# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_SKR_CF3_CPT_200_2_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2kk7zc
_database_code_depnum_ccdc_archive 'CCDC 2370073'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Cu4 F12 N8'
_chemical_formula_weight         1243.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.809(4)
_cell_length_b                   26.109(10)
_cell_length_c                   20.432(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.96(2)
_cell_angle_gamma                90
_cell_volume                     5696(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.4218
_cell_measurement_theta_max      33.0090

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    1.551
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            82366
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.018
_diffrn_reflns_theta_max         33.178
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             20516
_reflns_number_gt                13341
_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       'Apex4 v2022.10-0 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2019/2 (Sheldrick, 2015a, 2019), 
SHELXLE Rev1541 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Crystals undergo a reversible monoclinic primitive to triclinic primtive 
phase transition upon cooling to 150 K. The structure in this cif is 
measured above the phase transformation at 200 K, from a crystal that was 
cooled to 80K and then slowly rewarmed to 200 K. 

At 150 K or below the structure features four independent molecules 
with no disorder. Upon warming to 200 K the four molecules become 
equivalent, and instead disorder is observed for large parts of the 
structure. 

For three of the four ligands to-fold disorder was refined for each 
ligand (with the exception of the nitrogen atoms). tert-butyl and 
CF3 rotational disorder were refined as coupled with shared occupancy 
ratios. The entire ligand moieties were restrained to have similar 
geometries as the one not disordered ligand (ligand/residue 3).  
Uij components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. Subject to these conditions 
the occupancy ratio refined to 0.663(4) to 0.337(4) for ligand/residue 
1, to 0.624(4) to 0.376(4) for ligand/residue 2, to 0.553(6) to 
0.447(6) for ligand/residue 4. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+2.3683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20516
_refine_ls_number_parameters     1099
_refine_ls_number_restraints     2368
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.009
_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
Cu1_1 Cu 0.49420(4) 0.59261(2) 0.81379(2) 0.04902(9) Uani 1 1 d . U . . .
N1_1 N 0.6015(2) 0.64584(9) 0.79826(11) 0.0420(4) Uani 1 1 d D U . . .
N2_1 N 0.6094(2) 0.65113(8) 0.73194(10) 0.0386(4) Uani 1 1 d D U . . .
C1_1 C 0.6693(12) 0.6839(3) 0.8318(3) 0.0413(11) Uani 0.663(4) 1 d D U P A 1
C2_1 C 0.7244(9) 0.7123(3) 0.7858(3) 0.0456(12) Uani 0.663(4) 1 d D U P A 1
C3_1 C 0.6813(12) 0.6917(4) 0.7229(3) 0.0392(11) Uani 0.663(4) 1 d D U P A 1
C4_1 C 0.6759(7) 0.68997(19) 0.9071(3) 0.0510(12) Uani 0.663(4) 1 d D U P A 1
C5_1 C 0.7980(9) 0.6675(3) 0.9448(6) 0.076(2) Uani 0.663(4) 1 d D U P A 1
H5A_1 H 0.804461 0.631339 0.933091 0.113 Uiso 0.663(4) 1 calc R U P A 1
H5B_1 H 0.797870 0.670605 0.992591 0.113 Uiso 0.663(4) 1 calc R U P A 1
H5C_1 H 0.869626 0.686355 0.932747 0.113 Uiso 0.663(4) 1 calc R U P A 1
C6_1 C 0.5690(6) 0.6599(3) 0.9319(2) 0.0708(15) Uani 0.663(4) 1 d D U P A 1
H6A_1 H 0.488759 0.669182 0.905307 0.106 Uiso 0.663(4) 1 calc R U P A 1
H6B_1 H 0.567105 0.668298 0.978520 0.106 Uiso 0.663(4) 1 calc R U P A 1
H6C_1 H 0.583310 0.623025 0.927737 0.106 Uiso 0.663(4) 1 calc R U P A 1
C7_1 C 0.6592(8) 0.7459(2) 0.9269(3) 0.0783(18) Uani 0.663(4) 1 d D U P A 1
H7A_1 H 0.721914 0.767209 0.910043 0.117 Uiso 0.663(4) 1 calc R U P A 1
H7B_1 H 0.669992 0.748542 0.975261 0.117 Uiso 0.663(4) 1 calc R U P A 1
H7C_1 H 0.575132 0.757574 0.907918 0.117 Uiso 0.663(4) 1 calc R U P A 1
C8_1 C 0.6994(7) 0.7067(3) 0.6534(3) 0.0573(14) Uani 0.663(4) 1 d D U P A 1
C9_1 C 0.6927(9) 0.7653(2) 0.6447(4) 0.090(2) Uani 0.663(4) 1 d D U P A 1
H9A_1 H 0.683769 0.773825 0.597495 0.135 Uiso 0.663(4) 1 calc R U P A 1
H9B_1 H 0.769672 0.780839 0.668122 0.135 Uiso 0.663(4) 1 calc R U P A 1
H9C_1 H 0.620525 0.778625 0.663030 0.135 Uiso 0.663(4) 1 calc R U P A 1
C10_1 C 0.8220(7) 0.6851(3) 0.6362(4) 0.097(2) Uani 0.663(4) 1 d D U P A 1
H10A_1 H 0.824429 0.647980 0.643501 0.145 Uiso 0.663(4) 1 calc R U P A 1
H10B_1 H 0.893019 0.701146 0.664457 0.145 Uiso 0.663(4) 1 calc R U P A 1
H10C_1 H 0.827101 0.692278 0.589606 0.145 Uiso 0.663(4) 1 calc R U P A 1
C11_1 C 0.5934(8) 0.6843(3) 0.6035(3) 0.0766(19) Uani 0.663(4) 1 d D U P A 1
H11A_1 H 0.597486 0.698391 0.559455 0.115 Uiso 0.663(4) 1 calc R U P A 1
H11B_1 H 0.512745 0.693175 0.616734 0.115 Uiso 0.663(4) 1 calc R U P A 1
H11C_1 H 0.602064 0.646974 0.602400 0.115 Uiso 0.663(4) 1 calc R U P A 1
C12_1 C 0.8217(7) 0.7535(3) 0.8002(3) 0.0749(16) Uani 0.663(4) 1 d D U P A 1
F1_1 F 0.7743(8) 0.8003(2) 0.7960(3) 0.1080(19) Uani 0.663(4) 1 d D U P A 1
F2_1 F 0.8916(6) 0.7495(3) 0.8601(3) 0.113(2) Uani 0.663(4) 1 d D U P A 1
F3_1 F 0.9040(4) 0.7535(2) 0.7576(2) 0.1139(17) Uani 0.663(4) 1 d D U P A 1
C1B_1 C 0.665(3) 0.6793(8) 0.8367(6) 0.046(2) Uani 0.337(4) 1 d D U P A 2
C2B_1 C 0.710(2) 0.7119(6) 0.7935(7) 0.048(2) Uani 0.337(4) 1 d D U P A 2
C3B_1 C 0.680(3) 0.6934(8) 0.7286(6) 0.043(2) Uani 0.337(4) 1 d D U P A 2
C4B_1 C 0.6625(13) 0.6755(5) 0.9103(6) 0.062(2) Uani 0.337(4) 1 d D U P A 2
C5B_1 C 0.7965(14) 0.6853(6) 0.9467(10) 0.069(4) Uani 0.337(4) 1 d D U P A 2
H5BA_1 H 0.856421 0.665902 0.925076 0.103 Uiso 0.337(4) 1 calc R U P A 2
H5BB_1 H 0.802630 0.674369 0.992947 0.103 Uiso 0.337(4) 1 calc R U P A 2
H5BC_1 H 0.815627 0.721963 0.945132 0.103 Uiso 0.337(4) 1 calc R U P A 2
C6B_1 C 0.6335(16) 0.6215(5) 0.9310(6) 0.094(4) Uani 0.337(4) 1 d D U P A 2
H6BA_1 H 0.542897 0.615738 0.921973 0.141 Uiso 0.337(4) 1 calc R U P A 2
H6BB_1 H 0.663319 0.617130 0.978486 0.141 Uiso 0.337(4) 1 calc R U P A 2
H6BC_1 H 0.675718 0.596753 0.905924 0.141 Uiso 0.337(4) 1 calc R U P A 2
C7B_1 C 0.5728(13) 0.7149(6) 0.9321(6) 0.088(3) Uani 0.337(4) 1 d D U P A 2
H7BA_1 H 0.486393 0.705583 0.913972 0.132 Uiso 0.337(4) 1 calc R U P A 2
H7BB_1 H 0.591692 0.748855 0.915644 0.132 Uiso 0.337(4) 1 calc R U P A 2
H7BC_1 H 0.582603 0.715650 0.980558 0.132 Uiso 0.337(4) 1 calc R U P A 2
C8B_1 C 0.6994(14) 0.7139(5) 0.6614(7) 0.058(2) Uani 0.337(4) 1 d D U P A 2
C9B_1 C 0.6111(14) 0.7598(5) 0.6395(7) 0.076(3) Uani 0.337(4) 1 d D U P A 2
H9BA_1 H 0.641922 0.778480 0.603664 0.114 Uiso 0.337(4) 1 calc R U P A 2
H9BB_1 H 0.609200 0.782816 0.677203 0.114 Uiso 0.337(4) 1 calc R U P A 2
H9BC_1 H 0.526386 0.747056 0.623761 0.114 Uiso 0.337(4) 1 calc R U P A 2
C10B_1 C 0.8365(12) 0.7305(6) 0.6624(7) 0.088(3) Uani 0.337(4) 1 d D U P A 2
H10D_1 H 0.892600 0.703299 0.682239 0.133 Uiso 0.337(4) 1 calc R U P A 2
H10E_1 H 0.852865 0.761925 0.688521 0.133 Uiso 0.337(4) 1 calc R U P A 2
H10F_1 H 0.851333 0.736842 0.616934 0.133 Uiso 0.337(4) 1 calc R U P A 2
C11B_1 C 0.6758(15) 0.6728(4) 0.6076(5) 0.069(3) Uani 0.337(4) 1 d D U P A 2
H11D_1 H 0.695813 0.686595 0.565883 0.104 Uiso 0.337(4) 1 calc R U P A 2
H11E_1 H 0.587619 0.662520 0.601597 0.104 Uiso 0.337(4) 1 calc R U P A 2
H11F_1 H 0.728963 0.643038 0.620925 0.104 Uiso 0.337(4) 1 calc R U P A 2
C12B_1 C 0.7756(11) 0.7611(4) 0.8141(6) 0.070(2) Uani 0.337(4) 1 d D U P A 2
F1B_1 F 0.7493(17) 0.7981(4) 0.7698(5) 0.106(4) Uani 0.337(4) 1 d D U P A 2
F2B_1 F 0.8991(9) 0.7548(5) 0.8271(6) 0.102(3) Uani 0.337(4) 1 d D U P A 2
F3B_1 F 0.7459(9) 0.7804(3) 0.8698(4) 0.096(2) Uani 0.337(4) 1 d D U P A 2
Cu1_2 Cu 0.54083(3) 0.59498(2) 0.68160(2) 0.03846(7) Uani 1 1 d . U . . .
N1_2 N 0.47300(18) 0.53352(7) 0.64320(11) 0.0372(4) Uani 1 1 d D U . . .
N2_2 N 0.34645(19) 0.52940(7) 0.64507(12) 0.0380(4) Uani 1 1 d D U . . .
C1_2 C 0.5148(8) 0.4878(3) 0.6249(10) 0.0400(13) Uani 0.624(4) 1 d D U P B 1
C2_2 C 0.4090(8) 0.4551(3) 0.6120(8) 0.0461(14) Uani 0.624(4) 1 d D U P B 1
C3_2 C 0.3060(8) 0.4819(3) 0.6286(9) 0.0405(12) Uani 0.624(4) 1 d D U P B 1
C4_2 C 0.6532(9) 0.4833(3) 0.6188(5) 0.0528(15) Uani 0.624(4) 1 d D U P B 1
C5_2 C 0.7232(9) 0.4465(4) 0.6707(5) 0.097(3) Uani 0.624(4) 1 d D U P B 1
H5A_2 H 0.680768 0.413278 0.667600 0.146 Uiso 0.624(4) 1 calc R U P B 1
H5B_2 H 0.724038 0.460835 0.715098 0.146 Uiso 0.624(4) 1 calc R U P B 1
H5C_2 H 0.809505 0.442126 0.662401 0.146 Uiso 0.624(4) 1 calc R U P B 1
C6_2 C 0.6686(11) 0.4657(3) 0.5485(5) 0.074(2) Uani 0.624(4) 1 d D U P B 1
H6A_2 H 0.623529 0.489323 0.515874 0.111 Uiso 0.624(4) 1 calc R U P B 1
H6B_2 H 0.634353 0.431141 0.540743 0.111 Uiso 0.624(4) 1 calc R U P B 1
H6C_2 H 0.757662 0.465598 0.544302 0.111 Uiso 0.624(4) 1 calc R U P B 1
C7_2 C 0.7253(6) 0.5342(3) 0.6281(5) 0.072(2) Uani 0.624(4) 1 d D U P B 1
H7A_2 H 0.809767 0.529395 0.617297 0.107 Uiso 0.624(4) 1 calc R U P B 1
H7B_2 H 0.731040 0.545452 0.674225 0.107 Uiso 0.624(4) 1 calc R U P B 1
H7C_2 H 0.681097 0.560200 0.598710 0.107 Uiso 0.624(4) 1 calc R U P B 1
C8_2 C 0.1674(8) 0.4687(3) 0.6292(4) 0.0551(15) Uani 0.624(4) 1 d D U P B 1
C9_2 C 0.0910(5) 0.4739(2) 0.5598(3) 0.0683(16) Uani 0.624(4) 1 d D U P B 1
H9A_2 H 0.088753 0.509894 0.546189 0.103 Uiso 0.624(4) 1 calc R U P B 1
H9B_2 H 0.005469 0.461673 0.560390 0.103 Uiso 0.624(4) 1 calc R U P B 1
H9C_2 H 0.129988 0.453353 0.528369 0.103 Uiso 0.624(4) 1 calc R U P B 1
C10_2 C 0.1524(6) 0.4134(2) 0.6556(4) 0.0683(16) Uani 0.624(4) 1 d D U P B 1
H10A_2 H 0.064539 0.407489 0.659965 0.102 Uiso 0.624(4) 1 calc R U P B 1
H10B_2 H 0.204844 0.409490 0.698944 0.102 Uiso 0.624(4) 1 calc R U P B 1
H10C_2 H 0.178325 0.388564 0.624458 0.102 Uiso 0.624(4) 1 calc R U P B 1
C11_2 C 0.1122(6) 0.5036(3) 0.6777(4) 0.0743(19) Uani 0.624(4) 1 d D U P B 1
H11A_2 H 0.108584 0.538851 0.661169 0.111 Uiso 0.624(4) 1 calc R U P B 1
H11B_2 H 0.165093 0.502211 0.721234 0.111 Uiso 0.624(4) 1 calc R U P B 1
H11C_2 H 0.027484 0.491937 0.681779 0.111 Uiso 0.624(4) 1 calc R U P B 1
C12_2 C 0.4008(7) 0.4019(3) 0.5841(4) 0.0667(16) Uani 0.624(4) 1 d D U P B 1
F1_2 F 0.4894(5) 0.39305(19) 0.5458(3) 0.1075(19) Uani 0.624(4) 1 d D U P B 1
F2_2 F 0.2949(4) 0.39124(13) 0.5441(2) 0.0819(13) Uani 0.624(4) 1 d D U P B 1
F3_2 F 0.4147(6) 0.3662(2) 0.6312(4) 0.108(2) Uani 0.624(4) 1 d D U P B 1
C1B_2 C 0.5161(13) 0.4898(6) 0.6237(17) 0.043(2) Uani 0.376(4) 1 d D U P B 2
C2B_2 C 0.4195(14) 0.4539(5) 0.6162(14) 0.0463(19) Uani 0.376(4) 1 d D U P B 2
C3B_2 C 0.3147(13) 0.4813(5) 0.6273(15) 0.043(2) Uani 0.376(4) 1 d D U P B 2
C4B_2 C 0.6533(14) 0.4803(5) 0.6171(8) 0.052(2) Uani 0.376(4) 1 d D U P B 2
C5B_2 C 0.6922(10) 0.4281(3) 0.6466(6) 0.054(2) Uani 0.376(4) 1 d D U P B 2
H5BA_2 H 0.647374 0.401160 0.619002 0.081 Uiso 0.376(4) 1 calc R U P B 2
H5BB_2 H 0.671747 0.425880 0.691540 0.081 Uiso 0.376(4) 1 calc R U P B 2
H5BC_2 H 0.782633 0.423532 0.648062 0.081 Uiso 0.376(4) 1 calc R U P B 2
C6B_2 C 0.6676(16) 0.4849(5) 0.5444(7) 0.064(3) Uani 0.376(4) 1 d D U P B 2
H6BA_2 H 0.611260 0.460603 0.518134 0.096 Uiso 0.376(4) 1 calc R U P B 2
H6BB_2 H 0.754374 0.477295 0.539209 0.096 Uiso 0.376(4) 1 calc R U P B 2
H6BC_2 H 0.646533 0.519849 0.528989 0.096 Uiso 0.376(4) 1 calc R U P B 2
C7B_2 C 0.7268(10) 0.5211(4) 0.6591(6) 0.060(2) Uani 0.376(4) 1 d D U P B 2
H7BA_2 H 0.816686 0.514367 0.661902 0.090 Uiso 0.376(4) 1 calc R U P B 2
H7BB_2 H 0.704169 0.520705 0.703740 0.090 Uiso 0.376(4) 1 calc R U P B 2
H7BC_2 H 0.707265 0.554803 0.638930 0.090 Uiso 0.376(4) 1 calc R U P B 2
C8B_2 C 0.1794(13) 0.4640(5) 0.6282(7) 0.054(2) Uani 0.376(4) 1 d D U P B 2
C9B_2 C 0.1348(10) 0.4323(5) 0.5653(6) 0.081(3) Uani 0.376(4) 1 d D U P B 2
H9BA_2 H 0.100148 0.455268 0.529151 0.122 Uiso 0.376(4) 1 calc R U P B 2
H9BB_2 H 0.070122 0.408083 0.574143 0.122 Uiso 0.376(4) 1 calc R U P B 2
H9BC_2 H 0.205803 0.413385 0.552739 0.122 Uiso 0.376(4) 1 calc R U P B 2
C10B_2 C 0.1730(10) 0.4335(4) 0.6924(6) 0.072(3) Uani 0.376(4) 1 d D U P B 2
H10D_2 H 0.087115 0.421421 0.692463 0.108 Uiso 0.376(4) 1 calc R U P B 2
H10E_2 H 0.198129 0.455612 0.730934 0.108 Uiso 0.376(4) 1 calc R U P B 2
H10F_2 H 0.229635 0.403986 0.694650 0.108 Uiso 0.376(4) 1 calc R U P B 2
C11B_2 C 0.0958(8) 0.5104(4) 0.6304(7) 0.071(3) Uani 0.376(4) 1 d D U P B 2
H11D_2 H 0.091233 0.529627 0.588913 0.107 Uiso 0.376(4) 1 calc R U P B 2
H11E_2 H 0.130411 0.532359 0.667659 0.107 Uiso 0.376(4) 1 calc R U P B 2
H11F_2 H 0.011581 0.499136 0.636055 0.107 Uiso 0.376(4) 1 calc R U P B 2
C12B_2 C 0.4307(10) 0.3990(4) 0.5993(6) 0.067(2) Uani 0.376(4) 1 d D U P B 2
F1B_2 F 0.5453(6) 0.37889(17) 0.6121(4) 0.082(2) Uani 0.376(4) 1 d D U P B 2
F2B_2 F 0.4011(10) 0.3926(3) 0.5336(4) 0.100(3) Uani 0.376(4) 1 d D U P B 2
F3B_2 F 0.3583(8) 0.3688(4) 0.6281(6) 0.087(3) Uani 0.376(4) 1 d D U P B 2
Cu1_3 Cu 0.27060(3) 0.59345(2) 0.64979(2) 0.03809(7) Uani 1 1 d . . . . .
N1_3 N 0.2153(2) 0.66135(8) 0.65052(10) 0.0382(4) Uani 1 1 d D . . . .
N2_3 N 0.2346(2) 0.68192(7) 0.71327(10) 0.0380(4) Uani 1 1 d D . . . .
C1_3 C 0.2013(3) 0.69899(10) 0.60583(13) 0.0431(5) Uani 1 1 d D . . . .
C2_3 C 0.2152(3) 0.74578(9) 0.64095(15) 0.0468(6) Uani 1 1 d D . . . .
C3_3 C 0.2348(3) 0.73319(9) 0.70849(14) 0.0432(5) Uani 1 1 d D . . . .
C4_3 C 0.1719(3) 0.68617(13) 0.53226(15) 0.0604(8) Uani 1 1 d D . . . .
C5_3 C 0.2914(5) 0.6883(2) 0.5002(2) 0.0917(15) Uani 1 1 d D . . . .
H5A_3 H 0.269882 0.682393 0.452406 0.138 Uiso 1 1 calc R U . . .
H5B_3 H 0.350118 0.661876 0.519752 0.138 Uiso 1 1 calc R U . . .
H5C_3 H 0.330500 0.722116 0.507942 0.138 Uiso 1 1 calc R U . . .
C6_3 C 0.1203(6) 0.63132(17) 0.5226(2) 0.0952(17) Uani 1 1 d D . . . .
H6A_3 H 0.090512 0.625246 0.475484 0.143 Uiso 1 1 calc R U . . .
H6B_3 H 0.050718 0.626986 0.547686 0.143 Uiso 1 1 calc R U . . .
H6C_3 H 0.186789 0.606779 0.538606 0.143 Uiso 1 1 calc R U . . .
C7_3 C 0.0705(5) 0.7216(2) 0.4962(2) 0.0973(17) Uani 1 1 d D . . . .
H7A_3 H 0.059510 0.714675 0.448476 0.146 Uiso 1 1 calc R U . . .
H7B_3 H 0.095880 0.757393 0.504325 0.146 Uiso 1 1 calc R U . . .
H7C_3 H -0.008638 0.715499 0.512615 0.146 Uiso 1 1 calc R U . . .
C8_3 C 0.2574(4) 0.76518(12) 0.77182(19) 0.0645(9) Uani 1 1 d D . . . .
C9_3 C 0.2334(6) 0.73274(17) 0.8313(2) 0.1013(18) Uani 1 1 d D . . . .
H9A_3 H 0.154196 0.714146 0.819898 0.152 Uiso 1 1 calc R U . . .
H9B_3 H 0.228621 0.755167 0.869319 0.152 Uiso 1 1 calc R U . . .
H9C_3 H 0.301966 0.708207 0.842732 0.152 Uiso 1 1 calc R U . . .
C10_3 C 0.3932(5) 0.7835(2) 0.7831(3) 0.108(2) Uani 1 1 d D . . . .
H10A_3 H 0.449061 0.754128 0.781383 0.162 Uiso 1 1 calc R U . . .
H10B_3 H 0.412000 0.799985 0.826557 0.162 Uiso 1 1 calc R U . . .
H10C_3 H 0.405581 0.808108 0.748468 0.162 Uiso 1 1 calc R U . . .
C11_3 C 0.1684(5) 0.81122(14) 0.7680(3) 0.0913(15) Uani 1 1 d D . . . .
H11A_3 H 0.192222 0.836431 0.736671 0.137 Uiso 1 1 calc R U . . .
H11B_3 H 0.173824 0.826904 0.811928 0.137 Uiso 1 1 calc R U . . .
H11C_3 H 0.082382 0.799740 0.752956 0.137 Uiso 1 1 calc R U . . .
C12_3 C 0.2156(5) 0.79823(14) 0.6112(3) 0.0831(13) Uani 1 1 d D . . . .
F1_3 F 0.2617(4) 0.79808(11) 0.55363(17) 0.1193(12) Uani 1 1 d D . . . .
F2_3 F 0.1031(3) 0.81966(10) 0.59854(19) 0.1217(12) Uani 1 1 d D . . . .
F3_3 F 0.2886(3) 0.83123(9) 0.64940(18) 0.1172(12) Uani 1 1 d D . . . .
Cu1_4 Cu 0.24686(4) 0.62952(2) 0.77723(2) 0.04496(8) Uani 1 1 d . U . . .
N1_4 N 0.2580(3) 0.56930(10) 0.82799(14) 0.0531(6) Uani 1 1 d D U . . .
N2_4 N 0.3730(3) 0.54559(9) 0.83056(14) 0.0514(6) Uani 1 1 d D U . . .
C1_4 C 0.1813(11) 0.5385(5) 0.8546(11) 0.0670(18) Uani 0.553(6) 1 d D U P C 1
C2_4 C 0.2489(12) 0.4935(5) 0.8731(11) 0.0755(17) Uani 0.553(6) 1 d D U P C 1
C3_4 C 0.3688(13) 0.4987(5) 0.8556(13) 0.0611(16) Uani 0.553(6) 1 d D U P C 1
C4_4 C 0.0570(10) 0.5608(4) 0.8681(5) 0.079(2) Uani 0.553(6) 1 d D U P C 1
C5_4 C 0.0550(12) 0.5643(6) 0.9419(6) 0.113(4) Uani 0.553(6) 1 d D U P C 1
H5A_4 H -0.029928 0.572637 0.949628 0.170 Uiso 0.553(6) 1 calc R U P C 1
H5B_4 H 0.112950 0.591147 0.960989 0.170 Uiso 0.553(6) 1 calc R U P C 1
H5C_4 H 0.080673 0.531392 0.962761 0.170 Uiso 0.553(6) 1 calc R U P C 1
C6_4 C -0.0528(11) 0.5274(6) 0.8376(8) 0.138(4) Uani 0.553(6) 1 d D U P C 1
H6A_4 H -0.070484 0.533489 0.789683 0.207 Uiso 0.553(6) 1 calc R U P C 1
H6B_4 H -0.126948 0.535991 0.857515 0.207 Uiso 0.553(6) 1 calc R U P C 1
H6C_4 H -0.031613 0.491228 0.845853 0.207 Uiso 0.553(6) 1 calc R U P C 1
C7_4 C 0.0364(12) 0.6151(4) 0.8450(7) 0.102(4) Uani 0.553(6) 1 d D U P C 1
H7A_4 H 0.045130 0.617456 0.798075 0.153 Uiso 0.553(6) 1 calc R U P C 1
H7B_4 H 0.098503 0.637354 0.871101 0.153 Uiso 0.553(6) 1 calc R U P C 1
H7C_4 H -0.047974 0.626090 0.850787 0.153 Uiso 0.553(6) 1 calc R U P C 1
C8_4 C 0.4796(11) 0.4622(4) 0.8591(6) 0.0699(19) Uani 0.553(6) 1 d D U P C 1
C9_4 C 0.4387(12) 0.4118(4) 0.8225(7) 0.109(3) Uani 0.553(6) 1 d D U P C 1
H9A_4 H 0.401604 0.419355 0.776703 0.163 Uiso 0.553(6) 1 calc R U P C 1
H9B_4 H 0.376686 0.394431 0.845012 0.163 Uiso 0.553(6) 1 calc R U P C 1
H9C_4 H 0.511749 0.389523 0.822765 0.163 Uiso 0.553(6) 1 calc R U P C 1
C10_4 C 0.5407(14) 0.4529(6) 0.9305(6) 0.106(4) Uani 0.553(6) 1 d D U P C 1
H10A_4 H 0.618391 0.433466 0.930953 0.158 Uiso 0.553(6) 1 calc R U P C 1
H10B_4 H 0.483311 0.433467 0.953765 0.158 Uiso 0.553(6) 1 calc R U P C 1
H10C_4 H 0.559804 0.485872 0.952826 0.158 Uiso 0.553(6) 1 calc R U P C 1
C11_4 C 0.5764(10) 0.4848(4) 0.8198(6) 0.093(3) Uani 0.553(6) 1 d D U P C 1
H11A_4 H 0.536553 0.491730 0.774220 0.140 Uiso 0.553(6) 1 calc R U P C 1
H11B_4 H 0.645110 0.460413 0.819420 0.140 Uiso 0.553(6) 1 calc R U P C 1
H11C_4 H 0.609441 0.516859 0.840660 0.140 Uiso 0.553(6) 1 calc R U P C 1
C12_4 C 0.2005(10) 0.4466(4) 0.9033(6) 0.110(2) Uani 0.553(6) 1 d D U P C 1
F1_4 F 0.2501(8) 0.40173(19) 0.8818(5) 0.118(2) Uani 0.553(6) 1 d D U P C 1
F2_4 F 0.2248(12) 0.4470(3) 0.9686(4) 0.159(3) Uani 0.553(6) 1 d D U P C 1
F3_4 F 0.0790(8) 0.4395(3) 0.8837(6) 0.160(3) Uani 0.553(6) 1 d D U P C 1
C1B_4 C 0.1791(13) 0.5359(6) 0.8509(15) 0.070(2) Uani 0.447(6) 1 d D U P C 2
C2B_4 C 0.2448(14) 0.4899(6) 0.8682(14) 0.078(2) Uani 0.447(6) 1 d D U P C 2
C3B_4 C 0.3680(15) 0.4984(6) 0.8561(17) 0.062(2) Uani 0.447(6) 1 d D U P C 2
C4B_4 C 0.0402(12) 0.5484(5) 0.8512(6) 0.080(2) Uani 0.447(6) 1 d D U P C 2
C5B_4 C 0.0095(14) 0.5441(6) 0.9201(7) 0.096(4) Uani 0.447(6) 1 d D U P C 2
H5BA_4 H -0.066964 0.563496 0.923192 0.144 Uiso 0.447(6) 1 calc R U P C 2
H5BB_4 H 0.078865 0.557832 0.951773 0.144 Uiso 0.447(6) 1 calc R U P C 2
H5BC_4 H -0.003619 0.507965 0.930283 0.144 Uiso 0.447(6) 1 calc R U P C 2
C6B_4 C -0.0505(13) 0.5122(7) 0.8054(9) 0.134(5) Uani 0.447(6) 1 d D U P C 2
H6BA_4 H -0.009948 0.500644 0.768354 0.201 Uiso 0.447(6) 1 calc R U P C 2
H6BB_4 H -0.127597 0.530720 0.788291 0.201 Uiso 0.447(6) 1 calc R U P C 2
H6BC_4 H -0.070886 0.482419 0.830998 0.201 Uiso 0.447(6) 1 calc R U P C 2
C7B_4 C 0.0027(14) 0.5967(5) 0.8145(8) 0.095(4) Uani 0.447(6) 1 d D U P C 2
H7BA_4 H -0.002323 0.590742 0.766851 0.142 Uiso 0.447(6) 1 calc R U P C 2
H7BB_4 H 0.064959 0.623395 0.828582 0.142 Uiso 0.447(6) 1 calc R U P C 2
H7BC_4 H -0.079288 0.607789 0.824093 0.142 Uiso 0.447(6) 1 calc R U P C 2
C8B_4 C 0.4842(13) 0.4644(5) 0.8627(8) 0.069(2) Uani 0.447(6) 1 d D U P C 2
C9B_4 C 0.4693(14) 0.4260(5) 0.8041(6) 0.086(3) Uani 0.447(6) 1 d D U P C 2
H9BA_4 H 0.456155 0.444830 0.762166 0.129 Uiso 0.447(6) 1 calc R U P C 2
H9BB_4 H 0.397059 0.403731 0.806521 0.129 Uiso 0.447(6) 1 calc R U P C 2
H9BC_4 H 0.545141 0.405044 0.806743 0.129 Uiso 0.447(6) 1 calc R U P C 2
C10B_4 C 0.5034(17) 0.4345(5) 0.9280(8) 0.091(4) Uani 0.447(6) 1 d D U P C 2
H10D_4 H 0.429825 0.413104 0.930442 0.136 Uiso 0.447(6) 1 calc R U P C 2
H10E_4 H 0.515056 0.458582 0.965273 0.136 Uiso 0.447(6) 1 calc R U P C 2
H10F_4 H 0.577780 0.412717 0.930125 0.136 Uiso 0.447(6) 1 calc R U P C 2
C11B_4 C 0.6032(10) 0.4960(4) 0.8611(7) 0.081(3) Uani 0.447(6) 1 d D U P C 2
H11D_4 H 0.599426 0.512040 0.817423 0.122 Uiso 0.447(6) 1 calc R U P C 2
H11E_4 H 0.676598 0.473553 0.869490 0.122 Uiso 0.447(6) 1 calc R U P C 2
H11F_4 H 0.609665 0.522643 0.895223 0.122 Uiso 0.447(6) 1 calc R U P C 2
C12B_4 C 0.1918(13) 0.4416(5) 0.8931(7) 0.113(3) Uani 0.447(6) 1 d D U P C 2
F1B_4 F 0.2857(11) 0.4152(5) 0.9323(8) 0.171(4) Uani 0.447(6) 1 d D U P C 2
F2B_4 F 0.1183(12) 0.4496(4) 0.9383(7) 0.153(4) Uani 0.447(6) 1 d D U P C 2
F3B_4 F 0.1293(13) 0.4110(4) 0.8475(6) 0.166(4) Uani 0.447(6) 1 d D U P C 2


_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_1 N2_4 1.866(2) . ?
Cu1_1 N1_1 1.868(2) . ?
Cu1_1 Cu1_2 2.8242(10) . ?
Cu1_1 Cu1_4 2.8307(10) . ?
N1_1 C1B_1 1.298(11) . ?
N1_1 C1_1 1.355(6) . ?
N1_1 N2_1 1.378(3) . ?
N2_1 C3_1 1.343(6) . ?
N2_1 C3B_1 1.349(11) . ?
N2_1 Cu1_2 1.876(2) . ?
C1_1 C2_1 1.401(7) . ?
C1_1 C4_1 1.539(7) . ?
C2_1 C3_1 1.404(7) . ?
C2_1 C12_1 1.501(7) . ?
C3_1 C8_1 1.516(7) . ?
C4_1 C7_1 1.532(7) . ?
C4_1 C5_1 1.537(8) . ?
C4_1 C6_1 1.547(8) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 C11_1 1.526(8) . ?
C8_1 C10_1 1.532(9) . ?
C8_1 C9_1 1.541(8) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 F1_1 1.323(9) . ?
C12_1 F3_1 1.337(8) . ?
C12_1 F2_1 1.338(7) . ?
C1B_1 C2B_1 1.370(11) . ?
C1B_1 C4B_1 1.511(11) . ?
C2B_1 C3B_1 1.401(11) . ?
C2B_1 C12B_1 1.495(11) . ?
C3B_1 C8B_1 1.520(12) . ?
C4B_1 C6B_1 1.519(12) . ?
C4B_1 C7B_1 1.527(12) . ?
C4B_1 C5B_1 1.543(13) . ?
C5B_1 H5BA_1 0.9800 . ?
C5B_1 H5BB_1 0.9800 . ?
C5B_1 H5BC_1 0.9800 . ?
C6B_1 H6BA_1 0.9800 . ?
C6B_1 H6BB_1 0.9800 . ?
C6B_1 H6BC_1 0.9800 . ?
C7B_1 H7BA_1 0.9800 . ?
C7B_1 H7BB_1 0.9800 . ?
C7B_1 H7BC_1 0.9800 . ?
C8B_1 C11B_1 1.528(12) . ?
C8B_1 C10B_1 1.541(13) . ?
C8B_1 C9B_1 1.553(13) . ?
C9B_1 H9BA_1 0.9800 . ?
C9B_1 H9BB_1 0.9800 . ?
C9B_1 H9BC_1 0.9800 . ?
C10B_1 H10D_1 0.9800 . ?
C10B_1 H10E_1 0.9800 . ?
C10B_1 H10F_1 0.9800 . ?
C11B_1 H11D_1 0.9800 . ?
C11B_1 H11E_1 0.9800 . ?
C11B_1 H11F_1 0.9800 . ?
C12B_1 F1B_1 1.323(12) . ?
C12B_1 F3B_1 1.329(11) . ?
C12B_1 F2B_1 1.330(12) . ?
Cu1_2 N1_2 1.8838(19) . ?
Cu1_2 Cu1_3 2.8922(11) . ?
N1_2 C1B_2 1.318(11) . ?
N1_2 C1_2 1.349(7) . ?
N1_2 N2_2 1.379(3) . ?
N2_2 C3B_2 1.338(11) . ?
N2_2 C3_2 1.341(7) . ?
N2_2 Cu1_3 1.871(2) . ?
C1_2 C2_2 1.419(7) . ?
C1_2 C4_2 1.526(8) . ?
C2_2 C3_2 1.401(7) . ?
C2_2 C12_2 1.498(7) . ?
C3_2 C8_2 1.539(7) . ?
C4_2 C7_2 1.537(9) . ?
C4_2 C5_2 1.539(9) . ?
C4_2 C6_2 1.540(9) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 C9_2 1.532(9) . ?
C8_2 C11_2 1.534(9) . ?
C8_2 C10_2 1.557(9) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 F2_2 1.329(8) . ?
C12_2 F3_2 1.331(9) . ?
C12_2 F1_2 1.348(8) . ?
C1B_2 C2B_2 1.395(11) . ?
C1B_2 C4B_2 1.530(12) . ?
C2B_2 C3B_2 1.388(11) . ?
C2B_2 C12B_2 1.482(11) . ?
C3B_2 C8B_2 1.533(11) . ?
C4B_2 C7B_2 1.515(12) . ?
C4B_2 C5B_2 1.522(12) . ?
C4B_2 C6B_2 1.523(12) . ?
C5B_2 H5BA_2 0.9800 . ?
C5B_2 H5BB_2 0.9800 . ?
C5B_2 H5BC_2 0.9800 . ?
C6B_2 H6BA_2 0.9800 . ?
C6B_2 H6BB_2 0.9800 . ?
C6B_2 H6BC_2 0.9800 . ?
C7B_2 H7BA_2 0.9800 . ?
C7B_2 H7BB_2 0.9800 . ?
C7B_2 H7BC_2 0.9800 . ?
C8B_2 C11B_2 1.516(12) . ?
C8B_2 C9B_2 1.541(12) . ?
C8B_2 C10B_2 1.547(12) . ?
C9B_2 H9BA_2 0.9800 . ?
C9B_2 H9BB_2 0.9800 . ?
C9B_2 H9BC_2 0.9800 . ?
C10B_2 H10D_2 0.9800 . ?
C10B_2 H10E_2 0.9800 . ?
C10B_2 H10F_2 0.9800 . ?
C11B_2 H11D_2 0.9800 . ?
C11B_2 H11E_2 0.9800 . ?
C11B_2 H11F_2 0.9800 . ?
C12B_2 F3B_2 1.313(11) . ?
