(10) 0.0289(6) Uani 1 1 d . . . . .
H9A H 0.482186 0.487461 0.146023 0.035 Uiso 1 1 calc R U . . .
H9B H 0.413275 0.514495 0.172348 0.035 Uiso 1 1 calc R U . . .
C10 C 0.39175(16) 0.53037(12) 0.10526(10) 0.0283(6) Uani 1 1 d . . . . .
H10A H 0.411480 0.571808 0.109884 0.034 Uiso 1 1 calc R U . . .
H10B H 0.413302 0.514364 0.078867 0.034 Uiso 1 1 calc R U . . .
C11 C 0.41479(15) 0.39280(11) 0.11228(9) 0.0238(5) Uani 1 1 d . . . . .
H11A H 0.408780 0.351318 0.122439 0.029 Uiso 1 1 calc R U . . .
H11B H 0.473404 0.400609 0.112520 0.029 Uiso 1 1 calc R U . . .
C12 C 0.37273(15) 0.39843(11) 0.06471(8) 0.0211(5) Uani 1 1 d . . . . .
H12A H 0.398508 0.431391 0.050051 0.025 Uiso 1 1 calc R U . . .
H12B H 0.382064 0.361248 0.048641 0.025 Uiso 1 1 calc R U . . .
C13 C 0.12969(15) 0.38222(10) 0.13337(8) 0.0189(5) Uani 1 1 d . . . . .
H13A H 0.105362 0.348900 0.148375 0.023 Uiso 1 1 calc R U . . .
H13B H 0.106692 0.381678 0.101789 0.023 Uiso 1 1 calc R U . . .
C14 C 0.10911(14) 0.44070(10) 0.15396(7) 0.0153(4) Uani 1 1 d . . . . .
C15 C 0.03336(14) 0.44932(10) 0.16750(8) 0.0172(5) Uani 1 1 d . . . . .
H15 H -0.006178 0.418551 0.164023 0.021 Uiso 1 1 calc R U . . .
C16 C 0.01630(14) 0.50350(10) 0.18618(7) 0.0165(5) Uani 1 1 d . . . . .
C17 C 0.07897(14) 0.54483(10) 0.19312(8) 0.0173(5) Uani 1 1 d . . . . .
H17 H 0.070445 0.581416 0.207504 0.021 Uiso 1 1 calc R U . . .
C18 C 0.15340(14) 0.53343(10) 0.17941(7) 0.0163(5) Uani 1 1 d . . . . .
C19 C 0.22215(15) 0.57737(11) 0.19314(8) 0.0191(5) Uani 1 1 d . . . . .
C20 C -0.06346(15) 0.51779(11) 0.19902(8) 0.0179(5) Uani 1 1 d . . . . .
C21 C -0.13379(15) 0.48523(11) 0.19612(8) 0.0209(5) Uani 1 1 d . . . . .
H21 H -0.142510 0.445851 0.185082 0.025 Uiso 1 1 calc R U . . .
C22 C -0.27168(16) 0.50953(13) 0.21970(10) 0.0298(6) Uani 1 1 d . . . . .
H22A H -0.276388 0.515805 0.251387 0.036 Uiso 1 1 calc R U . . .
H22B H -0.284747 0.467258 0.212714 0.036 Uiso 1 1 calc R U . . .
C23 C -0.33234(19) 0.54814(15) 0.19272(13) 0.0457(9) Uani 1 1 d . . . . .
H23A H -0.385145 0.543450 0.204024 0.055 Uiso 1 1 calc R U . . .
H23B H -0.315439 0.590205 0.197450 0.055 Uiso 1 1 calc R U . . .
C24 C -0.3443(2) 0.53652(19) 0.14492(15) 0.0526(10) Uani 1 1 d . . . . .
Cu2 Cu 0.76745(2) 0.07227(2) 0.11810(2) 0.01723(7) Uani 1 1 d . . . . .
O5 O 0.79239(10) -0.04133(8) 0.18207(6) 0.0230(4) Uani 1 1 d . . . . .
O6 O 0.69987(11) -0.09898(8) 0.20873(6) 0.0267(4) Uani 1 1 d . . . . .
O7 O 0.14531(17) -0.01975(11) 0.08710(8) 0.0506(6) Uani 1 1 d . . . . .
O8 O 0.14721(14) -0.06783(9) 0.15081(7) 0.0378(5) Uani 1 1 d . . . . .
N9 N 0.72245(13) 0.15175(9) 0.13360(7) 0.0200(4) Uani 1 1 d . . . . .
N10 N 0.88623(13) 0.09486(11) 0.14649(8) 0.0291(5) Uani 1 1 d . . . . .
N11 N 0.81353(15) -0.00309(10) 0.09783(8) 0.0274(5) Uani 1 1 d D . . . .
H11N H 0.800(2) -0.0268(14) 0.1142(11) 0.041 Uiso 1 1 d D U . . .
N12 N 0.79430(13) 0.11675(9) 0.05995(7) 0.0202(4) Uani 1 1 d . . . . .
N13 N 0.67171(12) 0.04207(9) 0.15284(6) 0.0164(4) Uani 1 1 d . . . . .
N14 N 0.41785(13) -0.04208(10) 0.20996(7) 0.0223(4) Uani 1 1 d . . . . .
N15 N 0.34073(13) -0.04057(10) 0.21528(8) 0.0247(5) Uani 1 1 d . . . . .
N16 N 0.31115(12) 0.01270(10) 0.19968(7) 0.0227(4) Uani 1 1 d . . . . .
C25 C 0.90405(18) -0.00071(14) 0.10877(12) 0.0395(8) Uani 1 1 d . . . . .
H25A H 0.927957 0.016624 0.083550 0.047 Uiso 1 1 calc R U . . .
H25B H 0.925536 -0.041638 0.113725 0.047 Uiso 1 1 calc R U . . .
C26 C 0.92826(17) 0.03640(15) 0.14955(12) 0.0397(8) Uani 1 1 d . . . . .
H26A H 0.914641 0.014640 0.175850 0.048 Uiso 1 1 calc R U . . .
H26B H 0.987589 0.042898 0.153253 0.048 Uiso 1 1 calc R U . . .
C27 C 0.88912(19) 0.12147(16) 0.19123(10) 0.0405(8) Uani 1 1 d . . . . .
H27A H 0.946123 0.131555 0.202109 0.049 Uiso 1 1 calc R U . . .
H27B H 0.871281 0.091006 0.211374 0.049 Uiso 1 1 calc R U . . .
C28 C 0.8377(2) 0.17695(15) 0.19392(10) 0.0404(8) Uani 1 1 d . . . . .
H28A H 0.846679 0.191895 0.224693 0.048 Uiso 1 1 calc R U . . .
H28B H 0.857552 0.207965 0.174870 0.048 Uiso 1 1 calc R U . . .
C29 C 0.74736(18) 0.16984(13) 0.18067(9) 0.0306(6) Uani 1 1 d . . . . .
H29A H 0.726999 0.139625 0.200172 0.037 Uiso 1 1 calc R U . . .
H29B H 0.720627 0.208124 0.185964 0.037 Uiso 1 1 calc R U . . .
C30 C 0.74381(17) 0.19892(11) 0.10248(9) 0.0242(5) Uani 1 1 d . . . . .
H30A H 0.797615 0.215894 0.113354 0.029 Uiso 1 1 calc R U . . .
H30B H 0.703360 0.231464 0.100860 0.029 Uiso 1 1 calc R U . . .
C31 C 0.74535(16) 0.17226(11) 0.05719(9) 0.0235(5) Uani 1 1 d . . . . .
H31A H 0.689300 0.163291 0.043752 0.028 Uiso 1 1 calc R U . . .
H31B H 0.768709 0.201419 0.038005 0.028 Uiso 1 1 calc R U . . .
C32 C 0.77276(17) 0.08261(12) 0.01794(9) 0.0270(6) Uani 1 1 d . . . . .
H32A H 0.789993 0.106168 -0.006657 0.032 Uiso 1 1 calc R U . . .
H32B H 0.713047 0.078752 0.012409 0.032 Uiso 1 1 calc R U . . .
C33 C 0.8095(2) 0.02094(13) 0.01692(10) 0.0338(7) Uani 1 1 d . . . . .
H33A H 0.869208 0.024962 0.020554 0.041 Uiso 1 1 calc R U . . .
H33B H 0.792666 0.003308 -0.012582 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7867(2) -0.02208(12) 0.05182(10) 0.0360(7) Uani 1 1 d . . . . .
H34A H 0.727077 -0.026881 0.047911 0.043 Uiso 1 1 calc R U . . .
H34B H 0.810753 -0.061519 0.046967 0.043 Uiso 1 1 calc R U . . .
C35 C 0.88288(15) 0.13016(12) 0.06697(9) 0.0254(6) Uani 1 1 d . . . . .
H35A H 0.892135 0.167931 0.051608 0.030 Uiso 1 1 calc R U . . .
H35B H 0.911642 0.098244 0.052858 0.030 Uiso 1 1 calc R U . . .
C36 C 0.92086(16) 0.13576(13) 0.11543(9) 0.0287(6) Uani 1 1 d . . . . .
H36A H 0.979747 0.127984 0.117175 0.034 Uiso 1 1 calc R U . . .
H36B H 0.913988 0.177303 0.125247 0.034 Uiso 1 1 calc R U . . .
C37 C 0.63373(15) 0.14163(11) 0.12669(9) 0.0216(5) Uani 1 1 d . . . . .
H37A H 0.614491 0.140420 0.094619 0.026 Uiso 1 1 calc R U . . .
H37B H 0.605999 0.175022 0.139750 0.026 Uiso 1 1 calc R U . . .
C38 C 0.61280(14) 0.08385(10) 0.14773(8) 0.0171(5) Uani 1 1 d . . . . .
C39 C 0.53670(15) 0.07625(11) 0.16055(8) 0.0194(5) Uani 1 1 d . . . . .
H39 H 0.497591 0.107248 0.156209 0.023 Uiso 1 1 calc R U . . .
C40 C 0.51812(14) 0.02259(11) 0.17989(8) 0.0177(5) Uani 1 1 d . . . . .
C41 C 0.57999(14) -0.01915(10) 0.18758(8) 0.0174(5) Uani 1 1 d . . . . .
H41 H 0.570465 -0.055464 0.202077 0.021 Uiso 1 1 calc R U . . .
C42 C 0.65504(14) -0.00868(10) 0.17449(8) 0.0169(5) Uani 1 1 d . . . . .
C43 C 0.72169(15) -0.05462(11) 0.18868(8) 0.0193(5) Uani 1 1 d . . . . .
