#------------------------------------------------------------------------------
#$Date: 2021-08-19 00:58:41 +0200 (jue 19 de ago de 2021) $
#$Revision: 268130 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/80/7708085.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708085
loop_
_publ_author_name
'Takahashi, Kiyonori'
'Miyazaki, Yuji'
'Noro, Shin-ichiro'
'Nakano, Motohiro'
'Nakamura, Takayoshi'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 Dipole Fluctuation and Structural Phase Transition in Hydrogen-Bonding
 Molecular Assemblies of Mononuclear CuII Complexes with Polar
 Fluorobenzoate Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02118D
_journal_year                    2021
_chemical_formula_moiety         'C120 H90 Cu5 F20 N10 O25'
_chemical_formula_sum            'C120 H90 Cu5 F20 N10 O25'
_chemical_formula_weight         2769.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.524(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   49.8786(15)
_cell_length_b                   6.11641(18)
_cell_length_c                   40.4687(14)
_cell_measurement_reflns_used    11441
_cell_measurement_temperature    240
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.44
_cell_volume                     11636.2(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      240
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            58302
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.214
_diffrn_reflns_theta_min         3.438
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5620.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     844
_refine_ls_number_reflns         10643
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3460
_reflns_number_total             10643
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt02118d2.cif
_cod_data_source_block           crystal3_240K
_cod_original_cell_volume        11636.2(6)
_cod_database_code               7708085
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.24526(16) 0.250000 0.0416(4) Uani 1 2 d S T P . .
Cu2 Cu 0.59866(2) 0.72634(11) 0.45098(3) 0.0451(2) Uani 1 1 d . . . . .
Cu3 Cu 0.70228(2) 0.25744(12) 0.64904(2) 0.0429(3) Uani 1 1 d . . . . .
F1 F 0.66252(9) 0.2418(7) 0.24670(14) 0.138(2) Uani 1 1 d . . . . .
F2 F 0.64999(10) -0.1456(9) 0.26532(15) 0.162(2) Uani 1 1 d . . . . .
F3 F 0.76042(9) 0.6805(8) 0.44399(15) 0.160(2) Uani 1 1 d . . . . .
F4A F 0.73602(12) 0.9963(10) 0.4693(2) 0.170(4) Uani 0.693(9) 1 d . U P A 1
F4B F 0.7397(3) 0.302(3) 0.4382(6) 0.197(11) Uani 0.307(9) 1 d . . P A 2
F5 F 0.43447(11) 0.6334(11) 0.44867(19) 0.215(3) Uani 1 1 d . . . . .
F6A F 0.4611(2) 0.2488(18) 0.4661(4) 0.243(9) Uani 0.535(12) 1 d D . P B 1
F6B F 0.4580(4) 0.964(3) 0.4221(4) 0.238(9) Uiso 0.465(12) 1 d D . P B 2
F7 F 0.86595(9) 0.2648(7) 0.64857(14) 0.142(2) Uani 1 1 d . . . . .
F8 F 0.85305(11) -0.1206(9) 0.66630(16) 0.169(2) Uani 1 1 d . . . . .
F9 F 0.54197(9) 0.2059(8) 0.65918(14) 0.146(2) Uani 1 1 d . . . . .
F10 F 0.56657(13) 0.5243(11) 0.6355(2) 0.250(4) Uani 1 1 d . . . . .
O1 O 0.54074(7) 0.2553(6) 0.25952(10) 0.0481(12) Uani 1 1 d . . . . .
O2 O 0.54557(8) -0.1052(6) 0.25342(10) 0.0590(12) Uani 1 1 d . . . . .
O3 O 0.500000 0.6213(9) 0.250000 0.0572(17) Uani 1 2 d DS T P . .
H1 H 0.5147(7) 0.691(8) 0.2526(16) 0.086 Uiso 1 1 d D U . . .
O4 O 0.63934(8) 0.7237(6) 0.45864(11) 0.0540(12) Uani 1 1 d . . . . .
O5 O 0.64077(9) 0.3708(7) 0.44592(11) 0.0722(14) Uani 1 1 d . . . . .
O6 O 0.55783(8) 0.7187(6) 0.44361(10) 0.0528(12) Uani 1 1 d . . . . .
O7 O 0.55723(10) 0.3633(7) 0.45553(12) 0.0800(15) Uani 1 1 d . . . . .
O8 O 0.59858(9) 1.0940(5) 0.44975(11) 0.0651(11) Uani 1 1 d D . . . .
H2 H 0.61107(7) 1.183(4) 0.4494(2) 0.098 Uiso 1 1 d D U . . .
H5 H 0.58498(7) 1.169(5) 0.4512(2) 0.098 Uiso 1 1 d D U . . .
O9 O 0.74324(8) 0.2682(6) 0.65747(10) 0.0502(12) Uani 1 1 d . . . . .
O10 O 0.74863(9) -0.0880(7) 0.65241(11) 0.0638(13) Uani 1 1 d . . . . .
O11 O 0.66128(8) 0.2584(6) 0.64041(10) 0.0529(12) Uani 1 1 d . . . . .
O12 O 0.66029(9) -0.0945(7) 0.65276(11) 0.0657(13) Uani 1 1 d . . . . .
O13 O 0.70272(8) 0.6291(6) 0.64853(10) 0.0597(12) Uani 1 1 d D . . . .