C12B_2 F1B_2 1.334(11) . ?
C12B_2 F2B_2 1.340(12) . ?
Cu1_3 N1_3 1.872(2) . ?
Cu1_3 Cu1_4 2.8180(9) . ?
N1_3 C1_3 1.334(3) . ?
N1_3 N2_3 1.376(3) . ?
N2_3 C3_3 1.342(3) . ?
N2_3 Cu1_4 1.882(2) . ?
C1_3 C2_3 1.413(4) . ?
C1_3 C4_3 1.524(4) . ?
C2_3 C3_3 1.402(4) . ?
C2_3 C12_3 1.498(4) . ?
C3_3 C8_3 1.527(4) . ?
C4_3 C7_3 1.533(4) . ?
C4_3 C5_3 1.538(6) . ?
C4_3 C6_3 1.539(6) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 C10_3 1.526(6) . ?
C8_3 C11_3 1.534(5) . ?
C8_3 C9_3 1.537(6) . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 F2_3 1.327(5) . ?
C12_3 F3_3 1.334(5) . ?
C12_3 F1_3 1.348(6) . ?
Cu1_4 N1_4 1.877(2) . ?
N1_4 C1_4 1.331(9) . ?
N1_4 C1B_4 1.353(10) . ?
N1_4 N2_4 1.382(3) . ?
N2_4 C3_4 1.331(9) . ?
N2_4 C3B_4 1.343(10) . ?
C1_4 C2_4 1.404(9) . ?
C1_4 C4_4 1.528(9) . ?
C2_4 C3_4 1.403(9) . ?
C2_4 C12_4 1.502(9) . ?
C3_4 C8_4 1.523(9) . ?
C4_4 C7_4 1.502(10) . ?
C4_4 C5_4 1.514(10) . ?
C4_4 C6_4 1.525(12) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 C10_4 1.526(11) . ?
C8_4 C11_4 1.532(10) . ?
C8_4 C9_4 1.544(11) . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 F2_4 1.320(11) . ?
C12_4 F3_4 1.325(11) . ?
C12_4 F1_4 1.389(11) . ?
C1B_4 C2B_4 1.412(10) . ?
C1B_4 C4B_4 1.538(11) . ?
C2B_4 C3B_4 1.410(11) . ?
C2B_4 C12B_4 1.506(11) . ?
C3B_4 C8B_4 1.526(11) . ?
C4B_4 C7B_4 1.490(11) . ?
C4B_4 C5B_4 1.501(11) . ?
C4B_4 C6B_4 1.564(12) . ?
C5B_4 H5BA_4 0.9800 . ?
C5B_4 H5BB_4 0.9800 . ?
C5B_4 H5BC_4 0.9800 . ?
C6B_4 H6BA_4 0.9800 . ?
C6B_4 H6BB_4 0.9800 . ?
C6B_4 H6BC_4 0.9800 . ?
C7B_4 H7BA_4 0.9800 . ?
C7B_4 H7BB_4 0.9800 . ?
C7B_4 H7BC_4 0.9800 . ?
C8B_4 C10B_4 1.532(12) . ?
C8B_4 C11B_4 1.533(12) . ?
C8B_4 C9B_4 1.551(12) . ?
C9B_4 H9BA_4 0.9800 . ?
C9B_4 H9BB_4 0.9800 . ?
C9B_4 H9BC_4 0.9800 . ?
C10B_4 H10D_4 0.9800 . ?
C10B_4 H10E_4 0.9800 . ?
C10B_4 H10F_4 0.9800 . ?
C11B_4 H11D_4 0.9800 . ?
C11B_4 H11E_4 0.9800 . ?
C11B_4 H11F_4 0.9800 . ?
C12B_4 F2B_4 1.326(12) . ?
C12B_4 F3B_4 1.329(13) . ?
C12B_4 F1B_4 1.376(12) . ?

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
N2_4 Cu1_1 N1_1 173.07(11) . . ?
N2_4 Cu1_1 Cu1_2 115.15(9) . . ?
N1_1 Cu1_1 Cu1_2 67.26(7) . . ?
N2_4 Cu1_1 Cu1_4 67.11(8) . . ?
N1_1 Cu1_1 Cu1_4 106.71(8) . . ?
Cu1_2 Cu1_1 Cu1_4 92.41(3) . . ?
C1B_1 N1_1 N2_1 114.8(6) . . ?
C1_1 N1_1 N2_1 108.1(3) . . ?
C1B_1 N1_1 Cu1_1 133.0(6) . . ?
C1_1 N1_1 Cu1_1 139.5(3) . . ?
N2_1 N1_1 Cu1_1 112.15(15) . . ?
C3_1 N2_1 N1_1 109.9(3) . . ?
C3B_1 N2_1 N1_1 104.7(6) . . ?
C3_1 N2_1 Cu1_2 136.8(3) . . ?
C3B_1 N2_1 Cu1_2 142.2(6) . . ?
N1_1 N2_1 Cu1_2 112.38(15) . . ?
N1_1 C1_1 C2_1 107.6(5) . . ?
N1_1 C1_1 C4_1 121.2(5) . . ?
C2_1 C1_1 C4_1 131.1(5) . . ?
C1_1 C2_1 C3_1 107.1(5) . . ?
C1_1 C2_1 C12_1 127.3(6) . . ?
C3_1 C2_1 C12_1 125.3(5) . . ?
N2_1 C3_1 C2_1 107.1(5) . . ?
N2_1 C3_1 C8_1 119.6(5) . . ?
C2_1 C3_1 C8_1 133.3(5) . . ?
C7_1 C4_1 C5_1 111.0(6) . . ?
C7_1 C4_1 C1_1 111.9(5) . . ?
C5_1 C4_1 C1_1 111.4(7) . . ?
C7_1 C4_1 C6_1 105.8(6) . . ?
C5_1 C4_1 C6_1 105.6(6) . . ?
C1_1 C4_1 C6_1 110.8(5) . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C4_1 C6_1 H6A_1 109.5 . . ?
C4_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C4_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C4_1 C7_1 H7A_1 109.5 . . ?
C4_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C4_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 C11_1 109.5(6) . . ?
C3_1 C8_1 C10_1 111.2(8) . . ?
C11_1 C8_1 C10_1 107.0(6) . . ?
C3_1 C8_1 C9_1 110.8(6) . . ?
C11_1 C8_1 C9_1 106.7(6) . . ?
C10_1 C8_1 C9_1 111.5(6) . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C8_1 C10_1 H10A_1 109.5 . . ?
C8_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C8_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C8_1 C11_1 H11A_1 109.5 . . ?
C8_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C8_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
F1_1 C12_1 F3_1 104.4(6) . . ?
F1_1 C12_1 F2_1 106.9(6) . . ?
F3_1 C12_1 F2_1 104.9(6) . . ?
F1_1 C12_1 C2_1 113.3(7) . . ?
F3_1 C12_1 C2_1 112.8(5) . . ?
F2_1 C12_1 C2_1 113.7(6) . . ?
N1_1 C1B_1 C2B_1 103.7(9) . . ?
N1_1 C1B_1 C4B_1 117.9(10) . . ?
C2B_1 C1B_1 C4B_1 138.2(10) . . ?
C1B_1 C2B_1 C3B_1 110.0(9) . . ?
C1B_1 C2B_1 C12B_1 123.6(10) . . ?
C3B_1 C2B_1 C12B_1 126.3(10) . . ?
N2_1 C3B_1 C2B_1 106.5(9) . . ?
N2_1 C3B_1 C8B_1 119.5(10) . . ?
C2B_1 C3B_1 C8B_1 133.6(11) . . ?
C1B_1 C4B_1 C6B_1 112.0(10) . . ?
C1B_1 C4B_1 C7B_1 110.9(13) . . ?
C6B_1 C4B_1 C7B_1 112.1(12) . . ?
C1B_1 C4B_1 C5B_1 107.9(13) . . ?
C6B_1 C4B_1 C5B_1 103.8(11) . . ?
C7B_1 C4B_1 C5B_1 109.8(11) . . ?
C4B_1 C5B_1 H5BA_1 109.5 . . ?
C4B_1 C5B_1 H5BB_1 109.5 . . ?
H5BA_1 C5B_1 H5BB_1 109.5 . . ?
C4B_1 C5B_1 H5BC_1 109.5 . . ?
H5BA_1 C5B_1 H5BC_1 109.5 . . ?
H5BB_1 C5B_1 H5BC_1 109.5 . . ?
C4B_1 C6B_1 H6BA_1 109.5 . . ?
C4B_1 C6B_1 H6BB_1 109.5 . . ?
H6BA_1 C6B_1 H6BB_1 109.5 . . ?
C4B_1 C6B_1 H6BC_1 109.5 . . ?
H6BA_1 C6B_1 H6BC_1 109.5 . . ?
H6BB_1 C6B_1 H6BC_1 109.5 . . ?
C4B_1 C7B_1 H7BA_1 109.5 . . ?
C4B_1 C7B_1 H7BB_1 109.5 . . ?
H7BA_1 C7B_1 H7BB_1 109.5 . . ?
C4B_1 C7B_1 H7BC_1 109.5 . . ?
H7BA_1 C7B_1 H7BC_1 109.5 . . ?
H7BB_1 C7B_1 H7BC_1 109.5 . . ?
C3B_1 C8B_1 C11B_1 111.8(11) . . ?
C3B_1 C8B_1 C10B_1 110.8(12) . . ?
C11B_1 C8B_1 C10B_1 105.0(11) . . ?
C3B_1 C8B_1 C9B_1 111.6(14) . . ?
C11B_1 C8B_1 C9B_1 108.0(11) . . ?
C10B_1 C8B_1 C9B_1 109.5(12) . . ?
C8B_1 C9B_1 H9BA_1 109.5 . . ?
C8B_1 C9B_1 H9BB_1 109.5 . . ?
H9BA_1 C9B_1 H9BB_1 109.5 . . ?
C8B_1 C9B_1 H9BC_1 109.5 . . ?
H9BA_1 C9B_1 H9BC_1 109.5 . . ?
H9BB_1 C9B_1 H9BC_1 109.5 . . ?
C8B_1 C10B_1 H10D_1 109.5 . . ?
C8B_1 C10B_1 H10E_1 109.5 . . ?
H10D_1 C10B_1 H10E_1 109.5 . . ?
C8B_1 C10B_1 H10F_1 109.5 . . ?
H10D_1 C10B_1 H10F_1 109.5 . . ?
H10E_1 C10B_1 H10F_1 109.5 . . ?
C8B_1 C11B_1 H11D_1 109.5 . . ?
C8B_1 C11B_1 H11E_1 109.5 . . ?
H11D_1 C11B_1 H11E_1 109.5 . . ?
C8B_1 C11B_1 H11F_1 109.5 . . ?
H11D_1 C11B_1 H11F_1 109.5 . . ?
H11E_1 C11B_1 H11F_1 109.5 . . ?
F1B_1 C12B_1 F3B_1 104.7(11) . . ?
F1B_1 C12B_1 F2B_1 109.2(12) . . ?
F3B_1 C12B_1 F2B_1 104.1(10) . . ?
F1B_1 C12B_1 C2B_1 113.2(10) . . ?
F3B_1 C12B_1 C2B_1 113.5(10) . . ?
F2B_1 C12B_1 C2B_1 111.5(12) . . ?
N2_1 Cu1_2 N1_2 171.48(10) . . ?
N2_1 Cu1_2 Cu1_1 66.86(7) . . ?
N1_2 Cu1_2 Cu1_1 105.30(7) . . ?
N2_1 Cu1_2 Cu1_3 115.67(7) . . ?
N1_2 Cu1_2 Cu1_3 65.20(6) . . ?
Cu1_1 Cu1_2 Cu1_3 83.70(3) . . ?
C1B_2 N1_2 N2_2 109.9(6) . . ?
C1_2 N1_2 N2_2 108.4(4) . . ?
C1B_2 N1_2 Cu1_2 136.9(7) . . ?
C1_2 N1_2 Cu1_2 138.0(4) . . ?
N2_2 N1_2 Cu1_2 112.24(14) . . ?
C3B_2 N2_2 N1_2 106.2(6) . . ?
C3_2 N2_2 N1_2 110.6(4) . . ?
C3B_2 N2_2 Cu1_3 139.2(7) . . ?
C3_2 N2_2 Cu1_3 135.3(4) . . ?
N1_2 N2_2 Cu1_3 112.10(14) . . ?
N1_2 C1_2 C2_2 106.8(5) . . ?
N1_2 C1_2 C4_2 117.8(6) . . ?
C2_2 C1_2 C4_2 135.2(6) . . ?
C3_2 C2_2 C1_2 107.5(6) . . ?
C3_2 C2_2 C12_2 123.6(6) . . ?
C1_2 C2_2 C12_2 128.9(7) . . ?
N2_2 C3_2 C2_2 106.4(5) . . ?
N2_2 C3_2 C8_2 119.0(6) . . ?
C2_2 C3_2 C8_2 134.5(6) . . ?
C1_2 C4_2 C7_2 114.0(7) . . ?
C1_2 C4_2 C5_2 112.0(9) . . ?
C7_2 C4_2 C5_2 105.6(7) . . ?
C1_2 C4_2 C6_2 110.5(8) . . ?
C7_2 C4_2 C6_2 104.3(7) . . ?
C5_2 C4_2 C6_2 110.1(8) . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C4_2 C6_2 H6A_2 109.5 . . ?
C4_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C4_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C9_2 C8_2 C11_2 109.7(7) . . ?
C9_2 C8_2 C3_2 110.9(9) . . ?
C11_2 C8_2 C3_2 110.5(7) . . ?
C9_2 C8_2 C10_2 109.4(6) . . ?
C11_2 C8_2 C10_2 104.7(6) . . ?
C3_2 C8_2 C10_2 111.4(7) . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C8_2 C10_2 H10A_2 109.5 . . ?
C8_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C8_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C8_2 C11_2 H11A_2 109.5 . . ?
C8_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C8_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
F2_2 C12_2 F3_2 106.7(6) . . ?
F2_2 C12_2 F1_2 103.2(6) . . ?
F3_2 C12_2 F1_2 106.8(7) . . ?
F2_2 C12_2 C2_2 115.0(6) . . ?
F3_2 C12_2 C2_2 112.4(9) . . ?
F1_2 C12_2 C2_2 112.0(7) . . ?
N1_2 C1B_2 C2B_2 108.8(9) . . ?
N1_2 C1B_2 C4B_2 124.1(11) . . ?
C2B_2 C1B_2 C4B_2 126.9(10) . . ?
C3B_2 C2B_2 C1B_2 104.6(9) . . ?
C3B_2 C2B_2 C12B_2 129.4(11) . . ?
C1B_2 C2B_2 C12B_2 126.0(10) . . ?
N2_2 C3B_2 C2B_2 110.3(9) . . ?
N2_2 C3B_2 C8B_2 118.6(10) . . ?
C2B_2 C3B_2 C8B_2 130.9(10) . . ?
C7B_2 C4B_2 C5B_2 108.6(10) . . ?
C7B_2 C4B_2 C6B_2 111.9(12) . . ?
C5B_2 C4B_2 C6B_2 113.1(11) . . ?
C7B_2 C4B_2 C1B_2 105.4(11) . . ?
C5B_2 C4B_2 C1B_2 108.9(12) . . ?
C6B_2 C4B_2 C1B_2 108.6(15) . . ?
C4B_2 C5B_2 H5BA_2 109.5 . . ?
C4B_2 C5B_2 H5BB_2 109.5 . . ?
H5BA_2 C5B_2 H5BB_2 109.5 . . ?
C4B_2 C5B_2 H5BC_2 109.5 . . ?
H5BA_2 C5B_2 H5BC_2 109.5 . . ?
H5BB_2 C5B_2 H5BC_2 109.5 . . ?
C4B_2 C6B_2 H6BA_2 109.5 . . ?
C4B_2 C6B_2 H6BB_2 109.5 . . ?
H6BA_2 C6B_2 H6BB_2 109.5 . . ?
C4B_2 C6B_2 H6BC_2 109.5 . . ?
H6BA_2 C6B_2 H6BC_2 109.5 . . ?
H6BB_2 C6B_2 H6BC_2 109.5 . . ?
C4B_2 C7B_2 H7BA_2 109.5 . . ?
C4B_2 C7B_2 H7BB_2 109.5 . . ?
H7BA_2 C7B_2 H7BB_2 109.5 . . ?
C4B_2 C7B_2 H7BC_2 109.5 . . ?
H7BA_2 C7B_2 H7BC_2 109.5 . . ?
H7BB_2 C7B_2 H7BC_2 109.5 . . ?
C11B_2 C8B_2 C3B_2 109.9(10) . . ?
C11B_2 C8B_2 C9B_2 110.1(11) . . ?
C3B_2 C8B_2 C9B_2 108.9(12) . . ?
C11B_2 C8B_2 C10B_2 106.3(10) . . ?
C3B_2 C8B_2 C10B_2 109.3(14) . . ?
C9B_2 C8B_2 C10B_2 112.4(11) . . ?
C8B_2 C9B_2 H9BA_2 109.5 . . ?
C8B_2 C9B_2 H9BB_2 109.5 . . ?
H9BA_2 C9B_2 H9BB_2 109.5 . . ?
C8B_2 C9B_2 H9BC_2 109.5 . . ?
H9BA_2 C9B_2 H9BC_2 109.5 . . ?
H9BB_2 C9B_2 H9BC_2 109.5 . . ?
C8B_2 C10B_2 H10D_2 109.5 . . ?
C8B_2 C10B_2 H10E_2 109.5 . . ?
H10D_2 C10B_2 H10E_2 109.5 . . ?
C8B_2 C10B_2 H10F_2 109.5 . . ?
H10D_2 C10B_2 H10F_2 109.5 . . ?
H10E_2 C10B_2 H10F_2 109.5 . . ?
C8B_2 C11B_2 H11D_2 109.5 . . ?
C8B_2 C11B_2 H11E_2 109.5 . . ?
H11D_2 C11B_2 H11E_2 109.5 . . ?
C8B_2 C11B_2 H11F_2 109.5 . . ?
H11D_2 C11B_2 H11F_2 109.5 . . ?
H11E_2 C11B_2 H11F_2 109.5 . . ?
F3B_2 C12B_2 F1B_2 106.0(9) . . ?
F3B_2 C12B_2 F2B_2 107.9(11) . . ?
F1B_2 C12B_2 F2B_2 102.5(9) . . ?
F3B_2 C12B_2 C2B_2 113.5(11) . . ?
F1B_2 C12B_2 C2B_2 116.2(10) . . ?
F2B_2 C12B_2 C2B_2 109.9(13) . . ?
N2_2 Cu1_3 N1_3 171.81(10) . . ?
N2_2 Cu1_3 Cu1_4 116.74(7) . . ?
N1_3 Cu1_3 Cu1_4 66.48(7) . . ?
N2_2 Cu1_3 Cu1_2 65.72(6) . . ?
N1_3 Cu1_3 Cu1_2 107.34(7) . . ?
Cu1_4 Cu1_3 Cu1_2 91.24(2) . . ?
C1_3 N1_3 N2_3 109.6(2) . . ?
C1_3 N1_3 Cu1_3 133.98(18) . . ?
N2_3 N1_3 Cu1_3 112.00(15) . . ?
C3_3 N2_3 N1_3 108.9(2) . . ?
C3_3 N2_3 Cu1_4 140.77(19) . . ?
N1_3 N2_3 Cu1_4 110.33(15) . . ?
N1_3 C1_3 C2_3 107.3(2) . . ?
N1_3 C1_3 C4_3 119.8(2) . . ?
C2_3 C1_3 C4_3 132.9(2) . . ?
C3_3 C2_3 C1_3 106.6(2) . . ?
C3_3 C2_3 C12_3 127.1(3) . . ?
C1_3 C2_3 C12_3 126.2(3) . . ?
N2_3 C3_3 C2_3 107.7(2) . . ?
N2_3 C3_3 C8_3 119.1(3) . . ?
C2_3 C3_3 C8_3 133.3(2) . . ?
C1_3 C4_3 C7_3 111.4(3) . . ?
C1_3 C4_3 C5_3 110.6(3) . . ?
C7_3 C4_3 C5_3 111.0(3) . . ?
C1_3 C4_3 C6_3 110.3(3) . . ?
C7_3 C4_3 C6_3 106.4(4) . . ?
C5_3 C4_3 C6_3 107.0(4) . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C4_3 C6_3 H6A_3 109.5 . . ?
C4_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C4_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C10_3 C8_3 C3_3 108.8(3) . . ?
C10_3 C8_3 C11_3 110.0(3) . . ?
C3_3 C8_3 C11_3 111.7(3) . . ?
C10_3 C8_3 C9_3 109.3(4) . . ?
C3_3 C8_3 C9_3 110.1(3) . . ?
C11_3 C8_3 C9_3 106.9(4) . . ?
C8_3 C9_3 H9A_3 109.5 . . ?
C8_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C8_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C8_3 C10_3 H10A_3 109.5 . . ?
C8_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C8_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C8_3 C11_3 H11A_3 109.5 . . ?
C8_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C8_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
F2_3 C12_3 F3_3 106.4(4) . . ?
F2_3 C12_3 F1_3 106.4(4) . . ?
F3_3 C12_3 F1_3 104.3(4) . . ?
F2_3 C12_3 C2_3 113.9(4) . . ?
F3_3 C12_3 C2_3 113.1(4) . . ?
F1_3 C12_3 C2_3 112.1(4) . . ?
N1_4 Cu1_4 N2_3 169.72(11) . . ?
N1_4 Cu1_4 Cu1_3 102.90(9) . . ?
N2_3 Cu1_4 Cu1_3 66.93(7) . . ?
N1_4 Cu1_4 Cu1_1 65.93(8) . . ?
N2_3 Cu1_4 Cu1_1 113.08(7) . . ?
Cu1_3 Cu1_4 Cu1_1 84.95(2) . . ?
C1_4 N1_4 N2_4 109.1(5) . . ?
C1B_4 N1_4 N2_4 108.0(6) . . ?
C1_4 N1_4 Cu1_4 137.9(5) . . ?
C1B_4 N1_4 Cu1_4 137.8(7) . . ?
N2_4 N1_4 Cu1_4 112.11(17) . . ?
C3_4 N2_4 N1_4 110.0(5) . . ?
C3B_4 N2_4 N1_4 109.6(6) . . ?
C3_4 N2_4 Cu1_1 138.0(6) . . ?
C3B_4 N2_4 Cu1_1 138.3(7) . . ?
N1_4 N2_4 Cu1_1 110.56(17) . . ?
N1_4 C1_4 C2_4 106.5(7) . . ?
N1_4 C1_4 C4_4 117.8(8) . . ?
C2_4 C1_4 C4_4 134.9(8) . . ?
C3_4 C2_4 C1_4 108.3(7) . . ?
C3_4 C2_4 C12_4 125.3(8) . . ?
C1_4 C2_4 C12_4 126.3(8) . . ?
N2_4 C3_4 C2_4 105.9(7) . . ?
N2_4 C3_4 C8_4 121.3(8) . . ?
C2_4 C3_4 C8_4 132.8(8) . . ?
C7_4 C4_4 C5_4 103.3(9) . . ?
C7_4 C4_4 C6_4 110.1(9) . . ?
C5_4 C4_4 C6_4 108.1(9) . . ?
C7_4 C4_4 C1_4 113.2(8) . . ?
C5_4 C4_4 C1_4 110.6(10) . . ?
C6_4 C4_4 C1_4 111.1(10) . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C4_4 C6_4 H6A_4 109.5 . . ?
C4_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C4_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C3_4 C8_4 C10_4 111.3(11) . . ?
C3_4 C8_4 C11_4 109.3(8) . . ?
C10_4 C8_4 C11_4 109.5(10) . . ?
C3_4 C8_4 C9_4 110.3(11) . . ?
C10_4 C8_4 C9_4 112.1(10) . . ?
C11_4 C8_4 C9_4 104.1(9) . . ?
C8_4 C9_4 H9A_4 109.5 . . ?
C8_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C8_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C8_4 C10_4 H10A_4 109.5 . . ?
C8_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C8_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C8_4 C11_4 H11A_4 109.5 . . ?
C8_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C8_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
F2_4 C12_4 F3_4 109.8(10) . . ?
F2_4 C12_4 F1_4 107.5(10) . . ?
F3_4 C12_4 F1_4 101.5(9) . . ?
F2_4 C12_4 C2_4 112.5(11) . . ?
F3_4 C12_4 C2_4 112.5(10) . . ?
F1_4 C12_4 C2_4 112.4(9) . . ?
N1_4 C1B_4 C2B_4 108.4(8) . . ?
N1_4 C1B_4 C4B_4 122.2(9) . . ?
C2B_4 C1B_4 C4B_4 129.3(10) . . ?
C3B_4 C2B_4 C1B_4 105.9(9) . . ?
C3B_4 C2B_4 C12B_4 127.6(10) . . ?
C1B_4 C2B_4 C12B_4 126.5(10) . . ?
N2_4 C3B_4 C2B_4 107.9(9) . . ?
N2_4 C3B_4 C8B_4 119.1(10) . . ?
C2B_4 C3B_4 C8B_4 132.9(10) . . ?
C7B_4 C4B_4 C5B_4 117.0(11) . . ?
C7B_4 C4B_4 C1B_4 111.6(10) . . ?
C5B_4 C4B_4 C1B_4 110.2(12) . . ?
C7B_4 C4B_4 C6B_4 96.6(11) . . ?
C5B_4 C4B_4 C6B_4 107.7(10) . . ?
C1B_4 C4B_4 C6B_4 113.0(12) . . ?
C4B_4 C5B_4 H5BA_4 109.5 . . ?
C4B_4 C5B_4 H5BB_4 109.5 . . ?
H5BA_4 C5B_4 H5BB_4 109.5 . . ?
C4B_4 C5B_4 H5BC_4 109.5 . . ?
H5BA_4 C5B_4 H5BC_4 109.5 . . ?
H5BB_4 C5B_4 H5BC_4 109.5 . . ?
C4B_4 C6B_4 H6BA_4 109.5 . . ?
C4B_4 C6B_4 H6BB_4 109.5 . . ?
H6BA_4 C6B_4 H6BB_4 109.5 . . ?
C4B_4 C6B_4 H6BC_4 109.5 . . ?
H6BA_4 C6B_4 H6BC_4 109.5 . . ?
H6BB_4 C6B_4 H6BC_4 109.5 . . ?
C4B_4 C7B_4 H7BA_4 109.5 . . ?
C4B_4 C7B_4 H7BB_4 109.5 . . ?
H7BA_4 C7B_4 H7BB_4 109.5 . . ?
C4B_4 C7B_4 H7BC_4 109.5 . . ?
H7BA_4 C7B_4 H7BC_4 109.5 . . ?
H7BB_4 C7B_4 H7BC_4 109.5 . . ?
C3B_4 C8B_4 C10B_4 111.8(12) . . ?
C3B_4 C8B_4 C11B_4 111.5(11) . . ?
C10B_4 C8B_4 C11B_4 107.0(10) . . ?
C3B_4 C8B_4 C9B_4 108.8(14) . . ?
C10B_4 C8B_4 C9B_4 109.0(11) . . ?
C11B_4 C8B_4 C9B_4 108.6(10) . . ?
C8B_4 C9B_4 H9BA_4 109.5 . . ?
C8B_4 C9B_4 H9BB_4 109.5 . . ?
H9BA_4 C9B_4 H9BB_4 109.5 . . ?
C8B_4 C9B_4 H9BC_4 109.5 . . ?
H9BA_4 C9B_4 H9BC_4 109.5 . . ?
H9BB_4 C9B_4 H9BC_4 109.5 . . ?
C8B_4 C10B_4 H10D_4 109.5 . . ?
C8B_4 C10B_4 H10E_4 109.5 . . ?
H10D_4 C10B_4 H10E_4 109.5 . . ?
C8B_4 C10B_4 H10F_4 109.5 . . ?
H10D_4 C10B_4 H10F_4 109.5 . . ?
H10E_4 C10B_4 H10F_4 109.5 . . ?
C8B_4 C11B_4 H11D_4 109.5 . . ?
C8B_4 C11B_4 H11E_4 109.5 . . ?
H11D_4 C11B_4 H11E_4 109.5 . . ?
C8B_4 C11B_4 H11F_4 109.5 . . ?
H11D_4 C11B_4 H11F_4 109.5 . . ?
H11E_4 C11B_4 H11F_4 109.5 . . ?
F2B_4 C12B_4 F3B_4 106.8(12) . . ?
F2B_4 C12B_4 F1B_4 98.1(11) . . ?
F3B_4 C12B_4 F1B_4 110.8(13) . . ?
F2B_4 C12B_4 C2B_4 113.8(12) . . ?
F3B_4 C12B_4 C2B_4 116.4(14) . . ?
F1B_4 C12B_4 C2B_4 109.4(11) . . ?

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
Cu1_2 Cu1_1 N1_1 C1B_1 -174.3(19) . . . . ?
Cu1_4 Cu1_1 N1_1 C1B_1 100.2(19) . . . . ?
Cu1_2 Cu1_1 N1_1 C1_1 -177.1(10) . . . . ?
Cu1_4 Cu1_1 N1_1 C1_1 97.4(10) . . . . ?
Cu1_2 Cu1_1 N1_1 N2_1 8.61(15) . . . . ?
Cu1_4 Cu1_1 N1_1 N2_1 -76.90(18) . . . . ?
C1_1 N1_1 N2_1 C3_1 0.2(10) . . . . ?
Cu1_1 N1_1 N2_1 C3_1 176.2(7) . . . . ?
C1B_1 N1_1 N2_1 C3B_1 -3(2) . . . . ?
Cu1_1 N1_1 N2_1 C3B_1 174.6(15) . . . . ?
C1B_1 N1_1 N2_1 Cu1_2 169.4(16) . . . . ?
C1_1 N1_1 N2_1 Cu1_2 170.9(7) . . . . ?
Cu1_1 N1_1 N2_1 Cu1_2 -13.0(2) . . . . ?
N2_1 N1_1 C1_1 C2_1 -2.2(11) . . . . ?
Cu1_1 N1_1 C1_1 C2_1 -176.6(6) . . . . ?
N2_1 N1_1 C1_1 C4_1 177.8(8) . . . . ?
Cu1_1 N1_1 C1_1 C4_1 3.4(17) . . . . ?
N1_1 C1_1 C2_1 C3_1 3.3(14) . . . . ?
C4_1 C1_1 C2_1 C3_1 -176.7(13) . . . . ?
N1_1 C1_1 C2_1 C12_1 -170.8(10) . . . . ?
C4_1 C1_1 C2_1 C12_1 9(2) . . . . ?
N1_1 N2_1 C3_1 C2_1 1.9(12) . . . . ?
Cu1_2 N2_1 C3_1 C2_1 -165.6(6) . . . . ?
N1_1 N2_1 C3_1 C8_1 -177.3(9) . . . . ?
Cu1_2 N2_1 C3_1 C8_1 15.2(18) . . . . ?
C1_1 C2_1 C3_1 N2_1 -3.2(14) . . . . ?
C12_1 C2_1 C3_1 N2_1 171.0(10) . . . . ?
C1_1 C2_1 C3_1 C8_1 175.9(14) . . . . ?
C12_1 C2_1 C3_1 C8_1 -10(2) . . . . ?
N1_1 C1_1 C4_1 C7_1 -135.0(10) . . . . ?
C2_1 C1_1 C4_1 C7_1 45.0(16) . . . . ?
N1_1 C1_1 C4_1 C5_1 100.1(11) . . . . ?
C2_1 C1_1 C4_1 C5_1 -79.9(15) . . . . ?
N1_1 C1_1 C4_1 C6_1 -17.1(13) . . . . ?
C2_1 C1_1 C4_1 C6_1 162.9(13) . . . . ?
N2_1 C3_1 C8_1 C11_1 20.8(14) . . . . ?
C2_1 C3_1 C8_1 C11_1 -158.2(14) . . . . ?
N2_1 C3_1 C8_1 C10_1 -97.2(12) . . . . ?
C2_1 C3_1 C8_1 C10_1 83.8(16) . . . . ?
N2_1 C3_1 C8_1 C9_1 138.2(11) . . . . ?
C2_1 C3_1 C8_1 C9_1 -40.8(18) . . . . ?
C1_1 C2_1 C12_1 F1_1 -97.2(13) . . . . ?
C3_1 C2_1 C12_1 F1_1 89.7(13) . . . . ?
C1_1 C2_1 C12_1 F3_1 144.4(11) . . . . ?
C3_1 C2_1 C12_1 F3_1 -28.7(14) . . . . ?
C1_1 C2_1 C12_1 F2_1 25.0(15) . . . . ?
C3_1 C2_1 C12_1 F2_1 -148.0(12) . . . . ?
N2_1 N1_1 C1B_1 C2B_1 5(3) . . . . ?
Cu1_1 N1_1 C1B_1 C2B_1 -171.6(11) . . . . ?
N2_1 N1_1 C1B_1 C4B_1 -179.1(15) . . . . ?
Cu1_1 N1_1 C1B_1 C4B_1 4(3) . . . . ?
N1_1 C1B_1 C2B_1 C3B_1 -6(3) . . . . ?
C4B_1 C1B_1 C2B_1 C3B_1 -180(3) . . . . ?
N1_1 C1B_1 C2B_1 C12B_1 171.7(19) . . . . ?
C4B_1 C1B_1 C2B_1 C12B_1 -2(5) . . . . ?
N1_1 N2_1 C3B_1 C2B_1 -1(2) . . . . ?
Cu1_2 N2_1 C3B_1 C2B_1 -169.2(11) . . . . ?
N1_1 N2_1 C3B_1 C8B_1 -174.6(19) . . . . ?
Cu1_2 N2_1 C3B_1 C8B_1 17(4) . . . . ?
C1B_1 C2B_1 C3B_1 N2_1 4(3) . . . . ?
C12B_1 C2B_1 C3B_1 N2_1 -173.2(19) . . . . ?
C1B_1 C2B_1 C3B_1 C8B_1 177(3) . . . . ?
C12B_1 C2B_1 C3B_1 C8B_1 -1(5) . . . . ?
N1_1 C1B_1 C4B_1 C6B_1 25(3) . . . . ?
C2B_1 C1B_1 C4B_1 C6B_1 -162(3) . . . . ?
N1_1 C1B_1 C4B_1 C7B_1 -101(2) . . . . ?
C2B_1 C1B_1 C4B_1 C7B_1 72(4) . . . . ?
N1_1 C1B_1 C4B_1 C5B_1 138(2) . . . . ?
C2B_1 C1B_1 C4B_1 C5B_1 -48(4) . . . . ?
N2_1 C3B_1 C8B_1 C11B_1 -21(3) . . . . ?
C2B_1 C3B_1 C8B_1 C11B_1 167(3) . . . . ?
N2_1 C3B_1 C8B_1 C10B_1 -138(2) . . . . ?
C2B_1 C3B_1 C8B_1 C10B_1 50(4) . . . . ?
N2_1 C3B_1 C8B_1 C9B_1 100(2) . . . . ?
C2B_1 C3B_1 C8B_1 C9B_1 -72(3) . . . . ?
C1B_1 C2B_1 C12B_1 F1B_1 -144(2) . . . . ?
C3B_1 C2B_1 C12B_1 F1B_1 33(3) . . . . ?
C1B_1 C2B_1 C12B_1 F3B_1 -25(3) . . . . ?
C3B_1 C2B_1 C12B_1 F3B_1 152(2) . . . . ?
C1B_1 C2B_1 C12B_1 F2B_1 93(3) . . . . ?
C3B_1 C2B_1 C12B_1 F2B_1 -90(3) . . . . ?
C3_1 N2_1 Cu1_2 Cu1_1 175.9(10) . . . . ?
C3B_1 N2_1 Cu1_2 Cu1_1 177(2) . . . . ?
N1_1 N2_1 Cu1_2 Cu1_1 8.61(15) . . . . ?
C3_1 N2_1 Cu1_2 Cu1_3 -113.9(10) . . . . ?
C3B_1 N2_1 Cu1_2 Cu1_3 -113(2) . . . . ?
N1_1 N2_1 Cu1_2 Cu1_3 78.87(18) . . . . ?
Cu1_1 Cu1_2 N1_2 C1B_2 -108(2) . . . . ?
Cu1_3 Cu1_2 N1_2 C1B_2 177(2) . . . . ?
Cu1_1 Cu1_2 N1_2 C1_2 -104.9(13) . . . . ?
Cu1_3 Cu1_2 N1_2 C1_2 179.6(13) . . . . ?
Cu1_1 Cu1_2 N1_2 N2_2 59.47(18) . . . . ?
Cu1_3 Cu1_2 N1_2 N2_2 -15.96(14) . . . . ?
C1B_2 N1_2 N2_2 C3B_2 1(2) . . . . ?
Cu1_2 N1_2 N2_2 C3B_2 -169.5(14) . . . . ?
C1_2 N1_2 N2_2 C3_2 0.2(13) . . . . ?
Cu1_2 N1_2 N2_2 C3_2 -168.9(9) . . . . ?
C1B_2 N1_2 N2_2 Cu1_3 -164.6(17) . . . . ?
C1_2 N1_2 N2_2 Cu1_3 -166.3(9) . . . . ?
Cu1_2 N1_2 N2_2 Cu1_3 24.6(2) . . . . ?
N2_2 N1_2 C1_2 C2_2 2.9(16) . . . . ?
Cu1_2 N1_2 C1_2 C2_2 167.7(8) . . . . ?
N2_2 N1_2 C1_2 C4_2 179.4(11) . . . . ?
Cu1_2 N1_2 C1_2 C4_2 -16(2) . . . . ?
N1_2 C1_2 C2_2 C3_2 -5(2) . . . . ?
C4_2 C1_2 C2_2 C3_2 179.6(18) . . . . ?
N1_2 C1_2 C2_2 C12_2 173.7(13) . . . . ?
C4_2 C1_2 C2_2 C12_2 -2(3) . . . . ?
N1_2 N2_2 C3_2 C2_2 -3.2(15) . . . . ?
Cu1_3 N2_2 C3_2 C2_2 158.9(8) . . . . ?
N1_2 N2_2 C3_2 C8_2 178.5(10) . . . . ?
Cu1_3 N2_2 C3_2 C8_2 -19(2) . . . . ?
C1_2 C2_2 C3_2 N2_2 4.9(19) . . . . ?
C12_2 C2_2 C3_2 N2_2 -173.7(12) . . . . ?
C1_2 C2_2 C3_2 C8_2 -177.2(18) . . . . ?
C12_2 C2_2 C3_2 C8_2 4(3) . . . . ?
N1_2 C1_2 C4_2 C7_2 -5.6(18) . . . . ?