C44 C 0.43777(14) 0.01059(11) 0.19157(8) 0.0180(5) Uani 1 1 d . . . . .
C45 C 0.36927(15) 0.04554(12) 0.18520(9) 0.0229(5) Uani 1 1 d . . . . .
H45 H 0.364399 0.084594 0.173116 0.027 Uiso 1 1 calc R U . . .
C46 C 0.22601(15) 0.02886(13) 0.19979(10) 0.0294(6) Uani 1 1 d . . . . .
H46A H 0.222799 0.066881 0.215931 0.035 Uiso 1 1 calc R U . . .
H46B H 0.198885 -0.002245 0.215618 0.035 Uiso 1 1 calc R U . . .
C47 C 0.18119(17) 0.03564(13) 0.15261(11) 0.0322(6) Uani 1 1 d . . . . .
H47A H 0.131999 0.059992 0.154084 0.039 Uiso 1 1 calc R U . . .
H47B H 0.216574 0.057957 0.134666 0.039 Uiso 1 1 calc R U . . .
C48 C 0.15612(17) -0.02224(13) 0.12889(10) 0.0296(6) Uani 1 1 d . . . . .
Cu3 Cu 0.57054(2) 0.21535(2) 0.35834(2) 0.01653(7) Uani 1 1 d . . . . .
O9 O 0.40228(11) 0.21394(8) 0.39807(6) 0.0250(4) Uani 1 1 d . . . . .
O10 O 0.32165(11) 0.13389(8) 0.39701(7) 0.0264(4) Uani 1 1 d . . . . .
O11 O 0.55217(15) -0.21776(10) 0.39386(8) 0.0414(5) Uani 1 1 d . . . . .
O12 O 0.43146(12) -0.26244(9) 0.38826(6) 0.0303(4) Uani 1 1 d D . . . .
N17 N 0.67962(12) 0.19120(9) 0.39046(7) 0.0206(4) Uani 1 1 d . . . . .
N18 N 0.63867(13) 0.24388(9) 0.30738(7) 0.0215(4) Uani 1 1 d . . . . .
N19 N 0.46852(13) 0.24192(10) 0.32166(7) 0.0211(4) Uani 1 1 d . . . . .
H19N H 0.437(2) 0.2270(15) 0.3337(11) 0.032 Uiso 1 1 d . U . . .
N20 N 0.57971(13) 0.30325(9) 0.38263(7) 0.0216(4) Uani 1 1 d . . . . .
N21 N 0.53451(12) 0.13788(9) 0.39076(6) 0.0159(4) Uani 1 1 d . . . . .
N22 N 0.44656(13) -0.05040(9) 0.46518(7) 0.0201(4) Uani 1 1 d . . . . .
N23 N 0.45463(13) -0.10556(9) 0.47972(7) 0.0221(4) Uani 1 1 d . . . . .
N24 N 0.52717(13) -0.12523(9) 0.47112(7) 0.0203(4) Uani 1 1 d . . . . .
C49 C 0.45592(17) 0.22171(12) 0.27514(9) 0.0266(6) Uani 1 1 d . . . . .
H49A H 0.400991 0.233842 0.261750 0.032 Uiso 1 1 calc R U . . .
H49B H 0.458173 0.177626 0.274607 0.032 Uiso 1 1 calc R U . . .
C50 C 0.51751(18) 0.24615(12) 0.24697(9) 0.0289(6) Uani 1 1 d . . . . .
H50A H 0.501812 0.233050 0.216069 0.035 Uiso 1 1 calc R U . . .
H50B H 0.514664 0.290216 0.247351 0.035 Uiso 1 1 calc R U . . .
C51 C 0.60479(18) 0.22752(12) 0.26125(9) 0.0274(6) Uani 1 1 d . . . . .
H51A H 0.608545 0.183728 0.258089 0.033 Uiso 1 1 calc R U . . .
H51B H 0.639248 0.245757 0.240743 0.033 Uiso 1 1 calc R U . . .
C52 C 0.71878(16) 0.21522(12) 0.31761(10) 0.0272(6) Uani 1 1 d . . . . .
H52A H 0.758968 0.237067 0.302478 0.033 Uiso 1 1 calc R U . . .
H52B H 0.715780 0.173815 0.306291 0.033 Uiso 1 1 calc R U . . .
C53 C 0.74630(15) 0.21449(12) 0.36672(10) 0.0270(6) Uani 1 1 d . . . . .
H53A H 0.794796 0.188841 0.373137 0.032 Uiso 1 1 calc R U . . .
H53B H 0.761055 0.255340 0.377079 0.032 Uiso 1 1 calc R U . . .
C54 C 0.69112(17) 0.20902(12) 0.43805(9) 0.0277(6) Uani 1 1 d . . . . .
H54A H 0.744839 0.194650 0.451682 0.033 Uiso 1 1 calc R U . . .
H54B H 0.649598 0.188579 0.453101 0.033 Uiso 1 1 calc R U . . .
C55 C 0.68584(18) 0.27574(13) 0.44657(10) 0.0328(6) Uani 1 1 d . . . . .
H55A H 0.699167 0.282628 0.478735 0.039 Uiso 1 1 calc R U . . .
H55B H 0.727978 0.295915 0.431819 0.039 Uiso 1 1 calc R U . . .
C56 C 0.60499(18) 0.30538(13) 0.43132(9) 0.0301(6) Uani 1 1 d . . . . .
H56A H 0.562662 0.285828 0.446299 0.036 Uiso 1 1 calc R U . . .
H56B H 0.608039 0.347610 0.440812 0.036 Uiso 1 1 calc R U . . .
C57 C 0.49592(16) 0.32665(11) 0.37255(9) 0.0239(5) Uani 1 1 d . . . . .
H57A H 0.496930 0.370715 0.374223 0.029 Uiso 1 1 calc R U . . .
H57B H 0.462526 0.311719 0.394827 0.029 Uiso 1 1 calc R U . . .
C58 C 0.45818(16) 0.30745(11) 0.32679(9) 0.0238(5) Uani 1 1 d . . . . .
H58A H 0.399787 0.317595 0.322565 0.029 Uiso 1 1 calc R U . . .
H58B H 0.484500 0.328866 0.304100 0.029 Uiso 1 1 calc R U . . .
C59 C 0.63778(16) 0.33536(11) 0.35783(9) 0.0249(5) Uani 1 1 d . . . . .
H59A H 0.691907 0.334585 0.375611 0.030 Uiso 1 1 calc R U . . .
H59B H 0.620701 0.377564 0.354569 0.030 Uiso 1 1 calc R U . . .
C60 C 0.64552(16) 0.31014(11) 0.31180(9) 0.0238(5) Uani 1 1 d . . . . .
H60A H 0.603002 0.328527 0.290344 0.029 Uiso 1 1 calc R U . . .
H60B H 0.698635 0.322472 0.303476 0.029 Uiso 1 1 calc R U . . .
C61 C 0.67820(15) 0.12528(11) 0.38748(9) 0.0217(5) Uani 1 1 d . . . . .
H61A H 0.723729 0.108518 0.407834 0.026 Uiso 1 1 calc R U . . .
H61B H 0.684977 0.112861 0.357032 0.026 Uiso 1 1 calc R U . . .
C62 C 0.59940(14) 0.10165(11) 0.39937(8) 0.0175(5) Uani 1 1 d . . . . .
C63 C 0.59643(15) 0.04545(11) 0.41766(8) 0.0189(5) Uani 1 1 d . . . . .
H63 H 0.643923 0.021642 0.422828 0.023 Uiso 1 1 calc R U . . .
C64 C 0.52296(15) 0.02430(10) 0.42838(7) 0.0166(5) Uani 1 1 d . . . . .
C65 C 0.45620(14) 0.06209(10) 0.42055(8) 0.0169(5) Uani 1 1 d . . . . .
H65 H 0.405157 0.049173 0.427801 0.020 Uiso 1 1 calc R U . . .
C66 C 0.46293(14) 0.11803(10) 0.40244(7) 0.0153(4) Uani 1 1 d . . . . .
C67 C 0.38798(15) 0.15883(10) 0.39808(8) 0.0174(5) Uani 1 1 d . . . . .
C68 C 0.51495(15) -0.03475(10) 0.44786(8) 0.0176(5) Uani 1 1 d . . . . .
C69 C 0.56691(16) -0.08275(11) 0.45160(8) 0.0213(5) Uani 1 1 d . . . . .
H69 H 0.619236 -0.085245 0.442419 0.026 Uiso 1 1 calc R U . . .
C70 C 0.55078(18) -0.18698(11) 0.48246(9) 0.0262(6) Uani 1 1 d . . . . .
H70A H 0.554171 -0.192452 0.514843 0.031 Uiso 1 1 calc R U . . .
H70B H 0.605088 -0.194876 0.473759 0.031 Uiso 1 1 calc R U . . .
C71 C 0.49050(17) -0.23106(11) 0.45942(9) 0.0233(5) Uani 1 1 d . . . . .
H71A H 0.435347 -0.218930 0.464685 0.028 Uiso 1 1 calc R U . . .
H71B H 0.501333 -0.270737 0.473107 0.028 Uiso 1 1 calc R U . . .
C72 C 0.49184(17) -0.23688(11) 0.40971(9) 0.0242(5) Uani 1 1 d . . . . .
Cu4 Cu 0.06595(2) 0.30723(2) 0.35365(2) 0.01493(7) Uani 1 1 d . . . . .
O13 O -0.11302(11) 0.31261(8) 0.38254(6) 0.0243(4) Uani 1 1 d . . . . .
O14 O -0.18244(11) 0.39147(9) 0.40162(7) 0.0300(4) Uani 1 1 d . . . . .
O15 O 0.18320(14) 0.71282(11) 0.45155(8) 0.0416(5) Uani 1 1 d D . . . .
O16 O 0.08473(14) 0.74314(10) 0.39974(7) 0.0382(5) Uani 1 1 d . . . . .
N25 N 0.13672(12) 0.28143(9) 0.30399(7) 0.0175(4) Uani 1 1 d . . . . .
N28 N -0.03473(13) 0.28591(10) 0.31413(7) 0.0228(5) Uani 1 1 d . . . . .
H26N H -0.068(2) 0.3024(15) 0.3264(11) 0.034 Uiso 1 1 d . U . . .
N27 N 0.06838(12) 0.21651(9) 0.37413(7) 0.0183(4) Uani 1 1 d . . . . .
N26 N 0.17268(12) 0.32557(9) 0.38960(6) 0.0162(4) Uani 1 1 d . . . . .