H6 H 0.69147(7) 0.715(5) 0.65389(19) 0.090 Uiso 1 1 d D U . . .
H13 H 0.71683(7) 0.714(5) 0.64976(19) 0.090 Uiso 1 1 d D U . . .
N1 N 0.50527(9) 0.2037(8) 0.30154(12) 0.0422(13) Uani 1 1 d . . . . .
N2 N 0.59101(9) 0.6890(9) 0.39938(12) 0.0454(13) Uani 1 1 d . . . . .
N3 N 0.60665(10) 0.7085(8) 0.50322(13) 0.0469(14) Uani 1 1 d . . . . .
N4 N 0.69586(9) 0.2251(8) 0.59727(12) 0.0422(13) Uani 1 1 d . . . . .
N5 N 0.70872(9) 0.2186(8) 0.70060(13) 0.0419(13) Uani 1 1 d . . . . .
C1 C 0.55461(13) 0.0862(11) 0.25587(16) 0.0430(16) Uani 1 1 d . . . . .
C2 C 0.58382(13) 0.1338(10) 0.25481(16) 0.0495(17) Uani 1 1 d . . . . .
C3 C 0.59192(14) 0.3299(11) 0.24739(18) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.578863 0.444956 0.244705 0.092 Uiso 1 1 calc R U . . .
C4 C 0.61750(16) 0.3811(12) 0.2433(2) 0.093(3) Uani 1 1 d . . . . .
H4 H 0.621640 0.521506 0.236832 0.112 Uiso 1 1 calc R U . . .
C5 C 0.63651(17) 0.2109(14) 0.2493(2) 0.085(3) Uani 1 1 d . . . . .
C6 C 0.62974(15) 0.0129(13) 0.2584(2) 0.079(2) Uani 1 1 d . . . . .
C7 C 0.60333(14) -0.0304(11) 0.26048(17) 0.075(2) Uani 1 1 d . . . . .
H7 H 0.598734 -0.172225 0.265760 0.090 Uiso 1 1 calc R U . . .
C8 C 0.49616(12) 0.3596(10) 0.31866(18) 0.0542(18) Uani 1 1 d . . . . .
H8 H 0.486795 0.482504 0.306075 0.065 Uiso 1 1 calc R U . . .
C9 C 0.50008(14) 0.3461(11) 0.35457(19) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.493227 0.456049 0.365890 0.079 Uiso 1 1 calc R U . . .
C10 C 0.51389(14) 0.1718(12) 0.37222(18) 0.0634(19) Uani 1 1 d . . . . .
H10 H 0.517233 0.160080 0.396434 0.076 Uiso 1 1 calc R U . . .
C11 C 0.52331(13) 0.0080(11) 0.35496(19) 0.0606(19) Uani 1 1 d . . . . .
H11 H 0.532669 -0.116360 0.367049 0.073 Uiso 1 1 calc R U . . .
C12 C 0.51853(12) 0.0333(10) 0.31969(18) 0.0539(18) Uani 1 1 d . . . . .
H12 H 0.525044 -0.076299 0.307949 0.065 Uiso 1 1 calc R U . . .
C13 C 0.65096(14) 0.5542(12) 0.45130(16) 0.0508(19) Uani 1 1 d . . . . .
C14 C 0.68051(13) 0.5929(10) 0.44991(17) 0.0540(17) Uani 1 1 d . U . . .
C15 C 0.69424(14) 0.7881(12) 0.4583(2) 0.091(2) Uani 1 1 d . U . . .
H15 H 0.685356 0.906702 0.465221 0.109 Uiso 1 1 calc R U . . .
C16 C 0.72081(15) 0.8105(14) 0.4566(2) 0.111(2) Uani 1 1 d . U . . .
H16B H 0.730384 0.943997 0.463508 0.133 Uiso 0.307(9) 1 calc R U P A 2
C17 C 0.73408(18) 0.6481(16) 0.4454(2) 0.105(2) Uani 1 1 d . U . . .
C18 C 0.72158(16) 0.4578(14) 0.4378(2) 0.093(2) Uani 1 1 d . U . . .
H18A H 0.731093 0.342749 0.430951 0.112 Uiso 0.693(9) 1 calc R U P A 1
C19 C 0.69436(14) 0.4211(11) 0.43953(18) 0.077(2) Uani 1 1 d . U . . .
H19 H 0.685594 0.283615 0.433843 0.093 Uiso 1 1 calc R U . . .
C20 C 0.54597(14) 0.5450(12) 0.44925(16) 0.0513(18) Uani 1 1 d . . . . .
C21 C 0.51628(17) 0.5570(13) 0.4493(2) 0.081(2) Uani 1 1 d . U . . .
C22 F 0.50217(14) 0.7591(11) 0.44114(19) 0.204(2) Uani 1 1 d . U . . .
H22 H 0.511556 0.878127 0.435170 0.244 Uiso 1 1 calc R U . . .
C23 C 0.4717(2) 0.790(2) 0.4418(3) 0.168(3) Uani 1 1 d D U . . .
H23A H 0.462031 0.924380 0.437768 0.201 Uiso 0.535(12) 1 calc R U P B 1
C24 C 0.46146(19) 0.616(2) 0.4482(3) 0.134(3) Uani 1 1 d . U . . .