C2_2 C1_2 C4_2 C7_2 170(2) . . . . ?
N1_2 C1_2 C4_2 C5_2 114.2(15) . . . . ?
C2_2 C1_2 C4_2 C5_2 -71(2) . . . . ?
N1_2 C1_2 C4_2 C6_2 -122.7(13) . . . . ?
C2_2 C1_2 C4_2 C6_2 53(2) . . . . ?
N2_2 C3_2 C8_2 C9_2 96.0(14) . . . . ?
C2_2 C3_2 C8_2 C9_2 -82(2) . . . . ?
N2_2 C3_2 C8_2 C11_2 -25.9(16) . . . . ?
C2_2 C3_2 C8_2 C11_2 156.4(19) . . . . ?
N2_2 C3_2 C8_2 C10_2 -141.9(12) . . . . ?
C2_2 C3_2 C8_2 C10_2 40(2) . . . . ?
C3_2 C2_2 C12_2 F2_2 34.7(19) . . . . ?
C1_2 C2_2 C12_2 F2_2 -143.6(17) . . . . ?
C3_2 C2_2 C12_2 F3_2 -87.7(17) . . . . ?
C1_2 C2_2 C12_2 F3_2 94.0(19) . . . . ?
C3_2 C2_2 C12_2 F1_2 152.1(15) . . . . ?
C1_2 C2_2 C12_2 F1_2 -26(2) . . . . ?
N2_2 N1_2 C1B_2 C2B_2 -4(3) . . . . ?
Cu1_2 N1_2 C1B_2 C2B_2 163.5(14) . . . . ?
N2_2 N1_2 C1B_2 C4B_2 -179(2) . . . . ?
Cu1_2 N1_2 C1B_2 C4B_2 -11(4) . . . . ?
N1_2 C1B_2 C2B_2 C3B_2 5(4) . . . . ?
C4B_2 C1B_2 C2B_2 C3B_2 180(3) . . . . ?
N1_2 C1B_2 C2B_2 C12B_2 -176(2) . . . . ?
C4B_2 C1B_2 C2B_2 C12B_2 -1(5) . . . . ?
N1_2 N2_2 C3B_2 C2B_2 2(3) . . . . ?
Cu1_3 N2_2 C3B_2 C2B_2 161.7(14) . . . . ?
N1_2 N2_2 C3B_2 C8B_2 176.9(17) . . . . ?
Cu1_3 N2_2 C3B_2 C8B_2 -23(4) . . . . ?
C1B_2 C2B_2 C3B_2 N2_2 -4(3) . . . . ?
C12B_2 C2B_2 C3B_2 N2_2 176(2) . . . . ?
C1B_2 C2B_2 C3B_2 C8B_2 -178(3) . . . . ?
C12B_2 C2B_2 C3B_2 C8B_2 2(5) . . . . ?
N1_2 C1B_2 C4B_2 C7B_2 20(3) . . . . ?
C2B_2 C1B_2 C4B_2 C7B_2 -154(3) . . . . ?
N1_2 C1B_2 C4B_2 C5B_2 136(3) . . . . ?
C2B_2 C1B_2 C4B_2 C5B_2 -38(4) . . . . ?
N1_2 C1B_2 C4B_2 C6B_2 -100(3) . . . . ?
C2B_2 C1B_2 C4B_2 C6B_2 86(3) . . . . ?
N2_2 C3B_2 C8B_2 C11B_2 17(3) . . . . ?
C2B_2 C3B_2 C8B_2 C11B_2 -170(3) . . . . ?
N2_2 C3B_2 C8B_2 C9B_2 137(2) . . . . ?
C2B_2 C3B_2 C8B_2 C9B_2 -49(4) . . . . ?
N2_2 C3B_2 C8B_2 C10B_2 -100(2) . . . . ?
C2B_2 C3B_2 C8B_2 C10B_2 74(3) . . . . ?
C3B_2 C2B_2 C12B_2 F3B_2 -36(3) . . . . ?
C1B_2 C2B_2 C12B_2 F3B_2 145(3) . . . . ?
C3B_2 C2B_2 C12B_2 F1B_2 -159(3) . . . . ?
C1B_2 C2B_2 C12B_2 F1B_2 22(4) . . . . ?
C3B_2 C2B_2 C12B_2 F2B_2 85(3) . . . . ?
C1B_2 C2B_2 C12B_2 F2B_2 -94(3) . . . . ?
C3B_2 N2_2 Cu1_3 Cu1_4 107(2) . . . . ?
C3_2 N2_2 Cu1_3 Cu1_4 103.7(11) . . . . ?
N1_2 N2_2 Cu1_3 Cu1_4 -94.41(17) . . . . ?
C3B_2 N2_2 Cu1_3 Cu1_2 -175(2) . . . . ?
C3_2 N2_2 Cu1_3 Cu1_2 -177.9(11) . . . . ?
N1_2 N2_2 Cu1_3 Cu1_2 -15.98(15) . . . . ?
Cu1_4 Cu1_3 N1_3 C1_3 168.5(3) . . . . ?
Cu1_2 Cu1_3 N1_3 C1_3 84.9(3) . . . . ?
Cu1_4 Cu1_3 N1_3 N2_3 15.41(14) . . . . ?
Cu1_2 Cu1_3 N1_3 N2_3 -68.21(17) . . . . ?
C1_3 N1_3 N2_3 C3_3 -0.9(3) . . . . ?
Cu1_3 N1_3 N2_3 C3_3 158.93(18) . . . . ?
C1_3 N1_3 N2_3 Cu1_4 177.31(18) . . . . ?
Cu1_3 N1_3 N2_3 Cu1_4 -22.9(2) . . . . ?
N2_3 N1_3 C1_3 C2_3 1.4(3) . . . . ?
Cu1_3 N1_3 C1_3 C2_3 -152.2(2) . . . . ?
N2_3 N1_3 C1_3 C4_3 -176.9(2) . . . . ?
Cu1_3 N1_3 C1_3 C4_3 29.5(4) . . . . ?
N1_3 C1_3 C2_3 C3_3 -1.4(3) . . . . ?
C4_3 C1_3 C2_3 C3_3 176.6(3) . . . . ?
N1_3 C1_3 C2_3 C12_3 175.6(3) . . . . ?
C4_3 C1_3 C2_3 C12_3 -6.4(6) . . . . ?
N1_3 N2_3 C3_3 C2_3 -0.1(3) . . . . ?
Cu1_4 N2_3 C3_3 C2_3 -177.4(2) . . . . ?
N1_3 N2_3 C3_3 C8_3 -178.8(3) . . . . ?
Cu1_4 N2_3 C3_3 C8_3 3.9(5) . . . . ?
C1_3 C2_3 C3_3 N2_3 0.9(3) . . . . ?
C12_3 C2_3 C3_3 N2_3 -176.1(3) . . . . ?
C1_3 C2_3 C3_3 C8_3 179.3(3) . . . . ?
C12_3 C2_3 C3_3 C8_3 2.4(6) . . . . ?
N1_3 C1_3 C4_3 C7_3 136.8(4) . . . . ?
C2_3 C1_3 C4_3 C7_3 -41.0(5) . . . . ?
N1_3 C1_3 C4_3 C5_3 -99.3(4) . . . . ?
C2_3 C1_3 C4_3 C5_3 82.9(4) . . . . ?
N1_3 C1_3 C4_3 C6_3 18.8(4) . . . . ?
C2_3 C1_3 C4_3 C6_3 -159.0(4) . . . . ?
N2_3 C3_3 C8_3 C10_3 101.0(4) . . . . ?
C2_3 C3_3 C8_3 C10_3 -77.3(5) . . . . ?
N2_3 C3_3 C8_3 C11_3 -137.4(3) . . . . ?
C2_3 C3_3 C8_3 C11_3 44.3(5) . . . . ?
N2_3 C3_3 C8_3 C9_3 -18.8(5) . . . . ?
C2_3 C3_3 C8_3 C9_3 162.9(4) . . . . ?
C3_3 C2_3 C12_3 F2_3 -93.2(5) . . . . ?
C1_3 C2_3 C12_3 F2_3 90.4(5) . . . . ?
C3_3 C2_3 C12_3 F3_3 28.4(6) . . . . ?
C1_3 C2_3 C12_3 F3_3 -148.1(4) . . . . ?
C3_3 C2_3 C12_3 F1_3 145.9(4) . . . . ?
C1_3 C2_3 C12_3 F1_3 -30.5(6) . . . . ?
C3_3 N2_3 Cu1_4 N1_4 -176.5(5) . . . . ?
N1_3 N2_3 Cu1_4 N1_4 6.2(7) . . . . ?
C3_3 N2_3 Cu1_4 Cu1_3 -167.6(3) . . . . ?
N1_3 N2_3 Cu1_4 Cu1_3 15.09(14) . . . . ?
C3_3 N2_3 Cu1_4 Cu1_1 -94.2(3) . . . . ?
N1_3 N2_3 Cu1_4 Cu1_1 88.50(16) . . . . ?
N2_3 Cu1_4 N1_4 C1_4 -96.0(17) . . . . ?
Cu1_3 Cu1_4 N1_4 C1_4 -104.4(16) . . . . ?
Cu1_1 Cu1_4 N1_4 C1_4 177.2(16) . . . . ?
N2_3 Cu1_4 N1_4 C1B_4 -90(2) . . . . ?
Cu1_3 Cu1_4 N1_4 C1B_4 -98(2) . . . . ?
Cu1_1 Cu1_4 N1_4 C1B_4 -177(2) . . . . ?
N2_3 Cu1_4 N1_4 N2_4 71.4(7) . . . . ?
Cu1_3 Cu1_4 N1_4 N2_4 63.0(2) . . . . ?
Cu1_1 Cu1_4 N1_4 N2_4 -15.35(19) . . . . ?
C1_4 N1_4 N2_4 C3_4 3.1(18) . . . . ?
Cu1_4 N1_4 N2_4 C3_4 -168.0(13) . . . . ?
C1B_4 N1_4 N2_4 C3B_4 -1(2) . . . . ?
Cu1_4 N1_4 N2_4 C3B_4 -168.2(17) . . . . ?
C1_4 N1_4 N2_4 Cu1_1 -165.8(12) . . . . ?
C1B_4 N1_4 N2_4 Cu1_1 -170.1(14) . . . . ?
Cu1_4 N1_4 N2_4 Cu1_1 23.1(3) . . . . ?
Cu1_2 Cu1_1 N2_4 C3_4 99.0(18) . . . . ?
Cu1_4 Cu1_1 N2_4 C3_4 -179.5(18) . . . . ?
Cu1_2 Cu1_1 N2_4 C3B_4 99(2) . . . . ?
Cu1_4 Cu1_1 N2_4 C3B_4 -179(2) . . . . ?
Cu1_2 Cu1_1 N2_4 N1_4 -96.6(2) . . . . ?
Cu1_4 Cu1_1 N2_4 N1_4 -15.14(18) . . . . ?
N2_4 N1_4 C1_4 C2_4 -1.5(19) . . . . ?
Cu1_4 N1_4 C1_4 C2_4 166.2(10) . . . . ?
N2_4 N1_4 C1_4 C4_4 169.4(12) . . . . ?
Cu1_4 N1_4 C1_4 C4_4 -23(3) . . . . ?
N1_4 C1_4 C2_4 C3_4 -1(3) . . . . ?
C4_4 C1_4 C2_4 C3_4 -169(2) . . . . ?
N1_4 C1_4 C2_4 C12_4 -177.9(18) . . . . ?
C4_4 C1_4 C2_4 C12_4 13(4) . . . . ?
N1_4 N2_4 C3_4 C2_4 -3(2) . . . . ?
Cu1_1 N2_4 C3_4 C2_4 161.1(10) . . . . ?
N1_4 N2_4 C3_4 C8_4 175.0(15) . . . . ?
Cu1_1 N2_4 C3_4 C8_4 -21(3) . . . . ?
C1_4 C2_4 C3_4 N2_4 2(3) . . . . ?
C12_4 C2_4 C3_4 N2_4 179.8(17) . . . . ?
C1_4 C2_4 C3_4 C8_4 -176(2) . . . . ?
C12_4 C2_4 C3_4 C8_4 2(4) . . . . ?
N1_4 C1_4 C4_4 C7_4 3(2) . . . . ?
C2_4 C1_4 C4_4 C7_4 171(2) . . . . ?
N1_4 C1_4 C4_4 C5_4 -112.2(17) . . . . ?
C2_4 C1_4 C4_4 C5_4 55(3) . . . . ?
N1_4 C1_4 C4_4 C6_4 127.7(17) . . . . ?
C2_4 C1_4 C4_4 C6_4 -65(3) . . . . ?
N2_4 C3_4 C8_4 C10_4 111(2) . . . . ?
C2_4 C3_4 C8_4 C10_4 -71(3) . . . . ?
N2_4 C3_4 C8_4 C11_4 -10(3) . . . . ?
C2_4 C3_4 C8_4 C11_4 168(3) . . . . ?
N2_4 C3_4 C8_4 C9_4 -124(2) . . . . ?
C2_4 C3_4 C8_4 C9_4 54(3) . . . . ?
C3_4 C2_4 C12_4 F2_4 89(2) . . . . ?
C1_4 C2_4 C12_4 F2_4 -94(2) . . . . ?
C3_4 C2_4 C12_4 F3_4 -146(2) . . . . ?
C1_4 C2_4 C12_4 F3_4 31(3) . . . . ?
C3_4 C2_4 C12_4 F1_4 -32(3) . . . . ?
C1_4 C2_4 C12_4 F1_4 144(2) . . . . ?
N2_4 N1_4 C1B_4 C2B_4 0(2) . . . . ?
Cu1_4 N1_4 C1B_4 C2B_4 161.3(13) . . . . ?
N2_4 N1_4 C1B_4 C4B_4 -176.2(18) . . . . ?
Cu1_4 N1_4 C1B_4 C4B_4 -15(4) . . . . ?
N1_4 C1B_4 C2B_4 C3B_4 2(3) . . . . ?
C4B_4 C1B_4 C2B_4 C3B_4 177(3) . . . . ?
N1_4 C1B_4 C2B_4 C12B_4 -177(2) . . . . ?
C4B_4 C1B_4 C2B_4 C12B_4 -2(4) . . . . ?
N1_4 N2_4 C3B_4 C2B_4 3(3) . . . . ?
Cu1_1 N2_4 C3B_4 C2B_4 166.6(13) . . . . ?
N1_4 N2_4 C3B_4 C8B_4 179.0(18) . . . . ?
Cu1_1 N2_4 C3B_4 C8B_4 -17(4) . . . . ?
C1B_4 C2B_4 C3B_4 N2_4 -3(3) . . . . ?
C12B_4 C2B_4 C3B_4 N2_4 176(2) . . . . ?
C1B_4 C2B_4 C3B_4 C8B_4 -178(3) . . . . ?
C12B_4 C2B_4 C3B_4 C8B_4 1(5) . . . . ?
N1_4 C1B_4 C4B_4 C7B_4 9(3) . . . . ?
C2B_4 C1B_4 C4B_4 C7B_4 -166(3) . . . . ?
N1_4 C1B_4 C4B_4 C5B_4 -123(2) . . . . ?
C2B_4 C1B_4 C4B_4 C5B_4 62(3) . . . . ?
N1_4 C1B_4 C4B_4 C6B_4 116(2) . . . . ?
C2B_4 C1B_4 C4B_4 C6B_4 -59(3) . . . . ?
N2_4 C3B_4 C8B_4 C10B_4 140(2) . . . . ?
C2B_4 C3B_4 C8B_4 C10B_4 -45(4) . . . . ?
N2_4 C3B_4 C8B_4 C11B_4 20(3) . . . . ?
C2B_4 C3B_4 C8B_4 C11B_4 -165(3) . . . . ?
N2_4 C3B_4 C8B_4 C9B_4 -100(3) . . . . ?
C2B_4 C3B_4 C8B_4 C9B_4 75(4) . . . . ?
C3B_4 C2B_4 C12B_4 F2B_4 138(3) . . . . ?
C1B_4 C2B_4 C12B_4 F2B_4 -44(3) . . . . ?
C3B_4 C2B_4 C12B_4 F3B_4 -97(3) . . . . ?
C1B_4 C2B_4 C12B_4 F3B_4 81(3) . . . . ?
C3B_4 C2B_4 C12B_4 F1B_4 29(3) . . . . ?
C1B_4 C2B_4 C12B_4 F1B_4 -152(3) . . . . ?

_refine_diff_density_max         1.137
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_SKR_1_131_Cu4_CF3Py4_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2kk83j
_database_code_depnum_ccdc_archive 'CCDC 2370077'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_SKR_1_131_Cu4_CF3Py4_0m 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: Data were collected with a sealed tube molybdenum wavelength 
instrument with 0.6 mm beam size and the smallest suitable beam stop. The 
crystal to beam stop distance is not adjustable. For large unit cell sizes 
such as is the case here some reflections are obstructed by the beam stop (16 
out of a total of 86,222 independent reflections, or < 0.019%).

;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Cu4 F12 N8'
_chemical_formula_weight         1243.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   10.7542(15)
_cell_length_b                   33.091(5)
_cell_length_c                   33.101(6)
_cell_angle_alpha                104.128(12)
_cell_angle_beta                 95.625(12)
_cell_angle_gamma                95.573(10)
_cell_volume                     11278(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9735
_cell_measurement_theta_min      2.7778
_cell_measurement_theta_max      33.0961

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             5120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.567
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            465628
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         33.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             86222
_reflns_number_gt                78076
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex4 v2022.10-0 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2019/2 (Sheldrick, 2015a, 2019), 
SHELXLE Rev1506 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure metrically emulates a double the volume monoclinic C-centered 
cell with dimensions 40.70, 52.21, 10.75, beta = 99.13, and is twinned by 
this symmetry. Application of twin transformation matrix -1 0 0  0 0 -1  0 -1 0
yielded a BASF value of 0.3066(2).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+2.1071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         86222
_refine_ls_number_parameters     2690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_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
Cu1_1 Cu 0.73541(2) 0.12472(2) 0.72148(2) 0.01901(3) Uani 1 1 d . . . . .
Cu2_1 Cu 0.74342(2) 0.04251(2) 0.67376(2) 0.02140(3) Uani 1 1 d . . . . .
Cu3_1 Cu 0.49304(2) 0.03839(2) 0.63620(2) 0.02305(3) Uani 1 1 d . . . . .
Cu4_1 Cu 0.46378(2) 0.10535(2) 0.70509(2) 0.02027(3) Uani 1 1 d . . . . .
F1_1 F 0.73498(15) 0.06745(4) 0.87052(4) 0.0501(3) Uani 1 1 d . . . . .
F2_1 F 0.69260(15) 0.00305(4) 0.83664(4) 0.0525(3) Uani 1 1 d . . . . .
F3_1 F 0.88509(15) 0.03001(5) 0.85687(4) 0.0536(3) Uani 1 1 d . . . . .
F4_1 F 0.73654(15) 0.10758(5) 0.50960(5) 0.0544(4) Uani 1 1 d . . . . .
F5_1 F 0.76164(18) 0.04285(6) 0.48617(4) 0.0658(5) Uani 1 1 d . . . . .
F6_1 F 0.91084(14) 0.08684(6) 0.52492(5) 0.0668(5) Uani 1 1 d . . . . .
F7_1 F 0.20890(19) -0.05170(5) 0.75127(5) 0.0656(5) Uani 1 1 d . . . . .
F8_1 F 0.08491(14) -0.00512(5) 0.74807(5) 0.0625(5) Uani 1 1 d . . . . .
F9_1 F 0.08780(14) -0.05572(5) 0.69451(5) 0.0613(4) Uani 1 1 d . . . . .
F10_1 F 0.65066(12) 0.24607(4) 0.61829(4) 0.0444(3) Uani 1 1 d . . . . .
F11_1 F 0.60605(15) 0.28259(4) 0.67734(5) 0.0505(3) Uani 1 1 d . . . . .
F12_1 F 0.45961(11) 0.24776(4) 0.62957(4) 0.0427(3) Uani 1 1 d . . . . .
N1_1 N 0.78685(12) 0.08903(4) 0.75432(4) 0.0199(2) Uani 1 1 d . . . . .
N2_1 N 0.75939(12) 0.04744(4) 0.73204(4) 0.0202(2) Uani 1 1 d . . . . .
N3_1 N 0.72984(12) 0.04701(4) 0.61789(4) 0.0230(2) Uani 1 1 d . . . . .
N4_1 N 0.61199(12) 0.05494(4) 0.60404(4) 0.0226(2) Uani 1 1 d . . . . .
N5_1 N 0.39005(12) 0.02116(4) 0.67258(4) 0.0218(2) Uani 1 1 d . . . . .
N6_1 N 0.39012(12) 0.05252(4) 0.70872(4) 0.0213(2) Uani 1 1 d . . . . .
N7_1 N 0.53023(11) 0.15584(4) 0.69409(4) 0.01790(19) Uani 1 1 d . . . . .
N8_1 N 0.65726(11) 0.15851(4) 0.69119(4) 0.01813(19) Uani 1 1 d . . . . .
C1_1 C 0.80081(14) 0.09126(4) 0.79557(4) 0.0208(2) Uani 1 1 d . . . . .
C2_1 C 0.77794(14) 0.05024(5) 0.80019(4) 0.0231(2) Uani 1 1 d . . . . .
C3_1 C 0.75457(14) 0.02316(4) 0.75908(4) 0.0212(2) Uani 1 1 d . . . . .
C4_1 C 0.84018(15) 0.13392(5) 0.82722(5) 0.0260(3) Uani 1 1 d . . . . .
C5_1 C 0.9002(2) 0.16559(6) 0.80531(6) 0.0395(4) Uani 1 1 d . . . . .
H5A_1 H 0.968269 0.153713 0.790561 0.059 Uiso 1 1 calc R U . . .
H5B_1 H 0.934436 0.191689 0.826342 0.059 Uiso 1 1 calc R U . . .
H5C_1 H 0.836206 0.171516 0.785094 0.059 Uiso 1 1 calc R U . . .
C6_1 C 0.72521(18) 0.15145(6) 0.84544(6) 0.0362(4) Uani 1 1 d . . . . .
H6A_1 H 0.662902 0.153409 0.822541 0.054 Uiso 1 1 calc R U . . .
H6B_1 H 0.751145 0.179430 0.864375 0.054 Uiso 1 1 calc R U . . .
H6C_1 H 0.687968 0.132723 0.861057 0.054 Uiso 1 1 calc R U . . .
C7_1 C 0.94148(18) 0.13119(6) 0.86223(6) 0.0360(4) Uani 1 1 d . . . . .
H7A_1 H 1.010053 0.117265 0.849712 0.054 Uiso 1 1 calc R U . . .
H7B_1 H 0.904332 0.114999 0.880187 0.054 Uiso 1 1 calc R U . . .
H7C_1 H 0.974658 0.159550 0.879109 0.054 Uiso 1 1 calc R U . . .
C8_1 C 0.7743(2) 0.03789(6) 0.84040(5) 0.0351(4) Uani 1 1 d . . . . .
C9_1 C 0.72607(16) -0.02449(5) 0.74244(5) 0.0268(3) Uani 1 1 d . . . . .
C10_1 C 0.58655(18) -0.03784(7) 0.74483(8) 0.0420(4) Uani 1 1 d . . . . .
H10A_1 H 0.533639 -0.024215 0.727683 0.063 Uiso 1 1 calc R U . . .
H10B_1 H 0.569606 -0.029392 0.774066 0.063 Uiso 1 1 calc R U . . .
H10C_1 H 0.567490 -0.068401 0.734260 0.063 Uiso 1 1 calc R U . . .
C11_1 C 0.81087(18) -0.04756(5) 0.76696(7) 0.0353(4) Uani 1 1 d . . . . .
H11A_1 H 0.796866 -0.077734 0.753353 0.053 Uiso 1 1 calc R U . . .
H11B_1 H 0.790434 -0.042766 0.795831 0.053 Uiso 1 1 calc R U . . .
H11C_1 H 0.899332 -0.036884 0.767334 0.053 Uiso 1 1 calc R U . . .
C12_1 C 0.7505(3) -0.03786(6) 0.69660(6) 0.0459(5) Uani 1 1 d . . . . .
H12A_1 H 0.736371 -0.068565 0.686709 0.069 Uiso 1 1 calc R U . . .
H12B_1 H 0.837724 -0.027854 0.694368 0.069 Uiso 1 1 calc R U . . .
H12C_1 H 0.693006 -0.025729 0.679341 0.069 Uiso 1 1 calc R U . . .
C13_1 C 0.80920(15) 0.05276(5) 0.59021(5) 0.0245(3) Uani 1 1 d . . . . .
C14_1 C 0.73962(16) 0.06578(5) 0.55806(5) 0.0257(3) Uani 1 1 d . . . . .
C15_1 C 0.61505(15) 0.06642(5) 0.56798(4) 0.0236(3) Uani 1 1 d . . . . .
C16_1 C 0.94490(17) 0.04332(6) 0.59669(5) 0.0333(3) Uani 1 1 d . . . . .
C17_1 C 0.9655(2) 0.02285(9) 0.63316(7) 0.0508(6) Uani 1 1 d . . . . .
H17A_1 H 0.908681 -0.003483 0.627285 0.076 Uiso 1 1 calc R U . . .
H17B_1 H 0.947903 0.041925 0.659076 0.076 Uiso 1 1 calc R U . . .
H17C_1 H 1.052940 0.016991 0.636491 0.076 Uiso 1 1 calc R U . . .
C18_1 C 1.0397(2) 0.08372(9) 0.60773(9) 0.0553(6) Uani 1 1 d . . . . .
H18A_1 H 1.125368 0.076536 0.612324 0.083 Uiso 1 1 calc R U . . .
H18B_1 H 1.020721 0.102937 0.633330 0.083 Uiso 1 1 calc R U . . .
H18C_1 H 1.033297 0.097320 0.584550 0.083 Uiso 1 1 calc R U . . .
C19_1 C 0.9740(2) 0.01203(8) 0.55714(7) 0.0489(5) Uani 1 1 d . . . . .
H19A_1 H 0.965120 0.024493 0.533185 0.073 Uiso 1 1 calc R U . . .
H19B_1 H 0.915090 -0.013807 0.551363 0.073 Uiso 1 1 calc R U . . .
H19C_1 H 1.060402 0.005472 0.561675 0.073 Uiso 1 1 calc R U . . .
C20_1 C 0.7864(2) 0.07546(7) 0.52009(6) 0.0393(4) Uani 1 1 d . . . . .
C21_1 C 0.49686(16) 0.07943(6) 0.54764(5) 0.0293(3) Uani 1 1 d . . . . .
C22_1 C 0.5096(2) 0.12781(6) 0.55860(6) 0.0399(4) Uani 1 1 d . . . . .
H22A_1 H 0.580622 0.138460 0.546091 0.060 Uiso 1 1 calc R U . . .
H22B_1 H 0.524219 0.138986 0.589170 0.060 Uiso 1 1 calc R U . . .
H22C_1 H 0.431917 0.136744 0.547495 0.060 Uiso 1 1 calc R U . . .
C23_1 C 0.37943(19) 0.06441(8) 0.56536(7) 0.0445(5) Uani 1 1 d . . . . .
H23A_1 H 0.304757 0.072772 0.551646 0.067 Uiso 1 1 calc R U . . .
H23B_1 H 0.387905 0.077116 0.595670 0.067 Uiso 1 1 calc R U . . .
H23C_1 H 0.370585 0.033754 0.560085 0.067 Uiso 1 1 calc R U . . .
C24_1 C 0.4725(2) 0.06088(8) 0.49989(6) 0.0451(5) Uani 1 1 d . . . . .
H24A_1 H 0.398383 0.071413 0.488401 0.068 Uiso 1 1 calc R U . . .
H24B_1 H 0.457516 0.030173 0.493701 0.068 Uiso 1 1 calc R U . . .
H24C_1 H 0.545978 0.069204 0.487094 0.068 Uiso 1 1 calc R U . . .
C25_1 C 0.31420(14) -0.01297(4) 0.67406(4) 0.0209(2) Uani 1 1 d . . . . .
C26_1 C 0.26168(14) -0.00282(4) 0.71203(5) 0.0228(2) Uani 1 1 d . . . . .
C27_1 C 0.31429(14) 0.03857(4) 0.73358(5) 0.0219(2) Uani 1 1 d . . . . .
C28_1 C 0.30396(16) -0.05378(5) 0.63917(5) 0.0257(3) Uani 1 1 d . . . . .
C29_1 C 0.1809(2) -0.06034(6) 0.60961(6) 0.0414(4) Uani 1 1 d . . . . .
H29A_1 H 0.173169 -0.035300 0.599172 0.062 Uiso 1 1 calc R U . . .
H29B_1 H 0.109570 -0.065182 0.624852 0.062 Uiso 1 1 calc R U . . .
H29C_1 H 0.181225 -0.084738 0.585878 0.062 Uiso 1 1 calc R U . . .
C30_1 C 0.3129(2) -0.09148(5) 0.65796(6) 0.0391(4) Uani 1 1 d . . . . .
H30A_1 H 0.308668 -0.117122 0.635286 0.059 Uiso 1 1 calc R U . . .
H30B_1 H 0.242839 -0.094041 0.674378 0.059 Uiso 1 1 calc R U . . .
H30C_1 H 0.392894 -0.087413 0.676251 0.059 Uiso 1 1 calc R U . . .
C31_1 C 0.4119(2) -0.05282(6) 0.61231(7) 0.0431(5) Uani 1 1 d . . . . .
H31A_1 H 0.405962 -0.079789 0.591334 0.065 Uiso 1 1 calc R U . . .
H31B_1 H 0.492691 -0.047839 0.630345 0.065 Uiso 1 1 calc R U . . .
H31C_1 H 0.406163 -0.030217 0.598081 0.065 Uiso 1 1 calc R U . . .
C32_1 C 0.1637(2) -0.02867(6) 0.72643(6) 0.0407(4) Uani 1 1 d . . . . .
C33_1 C 0.30386(18) 0.06639(5) 0.77709(5) 0.0298(3) Uani 1 1 d . . . . .
C34_1 C 0.3049(3) 0.04097(7) 0.81014(6) 0.0501(6) Uani 1 1 d . . . . .
H34A_1 H 0.228248 0.020826 0.804323 0.075 Uiso 1 1 calc R U . . .
H34B_1 H 0.308270 0.060038 0.838111 0.075 Uiso 1 1 calc R U . . .
H34C_1 H 0.378866 0.025794 0.809107 0.075 Uiso 1 1 calc R U . . .
C35_1 C 0.4189(2) 0.10046(6) 0.79132(6) 0.0376(4) Uani 1 1 d . . . . .
H35A_1 H 0.496347 0.087117 0.789993 0.056 Uiso 1 1 calc R U . . .
H35B_1 H 0.415450 0.116443 0.820233 0.056 Uiso 1 1 calc R U . . .
H35C_1 H 0.417866 0.119463 0.772789 0.056 Uiso 1 1 calc R U . . .
C36_1 C 0.1854(2) 0.08882(7) 0.77585(8) 0.0494(5) Uani 1 1 d . . . . .
H36A_1 H 0.188426 0.105347 0.755023 0.074 Uiso 1 1 calc R U . . .
H36B_1 H 0.181919 0.107504 0.803587 0.074 Uiso 1 1 calc R U . . .
H36C_1 H 0.110322 0.067919 0.768160 0.074 Uiso 1 1 calc R U . . .
C37_1 C 0.48195(13) 0.18621(4) 0.67934(4) 0.0186(2) Uani 1 1 d . . . . .
C38_1 C 0.58126(13) 0.20868(4) 0.66582(4) 0.0192(2) Uani 1 1 d . . . . .
C39_1 C 0.69072(12) 0.19009(4) 0.67401(4) 0.0180(2) Uani 1 1 d . . . . .
C40_1 C 0.34331(14) 0.19180(5) 0.68067(5) 0.0242(3) Uani 1 1 d . . . . .
C41_1 C 0.28239(16) 0.16457(7) 0.70686(6) 0.0352(4) Uani 1 1 d . . . . .
H41A_1 H 0.195716 0.170598 0.709583 0.053 Uiso 1 1 calc R U . . .
H41B_1 H 0.330787 0.170981 0.734813 0.053 Uiso 1 1 calc R U . . .
H41C_1 H 0.281876 0.134812 0.692856 0.053 Uiso 1 1 calc R U . . .
C42_1 C 0.27063(16) 0.17788(7) 0.63622(6) 0.0357(4) Uani 1 1 d . . . . .
H42A_1 H 0.304253 0.195557 0.618986 0.053 Uiso 1 1 calc R U . . .
H42B_1 H 0.181238 0.180723 0.637757 0.053 Uiso 1 1 calc R U . . .
H42C_1 H 0.280041 0.148486 0.623561 0.053 Uiso 1 1 calc R U . . .
C43_1 C 0.32888(18) 0.23769(6) 0.70241(6) 0.0343(3) Uani 1 1 d . . . . .
H43A_1 H 0.364958 0.256387 0.686558 0.051 Uiso 1 1 calc R U . . .
H43B_1 H 0.373143 0.245180 0.731044 0.051 Uiso 1 1 calc R U . . .
H43C_1 H 0.239362 0.240639 0.703430 0.051 Uiso 1 1 calc R U . . .
C44_1 C 0.57493(16) 0.24563(5) 0.64812(6) 0.0297(3) Uani 1 1 d . . . . .
C45_1 C 0.82661(13) 0.19903(5) 0.66597(5) 0.0238(3) Uani 1 1 d . . . . .
C46_1 C 0.91396(15) 0.17689(7) 0.69014(6) 0.0362(4) Uani 1 1 d . . . . .
H46A_1 H 0.889907 0.146440 0.680364 0.054 Uiso 1 1 calc R U . . .
H46B_1 H 0.906943 0.186177 0.720205 0.054 Uiso 1 1 calc R U . . .
H46C_1 H 1.001072 0.183826 0.685365 0.054 Uiso 1 1 calc R U . . .
C47_1 C 0.83607(18) 0.18152(7) 0.61868(6) 0.0356(4) Uani 1 1 d . . . . .
H47A_1 H 0.785537 0.196483 0.602298 0.053 Uiso 1 1 calc R U . . .
H47B_1 H 0.804453 0.151505 0.610139 0.053 Uiso 1 1 calc R U . . .
H47C_1 H 0.924213 0.185475 0.613678 0.053 Uiso 1 1 calc R U . . .
C48_1 C 0.87612(18) 0.24596(6) 0.68059(7) 0.0391(4) Uani 1 1 d . . . . .
H48A_1 H 0.966310 0.249920 0.678152 0.059 Uiso 1 1 calc R U . . .
H48B_1 H 0.862772 0.256832 0.709942 0.059 Uiso 1 1 calc R U . . .
H48C_1 H 0.830903 0.261129 0.663038 0.059 Uiso 1 1 calc R U . . .
Cu1_2 Cu 0.53243(2) 0.36824(2) 0.46238(2) 0.02321(3) Uani 1 1 d . . . . .
Cu2_2 Cu 0.56552(2) 0.30093(2) 0.39425(2) 0.02091(3) Uani 1 1 d . . . . .
Cu3_2 Cu 0.29336(2) 0.28465(2) 0.37253(2) 0.01890(3) Uani 1 1 d . . . . .
Cu4_2 Cu 0.28190(2) 0.32936(2) 0.45609(2) 0.02288(3) Uani 1 1 d . . . . .
F1_2 F 0.81140(17) 0.25158(5) 0.55161(4) 0.0593(4) Uani 1 1 d . . . . .
F2_2 F 0.93517(13) 0.30780(5) 0.55523(4) 0.0566(4) Uani 1 1 d . . . . .
F3_2 F 0.93556(13) 0.25350(5) 0.50524(4) 0.0551(4) Uani 1 1 d . . . . .
F4_2 F 0.58185(12) 0.37837(5) 0.25375(5) 0.0545(4) Uani 1 1 d . . . . .
F5_2 F 0.43816(17) 0.33076(6) 0.21738(4) 0.0644(4) Uani 1 1 d . . . . .
F6_2 F 0.39061(13) 0.38938(5) 0.25344(5) 0.0561(4) Uani 1 1 d . . . . .
F7_2 F 0.29124(19) 0.13192(4) 0.42186(5) 0.0632(4) Uani 1 1 d . . . . .
F8_2 F 0.3336(2) 0.16295(5) 0.48647(5) 0.0767(6) Uani 1 1 d . . . . .
F9_2 F 0.1425(2) 0.14363(5) 0.45979(7) 0.0805(6) Uani 1 1 d . . . . .
F10_2 F 0.28528(15) 0.49464(5) 0.39408(5) 0.0558(4) Uani 1 1 d . . . . .
F11_2 F 0.24411(18) 0.51581(4) 0.45680(6) 0.0671(5) Uani 1 1 d . . . . .
F12_2 F 0.10790(14) 0.47464(5) 0.40954(6) 0.0633(4) Uani 1 1 d . . . . .
N1_2 N 0.63505(12) 0.33138(4) 0.47894(4) 0.0225(2) Uani 1 1 d . . . . .
N2_2 N 0.63618(12) 0.29590(4) 0.44696(4) 0.0224(2) Uani 1 1 d . . . . .
N3_2 N 0.50271(11) 0.31305(4) 0.34396(4) 0.0192(2) Uani 1 1 d . . . . .
N4_2 N 0.37511(11) 0.31596(4) 0.34032(4) 0.01857(19) Uani 1 1 d . . . . .
N5_2 N 0.23853(12) 0.25019(4) 0.40628(4) 0.0203(2) Uani 1 1 d . . . . .
N6_2 N 0.26558(12) 0.27087(4) 0.44832(4) 0.0216(2) Uani 1 1 d . . . . .
N7_2 N 0.29488(12) 0.38599(4) 0.45426(4) 0.0243(2) Uani 1 1 d . . . . .
N8_2 N 0.41207(12) 0.40025(4) 0.44626(4) 0.0232(2) Uani 1 1 d . . . . .
C1_2 C 0.70876(14) 0.32885(5) 0.51329(4) 0.0220(2) Uani 1 1 d . . . . .
C2_2 C 0.76206(14) 0.29100(5) 0.50247(4) 0.0235(3) Uani 1 1 d . . . . .
C3_2 C 0.71055(14) 0.27041(5) 0.46062(4) 0.0223(2) Uani 1 1 d . . . . .
C4_2 C 0.71694(16) 0.36282(5) 0.55464(5) 0.0265(3) Uani 1 1 d . . . . .
C5_2 C 0.8395(2) 0.39324(6) 0.56228(6) 0.0404(4) Uani 1 1 d . . . . .
H5A_2 H 0.911942 0.377686 0.564305 0.061 Uiso 1 1 calc R U . . .
