#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:54:03 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716628.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_7716628
loop_
_publ_author_name
'Smirnova, Kristina A.'
'Golomolzina, Irina V.'
'Romanenko, Galina V.'
'Fokin, Sergey V.'
'Tolstikov, Svyatoslav E.'
'Letyagin, Gleb A.'
'Chernavin, Platon A.'
'Bogomyakov, Artem S.'
_publ_section_title
;
 Solvent-controlled solid-state phase transitions of a heterospin Cu(II)
 complex with imidazolyl-substituted nitronyl nitroxide.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13119
_journal_page_last               13128
_journal_paper_doi               10.1039/d4dt01861c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C24.5 H26 Cu F12 N4 O6.5'
_chemical_formula_weight         772.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.590(3)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   12.6230(6)
_cell_length_b                   45.631(2)
_cell_length_c                   33.8261(16)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.27
_cell_volume                     19152.0(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1712
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            85767
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.720
_diffrn_reflns_theta_min         1.702
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.3364
_exptl_absorpt_correction_T_min  0.2066
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             9360
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
; 
 Twinning involves inversion, so Flack parameter cannot be determined 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2602
_refine_ls_number_reflns         39302
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.730
_reflns_number_gt                21807
_reflns_number_total             39302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01861c2.cif
_cod_data_source_block           mmms
_cod_depositor_comments
'Adding full bibliography for 7716620--7716632.cif.'
_cod_original_cell_volume        19152.0(16)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C24.50 H26 Cu F12 N4 O6.50'
_cod_database_code               7716628
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.671795 0.53228(3) 0.395975 0.0220(3) Uani 1 1 d . . . . .
Cu2 Cu 0.34344(12) 0.47038(3) 0.23014(5) 0.0239(4) Uani 1 1 d . . . . .
Cu3 Cu -0.00847(10) 0.46528(3) 0.56963(4) 0.0221(4) Uani 1 1 d . . . . .
O1B O 1.0900(5) 0.46023(15) 0.5137(2) 0.0248(19) Uani 1 1 d . . . . .
N2B N 1.0565(6) 0.44409(19) 0.4820(3) 0.019(2) Uani 1 1 d . U . . .
C3B C 1.1057(8) 0.4149(2) 0.4754(3) 0.020(3) Uani 1 1 d . . . . .
C4B C 1.2031(8) 0.4224(2) 0.4548(3) 0.033(3) Uani 1 1 d . . . . .
H4BA H 1.239599 0.404280 0.449465 0.049 Uiso 1 1 calc R U . . .
H4BB H 1.177106 0.432627 0.429353 0.049 Uiso 1 1 calc R U . . .
H4BC H 1.253718 0.435053 0.472526 0.049 Uiso 1 1 calc R U . . .
C5B C 1.1456(9) 0.3997(2) 0.5148(3) 0.030(3) Uani 1 1 d . . . . .
H5BA H 1.177258 0.380793 0.509793 0.045 Uiso 1 1 calc R U . . .
H5BB H 1.200236 0.411908 0.531505 0.045 Uiso 1 1 calc R U . . .
H5BC H 1.085144 0.396563 0.528853 0.045 Uiso 1 1 calc R U . . .
C6B C 1.0131(8) 0.4003(2) 0.4465(4) 0.028(3) Uani 1 1 d . . . . .
C7B C 0.9298(7) 0.3855(2) 0.4696(3) 0.029(3) Uani 1 1 d . . . . .
H7BA H 0.961028 0.367533 0.482746 0.044 Uiso 1 1 calc R U . . .
H7BB H 0.912605 0.399083 0.489982 0.044 Uiso 1 1 calc R U . . .
H7BC H 0.863842 0.380693 0.450542 0.044 Uiso 1 1 calc R U . . .
C8B C 1.0465(9) 0.3805(2) 0.4142(4) 0.038(3) Uani 1 1 d . . . . .
H8BA H 1.081056 0.362759 0.426853 0.057 Uiso 1 1 calc R U . . .
H8BB H 0.982539 0.375088 0.394489 0.057 Uiso 1 1 calc R U . . .
H8BC H 1.097277 0.391056 0.400656 0.057 Uiso 1 1 calc R U . . .
N9B N 0.9602(7) 0.42750(18) 0.4273(3) 0.024(2) Uani 1 1 d . . . . .
O10B O 0.8935(6) 0.42689(15) 0.3939(3) 0.031(2) Uani 1 1 d . . . . .
C11B C 0.9803(8) 0.4517(2) 0.4510(3) 0.021(3) Uani 1 1 d . . . . .
C12B C 0.9225(7) 0.4786(2) 0.4432(3) 0.019(3) Uani 1 1 d . . . . .
C13B C 0.8176(8) 0.4835(2) 0.4269(3) 0.018(3) Uani 1 1 d . U . . .
H13A H 0.765509 0.468777 0.418155 0.021 Uiso 1 1 calc R U . . .
N14B N 0.7981(7) 0.51319(18) 0.4252(3) 0.021(2) Uani 1 1 d . . . . .
C15B C 0.8922(9) 0.5257(2) 0.4397(3) 0.024(3) Uani 1 1 d . . . . .
H15A H 0.902496 0.546287 0.441648 0.029 Uiso 1 1 calc R U . . .
N16B N 0.9698(6) 0.50645(18) 0.4513(3) 0.025(2) Uani 1 1 d . . . . .
C17B C 1.0843(9) 0.5136(3) 0.4585(4) 0.037(3) Uani 1 1 d . U . . .
H17A H 1.121631 0.501730 0.481360 0.044 Uiso 1 1 calc R U . . .
H17B H 1.093365 0.534507 0.466327 0.044 Uiso 1 1 calc R U . . .
C18B C 1.1370(8) 0.5083(2) 0.4228(4) 0.041(4) Uani 1 1 d . . . . .
H18A H 1.130733 0.487300 0.415577 0.049 Uiso 1 1 calc R U . . .
H18B H 1.214654 0.513098 0.430152 0.049 Uiso 1 1 calc R U . . .
C19B C 1.0873(10) 0.5265(3) 0.3861(4) 0.053(4) Uani 1 1 d . . . . .
H19A H 1.124570 0.522251 0.363793 0.079 Uiso 1 1 calc R U . . .
H19B H 1.010782 0.521610 0.378246 0.079 Uiso 1 1 calc R U . . .
H19C H 1.094736 0.547418 0.392827 0.079 Uiso 1 1 calc R U . . .
O1D O 0.7672(6) 0.53687(15) 0.3543(2) 0.0217(18) Uani 1 1 d . . . . .
N2D N 0.7389(6) 0.55265(18) 0.3215(3) 0.020(2) Uani 1 1 d . . . . .
C3D C 0.7984(8) 0.5808(2) 0.3150(4) 0.021(3) Uani 1 1 d . . . . .
C4D C 0.8991(8) 0.5715(3) 0.2987(4) 0.035(3) Uani 1 1 d . . . . .
H4DA H 0.940339 0.588924 0.293951 0.052 Uiso 1 1 calc R U . . .
H4DB H 0.943940 0.558778 0.318339 0.052 Uiso 1 1 calc R U . . .
H4DC H 0.877313 0.560804 0.273353 0.052 Uiso 1 1 calc R U . . .
C5D C 0.8281(8) 0.5977(2) 0.3547(4) 0.036(3) Uani 1 1 d . . . . .
H5DA H 0.866318 0.615756 0.350237 0.054 Uiso 1 1 calc R U . . .
H5DB H 0.762311 0.602659 0.364798 0.054 Uiso 1 1 calc R U . . .
H5DC H 0.874691 0.585519 0.374583 0.054 Uiso 1 1 calc R U . . .
C6D C 0.7120(8) 0.5960(2) 0.2839(4) 0.024(3) Uani 1 1 d . . . . .
C7D C 0.6284(9) 0.6139(2) 0.3023(4) 0.038(3) Uani 1 1 d . . . . .
H7DA H 0.603798 0.602213 0.323208 0.056 Uiso 1 1 calc R U . . .
H7DB H 0.661877 0.631998 0.314154 0.056 Uiso 1 1 calc R U . . .
H7DC H 0.566718 0.618713 0.281195 0.056 Uiso 1 1 calc R U . . .
C8D C 0.7512(10) 0.6130(3) 0.2521(4) 0.042(4) Uani 1 1 d . . . . .
H8DA H 0.791001 0.630216 0.264047 0.063 Uiso 1 1 calc R U . . .
H8DB H 0.798825 0.600642 0.239317 0.063 Uiso 1 1 calc R U . . .
H8DC H 0.689615 0.619300 0.231829 0.063 Uiso 1 1 calc R U . . .
N9D N 0.6508(7) 0.56952(18) 0.2647(3) 0.024(2) Uani 1 1 d . . . . .
O10D O 0.5853(6) 0.57042(15) 0.2316(2) 0.029(2) Uani 1 1 d . . . . .
C11D C 0.6657(8) 0.5459(2) 0.2895(3) 0.016(3) Uani 1 1 d . . . . .
C12D C 0.6049(9) 0.5191(2) 0.2811(3) 0.025(3) Uani 1 1 d . . . . .
C13D C 0.5030(8) 0.5164(2) 0.2630(3) 0.017(3) Uani 1 1 d . . . . .
H13B H 0.456157 0.532125 0.253416 0.021 Uiso 1 1 calc R U . . .
N14D N 0.4757(7) 0.48742(19) 0.2603(3) 0.021(2) Uani 1 1 d . . . . .
C15D C 0.5649(9) 0.4731(2) 0.2777(4) 0.030(3) Uani 1 1 d . . . . .
H15B H 0.569972 0.452422 0.279920 0.036 Uiso 1 1 calc R U . . .
N16D N 0.6432(7) 0.49086(18) 0.2910(3) 0.023(2) Uani 1 1 d . . . . .
C17D C 0.7535(8) 0.4807(2) 0.3049(4) 0.034(3) Uani 1 1 d . . . . .