C25 C 0.47355(19) 0.4167(17) 0.4562(3) 0.120(3) Uani 1 1 d D U . . .
H25B H 0.463394 0.298319 0.461019 0.144 Uiso 0.465(12) 1 calc R U P B 2
C26 C 0.50196(17) 0.3921(15) 0.4572(2) 0.099(2) Uani 1 1 d . U . . .
H26 H 0.511029 0.256282 0.463672 0.14(3) Uiso 1 1 calc R . . . .
C27 C 0.59854(12) 0.8392(10) 0.38041(19) 0.0565(19) Uani 1 1 d . . . . .
H27 H 0.608422 0.963745 0.391775 0.068 Uiso 1 1 calc R U . . .
C28 C 0.59246(14) 0.8194(12) 0.34485(18) 0.0614(19) Uani 1 1 d . . . . .
H28 H 0.597768 0.931542 0.332407 0.074 Uiso 1 1 calc R U . . .
C29 C 0.57875(13) 0.6385(12) 0.32733(17) 0.064(2) Uani 1 1 d . . . . .
H29 H 0.574624 0.623138 0.303023 0.076 Uiso 1 1 calc R U . . .
C30 C 0.57122(13) 0.4790(11) 0.34679(19) 0.0613(19) Uani 1 1 d . . . . .
H30 H 0.561833 0.351470 0.335929 0.074 Uiso 1 1 calc R U . . .
C31 C 0.57766(12) 0.5097(10) 0.38239(17) 0.0513(17) Uani 1 1 d . . . . .
H31 H 0.572472 0.400181 0.395398 0.062 Uiso 1 1 calc R U . . .
C32 C 0.59793(13) 0.8657(10) 0.5200(2) 0.0592(19) Uani 1 1 d . . . . .
H32 H 0.586895 0.980560 0.506882 0.071 Uiso 1 1 calc R U . . .
C33 C 0.60448(15) 0.8667(12) 0.5563(2) 0.069(2) Uani 1 1 d . . . . .
H33 H 0.597938 0.979842 0.567362 0.083 Uiso 1 1 calc R U . . .
C34 C 0.62034(15) 0.7032(14) 0.57517(19) 0.069(2) Uani 1 1 d . . . . .
H34 H 0.625575 0.703217 0.599749 0.083 Uiso 1 1 calc R U . . .
C35 C 0.62878(13) 0.5370(12) 0.5584(2) 0.067(2) Uani 1 1 d . . . . .
H35 H 0.639248 0.418296 0.571017 0.080 Uiso 1 1 calc R U . . .
C36 C 0.62160(13) 0.5471(10) 0.52240(19) 0.0576(19) Uani 1 1 d . . . . .
H36 H 0.627652 0.433330 0.510940 0.069 Uiso 1 1 calc R U . . .
C37 C 0.75708(14) 0.1006(12) 0.65465(16) 0.0519(18) Uani 1 1 d . . . . .
C38 C 0.78620(13) 0.1465(11) 0.65386(15) 0.0506(17) Uani 1 1 d . . . . .
C39 C 0.79427(15) 0.3514(12) 0.64638(19) 0.087(2) Uani 1 1 d . . . . .
H39 H 0.781065 0.466023 0.642965 0.104 Uiso 1 1 calc R U . . .
C40 C 0.82128(19) 0.4001(17) 0.6435(3) 0.141(4) Uani 1 1 d . . . . .
H40 H 0.825924 0.540856 0.637827 0.169 Uiso 1 1 calc R U . . .
C41 C 0.83905(19) 0.2396(17) 0.6492(3) 0.108(3) Uani 1 1 d . . . . .
C42 C 0.83314(17) 0.0365(15) 0.6573(2) 0.094(3) Uani 1 1 d . . . . .
C43 C 0.80623(14) -0.0143(11) 0.65988(17) 0.075(2) Uani 1 1 d . . . . .
H43 H 0.802212 -0.156668 0.665643 0.090 Uiso 1 1 calc R U . . .
C44 C 0.64965(14) 0.0884(12) 0.64804(17) 0.0533(19) Uani 1 1 d . . . . .
C45 C 0.62061(13) 0.1236(12) 0.65063(16) 0.0506(17) Uani 1 1 d . . . . .
C46 C 0.60765(16) 0.3107(14) 0.6433(2) 0.101(3) Uani 1 1 d . . . . .
H46 H 0.616064 0.429364 0.635738 0.13(3) Uiso 1 1 calc R . . . .
C47 C 0.5814(2) 0.3310(15) 0.6470(3) 0.128(4) Uani 1 1 d . . . . .
C48 C 0.56788(17) 0.1713(17) 0.6566(2) 0.097(3) Uani 1 1 d . . . . .
C49 C 0.57940(19) -0.0312(15) 0.6641(2) 0.118(3) Uani 1 1 d . . . . .
H49 H 0.570406 -0.148984 0.671049 0.141 Uiso 1 1 calc R U . . .
C50 C 0.60686(18) -0.0444(11) 0.6602(2) 0.099(3) Uani 1 1 d . . . . .
H50 H 0.616173 -0.180355 0.664693 0.118 Uiso 1 1 calc R U . . .
C51 C 0.70532(13) 0.3780(10) 0.57960(19) 0.0560(19) Uani 1 1 d . . . . .