N29 N 0.02933(12) 0.38238(8) 0.39017(6) 0.0152(4) Uani 1 1 d . . . . .
N30 N -0.05536(13) 0.56942(9) 0.46830(7) 0.0213(4) Uani 1 1 d . . . . .
N31 N -0.04308(13) 0.62103(9) 0.48828(7) 0.0223(4) Uani 1 1 d . . . . .
N32 N 0.03617(13) 0.63393(9) 0.48985(7) 0.0194(4) Uani 1 1 d . . . . .
C73 C 0.10697(17) 0.30337(12) 0.25845(8) 0.0236(5) Uani 1 1 d . . . . .
H73A H 0.142624 0.286995 0.237804 0.028 Uiso 1 1 calc R U . . .
H73B H 0.112550 0.347295 0.258184 0.028 Uiso 1 1 calc R U . . .
C74 C 0.01985(17) 0.28763(12) 0.24109(9) 0.0269(6) Uani 1 1 d . . . . .
H74A H 0.015198 0.243697 0.239018 0.032 Uiso 1 1 calc R U . . .
H74B H 0.007327 0.303825 0.210796 0.032 Uiso 1 1 calc R U . . .
C75 C -0.04344(17) 0.31046(13) 0.26875(9) 0.0277(6) Uani 1 1 d . . . . .
H75A H -0.039688 0.354454 0.270503 0.033 Uiso 1 1 calc R U . . .
H75B H -0.097966 0.300243 0.253658 0.033 Uiso 1 1 calc R U . . .
C76 C -0.04892(16) 0.22082(12) 0.31595(9) 0.0258(6) Uani 1 1 d . . . . .
H76A H -0.021706 0.200589 0.293067 0.031 Uiso 1 1 calc R U . . .
H76B H -0.107734 0.212558 0.309815 0.031 Uiso 1 1 calc R U . . .
C77 C -0.01618(16) 0.19676(11) 0.36124(9) 0.0249(5) Uani 1 1 d . . . . .
H77A H -0.050464 0.211001 0.383316 0.030 Uiso 1 1 calc R U . . .
H77B H -0.018291 0.152666 0.360751 0.030 Uiso 1 1 calc R U . . .
C78 C 0.09025(17) 0.20828(11) 0.42257(8) 0.0239(5) Uani 1 1 d . . . . .
H78A H 0.091999 0.165043 0.429110 0.029 Uiso 1 1 calc R U . . .
H78B H 0.046991 0.225960 0.437874 0.029 Uiso 1 1 calc R U . . .
C79 C 0.17076(17) 0.23569(11) 0.44138(8) 0.0249(5) Uani 1 1 d . . . . .
H79A H 0.214095 0.216569 0.426935 0.030 Uiso 1 1 calc R U . . .
H79B H 0.180987 0.225964 0.473264 0.030 Uiso 1 1 calc R U . . .
C80 C 0.17775(16) 0.30309(11) 0.43623(8) 0.0209(5) Uani 1 1 d . . . . .
H80A H 0.134150 0.322230 0.450451 0.025 Uiso 1 1 calc R U . . .
H80B H 0.230121 0.316122 0.452504 0.025 Uiso 1 1 calc R U . . .
C81 C 0.24127(14) 0.30319(11) 0.36698(8) 0.0202(5) Uani 1 1 d . . . . .
H81A H 0.253318 0.261234 0.375473 0.024 Uiso 1 1 calc R U . . .
H81B H 0.290427 0.327286 0.376077 0.024 Uiso 1 1 calc R U . . .
C82 C 0.21811(15) 0.30754(11) 0.31735(8) 0.0215(5) Uani 1 1 d . . . . .
H82A H 0.218047 0.349880 0.308222 0.026 Uiso 1 1 calc R U . . .
H82B H 0.258693 0.286140 0.302215 0.026 Uiso 1 1 calc R U . . .
C83 C 0.13964(15) 0.21470(11) 0.30464(8) 0.0200(5) Uani 1 1 d . . . . .
H83A H 0.193028 0.201889 0.296977 0.024 Uiso 1 1 calc R U . . .
H83B H 0.097781 0.199530 0.281308 0.024 Uiso 1 1 calc R U . . .
C84 C 0.12644(16) 0.18535(11) 0.34881(8) 0.0204(5) Uani 1 1 d . . . . .
H84A H 0.106844 0.144135 0.342737 0.024 Uiso 1 1 calc R U . . .
H84B H 0.179418 0.182726 0.367628 0.024 Uiso 1 1 calc R U . . .
C85 C 0.17506(14) 0.39165(10) 0.39032(8) 0.0182(5) Uani 1 1 d . . . . .
H85A H 0.184580 0.406767 0.360939 0.022 Uiso 1 1 calc R U . . .
H85B H 0.220254 0.405323 0.412315 0.022 Uiso 1 1 calc R U . . .
C86 C 0.09643(14) 0.41590(10) 0.40198(7) 0.0158(4) Uani 1 1 d . . . . .
C87 C 0.09514(15) 0.47019(10) 0.42348(8) 0.0175(5) Uani 1 1 d . . . . .
H87 H 0.143830 0.492143 0.430816 0.021 Uiso 1 1 calc R U . . .
C88 C 0.02239(15) 0.49229(10) 0.43422(8) 0.0170(5) Uani 1 1 d . . . . .
C89 C -0.04621(15) 0.45733(10) 0.42324(8) 0.0172(5) Uani 1 1 d . . . . .
H89 H -0.096988 0.470777 0.430522 0.021 Uiso 1 1 calc R U . . .
C90 C -0.04171(14) 0.40305(10) 0.40181(7) 0.0155(4) Uani 1 1 d . . . . .
C91 C -0.11992(15) 0.36562(11) 0.39399(8) 0.0191(5) Uani 1 1 d . . . . .
C92 C 0.01675(15) 0.54938(10) 0.45691(8) 0.0186(5) Uani 1 1 d . . . . .
C93 C 0.07551(16) 0.59075(11) 0.47068(8) 0.0210(5) Uani 1 1 d . . . . .
H93 H 0.131474 0.589182 0.467390 0.025 Uiso 1 1 calc R U . . .
C94 C 0.06710(17) 0.69099(11) 0.50884(9) 0.0247(5) Uani 1 1 d . . . . .
H94A H 0.125167 0.686722 0.520453 0.030 Uiso 1 1 calc R U . . .
H94B H 0.037383 0.701849 0.533783 0.030 Uiso 1 1 calc R U . . .
C95 C 0.0572(2) 0.73992(12) 0.47453(10) 0.0309(6) Uani 1 1 d . . . . .
H95A H 0.069244 0.778842 0.489199 0.037 Uiso 1 1 calc R U . . .
H95B H 0.000232 0.740760 0.460340 0.037 Uiso 1 1 calc R U . . .
C96 C 0.11305(18) 0.73091(12) 0.43921(10) 0.0288(6) Uani 1 1 d . . . . .
O17 O 0.23895(12) 0.67299(9) 0.78245(7) 0.0314(4) Uani 1 1 d D . . . .
H17C H 0.230(2) 0.6493(12) 0.7586(7) 0.038 Uiso 1 1 d D U . . .
H17D H 0.2870(10) 0.6612(14) 0.7966(10) 0.038 Uiso 1 1 d D U . . .
O18 O 0.24504(13) 0.70514(10) 0.27801(7) 0.0332(5) Uani 1 1 d D . . . .
H18C H 0.2169(18) 0.6964(15) 0.3004(8) 0.040 Uiso 1 1 d D U . . .
H18D H 0.231(2) 0.6764(11) 0.2580(8) 0.040 Uiso 1 1 d D U . . .
O19 O 0.08446(12) 0.07305(10) 0.75352(7) 0.0334(5) Uani 1 1 d D . . . .
H19C H 0.1238(15) 0.0653(15) 0.7759(8) 0.040 Uiso 1 1 d D U . . .
H19D H 0.0403(12) 0.0608(15) 0.7651(10) 0.040 Uiso 1 1 d D U . . .
O20 O 0.09677(13) 0.17087(10) 0.18990(7) 0.0339(5) Uani 1 1 d D . . . .
H20C H 0.1495(6) 0.1802(15) 0.1966(11) 0.041 Uiso 1 1 d D U . . .
H20D H 0.083(2) 0.1963(12) 0.1674(8) 0.041 Uiso 1 1 d D U . . .
O21 O 0.12732(13) 0.79672(9) 0.03326(7) 0.0328(5) Uani 1 1 d D . . . .
H21C H 0.1026(19) 0.8314(8) 0.0378(11) 0.039 Uiso 1 1 d D U . . .
H21D H 0.119(2) 0.7712(12) 0.0550(8) 0.039 Uiso 1 1 d D U . . .
O22 O 0.13924(14) 0.64670(10) 0.84701(7) 0.0373(5) Uani 1 1 d D . . . .
H22C H 0.115(2) 0.6760(11) 0.8605(11) 0.045 Uiso 1 1 d D U . . .
H22D H 0.1706(18) 0.6631(15) 0.8284(9) 0.045 Uiso 1 1 d D U . . .
O23 O 0.07486(13) 0.07719(10) 0.24934(7) 0.0373(5) Uani 1 1 d D . . . .
H23C H 0.087(2) 0.1088(10) 0.2332(10) 0.045 Uiso 1 1 d D U . . .
H23D H 0.1213(12) 0.0755(16) 0.2679(9) 0.045 Uiso 1 1 d D U . . .
O24 O 0.03907(17) 0.90074(11) 0.03897(9) 0.0478(6) Uani 1 1 d D . . . .
H24C H 0.009(2) 0.9211(15) 0.0174(9) 0.057 Uiso 1 1 d D U . . .
H24D H 0.0771(18) 0.9237(15) 0.0543(12) 0.057 Uiso 1 1 d D U . . .
O25 O 0.05295(14) 0.95797(11) 0.21564(8) 0.0413(5) Uani 1 1 d D . . . .
H25C H 0.0864(18) 0.9518(17) 0.1950(9) 0.050 Uiso 1 1 d D U . . .
H25D H 0.059(2) 0.9968(5) 0.2231(12) 0.050 Uiso 1 1 d D U . . .
O26 O 0.11539(14) 0.12078(12) 0.67690(8) 0.0430(6) Uani 1 1 d D . . . .
H26C H 0.100(2) 0.1119(17) 0.7034(6) 0.052 Uiso 1 1 d D U . . .
H26D H 0.132(2) 0.0907(12) 0.6608(11) 0.052 Uiso 1 1 d D U . . .
O27 O 0.07288(15) 0.21807(10) 0.62125(9) 0.0457(6) Uani 1 1 d D . . . .