H17Y H 0.752524 0.459362 0.309878 0.041 Uiso 1 1 calc R U . . .
H17C H 0.783174 0.490457 0.330718 0.041 Uiso 1 1 calc R U . . .
C18D C 0.8277(9) 0.4871(3) 0.2745(5) 0.059(5) Uani 1 1 d . . . . .
H18C H 0.902674 0.481725 0.286620 0.071 Uiso 1 1 calc R U . . .
H18D H 0.826074 0.508295 0.268424 0.071 Uiso 1 1 calc R U . . .
C19D C 0.7924(11) 0.4696(3) 0.2349(4) 0.068(5) Uani 1 1 d . . . . .
H19D H 0.841085 0.474063 0.216214 0.102 Uiso 1 1 calc R U . . .
H19E H 0.795150 0.448522 0.240763 0.102 Uiso 1 1 calc R U . . .
H19F H 0.718609 0.475071 0.222581 0.102 Uiso 1 1 calc R U . . .
O1 O 0.2829(5) 0.50974(14) 0.2200(2) 0.0258(19) Uani 1 1 d . . . . .
C1 C 0.1488(9) 0.5464(3) 0.2112(4) 0.034(3) Uani 1 1 d . . . . .
F3 F 0.2301(12) 0.5643(3) 0.1986(6) 0.056(3) Uani 0.572(14) 1 d . U P A 1
F2 F 0.1514(12) 0.5533(3) 0.2485(4) 0.031(3) Uani 0.572(14) 1 d . U P A 1
F1 F 0.0532(13) 0.5528(3) 0.1909(6) 0.053(4) Uani 0.572(14) 1 d . U P A 1
F1A F 0.2217(16) 0.5631(4) 0.2228(8) 0.053(4) Uani 0.428(14) 1 d . U P A 2
F2A F 0.0879(16) 0.5565(4) 0.1791(6) 0.031(3) Uani 0.428(14) 1 d . U P A 2
F3A F 0.086(2) 0.5471(4) 0.2406(6) 0.056(3) Uani 0.428(14) 1 d . U P A 2
C2 C 0.1855(9) 0.5148(2) 0.2073(3) 0.023(3) Uani 1 1 d . . . . .
C3 C 0.1078(9) 0.4939(2) 0.1900(4) 0.029(3) Uani 1 1 d . . . . .
H3A H 0.034685 0.499740 0.182466 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1344(10) 0.4659(3) 0.1839(3) 0.025(3) Uani 1 1 d . . . . .
C5 C 0.0478(9) 0.4446(3) 0.1638(4) 0.030(3) Uani 1 1 d . . . . .
F4 F 0.0289(5) 0.42345(15) 0.1896(2) 0.052(2) Uani 1 1 d . . . . .
F5 F 0.0722(5) 0.43120(14) 0.1320(2) 0.0423(19) Uani 1 1 d . . . . .
F6 F -0.0477(5) 0.45719(14) 0.1517(2) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.2244(5) 0.45279(14) 0.1938(2) 0.025(2) Uani 1 1 d . . . . .
O3 O -0.1089(6) 0.47180(16) 0.6208(2) 0.031(2) Uani 1 1 d . . . . .
C6 C -0.2354(10) 0.4563(3) 0.6586(4) 0.035(3) Uani 1 1 d . . . . .
F7 F -0.3140(5) 0.43549(15) 0.6562(2) 0.053(2) Uani 1 1 d . . . . .
F8 F -0.1927(6) 0.45716(18) 0.6980(2) 0.062(2) Uani 1 1 d . . . . .
F9 F -0.2866(5) 0.48151(15) 0.6505(2) 0.0461(19) Uani 1 1 d . . . . .
C7 C -0.1541(9) 0.4500(3) 0.6329(4) 0.028(3) Uani 1 1 d . . . . .
C8 C -0.1306(8) 0.4201(2) 0.6270(3) 0.021(3) Uani 1 1 d . . . . .
H8A H -0.174005 0.405731 0.636551 0.025 Uiso 1 1 calc R U . . .
C9 C -0.0481(8) 0.4106(2) 0.6082(3) 0.020(3) Uani 1 1 d . . . . .
C10 C -0.0216(9) 0.3779(2) 0.6086(4) 0.028(3) Uani 1 1 d . . . . .
F10 F -0.0957(5) 0.36153(12) 0.6242(2) 0.0416(19) Uani 1 1 d . . . . .
F11 F -0.0210(5) 0.36776(13) 0.5716(2) 0.0411(19) Uani 1 1 d . . . . .
F12 F 0.0714(5) 0.37252(14) 0.6301(2) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.0179(5) 0.42503(14) 0.5903(2) 0.0249(19) Uani 1 1 d . . . . .
O19 O -0.1379(5) 0.45009(14) 0.5355(2) 0.0244(19) Uani 1 1 d . . . . .
C46 C -0.3141(8) 0.4472(2) 0.5027(4) 0.031(3) Uani 1 1 d . . . . .
F55 F -0.2898(5) 0.42948(13) 0.4743(2) 0.0349(17) Uani 1 1 d . . . . .
F56 F -0.3488(5) 0.43070(14) 0.5303(2) 0.0402(19) Uani 1 1 d . . . . .
F57 F -0.3990(5) 0.46340(13) 0.4857(2) 0.0365(18) Uani 1 1 d . . . . .
C47 C -0.2183(8) 0.4661(2) 0.5214(3) 0.019(3) Uani 1 1 d . U . . .
C48 C -0.2301(9) 0.4961(2) 0.5217(3) 0.025(3) Uani 1 1 d . . . . .
H48A H -0.297420 0.504745 0.510660 0.030 Uiso 1 1 calc R U . . .
C49 C -0.1403(8) 0.5142(2) 0.5387(4) 0.024(3) Uani 1 1 d . . . . .
C50 C -0.1565(10) 0.5469(3) 0.5385(4) 0.031(3) Uani 1 1 d . . . . .
F58 F -0.1682(6) 0.55634(14) 0.5745(2) 0.058(2) Uani 1 1 d . . . . .
F59 F -0.0743(6) 0.56098(14) 0.5278(3) 0.068(3) Uani 1 1 d . . . . .
F60 F -0.2434(6) 0.55562(13) 0.5138(2) 0.051(2) Uani 1 1 d . . . . .
O20 O -0.0488(5) 0.50587(14) 0.5535(2) 0.0219(18) Uani 1 1 d . . . . .
O1A O 0.2702(6) 0.55646(15) 0.5547(2) 0.030(2) Uani 1 1 d . . . . .
N2A N 0.3393(7) 0.55464(18) 0.5868(3) 0.023(2) Uani 1 1 d . . . . .
C3A C 0.4077(9) 0.5804(2) 0.6036(4) 0.027(3) Uani 1 1 d . . . . .
C4A C 0.3342(9) 0.6002(2) 0.6234(4) 0.046(4) Uani 1 1 d . . . . .
H4AA H 0.374795 0.617436 0.634977 0.069 Uiso 1 1 calc R U . . .
H4AB H 0.272601 0.606479 0.603178 0.069 Uiso 1 1 calc R U . . .
H4AC H 0.308364 0.589312 0.644745 0.069 Uiso 1 1 calc R U . . .
C5A C 0.4475(10) 0.5968(3) 0.5698(4) 0.047(4) Uani 1 1 d . . . . .
H5AA H 0.491856 0.613488 0.581016 0.071 Uiso 1 1 calc R U . . .
H5AB H 0.490620 0.583536 0.556324 0.071 Uiso 1 1 calc R U . . .
H5AC H 0.385543 0.603854 0.550303 0.071 Uiso 1 1 calc R U . . .
C6A C 0.4922(8) 0.5649(2) 0.6340(4) 0.029(3) Uani 1 1 d . . . . .
C7A C 0.5866(8) 0.5517(2) 0.6159(4) 0.039(4) Uani 1 1 d . . . . .
H7AA H 0.637920 0.542074 0.637164 0.059 Uiso 1 1 calc R U . . .
H7AB H 0.558054 0.537340 0.595091 0.059 Uiso 1 1 calc R U . . .
H7AC H 0.623307 0.567420 0.603905 0.059 Uiso 1 1 calc R U . . .
C8A C 0.5363(8) 0.5821(2) 0.6722(3) 0.029(3) Uani 1 1 d . . . . .
H8AA H 0.590048 0.570242 0.689761 0.043 Uiso 1 1 calc R U . . .
H8AB H 0.569903 0.600249 0.665030 0.043 Uiso 1 1 calc R U . . .
H8AC H 0.477181 0.586927 0.686213 0.043 Uiso 1 1 calc R U . . .
O10A O 0.4548(6) 0.52425(15) 0.6785(3) 0.032(2) Uani 1 1 d . . . . .
N10A N 0.4272(6) 0.53863(18) 0.6441(3) 0.023(2) Uani 1 1 d . . . . .
C11A C 0.3507(8) 0.5324(2) 0.6133(3) 0.020(3) Uani 1 1 d . U . . .
C12A C 0.2758(8) 0.5069(2) 0.6098(4) 0.027(3) Uani 1 1 d . . . . .
C13A C 0.1731(8) 0.5073(2) 0.5947(3) 0.017(3) Uani 1 1 d . . . . .
H13E H 0.132507 0.524158 0.584789 0.021 Uiso 1 1 calc R U . . .
N14A N 0.1332(7) 0.47929(18) 0.5956(3) 0.023(2) Uani 1 1 d . . . . .
C15A C 0.2174(8) 0.4626(2) 0.6097(3) 0.023(3) Uani 1 1 d . . . . .
H15C H 0.214762 0.441843 0.612196 0.027 Uiso 1 1 calc R U . . .
N16A N 0.3072(7) 0.47878(18) 0.6199(3) 0.024(2) Uani 1 1 d . U . . .
C17A C 0.4161(8) 0.4662(2) 0.6280(4) 0.029(3) Uani 1 1 d . . . . .