H51 H 0.716326 0.494990 0.592098 0.067 Uiso 1 1 calc R U . . .
C52 C 0.69934(14) 0.3672(12) 0.5442(2) 0.068(2) Uani 1 1 d . . . . .
H52 H 0.705843 0.477562 0.532599 0.082 Uiso 1 1 calc R U . . .
C53 C 0.68392(15) 0.1962(13) 0.52558(18) 0.067(2) Uani 1 1 d . . . . .
H53 H 0.679485 0.188847 0.501135 0.081 Uiso 1 1 calc R U . . .
C54 C 0.67493(13) 0.0341(11) 0.54331(19) 0.062(2) Uani 1 1 d . . . . .
H54 H 0.664797 -0.087663 0.531247 0.074 Uiso 1 1 calc R U . . .
C55 C 0.68119(12) 0.0550(9) 0.57938(18) 0.0505(17) Uani 1 1 d . . . . .
H55 H 0.674923 -0.053812 0.591502 0.061 Uiso 1 1 calc R U . . .
C56 C 0.69988(12) 0.3691(10) 0.71898(17) 0.0534(18) Uani 1 1 d . . . . .
H56 H 0.690425 0.494639 0.707415 0.064 Uiso 1 1 calc R U . . .
C57 C 0.70430(13) 0.3443(11) 0.75427(18) 0.0595(19) Uani 1 1 d . . . . .
H57 H 0.698238 0.452379 0.766707 0.071 Uiso 1 1 calc R U . . .
C58 C 0.71777(13) 0.1582(11) 0.77101(17) 0.0559(18) Uani 1 1 d . . . . .
H58 H 0.721233 0.139397 0.795137 0.067 Uiso 1 1 calc R U . . .
C59 C 0.72604(11) 0.0017(10) 0.75249(18) 0.0510(18) Uani 1 1 d . . . . .
H59 H 0.734772 -0.127784 0.763416 0.061 Uiso 1 1 calc R U . . .
C60 C 0.72138(11) 0.0371(9) 0.71778(17) 0.0477(17) Uani 1 1 d . . . . .
H60 H 0.727300 -0.070589 0.705132 0.057 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 176.4(2) . 2_655 ?
O1 Cu1 N1 91.87(17) . . ?
O1 Cu1 N1 88.58(18) 2_655 . ?
O1 Cu1 N1 88.59(18) . 2_655 ?
O1 Cu1 N1 91.87(17) 2_655 2_655 ?
N1 Cu1 N1 165.6(3) . 2_655 ?
O1 Cu1 O3 88.2(2) . . ?
O1 Cu1 O3 88.2(2) 2_655 . ?
N1 Cu1 O3 97.2(10) . . ?
N1 Cu1 O3 97.2(10) 2_655 . ?
O4 Cu2 O6 178.11(16) . . ?
O4 Cu2 N2 89.46(18) . . ?
O6 Cu2 N2 90.71(18) . . ?
O4 Cu2 N3 90.12(19) . . ?
O6 Cu2 N3 89.39(18) . . ?
N2 Cu2 N3 170.36(19) . . ?
O4 Cu2 O8 90.3(2) . . ?
O6 Cu2 O8 91.5(2) . . ?
N2 Cu2 O8 95.3(11) . . ?
N3 Cu2 O8 94.3(11) . . ?
O11 Cu3 O9 177.89(18) . . ?
O11 Cu3 N5 88.88(18) . . ?
O9 Cu3 N5 91.58(17) . . ?
O11 Cu3 N4 91.21(17) . . ?
O9 Cu3 N4 88.78(18) . . ?
N5 Cu3 N4 167.6(2) . . ?
O11 Cu3 O13 90.5(2) . . ?
O9 Cu3 O13 87.4(2) . . ?
N5 Cu3 O13 97.4(10) . . ?
N4 Cu3 O13 95.0(10) . . ?
C1 O1 Cu1 121.5(4) . . ?
Cu1 O3 H1 121(4) . . ?
Cu1 O3 H1 121(4) . 2_655 ?
H1 O3 H1 118(8) . 2_655 ?
C13 O4 Cu2 120.1(5) . . ?
C20 O6 Cu2 121.0(5) . . ?
Cu2 O8 H2 131.3(16) . . ?
Cu2 O8 H5 122.7(17) . . ?
H2 O8 H5 106(2) . . ?
C37 O9 Cu3 121.8(5) . . ?
C44 O11 Cu3 119.1(5) . . ?
Cu3 O13 H6 127.6(18) . . ?
Cu3 O13 H13 127.6(18) . . ?
H6 O13 H13 102(2) . . ?
C12 N1 C8 117.8(6) . . ?
C12 N1 Cu1 122.7(8) . . ?
C8 N1 Cu1 119.4(8) . . ?
C27 N2 C31 117.0(6) . . ?
C27 N2 Cu2 122.0(8) . . ?
C31 N2 Cu2 120.9(9) . . ?
C36 N3 C32 117.1(6) . . ?
C36 N3 Cu2 122.0(8) . . ?
C32 N3 Cu2 120.8(8) . . ?
C55 N4 C51 118.4(6) . . ?
C55 N4 Cu3 120.4(8) . . ?
C51 N4 Cu3 121.2(8) . . ?