H27C H 0.078(2) 0.1867(11) 0.6398(10) 0.055 Uiso 1 1 d D U . . .
H27D H 0.0196(6) 0.2266(17) 0.6169(13) 0.055 Uiso 1 1 d D U . . .
O28 O 0.17765(18) 0.67503(11) 0.35179(8) 0.0505(6) Uani 1 1 d D . . . .
H28C H 0.1392(18) 0.6977(16) 0.3619(13) 0.061 Uiso 1 1 d D U . . .
H28D H 0.2188(17) 0.6686(19) 0.3735(10) 0.061 Uiso 1 1 d D U . . .
O29 O 0.24193(16) 0.59152(14) 0.91401(9) 0.0578(7) Uani 1 1 d D . . . .
H29C H 0.216(2) 0.6189(14) 0.8957(12) 0.069 Uiso 1 1 d D U . . .
H29D H 0.279(2) 0.5709(17) 0.9009(13) 0.069 Uiso 1 1 d D U . . .
O30 O 0.06474(18) 0.07497(12) 0.04135(10) 0.0582(7) Uani 1 1 d D . . . .
H30C H 0.086(3) 0.0447(13) 0.0586(12) 0.070 Uiso 1 1 d D U . . .
H30D H 0.1063(18) 0.1008(15) 0.0423(15) 0.070 Uiso 1 1 d D U . . .
O31 O 0.32104(18) -0.33191(12) 0.42362(12) 0.0637(8) Uani 1 1 d D . . . .
H31C H 0.361(2) -0.3090(18) 0.4143(13) 0.076 Uiso 1 1 d D U . . .
H31D H 0.303(3) -0.2936(10) 0.4303(15) 0.076 Uiso 1 1 d D U . . .
O32 O 0.1442(2) 0.17616(14) 0.54735(10) 0.0627(7) Uani 1 1 d D . . . .
H32C H 0.113(2) 0.183(2) 0.5690(11) 0.075 Uiso 1 1 d D U . . .
H32D H 0.179(2) 0.1482(15) 0.5595(14) 0.075 Uiso 1 1 d D U . . .
O33 O 0.03693(19) 0.10205(14) 0.49733(10) 0.0631(8) Uani 1 1 d D . . . .
H33C H 0.067(2) 0.1278(16) 0.5156(13) 0.076 Uiso 1 1 d D U . . .
H33D H 0.041(3) 0.0754(16) 0.5198(10) 0.076 Uiso 1 1 d D U . . .
O34 O 0.11271(18) 0.85794(14) 0.54463(10) 0.0608(7) Uani 1 1 d D . . . .
H34C H 0.116(3) 0.8853(15) 0.5664(10) 0.073 Uiso 1 1 d D U . . .
H34D H 0.0657(15) 0.8753(18) 0.5334(15) 0.073 Uiso 1 1 d D U . . .
O35 O 0.04332(18) 0.00589(15) 0.55144(11) 0.0642(8) Uani 1 1 d D . . . .
H35C H 0.0902(16) 0.002(2) 0.5696(13) 0.077 Uiso 1 1 d D U . . .
H35D H 0.029(3) -0.0241(14) 0.5325(12) 0.077 Uiso 1 1 d D U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 N3 1.997(2) . ?
Cu1 N1 2.018(2) . ?
Cu1 N4 2.121(2) . ?
Cu1 N5 2.134(2) . ?
Cu1 N2 2.146(2) . ?
O1 C19 1.252(3) . ?
O2 C19 1.249(3) . ?
O3 C24 1.261(5) . ?
O4 C24 1.224(5) . ?
N1 C13 1.487(3) . ?
N1 C5 1.494(3) . ?
N1 C6 1.496(3) . ?
N2 C4 1.483(3) . ?
N2 C12 1.492(3) . ?
N2 C3 1.494(3) . ?
N3 C1 1.488(4) . ?
N3 C10 1.494(3) . ?
N3 H3N 0.80(3) . ?
N4 C9 1.485(3) . ?
N4 C11 1.486(3) . ?
N4 C8 1.489(4) . ?
N5 C14 1.347(3) . ?
N5 C18 1.362(3) . ?
N6 N7 1.313(3) . ?
N6 C20 1.374(3) . ?
N7 N8 1.349(3) . ?
N8 C21 1.343(3) . ?
N8 C22 1.469(3) . ?
C1 C2 1.519(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.519(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.516(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.524(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.513(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.513(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.390(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 C20 1.467(3) . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.527(3) . ?
C20 C21 1.373(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.494(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.470(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Cu2 N11 1.988(2) . ?
Cu2 N9 2.014(2) . ?
Cu2 N10 2.115(2) . ?
Cu2 N12 2.132(2) . ?
Cu2 N13 2.134(2) . ?
O5 C43 1.255(3) . ?
O6 C43 1.246(3) . ?
O7 C48 1.266(4) . ?
O8 C48 1.241(4) . ?
N9 C37 1.482(3) . ?
N9 C30 1.495(3) . ?
N9 C29 1.499(3) . ?
N10 C26 1.484(4) . ?
N10 C27 1.485(4) . ?
N10 C36 1.487(3) . ?
N11 C34 1.480(4) . ?
N11 C25 1.501(4) . ?
N11 H11N 0.78(3) . ?
N12 C31 1.485(3) . ?
N12 C35 1.493(3) . ?
N12 C32 1.497(3) . ?
N13 C38 1.351(3) . ?
N13 C42 1.363(3) . ?
N14 N15 1.315(3) . ?
N14 C44 1.367(3) . ?
N15 N16 1.355(3) . ?
N16 C45 1.335(3) . ?
N16 C46 1.463(3) . ?
C25 C26 1.508(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.518(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.514(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.509(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.514(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.521(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.537(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.507(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.383(3) . ?
C39 C40 1.393(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(3) . ?
C40 C44 1.452(3) . ?
C41 C42 1.379(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.535(3) . ?
C44 C45 1.376(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.541(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.518(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
Cu3 N19 2.000(2) . ?
Cu3 N17 2.022(2) . ?
Cu3 N20 2.106(2) . ?
Cu3 N21 2.124(2) . ?
Cu3 N18 2.137(2) . ?
O9 C67 1.259(3) . ?
O10 C67 1.234(3) . ?
O11 C72 1.245(3) . ?
O12 C72 1.264(3) . ?
N17 C61 1.482(3) . ?
N17 C54 1.494(3) . ?
N17 C53 1.495(3) . ?
N18 C52 1.477(3) . ?
N18 C51 1.493(3) . ?
N18 C60 1.496(3) . ?
N19 C49 1.479(3) . ?
N19 C58 1.491(3) . ?
N19 H19N 0.75(3) . ?
N20 C57 1.485(3) . ?
N20 C59 1.488(3) . ?
N20 C56 1.492(3) . ?
N21 C62 1.350(3) . ?
N21 C66 1.361(3) . ?
N22 N23 1.316(3) . ?
N22 C68 1.361(3) . ?
N23 N24 1.342(3) . ?
N24 C69 1.342(3) . ?
N24 C70 1.469(3) . ?
C49 C50 1.522(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.520(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.510(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.524(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.519(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.518(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.535(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.502(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.382(3) . ?
C63 C64 1.389(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.393(3) . ?
C64 C68 1.465(3) . ?
C65 C66 1.382(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.539(3) . ?
C68 C69 1.377(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.516(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.525(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
Cu4 N28 1.992(2) . ?
Cu4 N26 2.006(2) . ?
Cu4 N25 2.116(2) . ?
Cu4 N27 2.128(2) . ?
Cu4 N29 2.1517(19) . ?
O13 C91 1.249(3) . ?
O14 C91 1.239(3) . ?
O15 C96 1.247(4) . ?
O16 C96 1.266(4) . ?
N25 C82 1.484(3) . ?
N25 C73 1.497(3) . ?
N25 C83 1.498(3) . ?
N28 C75 1.480(3) . ?
N28 C76 1.482(3) . ?
N28 H26N 0.80(4) . ?
N27 C77 1.480(3) . ?
N27 C84 1.487(3) . ?
N27 C78 1.487(3) . ?
N26 C85 1.483(3) . ?
N26 C81 1.495(3) . ?
N26 C80 1.501(3) . ?
N29 C86 1.356(3) . ?
N29 C90 1.359(3) . ?
N30 N31 1.312(3) . ?
N30 C92 1.367(3) . ?
N31 N32 1.345(3) . ?
N32 C93 1.345(3) . ?
N32 C94 1.471(3) . ?
C73 C74 1.520(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.521(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.518(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.518(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.526(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.517(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.541(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.501(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.385(3) . ?
C87 C88 1.386(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.390(3) . ?
C88 C92 1.465(3) . ?
C89 C90 1.389(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.541(3) . ?
C92 C93 1.374(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.511(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.524(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
O17 H17C 0.898(4) . ?
O17 H17D 0.898(4) . ?
O18 H18C 0.899(4) . ?
O18 H18D 0.899(4) . ?
O19 H19C 0.899(4) . ?
O19 H19D 0.899(4) . ?
O20 H20C 0.900(4) . ?
O20 H20D 0.899(4) . ?
O21 H21C 0.900(4) . ?
O21 H21D 0.900(4) . ?
O22 H22C 0.899(4) . ?
O22 H22D 0.899(4) . ?
O23 H23C 0.899(4) . ?
O23 H23D 0.899(4) . ?
O24 H24C 0.900(4) . ?
O24 H24D 0.899(4) . ?
O25 H25C 0.903(4) . ?
O25 H25D 0.902(4) . ?
O26 H26C 0.900(4) . ?
O26 H26D 0.902(4) . ?
O27 H27C 0.901(4) . ?
O27 H27D 0.900(4) . ?
O28 H28C 0.901(4) . ?
O28 H28D 0.902(4) . ?
O29 H29C 0.901(4) . ?
O29 H29D 0.902(4) . ?
O30 H30C 0.901(4) . ?
O30 H30D 0.900(4) . ?
O31 H31C 0.907(8) . ?
O31 H31D 0.942(10) . ?
O32 H32C 0.901(4) . ?
O32 H32D 0.901(4) . ?
O33 H33C 0.904(4) . ?
O33 H33D 0.907(4) . ?
O34 H34C 0.900(4) . ?
O34 H34D 0.900(4) . ?
O35 H35C 0.903(4) . ?
O35 H35D 0.901(4) . ?

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
N3 Cu1 N1 175.02(9) . . ?
N3 Cu1 N4 87.05(9) . . ?
N1 Cu1 N4 93.64(8) . . ?