H17D H 0.412276 0.445595 0.636947 0.035 Uiso 1 1 calc R U . . .
H17E H 0.461475 0.477256 0.649954 0.035 Uiso 1 1 calc R U . . .
C18A C 0.4676(9) 0.4671(2) 0.5908(4) 0.036(3) Uani 1 1 d . . . . .
H18F H 0.479742 0.487789 0.584229 0.044 Uiso 1 1 calc R U . . .
H18G H 0.538958 0.457409 0.597139 0.044 Uiso 1 1 calc R U . . .
C19A C 0.4029(9) 0.4526(3) 0.5542(4) 0.043(4) Uani 1 1 d . . . . .
H19G H 0.441691 0.454146 0.531679 0.065 Uiso 1 1 calc R U . . .
H19H H 0.392078 0.431861 0.559952 0.065 Uiso 1 1 calc R U . . .
H19I H 0.332747 0.462300 0.547017 0.065 Uiso 1 1 calc R U . . .
O5 O 0.5883(6) 0.52481(16) 0.4404(2) 0.0260(19) Uani 1 1 d . . . . .
C11 C 0.4497(10) 0.5301(3) 0.4782(4) 0.032(3) Uani 1 1 d . . . . .
F13 F 0.3631(5) 0.54754(15) 0.4781(2) 0.048(2) Uani 1 1 d . . . . .
F14 F 0.4898(6) 0.52531(15) 0.5165(2) 0.051(2) Uani 1 1 d . . . . .
F15 F 0.4104(5) 0.50495(14) 0.4619(2) 0.0368(18) Uani 1 1 d . . . . .
C12 C 0.5283(9) 0.5439(3) 0.4547(4) 0.029(3) Uani 1 1 d . . . . .
C13 C 0.5413(9) 0.5738(2) 0.4556(3) 0.028(3) Uani 1 1 d . . . . .
H13C H 0.490871 0.585522 0.466219 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6253(8) 0.5876(2) 0.4417(3) 0.024(3) Uani 1 1 d . . . . .
C15 C 0.6347(8) 0.6215(2) 0.4448(4) 0.031(3) Uani 1 1 d . . . . .
F16 F 0.5571(5) 0.63346(13) 0.4628(2) 0.043(2) Uani 1 1 d . . . . .
F17 F 0.6314(6) 0.63341(14) 0.4092(2) 0.054(2) Uani 1 1 d . . . . .
F18 F 0.7261(5) 0.62921(13) 0.4686(2) 0.050(2) Uani 1 1 d . . . . .
O6 O 0.6979(5) 0.57685(15) 0.4252(2) 0.0273(19) Uani 1 1 d . . . . .
O7 O 0.5866(6) 0.48781(15) 0.3751(2) 0.0264(19) Uani 1 1 d . . . . .
C16 C 0.4344(9) 0.4589(3) 0.3755(4) 0.035(3) Uani 1 1 d . . . . .
F19 F 0.4454(5) 0.44044(13) 0.3459(2) 0.0381(18) Uani 1 1 d . . . . .
F20 F 0.4820(5) 0.44522(14) 0.4089(2) 0.044(2) Uani 1 1 d . . . . .
F21 F 0.3295(5) 0.46040(13) 0.3774(2) 0.048(2) Uani 1 1 d . . . . .
C17 C 0.4900(9) 0.4882(2) 0.3709(4) 0.026(3) Uani 1 1 d . . . . .
C18 C 0.4176(8) 0.5123(2) 0.3577(3) 0.025(3) Uani 1 1 d . . . . .
H18E H 0.342112 0.508856 0.351985 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4565(8) 0.5402(2) 0.3532(3) 0.019(3) Uani 1 1 d . U . . .
C20 C 0.3761(9) 0.5635(3) 0.3364(4) 0.033(3) Uani 1 1 d . . . . .
F22 F 0.3817(7) 0.58683(17) 0.3608(2) 0.071(3) Uani 1 1 d . . . . .
F23 F 0.3958(5) 0.57441(14) 0.3018(2) 0.044(2) Uani 1 1 d . . . . .
F24 F 0.2730(5) 0.55495(16) 0.3299(3) 0.066(3) Uani 1 1 d . . . . .
O8 O 0.5518(6) 0.55029(14) 0.3606(2) 0.027(2) Uani 1 1 d . . . . .
O9 O 0.3915(5) 0.42994(15) 0.2457(2) 0.0257(19) Uani 1 1 d . . . . .
C21 C 0.3759(10) 0.3804(2) 0.2594(4) 0.035(3) Uani 1 1 d . . . . .
F25 F 0.3618(6) 0.37257(13) 0.2188(2) 0.053(2) Uani 1 1 d . . . . .
F26 F 0.4801(5) 0.37786(14) 0.2727(2) 0.056(2) Uani 1 1 d . . . . .
F27 F 0.3260(5) 0.36052(12) 0.2775(2) 0.0379(18) Uani 1 1 d . . . . .
C22 C 0.3358(8) 0.4112(2) 0.2622(3) 0.020(3) Uani 1 1 d . . . . .
C23 C 0.2507(8) 0.4154(2) 0.2814(4) 0.029(3) Uani 1 1 d . . . . .
H23A H 0.218407 0.398549 0.290597 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2067(8) 0.4434(3) 0.2886(4) 0.023(3) Uani 1 1 d . . . . .
C25 C 0.1100(10) 0.4426(3) 0.3106(4) 0.038(3) Uani 1 1 d . . . . .
F28 F 0.1195(6) 0.42354(19) 0.3401(3) 0.086(3) Uani 1 1 d . . . . .
F29 F 0.0918(5) 0.46827(16) 0.3269(2) 0.050(2) Uani 1 1 d . . . . .
F30 F 0.0212(5) 0.43632(16) 0.2848(2) 0.059(2) Uani 1 1 d . . . . .
O10 O 0.2375(6) 0.46739(17) 0.2802(2) 0.033(2) Uani 1 1 d . . . . .
Cu4 Cu 0.77114(11) 0.71695(3) 0.61065(4) 0.0257(4) Uani 1 1 d . . . . .
Cu5 Cu 0.90098(10) 0.78155(3) 0.43910(5) 0.0236(4) Uani 1 1 d . . . . .
Cu6 Cu 0.59185(12) 0.78104(3) 0.77067(5) 0.0245(4) Uani 1 1 d . . . . .
O1E O 1.0583(5) 0.79187(15) 0.4874(2) 0.0234(19) Uani 1 1 d . . . . .
N2E N 1.0587(6) 0.8074(2) 0.5192(3) 0.024(2) Uani 1 1 d . . . . .
C3E C 1.1157(8) 0.8371(2) 0.5253(4) 0.025(3) Uani 1 1 d . . . . .
C4E C 1.1064(9) 0.8532(2) 0.4858(4) 0.036(3) Uani 1 1 d . . . . .
H4EA H 1.143382 0.872151 0.490409 0.054 Uiso 1 1 calc R U . . .
H4EB H 1.139557 0.841557 0.467059 0.054 Uiso 1 1 calc R U . . .
H4EC H 1.030152 0.856499 0.474438 0.054 Uiso 1 1 calc R U . . .
C5E C 1.2355(8) 0.8302(2) 0.5422(3) 0.029(3) Uani 1 1 d . . . . .
H5EA H 1.241167 0.819693 0.567763 0.043 Uiso 1 1 calc R U . . .
H5EB H 1.264838 0.817975 0.522938 0.043 Uiso 1 1 calc R U . . .
H5EC H 1.276257 0.848539 0.546540 0.043 Uiso 1 1 calc R U . . .
C6E C 1.0535(8) 0.8506(2) 0.5574(3) 0.023(3) Uani 1 1 d . . . . .
C7E C 1.1223(9) 0.8710(2) 0.5881(3) 0.023(3) Uani 1 1 d . . . . .
H7EA H 1.190172 0.861159 0.599382 0.035 Uiso 1 1 calc R U . . .
H7EB H 1.137576 0.889105 0.574683 0.035 Uiso 1 1 calc R U . . .
H7EC H 1.082951 0.875582 0.609718 0.035 Uiso 1 1 calc R U . . .
C8E C 0.9487(9) 0.8642(2) 0.5390(4) 0.036(3) Uani 1 1 d . . . . .
H8EA H 0.962030 0.882334 0.525139 0.054 Uiso 1 1 calc R U . . .
H8EB H 0.907710 0.850553 0.519623 0.054 Uiso 1 1 calc R U . . .
H8EC H 0.907289 0.868703 0.560076 0.054 Uiso 1 1 calc R U . . .
N9E N 1.0235(7) 0.82317(19) 0.5777(3) 0.022(2) Uani 1 1 d . . . . .
O10E O 0.9983(6) 0.82355(15) 0.6128(2) 0.0286(19) Uani 1 1 d . . . . .
C11E C 1.0201(8) 0.8001(2) 0.5529(4) 0.020(3) Uani 1 1 d . . . . .
C12E C 0.9730(8) 0.7719(2) 0.5608(3) 0.022(3) Uani 1 1 d . . . . .
C13E C 0.8848(9) 0.7669(2) 0.5781(3) 0.023(3) Uani 1 1 d . . . . .
H13F H 0.841611 0.781723 0.586793 0.028 Uiso 1 1 calc R U . . .
N14E N 0.8678(7) 0.73752(17) 0.5810(3) 0.020(2) Uani 1 1 d . . . . .
C15E C 0.9460(8) 0.7249(2) 0.5655(3) 0.023(3) Uani 1 1 d . . . . .
H15D H 0.954500 0.704251 0.563761 0.028 Uiso 1 1 calc R U . . .
N16E N 1.0128(7) 0.74474(17) 0.5522(3) 0.021(2) Uani 1 1 d . . . . .
C17E C 1.1138(9) 0.7375(3) 0.5387(4) 0.045(4) Uani 1 1 d . . . . .
H17F H 1.121289 0.749797 0.515224 0.054 Uiso 1 1 calc R U . . .