C56 N5 C60 117.5(6) . . ?
C56 N5 Cu3 121.5(7) . . ?
C60 N5 Cu3 121.0(9) . . ?
O2 C1 O1 125.0(6) . . ?
O2 C1 C2 120.6(6) . . ?
O1 C1 C2 114.5(5) . . ?
C3 C2 C7 116.6(7) . . ?
C3 C2 C1 123.5(6) . . ?
C7 C2 C1 119.8(6) . . ?
C2 C3 C4 126.5(7) . . ?
C2 C3 H3 116.7 . . ?
C4 C3 H3 116.7 . . ?
C5 C4 C3 114.7(7) . . ?
C5 C4 H4 122.6 . . ?
C3 C4 H4 122.6 . . ?
C6 C5 F1 119.0(8) . . ?
C6 C5 C4 120.7(8) . . ?
F1 C5 C4 120.3(8) . . ?
C5 C6 F2 117.5(7) . . ?
C5 C6 C7 121.7(7) . . ?
F2 C6 C7 120.8(8) . . ?
C2 C7 C6 119.5(7) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N1 C8 C9 122.6(9) . . ?
N1 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 117.9(10) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 118.1(9) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
N1 C12 C11 123.2(9) . . ?
N1 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
O5 C13 O4 126.6(7) . . ?
O5 C13 C14 119.3(7) . . ?
O4 C13 C14 114.0(6) . . ?
C15 C14 C19 118.5(7) . . ?
C15 C14 C13 122.9(6) . . ?
C19 C14 C13 118.7(7) . . ?
C16 C15 C14 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 122.6(9) . . ?
C15 C16 F4A 119.6(8) . . ?
C17 C16 F4A 117.6(8) . . ?
C15 C16 H16B 118.7 . . ?
C17 C16 H16B 118.7 . . ?
C18 C17 F3 121.1(9) . . ?
C18 C17 C16 118.9(9) . . ?
F3 C17 C16 119.9(8) . . ?
F4B C18 C17 111.8(12) . . ?
F4B C18 C19 124.0(11) . . ?
C17 C18 C19 121.6(8) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C14 C19 C18 118.7(7) . . ?
C14 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
O7 C20 O6 125.6(7) . . ?
O7 C20 C21 115.5(7) . . ?
O6 C20 C21 118.9(7) . . ?
C26 C21 C22 117.0(8) . . ?
C26 C21 C20 125.3(9) . . ?
C22 C21 C20 117.7(7) . . ?
C21 C22 C23 121.6(8) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 F6B 128.8(14) . . ?
C24 C23 C22 112.0(11) . . ?
F6B C23 C22 113.0(13) . . ?
C24 C23 H23A 124.0 . . ?
C22 C23 H23A 124.0 . . ?
C23 C24 C25 129.8(11) . . ?
C23 C24 F5 114.4(12) . . ?
C25 C24 F5 115.8(10) . . ?
F6A C25 C24 123.6(11) . . ?
F6A C25 C26 118.4(11) . . ?
C24 C25 C26 117.8(9) . . ?
C24 C25 H25B 121.1 . . ?
C26 C25 H25B 121.1 . . ?
C21 C26 C25 121.7(10) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N2 C27 C28 122.6(9) . . ?
N2 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C29 C28 C27 120.8(10) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 117.3(7) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 H29 121.3 . . ?
C31 C30 C29 119.1(9) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
N2 C31 C30 123.1(9) . . ?
N2 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
N3 C32 C33 122.7(9) . . ?
N3 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 118.8(10) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 119.4(7) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 118.6(10) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N3 C36 C35 123.3(9) . . ?
N3 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
O10 C37 O9 126.0(7) . . ?
O10 C37 C38 119.4(6) . . ?
O9 C37 C38 114.5(6) . . ?
C43 C38 C39 116.3(7) . . ?
C43 C38 C37 121.4(7) . . ?
C39 C38 C37 122.2(6) . . ?
C38 C39 C40 124.2(7) . . ?
C38 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
C41 C40 C39 116.1(10) . . ?
C41 C40 H40 122.0 . . ?
C39 C40 H40 122.0 . . ?
C40 C41 C42 123.6(9) . . ?
C40 C41 F7 122.3(10) . . ?
C42 C41 F7 114.1(9) . . ?
F8 C42 C41 121.7(9) . . ?
F8 C42 C43 117.2(9) . . ?
C41 C42 C43 120.8(7) . . ?
C38 C43 C42 119.0(7) . . ?
C38 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
O12 C44 O11 124.9(7) . . ?
O12 C44 C45 119.8(7) . . ?
O11 C44 C45 115.3(6) . . ?
C46 C45 C50 118.0(8) . . ?
C46 C45 C44 121.9(7) . . ?
C50 C45 C44 120.1(7) . . ?
C45 C46 C47 118.4(9) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
C48 C47 C46 124.4(9) . . ?
C48 C47 F10 117.6(10) . . ?
C46 C47 F10 117.4(10) . . ?
C47 C48 F9 120.3(10) . . ?
C47 C48 C49 121.6(9) . . ?
F9 C48 C49 118.1(9) . . ?
C48 C49 C50 112.1(8) . . ?
C48 C49 H49 124.0 . . ?
C50 C49 H49 124.0 . . ?