N3 Cu1 N5 103.53(8) . . ?
N1 Cu1 N5 79.98(8) . . ?
N4 Cu1 N5 127.04(8) . . ?
N3 Cu1 N2 90.03(8) . . ?
N1 Cu1 N2 85.11(8) . . ?
N4 Cu1 N2 85.65(8) . . ?
N5 Cu1 N2 144.54(8) . . ?
C13 N1 C5 109.51(19) . . ?
C13 N1 C6 109.07(19) . . ?
C5 N1 C6 110.93(19) . . ?
C13 N1 Cu1 104.05(14) . . ?
C5 N1 Cu1 110.29(15) . . ?
C6 N1 Cu1 112.74(15) . . ?
C4 N2 C12 111.78(19) . . ?
C4 N2 C3 107.93(19) . . ?
C12 N2 C3 110.06(19) . . ?
C4 N2 Cu1 104.80(14) . . ?
C12 N2 Cu1 106.93(14) . . ?
C3 N2 Cu1 115.31(15) . . ?
C1 N3 C10 111.9(2) . . ?
C1 N3 Cu1 117.43(17) . . ?
C10 N3 Cu1 108.88(16) . . ?
C1 N3 H3N 108(2) . . ?
C10 N3 H3N 108(2) . . ?
Cu1 N3 H3N 102(2) . . ?
C9 N4 C11 111.8(2) . . ?
C9 N4 C8 109.8(2) . . ?
C11 N4 C8 111.6(2) . . ?
C9 N4 Cu1 103.16(16) . . ?
C11 N4 Cu1 108.45(15) . . ?
C8 N4 Cu1 111.77(16) . . ?
C14 N5 C18 116.9(2) . . ?
C14 N5 Cu1 108.43(15) . . ?
C18 N5 Cu1 134.25(16) . . ?
N7 N6 C20 108.7(2) . . ?
N6 N7 N8 107.4(2) . . ?
C21 N8 N7 110.9(2) . . ?
C21 N8 C22 130.1(2) . . ?
N7 N8 C22 118.8(2) . . ?
N3 C1 C2 114.9(2) . . ?
N3 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N3 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 115.2(2) . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N2 C3 C2 115.2(2) . . ?
N2 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
N2 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N2 C4 C5 111.7(2) . . ?
N2 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C4 109.95(19) . . ?
N1 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N1 C6 C7 115.5(2) . . ?
N1 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
N1 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 116.9(2) . . ?
C8 C7 H7A 108.1 . . ?
C6 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
C6 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
N4 C8 C7 115.5(2) . . ?
N4 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
N4 C8 H8B 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
N4 C9 C10 111.5(2) . . ?
N4 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N4 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 C9 111.5(2) . . ?
N3 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 C12 114.0(2) . . ?
N4 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N4 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C11 115.0(2) . . ?
N2 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N1 C13 C14 110.39(19) . . ?
N1 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N5 C14 C15 123.7(2) . . ?
N5 C14 C13 115.8(2) . . ?
C15 C14 C13 120.4(2) . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 117.2(2) . . ?
C15 C16 C20 122.8(2) . . ?
C17 C16 C20 120.0(2) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
N5 C18 C17 121.7(2) . . ?
N5 C18 C19 120.3(2) . . ?
C17 C18 C19 117.8(2) . . ?
O2 C19 O1 127.1(2) . . ?
O2 C19 C18 115.3(2) . . ?
O1 C19 C18 117.4(2) . . ?
C21 C20 N6 107.9(2) . . ?
C21 C20 C16 131.3(2) . . ?
N6 C20 C16 120.9(2) . . ?
N8 C21 C20 105.1(2) . . ?
N8 C21 H21 127.4 . . ?
C20 C21 H21 127.4 . . ?
N8 C22 C23 113.7(2) . . ?
N8 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
N8 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 116.1(3) . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
O4 C24 O3 125.9(5) . . ?
O4 C24 C23 116.5(4) . . ?
O3 C24 C23 117.5(3) . . ?
N11 Cu2 N9 175.03(9) . . ?
N11 Cu2 N10 87.34(10) . . ?
N9 Cu2 N10 92.74(9) . . ?
N11 Cu2 N12 90.49(9) . . ?
N9 Cu2 N12 84.55(8) . . ?
N10 Cu2 N12 86.78(8) . . ?
N11 Cu2 N13 103.12(8) . . ?
N9 Cu2 N13 80.83(8) . . ?
N10 Cu2 N13 126.20(8) . . ?
N12 Cu2 N13 144.24(8) . . ?
C37 N9 C30 109.40(19) . . ?
C37 N9 C29 109.0(2) . . ?
C30 N9 C29 111.0(2) . . ?
C37 N9 Cu2 102.99(14) . . ?
C30 N9 Cu2 110.60(16) . . ?
C29 N9 Cu2 113.55(17) . . ?
C26 N10 C27 109.8(2) . . ?
C26 N10 C36 111.6(2) . . ?
C27 N10 C36 111.6(2) . . ?
C26 N10 Cu2 102.83(18) . . ?
C27 N10 Cu2 113.00(18) . . ?
C36 N10 Cu2 107.77(16) . . ?
C34 N11 C25 113.1(2) . . ?
C34 N11 Cu2 117.31(18) . . ?
C25 N11 Cu2 108.46(19) . . ?
C34 N11 H11N 109(3) . . ?
C25 N11 H11N 104(3) . . ?
Cu2 N11 H11N 103(3) . . ?
C31 N12 C35 111.3(2) . . ?
C31 N12 C32 108.2(2) . . ?
C35 N12 C32 110.4(2) . . ?
C31 N12 Cu2 105.52(15) . . ?
C35 N12 Cu2 106.48(15) . . ?
C32 N12 Cu2 114.86(15) . . ?
C38 N13 C42 116.5(2) . . ?
C38 N13 Cu2 107.41(15) . . ?
C42 N13 Cu2 135.85(16) . . ?
N15 N14 C44 108.7(2) . . ?
N14 N15 N16 107.2(2) . . ?
C45 N16 N15 110.9(2) . . ?
C45 N16 C46 127.4(2) . . ?
N15 N16 C46 121.7(2) . . ?
N11 C25 C26 110.9(2) . . ?
N11 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N11 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
N10 C26 C25 111.2(2) . . ?
N10 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N10 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N10 C27 C28 115.3(2) . . ?
N10 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
N10 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 116.5(3) . . ?
C29 C28 H28A 108.2 . . ?
C27 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
C27 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
N9 C29 C28 115.3(2) . . ?
N9 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
N9 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
N9 C30 C31 109.5(2) . . ?
N9 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
N9 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
N12 C31 C30 110.8(2) . . ?
N12 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
N12 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N12 C32 C33 115.6(2) . . ?
N12 C32 H32A 108.4 . . ?
C33 C32 H32A 108.4 . . ?
N12 C32 H32B 108.4 . . ?
C33 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 C34 115.3(2) . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
N11 C34 C33 114.2(2) . . ?
N11 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
N11 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
N12 C35 C36 115.5(2) . . ?
N12 C35 H35A 108.4 . . ?
C36 C35 H35A 108.4 . . ?
N12 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
N10 C36 C35 114.7(2) . . ?
N10 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
N10 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
N9 C37 C38 110.59(19) . . ?
N9 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
N9 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N13 C38 C39 124.0(2) . . ?
N13 C38 C37 116.2(2) . . ?
C39 C38 C37 119.8(2) . . ?
C38 C39 C40 119.2(2) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 117.0(2) . . ?
C41 C40 C44 121.3(2) . . ?
C39 C40 C44 121.7(2) . . ?
C42 C41 C40 121.0(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
N13 C42 C41 122.1(2) . . ?
N13 C42 C43 120.9(2) . . ?
C41 C42 C43 116.9(2) . . ?
O6 C43 O5 127.4(2) . . ?
O6 C43 C42 115.4(2) . . ?
O5 C43 C42 116.9(2) . . ?
N14 C44 C45 108.1(2) . . ?
N14 C44 C40 122.7(2) . . ?
C45 C44 C40 129.2(2) . . ?
N16 C45 C44 105.1(2) . . ?
N16 C45 H45 127.4 . . ?
C44 C45 H45 127.4 . . ?
N16 C46 C47 112.0(2) . . ?
N16 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
N16 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 115.5(2) . . ?
C48 C47 H47A 108.4 . . ?
C46 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
O8 C48 O7 124.6(3) . . ?
O8 C48 C47 119.5(3) . . ?
O7 C48 C47 115.9(3) . . ?
N19 Cu3 N17 174.31(9) . . ?
N19 Cu3 N20 86.31(9) . . ?
N17 Cu3 N20 93.47(8) . . ?
N19 Cu3 N21 103.56(8) . . ?
N17 Cu3 N21 81.06(8) . . ?
N20 Cu3 N21 127.92(8) . . ?
N19 Cu3 N18 89.72(9) . . ?
N17 Cu3 N18 84.59(8) . . ?
N20 Cu3 N18 87.38(8) . . ?
N21 Cu3 N18 142.37(8) . . ?
C61 N17 C54 109.0(2) . . ?
C61 N17 C53 109.0(2) . . ?
C54 N17 C53 111.5(2) . . ?
C61 N17 Cu3 103.38(15) . . ?
C54 N17 Cu3 113.20(16) . . ?
C53 N17 Cu3 110.32(16) . . ?
C52 N18 C51 108.3(2) . . ?
C52 N18 C60 111.0(2) . . ?
C51 N18 C60 110.2(2) . . ?
C52 N18 Cu3 105.35(16) . . ?
C51 N18 Cu3 116.16(16) . . ?
C60 N18 Cu3 105.87(15) . . ?
C49 N19 C58 113.5(2) . . ?
C49 N19 Cu3 116.80(17) . . ?
C58 N19 Cu3 109.65(16) . . ?
C49 N19 H19N 108(3) . . ?
C58 N19 H19N 107(3) . . ?
Cu3 N19 H19N 101(3) . . ?
C57 N20 C59 112.2(2) . . ?
C57 N20 C56 109.4(2) . . ?
C59 N20 C56 111.9(2) . . ?
C57 N20 Cu3 103.58(15) . . ?
C59 N20 Cu3 107.27(15) . . ?
C56 N20 Cu3 112.27(16) . . ?
C62 N21 C66 117.2(2) . . ?
C62 N21 Cu3 108.47(15) . . ?
C66 N21 Cu3 134.31(16) . . ?
N23 N22 C68 108.6(2) . . ?
N22 N23 N24 107.4(2) . . ?
C69 N24 N23 111.1(2) . . ?
C69 N24 C70 129.9(2) . . ?