H17G H 1.112824 0.716694 0.530323 0.054 Uiso 1 1 calc R U . . .
C18E C 1.2067(10) 0.7428(3) 0.5722(5) 0.066(5) Uani 1 1 d . . . . .
H18H H 1.204736 0.763604 0.580500 0.079 Uiso 1 1 calc R U . . .
H18I H 1.274207 0.739900 0.561761 0.079 Uiso 1 1 calc R U . . .
C19E C 1.2117(10) 0.7237(3) 0.6097(5) 0.072(5) Uani 1 1 d . . . . .
H19J H 1.275310 0.728940 0.629710 0.109 Uiso 1 1 calc R U . . .
H19K H 1.146584 0.726767 0.621142 0.109 Uiso 1 1 calc R U . . .
H19L H 1.216272 0.702988 0.602344 0.109 Uiso 1 1 calc R U . . .
O1C O 0.8574(6) 0.68210(16) 0.7799(2) 0.031(2) Uani 1 1 d . . . . .
N2C N 0.8980(7) 0.68381(19) 0.7476(3) 0.024(2) Uani 1 1 d . . . . .
C3C C 0.9468(9) 0.6583(3) 0.7307(4) 0.033(3) Uani 1 1 d . . . . .
C4C C 0.8564(9) 0.6392(2) 0.7114(4) 0.035(3) Uani 1 1 d . . . . .
H4CA H 0.885476 0.621929 0.699808 0.053 Uiso 1 1 calc R U . . .
H4CB H 0.814811 0.632856 0.731692 0.053 Uiso 1 1 calc R U . . .
H4CC H 0.809504 0.650079 0.690162 0.053 Uiso 1 1 calc R U . . .
C5C C 1.0218(10) 0.6411(3) 0.7632(4) 0.046(4) Uani 1 1 d . . . . .
H5CA H 1.052465 0.624444 0.750941 0.069 Uiso 1 1 calc R U . . .
H5CB H 1.079999 0.653929 0.776372 0.069 Uiso 1 1 calc R U . . .
H5CC H 0.980789 0.633932 0.783217 0.069 Uiso 1 1 calc R U . . .
C6C C 1.0043(9) 0.6738(3) 0.6995(4) 0.031(3) Uani 1 1 d . . . . .
C7C C 1.1188(8) 0.6853(2) 0.7176(4) 0.038(4) Uani 1 1 d . . . . .
H7CA H 1.168292 0.668715 0.723956 0.057 Uiso 1 1 calc R U . . .
H7CB H 1.144339 0.698152 0.698143 0.057 Uiso 1 1 calc R U . . .
H7CC H 1.115990 0.696350 0.742289 0.057 Uiso 1 1 calc R U . . .
C8C C 1.0126(9) 0.6571(3) 0.6607(4) 0.040(3) Uani 1 1 d . . . . .
H8CA H 1.057550 0.639629 0.667376 0.061 Uiso 1 1 calc R U . . .
H8CB H 0.940469 0.651192 0.647077 0.061 Uiso 1 1 calc R U . . .
H8CC H 1.045249 0.669826 0.642897 0.061 Uiso 1 1 calc R U . . .
N9C N 0.9367(6) 0.7006(2) 0.6912(3) 0.029(3) Uani 1 1 d . . . . .
O10C O 0.9325(5) 0.71590(16) 0.6586(2) 0.027(2) Uani 1 1 d . . . . .
C11C C 0.8863(7) 0.7072(2) 0.7220(4) 0.025(3) Uani 1 1 d . . . . .
C12C C 0.8262(8) 0.7335(2) 0.7282(3) 0.020(3) Uani 1 1 d . U . . .
C13C C 0.7366(8) 0.7354(2) 0.7441(3) 0.020(3) Uani 1 1 d . . . . .
H13G H 0.701694 0.719455 0.754343 0.024 Uiso 1 1 calc R U . . .
N14C N 0.7032(6) 0.76405(19) 0.7431(3) 0.023(2) Uani 1 1 d . . . . .
C15C C 0.7792(8) 0.7790(2) 0.7287(3) 0.023(3) Uani 1 1 d . . . . .
H15E H 0.779767 0.799751 0.726152 0.027 Uiso 1 1 calc R U . . .
N16C N 0.8532(6) 0.76154(19) 0.7184(3) 0.025(2) Uani 1 1 d . . . . .
C17C C 0.9570(9) 0.7714(2) 0.7078(4) 0.033(3) Uani 1 1 d . . . . .
H17H H 0.949931 0.791846 0.698079 0.040 Uiso 1 1 calc R U . . .
H17I H 0.974492 0.758926 0.685898 0.040 Uiso 1 1 calc R U . . .
C18C C 1.0458(9) 0.7694(3) 0.7436(4) 0.044(4) Uani 1 1 d . . . . .
H18J H 1.114128 0.775263 0.735473 0.052 Uiso 1 1 calc R U . . .
H18K H 1.053434 0.748673 0.752483 0.052 Uiso 1 1 calc R U . . .
C19C C 1.0292(9) 0.7883(3) 0.7794(4) 0.061(5) Uani 1 1 d . . . . .
H19M H 1.090607 0.785788 0.801521 0.092 Uiso 1 1 calc R U . . .
H19N H 1.023645 0.808943 0.771251 0.092 Uiso 1 1 calc R U . . .
H19O H 0.962848 0.782306 0.788290 0.092 Uiso 1 1 calc R U . . .
O21 O 0.5010(6) 0.79877(14) 0.8060(2) 0.026(2) Uani 1 1 d . . . . .
C51 C 0.3515(9) 0.8048(2) 0.8360(4) 0.025(3) Uani 1 1 d . . . . .
F61 F 0.2962(5) 0.82284(15) 0.8080(2) 0.050(2) Uani 1 1 d . . . . .
F62 F 0.2784(5) 0.79103(13) 0.8536(2) 0.0386(19) Uani 1 1 d . . . . .
F63 F 0.4074(5) 0.82273(13) 0.8647(2) 0.0408(18) Uani 1 1 d . . . . .
C52 C 0.4258(8) 0.7850(2) 0.8177(3) 0.019(3) Uani 1 1 d . U . . .
C53 C 0.3988(8) 0.7550(2) 0.8146(3) 0.022(3) Uani 1 1 d . . . . .
H53A H 0.335657 0.747749 0.822899 0.026 Uiso 1 1 calc R U . . .
C54 C 0.4672(9) 0.7365(2) 0.7993(3) 0.023(3) Uani 1 1 d . . . . .
C55 C 0.4327(10) 0.7037(3) 0.7953(4) 0.036(3) Uani 1 1 d . U . . .
F64 F 0.5133(7) 0.68638(15) 0.8105(3) 0.074(3) Uani 1 1 d . U . . .
F65 F 0.4086(7) 0.69567(15) 0.7573(2) 0.072(3) Uani 1 1 d . . . . .
F66 F 0.3560(7) 0.69712(15) 0.8137(3) 0.089(3) Uani 1 1 d . . . . .
O22 O 0.5488(5) 0.74110(14) 0.7842(2) 0.0249(19) Uani 1 1 d . . . . .
O23 O 0.7075(5) 0.75540(15) 0.6258(2) 0.0243(19) Uani 1 1 d . . . . .
C56 C 0.5647(8) 0.7867(3) 0.6307(4) 0.027(3) Uani 1 1 d . . . . .
F67 F 0.5882(5) 0.80091(14) 0.5990(2) 0.0440(19) Uani 1 1 d . . . . .
F68 F 0.5962(5) 0.80231(13) 0.6635(2) 0.0346(17) Uani 1 1 d . . . . .
F69 F 0.4562(5) 0.78518(13) 0.6259(2) 0.044(2) Uani 1 1 d . . . . .
C57 C 0.6173(8) 0.7557(2) 0.6354(3) 0.020(3) Uani 1 1 d . . . . .
C58 C 0.5590(9) 0.7331(2) 0.6499(3) 0.026(3) Uani 1 1 d . . . . .
H58A H 0.490011 0.736822 0.656220 0.032 Uiso 1 1 calc R U . . .
C59 C 0.6025(9) 0.7058(2) 0.6546(3) 0.022(3) Uani 1 1 d . . . . .
C60 C 0.5408(10) 0.6817(3) 0.6729(4) 0.036(3) Uani 1 1 d . . . . .
F70 F 0.5931(5) 0.67320(14) 0.7086(2) 0.046(2) Uani 1 1 d . . . . .
F71 F 0.4431(5) 0.69019(14) 0.6775(2) 0.048(2) Uani 1 1 d . . . . .
F72 F 0.5276(6) 0.65793(14) 0.6492(2) 0.062(2) Uani 1 1 d . . . . .
O24 O 0.6915(6) 0.69624(14) 0.6458(2) 0.027(2) Uani 1 1 d . . . . .
O11 O 0.8714(5) 0.74132(14) 0.4578(2) 0.025(2) Uani 1 1 d . . . . .
C26 C 0.7570(10) 0.7026(3) 0.4660(4) 0.027(3) Uani 1 1 d . . . . .
F31 F 0.8124(5) 0.68901(13) 0.4995(2) 0.0403(19) Uani 1 1 d . . . . .
F32 F 0.6555(5) 0.69688(13) 0.4657(2) 0.044(2) Uani 1 1 d . . . . .
F33 F 0.7880(5) 0.68975(13) 0.4350(2) 0.0411(19) Uani 1 1 d . . . . .
C27 C 0.7817(9) 0.7358(2) 0.4679(4) 0.024(3) Uani 1 1 d . . . . .
C28 C 0.7145(9) 0.7540(2) 0.4835(3) 0.028(3) Uani 1 1 d . . . . .
H28A H 0.654194 0.746141 0.492978 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7333(8) 0.7838(2) 0.4856(3) 0.022(3) Uani 1 1 d . . . . .
C30 C 0.6553(9) 0.8033(2) 0.5039(4) 0.021(3) Uani 1 1 d . . . . .