H5B_2 H 0.841207 0.414959 0.588507 0.061 Uiso 1 1 calc R U . . .
H5C_2 H 0.843506 0.406450 0.538888 0.061 Uiso 1 1 calc R U . . .
C6_2 C 0.6078(2) 0.38934(6) 0.55388(6) 0.0380(4) Uani 1 1 d . . . . .
H6A_2 H 0.615543 0.405001 0.532464 0.057 Uiso 1 1 calc R U . . .
H6B_2 H 0.610631 0.409094 0.581448 0.057 Uiso 1 1 calc R U . . .
H6C_2 H 0.527646 0.370879 0.547248 0.057 Uiso 1 1 calc R U . . .
C7_2 C 0.7083(2) 0.34299(7) 0.59176(5) 0.0411(4) Uani 1 1 d . . . . .
H7A_2 H 0.630757 0.323296 0.586555 0.062 Uiso 1 1 calc R U . . .
H7B_2 H 0.707258 0.365078 0.617521 0.062 Uiso 1 1 calc R U . . .
H7C_2 H 0.781198 0.327918 0.594932 0.062 Uiso 1 1 calc R U . . .
C8_2 C 0.85816(19) 0.27603(6) 0.52843(6) 0.0367(4) Uani 1 1 d . . . . .
C9_2 C 0.71926(17) 0.22699(5) 0.43250(5) 0.0300(3) Uani 1 1 d . . . . .
C10_2 C 0.7127(3) 0.19320(6) 0.45727(7) 0.0467(5) Uani 1 1 d . . . . .
H10A_2 H 0.707790 0.165356 0.437831 0.070 Uiso 1 1 calc R U . . .
H10B_2 H 0.637881 0.194738 0.471991 0.070 Uiso 1 1 calc R U . . .
H10C_2 H 0.788323 0.198008 0.477760 0.070 Uiso 1 1 calc R U . . .
C11_2 C 0.6060(2) 0.21404(6) 0.39791(6) 0.0398(4) Uani 1 1 d . . . . .
H11A_2 H 0.611212 0.232470 0.378867 0.060 Uiso 1 1 calc R U . . .
H11B_2 H 0.527784 0.216492 0.410713 0.060 Uiso 1 1 calc R U . . .
H11C_2 H 0.606864 0.184893 0.382096 0.060 Uiso 1 1 calc R U . . .
C12_2 C 0.8386(2) 0.22690(8) 0.41070(7) 0.0477(5) Uani 1 1 d . . . . .
H12A_2 H 0.837358 0.199603 0.390635 0.071 Uiso 1 1 calc R U . . .
H12B_2 H 0.912915 0.231935 0.431757 0.071 Uiso 1 1 calc R U . . .
H12C_2 H 0.841821 0.249101 0.395785 0.071 Uiso 1 1 calc R U . . .
C13_2 C 0.55323(13) 0.32776(4) 0.31404(4) 0.0203(2) Uani 1 1 d . . . . .
C14_2 C 0.45535(14) 0.34155(5) 0.29105(4) 0.0218(2) Uani 1 1 d . . . . .
C15_2 C 0.34437(13) 0.33310(4) 0.30865(4) 0.0194(2) Uani 1 1 d . . . . .
C16_2 C 0.69274(14) 0.32642(5) 0.30933(5) 0.0255(3) Uani 1 1 d . . . . .
C17_2 C 0.76545(17) 0.37084(6) 0.32364(7) 0.0393(4) Uani 1 1 d . . . . .
H17A_2 H 0.855076 0.369263 0.321280 0.059 Uiso 1 1 calc R U . . .
H17B_2 H 0.754735 0.383442 0.352914 0.059 Uiso 1 1 calc R U . . .
H17C_2 H 0.732907 0.388136 0.305836 0.059 Uiso 1 1 calc R U . . .
C18_2 C 0.75171(16) 0.29991(7) 0.33646(7) 0.0362(4) Uani 1 1 d . . . . .
H18A_2 H 0.705018 0.271629 0.328833 0.054 Uiso 1 1 calc R U . . .
H18B_2 H 0.747988 0.313102 0.366166 0.054 Uiso 1 1 calc R U . . .
H18C_2 H 0.839736 0.298095 0.331698 0.054 Uiso 1 1 calc R U . . .
C19_2 C 0.70996(18) 0.30506(7) 0.26372(6) 0.0377(4) Uani 1 1 d . . . . .
H19A_2 H 0.663564 0.276715 0.255485 0.057 Uiso 1 1 calc R U . . .
H19B_2 H 0.799629 0.303300 0.261600 0.057 Uiso 1 1 calc R U . . .
H19C_2 H 0.677632 0.321557 0.245048 0.057 Uiso 1 1 calc R U . . .
C20_2 C 0.46522(18) 0.35962(7) 0.25439(6) 0.0363(4) Uani 1 1 d . . . . .
C21_2 C 0.20903(14) 0.34131(5) 0.29854(5) 0.0252(3) Uani 1 1 d . . . . .
C22_2 C 0.16424(19) 0.32645(8) 0.25109(6) 0.0422(4) Uani 1 1 d . . . . .
H22A_2 H 0.218125 0.341757 0.236100 0.063 Uiso 1 1 calc R U . . .
H22B_2 H 0.076961 0.331857 0.245681 0.063 Uiso 1 1 calc R U . . .
H22C_2 H 0.169135 0.296280 0.241272 0.063 Uiso 1 1 calc R U . . .
C23_2 C 0.19763(18) 0.38819(6) 0.31506(7) 0.0399(4) Uani 1 1 d . . . . .
H23A_2 H 0.256473 0.404719 0.302687 0.060 Uiso 1 1 calc R U . . .
H23B_2 H 0.217748 0.396418 0.345701 0.060 Uiso 1 1 calc R U . . .
H23C_2 H 0.111385 0.393353 0.307337 0.060 Uiso 1 1 calc R U . . .
C24_2 C 0.11915(15) 0.31695(7) 0.31974(7) 0.0363(4) Uani 1 1 d . . . . .
H24A_2 H 0.032719 0.322328 0.312653 0.054 Uiso 1 1 calc R U . . .
H24B_2 H 0.142239 0.326066 0.350259 0.054 Uiso 1 1 calc R U . . .
H24C_2 H 0.124836 0.286831 0.309921 0.054 Uiso 1 1 calc R U . . .
C25_2 C 0.22449(14) 0.20860(4) 0.40204(4) 0.0222(2) Uani 1 1 d . . . . .
C26_2 C 0.24768(16) 0.20205(5) 0.44259(5) 0.0276(3) Uani 1 1 d . . . . .
C27_2 C 0.27093(15) 0.24225(5) 0.47092(4) 0.0244(3) Uani 1 1 d . . . . .
C28_2 C 0.18643(16) 0.17864(5) 0.35873(5) 0.0275(3) Uani 1 1 d . . . . .
C29_2 C 0.30343(19) 0.16167(6) 0.34067(6) 0.0371(4) Uani 1 1 d . . . . .
H29A_2 H 0.277555 0.141757 0.313207 0.056 Uiso 1 1 calc R U . . .
H29B_2 H 0.345479 0.147412 0.359823 0.056 Uiso 1 1 calc R U . . .
H29C_2 H 0.361647 0.185061 0.337498 0.056 Uiso 1 1 calc R U . . .
C30_2 C 0.1266(2) 0.20169(6) 0.32821(6) 0.0395(4) Uani 1 1 d . . . . .
H30A_2 H 0.190033 0.222925 0.323664 0.059 Uiso 1 1 calc R U . . .
H30B_2 H 0.056866 0.215381 0.340145 0.059 Uiso 1 1 calc R U . . .
H30C_2 H 0.094746 0.181471 0.301363 0.059 Uiso 1 1 calc R U . . .
C31_2 C 0.0863(2) 0.14226(6) 0.35947(7) 0.0432(4) Uani 1 1 d . . . . .
H31A_2 H 0.059184 0.125140 0.330748 0.065 Uiso 1 1 calc R U . . .
H31B_2 H 0.013689 0.153709 0.371651 0.065 Uiso 1 1 calc R U . . .
H31C_2 H 0.122365 0.124809 0.376479 0.065 Uiso 1 1 calc R U . . .
C32_2 C 0.2522(3) 0.16075(6) 0.45263(7) 0.0479(5) Uani 1 1 d . . . . .
C33_2 C 0.30333(17) 0.25697(6) 0.51839(5) 0.0325(3) Uani 1 1 d . . . . .
C34_2 C 0.4437(2) 0.25396(11) 0.52976(7) 0.0587(7) Uani 1 1 d . . . . .
H34A_2 H 0.459502 0.224639 0.520586 0.088 Uiso 1 1 calc R U . . .
H34B_2 H 0.466430 0.264139 0.560236 0.088 Uiso 1 1 calc R U . . .
H34C_2 H 0.494733 0.271174 0.515707 0.088 Uiso 1 1 calc R U . . .
C35_2 C 0.22121(18) 0.23163(8) 0.54140(6) 0.0400(4) Uani 1 1 d . . . . .
H35A_2 H 0.132376 0.230174 0.530483 0.060 Uiso 1 1 calc R U . . .
H35B_2 H 0.233951 0.245407 0.571530 0.060 Uiso 1 1 calc R U . . .
H35C_2 H 0.244948 0.203164 0.536852 0.060 Uiso 1 1 calc R U . . .
C36_2 C 0.2796(3) 0.30286(7) 0.53406(6) 0.0597(7) Uani 1 1 d . . . . .
H36A_2 H 0.335992 0.320861 0.522393 0.090 Uiso 1 1 calc R U . . .
H36B_2 H 0.295624 0.311472 0.564795 0.090 Uiso 1 1 calc R U . . .
H36C_2 H 0.191894 0.305536 0.525002 0.090 Uiso 1 1 calc R U . . .
C37_2 C 0.21413(15) 0.41293(5) 0.44812(5) 0.0260(3) Uani 1 1 d . . . . .
C38_2 C 0.28124(16) 0.44511(5) 0.43453(5) 0.0274(3) Uani 1 1 d . . . . .
C39_2 C 0.40700(15) 0.43596(4) 0.43430(5) 0.0246(3) Uani 1 1 d . . . . .
C40_2 C 0.07935(17) 0.40590(6) 0.45794(7) 0.0363(4) Uani 1 1 d . . . . .
C41_2 C -0.0149(2) 0.39215(10) 0.41738(9) 0.0615(7) Uani 1 1 d . . . . .
H41A_2 H -0.004425 0.412867 0.400889 0.092 Uiso 1 1 calc R U . . .
H41B_2 H -0.101006 0.390155 0.424674 0.092 Uiso 1 1 calc R U . . .
H41C_2 H 0.000982 0.364691 0.400817 0.092 Uiso 1 1 calc R U . . .
C42_2 C 0.0623(2) 0.37096(8) 0.48037(10) 0.0584(7) Uani 1 1 d . . . . .
H42A_2 H 0.084837 0.344932 0.462885 0.088 Uiso 1 1 calc R U . . .
H42B_2 H -0.025807 0.366602 0.485333 0.088 Uiso 1 1 calc R U . . .
H42C_2 H 0.116779 0.378890 0.507292 0.088 Uiso 1 1 calc R U . . .
C43_2 C 0.0458(2) 0.44608(7) 0.48715(9) 0.0512(6) Uani 1 1 d . . . . .
H43A_2 H 0.054925 0.469226 0.473570 0.077 Uiso 1 1 calc R U . . .
H43B_2 H 0.102558 0.453208 0.513594 0.077 Uiso 1 1 calc R U . . .
H43C_2 H -0.041358 0.441416 0.492905 0.077 Uiso 1 1 calc R U . . .
C44_2 C 0.2306(2) 0.48182(6) 0.42351(7) 0.0403(4) Uani 1 1 d . . . . .
C45_2 C 0.52481(17) 0.45731(5) 0.42201(6) 0.0310(3) Uani 1 1 d . . . . .
C46_2 C 0.64311(19) 0.43927(7) 0.43634(8) 0.0446(5) Uani 1 1 d . . . . .
H46A_2 H 0.637758 0.409571 0.421373 0.067 Uiso 1 1 calc R U . . .
H46B_2 H 0.648862 0.441924 0.466622 0.067 Uiso 1 1 calc R U . . .
H46C_2 H 0.718065 0.454836 0.430139 0.067 Uiso 1 1 calc R U . . .
C47_2 C 0.5132(2) 0.44817(7) 0.37375(7) 0.0461(5) Uani 1 1 d . . . . .
H47A_2 H 0.497850 0.417754 0.361472 0.069 Uiso 1 1 calc R U . . .
H47B_2 H 0.591496 0.459578 0.365463 0.069 Uiso 1 1 calc R U . . .
H47C_2 H 0.442930 0.461375 0.363625 0.069 Uiso 1 1 calc R U . . .
C48_2 C 0.5470(2) 0.50506(6) 0.44254(8) 0.0466(5) Uani 1 1 d . . . . .
H48A_2 H 0.621208 0.517574 0.432913 0.070 Uiso 1 1 calc R U . . .
H48B_2 H 0.560758 0.509998 0.473156 0.070 Uiso 1 1 calc R U . . .
H48C_2 H 0.473082 0.517887 0.434593 0.070 Uiso 1 1 calc R U . . .
Cu1_3 Cu 0.72143(2) 0.63434(2) 0.21937(2) 0.02195(3) Uani 1 1 d . . . . .
Cu2_3 Cu 0.75558(2) 0.55498(2) 0.16721(2) 0.02346(3) Uani 1 1 d . . . . .
Cu3_3 Cu 0.50677(2) 0.56054(2) 0.13224(2) 0.02377(3) Uani 1 1 d . . . . .
Cu4_3 Cu 0.45190(2) 0.62018(2) 0.20427(2) 0.02265(3) Uani 1 1 d . . . . .
F1_3 F 0.7107(3) 0.56187(6) 0.35875(5) 0.0876(7) Uani 1 1 d . . . . .
F2_3 F 0.6917(2) 0.49952(5) 0.32036(5) 0.0724(5) Uani 1 1 d . . . . .
F3_3 F 0.8745(2) 0.53097(7) 0.34606(6) 0.0974(8) Uani 1 1 d . . . . .
F4_3 F 0.89614(12) 0.58303(5) 0.00515(4) 0.0443(3) Uani 1 1 d . . . . .
F5_3 F 0.89242(15) 0.64649(5) 0.04130(5) 0.0548(4) Uani 1 1 d . . . . .
F6_3 F 0.73662(12) 0.61428(5) -0.00415(4) 0.0478(3) Uani 1 1 d . . . . .
F7_3 F 0.26666(13) 0.42819(3) 0.19221(4) 0.0436(3) Uani 1 1 d . . . . .
F8_3 F 0.25450(16) 0.46706(4) 0.25260(4) 0.0519(3) Uani 1 1 d . . . . .
F9_3 F 0.10293(12) 0.45908(4) 0.20309(5) 0.0522(3) Uani 1 1 d . . . . .
F10_3 F 0.69808(11) 0.79452(3) 0.17818(4) 0.0420(3) Uani 1 1 d . . . . .
F11_3 F 0.57549(15) 0.76333(5) 0.12178(5) 0.0590(4) Uani 1 1 d . . . . .
F12_3 F 0.50023(13) 0.79173(4) 0.17799(6) 0.0631(5) Uani 1 1 d . . . . .
N1_3 N 0.77366(13) 0.59627(4) 0.24897(4) 0.0230(2) Uani 1 1 d . . . . .
N2_3 N 0.76180(13) 0.55578(4) 0.22426(4) 0.0229(2) Uani 1 1 d . . . . .
N3_3 N 0.74814(12) 0.56555(4) 0.11388(4) 0.0233(2) Uani 1 1 d . . . . .
N4_3 N 0.63346(12) 0.57769(4) 0.10252(4) 0.0224(2) Uani 1 1 d . . . . .
N5_3 N 0.39086(12) 0.53890(4) 0.16270(4) 0.0239(2) Uani 1 1 d . . . . .
N6_3 N 0.38440(13) 0.56489(4) 0.20201(4) 0.0246(2) Uani 1 1 d . . . . .
N7_3 N 0.52271(11) 0.67170(4) 0.19624(4) 0.0203(2) Uani 1 1 d . . . . .
N8_3 N 0.64977(11) 0.67262(4) 0.19364(4) 0.0201(2) Uani 1 1 d . . . . .
C1_3 C 0.78161(17) 0.59561(5) 0.28965(5) 0.0287(3) Uani 1 1 d . . . . .
C2_3 C 0.77115(19) 0.55319(6) 0.29065(5) 0.0335(3) Uani 1 1 d . . . . .
C3_3 C 0.76106(16) 0.52902(5) 0.24870(5) 0.0266(3) Uani 1 1 d . . . . .
C4_3 C 0.8023(2) 0.63704(6) 0.32361(6) 0.0397(4) Uani 1 1 d . . . . .
C5_3 C 0.9000(4) 0.63542(10) 0.35971(10) 0.0805(11) Uani 1 1 d . . . . .
H5A_3 H 0.982659 0.633595 0.349789 0.121 Uiso 1 1 calc R U . . .
H5B_3 H 0.876032 0.610719 0.369945 0.121 Uiso 1 1 calc R U . . .
H5C_3 H 0.903895 0.660892 0.382569 0.121 Uiso 1 1 calc R U . . .
C6_3 C 0.8527(3) 0.67303(7) 0.30603(8) 0.0523(6) Uani 1 1 d . . . . .
H6A_3 H 0.926642 0.665644 0.292093 0.078 Uiso 1 1 calc R U . . .
H6B_3 H 0.876393 0.698493 0.328996 0.078 Uiso 1 1 calc R U . . .
H6C_3 H 0.787281 0.678095 0.285696 0.078 Uiso 1 1 calc R U . . .
C7_3 C 0.6765(3) 0.64793(8) 0.33962(8) 0.0590(7) Uani 1 1 d . . . . .
H7A_3 H 0.613913 0.647052 0.315718 0.088 Uiso 1 1 calc R U . . .
H7B_3 H 0.689220 0.676158 0.358695 0.088 Uiso 1 1 calc R U . . .
H7C_3 H 0.646509 0.627485 0.354600 0.088 Uiso 1 1 calc R U . . .
C8_3 C 0.7639(3) 0.53674(8) 0.32835(7) 0.0586(7) Uani 1 1 d . . . . .
C9_3 C 0.74569(18) 0.48167(5) 0.22781(6) 0.0320(3) Uani 1 1 d . . . . .
C10_3 C 0.6060(2) 0.46430(6) 0.22502(8) 0.0446(5) Uani 1 1 d . . . . .
H10A_3 H 0.553556 0.479943 0.210005 0.067 Uiso 1 1 calc R U . . .
H10B_3 H 0.582607 0.467406 0.253400 0.067 Uiso 1 1 calc R U . . .
H10C_3 H 0.593026 0.434519 0.209893 0.067 Uiso 1 1 calc R U . . .
C11_3 C 0.8320(2) 0.45853(6) 0.25156(7) 0.0422(4) Uani 1 1 d . . . . .
H11A_3 H 0.824743 0.428941 0.236053 0.063 Uiso 1 1 calc R U . . .
H11B_3 H 0.806956 0.460488 0.279584 0.063 Uiso 1 1 calc R U . . .
H11C_3 H 0.919401 0.471395 0.254199 0.063 Uiso 1 1 calc R U . . .
C12_3 C 0.7816(2) 0.47327(6) 0.18332(7) 0.0433(5) Uani 1 1 d . . . . .
H12A_3 H 0.726562 0.486445 0.166358 0.065 Uiso 1 1 calc R U . . .
H12B_3 H 0.772073 0.442912 0.170752 0.065 Uiso 1 1 calc R U . . .
H12C_3 H 0.869390 0.485064 0.184264 0.065 Uiso 1 1 calc R U . . .
C13_3 C 0.82970(14) 0.57427(5) 0.08795(5) 0.0241(3) Uani 1 1 d . . . . .
C14_3 C 0.76515(14) 0.59271(5) 0.05898(4) 0.0241(3) Uani 1 1 d . . . . .
C15_3 C 0.64109(14) 0.59450(5) 0.06971(4) 0.0217(2) Uani 1 1 d . . . . .
C16_3 C 0.96268(16) 0.56166(6) 0.09203(5) 0.0328(3) Uani 1 1 d . . . . .
C17_3 C 1.06329(18) 0.59608(9) 0.08700(8) 0.0483(5) Uani 1 1 d . . . . .
H17A_3 H 1.051803 0.598898 0.058121 0.072 Uiso 1 1 calc R U . . .
H17B_3 H 1.147388 0.588312 0.093186 0.072 Uiso 1 1 calc R U . . .
H17C_3 H 1.054542 0.622871 0.106504 0.072 Uiso 1 1 calc R U . . .
C18_3 C 0.9647(2) 0.52006(8) 0.05869(8) 0.0505(6) Uani 1 1 d . . . . .
H18A_3 H 0.945020 0.524304 0.030592 0.076 Uiso 1 1 calc R U . . .
H18B_3 H 0.901862 0.498498 0.062975 0.076 Uiso 1 1 calc R U . . .
H18C_3 H 1.048490 0.510961 0.061329 0.076 Uiso 1 1 calc R U . . .
C19_3 C 0.99865(19) 0.55449(9) 0.13542(7) 0.0466(5) Uani 1 1 d . . . . .
H19A_3 H 0.942747 0.530722 0.138953 0.070 Uiso 1 1 calc R U . . .
H19B_3 H 0.990203 0.579789 0.157165 0.070 Uiso 1 1 calc R U . . .
H19C_3 H 1.086010 0.548374 0.137932 0.070 Uiso 1 1 calc R U . . .
C20_3 C 0.82211(17) 0.60907(6) 0.02595(5) 0.0333(3) Uani 1 1 d . . . . .
C21_3 C 0.52740(15) 0.61127(5) 0.05149(5) 0.0259(3) Uani 1 1 d . . . . .
C22_3 C 0.4759(2) 0.58388(7) 0.00716(6) 0.0416(4) Uani 1 1 d . . . . .
H22A_3 H 0.403067 0.595307 -0.003951 0.062 Uiso 1 1 calc R U . . .
H22B_3 H 0.450179 0.555079 0.008599 0.062 Uiso 1 1 calc R U . . .
H22C_3 H 0.541631 0.583827 -0.011358 0.062 Uiso 1 1 calc R U . . .
C23_3 C 0.56104(19) 0.65770(6) 0.05226(7) 0.0380(4) Uani 1 1 d . . . . .
H23A_3 H 0.633139 0.660568 0.036776 0.057 Uiso 1 1 calc R U . . .
H23B_3 H 0.582697 0.674366 0.081407 0.057 Uiso 1 1 calc R U . . .
H23C_3 H 0.488715 0.667760 0.039094 0.057 Uiso 1 1 calc R U . . .
C24_3 C 0.41857(18) 0.61046(7) 0.07825(6) 0.0381(4) Uani 1 1 d . . . . .
H24A_3 H 0.348159 0.622405 0.066353 0.057 Uiso 1 1 calc R U . . .
H24B_3 H 0.447274 0.627064 0.107066 0.057 Uiso 1 1 calc R U . . .
H24C_3 H 0.390920 0.581396 0.078392 0.057 Uiso 1 1 calc R U . . .
C25_3 C 0.33202(14) 0.50040(4) 0.15998(5) 0.0237(3) Uani 1 1 d . . . . .
C26_3 C 0.29031(14) 0.50130(5) 0.19929(5) 0.0245(3) Uani 1 1 d . . . . .
C27_3 C 0.32284(15) 0.54291(5) 0.22461(5) 0.0251(3) Uani 1 1 d . . . . .
C28_3 C 0.31619(16) 0.46670(5) 0.11820(5) 0.0284(3) Uani 1 1 d . . . . .
C29_3 C 0.18213(19) 0.44323(6) 0.10868(6) 0.0375(4) Uani 1 1 d . . . . .
H29A_3 H 0.172015 0.423228 0.080988 0.056 Uiso 1 1 calc R U . . .
H29B_3 H 0.121183 0.463431 0.108868 0.056 Uiso 1 1 calc R U . . .
H29C_3 H 0.167590 0.428043 0.130105 0.056 Uiso 1 1 calc R U . . .
C30_3 C 0.4140(2) 0.43590(7) 0.11821(7) 0.0432(4) Uani 1 1 d . . . . .
H30A_3 H 0.400560 0.414441 0.091394 0.065 Uiso 1 1 calc R U . . .
H30B_3 H 0.405002 0.422411 0.141214 0.065 Uiso 1 1 calc R U . . .
H30C_3 H 0.498786 0.451182 0.122030 0.065 Uiso 1 1 calc R U . . .
C31_3 C 0.3345(2) 0.48708(6) 0.08139(6) 0.0372(4) Uani 1 1 d . . . . .
H31A_3 H 0.314463 0.465547 0.054700 0.056 Uiso 1 1 calc R U . . .
H31B_3 H 0.422149 0.499771 0.084203 0.056 Uiso 1 1 calc R U . . .
H31C_3 H 0.278461 0.508816 0.081998 0.056 Uiso 1 1 calc R U . . .
C32_3 C 0.22962(18) 0.46474(5) 0.21177(6) 0.0337(3) Uani 1 1 d . . . . .
C33_3 C 0.2997(2) 0.56437(6) 0.26913(6) 0.0364(4) Uani 1 1 d . . . . .
C34_3 C 0.3941(3) 0.55242(9) 0.30075(7) 0.0565(6) Uani 1 1 d . . . . .
H34A_3 H 0.391172 0.521792 0.294152 0.085 Uiso 1 1 calc R U . . .
H34B_3 H 0.372319 0.562829 0.329192 0.085 Uiso 1 1 calc R U . . .
H34C_3 H 0.479198 0.565018 0.299113 0.085 Uiso 1 1 calc R U . . .
C35_3 C 0.1632(3) 0.55206(8) 0.27613(8) 0.0545(6) Uani 1 1 d . . . . .
H35A_3 H 0.104975 0.561150 0.256435 0.082 Uiso 1 1 calc R U . . .
H35B_3 H 0.150808 0.565682 0.304989 0.082 Uiso 1 1 calc R U . . .
H35C_3 H 0.147092 0.521502 0.271409 0.082 Uiso 1 1 calc R U . . .
C36_3 C 0.3163(3) 0.61205(7) 0.27638(7) 0.0584(7) Uani 1 1 d . . . . .
H36A_3 H 0.403285 0.621747 0.273575 0.088 Uiso 1 1 calc R U . . .
H36B_3 H 0.297606 0.625149 0.304667 0.088 Uiso 1 1 calc R U . . .
H36C_3 H 0.258604 0.619849 0.255566 0.088 Uiso 1 1 calc R U . . .
C37_3 C 0.48227(13) 0.70514(4) 0.18540(4) 0.0193(2) Uani 1 1 d . . . . .
C38_3 C 0.58711(13) 0.72877(4) 0.17615(4) 0.0201(2) Uani 1 1 d . . . . .
C39_3 C 0.69099(13) 0.70651(4) 0.18093(4) 0.0189(2) Uani 1 1 d . . . . .
C40_3 C 0.34359(14) 0.71167(5) 0.18474(5) 0.0253(3) Uani 1 1 d . . . . .
C41_3 C 0.29071(18) 0.71890(7) 0.14264(6) 0.0376(4) Uani 1 1 d . . . . .
H41A_3 H 0.307119 0.695912 0.119606 0.056 Uiso 1 1 calc R U . . .
H41B_3 H 0.331546 0.745598 0.139596 0.056 Uiso 1 1 calc R U . . .
H41C_3 H 0.199706 0.719802 0.141843 0.056 Uiso 1 1 calc R U . . .
C42_3 C 0.26458(17) 0.67237(8) 0.18980(9) 0.0505(6) Uani 1 1 d . . . . .
H42A_3 H 0.175058 0.675942 0.186526 0.076 Uiso 1 1 calc R U . . .
H42B_3 H 0.288590 0.668365 0.217761 0.076 Uiso 1 1 calc R U . . .
H42C_3 H 0.279691 0.647748 0.168355 0.076 Uiso 1 1 calc R U . . .
C43_3 C 0.32556(18) 0.74847(8) 0.22134(6) 0.0438(5) Uani 1 1 d . . . . .
H43A_3 H 0.374756 0.774165 0.219063 0.066 Uiso 1 1 calc R U . . .
H43B_3 H 0.354222 0.742384 0.248009 0.066 Uiso 1 1 calc R U . . .
H43C_3 H 0.236205 0.752326 0.220289 0.066 Uiso 1 1 calc R U . . .
C44_3 C 0.58982(16) 0.76883(5) 0.16349(6) 0.0323(3) Uani 1 1 d . . . . .
C45_3 C 0.82946(13) 0.71404(5) 0.17439(5) 0.0222(2) Uani 1 1 d . . . . .
C46_3 C 0.88859(16) 0.67302(6) 0.16923(7) 0.0380(4) Uani 1 1 d . . . . .
H46A_3 H 0.836694 0.650850 0.147217 0.057 Uiso 1 1 calc R U . . .
H46B_3 H 0.893341 0.664801 0.195798 0.057 Uiso 1 1 calc R U . . .
H46C_3 H 0.973530 0.677188 0.161386 0.057 Uiso 1 1 calc R U . . .
C47_3 C 0.90232(16) 0.74636(6) 0.21286(5) 0.0322(3) Uani 1 1 d . . . . .
H47A_3 H 0.991450 0.750321 0.208989 0.048 Uiso 1 1 calc R U . . .
H47B_3 H 0.894079 0.736207 0.238040 0.048 Uiso 1 1 calc R U . . .
H47C_3 H 0.867940 0.773169 0.216127 0.048 Uiso 1 1 calc R U . . .
C48_3 C 0.84495(17) 0.72827(7) 0.13399(6) 0.0345(3) Uani 1 1 d . . . . .
H48A_3 H 0.797910 0.707243 0.109828 0.052 Uiso 1 1 calc R U . . .
H48B_3 H 0.934347 0.731346 0.130252 0.052 Uiso 1 1 calc R U . . .
H48C_3 H 0.812446 0.755286 0.136189 0.052 Uiso 1 1 calc R U . . .
Cu1_4 Cu 0.53873(2) 0.13982(2) 0.05802(2) 0.02595(4) Uani 1 1 d . . . . .
Cu2_4 Cu 0.48052(2) 0.21054(2) 0.11852(2) 0.02200(3) Uani 1 1 d . . . . .
Cu3_4 Cu 0.75063(2) 0.22612(2) 0.12975(2) 0.02168(3) Uani 1 1 d . . . . .
Cu4_4 Cu 0.78565(2) 0.17486(2) 0.05030(2) 0.02387(3) Uani 1 1 d . . . . .
F1_4 F 0.28841(15) 0.19907(5) -0.07269(4) 0.0540(3) Uani 1 1 d . . . . .
F2_4 F 0.27252(19) 0.25873(5) -0.03352(5) 0.0666(5) Uani 1 1 d . . . . .
F3_4 F 0.12498(13) 0.20797(6) -0.04135(5) 0.0583(4) Uani 1 1 d . . . . .
F4_4 F 0.54711(14) 0.17938(7) 0.28832(4) 0.0653(5) Uani 1 1 d . . . . .
F5_4 F 0.63349(15) 0.12622(4) 0.25795(5) 0.0541(3) Uani 1 1 d . . . . .
F6_4 F 0.74522(12) 0.18453(4) 0.29028(3) 0.0441(3) Uani 1 1 d . . . . .
F7_4 F 0.75178(16) 0.36829(4) 0.05988(5) 0.0543(4) Uani 1 1 d . . . . .
F8_4 F 0.73790(14) 0.33192(4) -0.00316(4) 0.0475(3) Uani 1 1 d . . . . .
F9_4 F 0.91962(14) 0.35526(5) 0.03159(5) 0.0568(4) Uani 1 1 d . . . . .
F10_4 F 0.92341(18) 0.01015(5) 0.07352(6) 0.0694(5) Uani 1 1 d . . . . .
F11_4 F 0.92135(18) 0.04277(6) 0.13718(6) 0.0726(5) Uani 1 1 d . . . . .
F12_4 F 0.76497(17) 0.00017(5) 0.10386(7) 0.0754(6) Uani 1 1 d . . . . .
N1_4 N 0.41989(13) 0.16966(4) 0.03703(4) 0.0270(3) Uani 1 1 d . . . . .
N2_4 N 0.40967(13) 0.20802(4) 0.06348(4) 0.0239(2) Uani 1 1 d . . . . .
N3_4 N 0.55737(11) 0.20293(4) 0.16937(4) 0.0200(2) Uani 1 1 d . . . . .
N4_4 N 0.68423(11) 0.20031(4) 0.16863(4) 0.0198(2) Uani 1 1 d . . . . .
N5_4 N 0.80128(13) 0.25636(4) 0.09194(4) 0.0230(2) Uani 1 1 d . . . . .
N6_4 N 0.79026(13) 0.23205(4) 0.05117(4) 0.0225(2) Uani 1 1 d . . . . .
N7_4 N 0.77951(13) 0.12149(4) 0.06098(4) 0.0247(2) Uani 1 1 d . . . . .
N8_4 N 0.66682(12) 0.11020(4) 0.07416(4) 0.0235(2) Uani 1 1 d . . . . .
C1_4 C 0.36071(15) 0.16725(5) -0.00141(5) 0.0253(3) Uani 1 1 d . . . . .
C2_4 C 0.31414(15) 0.20551(5) 0.00024(5) 0.0262(3) Uani 1 1 d . . . . .
C3_4 C 0.34459(15) 0.23030(5) 0.04230(5) 0.0246(3) Uani 1 1 d . . . . .
C4_4 C 0.35054(19) 0.12619(7) -0.03614(6) 0.0391(4) Uani 1 1 d . . . . .
C5_4 C 0.2167(2) 0.11431(7) -0.06016(7) 0.0434(4) Uani 1 1 d . . . . .
H5A_4 H 0.200340 0.134341 -0.076902 0.065 Uiso 1 1 calc R U . . .
H5B_4 H 0.155222 0.115065 -0.040103 0.065 Uiso 1 1 calc R U . . .
H5C_4 H 0.209473 0.085948 -0.078778 0.065 Uiso 1 1 calc R U . . .
C6_4 C 0.3703(3) 0.08881(7) -0.01581(8) 0.0585(7) Uani 1 1 d . . . . .
H6A_4 H 0.344620 0.062129 -0.037015 0.088 Uiso 1 1 calc R U . . .
H6B_4 H 0.319265 0.090352 0.007344 0.088 Uiso 1 1 calc R U . . .
H6C_4 H 0.459417 0.090573 -0.005062 0.088 Uiso 1 1 calc R U . . .
C7_4 C 0.4482(2) 0.12795(10) -0.06577(8) 0.0644(8) Uani 1 1 d . . . . .
H7A_4 H 0.440356 0.100963 -0.086822 0.097 Uiso 1 1 calc R U . . .
H7B_4 H 0.532567 0.133710 -0.049854 0.097 Uiso 1 1 calc R U . . .
H7C_4 H 0.435031 0.150324 -0.079827 0.097 Uiso 1 1 calc R U . . .
C8_4 C 0.2496(2) 0.21772(7) -0.03591(6) 0.0390(4) Uani 1 1 d . . . . .
C9_4 C 0.3195(2) 0.27429(6) 0.06388(6) 0.0383(4) Uani 1 1 d . . . . .
C10_4 C 0.4157(3) 0.30657(7) 0.05253(9) 0.0640(8) Uani 1 1 d . . . . .
H10A_4 H 0.395796 0.306311 0.022924 0.096 Uiso 1 1 calc R U . . .
H10B_4 H 0.500862 0.299077 0.057284 0.096 Uiso 1 1 calc R U . . .
H10C_4 H 0.411091 0.334709 0.070205 0.096 Uiso 1 1 calc R U . . .
C11_4 C 0.1865(3) 0.28209(10) 0.05133(10) 0.0727(10) Uani 1 1 d . . . . .
H11A_4 H 0.170746 0.276782 0.020709 0.109 Uiso 1 1 calc R U . . .
H11B_4 H 0.176070 0.311311 0.064352 0.109 Uiso 1 1 calc R U . . .
H11C_4 H 0.126547 0.263227 0.060800 0.109 Uiso 1 1 calc R U . . .
C12_4 C 0.3403(3) 0.28211(7) 0.11132(7) 0.0561(7) Uani 1 1 d . . . . .
H12A_4 H 0.279924 0.262826 0.120100 0.084 Uiso 1 1 calc R U . . .
H12B_4 H 0.328196 0.311157 0.124383 0.084 Uiso 1 1 calc R U . . .
H12C_4 H 0.426244 0.277393 0.120103 0.084 Uiso 1 1 calc R U . . .
C13_4 C 0.52132(13) 0.19165(4) 0.20329(4) 0.0197(2) Uani 1 1 d . . . . .
C14_4 C 0.62917(14) 0.18202(4) 0.22530(4) 0.0213(2) Uani 1 1 d . . . . .
C15_4 C 0.72971(13) 0.18722(4) 0.20170(4) 0.0194(2) Uani 1 1 d . . . . .
C16_4 C 0.38442(14) 0.19142(5) 0.21174(5) 0.0261(3) Uani 1 1 d . . . . .
C17_4 C 0.3317(2) 0.14872(6) 0.21760(7) 0.0417(4) Uani 1 1 d . . . . .
H17A_4 H 0.340560 0.126497 0.192742 0.063 Uiso 1 1 calc R U . . .
H17B_4 H 0.242493 0.148789 0.221386 0.063 Uiso 1 1 calc R U . . .
H17C_4 H 0.378478 0.143594 0.242432 0.063 Uiso 1 1 calc R U . . .
C18_4 C 0.37240(19) 0.22690(6) 0.25036(7) 0.0414(4) Uani 1 1 d . . . . .
H18A_4 H 0.400800 0.254040 0.245207 0.062 Uiso 1 1 calc R U . . .
H18B_4 H 0.424510 0.223207 0.274876 0.062 Uiso 1 1 calc R U . . .
H18C_4 H 0.284211 0.226102 0.255626 0.062 Uiso 1 1 calc R U . . .
C19_4 C 0.30202(18) 0.19906(10) 0.17482(8) 0.0564(7) Uani 1 1 d . . . . .
H19A_4 H 0.308461 0.177319 0.149297 0.085 Uiso 1 1 calc R U . . .
H19B_4 H 0.330404 0.226728 0.170875 0.085 Uiso 1 1 calc R U . . .
H19C_4 H 0.214237 0.198037 0.180548 0.085 Uiso 1 1 calc R U . . .
C20_4 C 0.63775(17) 0.16786(6) 0.26468(5) 0.0331(3) Uani 1 1 d . . . . .