N23 N24 C70 118.9(2) . . ?
N19 C49 C50 114.1(2) . . ?
N19 C49 H49A 108.7 . . ?
C50 C49 H49A 108.7 . . ?
N19 C49 H49B 108.7 . . ?
C50 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C49 115.3(2) . . ?
C51 C50 H50A 108.5 . . ?
C49 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
N18 C51 C50 115.7(2) . . ?
N18 C51 H51A 108.4 . . ?
C50 C51 H51A 108.4 . . ?
N18 C51 H51B 108.4 . . ?
C50 C51 H51B 108.4 . . ?
H51A C51 H51B 107.4 . . ?
N18 C52 C53 111.4(2) . . ?
N18 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
N18 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
N17 C53 C52 109.6(2) . . ?
N17 C53 H53A 109.8 . . ?
C52 C53 H53A 109.8 . . ?
N17 C53 H53B 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
N17 C54 C55 115.2(2) . . ?
N17 C54 H54A 108.5 . . ?
C55 C54 H54A 108.5 . . ?
N17 C54 H54B 108.5 . . ?
C55 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C56 C55 C54 116.5(2) . . ?
C56 C55 H55A 108.2 . . ?
C54 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
C54 C55 H55B 108.2 . . ?
H55A C55 H55B 107.3 . . ?
N20 C56 C55 114.6(2) . . ?
N20 C56 H56A 108.6 . . ?
C55 C56 H56A 108.6 . . ?
N20 C56 H56B 108.6 . . ?
C55 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
N20 C57 C58 110.9(2) . . ?
N20 C57 H57A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
N20 C57 H57B 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.0 . . ?
N19 C58 C57 109.7(2) . . ?
N19 C58 H58A 109.7 . . ?
C57 C58 H58A 109.7 . . ?
N19 C58 H58B 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
N20 C59 C60 115.1(2) . . ?
N20 C59 H59A 108.5 . . ?
C60 C59 H59A 108.5 . . ?
N20 C59 H59B 108.5 . . ?
C60 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
N18 C60 C59 115.8(2) . . ?
N18 C60 H60A 108.3 . . ?
C59 C60 H60A 108.3 . . ?
N18 C60 H60B 108.3 . . ?
C59 C60 H60B 108.3 . . ?
H60A C60 H60B 107.4 . . ?
N17 C61 C62 110.2(2) . . ?
N17 C61 H61A 109.6 . . ?
C62 C61 H61A 109.6 . . ?
N17 C61 H61B 109.6 . . ?
C62 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
N21 C62 C63 124.0(2) . . ?
N21 C62 C61 116.2(2) . . ?
C63 C62 C61 119.8(2) . . ?
C62 C63 C64 119.0(2) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C63 C64 C65 117.3(2) . . ?
C63 C64 C68 122.2(2) . . ?
C65 C64 C68 120.5(2) . . ?
C66 C65 C64 121.1(2) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
N21 C66 C65 121.4(2) . . ?
N21 C66 C67 120.6(2) . . ?
C65 C66 C67 117.9(2) . . ?
O10 C67 O9 127.9(2) . . ?
O10 C67 C66 116.4(2) . . ?
O9 C67 C66 115.7(2) . . ?
N22 C68 C69 108.3(2) . . ?
N22 C68 C64 121.0(2) . . ?
C69 C68 C64 130.7(2) . . ?
N24 C69 C68 104.6(2) . . ?
N24 C69 H69 127.7 . . ?
C68 C69 H69 127.7 . . ?
N24 C70 C71 111.4(2) . . ?
N24 C70 H70A 109.3 . . ?
C71 C70 H70A 109.3 . . ?
N24 C70 H70B 109.3 . . ?
C71 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
C70 C71 C72 115.1(2) . . ?
C70 C71 H71A 108.5 . . ?
C72 C71 H71A 108.5 . . ?
C70 C71 H71B 108.5 . . ?
C72 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
O11 C72 O12 125.6(3) . . ?
O11 C72 C71 118.2(2) . . ?
O12 C72 C71 116.2(2) . . ?
N28 Cu4 N26 175.12(9) . . ?
N28 Cu4 N25 90.18(9) . . ?
N26 Cu4 N25 84.99(8) . . ?
N28 Cu4 N27 86.03(9) . . ?
N26 Cu4 N27 93.07(8) . . ?
N25 Cu4 N27 87.55(8) . . ?
N28 Cu4 N29 103.26(8) . . ?
N26 Cu4 N29 81.14(8) . . ?
N25 Cu4 N29 143.71(8) . . ?
N27 Cu4 N29 126.39(8) . . ?
C82 N25 C73 107.84(19) . . ?
C82 N25 C83 111.35(19) . . ?
C73 N25 C83 110.32(19) . . ?
C82 N25 Cu4 105.53(14) . . ?
C73 N25 Cu4 115.25(15) . . ?
C83 N25 Cu4 106.50(15) . . ?
C75 N28 C76 113.9(2) . . ?
C75 N28 Cu4 116.77(18) . . ?
C76 N28 Cu4 109.85(16) . . ?
C75 N28 H26N 106(2) . . ?
C76 N28 H26N 109(2) . . ?
Cu4 N28 H26N 101(2) . . ?
C77 N27 C84 112.3(2) . . ?
C77 N27 C78 109.3(2) . . ?
C84 N27 C78 111.45(19) . . ?
C77 N27 Cu4 103.11(15) . . ?
C84 N27 Cu4 106.63(14) . . ?
C78 N27 Cu4 113.81(15) . . ?
C85 N26 C81 108.78(19) . . ?
C85 N26 C80 108.89(18) . . ?
C81 N26 C80 111.81(18) . . ?
C85 N26 Cu4 103.48(14) . . ?
C81 N26 Cu4 110.69(14) . . ?
C80 N26 Cu4 112.77(15) . . ?
C86 N29 C90 117.09(19) . . ?
C86 N29 Cu4 107.09(15) . . ?
C90 N29 Cu4 135.78(16) . . ?
N31 N30 C92 108.6(2) . . ?
N30 N31 N32 107.4(2) . . ?
C93 N32 N31 111.1(2) . . ?
C93 N32 C94 129.3(2) . . ?
N31 N32 C94 119.6(2) . . ?
N25 C73 C74 115.7(2) . . ?
N25 C73 H73A 108.4 . . ?
C74 C73 H73A 108.4 . . ?
N25 C73 H73B 108.4 . . ?
C74 C73 H73B 108.4 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 C75 115.2(2) . . ?
C73 C74 H74A 108.5 . . ?
C75 C74 H74A 108.5 . . ?
C73 C74 H74B 108.5 . . ?
C75 C74 H74B 108.5 . . ?
H74A C74 H74B 107.5 . . ?
N28 C75 C74 113.7(2) . . ?
N28 C75 H75A 108.8 . . ?
C74 C75 H75A 108.8 . . ?
N28 C75 H75B 108.8 . . ?
C74 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
N28 C76 C77 110.2(2) . . ?
N28 C76 H76A 109.6 . . ?
C77 C76 H76A 109.6 . . ?
N28 C76 H76B 109.6 . . ?
C77 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
N27 C77 C76 110.7(2) . . ?
N27 C77 H77A 109.5 . . ?
C76 C77 H77A 109.5 . . ?
N27 C77 H77B 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
N27 C78 C79 114.6(2) . . ?
N27 C78 H78A 108.6 . . ?
C79 C78 H78A 108.6 . . ?
N27 C78 H78B 108.6 . . ?
C79 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C78 C79 C80 116.0(2) . . ?
C78 C79 H79A 108.3 . . ?
C80 C79 H79A 108.3 . . ?
C78 C79 H79B 108.3 . . ?
C80 C79 H79B 108.3 . . ?
H79A C79 H79B 107.4 . . ?
N26 C80 C79 115.8(2) . . ?
N26 C80 H80A 108.3 . . ?
C79 C80 H80A 108.3 . . ?
N26 C80 H80B 108.3 . . ?
C79 C80 H80B 108.3 . . ?
H80A C80 H80B 107.4 . . ?
N26 C81 C82 109.18(19) . . ?
N26 C81 H81A 109.8 . . ?
C82 C81 H81A 109.8 . . ?
N26 C81 H81B 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.3 . . ?
N25 C82 C81 110.8(2) . . ?
N25 C82 H82A 109.5 . . ?
C81 C82 H82A 109.5 . . ?
N25 C82 H82B 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
N25 C83 C84 115.5(2) . . ?
N25 C83 H83A 108.4 . . ?
C84 C83 H83A 108.4 . . ?
N25 C83 H83B 108.4 . . ?
C84 C83 H83B 108.4 . . ?
H83A C83 H83B 107.5 . . ?
N27 C84 C83 115.39(19) . . ?
N27 C84 H84A 108.4 . . ?
C83 C84 H84A 108.4 . . ?
N27 C84 H84B 108.4 . . ?
C83 C84 H84B 108.4 . . ?
H84A C84 H84B 107.5 . . ?
N26 C85 C86 110.07(19) . . ?
N26 C85 H85A 109.6 . . ?
C86 C85 H85A 109.6 . . ?
N26 C85 H85B 109.6 . . ?
C86 C85 H85B 109.6 . . ?
H85A C85 H85B 108.2 . . ?
N29 C86 C87 123.5(2) . . ?
N29 C86 C85 116.7(2) . . ?
C87 C86 C85 119.9(2) . . ?
C86 C87 C88 119.6(2) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C87 C88 C89 117.2(2) . . ?
C87 C88 C92 122.4(2) . . ?
C89 C88 C92 120.4(2) . . ?
C90 C89 C88 121.1(2) . . ?
C90 C89 H89 119.5 . . ?
C88 C89 H89 119.5 . . ?
N29 C90 C89 121.6(2) . . ?
N29 C90 C91 121.3(2) . . ?
C89 C90 C91 117.1(2) . . ?
O14 C91 O13 127.4(2) . . ?
O14 C91 C90 115.4(2) . . ?
O13 C91 C90 117.1(2) . . ?
N30 C92 C93 108.3(2) . . ?
N30 C92 C88 121.3(2) . . ?
C93 C92 C88 130.4(2) . . ?
N32 C93 C92 104.6(2) . . ?
N32 C93 H93 127.7 . . ?
C92 C93 H93 127.7 . . ?
N32 C94 C95 111.0(2) . . ?
N32 C94 H94A 109.4 . . ?
C95 C94 H94A 109.4 . . ?
N32 C94 H94B 109.4 . . ?
C95 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?
C94 C95 C96 111.8(2) . . ?
C94 C95 H95A 109.3 . . ?