F34 F 0.7072(5) 0.82013(14) 0.5334(2) 0.0388(18) Uani 1 1 d . . . . .
F35 F 0.5808(5) 0.78836(13) 0.5190(2) 0.0373(18) Uani 1 1 d . . . . .
F36 F 0.6030(6) 0.82129(15) 0.4760(2) 0.052(2) Uani 1 1 d . . . . .
O12 O 0.8080(5) 0.79889(14) 0.4736(2) 0.0247(19) Uani 1 1 d . . . . .
O13 O 0.7509(6) 0.77365(16) 0.3908(3) 0.032(2) Uani 1 1 d . . . . .
C31 C 0.5851(9) 0.7883(3) 0.3520(5) 0.036(4) Uani 1 1 d . . . . .
F37 F 0.5113(5) 0.80798(15) 0.3595(2) 0.049(2) Uani 1 1 d . . . . .
F38 F 0.5501(5) 0.76188(15) 0.3620(2) 0.051(2) Uani 1 1 d . . . . .
F39 F 0.5878(5) 0.78873(17) 0.3133(2) 0.056(2) Uani 1 1 d . . . . .
C32 C 0.6985(8) 0.7954(3) 0.3778(3) 0.024(3) Uani 1 1 d . . . . .
C33 C 0.7280(8) 0.8251(2) 0.3776(4) 0.026(3) Uani 1 1 d . . . . .
H33A H 0.676501 0.839225 0.365618 0.031 Uiso 1 1 calc R U . . .
C34 C 0.8307(9) 0.8341(2) 0.3945(3) 0.022(3) Uani 1 1 d . . . . .
C35 C 0.8595(9) 0.8659(2) 0.3870(4) 0.026(3) Uani 1 1 d . . . . .
F40 F 0.7764(5) 0.88234(13) 0.3700(2) 0.0366(18) Uani 1 1 d . . . . .
F41 F 0.8999(5) 0.87980(13) 0.4215(2) 0.0385(18) Uani 1 1 d . . . . .
F42 F 0.9332(5) 0.86709(13) 0.3632(2) 0.0408(19) Uani 1 1 d . . . . .
O14 O 0.9099(6) 0.82057(15) 0.4141(2) 0.0267(19) Uani 1 1 d . . . . .
O1F O 1.2455(6) 0.71841(15) 0.3256(2) 0.0263(19) Uani 1 1 d . . . . .
N2F N 1.2437(6) 0.70166(19) 0.3569(3) 0.022(2) Uani 1 1 d . . . . .
C3F C 1.3108(8) 0.6749(2) 0.3654(4) 0.026(3) Uani 1 1 d . . . . .
C4F C 1.4214(8) 0.6852(2) 0.3869(4) 0.038(3) Uani 1 1 d . . . . .
H4FA H 1.469097 0.668189 0.393186 0.057 Uiso 1 1 calc R U . . .
H4FB H 1.451925 0.698628 0.369369 0.057 Uiso 1 1 calc R U . . .
H4FC H 1.414294 0.695255 0.411811 0.057 Uiso 1 1 calc R U . . .
C5F C 1.3182(9) 0.6594(2) 0.3251(3) 0.035(3) Uani 1 1 d . . . . .
H5FA H 1.362438 0.641666 0.330634 0.053 Uiso 1 1 calc R U . . .
H5FB H 1.245645 0.653950 0.311299 0.053 Uiso 1 1 calc R U . . .
H5FC H 1.350980 0.672656 0.308100 0.053 Uiso 1 1 calc R U . . .
C6F C 1.2441(8) 0.6579(2) 0.3923(3) 0.021(3) Uani 1 1 d . . . . .
C7F C 1.3069(9) 0.6388(2) 0.4251(3) 0.034(3) Uani 1 1 d . . . . .
H7FA H 1.368967 0.649683 0.439520 0.051 Uiso 1 1 calc R U . . .
H7FB H 1.260236 0.632991 0.443916 0.051 Uiso 1 1 calc R U . . .
H7FC H 1.332171 0.621182 0.412957 0.051 Uiso 1 1 calc R U . . .
C8F C 1.1492(9) 0.6410(2) 0.3704(3) 0.035(3) Uani 1 1 d . . . . .
H8FA H 1.108176 0.653211 0.349193 0.052 Uiso 1 1 calc R U . . .
H8FB H 1.174789 0.623378 0.358407 0.052 Uiso 1 1 calc R U . . .
H8FC H 1.102854 0.635187 0.389365 0.052 Uiso 1 1 calc R U . . .
N9F N 1.1970(7) 0.68373(19) 0.4124(3) 0.028(2) Uani 1 1 d . . . . .
O10F O 1.1573(6) 0.68197(16) 0.4441(2) 0.033(2) Uani 1 1 d . . . . .
C11F C 1.1898(8) 0.7079(2) 0.3872(4) 0.024(3) Uani 1 1 d . . . . .
C12F C 1.1353(8) 0.7342(2) 0.3954(3) 0.021(3) Uani 1 1 d . . . . .
C13F C 1.0394(8) 0.7361(2) 0.4098(3) 0.019(3) Uani 1 1 d . . . . .
H13H H 0.999594 0.719988 0.417126 0.023 Uiso 1 1 calc R U . . .
N14F N 1.0109(6) 0.76558(17) 0.4120(3) 0.019(2) Uani 1 1 d . . . . .
C15F C 1.0899(8) 0.7805(2) 0.3986(3) 0.020(3) Uani 1 1 d . . . . .
H15F H 1.091864 0.801249 0.396857 0.024 Uiso 1 1 calc R U . . .
N16F N 1.1662(7) 0.76268(18) 0.3880(3) 0.024(2) Uani 1 1 d . . . . .
C17F C 1.2715(8) 0.7723(2) 0.3808(4) 0.034(3) Uani 1 1 d . . . . .
H17J H 1.267969 0.793181 0.372805 0.041 Uiso 1 1 calc R U . . .
H17X H 1.292146 0.760674 0.358730 0.041 Uiso 1 1 calc R U . . .
C18F C 1.3547(8) 0.7683(3) 0.4188(4) 0.039(4) Uani 1 1 d . . . . .
H18L H 1.425197 0.775496 0.413968 0.047 Uiso 1 1 calc R U . . .
H18M H 1.362408 0.747100 0.425039 0.047 Uiso 1 1 calc R U . . .
C19F C 1.3257(9) 0.7849(3) 0.4566(4) 0.054(4) Uani 1 1 d . . . . .
H19P H 1.382553 0.781390 0.480068 0.082 Uiso 1 1 calc R U . . .
H19Q H 1.319796 0.805918 0.450994 0.082 Uiso 1 1 calc R U . . .
H19R H 1.256950 0.777497 0.462075 0.082 Uiso 1 1 calc R U . . .
O15 O 0.6210(6) 0.71647(15) 0.5604(3) 0.034(2) Uani 1 1 d . . . . .
C36 C 0.4619(11) 0.6936(3) 0.5304(5) 0.049(4) Uani 1 1 d . . . . .
F43 F 0.4430(7) 0.7145(2) 0.5055(4) 0.131(5) Uani 1 1 d . . . . .
F44 F 0.4237(6) 0.66972(19) 0.5122(3) 0.087(3) Uani 1 1 d . . . . .
F45 F 0.4039(6) 0.6979(2) 0.5581(3) 0.086(3) Uani 1 1 d . . . . .
C37 C 0.5826(8) 0.6928(3) 0.5508(4) 0.033(3) Uani 1 1 d . . . . .
C38 C 0.6289(9) 0.6645(2) 0.5552(3) 0.026(3) Uani 1 1 d . . . . .
H38A H 0.584621 0.648146 0.545813 0.031 Uiso 1 1 calc R U . . .
C39 C 0.7321(9) 0.6595(2) 0.5719(3) 0.025(3) Uani 1 1 d . . . . .
C40 C 0.7742(10) 0.6277(2) 0.5736(4) 0.037(3) Uani 1 1 d . . . . .
F46 F 0.7896(6) 0.61775(13) 0.6117(2) 0.049(2) Uani 1 1 d . . . . .
F47 F 0.8686(5) 0.62658(14) 0.5615(2) 0.049(2) Uani 1 1 d . . . . .
F48 F 0.7058(6) 0.60938(14) 0.5511(2) 0.054(2) Uani 1 1 d . . . . .
O16 O 0.8047(6) 0.67775(16) 0.5887(2) 0.028(2) Uani 1 1 d . . . . .
O17 O 0.4367(6) 0.78053(15) 0.7210(2) 0.025(2) Uani 1 1 d . . . . .
C41 C 0.2806(10) 0.8036(2) 0.6878(4) 0.033(3) Uani 1 1 d . . . . .
F49 F 0.2717(5) 0.81615(18) 0.6506(2) 0.065(2) Uani 1 1 d . . . . .
F50 F 0.2132(5) 0.81758(15) 0.7068(2) 0.056(2) Uani 1 1 d . . . . .
F51 F 0.2436(5) 0.77639(14) 0.6809(2) 0.052(2) Uani 1 1 d . . . . .
C42 C 0.3975(9) 0.8039(3) 0.7104(3) 0.026(3) Uani 1 1 d . . . . .
C43 C 0.4412(9) 0.8326(2) 0.7163(3) 0.024(3) Uani 1 1 d . . . . .
H43A H 0.396658 0.848858 0.706766 0.028 Uiso 1 1 calc R U . . .
C44 C 0.5456(9) 0.8379(2) 0.7354(4) 0.024(3) Uani 1 1 d . . . . .
C45 C 0.5836(10) 0.8701(3) 0.7370(4) 0.038(3) Uani 1 1 d . . . . .
F52 F 0.6789(5) 0.87203(12) 0.7237(2) 0.043(2) Uani 1 1 d . . . . .
F53 F 0.5130(5) 0.88840(13) 0.7146(2) 0.0421(19) Uani 1 1 d . . . . .