C21_4 C 0.86876(14) 0.18149(5) 0.20778(5) 0.0238(3) Uani 1 1 d . . . . .
C22_4 C 0.94188(16) 0.22029(5) 0.23937(6) 0.0324(3) Uani 1 1 d . . . . .
H22A_4 H 1.032132 0.217685 0.241209 0.049 Uiso 1 1 calc R U . . .
H22B_4 H 0.913800 0.222509 0.267023 0.049 Uiso 1 1 calc R U . . .
H22C_4 H 0.926491 0.245508 0.230070 0.049 Uiso 1 1 calc R U . . .
C23_4 C 0.88977(17) 0.14121(6) 0.22182(7) 0.0365(4) Uani 1 1 d . . . . .
H23A_4 H 0.841685 0.116830 0.201357 0.055 Uiso 1 1 calc R U . . .
H23B_4 H 0.861399 0.143316 0.249418 0.055 Uiso 1 1 calc R U . . .
H23C_4 H 0.979566 0.137908 0.223578 0.055 Uiso 1 1 calc R U . . .
C24_4 C 0.92376(17) 0.17660(7) 0.16585(6) 0.0386(4) Uani 1 1 d . . . . .
H24A_4 H 0.870336 0.154680 0.144013 0.058 Uiso 1 1 calc R U . . .
H24B_4 H 1.009021 0.168725 0.169019 0.058 Uiso 1 1 calc R U . . .
H24C_4 H 0.926924 0.203268 0.157849 0.058 Uiso 1 1 calc R U . . .
C25_4 C 0.81181(14) 0.29705(5) 0.09209(5) 0.0237(3) Uani 1 1 d . . . . .
C26_4 C 0.80360(15) 0.29914(5) 0.04968(5) 0.0244(3) Uani 1 1 d . . . . .
C27_4 C 0.79217(14) 0.25743(5) 0.02520(4) 0.0232(2) Uani 1 1 d . . . . .
C28_4 C 0.83251(17) 0.33048(5) 0.13389(5) 0.0291(3) Uani 1 1 d . . . . .
C29_4 C 0.9347(2) 0.36637(7) 0.13338(7) 0.0469(5) Uani 1 1 d . . . . .
H29A_4 H 1.013390 0.354846 0.127292 0.070 Uiso 1 1 calc R U . . .
H29B_4 H 0.948546 0.386816 0.160854 0.070 Uiso 1 1 calc R U . . .
H29C_4 H 0.907158 0.380241 0.111680 0.070 Uiso 1 1 calc R U . . .
C30_4 C 0.7089(2) 0.34744(7) 0.14435(7) 0.0427(4) Uani 1 1 d . . . . .
H30A_4 H 0.676373 0.360050 0.122222 0.064 Uiso 1 1 calc R U . . .
H30B_4 H 0.723975 0.368758 0.171271 0.064 Uiso 1 1 calc R U . . .
H30C_4 H 0.647188 0.324375 0.146264 0.064 Uiso 1 1 calc R U . . .
C31_4 C 0.8809(3) 0.31210(7) 0.16976(6) 0.0469(5) Uani 1 1 d . . . . .
H31A_4 H 0.818695 0.289282 0.171948 0.070 Uiso 1 1 calc R U . . .
H31B_4 H 0.894232 0.334106 0.196194 0.070 Uiso 1 1 calc R U . . .
H31C_4 H 0.960587 0.301148 0.164105 0.070 Uiso 1 1 calc R U . . .
C32_4 C 0.8043(2) 0.33806(6) 0.03487(6) 0.0358(4) Uani 1 1 d . . . . .
C33_4 C 0.77970(16) 0.23814(6) -0.02218(5) 0.0291(3) Uani 1 1 d . . . . .
C34_4 C 0.6436(2) 0.23797(7) -0.04140(6) 0.0410(4) Uani 1 1 d . . . . .
H34A_4 H 0.632909 0.223060 -0.071230 0.061 Uiso 1 1 calc R U . . .
H34B_4 H 0.625682 0.266952 -0.038471 0.061 Uiso 1 1 calc R U . . .
H34C_4 H 0.585364 0.223790 -0.026763 0.061 Uiso 1 1 calc R U . . .
C35_4 C 0.8737(2) 0.26159(7) -0.04334(6) 0.0398(4) Uani 1 1 d . . . . .
H35A_4 H 0.871398 0.246113 -0.072753 0.060 Uiso 1 1 calc R U . . .
H35B_4 H 0.958849 0.263810 -0.028700 0.060 Uiso 1 1 calc R U . . .
H35C_4 H 0.850891 0.289801 -0.042028 0.060 Uiso 1 1 calc R U . . .
C36_4 C 0.8092(2) 0.19239(6) -0.03125(5) 0.0383(4) Uani 1 1 d . . . . .
H36A_4 H 0.799076 0.180166 -0.061663 0.058 Uiso 1 1 calc R U . . .
H36B_4 H 0.751175 0.176074 -0.018392 0.058 Uiso 1 1 calc R U . . .
H36C_4 H 0.896011 0.191830 -0.019451 0.058 Uiso 1 1 calc R U . . .
C37_4 C 0.86109(15) 0.09471(5) 0.06794(5) 0.0266(3) Uani 1 1 d . . . . .
C38_4 C 0.79799(16) 0.06540(5) 0.08614(5) 0.0280(3) Uani 1 1 d . . . . .
C39_4 C 0.67529(15) 0.07662(5) 0.08976(5) 0.0251(3) Uani 1 1 d . . . . .
C40_4 C 0.99281(18) 0.09876(6) 0.05467(7) 0.0364(4) Uani 1 1 d . . . . .
C41_4 C 1.0291(2) 0.14200(8) 0.04833(10) 0.0555(6) Uani 1 1 d . . . . .
H41A_4 H 1.116771 0.144593 0.042515 0.083 Uiso 1 1 calc R U . . .
H41B_4 H 1.020197 0.163451 0.073790 0.083 Uiso 1 1 calc R U . . .
H41C_4 H 0.973933 0.145923 0.024581 0.083 Uiso 1 1 calc R U . . .
C42_4 C 0.9957(3) 0.06535(9) 0.01375(9) 0.0615(7) Uani 1 1 d . . . . .
H42A_4 H 0.936110 0.070194 -0.008429 0.092 Uiso 1 1 calc R U . . .
H42B_4 H 0.972026 0.037431 0.017904 0.092 Uiso 1 1 calc R U . . .
H42C_4 H 1.080809 0.067024 0.005559 0.092 Uiso 1 1 calc R U . . .
C43_4 C 1.0952(2) 0.09350(10) 0.08912(10) 0.0606(7) Uani 1 1 d . . . . .
H43A_4 H 1.082817 0.064738 0.092243 0.091 Uiso 1 1 calc R U . . .
H43B_4 H 1.088190 0.113340 0.115885 0.091 Uiso 1 1 calc R U . . .
H43C_4 H 1.178949 0.099119 0.080885 0.091 Uiso 1 1 calc R U . . .
C44_4 C 0.8531(2) 0.03053(6) 0.09983(8) 0.0420(4) Uani 1 1 d . . . . .
C45_4 C 0.56256(16) 0.05855(5) 0.10738(6) 0.0299(3) Uani 1 1 d . . . . .
C46_4 C 0.4566(2) 0.08646(8) 0.10944(9) 0.0474(5) Uani 1 1 d . . . . .
H46A_4 H 0.420902 0.085932 0.080893 0.071 Uiso 1 1 calc R U . . .
H46B_4 H 0.490466 0.115337 0.124632 0.071 Uiso 1 1 calc R U . . .
H46C_4 H 0.390763 0.075972 0.124117 0.071 Uiso 1 1 calc R U . . .
C47_4 C 0.5989(2) 0.05748(9) 0.15312(8) 0.0516(5) Uani 1 1 d . . . . .
H47A_4 H 0.523872 0.047968 0.164525 0.077 Uiso 1 1 calc R U . . .
H47B_4 H 0.634190 0.085695 0.169853 0.077 Uiso 1 1 calc R U . . .
H47C_4 H 0.661715 0.038081 0.154171 0.077 Uiso 1 1 calc R U . . .
C48_4 C 0.5056(3) 0.01519(8) 0.07932(10) 0.0629(8) Uani 1 1 d . . . . .
H48A_4 H 0.481139 0.017526 0.050746 0.094 Uiso 1 1 calc R U . . .
H48B_4 H 0.431171 0.004958 0.090555 0.094 Uiso 1 1 calc R U . . .
H48C_4 H 0.568071 -0.004541 0.078772 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1_1 N1_1 1.8757(12) . ?
Cu1_1 N8_1 1.8777(11) . ?
Cu1_1 Cu2_1 2.8068(5) . ?
Cu1_1 Cu4_1 2.8973(5) . ?
Cu2_1 N3_1 1.8838(13) . ?
Cu2_1 N2_1 1.8852(12) . ?
Cu2_1 Cu3_1 2.8292(5) . ?
Cu3_1 N5_1 1.8644(12) . ?
Cu3_1 N4_1 1.8667(13) . ?
Cu3_1 Cu4_1 2.8314(6) . ?
Cu4_1 N7_1 1.8843(11) . ?
Cu4_1 N6_1 1.8843(12) . ?
F1_1 C8_1 1.348(2) . ?
F2_1 C8_1 1.352(2) . ?
F3_1 C8_1 1.337(2) . ?
F4_1 C20_1 1.338(2) . ?
F5_1 C20_1 1.338(3) . ?
F6_1 C20_1 1.338(3) . ?
F7_1 C32_1 1.339(3) . ?
F8_1 C32_1 1.346(2) . ?
F9_1 C32_1 1.346(2) . ?
F10_1 C44_1 1.342(2) . ?
F11_1 C44_1 1.350(2) . ?
F12_1 C44_1 1.345(2) . ?
N1_1 C1_1 1.3420(17) . ?
N1_1 N2_1 1.3814(16) . ?
N2_1 C3_1 1.3423(17) . ?
N3_1 C13_1 1.3457(19) . ?
N3_1 N4_1 1.3764(18) . ?
N4_1 C15_1 1.3406(18) . ?
N5_1 C25_1 1.3413(18) . ?
N5_1 N6_1 1.3791(17) . ?
N6_1 C27_1 1.3414(18) . ?
N7_1 C37_1 1.3451(17) . ?
N7_1 N8_1 1.3747(16) . ?
N8_1 C39_1 1.3425(17) . ?
C1_1 C2_1 1.404(2) . ?
C1_1 C4_1 1.531(2) . ?
C2_1 C3_1 1.419(2) . ?
C2_1 C8_1 1.487(2) . ?
C3_1 C9_1 1.527(2) . ?
C4_1 C6_1 1.531(2) . ?
C4_1 C7_1 1.536(2) . ?
C4_1 C5_1 1.540(3) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C9_1 C12_1 1.530(3) . ?
C9_1 C10_1 1.538(3) . ?
C9_1 C11_1 1.538(2) . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 C14_1 1.417(2) . ?
C13_1 C16_1 1.527(2) . ?
C14_1 C15_1 1.411(2) . ?
C14_1 C20_1 1.491(2) . ?
C15_1 C21_1 1.528(2) . ?
C16_1 C17_1 1.530(3) . ?
C16_1 C19_1 1.538(3) . ?
C16_1 C18_1 1.544(3) . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C21_1 C23_1 1.533(3) . ?
C21_1 C24_1 1.535(2) . ?
C21_1 C22_1 1.542(3) . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 C26_1 1.407(2) . ?
C25_1 C28_1 1.534(2) . ?
C26_1 C27_1 1.414(2) . ?
C26_1 C32_1 1.481(2) . ?
C27_1 C33_1 1.529(2) . ?
C28_1 C29_1 1.530(3) . ?
C28_1 C30_1 1.531(2) . ?
C28_1 C31_1 1.533(3) . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C33_1 C34_1 1.534(3) . ?
C33_1 C36_1 1.538(3) . ?
C33_1 C35_1 1.542(3) . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C37_1 C38_1 1.4128(19) . ?
C37_1 C40_1 1.524(2) . ?
C38_1 C39_1 1.4132(19) . ?
C38_1 C44_1 1.484(2) . ?
C39_1 C45_1 1.5247(19) . ?
C40_1 C42_1 1.537(2) . ?
C40_1 C41_1 1.540(2) . ?
C40_1 C43_1 1.543(2) . ?
C41_1 H41A_1 0.9800 . ?
C41_1 H41B_1 0.9800 . ?
C41_1 H41C_1 0.9800 . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
C43_1 H43A_1 0.9800 . ?
C43_1 H43B_1 0.9800 . ?
C43_1 H43C_1 0.9800 . ?
C45_1 C46_1 1.527(2) . ?
C45_1 C48_1 1.533(2) . ?
C45_1 C47_1 1.548(2) . ?
C46_1 H46A_1 0.9800 . ?
C46_1 H46B_1 0.9800 . ?
C46_1 H46C_1 0.9800 . ?
C47_1 H47A_1 0.9800 . ?
C47_1 H47B_1 0.9800 . ?
C47_1 H47C_1 0.9800 . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
Cu1_2 N1_2 1.8642(13) . ?
Cu1_2 N8_2 1.8677(13) . ?
Cu1_2 Cu2_2 2.8341(6) . ?
Cu1_2 Cu4_2 2.8361(5) . ?
Cu2_2 N3_2 1.8833(12) . ?
Cu2_2 N2_2 1.8857(12) . ?
Cu2_2 Cu3_2 2.9096(5) . ?
Cu3_2 N5_2 1.8752(12) . ?
Cu3_2 N4_2 1.8785(12) . ?
Cu3_2 Cu4_2 2.8211(6) . ?
Cu4_2 N6_2 1.8778(13) . ?
Cu4_2 N7_2 1.8817(13) . ?
F1_2 C8_2 1.340(3) . ?
F2_2 C8_2 1.345(2) . ?
F3_2 C8_2 1.343(2) . ?
F4_2 C20_2 1.349(2) . ?
F5_2 C20_2 1.342(3) . ?
F6_2 C20_2 1.334(2) . ?
F7_2 C32_2 1.346(3) . ?
F8_2 C32_2 1.335(3) . ?
F9_2 C32_2 1.326(3) . ?
F10_2 C44_2 1.319(3) . ?
F11_2 C44_2 1.354(3) . ?
F12_2 C44_2 1.333(3) . ?
N1_2 C1_2 1.3457(18) . ?
N1_2 N2_2 1.3775(17) . ?
N2_2 C3_2 1.3423(18) . ?
N3_2 C13_2 1.3424(17) . ?
N3_2 N4_2 1.3804(16) . ?
N4_2 C15_2 1.3374(17) . ?
N5_2 C25_2 1.3409(18) . ?
N5_2 N6_2 1.3809(16) . ?
N6_2 C27_2 1.3443(18) . ?
N7_2 C37_2 1.3397(19) . ?
N7_2 N8_2 1.3755(18) . ?
N8_2 C39_2 1.3389(19) . ?
C1_2 C2_2 1.409(2) . ?
C1_2 C4_2 1.533(2) . ?
C2_2 C3_2 1.416(2) . ?
C2_2 C8_2 1.478(2) . ?
C3_2 C9_2 1.526(2) . ?
C4_2 C6_2 1.534(2) . ?
C4_2 C7_2 1.534(2) . ?
C4_2 C5_2 1.539(3) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C9_2 C12_2 1.533(3) . ?
C9_2 C11_2 1.537(3) . ?
C9_2 C10_2 1.540(3) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 C14_2 1.415(2) . ?
C13_2 C16_2 1.527(2) . ?
C14_2 C15_2 1.4118(19) . ?
C14_2 C20_2 1.486(2) . ?
C15_2 C21_2 1.527(2) . ?
C16_2 C18_2 1.536(2) . ?
C16_2 C17_2 1.536(2) . ?
C16_2 C19_2 1.540(2) . ?
C17_2 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?
C21_2 C24_2 1.528(2) . ?
C21_2 C23_2 1.535(2) . ?
C21_2 C22_2 1.539(2) . ?
C22_2 H22A_2 0.9800 . ?
C22_2 H22B_2 0.9800 . ?
C22_2 H22C_2 0.9800 . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
C25_2 C26_2 1.413(2) . ?
C25_2 C28_2 1.522(2) . ?
C26_2 C27_2 1.412(2) . ?
C26_2 C32_2 1.487(2) . ?
C27_2 C33_2 1.521(2) . ?
C28_2 C30_2 1.536(3) . ?
C28_2 C29_2 1.542(3) . ?
C28_2 C31_2 1.542(2) . ?
C29_2 H29A_2 0.9800 . ?
C29_2 H29B_2 0.9800 . ?
C29_2 H29C_2 0.9800 . ?
C30_2 H30A_2 0.9800 . ?
C30_2 H30B_2 0.9800 . ?
C30_2 H30C_2 0.9800 . ?
C31_2 H31A_2 0.9800 . ?
C31_2 H31B_2 0.9800 . ?
C31_2 H31C_2 0.9800 . ?
C33_2 C36_2 1.535(3) . ?
C33_2 C35_2 1.537(2) . ?
C33_2 C34_2 1.539(3) . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 H35A_2 0.9800 . ?
C35_2 H35B_2 0.9800 . ?
C35_2 H35C_2 0.9800 . ?
C36_2 H36A_2 0.9800 . ?
C36_2 H36B_2 0.9800 . ?
C36_2 H36C_2 0.9800 . ?
C37_2 C38_2 1.416(2) . ?
C37_2 C40_2 1.525(2) . ?
C38_2 C39_2 1.415(2) . ?
C38_2 C44_2 1.487(2) . ?
C39_2 C45_2 1.529(2) . ?
C40_2 C42_2 1.525(3) . ?
C40_2 C43_2 1.538(3) . ?
C40_2 C41_2 1.543(3) . ?
C41_2 H41A_2 0.9800 . ?
C41_2 H41B_2 0.9800 . ?
C41_2 H41C_2 0.9800 . ?
C42_2 H42A_2 0.9800 . ?
C42_2 H42B_2 0.9800 . ?
C42_2 H42C_2 0.9800 . ?
C43_2 H43A_2 0.9800 . ?
C43_2 H43B_2 0.9800 . ?
C43_2 H43C_2 0.9800 . ?
C45_2 C46_2 1.539(3) . ?
C45_2 C47_2 1.542(3) . ?
C45_2 C48_2 1.545(3) . ?
C46_2 H46A_2 0.9800 . ?
C46_2 H46B_2 0.9800 . ?
C46_2 H46C_2 0.9800 . ?
C47_2 H47A_2 0.9800 . ?
C47_2 H47B_2 0.9800 . ?
C47_2 H47C_2 0.9800 . ?
C48_2 H48A_2 0.9800 . ?
C48_2 H48B_2 0.9800 . ?
C48_2 H48C_2 0.9800 . ?
Cu1_3 N1_3 1.8696(13) . ?
Cu1_3 N8_3 1.8737(12) . ?
Cu1_3 Cu2_3 2.8479(5) . ?
Cu1_3 Cu4_3 2.8651(5) . ?
Cu2_3 N2_3 1.8767(14) . ?
Cu2_3 N3_3 1.8774(13) . ?
Cu2_3 Cu3_3 2.8506(5) . ?
Cu3_3 N5_3 1.8732(13) . ?
Cu3_3 N4_3 1.8791(13) . ?
Cu3_3 Cu4_3 2.8518(6) . ?
Cu4_3 N6_3 1.8827(13) . ?
Cu4_3 N7_3 1.8882(12) . ?
F1_3 C8_3 1.353(3) . ?
F2_3 C8_3 1.343(3) . ?
F3_3 C8_3 1.325(4) . ?
F4_3 C20_3 1.342(2) . ?
F5_3 C20_3 1.341(2) . ?
F6_3 C20_3 1.343(2) . ?
F7_3 C32_3 1.343(2) . ?
F8_3 C32_3 1.334(2) . ?
F9_3 C32_3 1.350(2) . ?
F10_3 C44_3 1.345(2) . ?
F11_3 C44_3 1.339(2) . ?
F12_3 C44_3 1.337(2) . ?
N1_3 C1_3 1.346(2) . ?
N1_3 N2_3 1.3754(17) . ?
N2_3 C3_3 1.3370(19) . ?
N3_3 C13_3 1.3447(19) . ?
N3_3 N4_3 1.3794(18) . ?
N4_3 C15_3 1.3414(19) . ?
N5_3 C25_3 1.3446(19) . ?
N5_3 N6_3 1.3859(17) . ?
N6_3 C27_3 1.3402(19) . ?
N7_3 C37_3 1.3415(18) . ?
N7_3 N8_3 1.3754(16) . ?
N8_3 C39_3 1.3422(17) . ?
C1_3 C2_3 1.406(2) . ?
C1_3 C4_3 1.527(2) . ?
C2_3 C3_3 1.411(2) . ?
C2_3 C8_3 1.484(3) . ?
C3_3 C9_3 1.536(2) . ?
C4_3 C6_3 1.525(3) . ?
C4_3 C5_3 1.526(3) . ?
C4_3 C7_3 1.544(4) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C9_3 C12_3 1.526(3) . ?
C9_3 C11_3 1.534(3) . ?
C9_3 C10_3 1.541(3) . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 C14_3 1.418(2) . ?
C13_3 C16_3 1.531(2) . ?
C14_3 C15_3 1.417(2) . ?
C14_3 C20_3 1.490(2) . ?
C15_3 C21_3 1.522(2) . ?
C16_3 C19_3 1.531(3) . ?
C16_3 C18_3 1.543(3) . ?
C16_3 C17_3 1.544(3) . ?
C17_3 H17A_3 0.9800 . ?
C17_3 H17B_3 0.9800 . ?
C17_3 H17C_3 0.9800 . ?
C18_3 H18A_3 0.9800 . ?
C18_3 H18B_3 0.9800 . ?
C18_3 H18C_3 0.9800 . ?
C19_3 H19A_3 0.9800 . ?
C19_3 H19B_3 0.9800 . ?
C19_3 H19C_3 0.9800 . ?
C21_3 C23_3 1.537(2) . ?
C21_3 C24_3 1.537(2) . ?
C21_3 C22_3 1.541(2) . ?
C22_3 H22A_3 0.9800 . ?
C22_3 H22B_3 0.9800 . ?
C22_3 H22C_3 0.9800 . ?
C23_3 H23A_3 0.9800 . ?
C23_3 H23B_3 0.9800 . ?
C23_3 H23C_3 0.9800 . ?
C24_3 H24A_3 0.9800 . ?
C24_3 H24B_3 0.9800 . ?
C24_3 H24C_3 0.9800 . ?
C25_3 C26_3 1.412(2) . ?
C25_3 C28_3 1.533(2) . ?
C26_3 C27_3 1.416(2) . ?
C26_3 C32_3 1.484(2) . ?
C27_3 C33_3 1.528(2) . ?
C28_3 C30_3 1.534(3) . ?
C28_3 C29_3 1.535(2) . ?
C28_3 C31_3 1.549(3) . ?
C29_3 H29A_3 0.9800 . ?
C29_3 H29B_3 0.9800 . ?
C29_3 H29C_3 0.9800 . ?
C30_3 H30A_3 0.9800 . ?
C30_3 H30B_3 0.9800 . ?
C30_3 H30C_3 0.9800 . ?
C31_3 H31A_3 0.9800 . ?
C31_3 H31B_3 0.9800 . ?
C31_3 H31C_3 0.9800 . ?
C33_3 C36_3 1.527(3) . ?
C33_3 C34_3 1.535(3) . ?
C33_3 C35_3 1.539(3) . ?
C34_3 H34A_3 0.9800 . ?
C34_3 H34B_3 0.9800 . ?
C34_3 H34C_3 0.9800 . ?
C35_3 H35A_3 0.9800 . ?
C35_3 H35B_3 0.9800 . ?
C35_3 H35C_3 0.9800 . ?
C36_3 H36A_3 0.9800 . ?
C36_3 H36B_3 0.9800 . ?
C36_3 H36C_3 0.9800 . ?
C37_3 C38_3 1.4104(19) . ?
C37_3 C40_3 1.526(2) . ?
C38_3 C39_3 1.4134(19) . ?
C38_3 C44_3 1.483(2) . ?
C39_3 C45_3 1.531(2) . ?
C40_3 C41_3 1.535(2) . ?
C40_3 C43_3 1.536(3) . ?
C40_3 C42_3 1.536(3) . ?
C41_3 H41A_3 0.9800 . ?
C41_3 H41B_3 0.9800 . ?
C41_3 H41C_3 0.9800 . ?
C42_3 H42A_3 0.9800 . ?
C42_3 H42B_3 0.9800 . ?
C42_3 H42C_3 0.9800 . ?
C43_3 H43A_3 0.9800 . ?
C43_3 H43B_3 0.9800 . ?
C43_3 H43C_3 0.9800 . ?
C45_3 C46_3 1.534(2) . ?
C45_3 C47_3 1.535(2) . ?
C45_3 C48_3 1.541(2) . ?
C46_3 H46A_3 0.9800 . ?
C46_3 H46B_3 0.9800 . ?
C46_3 H46C_3 0.9800 . ?
C47_3 H47A_3 0.9800 . ?
C47_3 H47B_3 0.9800 . ?
C47_3 H47C_3 0.9800 . ?
C48_3 H48A_3 0.9800 . ?
C48_3 H48B_3 0.9800 . ?
C48_3 H48C_3 0.9800 . ?
Cu1_4 N1_4 1.8701(13) . ?
Cu1_4 N8_4 1.8753(13) . ?
Cu1_4 Cu2_4 2.8497(5) . ?
Cu1_4 Cu4_4 2.8532(5) . ?
Cu2_4 N2_4 1.8838(13) . ?
Cu2_4 N3_4 1.8850(12) . ?
Cu2_4 Cu3_4 2.8716(5) . ?
Cu3_4 N4_4 1.8693(12) . ?
Cu3_4 N5_4 1.8719(12) . ?
Cu3_4 Cu4_4 2.8417(6) . ?
Cu4_4 N7_4 1.8801(13) . ?
Cu4_4 N6_4 1.8812(13) . ?
F1_4 C8_4 1.349(2) . ?
F2_4 C8_4 1.337(2) . ?
F3_4 C8_4 1.332(2) . ?
F4_4 C20_4 1.336(2) . ?
F5_4 C20_4 1.337(2) . ?
F6_4 C20_4 1.347(2) . ?
F7_4 C32_4 1.342(2) . ?
F8_4 C32_4 1.344(2) . ?
F9_4 C32_4 1.339(2) . ?
F10_4 C44_4 1.314(3) . ?
F11_4 C44_4 1.323(3) . ?
F12_4 C44_4 1.353(3) . ?
N1_4 C1_4 1.3461(19) . ?
N1_4 N2_4 1.3759(18) . ?
N2_4 C3_4 1.3345(19) . ?
N3_4 C13_4 1.3463(17) . ?
N3_4 N4_4 1.3777(16) . ?
N4_4 C15_4 1.3390(17) . ?
N5_4 C25_4 1.3389(19) . ?
N5_4 N6_4 1.3792(17) . ?
N6_4 C27_4 1.3405(18) . ?
N7_4 C37_4 1.349(2) . ?
N7_4 N8_4 1.3762(18) . ?
N8_4 C39_4 1.3417(19) . ?
C1_4 C2_4 1.397(2) . ?
C1_4 C4_4 1.537(2) . ?
C2_4 C3_4 1.421(2) . ?
C2_4 C8_4 1.485(2) . ?
C3_4 C9_4 1.519(2) . ?
C4_4 C7_4 1.512(3) . ?
C4_4 C5_4 1.540(3) . ?
C4_4 C6_4 1.568(3) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C9_4 C11_4 1.514(3) . ?
C9_4 C12_4 1.518(3) . ?
C9_4 C10_4 1.552(4) . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C13_4 C14_4 1.413(2) . ?
C13_4 C16_4 1.525(2) . ?
C14_4 C15_4 1.4154(19) . ?
C14_4 C20_4 1.487(2) . ?
C15_4 C21_4 1.525(2) . ?
C16_4 C19_4 1.525(3) . ?
C16_4 C17_4 1.535(2) . ?
C16_4 C18_4 1.536(3) . ?
C17_4 H17A_4 0.9800 . ?
C17_4 H17B_4 0.9800 . ?
C17_4 H17C_4 0.9800 . ?
C18_4 H18A_4 0.9800 . ?
C18_4 H18B_4 0.9800 . ?
C18_4 H18C_4 0.9800 . ?
C19_4 H19A_4 0.9800 . ?
C19_4 H19B_4 0.9800 . ?
C19_4 H19C_4 0.9800 . ?
C21_4 C22_4 1.532(2) . ?
C21_4 C24_4 1.540(2) . ?
C21_4 C23_4 1.544(2) . ?
C22_4 H22A_4 0.9800 . ?
C22_4 H22B_4 0.9800 . ?
C22_4 H22C_4 0.9800 . ?
C23_4 H23A_4 0.9800 . ?
C23_4 H23B_4 0.9800 . ?
C23_4 H23C_4 0.9800 . ?
C24_4 H24A_4 0.9800 . ?
C24_4 H24B_4 0.9800 . ?
C24_4 H24C_4 0.9800 . ?
C25_4 C26_4 1.417(2) . ?
C25_4 C28_4 1.527(2) . ?
C26_4 C27_4 1.406(2) . ?
C26_4 C32_4 1.485(2) . ?
C27_4 C33_4 1.529(2) . ?
C28_4 C30_4 1.530(3) . ?
C28_4 C31_4 1.531(3) . ?
C28_4 C29_4 1.542(3) . ?
C29_4 H29A_4 0.9800 . ?
C29_4 H29B_4 0.9800 . ?
C29_4 H29C_4 0.9800 . ?
C30_4 H30A_4 0.9800 . ?
C30_4 H30B_4 0.9800 . ?
C30_4 H30C_4 0.9800 . ?
C31_4 H31A_4 0.9800 . ?
C31_4 H31B_4 0.9800 . ?
C31_4 H31C_4 0.9800 . ?
C33_4 C34_4 1.537(3) . ?
C33_4 C35_4 1.539(2) . ?
C33_4 C36_4 1.540(3) . ?
C34_4 H34A_4 0.9800 . ?
C34_4 H34B_4 0.9800 . ?
C34_4 H34C_4 0.9800 . ?
C35_4 H35A_4 0.9800 . ?
C35_4 H35B_4 0.9800 . ?
C35_4 H35C_4 0.9800 . ?
C36_4 H36A_4 0.9800 . ?
C36_4 H36B_4 0.9800 . ?
C36_4 H36C_4 0.9800 . ?
C37_4 C38_4 1.414(2) . ?
C37_4 C40_4 1.527(2) . ?
C38_4 C39_4 1.413(2) . ?
C38_4 C44_4 1.491(2) . ?
C39_4 C45_4 1.528(2) . ?
C40_4 C41_4 1.516(3) . ?
C40_4 C42_4 1.530(3) . ?
C40_4 C43_4 1.559(3) . ?
C41_4 H41A_4 0.9800 . ?
C41_4 H41B_4 0.9800 . ?
C41_4 H41C_4 0.9800 . ?
C42_4 H42A_4 0.9800 . ?
C42_4 H42B_4 0.9800 . ?
C42_4 H42C_4 0.9800 . ?
C43_4 H43A_4 0.9800 . ?
C43_4 H43B_4 0.9800 . ?
C43_4 H43C_4 0.9800 . ?
C45_4 C46_4 1.531(3) . ?
C45_4 C47_4 1.536(3) . ?
C45_4 C48_4 1.537(3) . ?
C46_4 H46A_4 0.9800 . ?
C46_4 H46B_4 0.9800 . ?
C46_4 H46C_4 0.9800 . ?
C47_4 H47A_4 0.9800 . ?
C47_4 H47B_4 0.9800 . ?
C47_4 H47C_4 0.9800 . ?
C48_4 H48A_4 0.9800 . ?
C48_4 H48B_4 0.9800 . ?
C48_4 H48C_4 0.9800 . ?

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
N1_1 Cu1_1 N8_1 170.46(5) . . ?
N1_1 Cu1_1 Cu2_1 67.17(4) . . ?
N8_1 Cu1_1 Cu2_1 113.69(4) . . ?
N1_1 Cu1_1 Cu4_1 104.87(4) . . ?
N8_1 Cu1_1 Cu4_1 66.07(4) . . ?
Cu2_1 Cu1_1 Cu4_1 86.273(15) . . ?
N3_1 Cu2_1 N2_1 170.86(5) . . ?
N3_1 Cu2_1 Cu1_1 104.08(4) . . ?
N2_1 Cu2_1 Cu1_1 66.87(4) . . ?
N3_1 Cu2_1 Cu3_1 65.78(4) . . ?
N2_1 Cu2_1 Cu3_1 114.29(4) . . ?
Cu1_1 Cu2_1 Cu3_1 90.779(15) . . ?
N5_1 Cu3_1 N4_1 173.32(6) . . ?
N5_1 Cu3_1 Cu2_1 105.95(4) . . ?
N4_1 Cu3_1 Cu2_1 67.39(4) . . ?
N5_1 Cu3_1 Cu4_1 67.71(4) . . ?
N4_1 Cu3_1 Cu4_1 111.33(4) . . ?
Cu2_1 Cu3_1 Cu4_1 87.119(16) . . ?
N7_1 Cu4_1 N6_1 172.72(5) . . ?
N7_1 Cu4_1 Cu3_1 107.91(4) . . ?
N6_1 Cu4_1 Cu3_1 66.31(4) . . ?
N7_1 Cu4_1 Cu1_1 64.56(4) . . ?
N6_1 Cu4_1 Cu1_1 118.49(4) . . ?
Cu3_1 Cu4_1 Cu1_1 88.908(15) . . ?
C1_1 N1_1 N2_1 109.15(11) . . ?
C1_1 N1_1 Cu1_1 134.93(10) . . ?
N2_1 N1_1 Cu1_1 110.91(9) . . ?
C3_1 N2_1 N1_1 109.19(11) . . ?
C3_1 N2_1 Cu2_1 140.00(10) . . ?
N1_1 N2_1 Cu2_1 110.80(8) . . ?
C13_1 N3_1 N4_1 109.09(12) . . ?
C13_1 N3_1 Cu2_1 136.84(11) . . ?
N4_1 N3_1 Cu2_1 112.50(9) . . ?
C15_1 N4_1 N3_1 109.74(12) . . ?
C15_1 N4_1 Cu3_1 138.81(11) . . ?
N3_1 N4_1 Cu3_1 110.52(9) . . ?
C25_1 N5_1 N6_1 109.54(11) . . ?
C25_1 N5_1 Cu3_1 138.76(10) . . ?
N6_1 N5_1 Cu3_1 111.70(9) . . ?
C27_1 N6_1 N5_1 109.22(11) . . ?
C27_1 N6_1 Cu4_1 135.94(10) . . ?
N5_1 N6_1 Cu4_1 113.06(9) . . ?
C37_1 N7_1 N8_1 109.19(11) . . ?
C37_1 N7_1 Cu4_1 135.39(10) . . ?
N8_1 N7_1 Cu4_1 113.52(8) . . ?
C39_1 N8_1 N7_1 109.41(11) . . ?
C39_1 N8_1 Cu1_1 138.29(10) . . ?
N7_1 N8_1 Cu1_1 110.88(8) . . ?
N1_1 C1_1 C2_1 107.74(12) . . ?
N1_1 C1_1 C4_1 119.54(12) . . ?
C2_1 C1_1 C4_1 132.68(13) . . ?
C1_1 C2_1 C3_1 106.60(12) . . ?
C1_1 C2_1 C8_1 126.50(14) . . ?
C3_1 C2_1 C8_1 126.87(14) . . ?
N2_1 C3_1 C2_1 107.27(12) . . ?
N2_1 C3_1 C9_1 119.79(13) . . ?
C2_1 C3_1 C9_1 132.93(13) . . ?
C6_1 C4_1 C1_1 110.44(13) . . ?
C6_1 C4_1 C7_1 111.12(14) . . ?
C1_1 C4_1 C7_1 111.59(14) . . ?
C6_1 C4_1 C5_1 107.68(16) . . ?
C1_1 C4_1 C5_1 110.01(13) . . ?
C7_1 C4_1 C5_1 105.82(15) . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C4_1 C6_1 H6A_1 109.5 . . ?
C4_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C4_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C4_1 C7_1 H7A_1 109.5 . . ?
C4_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C4_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
F3_1 C8_1 F1_1 106.12(16) . . ?
F3_1 C8_1 F2_1 105.93(16) . . ?
F1_1 C8_1 F2_1 104.39(16) . . ?
F3_1 C8_1 C2_1 114.28(16) . . ?
F1_1 C8_1 C2_1 112.62(15) . . ?
F2_1 C8_1 C2_1 112.71(15) . . ?
C3_1 C9_1 C12_1 110.15(13) . . ?
C3_1 C9_1 C10_1 108.93(14) . . ?
C12_1 C9_1 C10_1 108.65(17) . . ?
C3_1 C9_1 C11_1 111.93(14) . . ?
C12_1 C9_1 C11_1 106.71(16) . . ?
C10_1 C9_1 C11_1 110.41(14) . . ?
C9_1 C10_1 H10A_1 109.5 . . ?
C9_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C9_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C9_1 C11_1 H11A_1 109.5 . . ?
C9_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C9_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C9_1 C12_1 H12A_1 109.5 . . ?
C9_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C9_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
N3_1 C13_1 C14_1 107.20(13) . . ?
N3_1 C13_1 C16_1 119.81(14) . . ?
C14_1 C13_1 C16_1 132.93(14) . . ?
C15_1 C14_1 C13_1 106.71(12) . . ?
C15_1 C14_1 C20_1 126.07(15) . . ?
C13_1 C14_1 C20_1 127.18(15) . . ?
N4_1 C15_1 C14_1 107.24(13) . . ?
N4_1 C15_1 C21_1 119.63(13) . . ?
C14_1 C15_1 C21_1 133.02(13) . . ?
C13_1 C16_1 C17_1 111.22(15) . . ?
C13_1 C16_1 C19_1 109.68(16) . . ?
C17_1 C16_1 C19_1 106.98(18) . . ?
C13_1 C16_1 C18_1 111.76(16) . . ?
C17_1 C16_1 C18_1 106.3(2) . . ?
C19_1 C16_1 C18_1 110.77(18) . . ?
C16_1 C17_1 H17A_1 109.5 . . ?
C16_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C16_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C16_1 C18_1 H18A_1 109.5 . . ?
C16_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C16_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C16_1 C19_1 H19A_1 109.5 . . ?
C16_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C16_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
F6_1 C20_1 F5_1 106.06(17) . . ?
F6_1 C20_1 F4_1 104.46(18) . . ?
F5_1 C20_1 F4_1 106.59(17) . . ?
F6_1 C20_1 C14_1 113.41(17) . . ?