C96 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
C96 C95 H95B 109.3 . . ?
H95A C95 H95B 107.9 . . ?
O15 C96 O16 125.2(3) . . ?
O15 C96 C95 117.5(3) . . ?
O16 C96 C95 117.2(3) . . ?
H17C O17 H17D 105(3) . . ?
H18C O18 H18D 104(3) . . ?
H19C O19 H19D 101(3) . . ?
H20C O20 H20D 100(3) . . ?
H21C O21 H21D 109(3) . . ?
H22C O22 H22D 109(3) . . ?
H23C O23 H23D 99(3) . . ?
H24C O24 H24D 112(4) . . ?
H25C O25 H25D 105(3) . . ?
H26C O26 H26D 118(4) . . ?
H27C O27 H27D 106(4) . . ?
H28C O28 H28D 110(4) . . ?
H29C O29 H29D 112(4) . . ?
H30C O30 H30D 103(4) . . ?
H31C O31 H31D 80(4) . . ?
H32C O32 H32D 103(4) . . ?
H33C O33 H33D 89(4) . . ?
H34C O34 H34D 88(4) . . ?
H35C O35 H35D 117(4) . . ?

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
C20 N6 N7 N8 -0.6(3) . . . . ?
N6 N7 N8 C21 0.7(3) . . . . ?
N6 N7 N8 C22 177.1(2) . . . . ?
C10 N3 C1 C2 64.8(3) . . . . ?
Cu1 N3 C1 C2 -62.2(3) . . . . ?
N3 C1 C2 C3 61.9(3) . . . . ?
C4 N2 C3 C2 173.0(2) . . . . ?
C12 N2 C3 C2 -64.7(3) . . . . ?
Cu1 N2 C3 C2 56.3(3) . . . . ?
C1 C2 C3 N2 -60.4(3) . . . . ?
C12 N2 C4 C5 77.6(2) . . . . ?
C3 N2 C4 C5 -161.3(2) . . . . ?
Cu1 N2 C4 C5 -37.9(2) . . . . ?
C13 N1 C5 C4 81.0(2) . . . . ?
C6 N1 C5 C4 -158.6(2) . . . . ?
Cu1 N1 C5 C4 -32.9(2) . . . . ?
N2 C4 C5 N1 48.6(3) . . . . ?
C13 N1 C6 C7 -175.4(2) . . . . ?
C5 N1 C6 C7 63.9(3) . . . . ?
Cu1 N1 C6 C7 -60.4(3) . . . . ?
N1 C6 C7 C8 62.2(3) . . . . ?
C9 N4 C8 C7 171.3(2) . . . . ?
C11 N4 C8 C7 -64.1(3) . . . . ?
Cu1 N4 C8 C7 57.5(3) . . . . ?
C6 C7 C8 N4 -61.6(4) . . . . ?
C11 N4 C9 C10 76.5(3) . . . . ?
C8 N4 C9 C10 -159.1(2) . . . . ?
Cu1 N4 C9 C10 -39.8(2) . . . . ?
C1 N3 C10 C9 -160.0(2) . . . . ?
Cu1 N3 C10 C9 -28.6(2) . . . . ?
N4 C9 C10 N3 47.9(3) . . . . ?
C9 N4 C11 C12 -86.5(3) . . . . ?
C8 N4 C11 C12 150.1(2) . . . . ?
Cu1 N4 C11 C12 26.6(3) . . . . ?
C4 N2 C12 C11 -87.3(2) . . . . ?
C3 N2 C12 C11 152.8(2) . . . . ?
Cu1 N2 C12 C11 26.8(2) . . . . ?
N4 C11 C12 N2 -37.5(3) . . . . ?
C5 N1 C13 C14 -162.92(19) . . . . ?
C6 N1 C13 C14 75.5(2) . . . . ?
Cu1 N1 C13 C14 -45.0(2) . . . . ?
C18 N5 C14 C15 5.8(3) . . . . ?
Cu1 N5 C14 C15 -167.84(18) . . . . ?
C18 N5 C14 C13 -174.6(2) . . . . ?
Cu1 N5 C14 C13 11.7(2) . . . . ?
N1 C13 C14 N5 22.0(3) . . . . ?
N1 C13 C14 C15 -158.5(2) . . . . ?
N5 C14 C15 C16 -0.3(3) . . . . ?
C13 C14 C15 C16 -179.9(2) . . . . ?
C14 C15 C16 C17 -4.5(3) . . . . ?
C14 C15 C16 C20 176.3(2) . . . . ?
C15 C16 C17 C18 3.9(3) . . . . ?
C20 C16 C17 C18 -176.9(2) . . . . ?
C14 N5 C18 C17 -6.4(3) . . . . ?
Cu1 N5 C18 C17 165.14(17) . . . . ?
C14 N5 C18 C19 167.8(2) . . . . ?
Cu1 N5 C18 C19 -20.6(3) . . . . ?
C16 C17 C18 N5 1.7(4) . . . . ?
C16 C17 C18 C19 -172.7(2) . . . . ?
N5 C18 C19 O2 178.3(2) . . . . ?
C17 C18 C19 O2 -7.2(3) . . . . ?
N5 C18 C19 O1 -6.0(3) . . . . ?
C17 C18 C19 O1 168.5(2) . . . . ?
N7 N6 C20 C21 0.3(3) . . . . ?
N7 N6 C20 C16 179.6(2) . . . . ?
C15 C16 C20 C21 -0.2(4) . . . . ?
C17 C16 C20 C21 -179.4(2) . . . . ?
C15 C16 C20 N6 -179.3(2) . . . . ?
C17 C16 C20 N6 1.5(3) . . . . ?
N7 N8 C21 C20 -0.5(3) . . . . ?
C22 N8 C21 C20 -176.4(2) . . . . ?
N6 C20 C21 N8 0.1(3) . . . . ?
C16 C20 C21 N8 -179.1(2) . . . . ?
C21 N8 C22 C23 -117.3(3) . . . . ?
N7 N8 C22 C23 67.1(3) . . . . ?
N8 C22 C23 C24 69.5(4) . . . . ?
C22 C23 C24 O4 -148.7(3) . . . . ?
C22 C23 C24 O3 34.8(4) . . . . ?
C44 N14 N15 N16 0.9(3) . . . . ?
N14 N15 N16 C45 -1.1(3) . . . . ?
N14 N15 N16 C46 178.9(2) . . . . ?
C34 N11 C25 C26 162.1(2) . . . . ?
Cu2 N11 C25 C26 30.1(3) . . . . ?
C27 N10 C26 C25 161.4(2) . . . . ?
C36 N10 C26 C25 -74.3(3) . . . . ?
Cu2 N10 C26 C25 40.9(3) . . . . ?
N11 C25 C26 N10 -49.7(3) . . . . ?
C26 N10 C27 C28 -171.3(2) . . . . ?
C36 N10 C27 C28 64.5(3) . . . . ?
Cu2 N10 C27 C28 -57.1(3) . . . . ?
N10 C27 C28 C29 61.0(4) . . . . ?
C37 N9 C29 C28 175.2(2) . . . . ?
C30 N9 C29 C28 -64.2(3) . . . . ?
Cu2 N9 C29 C28 61.1(3) . . . . ?
C27 C28 C29 N9 -62.3(4) . . . . ?
C37 N9 C30 C31 -79.1(3) . . . . ?
C29 N9 C30 C31 160.6(2) . . . . ?
Cu2 N9 C30 C31 33.7(2) . . . . ?
C35 N12 C31 C30 -76.2(3) . . . . ?
C32 N12 C31 C30 162.3(2) . . . . ?
Cu2 N12 C31 C30 38.9(2) . . . . ?
N9 C30 C31 N12 -49.3(3) . . . . ?
C31 N12 C32 C33 -173.0(2) . . . . ?
C35 N12 C32 C33 65.0(3) . . . . ?
Cu2 N12 C32 C33 -55.5(3) . . . . ?
N12 C32 C33 C34 60.1(4) . . . . ?
C25 N11 C34 C33 -64.5(3) . . . . ?
Cu2 N11 C34 C33 62.9(3) . . . . ?
C32 C33 C34 N11 -62.2(4) . . . . ?
C31 N12 C35 C36 88.9(3) . . . . ?
C32 N12 C35 C36 -150.9(2) . . . . ?
Cu2 N12 C35 C36 -25.6(3) . . . . ?
C26 N10 C36 C35 87.8(3) . . . . ?
C27 N10 C36 C35 -149.0(2) . . . . ?
Cu2 N10 C36 C35 -24.4(3) . . . . ?
N12 C35 C36 N10 35.3(3) . . . . ?
C30 N9 C37 C38 164.2(2) . . . . ?
C29 N9 C37 C38 -74.3(3) . . . . ?
Cu2 N9 C37 C38 46.5(2) . . . . ?
C42 N13 C38 C39 -4.2(3) . . . . ?
Cu2 N13 C38 C39 170.95(19) . . . . ?
C42 N13 C38 C37 175.8(2) . . . . ?
Cu2 N13 C38 C37 -9.1(2) . . . . ?
N9 C37 C38 N13 -25.1(3) . . . . ?
N9 C37 C38 C39 154.9(2) . . . . ?
N13 C38 C39 C40 -0.2(4) . . . . ?
C37 C38 C39 C40 179.9(2) . . . . ?
C38 C39 C40 C41 3.8(3) . . . . ?
C38 C39 C40 C44 -176.2(2) . . . . ?
C39 C40 C41 C42 -3.2(3) . . . . ?
C44 C40 C41 C42 176.8(2) . . . . ?
C38 N13 C42 C41 4.8(3) . . . . ?
Cu2 N13 C42 C41 -168.47(18) . . . . ?
C38 N13 C42 C43 -170.2(2) . . . . ?
Cu2 N13 C42 C43 16.5(3) . . . . ?
C40 C41 C42 N13 -1.3(4) . . . . ?
C40 C41 C42 C43 173.9(2) . . . . ?
N13 C42 C43 O6 179.1(2) . . . . ?
C41 C42 C43 O6 3.9(3) . . . . ?
N13 C42 C43 O5 4.6(3) . . . . ?
C41 C42 C43 O5 -170.7(2) . . . . ?
N15 N14 C44 C45 -0.4(3) . . . . ?
N15 N14 C44 C40 -177.7(2) . . . . ?
C41 C40 C44 N14 -1.0(4) . . . . ?
C39 C40 C44 N14 179.0(2) . . . . ?
C41 C40 C44 C45 -177.8(2) . . . . ?
C39 C40 C44 C45 2.2(4) . . . . ?