F54 F 0.5999(6) 0.87988(12) 0.7742(2) 0.047(2) Uani 1 1 d . . . . .
O18 O 0.6168(5) 0.82077(14) 0.7512(2) 0.0242(19) Uani 1 1 d . . . . .
C11S C 0.712700 0.367000 0.371100 0.050 Uani 1 1 d . . . . .
O11S O 0.7131(7) 0.34554(17) 0.3907(3) 0.070(3) Uani 1 1 d . . . . .
C12S C 0.7503(10) 0.3689(3) 0.3321(3) 0.053(4) Uani 1 1 d . . . . .
H12A H 0.741558 0.389065 0.321904 0.079 Uiso 1 1 calc R U . . .
H12B H 0.826440 0.363359 0.335865 0.079 Uiso 1 1 calc R U . . .
H12C H 0.707547 0.355630 0.312625 0.079 Uiso 1 1 calc R U . . .
C13S C 0.6560(8) 0.3954(2) 0.3819(4) 0.039(3) Uani 1 1 d . . . . .
H13D H 0.663863 0.410779 0.362450 0.059 Uiso 1 1 calc R U . . .
H13I H 0.579304 0.391374 0.380960 0.059 Uiso 1 1 calc R U . . .
H13J H 0.689082 0.401791 0.408964 0.059 Uiso 1 1 calc R U . . .
O21S O 1.0350(6) 0.58781(17) 0.4484(3) 0.059(3) Uani 1 1 d . . . . .
C21S C 1.0394(9) 0.6090(3) 0.4701(4) 0.041(3) Uani 1 1 d . . . . .
C22S C 1.1247(9) 0.6111(3) 0.5092(4) 0.063(4) Uani 1 1 d . . . . .
H22A H 1.115940 0.629709 0.522739 0.094 Uiso 1 1 calc R U . . .
H22B H 1.115187 0.594786 0.527029 0.094 Uiso 1 1 calc R U . . .
H22C H 1.197034 0.610212 0.502577 0.094 Uiso 1 1 calc R U . . .
C23S C 0.9656(8) 0.6345(2) 0.4599(4) 0.048(4) Uani 1 1 d . . . . .
H23B H 0.981616 0.649317 0.481048 0.072 Uiso 1 1 calc R U . . .
H23C H 0.975751 0.642874 0.434190 0.072 Uiso 1 1 calc R U . . .
H23D H 0.890753 0.627916 0.457670 0.072 Uiso 1 1 calc R U . . .
O31S O 0.3460(7) 0.39328(18) 0.6253(3) 0.054(3) Uani 1 1 d . . . . .
C31S C 0.3603(9) 0.3731(2) 0.6481(4) 0.038(3) Uani 1 1 d . . . . .
C32S C 0.2898(7) 0.34574(19) 0.6404(3) 0.036(3) Uani 1 1 d . . . . .
H32A H 0.312532 0.331468 0.661915 0.053 Uiso 1 1 calc R U . . .
H32B H 0.214344 0.351109 0.639720 0.053 Uiso 1 1 calc R U . . .
H32C H 0.297285 0.337089 0.614506 0.053 Uiso 1 1 calc R U . . .
C33S C 0.4392(11) 0.3718(3) 0.6867(5) 0.080(5) Uani 1 1 d . . . . .
H33B H 0.434214 0.352721 0.699464 0.120 Uiso 1 1 calc R U . . .
H33C H 0.512247 0.374565 0.681350 0.120 Uiso 1 1 calc R U . . .
H33D H 0.422930 0.387377 0.704656 0.120 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 0.0033 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'
O O 0.0106 0.0060 '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'
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
N14B Cu1 O8 172.8(3) . . ?
N14B Cu1 O5 92.2(3) . . ?
O8 Cu1 O5 94.3(3) . . ?
N14B Cu1 O1D 82.0(3) . . ?
O8 Cu1 O1D 91.4(3) . . ?
O5 Cu1 O1D 174.1(3) . . ?
N14B Cu1 O6 98.2(3) . . ?
O8 Cu1 O6 85.6(3) . . ?
O5 Cu1 O6 83.2(3) . . ?
O1D Cu1 O6 98.8(3) . . ?
N14B Cu1 O7 93.1(3) . . ?
O8 Cu1 O7 85.3(3) . . ?
O5 Cu1 O7 78.7(3) . . ?
O1D Cu1 O7 100.3(3) . . ?
O6 Cu1 O7 159.0(2) . . ?
O2 Cu2 N14D 171.4(3) . . ?
O2 Cu2 O1 92.1(3) . . ?
N14D Cu2 O1 89.7(3) . . ?
O2 Cu2 O9 87.0(3) . . ?
N14D Cu2 O9 92.3(3) . . ?
O1 Cu2 O9 172.2(3) . . ?
O2 Cu2 O10 87.5(3) . . ?
N14D Cu2 O10 101.0(3) . . ?
O1 Cu2 O10 85.6(3) . . ?
O9 Cu2 O10 86.6(3) . . ?
O2 Cu2 O10A 93.9(3) . 2_564 ?
N14D Cu2 O10A 77.6(3) . 2_564 ?
O1 Cu2 O10A 92.3(3) . 2_564 ?
O9 Cu2 O10A 95.5(3) . 2_564 ?
O10 Cu2 O10A 177.6(3) . 2_564 ?
O19 Cu3 N14A 169.8(3) . . ?
O19 Cu3 O20 91.4(3) . . ?
N14A Cu3 O20 89.2(3) . . ?
O19 Cu3 O4 87.0(3) . . ?
N14A Cu3 O4 93.7(3) . . ?
O20 Cu3 O4 172.6(3) . . ?
O19 Cu3 O3 88.6(3) . . ?
N14A Cu3 O3 101.6(3) . . ?
O20 Cu3 O3 86.5(3) . . ?
O4 Cu3 O3 86.3(3) . . ?
O19 Cu3 O1B 89.8(3) . 1_455 ?
N14A Cu3 O1B 80.0(3) . 1_455 ?
O20 Cu3 O1B 90.9(3) . 1_455 ?
O4 Cu3 O1B 96.3(3) . 1_455 ?
O3 Cu3 O1B 176.9(3) . 1_455 ?
N2B O1B Cu3 123.4(5) . 1_655 ?
O1B N2B C11B 125.4(9) . . ?
O1B N2B C3B 122.8(8) . . ?
C11B N2B C3B 111.7(9) . . ?
N2B C3B C5B 110.9(9) . . ?
N2B C3B C6B 101.2(8) . . ?
C5B C3B C6B 117.1(9) . . ?
N2B C3B C4B 104.7(8) . . ?
C5B C3B C4B 109.6(8) . . ?
C6B C3B C4B 112.4(9) . . ?
N9B C6B C3B 98.2(8) . . ?
N9B C6B C8B 109.6(10) . . ?
C3B C6B C8B 115.7(8) . . ?
N9B C6B C7B 106.5(8) . . ?
C3B C6B C7B 111.7(10) . . ?
C8B C6B C7B 113.5(9) . . ?
O10B N9B C11B 124.1(9) . . ?
O10B N9B C6B 122.2(9) . . ?
C11B N9B C6B 113.2(10) . . ?
N2B C11B N9B 106.6(9) . . ?
N2B C11B C12B 129.6(10) . . ?
N9B C11B C12B 123.7(10) . . ?
C13B C12B N16B 106.0(9) . . ?
C13B C12B C11B 130.1(9) . . ?
N16B C12B C11B 123.8(9) . . ?
C12B C13B N14B 109.6(10) . . ?
C12B C13B Cu1 140.1(7) . . ?
N14B C13B Cu1 31.6(5) . . ?
C15B N14B C13B 105.4(9) . . ?
C15B N14B Cu1 126.6(7) . . ?
C13B N14B Cu1 126.4(7) . . ?
N16B C15B N14B 112.9(9) . . ?
N16B C15B Cu1 143.7(7) . . ?
N14B C15B Cu1 31.9(5) . . ?
C15B N16B C12B 106.1(8) . . ?
C15B N16B C17B 124.0(9) . . ?
C12B N16B C17B 127.3(9) . . ?
N16B C17B C18B 113.6(10) . . ?
C17B C18B C19B 112.9(10) . . ?
N2D O1D Cu1 122.7(6) . . ?
O1D N2D C11D 127.0(9) . . ?
O1D N2D C3D 121.3(8) . . ?
C11D N2D C3D 111.5(9) . . ?
O1D N2D Cu1 35.3(4) . . ?
C11D N2D Cu1 111.0(6) . . ?
C3D N2D Cu1 128.0(7) . . ?
N2D C3D C6D 100.0(8) . . ?
N2D C3D C4D 106.4(8) . . ?
C6D C3D C4D 114.3(10) . . ?
N2D C3D C5D 110.1(9) . . ?
C6D C3D C5D 113.6(9) . . ?
C4D C3D C5D 111.6(9) . . ?
C8D C6D N9D 108.5(10) . . ?
C8D C6D C3D 116.3(9) . . ?
N9D C6D C3D 100.1(8) . . ?
C8D C6D C7D 111.1(9) . . ?
N9D C6D C7D 105.1(8) . . ?
C3D C6D C7D 114.4(10) . . ?
O10D N9D C11D 124.5(9) . . ?
O10D N9D C6D 123.6(9) . . ?
C11D N9D C6D 111.5(9) . . ?
N2D C11D N9D 108.5(9) . . ?
N2D C11D C12D 128.6(10) . . ?
N9D C11D C12D 122.8(10) . . ?
C13D C12D N16D 106.6(9) . . ?
C13D C12D C11D 127.4(10) . . ?
N16D C12D C11D 125.9(10) . . ?
C12D C13D N14D 109.6(9) . . ?
C12D C13D Cu2 140.6(8) . . ?
N14D C13D Cu2 31.5(5) . . ?
C15D N14D C13D 105.0(9) . . ?
C15D N14D Cu2 127.2(8) . . ?