F5_1 C20_1 C14_1 112.75(18) . . ?
F4_1 C20_1 C14_1 112.89(15) . . ?
C15_1 C21_1 C23_1 110.85(14) . . ?
C15_1 C21_1 C24_1 113.07(15) . . ?
C23_1 C21_1 C24_1 106.36(17) . . ?
C15_1 C21_1 C22_1 108.37(15) . . ?
C23_1 C21_1 C22_1 107.24(16) . . ?
C24_1 C21_1 C22_1 110.80(16) . . ?
C21_1 C22_1 H22A_1 109.5 . . ?
C21_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C21_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C21_1 C23_1 H23A_1 109.5 . . ?
C21_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C21_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C21_1 C24_1 H24A_1 109.5 . . ?
C21_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C21_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
N5_1 C25_1 C26_1 107.04(12) . . ?
N5_1 C25_1 C28_1 120.51(13) . . ?
C26_1 C25_1 C28_1 132.35(13) . . ?
C25_1 C26_1 C27_1 107.10(12) . . ?
C25_1 C26_1 C32_1 127.69(14) . . ?
C27_1 C26_1 C32_1 125.10(14) . . ?
N6_1 C27_1 C26_1 107.05(12) . . ?
N6_1 C27_1 C33_1 119.85(12) . . ?
C26_1 C27_1 C33_1 133.05(13) . . ?
C29_1 C28_1 C30_1 109.92(15) . . ?
C29_1 C28_1 C31_1 107.06(16) . . ?
C30_1 C28_1 C31_1 106.81(16) . . ?
C29_1 C28_1 C25_1 111.20(14) . . ?
C30_1 C28_1 C25_1 110.59(13) . . ?
C31_1 C28_1 C25_1 111.10(13) . . ?
C28_1 C29_1 H29A_1 109.5 . . ?
C28_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C28_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C28_1 C30_1 H30A_1 109.5 . . ?
C28_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C28_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C28_1 C31_1 H31A_1 109.5 . . ?
C28_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
C28_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
F7_1 C32_1 F9_1 106.18(17) . . ?
F7_1 C32_1 F8_1 106.29(18) . . ?
F9_1 C32_1 F8_1 104.32(19) . . ?
F7_1 C32_1 C26_1 114.31(19) . . ?
F9_1 C32_1 C26_1 112.89(16) . . ?
F8_1 C32_1 C26_1 112.09(16) . . ?
C27_1 C33_1 C34_1 111.23(14) . . ?
C27_1 C33_1 C36_1 110.33(16) . . ?
C34_1 C33_1 C36_1 111.35(18) . . ?
C27_1 C33_1 C35_1 110.03(13) . . ?
C34_1 C33_1 C35_1 106.12(17) . . ?
C36_1 C33_1 C35_1 107.63(16) . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C33_1 C35_1 H35A_1 109.5 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C33_1 C36_1 H36A_1 109.5 . . ?
C33_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C33_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
N7_1 C37_1 C38_1 107.50(11) . . ?
N7_1 C37_1 C40_1 120.36(12) . . ?
C38_1 C37_1 C40_1 132.12(12) . . ?
C37_1 C38_1 C39_1 106.41(11) . . ?
C37_1 C38_1 C44_1 127.47(13) . . ?
C39_1 C38_1 C44_1 126.07(13) . . ?
N8_1 C39_1 C38_1 107.48(11) . . ?
N8_1 C39_1 C45_1 120.14(12) . . ?
C38_1 C39_1 C45_1 132.36(12) . . ?
C37_1 C40_1 C42_1 110.57(13) . . ?
C37_1 C40_1 C41_1 110.71(12) . . ?
C42_1 C40_1 C41_1 107.22(15) . . ?
C37_1 C40_1 C43_1 110.51(13) . . ?
C42_1 C40_1 C43_1 111.51(14) . . ?
C41_1 C40_1 C43_1 106.20(14) . . ?
C40_1 C41_1 H41A_1 109.5 . . ?
C40_1 C41_1 H41B_1 109.5 . . ?
H41A_1 C41_1 H41B_1 109.5 . . ?
C40_1 C41_1 H41C_1 109.5 . . ?
H41A_1 C41_1 H41C_1 109.5 . . ?
H41B_1 C41_1 H41C_1 109.5 . . ?
C40_1 C42_1 H42A_1 109.5 . . ?
C40_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C40_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C40_1 C43_1 H43A_1 109.5 . . ?
C40_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C40_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
F10_1 C44_1 F12_1 104.73(14) . . ?
F10_1 C44_1 F11_1 106.53(15) . . ?
F12_1 C44_1 F11_1 105.12(14) . . ?
F10_1 C44_1 C38_1 113.10(13) . . ?
F12_1 C44_1 C38_1 113.50(14) . . ?
F11_1 C44_1 C38_1 113.10(14) . . ?
C39_1 C45_1 C46_1 110.73(12) . . ?
C39_1 C45_1 C48_1 112.20(13) . . ?
C46_1 C45_1 C48_1 106.30(15) . . ?
C39_1 C45_1 C47_1 109.18(13) . . ?
C46_1 C45_1 C47_1 107.29(14) . . ?
C48_1 C45_1 C47_1 111.00(14) . . ?
C45_1 C46_1 H46A_1 109.5 . . ?
C45_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C45_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
C45_1 C47_1 H47A_1 109.5 . . ?
C45_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47B_1 109.5 . . ?
C45_1 C47_1 H47C_1 109.5 . . ?
H47A_1 C47_1 H47C_1 109.5 . . ?
H47B_1 C47_1 H47C_1 109.5 . . ?
C45_1 C48_1 H48A_1 109.5 . . ?
C45_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
C45_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
N1_2 Cu1_2 N8_2 172.59(6) . . ?
N1_2 Cu1_2 Cu2_2 67.69(4) . . ?
N8_2 Cu1_2 Cu2_2 111.13(4) . . ?
N1_2 Cu1_2 Cu4_2 105.60(4) . . ?
N8_2 Cu1_2 Cu4_2 66.99(4) . . ?
Cu2_2 Cu1_2 Cu4_2 86.944(15) . . ?
N3_2 Cu2_2 N2_2 172.91(6) . . ?
N3_2 Cu2_2 Cu1_2 108.40(4) . . ?
N2_2 Cu2_2 Cu1_2 66.17(4) . . ?
N3_2 Cu2_2 Cu3_2 64.46(4) . . ?
N2_2 Cu2_2 Cu3_2 118.79(4) . . ?
Cu1_2 Cu2_2 Cu3_2 88.999(15) . . ?
N5_2 Cu3_2 N4_2 170.20(5) . . ?
N5_2 Cu3_2 Cu4_2 66.78(4) . . ?
N4_2 Cu3_2 Cu4_2 114.58(4) . . ?
N5_2 Cu3_2 Cu2_2 104.95(4) . . ?
N4_2 Cu3_2 Cu2_2 65.96(4) . . ?
Cu4_2 Cu3_2 Cu2_2 85.789(15) . . ?
N6_2 Cu4_2 N7_2 170.67(5) . . ?
N6_2 Cu4_2 Cu3_2 66.57(4) . . ?
N7_2 Cu4_2 Cu3_2 104.27(4) . . ?
N6_2 Cu4_2 Cu1_2 114.85(4) . . ?
N7_2 Cu4_2 Cu1_2 65.61(4) . . ?
Cu3_2 Cu4_2 Cu1_2 90.742(16) . . ?
C1_2 N1_2 N2_2 109.53(12) . . ?
C1_2 N1_2 Cu1_2 138.79(10) . . ?
N2_2 N1_2 Cu1_2 111.68(9) . . ?
C3_2 N2_2 N1_2 109.20(11) . . ?
C3_2 N2_2 Cu2_2 135.94(10) . . ?
N1_2 N2_2 Cu2_2 113.15(9) . . ?
C13_2 N3_2 N4_2 109.19(11) . . ?
C13_2 N3_2 Cu2_2 135.57(10) . . ?
N4_2 N3_2 Cu2_2 113.69(8) . . ?
C15_2 N4_2 N3_2 109.27(11) . . ?
C15_2 N4_2 Cu3_2 138.03(10) . . ?
N3_2 N4_2 Cu3_2 110.93(8) . . ?
C25_2 N5_2 N6_2 109.44(11) . . ?
C25_2 N5_2 Cu3_2 134.14(10) . . ?
N6_2 N5_2 Cu3_2 110.90(9) . . ?
C27_2 N6_2 N5_2 108.87(12) . . ?
C27_2 N6_2 Cu4_2 139.99(11) . . ?
N5_2 N6_2 Cu4_2 111.13(9) . . ?
C37_2 N7_2 N8_2 109.19(13) . . ?
C37_2 N7_2 Cu4_2 135.94(11) . . ?
N8_2 N7_2 Cu4_2 112.23(9) . . ?
C39_2 N8_2 N7_2 109.70(12) . . ?
C39_2 N8_2 Cu1_2 139.11(11) . . ?
N7_2 N8_2 Cu1_2 110.47(10) . . ?
N1_2 C1_2 C2_2 107.10(12) . . ?
N1_2 C1_2 C4_2 120.45(13) . . ?
C2_2 C1_2 C4_2 132.39(13) . . ?
C1_2 C2_2 C3_2 106.84(12) . . ?
C1_2 C2_2 C8_2 127.42(14) . . ?
C3_2 C2_2 C8_2 125.67(14) . . ?
N2_2 C3_2 C2_2 107.24(12) . . ?
N2_2 C3_2 C9_2 119.90(13) . . ?
C2_2 C3_2 C9_2 132.74(13) . . ?
C1_2 C4_2 C6_2 110.96(13) . . ?
C1_2 C4_2 C7_2 110.81(14) . . ?
C6_2 C4_2 C7_2 107.06(16) . . ?
C1_2 C4_2 C5_2 111.28(14) . . ?
C6_2 C4_2 C5_2 106.83(15) . . ?
C7_2 C4_2 C5_2 109.75(15) . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C4_2 C6_2 H6A_2 109.5 . . ?
C4_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C4_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
F1_2 C8_2 F3_2 105.71(17) . . ?
F1_2 C8_2 F2_2 106.43(16) . . ?
F3_2 C8_2 F2_2 104.49(17) . . ?
F1_2 C8_2 C2_2 114.60(17) . . ?
F3_2 C8_2 C2_2 112.39(15) . . ?
F2_2 C8_2 C2_2 112.44(16) . . ?
C3_2 C9_2 C12_2 111.18(16) . . ?
C3_2 C9_2 C11_2 109.99(13) . . ?
C12_2 C9_2 C11_2 107.30(16) . . ?
C3_2 C9_2 C10_2 111.38(14) . . ?
C12_2 C9_2 C10_2 110.94(17) . . ?
C11_2 C9_2 C10_2 105.83(17) . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C9_2 C11_2 H11A_2 109.5 . . ?
C9_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C9_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C9_2 C12_2 H12A_2 109.5 . . ?
C9_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C9_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
N3_2 C13_2 C14_2 107.42(12) . . ?
N3_2 C13_2 C16_2 120.52(12) . . ?
C14_2 C13_2 C16_2 132.04(13) . . ?
C15_2 C14_2 C13_2 106.40(12) . . ?
C15_2 C14_2 C20_2 126.39(14) . . ?
C13_2 C14_2 C20_2 127.16(14) . . ?
N4_2 C15_2 C14_2 107.70(12) . . ?
N4_2 C15_2 C21_2 120.32(12) . . ?
C14_2 C15_2 C21_2 131.94(12) . . ?
C13_2 C16_2 C18_2 110.84(12) . . ?
C13_2 C16_2 C17_2 110.63(13) . . ?
C18_2 C16_2 C17_2 107.54(15) . . ?
C13_2 C16_2 C19_2 110.66(14) . . ?
C18_2 C16_2 C19_2 105.94(15) . . ?
C17_2 C16_2 C19_2 111.09(15) . . ?
C16_2 C17_2 H17A_2 109.5 . . ?
C16_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C16_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C16_2 C18_2 H18A_2 109.5 . . ?
C16_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C16_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C16_2 C19_2 H19A_2 109.5 . . ?
C16_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C16_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
F6_2 C20_2 F5_2 107.05(17) . . ?
F6_2 C20_2 F4_2 104.62(16) . . ?
F5_2 C20_2 F4_2 104.95(16) . . ?
F6_2 C20_2 C14_2 113.17(15) . . ?
F5_2 C20_2 C14_2 113.19(16) . . ?
F4_2 C20_2 C14_2 113.12(15) . . ?
C15_2 C21_2 C24_2 110.59(12) . . ?
C15_2 C21_2 C23_2 110.07(13) . . ?
C24_2 C21_2 C23_2 107.63(15) . . ?
C15_2 C21_2 C22_2 111.48(14) . . ?
C24_2 C21_2 C22_2 106.42(15) . . ?
C23_2 C21_2 C22_2 110.53(15) . . ?
C21_2 C22_2 H22A_2 109.5 . . ?
C21_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
C21_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
C21_2 C23_2 H23A_2 109.5 . . ?
C21_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C21_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C21_2 C24_2 H24A_2 109.5 . . ?
C21_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C21_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
N5_2 C25_2 C26_2 107.48(13) . . ?
N5_2 C25_2 C28_2 119.84(13) . . ?
C26_2 C25_2 C28_2 132.66(13) . . ?
C27_2 C26_2 C25_2 106.42(13) . . ?
C27_2 C26_2 C32_2 127.40(15) . . ?
C25_2 C26_2 C32_2 126.13(16) . . ?
N6_2 C27_2 C26_2 107.73(13) . . ?
N6_2 C27_2 C33_2 119.38(14) . . ?
C26_2 C27_2 C33_2 132.84(14) . . ?
C25_2 C28_2 C30_2 110.40(13) . . ?
C25_2 C28_2 C29_2 110.17(14) . . ?
C30_2 C28_2 C29_2 107.26(16) . . ?
C25_2 C28_2 C31_2 112.06(14) . . ?
C30_2 C28_2 C31_2 105.98(16) . . ?
C29_2 C28_2 C31_2 110.79(15) . . ?
C28_2 C29_2 H29A_2 109.5 . . ?
C28_2 C29_2 H29B_2 109.5 . . ?
H29A_2 C29_2 H29B_2 109.5 . . ?
C28_2 C29_2 H29C_2 109.5 . . ?
H29A_2 C29_2 H29C_2 109.5 . . ?
H29B_2 C29_2 H29C_2 109.5 . . ?
C28_2 C30_2 H30A_2 109.5 . . ?
C28_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
C28_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
C28_2 C31_2 H31A_2 109.5 . . ?
C28_2 C31_2 H31B_2 109.5 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
C28_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
F9_2 C32_2 F8_2 106.1(2) . . ?
F9_2 C32_2 F7_2 106.1(2) . . ?
F8_2 C32_2 F7_2 104.3(2) . . ?
F9_2 C32_2 C26_2 114.1(2) . . ?
F8_2 C32_2 C26_2 112.65(19) . . ?
F7_2 C32_2 C26_2 112.76(17) . . ?
C27_2 C33_2 C36_2 110.14(15) . . ?
C27_2 C33_2 C35_2 112.42(15) . . ?
C36_2 C33_2 C35_2 106.12(17) . . ?
C27_2 C33_2 C34_2 108.66(16) . . ?
C36_2 C33_2 C34_2 108.8(2) . . ?
C35_2 C33_2 C34_2 110.63(16) . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C33_2 C35_2 H35A_2 109.5 . . ?
C33_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
C33_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
C33_2 C36_2 H36A_2 109.5 . . ?
C33_2 C36_2 H36B_2 109.5 . . ?
H36A_2 C36_2 H36B_2 109.5 . . ?
C33_2 C36_2 H36C_2 109.5 . . ?
H36A_2 C36_2 H36C_2 109.5 . . ?
H36B_2 C36_2 H36C_2 109.5 . . ?
N7_2 C37_2 C38_2 107.43(14) . . ?
N7_2 C37_2 C40_2 119.55(15) . . ?
C38_2 C37_2 C40_2 132.95(14) . . ?
C39_2 C38_2 C37_2 106.45(13) . . ?
C39_2 C38_2 C44_2 126.60(16) . . ?
C37_2 C38_2 C44_2 126.94(16) . . ?
N8_2 C39_2 C38_2 107.20(14) . . ?
N8_2 C39_2 C45_2 119.82(14) . . ?
C38_2 C39_2 C45_2 132.92(14) . . ?
C37_2 C40_2 C42_2 111.58(16) . . ?
C37_2 C40_2 C43_2 110.06(16) . . ?
C42_2 C40_2 C43_2 107.23(19) . . ?
C37_2 C40_2 C41_2 111.24(17) . . ?
C42_2 C40_2 C41_2 106.1(2) . . ?
C43_2 C40_2 C41_2 110.49(19) . . ?
C40_2 C41_2 H41A_2 109.5 . . ?
C40_2 C41_2 H41B_2 109.5 . . ?
H41A_2 C41_2 H41B_2 109.5 . . ?
C40_2 C41_2 H41C_2 109.5 . . ?
H41A_2 C41_2 H41C_2 109.5 . . ?
H41B_2 C41_2 H41C_2 109.5 . . ?
C40_2 C42_2 H42A_2 109.5 . . ?
C40_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C40_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C40_2 C43_2 H43A_2 109.5 . . ?
C40_2 C43_2 H43B_2 109.5 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
C40_2 C43_2 H43C_2 109.5 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
F10_2 C44_2 F12_2 105.36(18) . . ?
F10_2 C44_2 F11_2 105.50(18) . . ?
F12_2 C44_2 F11_2 105.46(18) . . ?
F10_2 C44_2 C38_2 114.04(17) . . ?
F12_2 C44_2 C38_2 113.37(17) . . ?
F11_2 C44_2 C38_2 112.34(17) . . ?
C39_2 C45_2 C46_2 110.76(14) . . ?
C39_2 C45_2 C47_2 108.90(15) . . ?
C46_2 C45_2 C47_2 107.13(17) . . ?
C39_2 C45_2 C48_2 112.29(15) . . ?
C46_2 C45_2 C48_2 106.58(17) . . ?
C47_2 C45_2 C48_2 111.05(17) . . ?
C45_2 C46_2 H46A_2 109.5 . . ?
C45_2 C46_2 H46B_2 109.5 . . ?
H46A_2 C46_2 H46B_2 109.5 . . ?
C45_2 C46_2 H46C_2 109.5 . . ?
H46A_2 C46_2 H46C_2 109.5 . . ?
H46B_2 C46_2 H46C_2 109.5 . . ?
C45_2 C47_2 H47A_2 109.5 . . ?
C45_2 C47_2 H47B_2 109.5 . . ?
H47A_2 C47_2 H47B_2 109.5 . . ?
C45_2 C47_2 H47C_2 109.5 . . ?
H47A_2 C47_2 H47C_2 109.5 . . ?
H47B_2 C47_2 H47C_2 109.5 . . ?
C45_2 C48_2 H48A_2 109.5 . . ?
C45_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
C45_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
N1_3 Cu1_3 N8_3 172.18(6) . . ?
N1_3 Cu1_3 Cu2_3 65.96(4) . . ?
N8_3 Cu1_3 Cu2_3 117.84(4) . . ?
N1_3 Cu1_3 Cu4_3 107.29(4) . . ?
N8_3 Cu1_3 Cu4_3 66.22(4) . . ?
Cu2_3 Cu1_3 Cu4_3 94.805(14) . . ?
N2_3 Cu2_3 N3_3 168.75(6) . . ?
N2_3 Cu2_3 Cu1_3 66.59(4) . . ?
N3_3 Cu2_3 Cu1_3 102.24(4) . . ?
N2_3 Cu2_3 Cu3_3 111.14(4) . . ?
N3_3 Cu2_3 Cu3_3 66.66(4) . . ?
Cu1_3 Cu2_3 Cu3_3 81.274(15) . . ?
N5_3 Cu3_3 N4_3 173.84(6) . . ?
N5_3 Cu3_3 Cu2_3 109.11(5) . . ?
N4_3 Cu3_3 Cu2_3 66.00(4) . . ?
N5_3 Cu3_3 Cu4_3 65.62(4) . . ?
N4_3 Cu3_3 Cu4_3 117.68(4) . . ?
Cu2_3 Cu3_3 Cu4_3 95.038(16) . . ?
N6_3 Cu4_3 N7_3 169.68(5) . . ?
N6_3 Cu4_3 Cu3_3 67.44(4) . . ?
N7_3 Cu4_3 Cu3_3 102.62(4) . . ?
N6_3 Cu4_3 Cu1_3 113.63(5) . . ?
N7_3 Cu4_3 Cu1_3 65.78(4) . . ?
Cu3_3 Cu4_3 Cu1_3 80.958(15) . . ?
C1_3 N1_3 N2_3 109.30(12) . . ?
C1_3 N1_3 Cu1_3 133.84(11) . . ?
N2_3 N1_3 Cu1_3 112.86(9) . . ?
C3_3 N2_3 N1_3 109.42(13) . . ?
C3_3 N2_3 Cu2_3 139.51(11) . . ?
N1_3 N2_3 Cu2_3 111.05(9) . . ?
C13_3 N3_3 N4_3 108.99(12) . . ?
C13_3 N3_3 Cu2_3 137.49(11) . . ?
N4_3 N3_3 Cu2_3 111.20(9) . . ?
C15_3 N4_3 N3_3 109.68(12) . . ?
C15_3 N4_3 Cu3_3 137.37(11) . . ?
N3_3 N4_3 Cu3_3 112.41(9) . . ?
C25_3 N5_3 N6_3 109.47(12) . . ?
C25_3 N5_3 Cu3_3 134.37(11) . . ?
N6_3 N5_3 Cu3_3 114.19(9) . . ?
C27_3 N6_3 N5_3 109.09(12) . . ?
C27_3 N6_3 Cu4_3 140.83(11) . . ?
N5_3 N6_3 Cu4_3 109.78(9) . . ?
C37_3 N7_3 N8_3 109.15(11) . . ?
C37_3 N7_3 Cu4_3 137.84(10) . . ?
N8_3 N7_3 Cu4_3 111.85(9) . . ?
C39_3 N8_3 N7_3 109.38(11) . . ?
C39_3 N8_3 Cu1_3 136.85(10) . . ?
N7_3 N8_3 Cu1_3 112.03(9) . . ?
N1_3 C1_3 C2_3 107.00(14) . . ?
N1_3 C1_3 C4_3 119.37(15) . . ?
C2_3 C1_3 C4_3 133.61(15) . . ?
C1_3 C2_3 C3_3 107.02(14) . . ?
C1_3 C2_3 C8_3 126.59(18) . . ?
C3_3 C2_3 C8_3 126.29(17) . . ?
N2_3 C3_3 C2_3 107.23(14) . . ?
N2_3 C3_3 C9_3 118.71(14) . . ?
C2_3 C3_3 C9_3 134.01(14) . . ?
C6_3 C4_3 C5_3 106.7(2) . . ?
C6_3 C4_3 C1_3 110.67(16) . . ?
C5_3 C4_3 C1_3 111.06(19) . . ?
C6_3 C4_3 C7_3 106.9(2) . . ?
C5_3 C4_3 C7_3 111.0(2) . . ?
C1_3 C4_3 C7_3 110.41(18) . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C4_3 C6_3 H6A_3 109.5 . . ?
C4_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C4_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
F3_3 C8_3 F2_3 105.5(2) . . ?
F3_3 C8_3 F1_3 106.7(2) . . ?
F2_3 C8_3 F1_3 103.8(2) . . ?
F3_3 C8_3 C2_3 114.0(3) . . ?
F2_3 C8_3 C2_3 113.1(2) . . ?
F1_3 C8_3 C2_3 112.9(2) . . ?
C12_3 C9_3 C11_3 106.11(17) . . ?
C12_3 C9_3 C3_3 110.91(14) . . ?
C11_3 C9_3 C3_3 111.90(16) . . ?
C12_3 C9_3 C10_3 108.10(18) . . ?
C11_3 C9_3 C10_3 111.57(16) . . ?
C3_3 C9_3 C10_3 108.20(15) . . ?
C9_3 C10_3 H10A_3 109.5 . . ?
C9_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C9_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C9_3 C11_3 H11A_3 109.5 . . ?
C9_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C9_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C9_3 C12_3 H12A_3 109.5 . . ?
C9_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C9_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
N3_3 C13_3 C14_3 107.61(13) . . ?
N3_3 C13_3 C16_3 119.88(14) . . ?
C14_3 C13_3 C16_3 132.40(14) . . ?
C15_3 C14_3 C13_3 106.32(13) . . ?
C15_3 C14_3 C20_3 128.09(15) . . ?
C13_3 C14_3 C20_3 125.48(14) . . ?
N4_3 C15_3 C14_3 107.39(13) . . ?
N4_3 C15_3 C21_3 120.25(13) . . ?
C14_3 C15_3 C21_3 132.36(13) . . ?
C13_3 C16_3 C19_3 111.06(14) . . ?
C13_3 C16_3 C18_3 108.15(15) . . ?
C19_3 C16_3 C18_3 108.26(19) . . ?
C13_3 C16_3 C17_3 112.11(17) . . ?
C19_3 C16_3 C17_3 106.30(17) . . ?
C18_3 C16_3 C17_3 110.90(17) . . ?
C16_3 C17_3 H17A_3 109.5 . . ?
C16_3 C17_3 H17B_3 109.5 . . ?
H17A_3 C17_3 H17B_3 109.5 . . ?
C16_3 C17_3 H17C_3 109.5 . . ?
H17A_3 C17_3 H17C_3 109.5 . . ?
H17B_3 C17_3 H17C_3 109.5 . . ?
C16_3 C18_3 H18A_3 109.5 . . ?
C16_3 C18_3 H18B_3 109.5 . . ?
H18A_3 C18_3 H18B_3 109.5 . . ?
C16_3 C18_3 H18C_3 109.5 . . ?
H18A_3 C18_3 H18C_3 109.5 . . ?
H18B_3 C18_3 H18C_3 109.5 . . ?
C16_3 C19_3 H19A_3 109.5 . . ?
C16_3 C19_3 H19B_3 109.5 . . ?
H19A_3 C19_3 H19B_3 109.5 . . ?
C16_3 C19_3 H19C_3 109.5 . . ?
H19A_3 C19_3 H19C_3 109.5 . . ?
H19B_3 C19_3 H19C_3 109.5 . . ?
F5_3 C20_3 F4_3 106.82(15) . . ?
F5_3 C20_3 F6_3 105.80(17) . . ?
F4_3 C20_3 F6_3 104.44(14) . . ?
F5_3 C20_3 C14_3 112.93(14) . . ?
F4_3 C20_3 C14_3 112.69(16) . . ?
F6_3 C20_3 C14_3 113.48(15) . . ?
C15_3 C21_3 C23_3 110.12(14) . . ?
C15_3 C21_3 C24_3 111.42(13) . . ?
C23_3 C21_3 C24_3 105.38(15) . . ?
C15_3 C21_3 C22_3 110.93(14) . . ?
C23_3 C21_3 C22_3 112.50(15) . . ?
C24_3 C21_3 C22_3 106.31(15) . . ?
C21_3 C22_3 H22A_3 109.5 . . ?
C21_3 C22_3 H22B_3 109.5 . . ?
H22A_3 C22_3 H22B_3 109.5 . . ?
C21_3 C22_3 H22C_3 109.5 . . ?
H22A_3 C22_3 H22C_3 109.5 . . ?
H22B_3 C22_3 H22C_3 109.5 . . ?
C21_3 C23_3 H23A_3 109.5 . . ?
C21_3 C23_3 H23B_3 109.5 . . ?
H23A_3 C23_3 H23B_3 109.5 . . ?
C21_3 C23_3 H23C_3 109.5 . . ?
H23A_3 C23_3 H23C_3 109.5 . . ?
H23B_3 C23_3 H23C_3 109.5 . . ?
C21_3 C24_3 H24A_3 109.5 . . ?
C21_3 C24_3 H24B_3 109.5 . . ?
H24A_3 C24_3 H24B_3 109.5 . . ?
C21_3 C24_3 H24C_3 109.5 . . ?
H24A_3 C24_3 H24C_3 109.5 . . ?
H24B_3 C24_3 H24C_3 109.5 . . ?
N5_3 C25_3 C26_3 107.07(13) . . ?
N5_3 C25_3 C28_3 119.71(14) . . ?
C26_3 C25_3 C28_3 133.12(14) . . ?
C25_3 C26_3 C27_3 106.92(13) . . ?
C25_3 C26_3 C32_3 125.81(14) . . ?
C27_3 C26_3 C32_3 127.21(15) . . ?
N6_3 C27_3 C26_3 107.39(13) . . ?
N6_3 C27_3 C33_3 120.02(14) . . ?
C26_3 C27_3 C33_3 132.59(14) . . ?
C25_3 C28_3 C30_3 111.27(15) . . ?
C25_3 C28_3 C29_3 110.65(14) . . ?
C30_3 C28_3 C29_3 110.75(16) . . ?
C25_3 C28_3 C31_3 110.56(13) . . ?
C30_3 C28_3 C31_3 107.33(16) . . ?
C29_3 C28_3 C31_3 106.11(15) . . ?
C28_3 C29_3 H29A_3 109.5 . . ?
C28_3 C29_3 H29B_3 109.5 . . ?
H29A_3 C29_3 H29B_3 109.5 . . ?
C28_3 C29_3 H29C_3 109.5 . . ?
H29A_3 C29_3 H29C_3 109.5 . . ?
H29B_3 C29_3 H29C_3 109.5 . . ?
C28_3 C30_3 H30A_3 109.5 . . ?
C28_3 C30_3 H30B_3 109.5 . . ?
H30A_3 C30_3 H30B_3 109.5 . . ?
C28_3 C30_3 H30C_3 109.5 . . ?
H30A_3 C30_3 H30C_3 109.5 . . ?
H30B_3 C30_3 H30C_3 109.5 . . ?
C28_3 C31_3 H31A_3 109.5 . . ?
C28_3 C31_3 H31B_3 109.5 . . ?
H31A_3 C31_3 H31B_3 109.5 . . ?
C28_3 C31_3 H31C_3 109.5 . . ?
H31A_3 C31_3 H31C_3 109.5 . . ?
H31B_3 C31_3 H31C_3 109.5 . . ?
F8_3 C32_3 F7_3 104.80(15) . . ?
F8_3 C32_3 F9_3 106.03(16) . . ?
F7_3 C32_3 F9_3 105.11(15) . . ?
F8_3 C32_3 C26_3 113.66(15) . . ?
F7_3 C32_3 C26_3 113.01(15) . . ?
F9_3 C32_3 C26_3 113.41(16) . . ?
C36_3 C33_3 C27_3 110.76(14) . . ?
C36_3 C33_3 C34_3 109.0(2) . . ?
C27_3 C33_3 C34_3 109.16(18) . . ?
C36_3 C33_3 C35_3 106.1(2) . . ?
C27_3 C33_3 C35_3 110.74(17) . . ?
C34_3 C33_3 C35_3 111.07(19) . . ?
C33_3 C34_3 H34A_3 109.5 . . ?
C33_3 C34_3 H34B_3 109.5 . . ?
H34A_3 C34_3 H34B_3 109.5 . . ?
C33_3 C34_3 H34C_3 109.5 . . ?
H34A_3 C34_3 H34C_3 109.5 . . ?
H34B_3 C34_3 H34C_3 109.5 . . ?
C33_3 C35_3 H35A_3 109.5 . . ?
C33_3 C35_3 H35B_3 109.5 . . ?
H35A_3 C35_3 H35B_3 109.5 . . ?
C33_3 C35_3 H35C_3 109.5 . . ?
H35A_3 C35_3 H35C_3 109.5 . . ?
H35B_3 C35_3 H35C_3 109.5 . . ?
C33_3 C36_3 H36A_3 109.5 . . ?
C33_3 C36_3 H36B_3 109.5 . . ?
H36A_3 C36_3 H36B_3 109.5 . . ?
C33_3 C36_3 H36C_3 109.5 . . ?
H36A_3 C36_3 H36C_3 109.5 . . ?
H36B_3 C36_3 H36C_3 109.5 . . ?
N7_3 C37_3 C38_3 107.66(12) . . ?
N7_3 C37_3 C40_3 120.41(12) . . ?
C38_3 C37_3 C40_3 131.93(13) . . ?
C37_3 C38_3 C39_3 106.38(12) . . ?
C37_3 C38_3 C44_3 127.59(13) . . ?
C39_3 C38_3 C44_3 126.03(13) . . ?
N8_3 C39_3 C38_3 107.39(12) . . ?
N8_3 C39_3 C45_3 119.55(12) . . ?
C38_3 C39_3 C45_3 133.06(12) . . ?
C37_3 C40_3 C41_3 111.18(13) . . ?
C37_3 C40_3 C43_3 110.61(13) . . ?
C41_3 C40_3 C43_3 110.62(15) . . ?
C37_3 C40_3 C42_3 110.45(13) . . ?
C41_3 C40_3 C42_3 106.57(16) . . ?
C43_3 C40_3 C42_3 107.27(18) . . ?
C40_3 C41_3 H41A_3 109.5 . . ?
C40_3 C41_3 H41B_3 109.5 . . ?
H41A_3 C41_3 H41B_3 109.5 . . ?
C40_3 C41_3 H41C_3 109.5 . . ?
H41A_3 C41_3 H41C_3 109.5 . . ?
H41B_3 C41_3 H41C_3 109.5 . . ?
C40_3 C42_3 H42A_3 109.5 . . ?
C40_3 C42_3 H42B_3 109.5 . . ?
H42A_3 C42_3 H42B_3 109.5 . . ?
C40_3 C42_3 H42C_3 109.5 . . ?
H42A_3 C42_3 H42C_3 109.5 . . ?
H42B_3 C42_3 H42C_3 109.5 . . ?
C40_3 C43_3 H43A_3 109.5 . . ?
C40_3 C43_3 H43B_3 109.5 . . ?
H43A_3 C43_3 H43B_3 109.5 . . ?
C40_3 C43_3 H43C_3 109.5 . . ?
H43A_3 C43_3 H43C_3 109.5 . . ?
H43B_3 C43_3 H43C_3 109.5 . . ?
F12_3 C44_3 F11_3 106.37(16) . . ?
F12_3 C44_3 F10_3 104.43(16) . . ?
F11_3 C44_3 F10_3 106.09(15) . . ?
F12_3 C44_3 C38_3 113.11(15) . . ?
F11_3 C44_3 C38_3 113.10(15) . . ?
F10_3 C44_3 C38_3 113.03(14) . . ?
C39_3 C45_3 C46_3 110.02(12) . . ?
C39_3 C45_3 C47_3 109.74(12) . . ?
C46_3 C45_3 C47_3 108.15(14) . . ?
C39_3 C45_3 C48_3 112.11(12) . . ?
C46_3 C45_3 C48_3 105.96(14) . . ?
C47_3 C45_3 C48_3 110.74(13) . . ?
C45_3 C46_3 H46A_3 109.5 . . ?
C45_3 C46_3 H46B_3 109.5 . . ?
H46A_3 C46_3 H46B_3 109.5 . . ?
C45_3 C46_3 H46C_3 109.5 . . ?
H46A_3 C46_3 H46C_3 109.5 . . ?
H46B_3 C46_3 H46C_3 109.5 . . ?
C45_3 C47_3 H47A_3 109.5 . . ?
C45_3 C47_3 H47B_3 109.5 . . ?
H47A_3 C47_3 H47B_3 109.5 . . ?
C45_3 C47_3 H47C_3 109.5 . . ?
H47A_3 C47_3 H47C_3 109.5 . . ?
H47B_3 C47_3 H47C_3 109.5 . . ?
C45_3 C48_3 H48A_3 109.5 . . ?
C45_3 C48_3 H48B_3 109.5 . . ?
H48A_3 C48_3 H48B_3 109.5 . . ?
C45_3 C48_3 H48C_3 109.5 . . ?
H48A_3 C48_3 H48C_3 109.5 . . ?
H48B_3 C48_3 H48C_3 109.5 . . ?
N1_4 Cu1_4 N8_4 173.93(6) . . ?
N1_4 Cu1_4 Cu2_4 65.72(4) . . ?
N8_4 Cu1_4 Cu2_4 118.17(4) . . ?
N1_4 Cu1_4 Cu4_4 109.43(5) . . ?
N8_4 Cu1_4 Cu4_4 66.13(4) . . ?
Cu2_4 Cu1_4 Cu4_4 96.720(15) . . ?
N2_4 Cu2_4 N3_4 169.50(6) . . ?
N2_4 Cu2_4 Cu1_4 67.21(4) . . ?
N3_4 Cu2_4 Cu1_4 102.51(4) . . ?
N2_4 Cu2_4 Cu3_4 112.71(4) . . ?
N3_4 Cu2_4 Cu3_4 65.70(4) . . ?
Cu1_4 Cu2_4 Cu3_4 79.381(14) . . ?
N4_4 Cu3_4 N5_4 172.83(6) . . ?
N4_4 Cu3_4 Cu4_4 118.54(4) . . ?
N5_4 Cu3_4 Cu4_4 66.00(4) . . ?
N4_4 Cu3_4 Cu2_4 65.98(4) . . ?
N5_4 Cu3_4 Cu2_4 108.74(4) . . ?
Cu4_4 Cu3_4 Cu2_4 96.483(16) . . ?
N7_4 Cu4_4 N6_4 168.57(5) . . ?
N7_4 Cu4_4 Cu3_4 101.64(4) . . ?
N6_4 Cu4_4 Cu3_4 66.99(4) . . ?
N7_4 Cu4_4 Cu1_4 66.32(4) . . ?
N6_4 Cu4_4 Cu1_4 111.06(4) . . ?
Cu3_4 Cu4_4 Cu1_4 79.821(16) . . ?
C1_4 N1_4 N2_4 109.41(13) . . ?
C1_4 N1_4 Cu1_4 134.37(11) . . ?
N2_4 N1_4 Cu1_4 114.32(9) . . ?
C3_4 N2_4 N1_4 109.25(12) . . ?
C3_4 N2_4 Cu2_4 140.29(11) . . ?
N1_4 N2_4 Cu2_4 110.23(9) . . ?
C13_4 N3_4 N4_4 109.11(11) . . ?
C13_4 N3_4 Cu2_4 137.77(10) . . ?
N4_4 N3_4 Cu2_4 111.69(8) . . ?
C15_4 N4_4 N3_4 109.47(11) . . ?
C15_4 N4_4 Cu3_4 136.63(10) . . ?
N3_4 N4_4 Cu3_4 112.27(9) . . ?
C25_4 N5_4 N6_4 109.61(12) . . ?
C25_4 N5_4 Cu3_4 134.09(11) . . ?
N6_4 N5_4 Cu3_4 113.15(9) . . ?