N15 N16 C45 C44 0.9(3) . . . . ?
C46 N16 C45 C44 -179.1(2) . . . . ?
N14 C44 C45 N16 -0.3(3) . . . . ?
C40 C44 C45 N16 176.8(2) . . . . ?
C45 N16 C46 C47 65.4(3) . . . . ?
N15 N16 C46 C47 -114.6(3) . . . . ?
N16 C46 C47 C48 78.4(3) . . . . ?
C46 C47 C48 O8 23.6(4) . . . . ?
C46 C47 C48 O7 -156.8(3) . . . . ?
C68 N22 N23 N24 -0.9(3) . . . . ?
N22 N23 N24 C69 0.9(3) . . . . ?
N22 N23 N24 C70 -177.7(2) . . . . ?
C58 N19 C49 C50 64.2(3) . . . . ?
Cu3 N19 C49 C50 -64.9(3) . . . . ?
N19 C49 C50 C51 62.8(3) . . . . ?
C52 N18 C51 C50 172.1(2) . . . . ?
C60 N18 C51 C50 -66.5(3) . . . . ?
Cu3 N18 C51 C50 53.9(3) . . . . ?
C49 C50 C51 N18 -58.3(3) . . . . ?
C51 N18 C52 C53 -163.6(2) . . . . ?
C60 N18 C52 C53 75.4(3) . . . . ?
Cu3 N18 C52 C53 -38.7(2) . . . . ?
C61 N17 C53 C52 79.7(2) . . . . ?
C54 N17 C53 C52 -159.9(2) . . . . ?
Cu3 N17 C53 C52 -33.2(2) . . . . ?
N18 C52 C53 N17 49.2(3) . . . . ?
C61 N17 C54 C55 -174.4(2) . . . . ?
C53 N17 C54 C55 65.1(3) . . . . ?
Cu3 N17 C54 C55 -60.0(3) . . . . ?
N17 C54 C55 C56 63.0(4) . . . . ?
C57 N20 C56 C55 173.0(2) . . . . ?
C59 N20 C56 C55 -62.1(3) . . . . ?
Cu3 N20 C56 C55 58.6(3) . . . . ?
C54 C55 C56 N20 -62.8(3) . . . . ?
C59 N20 C57 C58 73.5(3) . . . . ?
C56 N20 C57 C58 -161.8(2) . . . . ?
Cu3 N20 C57 C58 -41.9(2) . . . . ?
C49 N19 C58 C57 -163.1(2) . . . . ?
Cu3 N19 C58 C57 -30.5(2) . . . . ?
N20 C57 C58 N19 50.0(3) . . . . ?
C57 N20 C59 C60 -87.8(3) . . . . ?
C56 N20 C59 C60 148.8(2) . . . . ?
Cu3 N20 C59 C60 25.3(3) . . . . ?
C52 N18 C60 C59 -89.4(3) . . . . ?
C51 N18 C60 C59 150.7(2) . . . . ?
Cu3 N18 C60 C59 24.4(3) . . . . ?
N20 C59 C60 N18 -35.3(3) . . . . ?
C54 N17 C61 C62 73.9(2) . . . . ?
C53 N17 C61 C62 -164.1(2) . . . . ?
Cu3 N17 C61 C62 -46.8(2) . . . . ?
C66 N21 C62 C63 2.4(3) . . . . ?
Cu3 N21 C62 C63 -175.57(19) . . . . ?
C66 N21 C62 C61 -178.2(2) . . . . ?
Cu3 N21 C62 C61 3.9(2) . . . . ?
N17 C61 C62 N21 29.1(3) . . . . ?
N17 C61 C62 C63 -151.4(2) . . . . ?
N21 C62 C63 C64 -0.5(4) . . . . ?
C61 C62 C63 C64 -179.9(2) . . . . ?
C62 C63 C64 C65 -1.0(3) . . . . ?
C62 C63 C64 C68 180.0(2) . . . . ?
C63 C64 C65 C66 0.7(3) . . . . ?
C68 C64 C65 C66 179.6(2) . . . . ?
C62 N21 C66 C65 -2.7(3) . . . . ?
Cu3 N21 C66 C65 174.54(17) . . . . ?
C62 N21 C66 C67 173.9(2) . . . . ?
Cu3 N21 C66 C67 -8.8(3) . . . . ?
C64 C65 C66 N21 1.3(3) . . . . ?
C64 C65 C66 C67 -175.5(2) . . . . ?
N21 C66 C67 O10 160.1(2) . . . . ?
C65 C66 C67 O10 -23.1(3) . . . . ?
N21 C66 C67 O9 -23.1(3) . . . . ?
C65 C66 C67 O9 153.7(2) . . . . ?
N23 N22 C68 C69 0.6(3) . . . . ?
N23 N22 C68 C64 179.0(2) . . . . ?
C63 C64 C68 N22 168.3(2) . . . . ?
C65 C64 C68 N22 -10.6(3) . . . . ?
C63 C64 C68 C69 -13.6(4) . . . . ?
C65 C64 C68 C69 167.4(2) . . . . ?
N23 N24 C69 C68 -0.5(3) . . . . ?
C70 N24 C69 C68 177.8(2) . . . . ?
N22 C68 C69 N24 0.0(3) . . . . ?
C64 C68 C69 N24 -178.3(2) . . . . ?
C69 N24 C70 C71 -120.1(3) . . . . ?
N23 N24 C70 C71 58.2(3) . . . . ?
N24 C70 C71 C72 71.3(3) . . . . ?
C70 C71 C72 O11 17.1(3) . . . . ?
C70 C71 C72 O12 -164.7(2) . . . . ?
C92 N30 N31 N32 -0.2(3) . . . . ?
N30 N31 N32 C93 0.3(3) . . . . ?
N30 N31 N32 C94 177.2(2) . . . . ?
C82 N25 C73 C74 -172.7(2) . . . . ?
C83 N25 C73 C74 65.5(3) . . . . ?
Cu4 N25 C73 C74 -55.1(3) . . . . ?
N25 C73 C74 C75 59.1(3) . . . . ?
C76 N28 C75 C74 -65.3(3) . . . . ?
Cu4 N28 C75 C74 64.4(3) . . . . ?
C73 C74 C75 N28 -62.3(3) . . . . ?
C75 N28 C76 C77 164.0(2) . . . . ?
Cu4 N28 C76 C77 30.9(3) . . . . ?
C84 N27 C77 C76 -72.6(3) . . . . ?
C78 N27 C77 C76 163.2(2) . . . . ?
Cu4 N27 C77 C76 41.8(2) . . . . ?
N28 C76 C77 N27 -50.6(3) . . . . ?
C77 N27 C78 C79 -170.9(2) . . . . ?
C84 N27 C78 C79 64.4(3) . . . . ?
Cu4 N27 C78 C79 -56.3(2) . . . . ?
N27 C78 C79 C80 61.1(3) . . . . ?
C85 N26 C80 C79 176.3(2) . . . . ?
C81 N26 C80 C79 -63.4(3) . . . . ?
Cu4 N26 C80 C79 62.1(2) . . . . ?
C78 C79 C80 N26 -64.3(3) . . . . ?
C85 N26 C81 C82 -80.2(2) . . . . ?
C80 N26 C81 C82 159.5(2) . . . . ?
Cu4 N26 C81 C82 32.9(2) . . . . ?
C73 N25 C82 C81 162.8(2) . . . . ?
C83 N25 C82 C81 -76.0(2) . . . . ?
Cu4 N25 C82 C81 39.1(2) . . . . ?
N26 C81 C82 N25 -48.9(3) . . . . ?
C82 N25 C83 C84 90.0(3) . . . . ?
C73 N25 C83 C84 -150.3(2) . . . . ?
Cu4 N25 C83 C84 -24.6(2) . . . . ?
C77 N27 C84 C83 88.0(3) . . . . ?
C78 N27 C84 C83 -149.1(2) . . . . ?
Cu4 N27 C84 C83 -24.3(2) . . . . ?
N25 C83 C84 N27 34.8(3) . . . . ?
C81 N26 C85 C86 165.56(19) . . . . ?
C80 N26 C85 C86 -72.4(2) . . . . ?
Cu4 N26 C85 C86 47.8(2) . . . . ?
C90 N29 C86 C87 -2.4(3) . . . . ?
Cu4 N29 C86 C87 175.54(19) . . . . ?
C90 N29 C86 C85 178.0(2) . . . . ?
Cu4 N29 C86 C85 -4.0(2) . . . . ?
N26 C85 C86 N29 -29.3(3) . . . . ?
N26 C85 C86 C87 151.1(2) . . . . ?
N29 C86 C87 C88 0.5(4) . . . . ?
C85 C86 C87 C88 -179.9(2) . . . . ?
C86 C87 C88 C89 1.2(3) . . . . ?
C86 C87 C88 C92 -180.0(2) . . . . ?
C87 C88 C89 C90 -1.0(3) . . . . ?
C92 C88 C89 C90 -179.9(2) . . . . ?
C86 N29 C90 C89 2.6(3) . . . . ?
Cu4 N29 C90 C89 -174.62(17) . . . . ?
C86 N29 C90 C91 -174.1(2) . . . . ?
Cu4 N29 C90 C91 8.7(3) . . . . ?
C88 C89 C90 N29 -1.0(3) . . . . ?
C88 C89 C90 C91 175.9(2) . . . . ?
N29 C90 C91 O14 -172.7(2) . . . . ?
C89 C90 C91 O14 10.4(3) . . . . ?
N29 C90 C91 O13 10.0(3) . . . . ?
C89 C90 C91 O13 -166.8(2) . . . . ?
N31 N30 C92 C93 0.1(3) . . . . ?
N31 N30 C92 C88 179.6(2) . . . . ?
C87 C88 C92 N30 -178.1(2) . . . . ?
C89 C88 C92 N30 0.7(3) . . . . ?
C87 C88 C92 C93 1.4(4) . . . . ?
C89 C88 C92 C93 -179.8(2) . . . . ?
N31 N32 C93 C92 -0.2(3) . . . . ?
C94 N32 C93 C92 -176.8(2) . . . . ?
N30 C92 C93 N32 0.1(3) . . . . ?
C88 C92 C93 N32 -179.4(2) . . . . ?
C93 N32 C94 C95 90.9(3) . . . . ?
N31 N32 C94 C95 -85.5(3) . . . . ?
N32 C94 C95 C96 -68.9(3) . . . . ?
C94 C95 C96 O15 -39.9(3) . . . . ?
C94 C95 C96 O16 140.9(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
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#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND [Cu(CB-TE1PA-trz-prA)]                        #
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#                                                                              #
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