C13D N14D Cu2 127.1(7) . . ?
N16D C15D N14D 112.1(10) . . ?
N16D C15D Cu2 143.3(8) . . ?
N14D C15D Cu2 31.7(5) . . ?
C15D N16D C12D 106.5(9) . . ?
C15D N16D C17D 122.5(9) . . ?
C12D N16D C17D 129.6(9) . . ?
N16D C17D C18D 112.8(9) . . ?
C17D C18D C19D 111.5(10) . . ?
C2 O1 Cu2 123.9(7) . . ?
F1A C1 F2A 110.3(17) . . ?
F2 C1 F1 108.2(13) . . ?
F1A C1 F3A 104.7(17) . . ?
F2A C1 F3A 105.5(14) . . ?
F2 C1 F3 104.9(13) . . ?
F1 C1 F3 110.9(13) . . ?
F1A C1 C2 113.5(13) . . ?
F2A C1 C2 114.1(13) . . ?
F2 C1 C2 111.2(11) . . ?
F1 C1 C2 115.6(12) . . ?
F3A C1 C2 107.9(12) . . ?
F3 C1 C2 105.5(10) . . ?
O1 C2 C3 125.6(10) . . ?
O1 C2 C1 116.1(10) . . ?
C3 C2 C1 118.3(10) . . ?
O1 C2 Cu2 34.8(5) . . ?
C3 C2 Cu2 91.7(6) . . ?
C1 C2 Cu2 148.9(8) . . ?
C4 C3 C2 122.0(10) . . ?
C4 C3 Cu2 60.8(7) . . ?
C2 C3 Cu2 62.2(6) . . ?
O2 C4 C3 129.9(11) . . ?
O2 C4 C5 110.4(10) . . ?
C3 C4 C5 119.6(11) . . ?
O2 C4 Cu2 35.8(5) . . ?
C3 C4 Cu2 94.6(8) . . ?
C5 C4 Cu2 144.5(8) . . ?
F5 C5 F6 106.6(10) . . ?
F5 C5 F4 106.9(10) . . ?
F6 C5 F4 104.5(9) . . ?
F5 C5 C4 113.7(9) . . ?
F6 C5 C4 113.2(10) . . ?
F4 C5 C4 111.3(10) . . ?
C4 O2 Cu2 121.6(7) . . ?
C7 O3 Cu3 118.8(7) . . ?
F9 C6 F8 105.8(10) . . ?
F9 C6 F7 105.6(9) . . ?
F8 C6 F7 103.5(11) . . ?
F9 C6 C7 114.1(11) . . ?
F8 C6 C7 113.0(10) . . ?
F7 C6 C7 113.8(10) . . ?
O3 C7 C8 126.7(11) . . ?
O3 C7 C6 116.2(10) . . ?
C8 C7 C6 116.9(11) . . ?
O3 C7 Cu3 40.8(5) . . ?
C8 C7 Cu3 87.3(7) . . ?
C6 C7 Cu3 155.0(9) . . ?
C9 C8 C7 124.2(10) . . ?
O4 C9 C8 131.0(10) . . ?
O4 C9 C10 110.1(9) . . ?
C8 C9 C10 118.8(10) . . ?
O4 C9 Cu3 34.4(4) . . ?
C8 C9 Cu3 98.2(7) . . ?
C10 C9 Cu3 142.1(8) . . ?
F12 C10 F11 107.4(10) . . ?
F12 C10 F10 107.1(10) . . ?
F11 C10 F10 106.9(9) . . ?
F12 C10 C9 111.6(9) . . ?
F11 C10 C9 111.6(10) . . ?
F10 C10 C9 111.9(9) . . ?
C9 O4 Cu3 123.9(6) . . ?
C47 O19 Cu3 123.0(6) . . ?
F56 C46 F55 108.0(9) . . ?
F56 C46 F57 105.8(8) . . ?
F55 C46 F57 107.3(10) . . ?
F56 C46 C47 111.5(11) . . ?
F55 C46 C47 111.8(9) . . ?
F57 C46 C47 112.2(9) . . ?
O19 C47 C48 130.3(10) . . ?
O19 C47 C46 110.6(9) . . ?
C48 C47 C46 119.1(10) . . ?
O19 C47 Cu3 35.0(4) . . ?
C48 C47 Cu3 95.6(7) . . ?
C46 C47 Cu3 144.6(7) . . ?
C47 C48 C49 119.9(10) . . ?
O20 C49 C48 126.7(10) . . ?
O20 C49 C50 115.1(10) . . ?
C48 C49 C50 118.2(9) . . ?
O20 C49 Cu3 34.2(5) . . ?
C48 C49 Cu3 93.4(6) . . ?
C50 C49 Cu3 147.5(8) . . ?
F60 C50 F58 105.4(10) . . ?
F60 C50 F59 106.6(10) . . ?
F58 C50 F59 108.6(11) . . ?
F60 C50 C49 113.6(10) . . ?
F58 C50 C49 110.7(10) . . ?
F59 C50 C49 111.6(10) . . ?
C49 O20 Cu3 125.2(7) . . ?
O1A N2A C11A 126.5(9) . . ?
O1A N2A C3A 122.1(8) . . ?
C11A N2A C3A 110.6(9) . . ?
N2A C3A C6A 100.1(8) . . ?
N2A C3A C5A 110.0(9) . . ?
C6A C3A C5A 116.8(9) . . ?
N2A C3A C4A 105.9(9) . . ?
C6A C3A C4A 112.7(10) . . ?
C5A C3A C4A 110.3(9) . . ?
C3A C6A C8A 115.9(9) . . ?
C3A C6A N10A 100.3(8) . . ?
C8A C6A N10A 110.0(10) . . ?
C3A C6A C7A 114.0(10) . . ?
C8A C6A C7A 110.2(9) . . ?
N10A C6A C7A 105.4(8) . . ?
N10A O10A Cu2 118.9(6) . 2_565 ?
C11A N10A O10A 128.8(9) . . ?
C11A N10A C6A 109.7(9) . . ?
O10A N10A C6A 121.4(8) . . ?
N10A C11A N2A 109.9(9) . . ?
N10A C11A C12A 126.2(10) . . ?
N2A C11A C12A 123.4(10) . . ?
C13A C12A N16A 109.6(10) . . ?
C13A C12A C11A 126.0(10) . . ?
N16A C12A C11A 124.3(9) . . ?
C12A C13A N14A 108.5(10) . . ?
C12A C13A Cu3 139.1(8) . . ?
N14A C13A Cu3 31.4(5) . . ?
C15A N14A C13A 105.8(9) . . ?
C15A N14A Cu3 125.6(7) . . ?
C13A N14A Cu3 127.1(7) . . ?
N14A C15A N16A 110.9(9) . . ?
N14A C15A Cu3 32.8(5) . . ?
N16A C15A Cu3 143.0(7) . . ?
C15A N16A C12A 105.1(9) . . ?
C15A N16A C17A 123.2(8) . . ?
C12A N16A C17A 129.3(9) . . ?
N16A C17A C18A 111.3(9) . . ?
C19A C18A C17A 114.8(9) . . ?
C12 O5 Cu1 125.7(7) . . ?
F14 C11 F15 108.1(10) . . ?
F14 C11 F13 105.4(10) . . ?
F15 C11 F13 105.5(9) . . ?
F14 C11 C12 114.4(10) . . ?
F15 C11 C12 111.6(10) . . ?
F13 C11 C12 111.2(10) . . ?
O5 C12 C13 126.5(10) . . ?
O5 C12 C11 113.6(10) . . ?
C13 C12 C11 119.1(11) . . ?
O5 C12 Cu1 33.4(5) . . ?
C13 C12 Cu1 96.1(7) . . ?
C11 C12 Cu1 144.6(8) . . ?
C12 C13 C14 122.5(11) . . ?
O6 C14 C13 129.8(10) . . ?
O6 C14 C15 111.4(9) . . ?
C13 C14 C15 118.8(10) . . ?
O6 C14 Cu1 40.0(5) . . ?
C13 C14 Cu1 91.6(7) . . ?
C15 C14 Cu1 146.4(8) . . ?
F17 C15 F18 108.9(10) . . ?
F17 C15 F16 109.9(9) . . ?
F18 C15 F16 103.8(9) . . ?
F17 C15 C14 111.2(10) . . ?
F18 C15 C14 110.6(9) . . ?
F16 C15 C14 112.2(9) . . ?
C14 O6 Cu1 119.0(6) . . ?
C17 O7 Cu1 115.0(7) . . ?
F20 C16 F19 104.5(9) . . ?
F20 C16 F21 106.2(11) . . ?
F19 C16 F21 108.1(10) . . ?
F20 C16 C17 110.5(10) . . ?
F19 C16 C17 111.1(11) . . ?
F21 C16 C17 115.7(10) . . ?
O7 C17 C18 128.2(10) . . ?
O7 C17 C16 116.6(10) . . ?
C18 C17 C16 114.8(9) . . ?
O7 C17 Cu1 44.1(5) . . ?
C18 C17 Cu1 89.2(6) . . ?
C16 C17 Cu1 151.9(8) . . ?
C19 C18 C17 121.1(9) . . ?
O8 C19 C18 131.0(10) . . ?
O8 C19 C20 111.4(9) . . ?
C18 C19 C20 117.5(10) . . ?
O8 C19 Cu1 33.7(5) . . ?
C18 C19 Cu1 98.8(7) . . ?
C20 C19 Cu1 142.4(8) . . ?
F24 C20 F23 107.3(10) . . ?
F24 C20 F22 105.7(10) . . ?
F23 C20 F22 104.1(10) . . ?
F24 C20 C19 115.1(10) . . ?
F23 C20 C19 111.9(10) . . ?
F22 C20 C19 111.9(10) . . ?
C19 O8 Cu1 125.0(7) . . ?
C22 O9 Cu2 124.3(6) . . ?
F26 C21 F27 108.4(10) . . ?
F26 C21 F25 104.6(11) . . ?