C27_4 N6_4 N5_4 108.73(12) . . ?
C27_4 N6_4 Cu4_4 140.75(11) . . ?
N5_4 N6_4 Cu4_4 110.43(9) . . ?
C37_4 N7_4 N8_4 108.81(13) . . ?
C37_4 N7_4 Cu4_4 137.86(12) . . ?
N8_4 N7_4 Cu4_4 111.51(9) . . ?
C39_4 N8_4 N7_4 109.80(12) . . ?
C39_4 N8_4 Cu1_4 137.04(11) . . ?
N7_4 N8_4 Cu1_4 112.27(10) . . ?
N1_4 C1_4 C2_4 107.25(13) . . ?
N1_4 C1_4 C4_4 119.73(15) . . ?
C2_4 C1_4 C4_4 132.95(14) . . ?
C1_4 C2_4 C3_4 106.85(13) . . ?
C1_4 C2_4 C8_4 125.63(15) . . ?
C3_4 C2_4 C8_4 127.48(16) . . ?
N2_4 C3_4 C2_4 107.18(13) . . ?
N2_4 C3_4 C9_4 120.56(13) . . ?
C2_4 C3_4 C9_4 132.24(14) . . ?
C7_4 C4_4 C1_4 112.02(19) . . ?
C7_4 C4_4 C5_4 111.30(18) . . ?
C1_4 C4_4 C5_4 111.49(15) . . ?
C7_4 C4_4 C6_4 108.1(2) . . ?
C1_4 C4_4 C6_4 109.54(15) . . ?
C5_4 C4_4 C6_4 103.98(19) . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C4_4 C6_4 H6A_4 109.5 . . ?
C4_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C4_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
F3_4 C8_4 F2_4 106.90(19) . . ?
F3_4 C8_4 F1_4 105.63(16) . . ?
F2_4 C8_4 F1_4 103.80(17) . . ?
F3_4 C8_4 C2_4 113.87(17) . . ?
F2_4 C8_4 C2_4 113.36(15) . . ?
F1_4 C8_4 C2_4 112.47(17) . . ?
C11_4 C9_4 C12_4 108.2(2) . . ?
C11_4 C9_4 C3_4 112.11(18) . . ?
C12_4 C9_4 C3_4 111.25(15) . . ?
C11_4 C9_4 C10_4 110.0(2) . . ?
C12_4 C9_4 C10_4 106.5(2) . . ?
C3_4 C9_4 C10_4 108.66(19) . . ?
C9_4 C10_4 H10A_4 109.5 . . ?
C9_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C9_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C9_4 C11_4 H11A_4 109.5 . . ?
C9_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C9_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C9_4 C12_4 H12A_4 109.5 . . ?
C9_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C9_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
N3_4 C13_4 C14_4 107.46(12) . . ?
N3_4 C13_4 C16_4 120.25(12) . . ?
C14_4 C13_4 C16_4 132.29(12) . . ?
C13_4 C14_4 C15_4 106.41(12) . . ?
C13_4 C14_4 C20_4 127.92(13) . . ?
C15_4 C14_4 C20_4 125.65(14) . . ?
N4_4 C15_4 C14_4 107.52(12) . . ?
N4_4 C15_4 C21_4 119.55(12) . . ?
C14_4 C15_4 C21_4 132.93(12) . . ?
C19_4 C16_4 C13_4 110.78(13) . . ?
C19_4 C16_4 C17_4 107.01(17) . . ?
C13_4 C16_4 C17_4 110.96(14) . . ?
C19_4 C16_4 C18_4 106.88(18) . . ?
C13_4 C16_4 C18_4 110.41(13) . . ?
C17_4 C16_4 C18_4 110.67(15) . . ?
C16_4 C17_4 H17A_4 109.5 . . ?
C16_4 C17_4 H17B_4 109.5 . . ?
H17A_4 C17_4 H17B_4 109.5 . . ?
C16_4 C17_4 H17C_4 109.5 . . ?
H17A_4 C17_4 H17C_4 109.5 . . ?
H17B_4 C17_4 H17C_4 109.5 . . ?
C16_4 C18_4 H18A_4 109.5 . . ?
C16_4 C18_4 H18B_4 109.5 . . ?
H18A_4 C18_4 H18B_4 109.5 . . ?
C16_4 C18_4 H18C_4 109.5 . . ?
H18A_4 C18_4 H18C_4 109.5 . . ?
H18B_4 C18_4 H18C_4 109.5 . . ?
C16_4 C19_4 H19A_4 109.5 . . ?
C16_4 C19_4 H19B_4 109.5 . . ?
H19A_4 C19_4 H19B_4 109.5 . . ?
C16_4 C19_4 H19C_4 109.5 . . ?
H19A_4 C19_4 H19C_4 109.5 . . ?
H19B_4 C19_4 H19C_4 109.5 . . ?
F4_4 C20_4 F5_4 106.84(16) . . ?
F4_4 C20_4 F6_4 104.02(16) . . ?
F5_4 C20_4 F6_4 106.15(15) . . ?
F4_4 C20_4 C14_4 113.43(15) . . ?
F5_4 C20_4 C14_4 113.18(15) . . ?
F6_4 C20_4 C14_4 112.51(14) . . ?
C15_4 C21_4 C22_4 109.69(12) . . ?
C15_4 C21_4 C24_4 110.06(12) . . ?
C22_4 C21_4 C24_4 108.09(15) . . ?
C15_4 C21_4 C23_4 112.36(13) . . ?
C22_4 C21_4 C23_4 110.77(13) . . ?
C24_4 C21_4 C23_4 105.72(15) . . ?
C21_4 C22_4 H22A_4 109.5 . . ?
C21_4 C22_4 H22B_4 109.5 . . ?
H22A_4 C22_4 H22B_4 109.5 . . ?
C21_4 C22_4 H22C_4 109.5 . . ?
H22A_4 C22_4 H22C_4 109.5 . . ?
H22B_4 C22_4 H22C_4 109.5 . . ?
C21_4 C23_4 H23A_4 109.5 . . ?
C21_4 C23_4 H23B_4 109.5 . . ?
H23A_4 C23_4 H23B_4 109.5 . . ?
C21_4 C23_4 H23C_4 109.5 . . ?
H23A_4 C23_4 H23C_4 109.5 . . ?
H23B_4 C23_4 H23C_4 109.5 . . ?
C21_4 C24_4 H24A_4 109.5 . . ?
C21_4 C24_4 H24B_4 109.5 . . ?
H24A_4 C24_4 H24B_4 109.5 . . ?
C21_4 C24_4 H24C_4 109.5 . . ?
H24A_4 C24_4 H24C_4 109.5 . . ?
H24B_4 C24_4 H24C_4 109.5 . . ?
N5_4 C25_4 C26_4 107.28(13) . . ?
N5_4 C25_4 C28_4 119.57(13) . . ?
C26_4 C25_4 C28_4 133.12(14) . . ?
C27_4 C26_4 C25_4 106.28(12) . . ?
C27_4 C26_4 C32_4 127.82(14) . . ?
C25_4 C26_4 C32_4 125.89(15) . . ?
N6_4 C27_4 C26_4 108.07(13) . . ?
N6_4 C27_4 C33_4 119.22(14) . . ?
C26_4 C27_4 C33_4 132.69(14) . . ?
C25_4 C28_4 C30_4 110.65(14) . . ?
C25_4 C28_4 C31_4 110.83(14) . . ?
C30_4 C28_4 C31_4 107.45(17) . . ?
C25_4 C28_4 C29_4 111.05(15) . . ?
C30_4 C28_4 C29_4 110.97(17) . . ?
C31_4 C28_4 C29_4 105.72(17) . . ?
C28_4 C29_4 H29A_4 109.5 . . ?
C28_4 C29_4 H29B_4 109.5 . . ?
H29A_4 C29_4 H29B_4 109.5 . . ?
C28_4 C29_4 H29C_4 109.5 . . ?
H29A_4 C29_4 H29C_4 109.5 . . ?
H29B_4 C29_4 H29C_4 109.5 . . ?
C28_4 C30_4 H30A_4 109.5 . . ?
C28_4 C30_4 H30B_4 109.5 . . ?
H30A_4 C30_4 H30B_4 109.5 . . ?
C28_4 C30_4 H30C_4 109.5 . . ?
H30A_4 C30_4 H30C_4 109.5 . . ?
H30B_4 C30_4 H30C_4 109.5 . . ?
C28_4 C31_4 H31A_4 109.5 . . ?
C28_4 C31_4 H31B_4 109.5 . . ?
H31A_4 C31_4 H31B_4 109.5 . . ?
C28_4 C31_4 H31C_4 109.5 . . ?
H31A_4 C31_4 H31C_4 109.5 . . ?
H31B_4 C31_4 H31C_4 109.5 . . ?
F9_4 C32_4 F7_4 106.33(17) . . ?
F9_4 C32_4 F8_4 105.64(16) . . ?
F7_4 C32_4 F8_4 104.37(16) . . ?
F9_4 C32_4 C26_4 113.76(16) . . ?
F7_4 C32_4 C26_4 113.03(15) . . ?
F8_4 C32_4 C26_4 112.93(16) . . ?
C27_4 C33_4 C34_4 109.19(14) . . ?
C27_4 C33_4 C35_4 111.81(15) . . ?
C34_4 C33_4 C35_4 110.97(15) . . ?
C27_4 C33_4 C36_4 110.19(13) . . ?
C34_4 C33_4 C36_4 108.18(16) . . ?
C35_4 C33_4 C36_4 106.42(15) . . ?
C33_4 C34_4 H34A_4 109.5 . . ?
C33_4 C34_4 H34B_4 109.5 . . ?
H34A_4 C34_4 H34B_4 109.5 . . ?
C33_4 C34_4 H34C_4 109.5 . . ?
H34A_4 C34_4 H34C_4 109.5 . . ?
H34B_4 C34_4 H34C_4 109.5 . . ?
C33_4 C35_4 H35A_4 109.5 . . ?
C33_4 C35_4 H35B_4 109.5 . . ?
H35A_4 C35_4 H35B_4 109.5 . . ?
C33_4 C35_4 H35C_4 109.5 . . ?
H35A_4 C35_4 H35C_4 109.5 . . ?
H35B_4 C35_4 H35C_4 109.5 . . ?
C33_4 C36_4 H36A_4 109.5 . . ?
C33_4 C36_4 H36B_4 109.5 . . ?
H36A_4 C36_4 H36B_4 109.5 . . ?
C33_4 C36_4 H36C_4 109.5 . . ?
H36A_4 C36_4 H36C_4 109.5 . . ?
H36B_4 C36_4 H36C_4 109.5 . . ?
N7_4 C37_4 C38_4 107.56(14) . . ?
N7_4 C37_4 C40_4 120.21(15) . . ?
C38_4 C37_4 C40_4 132.17(15) . . ?
C39_4 C38_4 C37_4 106.49(13) . . ?
C39_4 C38_4 C44_4 127.43(16) . . ?
C37_4 C38_4 C44_4 126.06(16) . . ?
N8_4 C39_4 C38_4 107.33(14) . . ?
N8_4 C39_4 C45_4 119.82(14) . . ?
C38_4 C39_4 C45_4 132.84(14) . . ?
C41_4 C40_4 C37_4 111.32(15) . . ?
C41_4 C40_4 C42_4 109.6(2) . . ?
C37_4 C40_4 C42_4 108.93(17) . . ?
C41_4 C40_4 C43_4 105.5(2) . . ?
C37_4 C40_4 C43_4 111.65(18) . . ?
C42_4 C40_4 C43_4 109.8(2) . . ?
C40_4 C41_4 H41A_4 109.5 . . ?
C40_4 C41_4 H41B_4 109.5 . . ?
H41A_4 C41_4 H41B_4 109.5 . . ?
C40_4 C41_4 H41C_4 109.5 . . ?
H41A_4 C41_4 H41C_4 109.5 . . ?
H41B_4 C41_4 H41C_4 109.5 . . ?
C40_4 C42_4 H42A_4 109.5 . . ?
C40_4 C42_4 H42B_4 109.5 . . ?
H42A_4 C42_4 H42B_4 109.5 . . ?
C40_4 C42_4 H42C_4 109.5 . . ?
H42A_4 C42_4 H42C_4 109.5 . . ?
H42B_4 C42_4 H42C_4 109.5 . . ?
C40_4 C43_4 H43A_4 109.5 . . ?
C40_4 C43_4 H43B_4 109.5 . . ?
H43A_4 C43_4 H43B_4 109.5 . . ?
C40_4 C43_4 H43C_4 109.5 . . ?
H43A_4 C43_4 H43C_4 109.5 . . ?
H43B_4 C43_4 H43C_4 109.5 . . ?
F10_4 C44_4 F11_4 107.26(19) . . ?
F10_4 C44_4 F12_4 103.85(18) . . ?
F11_4 C44_4 F12_4 104.0(2) . . ?
F10_4 C44_4 C38_4 114.15(19) . . ?
F11_4 C44_4 C38_4 113.47(17) . . ?
F12_4 C44_4 C38_4 113.13(17) . . ?
C39_4 C45_4 C46_4 111.63(14) . . ?
C39_4 C45_4 C47_4 110.79(15) . . ?
C46_4 C45_4 C47_4 104.46(18) . . ?
C39_4 C45_4 C48_4 111.16(15) . . ?
C46_4 C45_4 C48_4 106.29(19) . . ?
C47_4 C45_4 C48_4 112.24(19) . . ?
C45_4 C46_4 H46A_4 109.5 . . ?
C45_4 C46_4 H46B_4 109.5 . . ?
H46A_4 C46_4 H46B_4 109.5 . . ?
C45_4 C46_4 H46C_4 109.5 . . ?
H46A_4 C46_4 H46C_4 109.5 . . ?
H46B_4 C46_4 H46C_4 109.5 . . ?
C45_4 C47_4 H47A_4 109.5 . . ?
C45_4 C47_4 H47B_4 109.5 . . ?
H47A_4 C47_4 H47B_4 109.5 . . ?
C45_4 C47_4 H47C_4 109.5 . . ?
H47A_4 C47_4 H47C_4 109.5 . . ?
H47B_4 C47_4 H47C_4 109.5 . . ?
C45_4 C48_4 H48A_4 109.5 . . ?
C45_4 C48_4 H48B_4 109.5 . . ?
H48A_4 C48_4 H48B_4 109.5 . . ?
C45_4 C48_4 H48C_4 109.5 . . ?
H48A_4 C48_4 H48C_4 109.5 . . ?
H48B_4 C48_4 H48C_4 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2_1 Cu1_1 N1_1 C1_1 -166.54(16) . . . . ?
Cu4_1 Cu1_1 N1_1 C1_1 -87.18(15) . . . . ?
Cu2_1 Cu1_1 N1_1 N2_1 -15.26(8) . . . . ?
Cu4_1 Cu1_1 N1_1 N2_1 64.10(10) . . . . ?
C1_1 N1_1 N2_1 C3_1 0.62(16) . . . . ?
Cu1_1 N1_1 N2_1 C3_1 -158.27(10) . . . . ?
C1_1 N1_1 N2_1 Cu2_1 -178.39(10) . . . . ?
Cu1_1 N1_1 N2_1 Cu2_1 22.72(11) . . . . ?
Cu1_1 Cu2_1 N2_1 C3_1 166.26(18) . . . . ?
Cu3_1 Cu2_1 N2_1 C3_1 86.43(17) . . . . ?
Cu1_1 Cu2_1 N2_1 N1_1 -15.20(8) . . . . ?
Cu3_1 Cu2_1 N2_1 N1_1 -95.03(9) . . . . ?
Cu1_1 Cu2_1 N3_1 C13_1 93.69(16) . . . . ?
Cu3_1 Cu2_1 N3_1 C13_1 178.10(17) . . . . ?
Cu1_1 Cu2_1 N3_1 N4_1 -69.87(10) . . . . ?
Cu3_1 Cu2_1 N3_1 N4_1 14.54(8) . . . . ?
C13_1 N3_1 N4_1 C15_1 -0.98(17) . . . . ?
Cu2_1 N3_1 N4_1 C15_1 167.20(10) . . . . ?
C13_1 N3_1 N4_1 Cu3_1 170.08(10) . . . . ?
Cu2_1 N3_1 N4_1 Cu3_1 -21.74(12) . . . . ?
Cu2_1 Cu3_1 N4_1 C15_1 -178.54(17) . . . . ?
Cu4_1 Cu3_1 N4_1 C15_1 -101.32(16) . . . . ?
Cu2_1 Cu3_1 N4_1 N3_1 14.29(8) . . . . ?
Cu4_1 Cu3_1 N4_1 N3_1 91.52(9) . . . . ?
Cu2_1 Cu3_1 N5_1 C25_1 -108.72(16) . . . . ?
Cu4_1 Cu3_1 N5_1 C25_1 171.28(18) . . . . ?
Cu2_1 Cu3_1 N5_1 N6_1 71.86(10) . . . . ?
Cu4_1 Cu3_1 N5_1 N6_1 -8.14(8) . . . . ?
C25_1 N5_1 N6_1 C27_1 0.08(17) . . . . ?
Cu3_1 N5_1 N6_1 C27_1 179.67(10) . . . . ?
C25_1 N5_1 N6_1 Cu4_1 -167.24(10) . . . . ?
Cu3_1 N5_1 N6_1 Cu4_1 12.36(13) . . . . ?
Cu3_1 Cu4_1 N6_1 C27_1 -170.87(17) . . . . ?
Cu1_1 Cu4_1 N6_1 C27_1 114.31(15) . . . . ?
Cu3_1 Cu4_1 N6_1 N5_1 -8.22(9) . . . . ?
Cu1_1 Cu4_1 N6_1 N5_1 -83.04(10) . . . . ?
Cu3_1 Cu4_1 N7_1 C37_1 98.83(13) . . . . ?
Cu1_1 Cu4_1 N7_1 C37_1 178.70(15) . . . . ?
Cu3_1 Cu4_1 N7_1 N8_1 -63.27(9) . . . . ?
Cu1_1 Cu4_1 N7_1 N8_1 16.60(7) . . . . ?
C37_1 N7_1 N8_1 C39_1 -0.95(15) . . . . ?
Cu4_1 N7_1 N8_1 C39_1 165.84(9) . . . . ?
C37_1 N7_1 N8_1 Cu1_1 168.00(9) . . . . ?
Cu4_1 N7_1 N8_1 Cu1_1 -25.22(11) . . . . ?
Cu2_1 Cu1_1 N8_1 C39_1 -105.44(14) . . . . ?
Cu4_1 Cu1_1 N8_1 C39_1 -179.63(16) . . . . ?
Cu2_1 Cu1_1 N8_1 N7_1 90.33(9) . . . . ?
Cu4_1 Cu1_1 N8_1 N7_1 16.14(7) . . . . ?
N2_1 N1_1 C1_1 C2_1 -1.88(16) . . . . ?
Cu1_1 N1_1 C1_1 C2_1 149.76(12) . . . . ?
N2_1 N1_1 C1_1 C4_1 176.09(13) . . . . ?
Cu1_1 N1_1 C1_1 C4_1 -32.3(2) . . . . ?
N1_1 C1_1 C2_1 C3_1 2.37(17) . . . . ?
C4_1 C1_1 C2_1 C3_1 -175.22(16) . . . . ?
N1_1 C1_1 C2_1 C8_1 -175.57(16) . . . . ?
C4_1 C1_1 C2_1 C8_1 6.8(3) . . . . ?
N1_1 N2_1 C3_1 C2_1 0.88(16) . . . . ?
Cu2_1 N2_1 C3_1 C2_1 179.44(13) . . . . ?
N1_1 N2_1 C3_1 C9_1 -179.78(13) . . . . ?
Cu2_1 N2_1 C3_1 C9_1 -1.2(2) . . . . ?
C1_1 C2_1 C3_1 N2_1 -1.99(17) . . . . ?
C8_1 C2_1 C3_1 N2_1 175.94(16) . . . . ?
C1_1 C2_1 C3_1 C9_1 178.80(16) . . . . ?
C8_1 C2_1 C3_1 C9_1 -3.3(3) . . . . ?
N1_1 C1_1 C4_1 C6_1 99.62(17) . . . . ?
C2_1 C1_1 C4_1 C6_1 -83.0(2) . . . . ?
N1_1 C1_1 C4_1 C7_1 -136.25(15) . . . . ?
C2_1 C1_1 C4_1 C7_1 41.1(2) . . . . ?
N1_1 C1_1 C4_1 C5_1 -19.1(2) . . . . ?
C2_1 C1_1 C4_1 C5_1 158.25(17) . . . . ?
C1_1 C2_1 C8_1 F3_1 -90.9(2) . . . . ?
C3_1 C2_1 C8_1 F3_1 91.6(2) . . . . ?
C1_1 C2_1 C8_1 F1_1 30.3(3) . . . . ?
C3_1 C2_1 C8_1 F1_1 -147.25(17) . . . . ?
C1_1 C2_1 C8_1 F2_1 148.08(17) . . . . ?
C3_1 C2_1 C8_1 F2_1 -29.5(3) . . . . ?
N2_1 C3_1 C9_1 C12_1 19.0(2) . . . . ?
C2_1 C3_1 C9_1 C12_1 -161.83(18) . . . . ?
N2_1 C3_1 C9_1 C10_1 -100.05(17) . . . . ?
C2_1 C3_1 C9_1 C10_1 79.1(2) . . . . ?
N2_1 C3_1 C9_1 C11_1 137.58(15) . . . . ?
C2_1 C3_1 C9_1 C11_1 -43.3(2) . . . . ?
N4_1 N3_1 C13_1 C14_1 1.36(17) . . . . ?
Cu2_1 N3_1 C13_1 C14_1 -162.58(13) . . . . ?
N4_1 N3_1 C13_1 C16_1 -176.17(14) . . . . ?
Cu2_1 N3_1 C13_1 C16_1 19.9(2) . . . . ?
N3_1 C13_1 C14_1 C15_1 -1.24(18) . . . . ?
C16_1 C13_1 C14_1 C15_1 175.84(17) . . . . ?
N3_1 C13_1 C14_1 C20_1 -179.15(17) . . . . ?
C16_1 C13_1 C14_1 C20_1 -2.1(3) . . . . ?
N3_1 N4_1 C15_1 C14_1 0.17(17) . . . . ?
Cu3_1 N4_1 C15_1 C14_1 -167.06(13) . . . . ?
N3_1 N4_1 C15_1 C21_1 -176.41(13) . . . . ?
Cu3_1 N4_1 C15_1 C21_1 16.4(2) . . . . ?
C13_1 C14_1 C15_1 N4_1 0.66(18) . . . . ?
C20_1 C14_1 C15_1 N4_1 178.59(17) . . . . ?
C13_1 C14_1 C15_1 C21_1 176.59(17) . . . . ?
C20_1 C14_1 C15_1 C21_1 -5.5(3) . . . . ?
N3_1 C13_1 C16_1 C17_1 6.9(2) . . . . ?
C14_1 C13_1 C16_1 C17_1 -169.9(2) . . . . ?
N3_1 C13_1 C16_1 C19_1 125.01(18) . . . . ?
C14_1 C13_1 C16_1 C19_1 -51.8(3) . . . . ?
N3_1 C13_1 C16_1 C18_1 -111.7(2) . . . . ?
C14_1 C13_1 C16_1 C18_1 71.5(3) . . . . ?
C15_1 C14_1 C20_1 F6_1 157.95(18) . . . . ?
C13_1 C14_1 C20_1 F6_1 -24.5(3) . . . . ?
C15_1 C14_1 C20_1 F5_1 -81.5(2) . . . . ?
C13_1 C14_1 C20_1 F5_1 96.0(2) . . . . ?
C15_1 C14_1 C20_1 F4_1 39.4(3) . . . . ?
C13_1 C14_1 C20_1 F4_1 -143.10(19) . . . . ?
N4_1 C15_1 C21_1 C23_1 -17.5(2) . . . . ?
C14_1 C15_1 C21_1 C23_1 167.01(18) . . . . ?
N4_1 C15_1 C21_1 C24_1 -136.79(17) . . . . ?
C14_1 C15_1 C21_1 C24_1 47.7(3) . . . . ?
N4_1 C15_1 C21_1 C22_1 99.97(18) . . . . ?
C14_1 C15_1 C21_1 C22_1 -75.6(2) . . . . ?
N6_1 N5_1 C25_1 C26_1 1.33(17) . . . . ?
Cu3_1 N5_1 C25_1 C26_1 -178.10(13) . . . . ?
N6_1 N5_1 C25_1 C28_1 -175.55(13) . . . . ?
Cu3_1 N5_1 C25_1 C28_1 5.0(2) . . . . ?
N5_1 C25_1 C26_1 C27_1 -2.18(17) . . . . ?
C28_1 C25_1 C26_1 C27_1 174.18(15) . . . . ?
N5_1 C25_1 C26_1 C32_1 174.15(18) . . . . ?
C28_1 C25_1 C26_1 C32_1 -9.5(3) . . . . ?
N5_1 N6_1 C27_1 C26_1 -1.45(17) . . . . ?
Cu4_1 N6_1 C27_1 C26_1 161.66(12) . . . . ?
N5_1 N6_1 C27_1 C33_1 176.17(14) . . . . ?
Cu4_1 N6_1 C27_1 C33_1 -20.7(2) . . . . ?
C25_1 C26_1 C27_1 N6_1 2.23(17) . . . . ?
C32_1 C26_1 C27_1 N6_1 -174.22(17) . . . . ?
C25_1 C26_1 C27_1 C33_1 -174.94(17) . . . . ?
C32_1 C26_1 C27_1 C33_1 8.6(3) . . . . ?
N5_1 C25_1 C28_1 C29_1 -103.98(18) . . . . ?
C26_1 C25_1 C28_1 C29_1 80.1(2) . . . . ?
N5_1 C25_1 C28_1 C30_1 133.60(16) . . . . ?
C26_1 C25_1 C28_1 C30_1 -42.4(2) . . . . ?
N5_1 C25_1 C28_1 C31_1 15.2(2) . . . . ?
C26_1 C25_1 C28_1 C31_1 -160.80(18) . . . . ?
C25_1 C26_1 C32_1 F7_1 95.2(2) . . . . ?
C27_1 C26_1 C32_1 F7_1 -89.1(2) . . . . ?
C25_1 C26_1 C32_1 F9_1 -26.3(3) . . . . ?
C27_1 C26_1 C32_1 F9_1 149.36(18) . . . . ?
C25_1 C26_1 C32_1 F8_1 -143.81(18) . . . . ?
C27_1 C26_1 C32_1 F8_1 31.9(3) . . . . ?
N6_1 C27_1 C33_1 C34_1 -137.23(18) . . . . ?
C26_1 C27_1 C33_1 C34_1 39.7(3) . . . . ?
N6_1 C27_1 C33_1 C36_1 98.69(18) . . . . ?
C26_1 C27_1 C33_1 C36_1 -84.4(2) . . . . ?
N6_1 C27_1 C33_1 C35_1 -19.9(2) . . . . ?
C26_1 C27_1 C33_1 C35_1 156.96(18) . . . . ?
N8_1 N7_1 C37_1 C38_1 1.04(15) . . . . ?
Cu4_1 N7_1 C37_1 C38_1 -161.60(11) . . . . ?
N8_1 N7_1 C37_1 C40_1 -177.24(12) . . . . ?
Cu4_1 N7_1 C37_1 C40_1 20.1(2) . . . . ?
N7_1 C37_1 C38_1 C39_1 -0.75(15) . . . . ?
C40_1 C37_1 C38_1 C39_1 177.25(14) . . . . ?
N7_1 C37_1 C38_1 C44_1 -178.43(14) . . . . ?
C40_1 C37_1 C38_1 C44_1 -0.4(3) . . . . ?
N7_1 N8_1 C39_1 C38_1 0.45(15) . . . . ?
Cu1_1 N8_1 C39_1 C38_1 -163.93(11) . . . . ?
N7_1 N8_1 C39_1 C45_1 -178.13(12) . . . . ?
Cu1_1 N8_1 C39_1 C45_1 17.5(2) . . . . ?
C37_1 C38_1 C39_1 N8_1 0.18(15) . . . . ?
C44_1 C38_1 C39_1 N8_1 177.90(14) . . . . ?
C37_1 C38_1 C39_1 C45_1 178.51(14) . . . . ?
C44_1 C38_1 C39_1 C45_1 -3.8(3) . . . . ?
N7_1 C37_1 C40_1 C42_1 -108.92(16) . . . . ?
C38_1 C37_1 C40_1 C42_1 73.3(2) . . . . ?
N7_1 C37_1 C40_1 C41_1 9.8(2) . . . . ?
C38_1 C37_1 C40_1 C41_1 -168.03(16) . . . . ?
N7_1 C37_1 C40_1 C43_1 127.13(14) . . . . ?
C38_1 C37_1 C40_1 C43_1 -50.7(2) . . . . ?
C37_1 C38_1 C44_1 F10_1 -144.71(15) . . . . ?
C39_1 C38_1 C44_1 F10_1 38.0(2) . . . . ?
C37_1 C38_1 C44_1 F12_1 -25.6(2) . . . . ?
C39_1 C38_1 C44_1 F12_1 157.18(14) . . . . ?
C37_1 C38_1 C44_1 F11_1 94.08(19) . . . . ?
C39_1 C38_1 C44_1 F11_1 -83.2(2) . . . . ?
N8_1 C39_1 C45_1 C46_1 -15.4(2) . . . . ?
C38_1 C39_1 C45_1 C46_1 166.45(16) . . . . ?
N8_1 C39_1 C45_1 C48_1 -133.99(15) . . . . ?
C38_1 C39_1 C45_1 C48_1 47.8(2) . . . . ?
N8_1 C39_1 C45_1 C47_1 102.52(16) . . . . ?
C38_1 C39_1 C45_1 C47_1 -75.6(2) . . . . ?
Cu2_2 Cu1_2 N1_2 C1_2 172.10(18) . . . . ?
Cu4_2 Cu1_2 N1_2 C1_2 -107.94(17) . . . . ?
Cu2_2 Cu1_2 N1_2 N2_2 -8.45(9) . . . . ?
Cu4_2 Cu1_2 N1_2 N2_2 71.50(10) . . . . ?
C1_2 N1_2 N2_2 C3_2 0.02(18) . . . . ?
Cu1_2 N1_2 N2_2 C3_2 -179.59(10) . . . . ?
C1_2 N1_2 N2_2 Cu2_2 -167.55(10) . . . . ?
Cu1_2 N1_2 N2_2 Cu2_2 12.84(13) . . . . ?
Cu1_2 Cu2_2 N2_2 C3_2 -171.54(18) . . . . ?
Cu3_2 Cu2_2 N2_2 C3_2 113.79(16) . . . . ?
Cu1_2 Cu2_2 N2_2 N1_2 -8.54(9) . . . . ?
Cu3_2 Cu2_2 N2_2 N1_2 -83.20(11) . . . . ?
Cu1_2 Cu2_2 N3_2 C13_2 100.70(14) . . . . ?
Cu3_2 Cu2_2 N3_2 C13_2 -179.63(15) . . . . ?
Cu1_2 Cu2_2 N3_2 N4_2 -63.09(9) . . . . ?
Cu3_2 Cu2_2 N3_2 N4_2 16.58(8) . . . . ?
C13_2 N3_2 N4_2 C15_2 -1.01(15) . . . . ?
Cu2_2 N3_2 N4_2 C15_2 167.05(9) . . . . ?
C13_2 N3_2 N4_2 Cu3_2 166.67(9) . . . . ?
Cu2_2 N3_2 N4_2 Cu3_2 -25.27(11) . . . . ?
Cu4_2 Cu3_2 N4_2 C15_2 -108.44(14) . . . . ?
Cu2_2 Cu3_2 N4_2 C15_2 178.56(16) . . . . ?
Cu4_2 Cu3_2 N4_2 N3_2 89.09(9) . . . . ?
Cu2_2 Cu3_2 N4_2 N3_2 16.09(7) . . . . ?
Cu4_2 Cu3_2 N5_2 C25_2 -165.94(16) . . . . ?
Cu2_2 Cu3_2 N5_2 C25_2 -87.31(15) . . . . ?
Cu4_2 Cu3_2 N5_2 N6_2 -15.83(8) . . . . ?
Cu2_2 Cu3_2 N5_2 N6_2 62.79(10) . . . . ?
C25_2 N5_2 N6_2 C27_2 1.06(17) . . . . ?
Cu3_2 N5_2 N6_2 C27_2 -156.65(10) . . . . ?
C25_2 N5_2 N6_2 Cu4_2 -178.48(10) . . . . ?
Cu3_2 N5_2 N6_2 Cu4_2 23.81(12) . . . . ?
Cu3_2 Cu4_2 N6_2 C27_2 164.83(19) . . . . ?
Cu1_2 Cu4_2 N6_2 C27_2 85.49(18) . . . . ?
Cu3_2 Cu4_2 N6_2 N5_2 -15.86(8) . . . . ?
Cu1_2 Cu4_2 N6_2 N5_2 -95.19(10) . . . . ?
Cu3_2 Cu4_2 N7_2 C37_2 90.77(16) . . . . ?
Cu1_2 Cu4_2 N7_2 C37_2 174.99(17) . . . . ?
Cu3_2 Cu4_2 N7_2 N8_2 -68.16(10) . . . . ?
Cu1_2 Cu4_2 N7_2 N8_2 16.06(8) . . . . ?
C37_2 N7_2 N8_2 C39_2 -1.00(17) . . . . ?
Cu4_2 N7_2 N8_2 C39_2 163.65(10) . . . . ?
C37_2 N7_2 N8_2 Cu1_2 171.24(10) . . . . ?
Cu4_2 N7_2 N8_2 Cu1_2 -24.11(12) . . . . ?
Cu2_2 Cu1_2 N8_2 C39_2 -98.45(16) . . . . ?
Cu4_2 Cu1_2 N8_2 C39_2 -175.38(18) . . . . ?
Cu2_2 Cu1_2 N8_2 N7_2 92.75(9) . . . . ?
Cu4_2 Cu1_2 N8_2 N7_2 15.82(8) . . . . ?
N2_2 N1_2 C1_2 C2_2 1.88(17) . . . . ?
Cu1_2 N1_2 C1_2 C2_2 -178.66(13) . . . . ?
N2_2 N1_2 C1_2 C4_2 -175.51(13) . . . . ?
Cu1_2 N1_2 C1_2 C4_2 3.9(3) . . . . ?
N1_2 C1_2 C2_2 C3_2 -2.99(18) . . . . ?
C4_2 C1_2 C2_2 C3_2 173.97(16) . . . . ?
N1_2 C1_2 C2_2 C8_2 174.13(17) . . . . ?
C4_2 C1_2 C2_2 C8_2 -8.9(3) . . . . ?
N1_2 N2_2 C3_2 C2_2 -1.91(17) . . . . ?
Cu2_2 N2_2 C3_2 C2_2 161.55(13) . . . . ?
N1_2 N2_2 C3_2 C9_2 174.62(14) . . . . ?
Cu2_2 N2_2 C3_2 C9_2 -21.9(2) . . . . ?
C1_2 C2_2 C3_2 N2_2 3.02(18) . . . . ?
C8_2 C2_2 C3_2 N2_2 -174.17(17) . . . . ?
C1_2 C2_2 C3_2 C9_2 -172.88(17) . . . . ?
C8_2 C2_2 C3_2 C9_2 9.9(3) . . . . ?
N1_2 C1_2 C4_2 C6_2 16.3(2) . . . . ?
C2_2 C1_2 C4_2 C6_2 -160.32(18) . . . . ?
N1_2 C1_2 C4_2 C7_2 135.10(17) . . . . ?
C2_2 C1_2 C4_2 C7_2 -41.5(2) . . . . ?
N1_2 C1_2 C4_2 C5_2 -102.50(18) . . . . ?
C2_2 C1_2 C4_2 C5_2 80.9(2) . . . . ?
C1_2 C2_2 C8_2 F1_2 92.5(2) . . . . ?
C3_2 C2_2 C8_2 F1_2 -90.9(2) . . . . ?
C1_2 C2_2 C8_2 F3_2 -146.78(18) . . . . ?
C3_2 C2_2 C8_2 F3_2 29.8(3) . . . . ?
C1_2 C2_2 C8_2 F2_2 -29.2(3) . . . . ?
C3_2 C2_2 C8_2 F2_2 147.40(18) . . . . ?
N2_2 C3_2 C9_2 C12_2 100.02(18) . . . . ?
C2_2 C3_2 C9_2 C12_2 -84.5(2) . . . . ?
N2_2 C3_2 C9_2 C11_2 -18.7(2) . . . . ?
C2_2 C3_2 C9_2 C11_2 156.80(18) . . . . ?
N2_2 C3_2 C9_2 C10_2 -135.69(18) . . . . ?
C2_2 C3_2 C9_2 C10_2 39.8(3) . . . . ?
N4_2 N3_2 C13_2 C14_2 1.46(15) . . . . ?
Cu2_2 N3_2 C13_2 C14_2 -162.84(11) . . . . ?
N4_2 N3_2 C13_2 C16_2 -177.12(12) . . . . ?
Cu2_2 N3_2 C13_2 C16_2 18.6(2) . . . . ?
N3_2 C13_2 C14_2 C15_2 -1.36(16) . . . . ?
C16_2 C13_2 C14_2 C15_2 177.00(15) . . . . ?
N3_2 C13_2 C14_2 C20_2 -178.90(16) . . . . ?
C16_2 C13_2 C14_2 C20_2 -0.5(3) . . . . ?
N3_2 N4_2 C15_2 C14_2 0.13(16) . . . . ?
Cu3_2 N4_2 C15_2 C14_2 -162.54(12) . . . . ?
N3_2 N4_2 C15_2 C21_2 -178.02(12) . . . . ?
Cu3_2 N4_2 C15_2 C21_2 19.3(2) . . . . ?
C13_2 C14_2 C15_2 N4_2 0.75(16) . . . . ?
C20_2 C14_2 C15_2 N4_2 178.31(16) . . . . ?
C13_2 C14_2 C15_2 C21_2 178.59(15) . . . . ?
C20_2 C14_2 C15_2 C21_2 -3.8(3) . . . . ?
N3_2 C13_2 C16_2 C18_2 10.3(2) . . . . ?
C14_2 C13_2 C16_2 C18_2 -167.84(16) . . . . ?
N3_2 C13_2 C16_2 C17_2 -108.86(17) . . . . ?
C14_2 C13_2 C16_2 C17_2 73.0(2) . . . . ?
N3_2 C13_2 C16_2 C19_2 127.57(15) . . . . ?
C14_2 C13_2 C16_2 C19_2 -50.6(2) . . . . ?
C15_2 C14_2 C20_2 F6_2 38.2(3) . . . . ?