C45 C50 C49 125.4(7) . . ?
C45 C50 H50 117.3 . . ?
C49 C50 H50 117.3 . . ?
N4 C51 C52 121.9(9) . . ?
N4 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C51 C52 C53 120.1(10) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 118.9(7) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C53 C54 C55 118.7(9) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
N4 C55 C54 122.0(9) . . ?
N4 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
N5 C56 C57 121.9(9) . . ?
N5 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C58 C57 C56 118.9(10) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C59 C58 C57 119.8(7) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 118.5(9) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
N5 C60 C59 123.4(9) . . ?
N5 C60 H60 118.3 . . ?
C59 C60 H60 118.3 . . ?
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 O1 1.938(4) . ?
Cu1 O1 1.939(4) 2_655 ?
Cu1 N1 2.029(7) . ?
Cu1 N1 2.029(7) 2_655 ?
Cu1 O3 2.300(6) . ?
Cu2 O4 1.948(4) . ?
Cu2 O6 1.958(4) . ?
Cu2 N2 2.006(6) . ?
Cu2 N3 2.019(5) . ?
Cu2 O8 2.249(3) . ?
Cu3 O11 1.956(4) . ?
Cu3 O9 1.957(4) . ?
Cu3 N5 2.017(7) . ?
Cu3 N4 2.020(6) . ?
Cu3 O13 2.274(4) . ?
F1 C5 1.349(7) . ?
F2 C6 1.360(8) . ?
F3 C17 1.348(8) . ?
F4A C16 1.367(11) . ?
F4B C18 1.309(14) . ?
F5 C24 1.357(9) . ?
F6A C25 1.330(11) . ?
F6B C23 1.370(17) . ?
F7 C41 1.359(8) . ?
F8 C42 1.342(9) . ?
F9 C48 1.348(8) . ?
F10 C47 1.389(11) . ?
O1 C1 1.280(6) . ?
O2 C1 1.246(6) . ?
O3 H1 0.824(19) . ?
O3 H1 0.824(19) 2_655 ?
O4 C13 1.270(8) . ?
O5 C13 1.220(7) . ?
O6 C20 1.273(7) . ?
O7 C20 1.233(8) . ?
O8 H2 0.831(17) . ?
O8 H5 0.836(16) . ?
O9 C37 1.263(7) . ?
O10 C37 1.221(7) . ?
O11 C44 1.278(8) . ?
O12 C44 1.225(7) . ?
O13 H6 0.849(18) . ?
O13 H13 0.862(19) . ?
N1 C12 1.319(12) . ?
N1 C8 1.344(11) . ?
N2 C27 1.329(11) . ?
N2 C31 1.346(12) . ?
N3 C36 1.321(12) . ?
N3 C32 1.332(11) . ?
N4 C55 1.337(12) . ?
N4 C51 1.354(11) . ?
N5 C56 1.347(11) . ?
N5 C60 1.350(12) . ?
C1 C2 1.501(8) . ?
C2 C3 1.332(9) . ?
C2 C7 1.363(8) . ?
C3 C4 1.377(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.374(9) . ?
C4 H4 0.9400 . ?
C5 C6 1.342(10) . ?
C6 C7 1.373(8) . ?
C7 H7 0.9400 . ?
C8 C9 1.402(7) . ?
C8 H8 0.9400 . ?
C9 C10 1.339(13) . ?
C9 H9 0.9400 . ?
C10 C11 1.389(12) . ?
C10 H10 0.9400 . ?
C11 C12 1.375(8) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.512(8) . ?
C14 C15 1.362(9) . ?
C14 C19 1.397(9) . ?
C15 C16 1.357(8) . ?
C15 H15 0.9400 . ?
C16 C17 1.354(11) . ?
C16 H16B 0.9400 . ?
C17 C18 1.307(11) . ?
C18 C19 1.402(8) . ?
C18 H18A 0.9400 . ?
C19 H19 0.9400 . ?
C20 C21 1.483(9) . ?
C21 C26 1.335(10) . ?
C21 C22 1.406(9) . ?
C22 C23 1.538(10) . ?
C22 H22 0.9400 . ?
C23 C24 1.248(13) . ?
C23 H23A 0.9400 . ?
C24 C25 1.348(12) . ?
C25 C26 1.412(10) . ?
C25 H25B 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.373(8) . ?
C27 H27 0.9400 . ?
C28 C29 1.368(13) . ?
C28 H28 0.9400 . ?
C29 C30 1.382(12) . ?
C29 H29 0.9400 . ?
C30 C31 1.380(8) . ?
C30 H30 0.9400 . ?
C31 H31 0.9400 . ?
C32 C33 1.393(7) . ?
C32 H32 0.9400 . ?
C33 C34 1.344(13) . ?
C33 H33 0.9400 . ?
C34 C35 1.366(12) . ?
C34 H34 0.9400 . ?
C35 C36 1.379(8) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C38 1.490(8) . ?
C38 C43 1.365(8) . ?
C38 C39 1.380(10) . ?
C39 C40 1.422(10) . ?
C39 H39 0.9400 . ?
C40 C41 1.291(11) . ?
C40 H40 0.9400 . ?
C41 C42 1.343(11) . ?
C42 C43 1.415(9) . ?
C43 H43 0.9400 . ?
C44 C45 1.502(8) . ?
C45 C46 1.299(9) . ?
C45 C50 1.362(10) . ?
C46 C47 1.373(10) . ?
C46 H46 0.9400 . ?
C47 C48 1.316(11) . ?
C48 C49 1.356(11) . ?
C49 C50 1.432(10) . ?
C49 H49 0.9400 . ?
C50 H50 0.9400 . ?
C51 C52 1.364(7) . ?
C51 H51 0.9400 . ?
C52 C53 1.366(13) . ?
C52 H52 0.9400 . ?
C53 C54 1.383(12) . ?
C53 H53 0.9400 . ?
C54 C55 1.393(8) . ?
C54 H54 0.9400 . ?
C55 H55 0.9400 . ?
C56 C57 1.379(8) . ?
C56 H56 0.9400 . ?
C57 C58 1.379(12) . ?
C57 H57 0.9400 . ?
C58 C59 1.362(12) . ?
C58 H58 0.9400 . ?
C59 C60 1.362(8) . ?
C59 H59 0.9400 . ?
C60 H60 0.9400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H1 O2 . . 1_565 2.788(5) 0.82(4) 1.97(4) 170(5) no
O3 H1 O2 . 2_655 2_665 2.788(5) 0.82(4) 1.97(4) 170(5) no
O8 H2 O5 . . 1_565 2.746(6) 0.831(18) 1.917(17) 174.9(18) no
O8 H5 O7 . . 1_565 2.710(7) 0.835(16) 1.878(19) 174(2) no
O13 H6 O12 . . 1_565 2.758(6) 0.85(2) 1.930(19) 164.6(7) no
O13 H13 O10 . . 1_565 2.832(6) 0.862(19) 1.97(2) 179(2) no
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 O1 C1 O2 -15.8(9) . . . . ?
Cu1 O1 C1 C2 164.4(4) . . . . ?
O2 C1 C2 C3 160.4(6) . . . . ?
O1 C1 C2 C3 -19.8(9) . . . . ?
O2 C1 C2 C7 -17.4(9) . . . . ?
O1 C1 C2 C7 162.4(6) . . . . ?
C7 C2 C3 C4 3.3(11) . . . . ?
C1 C2 C3 C4 -174.5(7) . . . . ?
C2 C3 C4 C5 -3.4(13) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
C3 C4 C5 F1 -178.8(7) . . . . ?
F1 C5 C6 F2 1.4(12) . . . . ?
C4 C5 C6 F2 -177.5(8) . . . . ?
F1 C5 C6 C7 -178.0(7) . . . . ?
C4 C5 C6 C7 3.1(13) . . . . ?
C3 C2 C7 C6 0.1(10) . . . . ?
C1 C2 C7 C6 178.0(6) . . . . ?
C5 C6 C7 C2 -3.2(12) . . . . ?
F2 C6 C7 C2 177.4(6) . . . . ?
C12 N1 C8 C9 -0.5(9) . . . . ?
Cu1 N1 C8 C9 -177.4(5) . . . . ?
N1 C8 C9 C10 1.1(10) . . . . ?
C8 C9 C10 C11 -1.5(11) . . . . ?
C9 C10 C11 C12 1.3(10) . . . . ?
C8 N1 C12 C11 0.2(9) . . . . ?
Cu1 N1 C12 C11 177.1(5) . . . . ?
C10 C11 C12 N1 -0.7(10) . . . . ?
Cu2 O4 C13 O5 -15.3(9) . . . . ?
Cu2 O4 C13 C14 165.5(4) . . . . ?
O5 C13 C14 C15 -174.7(7) . . . . ?
O4 C13 C14 C15 4.6(10) . . . . ?
O5 C13 C14 C19 5.4(10) . . . . ?
O4 C13 C14 C19 -175.3(6) . . . . ?
C19 C14 C15 C16 -0.4(12) . . . . ?
C13 C14 C15 C16 179.7(7) . . . . ?
C14 C15 C16 C17 2.9(14) . . . . ?
C14 C15 C16 F4A -171.6(8) . . . . ?
C15 C16 C17 C18 -4.1(15) . . . . ?
F4A C16 C17 C18 170.5(9) . . . . ?
C15 C16 C17 F3 179.5(8) . . . . ?
F4A C16 C17 F3 -5.9(14) . . . . ?
F3 C17 C18 F4B 16.5(17) . . . . ?
C16 C17 C18 F4B -159.8(13) . . . . ?
F3 C17 C18 C19 179.1(7) . . . . ?
C16 C17 C18 C19 2.8(14) . . . . ?
C15 C14 C19 C18 -0.8(10) . . . . ?
C13 C14 C19 C18 179.1(6) . . . . ?
F4B C18 C19 C14 160.0(14) . . . . ?
C17 C18 C19 C14 -0.4(12) . . . . ?
Cu2 O6 C20 O7 -9.0(9) . . . . ?
Cu2 O6 C20 C21 169.5(5) . . . . ?
O7 C20 C21 C26 3.6(11) . . . . ?
O6 C20 C21 C26 -175.0(7) . . . . ?
O7 C20 C21 C22 -177.9(7) . . . . ?
O6 C20 C21 C22 3.4(11) . . . . ?
C26 C21 C22 C23 0.7(13) . . . . ?
C20 C21 C22 C23 -177.8(8) . . . . ?