C13_2 C14_2 C20_2 F6_2 -144.78(17) . . . . ?
C15_2 C14_2 C20_2 F5_2 -83.9(2) . . . . ?
C13_2 C14_2 C20_2 F5_2 93.2(2) . . . . ?
C15_2 C14_2 C20_2 F4_2 156.93(16) . . . . ?
C13_2 C14_2 C20_2 F4_2 -26.0(3) . . . . ?
N4_2 C15_2 C21_2 C24_2 -15.8(2) . . . . ?
C14_2 C15_2 C21_2 C24_2 166.59(16) . . . . ?
N4_2 C15_2 C21_2 C23_2 103.00(17) . . . . ?
C14_2 C15_2 C21_2 C23_2 -74.6(2) . . . . ?
N4_2 C15_2 C21_2 C22_2 -133.97(16) . . . . ?
C14_2 C15_2 C21_2 C22_2 48.4(2) . . . . ?
N6_2 N5_2 C25_2 C26_2 -2.14(17) . . . . ?
Cu3_2 N5_2 C25_2 C26_2 148.28(13) . . . . ?
N6_2 N5_2 C25_2 C28_2 176.41(13) . . . . ?
Cu3_2 N5_2 C25_2 C28_2 -33.2(2) . . . . ?
N5_2 C25_2 C26_2 C27_2 2.38(18) . . . . ?
C28_2 C25_2 C26_2 C27_2 -175.91(16) . . . . ?
N5_2 C25_2 C26_2 C32_2 -175.07(19) . . . . ?
C28_2 C25_2 C26_2 C32_2 6.6(3) . . . . ?
N5_2 N6_2 C27_2 C26_2 0.48(18) . . . . ?
Cu4_2 N6_2 C27_2 C26_2 179.81(14) . . . . ?
N5_2 N6_2 C27_2 C33_2 178.21(14) . . . . ?
Cu4_2 N6_2 C27_2 C33_2 -2.5(3) . . . . ?
C25_2 C26_2 C27_2 N6_2 -1.74(19) . . . . ?
C32_2 C26_2 C27_2 N6_2 175.7(2) . . . . ?
C25_2 C26_2 C27_2 C33_2 -179.05(17) . . . . ?
C32_2 C26_2 C27_2 C33_2 -1.6(3) . . . . ?
N5_2 C25_2 C28_2 C30_2 -19.4(2) . . . . ?
C26_2 C25_2 C28_2 C30_2 158.74(18) . . . . ?
N5_2 C25_2 C28_2 C29_2 98.90(18) . . . . ?
C26_2 C25_2 C28_2 C29_2 -83.0(2) . . . . ?
N5_2 C25_2 C28_2 C31_2 -137.26(17) . . . . ?
C26_2 C25_2 C28_2 C31_2 40.9(3) . . . . ?
C27_2 C26_2 C32_2 F9_2 91.7(3) . . . . ?
C25_2 C26_2 C32_2 F9_2 -91.3(3) . . . . ?
C27_2 C26_2 C32_2 F8_2 -29.4(3) . . . . ?
C25_2 C26_2 C32_2 F8_2 147.6(2) . . . . ?
C27_2 C26_2 C32_2 F7_2 -147.1(2) . . . . ?
C25_2 C26_2 C32_2 F7_2 29.8(3) . . . . ?
N6_2 C27_2 C33_2 C36_2 20.0(2) . . . . ?
C26_2 C27_2 C33_2 C36_2 -162.9(2) . . . . ?
N6_2 C27_2 C33_2 C35_2 138.11(17) . . . . ?
C26_2 C27_2 C33_2 C35_2 -44.8(3) . . . . ?
N6_2 C27_2 C33_2 C34_2 -99.1(2) . . . . ?
C26_2 C27_2 C33_2 C34_2 78.0(2) . . . . ?
N8_2 N7_2 C37_2 C38_2 1.66(17) . . . . ?
Cu4_2 N7_2 C37_2 C38_2 -157.71(13) . . . . ?
N8_2 N7_2 C37_2 C40_2 -175.67(14) . . . . ?
Cu4_2 N7_2 C37_2 C40_2 25.0(2) . . . . ?
N7_2 C37_2 C38_2 C39_2 -1.68(18) . . . . ?
C40_2 C37_2 C38_2 C39_2 175.14(17) . . . . ?
N7_2 C37_2 C38_2 C44_2 179.50(17) . . . . ?
C40_2 C37_2 C38_2 C44_2 -3.7(3) . . . . ?
N7_2 N8_2 C39_2 C38_2 -0.09(17) . . . . ?
Cu1_2 N8_2 C39_2 C38_2 -168.95(13) . . . . ?
N7_2 N8_2 C39_2 C45_2 -177.75(13) . . . . ?
Cu1_2 N8_2 C39_2 C45_2 13.4(2) . . . . ?
C37_2 C38_2 C39_2 N8_2 1.08(18) . . . . ?
C44_2 C38_2 C39_2 N8_2 179.90(17) . . . . ?
C37_2 C38_2 C39_2 C45_2 178.31(16) . . . . ?
C44_2 C38_2 C39_2 C45_2 -2.9(3) . . . . ?
N7_2 C37_2 C40_2 C42_2 8.7(2) . . . . ?
C38_2 C37_2 C40_2 C42_2 -167.8(2) . . . . ?
N7_2 C37_2 C40_2 C43_2 127.60(19) . . . . ?
C38_2 C37_2 C40_2 C43_2 -48.9(3) . . . . ?
N7_2 C37_2 C40_2 C41_2 -109.6(2) . . . . ?
C38_2 C37_2 C40_2 C41_2 73.9(3) . . . . ?
C39_2 C38_2 C44_2 F10_2 33.0(3) . . . . ?
C37_2 C38_2 C44_2 F10_2 -148.38(18) . . . . ?
C39_2 C38_2 C44_2 F12_2 153.61(18) . . . . ?
C37_2 C38_2 C44_2 F12_2 -27.8(3) . . . . ?
C39_2 C38_2 C44_2 F11_2 -87.0(2) . . . . ?
C37_2 C38_2 C44_2 F11_2 91.6(2) . . . . ?
N8_2 C39_2 C45_2 C46_2 -14.6(2) . . . . ?
C38_2 C39_2 C45_2 C46_2 168.46(18) . . . . ?
N8_2 C39_2 C45_2 C47_2 102.97(18) . . . . ?
C38_2 C39_2 C45_2 C47_2 -74.0(2) . . . . ?
N8_2 C39_2 C45_2 C48_2 -133.62(17) . . . . ?
C38_2 C39_2 C45_2 C48_2 49.4(3) . . . . ?
Cu2_3 Cu1_3 N1_3 C1_3 -168.47(17) . . . . ?
Cu4_3 Cu1_3 N1_3 C1_3 -80.92(16) . . . . ?
Cu2_3 Cu1_3 N1_3 N2_3 -14.02(9) . . . . ?
Cu4_3 Cu1_3 N1_3 N2_3 73.53(10) . . . . ?
C1_3 N1_3 N2_3 C3_3 0.48(18) . . . . ?
Cu1_3 N1_3 N2_3 C3_3 -160.27(11) . . . . ?
C1_3 N1_3 N2_3 Cu2_3 -178.16(11) . . . . ?
Cu1_3 N1_3 N2_3 Cu2_3 21.08(13) . . . . ?
N3_3 Cu2_3 N2_3 C3_3 174.9(2) . . . . ?
Cu1_3 Cu2_3 N2_3 C3_3 168.25(19) . . . . ?
Cu3_3 Cu2_3 N2_3 C3_3 98.41(18) . . . . ?
N3_3 Cu2_3 N2_3 N1_3 -7.1(4) . . . . ?
Cu1_3 Cu2_3 N2_3 N1_3 -13.72(8) . . . . ?
Cu3_3 Cu2_3 N2_3 N1_3 -83.55(10) . . . . ?
N2_3 Cu2_3 N3_3 C13_3 93.1(3) . . . . ?
Cu1_3 Cu2_3 N3_3 C13_3 99.36(16) . . . . ?
Cu3_3 Cu2_3 N3_3 C13_3 174.13(18) . . . . ?
N2_3 Cu2_3 N3_3 N4_3 -66.9(3) . . . . ?
Cu1_3 Cu2_3 N3_3 N4_3 -60.63(10) . . . . ?
Cu3_3 Cu2_3 N3_3 N4_3 14.15(8) . . . . ?
C13_3 N3_3 N4_3 C15_3 -0.55(17) . . . . ?
Cu2_3 N3_3 N4_3 C15_3 165.30(10) . . . . ?
C13_3 N3_3 N4_3 Cu3_3 172.55(10) . . . . ?
Cu2_3 N3_3 N4_3 Cu3_3 -21.61(12) . . . . ?
Cu2_3 Cu3_3 N4_3 C15_3 -175.29(17) . . . . ?
Cu4_3 Cu3_3 N4_3 C15_3 -92.47(16) . . . . ?
Cu2_3 Cu3_3 N4_3 N3_3 14.33(8) . . . . ?
Cu4_3 Cu3_3 N4_3 N3_3 97.15(10) . . . . ?
Cu2_3 Cu3_3 N5_3 C25_3 -88.11(16) . . . . ?
Cu4_3 Cu3_3 N5_3 C25_3 -174.96(17) . . . . ?
Cu2_3 Cu3_3 N5_3 N6_3 73.81(11) . . . . ?
Cu4_3 Cu3_3 N5_3 N6_3 -13.04(9) . . . . ?
C25_3 N5_3 N6_3 C27_3 0.75(18) . . . . ?
Cu3_3 N5_3 N6_3 C27_3 -165.64(11) . . . . ?
C25_3 N5_3 N6_3 Cu4_3 -174.29(10) . . . . ?
Cu3_3 N5_3 N6_3 Cu4_3 19.32(13) . . . . ?
N7_3 Cu4_3 N6_3 C27_3 -169.0(3) . . . . ?
Cu3_3 Cu4_3 N6_3 C27_3 175.0(2) . . . . ?
Cu1_3 Cu4_3 N6_3 C27_3 106.60(19) . . . . ?
N7_3 Cu4_3 N6_3 N5_3 3.6(4) . . . . ?
Cu3_3 Cu4_3 N6_3 N5_3 -12.40(9) . . . . ?
Cu1_3 Cu4_3 N6_3 N5_3 -80.83(11) . . . . ?
N6_3 Cu4_3 N7_3 C37_3 91.6(4) . . . . ?
Cu3_3 Cu4_3 N7_3 C37_3 106.75(14) . . . . ?
Cu1_3 Cu4_3 N7_3 C37_3 -179.35(16) . . . . ?
N6_3 Cu4_3 N7_3 N8_3 -74.1(3) . . . . ?
Cu3_3 Cu4_3 N7_3 N8_3 -58.97(9) . . . . ?
Cu1_3 Cu4_3 N7_3 N8_3 14.93(8) . . . . ?
C37_3 N7_3 N8_3 C39_3 -0.30(15) . . . . ?
Cu4_3 N7_3 N8_3 C39_3 169.60(9) . . . . ?
C37_3 N7_3 N8_3 Cu1_3 167.29(9) . . . . ?
Cu4_3 N7_3 N8_3 Cu1_3 -22.80(11) . . . . ?
Cu2_3 Cu1_3 N8_3 C39_3 -99.65(14) . . . . ?
Cu4_3 Cu1_3 N8_3 C39_3 177.78(16) . . . . ?
Cu2_3 Cu1_3 N8_3 N7_3 97.59(9) . . . . ?
Cu4_3 Cu1_3 N8_3 N7_3 15.02(8) . . . . ?
N2_3 N1_3 C1_3 C2_3 -1.54(19) . . . . ?
Cu1_3 N1_3 C1_3 C2_3 153.55(14) . . . . ?
N2_3 N1_3 C1_3 C4_3 176.84(16) . . . . ?
Cu1_3 N1_3 C1_3 C4_3 -28.1(3) . . . . ?
N1_3 C1_3 C2_3 C3_3 2.0(2) . . . . ?
C4_3 C1_3 C2_3 C3_3 -176.1(2) . . . . ?
N1_3 C1_3 C2_3 C8_3 -174.5(2) . . . . ?
C4_3 C1_3 C2_3 C8_3 7.4(4) . . . . ?
N1_3 N2_3 C3_3 C2_3 0.79(19) . . . . ?
Cu2_3 N2_3 C3_3 C2_3 178.84(14) . . . . ?
N1_3 N2_3 C3_3 C9_3 178.68(14) . . . . ?
Cu2_3 N2_3 C3_3 C9_3 -3.3(3) . . . . ?
C1_3 C2_3 C3_3 N2_3 -1.7(2) . . . . ?
C8_3 C2_3 C3_3 N2_3 174.8(2) . . . . ?
C1_3 C2_3 C3_3 C9_3 -179.13(19) . . . . ?
C8_3 C2_3 C3_3 C9_3 -2.6(4) . . . . ?
N1_3 C1_3 C4_3 C6_3 -18.4(3) . . . . ?
C2_3 C1_3 C4_3 C6_3 159.5(2) . . . . ?
N1_3 C1_3 C4_3 C5_3 -136.7(2) . . . . ?
C2_3 C1_3 C4_3 C5_3 41.2(4) . . . . ?
N1_3 C1_3 C4_3 C7_3 99.7(2) . . . . ?
C2_3 C1_3 C4_3 C7_3 -82.4(3) . . . . ?
C1_3 C2_3 C8_3 F3_3 -92.8(3) . . . . ?
C3_3 C2_3 C8_3 F3_3 91.3(3) . . . . ?
C1_3 C2_3 C8_3 F2_3 146.6(2) . . . . ?
C3_3 C2_3 C8_3 F2_3 -29.2(4) . . . . ?
C1_3 C2_3 C8_3 F1_3 29.1(4) . . . . ?
C3_3 C2_3 C8_3 F1_3 -146.8(2) . . . . ?
N2_3 C3_3 C9_3 C12_3 21.0(2) . . . . ?
C2_3 C3_3 C9_3 C12_3 -161.8(2) . . . . ?
N2_3 C3_3 C9_3 C11_3 139.31(17) . . . . ?
C2_3 C3_3 C9_3 C11_3 -43.5(3) . . . . ?
N2_3 C3_3 C9_3 C10_3 -97.36(19) . . . . ?
C2_3 C3_3 C9_3 C10_3 79.8(3) . . . . ?
N4_3 N3_3 C13_3 C14_3 0.08(17) . . . . ?
Cu2_3 N3_3 C13_3 C14_3 -160.19(13) . . . . ?
N4_3 N3_3 C13_3 C16_3 -176.56(14) . . . . ?
Cu2_3 N3_3 C13_3 C16_3 23.2(2) . . . . ?
N3_3 C13_3 C14_3 C15_3 0.37(17) . . . . ?
C16_3 C13_3 C14_3 C15_3 176.43(17) . . . . ?
N3_3 C13_3 C14_3 C20_3 176.90(15) . . . . ?
C16_3 C13_3 C14_3 C20_3 -7.0(3) . . . . ?
N3_3 N4_3 C15_3 C14_3 0.77(17) . . . . ?
Cu3_3 N4_3 C15_3 C14_3 -169.79(12) . . . . ?
N3_3 N4_3 C15_3 C21_3 -178.82(13) . . . . ?
Cu3_3 N4_3 C15_3 C21_3 10.6(2) . . . . ?
C13_3 C14_3 C15_3 N4_3 -0.70(17) . . . . ?
C20_3 C14_3 C15_3 N4_3 -177.10(16) . . . . ?
C13_3 C14_3 C15_3 C21_3 178.82(15) . . . . ?
C20_3 C14_3 C15_3 C21_3 2.4(3) . . . . ?
N3_3 C13_3 C16_3 C19_3 -20.3(2) . . . . ?
C14_3 C13_3 C16_3 C19_3 164.05(19) . . . . ?
N3_3 C13_3 C16_3 C18_3 98.38(19) . . . . ?
C14_3 C13_3 C16_3 C18_3 -77.3(2) . . . . ?
N3_3 C13_3 C16_3 C17_3 -139.03(17) . . . . ?
C14_3 C13_3 C16_3 C17_3 45.3(3) . . . . ?
C15_3 C14_3 C20_3 F5_3 99.1(2) . . . . ?
C13_3 C14_3 C20_3 F5_3 -76.7(2) . . . . ?
C15_3 C14_3 C20_3 F4_3 -139.79(17) . . . . ?
C13_3 C14_3 C20_3 F4_3 44.5(2) . . . . ?
C15_3 C14_3 C20_3 F6_3 -21.3(3) . . . . ?
C13_3 C14_3 C20_3 F6_3 162.90(16) . . . . ?
N4_3 C15_3 C21_3 C23_3 122.94(16) . . . . ?
C14_3 C15_3 C21_3 C23_3 -56.5(2) . . . . ?
N4_3 C15_3 C21_3 C24_3 6.4(2) . . . . ?
C14_3 C15_3 C21_3 C24_3 -173.09(17) . . . . ?
N4_3 C15_3 C21_3 C22_3 -111.85(17) . . . . ?
C14_3 C15_3 C21_3 C22_3 68.7(2) . . . . ?
N6_3 N5_3 C25_3 C26_3 -2.08(17) . . . . ?
Cu3_3 N5_3 C25_3 C26_3 160.44(13) . . . . ?
N6_3 N5_3 C25_3 C28_3 174.87(14) . . . . ?
Cu3_3 N5_3 C25_3 C28_3 -22.6(2) . . . . ?
N5_3 C25_3 C26_3 C27_3 2.58(18) . . . . ?
C28_3 C25_3 C26_3 C27_3 -173.78(17) . . . . ?
N5_3 C25_3 C26_3 C32_3 -174.76(16) . . . . ?
C28_3 C25_3 C26_3 C32_3 8.9(3) . . . . ?
N5_3 N6_3 C27_3 C26_3 0.90(18) . . . . ?
Cu4_3 N6_3 C27_3 C26_3 173.50(14) . . . . ?
N5_3 N6_3 C27_3 C33_3 -178.65(16) . . . . ?
Cu4_3 N6_3 C27_3 C33_3 -6.1(3) . . . . ?
C25_3 C26_3 C27_3 N6_3 -2.14(18) . . . . ?
C32_3 C26_3 C27_3 N6_3 175.15(16) . . . . ?
C25_3 C26_3 C27_3 C33_3 177.34(19) . . . . ?
C32_3 C26_3 C27_3 C33_3 -5.4(3) . . . . ?
N5_3 C25_3 C28_3 C30_3 100.94(19) . . . . ?
C26_3 C25_3 C28_3 C30_3 -83.1(2) . . . . ?
N5_3 C25_3 C28_3 C29_3 -135.49(16) . . . . ?
C26_3 C25_3 C28_3 C29_3 40.5(3) . . . . ?
N5_3 C25_3 C28_3 C31_3 -18.2(2) . . . . ?
C26_3 C25_3 C28_3 C31_3 157.76(18) . . . . ?
C25_3 C26_3 C32_3 F8_3 148.50(17) . . . . ?
C27_3 C26_3 C32_3 F8_3 -28.3(3) . . . . ?
C25_3 C26_3 C32_3 F7_3 29.2(3) . . . . ?
C27_3 C26_3 C32_3 F7_3 -147.58(17) . . . . ?
C25_3 C26_3 C32_3 F9_3 -90.3(2) . . . . ?
C27_3 C26_3 C32_3 F9_3 92.9(2) . . . . ?
N6_3 C27_3 C33_3 C36_3 17.7(3) . . . . ?
C26_3 C27_3 C33_3 C36_3 -161.7(2) . . . . ?
N6_3 C27_3 C33_3 C34_3 -102.3(2) . . . . ?
C26_3 C27_3 C33_3 C34_3 78.3(3) . . . . ?
N6_3 C27_3 C33_3 C35_3 135.13(19) . . . . ?
C26_3 C27_3 C33_3 C35_3 -44.3(3) . . . . ?
N8_3 N7_3 C37_3 C38_3 -0.97(15) . . . . ?
Cu4_3 N7_3 C37_3 C38_3 -166.94(12) . . . . ?
N8_3 N7_3 C37_3 C40_3 178.91(12) . . . . ?
Cu4_3 N7_3 C37_3 C40_3 12.9(2) . . . . ?
N7_3 C37_3 C38_3 C39_3 1.81(15) . . . . ?
C40_3 C37_3 C38_3 C39_3 -178.06(14) . . . . ?
N7_3 C37_3 C38_3 C44_3 -178.74(15) . . . . ?
C40_3 C37_3 C38_3 C44_3 1.4(3) . . . . ?
N7_3 N8_3 C39_3 C38_3 1.44(15) . . . . ?
Cu1_3 N8_3 C39_3 C38_3 -161.63(12) . . . . ?
N7_3 N8_3 C39_3 C45_3 -178.34(12) . . . . ?
Cu1_3 N8_3 C39_3 C45_3 18.6(2) . . . . ?
C37_3 C38_3 C39_3 N8_3 -1.98(15) . . . . ?
C44_3 C38_3 C39_3 N8_3 178.55(15) . . . . ?
C37_3 C38_3 C39_3 C45_3 177.75(14) . . . . ?
C44_3 C38_3 C39_3 C45_3 -1.7(3) . . . . ?
N7_3 C37_3 C40_3 C41_3 -128.24(15) . . . . ?
C38_3 C37_3 C40_3 C41_3 51.6(2) . . . . ?
N7_3 C37_3 C40_3 C43_3 108.45(17) . . . . ?
C38_3 C37_3 C40_3 C43_3 -71.7(2) . . . . ?
N7_3 C37_3 C40_3 C42_3 -10.1(2) . . . . ?
C38_3 C37_3 C40_3 C42_3 169.70(18) . . . . ?
C37_3 C38_3 C44_3 F12_3 27.5(3) . . . . ?
C39_3 C38_3 C44_3 F12_3 -153.13(16) . . . . ?
C37_3 C38_3 C44_3 F11_3 -93.5(2) . . . . ?
C39_3 C38_3 C44_3 F11_3 85.9(2) . . . . ?
C37_3 C38_3 C44_3 F10_3 145.92(15) . . . . ?
C39_3 C38_3 C44_3 F10_3 -34.7(2) . . . . ?
N8_3 C39_3 C45_3 C46_3 19.51(19) . . . . ?
C38_3 C39_3 C45_3 C46_3 -160.20(16) . . . . ?
N8_3 C39_3 C45_3 C47_3 -99.36(16) . . . . ?
C38_3 C39_3 C45_3 C47_3 80.93(19) . . . . ?
N8_3 C39_3 C45_3 C48_3 137.14(15) . . . . ?
C38_3 C39_3 C45_3 C48_3 -42.6(2) . . . . ?
Cu2_4 Cu1_4 N1_4 C1_4 174.28(19) . . . . ?
Cu4_4 Cu1_4 N1_4 C1_4 85.60(17) . . . . ?
Cu2_4 Cu1_4 N1_4 N2_4 12.05(10) . . . . ?
Cu4_4 Cu1_4 N1_4 N2_4 -76.63(12) . . . . ?
C1_4 N1_4 N2_4 C3_4 -0.12(19) . . . . ?
Cu1_4 N1_4 N2_4 C3_4 166.51(11) . . . . ?
C1_4 N1_4 N2_4 Cu2_4 175.51(11) . . . . ?
Cu1_4 N1_4 N2_4 Cu2_4 -17.86(14) . . . . ?
N3_4 Cu2_4 N2_4 C3_4 172.9(2) . . . . ?
Cu1_4 Cu2_4 N2_4 C3_4 -175.0(2) . . . . ?
Cu3_4 Cu2_4 N2_4 C3_4 -108.10(18) . . . . ?
N3_4 Cu2_4 N2_4 N1_4 -0.7(4) . . . . ?
Cu1_4 Cu2_4 N2_4 N1_4 11.48(9) . . . . ?
Cu3_4 Cu2_4 N2_4 N1_4 78.37(11) . . . . ?
N2_4 Cu2_4 N3_4 C13_4 -96.0(3) . . . . ?
Cu1_4 Cu2_4 N3_4 C13_4 -107.44(15) . . . . ?
Cu3_4 Cu2_4 N3_4 C13_4 -179.54(16) . . . . ?
N2_4 Cu2_4 N3_4 N4_4 68.3(3) . . . . ?
Cu1_4 Cu2_4 N3_4 N4_4 56.83(9) . . . . ?
Cu3_4 Cu2_4 N3_4 N4_4 -15.28(8) . . . . ?
C13_4 N3_4 N4_4 C15_4 0.32(16) . . . . ?
Cu2_4 N3_4 N4_4 C15_4 -168.56(9) . . . . ?
C13_4 N3_4 N4_4 Cu3_4 -167.63(9) . . . . ?
Cu2_4 N3_4 N4_4 Cu3_4 23.49(11) . . . . ?
Cu4_4 Cu3_4 N4_4 C15_4 97.05(14) . . . . ?
Cu2_4 Cu3_4 N4_4 C15_4 -178.78(16) . . . . ?
Cu4_4 Cu3_4 N4_4 N3_4 -99.61(9) . . . . ?
Cu2_4 Cu3_4 N4_4 N3_4 -15.44(8) . . . . ?
Cu4_4 Cu3_4 N5_4 C25_4 171.17(17) . . . . ?
Cu2_4 Cu3_4 N5_4 C25_4 82.35(15) . . . . ?
Cu4_4 Cu3_4 N5_4 N6_4 13.89(9) . . . . ?
Cu2_4 Cu3_4 N5_4 N6_4 -74.93(11) . . . . ?
C25_4 N5_4 N6_4 C27_4 -0.79(17) . . . . ?
Cu3_4 N5_4 N6_4 C27_4 162.09(10) . . . . ?
C25_4 N5_4 N6_4 Cu4_4 176.42(10) . . . . ?
Cu3_4 N5_4 N6_4 Cu4_4 -20.71(13) . . . . ?
N7_4 Cu4_4 N6_4 C27_4 -176.9(2) . . . . ?
Cu3_4 Cu4_4 N6_4 C27_4 -170.73(19) . . . . ?
Cu1_4 Cu4_4 N6_4 C27_4 -102.40(17) . . . . ?
N7_4 Cu4_4 N6_4 N5_4 7.3(4) . . . . ?
Cu3_4 Cu4_4 N6_4 N5_4 13.45(8) . . . . ?
Cu1_4 Cu4_4 N6_4 N5_4 81.79(10) . . . . ?
N6_4 Cu4_4 N7_4 C37_4 -97.4(3) . . . . ?
Cu3_4 Cu4_4 N7_4 C37_4 -103.19(16) . . . . ?
Cu1_4 Cu4_4 N7_4 C37_4 -176.49(18) . . . . ?
N6_4 Cu4_4 N7_4 N8_4 64.8(3) . . . . ?
Cu3_4 Cu4_4 N7_4 N8_4 59.04(10) . . . . ?
Cu1_4 Cu4_4 N7_4 N8_4 -14.26(8) . . . . ?
C37_4 N7_4 N8_4 C39_4 0.38(17) . . . . ?
Cu4_4 N7_4 N8_4 C39_4 -167.13(10) . . . . ?
C37_4 N7_4 N8_4 Cu1_4 -170.72(10) . . . . ?
Cu4_4 N7_4 N8_4 Cu1_4 21.77(12) . . . . ?
Cu2_4 Cu1_4 N8_4 C39_4 93.21(16) . . . . ?
Cu4_4 Cu1_4 N8_4 C39_4 177.94(17) . . . . ?
Cu2_4 Cu1_4 N8_4 N7_4 -99.13(10) . . . . ?
Cu4_4 Cu1_4 N8_4 N7_4 -14.40(8) . . . . ?
N2_4 N1_4 C1_4 C2_4 1.50(19) . . . . ?
Cu1_4 N1_4 C1_4 C2_4 -161.35(14) . . . . ?
N2_4 N1_4 C1_4 C4_4 -175.83(15) . . . . ?
Cu1_4 N1_4 C1_4 C4_4 21.3(3) . . . . ?
N1_4 C1_4 C2_4 C3_4 -2.25(19) . . . . ?
C4_4 C1_4 C2_4 C3_4 174.59(19) . . . . ?
N1_4 C1_4 C2_4 C8_4 175.72(17) . . . . ?
C4_4 C1_4 C2_4 C8_4 -7.4(3) . . . . ?
N1_4 N2_4 C3_4 C2_4 -1.30(18) . . . . ?
Cu2_4 N2_4 C3_4 C2_4 -174.87(14) . . . . ?
N1_4 N2_4 C3_4 C9_4 -179.68(16) . . . . ?
Cu2_4 N2_4 C3_4 C9_4 6.8(3) . . . . ?
C1_4 C2_4 C3_4 N2_4 2.19(19) . . . . ?
C8_4 C2_4 C3_4 N2_4 -175.74(17) . . . . ?
C1_4 C2_4 C3_4 C9_4 -179.70(19) . . . . ?
C8_4 C2_4 C3_4 C9_4 2.4(3) . . . . ?
N1_4 C1_4 C4_4 C7_4 -99.7(2) . . . . ?
C2_4 C1_4 C4_4 C7_4 83.8(3) . . . . ?
N1_4 C1_4 C4_4 C5_4 134.80(19) . . . . ?
C2_4 C1_4 C4_4 C5_4 -41.7(3) . . . . ?
N1_4 C1_4 C4_4 C6_4 20.3(3) . . . . ?
C2_4 C1_4 C4_4 C6_4 -156.2(2) . . . . ?
C1_4 C2_4 C8_4 F3_4 90.9(2) . . . . ?
C3_4 C2_4 C8_4 F3_4 -91.5(2) . . . . ?
C1_4 C2_4 C8_4 F2_4 -146.59(19) . . . . ?
C3_4 C2_4 C8_4 F2_4 31.0(3) . . . . ?
C1_4 C2_4 C8_4 F1_4 -29.2(3) . . . . ?
C3_4 C2_4 C8_4 F1_4 148.35(18) . . . . ?
N2_4 C3_4 C9_4 C11_4 -138.5(2) . . . . ?
C2_4 C3_4 C9_4 C11_4 43.6(3) . . . . ?
N2_4 C3_4 C9_4 C12_4 -17.2(3) . . . . ?
C2_4 C3_4 C9_4 C12_4 164.9(2) . . . . ?
N2_4 C3_4 C9_4 C10_4 99.7(2) . . . . ?
C2_4 C3_4 C9_4 C10_4 -78.2(2) . . . . ?
N4_4 N3_4 C13_4 C14_4 0.78(15) . . . . ?
Cu2_4 N3_4 C13_4 C14_4 165.32(12) . . . . ?
N4_4 N3_4 C13_4 C16_4 -179.60(12) . . . . ?
Cu2_4 N3_4 C13_4 C16_4 -15.1(2) . . . . ?
N3_4 C13_4 C14_4 C15_4 -1.53(16) . . . . ?
C16_4 C13_4 C14_4 C15_4 178.91(15) . . . . ?
N3_4 C13_4 C14_4 C20_4 -179.76(15) . . . . ?
C16_4 C13_4 C14_4 C20_4 0.7(3) . . . . ?
N3_4 N4_4 C15_4 C14_4 -1.29(15) . . . . ?
Cu3_4 N4_4 C15_4 C14_4 162.37(12) . . . . ?
N3_4 N4_4 C15_4 C21_4 179.60(12) . . . . ?
Cu3_4 N4_4 C15_4 C21_4 -16.7(2) . . . . ?
C13_4 C14_4 C15_4 N4_4 1.72(16) . . . . ?
C20_4 C14_4 C15_4 N4_4 -179.99(15) . . . . ?
C13_4 C14_4 C15_4 C21_4 -179.33(14) . . . . ?
C20_4 C14_4 C15_4 C21_4 -1.0(3) . . . . ?
N3_4 C13_4 C16_4 C19_4 7.9(2) . . . . ?
C14_4 C13_4 C16_4 C19_4 -172.60(19) . . . . ?
N3_4 C13_4 C16_4 C17_4 126.60(16) . . . . ?
C14_4 C13_4 C16_4 C17_4 -53.9(2) . . . . ?
N3_4 C13_4 C16_4 C18_4 -110.32(17) . . . . ?
C14_4 C13_4 C16_4 C18_4 69.2(2) . . . . ?
C13_4 C14_4 C20_4 F4_4 -24.5(3) . . . . ?
C15_4 C14_4 C20_4 F4_4 157.57(17) . . . . ?
C13_4 C14_4 C20_4 F5_4 97.4(2) . . . . ?
C15_4 C14_4 C20_4 F5_4 -80.5(2) . . . . ?
C13_4 C14_4 C20_4 F6_4 -142.25(16) . . . . ?
C15_4 C14_4 C20_4 F6_4 39.8(2) . . . . ?
N4_4 C15_4 C21_4 C22_4 98.12(16) . . . . ?
C14_4 C15_4 C21_4 C22_4 -80.7(2) . . . . ?
N4_4 C15_4 C21_4 C24_4 -20.7(2) . . . . ?
C14_4 C15_4 C21_4 C24_4 160.47(17) . . . . ?
N4_4 C15_4 C21_4 C23_4 -138.20(15) . . . . ?
C14_4 C15_4 C21_4 C23_4 42.9(2) . . . . ?
N6_4 N5_4 C25_4 C26_4 1.73(17) . . . . ?
Cu3_4 N5_4 C25_4 C26_4 -156.12(12) . . . . ?
N6_4 N5_4 C25_4 C28_4 -176.66(14) . . . . ?
Cu3_4 N5_4 C25_4 C28_4 25.5(2) . . . . ?
N5_4 C25_4 C26_4 C27_4 -2.00(17) . . . . ?
C28_4 C25_4 C26_4 C27_4 176.09(17) . . . . ?
N5_4 C25_4 C26_4 C32_4 176.77(16) . . . . ?
C28_4 C25_4 C26_4 C32_4 -5.1(3) . . . . ?
N5_4 N6_4 C27_4 C26_4 -0.51(17) . . . . ?
Cu4_4 N6_4 C27_4 C26_4 -176.37(14) . . . . ?
N5_4 N6_4 C27_4 C33_4 -179.25(13) . . . . ?
Cu4_4 N6_4 C27_4 C33_4 4.9(3) . . . . ?
C25_4 C26_4 C27_4 N6_4 1.53(17) . . . . ?
C32_4 C26_4 C27_4 N6_4 -177.20(16) . . . . ?
C25_4 C26_4 C27_4 C33_4 -179.96(16) . . . . ?
C32_4 C26_4 C27_4 C33_4 1.3(3) . . . . ?
N5_4 C25_4 C28_4 C30_4 -100.37(19) . . . . ?
C26_4 C25_4 C28_4 C30_4 81.7(2) . . . . ?
N5_4 C25_4 C28_4 C31_4 18.7(2) . . . . ?
C26_4 C25_4 C28_4 C31_4 -159.18(19) . . . . ?
N5_4 C25_4 C28_4 C29_4 135.92(18) . . . . ?
C26_4 C25_4 C28_4 C29_4 -42.0(3) . . . . ?
C27_4 C26_4 C32_4 F9_4 -91.6(2) . . . . ?
C25_4 C26_4 C32_4 F9_4 89.9(2) . . . . ?
C27_4 C26_4 C32_4 F7_4 146.99(18) . . . . ?
C25_4 C26_4 C32_4 F7_4 -31.5(3) . . . . ?
C27_4 C26_4 C32_4 F8_4 28.8(3) . . . . ?
C25_4 C26_4 C32_4 F8_4 -149.71(17) . . . . ?
N6_4 C27_4 C33_4 C34_4 100.46(18) . . . . ?
C26_4 C27_4 C33_4 C34_4 -77.9(2) . . . . ?
N6_4 C27_4 C33_4 C35_4 -136.36(16) . . . . ?
C26_4 C27_4 C33_4 C35_4 45.3(2) . . . . ?
N6_4 C27_4 C33_4 C36_4 -18.2(2) . . . . ?
C26_4 C27_4 C33_4 C36_4 163.41(17) . . . . ?
N8_4 N7_4 C37_4 C38_4 0.04(18) . . . . ?
Cu4_4 N7_4 C37_4 C38_4 162.59(13) . . . . ?
N8_4 N7_4 C37_4 C40_4 177.60(14) . . . . ?
Cu4_4 N7_4 C37_4 C40_4 -19.9(3) . . . . ?
N7_4 C37_4 C38_4 C39_4 -0.42(18) . . . . ?
C40_4 C37_4 C38_4 C39_4 -177.57(18) . . . . ?
N7_4 C37_4 C38_4 C44_4 -178.70(17) . . . . ?
C40_4 C37_4 C38_4 C44_4 4.2(3) . . . . ?
N7_4 N8_4 C39_4 C38_4 -0.64(17) . . . . ?
Cu1_4 N8_4 C39_4 C38_4 167.24(12) . . . . ?
N7_4 N8_4 C39_4 C45_4 178.73(13) . . . . ?
Cu1_4 N8_4 C39_4 C45_4 -13.4(2) . . . . ?
C37_4 C38_4 C39_4 N8_4 0.65(18) . . . . ?
C44_4 C38_4 C39_4 N8_4 178.90(18) . . . . ?
C37_4 C38_4 C39_4 C45_4 -178.60(16) . . . . ?
C44_4 C38_4 C39_4 C45_4 -0.4(3) . . . . ?
N7_4 C37_4 C40_4 C41_4 19.4(3) . . . . ?
C38_4 C37_4 C40_4 C41_4 -163.8(2) . . . . ?
N7_4 C37_4 C40_4 C42_4 -101.6(2) . . . . ?
C38_4 C37_4 C40_4 C42_4 75.2(3) . . . . ?
N7_4 C37_4 C40_4 C43_4 137.02(19) . . . . ?
C38_4 C37_4 C40_4 C43_4 -46.1(3) . . . . ?
C39_4 C38_4 C44_4 F10_4 139.8(2) . . . . ?
C37_4 C38_4 C44_4 F10_4 -42.3(3) . . . . ?
C39_4 C38_4 C44_4 F11_4 -96.9(2) . . . . ?
C37_4 C38_4 C44_4 F11_4 81.0(3) . . . . ?
C39_4 C38_4 C44_4 F12_4 21.3(3) . . . . ?
C37_4 C38_4 C44_4 F12_4 -160.80(19) . . . . ?
N8_4 C39_4 C45_4 C46_4 -7.3(2) . . . . ?
C38_4 C39_4 C45_4 C46_4 171.86(19) . . . . ?
N8_4 C39_4 C45_4 C47_4 -123.28(19) . . . . ?
C38_4 C39_4 C45_4 C47_4 55.9(2) . . . . ?
N8_4 C39_4 C45_4 C48_4 111.2(2) . . . . ?
C38_4 C39_4 C45_4 C48_4 -69.6(3) . . . . ?

_refine_diff_density_max         1.464
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.058