C21 C22 C23 C24 -3.7(15) . . . . ?
C21 C22 C23 F6B -158.6(12) . . . . ?
F6B C23 C24 C25 154.0(16) . . . . ?
C22 C23 C24 C25 4(2) . . . . ?
F6B C23 C24 F5 -29(2) . . . . ?
C22 C23 C24 F5 -179.3(8) . . . . ?
C23 C24 C25 F6A 172.7(13) . . . . ?
F5 C24 C25 F6A -3.8(17) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
F5 C24 C25 C26 -177.9(8) . . . . ?
C22 C21 C26 C25 2.3(13) . . . . ?
C20 C21 C26 C25 -179.2(8) . . . . ?
F6A C25 C26 C21 -176.8(10) . . . . ?
C24 C25 C26 C21 -2.4(14) . . . . ?
C31 N2 C27 C28 2.0(9) . . . . ?
Cu2 N2 C27 C28 -177.4(5) . . . . ?
N2 C27 C28 C29 -1.7(10) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C28 C29 C30 C31 0.3(10) . . . . ?
C27 N2 C31 C30 -1.2(9) . . . . ?
Cu2 N2 C31 C30 178.2(5) . . . . ?
C29 C30 C31 N2 0.1(10) . . . . ?
C36 N3 C32 C33 1.4(9) . . . . ?
Cu2 N3 C32 C33 -175.9(5) . . . . ?
N3 C32 C33 C34 0.2(10) . . . . ?
C32 C33 C34 C35 -2.2(10) . . . . ?
C33 C34 C35 C36 2.5(10) . . . . ?
C32 N3 C36 C35 -1.1(9) . . . . ?
Cu2 N3 C36 C35 176.2(5) . . . . ?
C34 C35 C36 N3 -0.8(10) . . . . ?
Cu3 O9 C37 O10 -12.9(9) . . . . ?
Cu3 O9 C37 C38 166.6(4) . . . . ?
O10 C37 C38 C43 -17.4(10) . . . . ?
O9 C37 C38 C43 163.1(6) . . . . ?
O10 C37 C38 C39 161.3(6) . . . . ?
O9 C37 C38 C39 -18.2(9) . . . . ?
C43 C38 C39 C40 2.2(11) . . . . ?
C37 C38 C39 C40 -176.5(8) . . . . ?
C38 C39 C40 C41 -1.5(14) . . . . ?
C39 C40 C41 C42 0.0(16) . . . . ?
C39 C40 C41 F7 -177.5(8) . . . . ?
C40 C41 C42 F8 -173.4(10) . . . . ?
F7 C41 C42 F8 4.2(14) . . . . ?
C40 C41 C42 C43 0.7(16) . . . . ?
F7 C41 C42 C43 178.4(7) . . . . ?
C39 C38 C43 C42 -1.5(10) . . . . ?
C37 C38 C43 C42 177.3(7) . . . . ?
F8 C42 C43 C38 174.5(7) . . . . ?
C41 C42 C43 C38 0.1(13) . . . . ?
Cu3 O11 C44 O12 -18.0(9) . . . . ?
Cu3 O11 C44 C45 162.9(4) . . . . ?
O12 C44 C45 C46 -174.9(7) . . . . ?
O11 C44 C45 C46 4.3(10) . . . . ?
O12 C44 C45 C50 3.9(10) . . . . ?
O11 C44 C45 C50 -176.9(6) . . . . ?
C50 C45 C46 C47 2.4(13) . . . . ?
C44 C45 C46 C47 -178.8(8) . . . . ?
C45 C46 C47 C48 -1.8(16) . . . . ?
C45 C46 C47 F10 -173.3(8) . . . . ?
C46 C47 C48 F9 -179.4(9) . . . . ?
F10 C47 C48 F9 -7.9(15) . . . . ?
C46 C47 C48 C49 0.5(17) . . . . ?
F10 C47 C48 C49 172.0(9) . . . . ?
C47 C48 C49 C50 0.0(14) . . . . ?
F9 C48 C49 C50 179.9(7) . . . . ?
C46 C45 C50 C49 -2.1(13) . . . . ?
C44 C45 C50 C49 179.1(8) . . . . ?
C48 C49 C50 C45 0.8(14) . . . . ?
C55 N4 C51 C52 2.6(9) . . . . ?
Cu3 N4 C51 C52 -175.0(5) . . . . ?
N4 C51 C52 C53 -1.4(10) . . . . ?
C51 C52 C53 C54 -0.9(10) . . . . ?
C52 C53 C54 C55 2.0(10) . . . . ?
C51 N4 C55 C54 -1.5(8) . . . . ?
Cu3 N4 C55 C54 176.2(4) . . . . ?
C53 C54 C55 N4 -0.8(10) . . . . ?
C60 N5 C56 C57 2.1(8) . . . . ?
Cu3 N5 C56 C57 -179.7(5) . . . . ?
N5 C56 C57 C58 -1.0(10) . . . . ?
C56 C57 C58 C59 -1.0(10) . . . . ?
C57 C58 C59 C60 1.8(9) . . . . ?
C56 N5 C60 C59 -1.3(8) . . . . ?
Cu3 N5 C60 C59 -179.5(4) . . . . ?
C58 C59 C60 N5 -0.7(9) . . . . ?