F27 C21 F25 107.2(9) . . ?
F26 C21 C22 112.8(10) . . ?
F27 C21 C22 114.8(10) . . ?
F25 C21 C22 108.5(10) . . ?
O9 C22 C23 130.5(10) . . ?
O9 C22 C21 111.9(9) . . ?
C23 C22 C21 117.6(10) . . ?
O9 C22 Cu2 34.2(4) . . ?
C23 C22 Cu2 97.5(7) . . ?
C21 C22 Cu2 143.8(8) . . ?
C22 C23 C24 124.7(10) . . ?
O10 C24 C23 127.9(11) . . ?
O10 C24 C25 116.8(10) . . ?
C23 C24 C25 115.3(11) . . ?
O10 C24 Cu2 41.7(6) . . ?
C23 C24 Cu2 88.1(7) . . ?
C25 C24 Cu2 153.8(8) . . ?
F28 C25 F30 107.9(11) . . ?
F28 C25 F29 105.5(11) . . ?
F30 C25 F29 105.9(10) . . ?
F28 C25 C24 114.4(10) . . ?
F30 C25 C24 109.7(10) . . ?
F29 C25 C24 113.0(11) . . ?
C24 O10 Cu2 118.1(7) . . ?
O24 Cu4 N14E 172.4(4) . . ?
O24 Cu4 O16 87.8(3) . . ?
N14E Cu4 O16 92.5(3) . . ?
O24 Cu4 O23 89.6(3) . . ?
N14E Cu4 O23 91.6(3) . . ?
O16 Cu4 O23 168.5(3) . . ?
O24 Cu4 O15 89.9(3) . . ?
N14E Cu4 O15 97.6(3) . . ?
O16 Cu4 O15 85.4(3) . . ?
O23 Cu4 O15 83.4(3) . . ?
O24 Cu4 O10C 92.7(3) . . ?
N14E Cu4 O10C 79.7(3) . . ?
O16 Cu4 O10C 91.2(3) . . ?
O23 Cu4 O10C 100.1(3) . . ?
O15 Cu4 O10C 175.6(3) . . ?
N14F Cu5 O12 171.1(3) . . ?
N14F Cu5 O14 91.9(3) . . ?
O12 Cu5 O14 88.8(3) . . ?
N14F Cu5 O11 89.8(3) . . ?
O12 Cu5 O11 90.8(3) . . ?
O14 Cu5 O11 171.1(3) . . ?
N14F Cu5 O13 99.9(3) . . ?
O12 Cu5 O13 88.9(3) . . ?
O14 Cu5 O13 86.7(3) . . ?
O11 Cu5 O13 84.5(3) . . ?
N14F Cu5 O1E 79.7(3) . . ?
O12 Cu5 O1E 91.5(3) . . ?
O14 Cu5 O1E 90.6(3) . . ?
O11 Cu5 O1E 98.3(3) . . ?
O13 Cu5 O1E 177.2(3) . . ?
O18 Cu6 O21 88.4(3) . . ?
O18 Cu6 O22 172.0(3) . . ?
O21 Cu6 O22 91.3(3) . . ?
O18 Cu6 N14C 91.8(3) . . ?
O21 Cu6 N14C 170.3(3) . . ?
O22 Cu6 N14C 89.8(3) . . ?
O18 Cu6 O17 86.2(3) . . ?
O21 Cu6 O17 86.3(3) . . ?
O22 Cu6 O17 85.8(3) . . ?
N14C Cu6 O17 103.4(3) . . ?
O18 Cu6 O1F 95.2(3) . 4_465 ?
O21 Cu6 O1F 90.2(3) . 4_465 ?
O22 Cu6 O1F 92.7(3) . 4_465 ?
N14C Cu6 O1F 80.1(3) . 4_465 ?
O17 Cu6 O1F 176.3(3) . 4_465 ?
N2E O1E Cu5 124.0(6) . . ?
O1E N2E C11E 128.3(9) . . ?
O1E N2E C3E 121.9(9) . . ?
C11E N2E C3E 109.6(9) . . ?
C4E C3E N2E 110.8(9) . . ?
C4E C3E C5E 109.7(9) . . ?
N2E C3E C5E 105.9(8) . . ?
C4E C3E C6E 116.6(9) . . ?
N2E C3E C6E 99.1(8) . . ?
C5E C3E C6E 113.7(9) . . ?
C8E C6E N9E 104.9(8) . . ?
C8E C6E C7E 112.3(9) . . ?
N9E C6E C7E 110.6(9) . . ?
C8E C6E C3E 113.0(9) . . ?
N9E C6E C3E 100.7(8) . . ?
C7E C6E C3E 114.2(8) . . ?
O10E N9E C11E 127.2(9) . . ?
O10E N9E C6E 122.3(8) . . ?
C11E N9E C6E 110.4(9) . . ?
N9E C11E N2E 111.0(9) . . ?
N9E C11E C12E 122.9(10) . . ?
N2E C11E C12E 126.0(10) . . ?
C13E C12E N16E 107.1(9) . . ?
C13E C12E C11E 128.0(10) . . ?
N16E C12E C11E 124.9(9) . . ?
N14E C13E C12E 110.3(10) . . ?
N14E C13E Cu4 30.3(5) . . ?
C12E C13E Cu4 139.8(8) . . ?
C15E N14E C13E 105.0(9) . . ?
C15E N14E Cu4 124.9(7) . . ?
C13E N14E Cu4 129.1(7) . . ?
N14E C15E N16E 112.9(9) . . ?
N14E C15E Cu4 33.2(5) . . ?
N16E C15E Cu4 145.2(7) . . ?
C15E N16E C12E 104.7(8) . . ?
C15E N16E C17E 125.1(9) . . ?
C12E N16E C17E 129.4(9) . . ?
N16E C17E C18E 109.4(10) . . ?
C17E C18E C19E 116.3(11) . . ?
O1C N2C C11C 124.7(9) . . ?
O1C N2C C3C 122.5(9) . . ?
C11C N2C C3C 112.0(10) . . ?
N2C C3C C4C 106.9(9) . . ?
N2C C3C C5C 111.8(10) . . ?
C4C C3C C5C 109.6(10) . . ?
N2C C3C C6C 100.6(9) . . ?
C4C C3C C6C 112.7(10) . . ?
C5C C3C C6C 114.7(9) . . ?
N9C C6C C8C 111.9(10) . . ?
N9C C6C C3C 100.3(8) . . ?
C8C C6C C3C 117.9(10) . . ?
N9C C6C C7C 104.7(9) . . ?
C8C C6C C7C 107.5(9) . . ?
C3C C6C C7C 113.7(10) . . ?
O10C N9C C11C 125.8(9) . . ?
O10C N9C C6C 122.4(9) . . ?
C11C N9C C6C 111.8(10) . . ?
N9C O10C Cu4 119.4(6) . . ?
N9C C11C N2C 107.7(10) . . ?
N9C C11C C12C 128.7(11) . . ?
N2C C11C C12C 123.7(11) . . ?
C13C C12C N16C 107.5(9) . . ?
C13C C12C C11C 127.6(10) . . ?
N16C C12C C11C 124.9(9) . . ?
C12C C13C N14C 109.3(10) . . ?
C12C C13C Cu6 140.0(8) . . ?
N14C C13C Cu6 31.6(5) . . ?
C15C N14C C13C 104.9(9) . . ?
C15C N14C Cu6 126.1(7) . . ?
C13C N14C Cu6 127.1(7) . . ?
N16C C15C N14C 112.1(10) . . ?
N16C C15C Cu6 143.7(8) . . ?
N14C C15C Cu6 32.6(5) . . ?
C15C N16C C12C 106.1(9) . . ?
C15C N16C C17C 125.3(9) . . ?
C12C N16C C17C 127.2(9) . . ?
N16C C17C C18C 110.5(10) . . ?
C17C C18C C19C 114.5(10) . . ?
C52 O21 Cu6 122.7(7) . . ?
F62 C51 F61 106.8(8) . . ?
F62 C51 F63 105.7(9) . . ?
F61 C51 F63 105.6(9) . . ?
F62 C51 C52 115.4(9) . . ?
F61 C51 C52 110.9(10) . . ?
F63 C51 C52 111.8(9) . . ?
O21 C52 C53 130.3(10) . . ?
O21 C52 C51 112.9(9) . . ?
C53 C52 C51 116.7(10) . . ?
O21 C52 Cu6 35.5(5) . . ?
C53 C52 Cu6 95.2(7) . . ?
C51 C52 Cu6 146.8(7) . . ?
C54 C53 C52 117.4(10) . . ?
O22 C54 C53 132.6(10) . . ?
O22 C54 C55 111.3(10) . . ?
C53 C54 C55 115.8(10) . . ?
O22 C54 Cu6 36.2(5) . . ?
C53 C54 Cu6 96.8(7) . . ?
C55 C54 Cu6 145.0(8) . . ?
F66 C55 F65 110.4(11) . . ?
F66 C55 F64 105.5(11) . . ?
F65 C55 F64 103.7(11) . . ?
F66 C55 C54 114.1(11) . . ?
F65 C55 C54 111.4(11) . . ?
F64 C55 C54 111.1(10) . . ?
C54 O22 Cu6 122.0(7) . . ?
C57 O23 Cu4 120.0(7) . . ?
F68 C56 F67 109.7(9) . . ?
F68 C56 F69 105.8(10) . . ?
F67 C56 F69 107.3(10) . . ?
F68 C56 C57 110.4(9) . . ?
F67 C56 C57 111.7(9) . . ?
F69 C56 C57 111.7(9) . . ?
O23 C57 C58 130.4(10) . . ?
O23 C57 C56 112.1(9) . . ?
C58 C57 C56 117.5(9) . . ?
O23 C57 Cu4 38.0(5) . . ?
C58 C57 Cu4 94.3(6) . . ?
C56 C57 Cu4 146.1(8) . . ?
C59 C58 C57 119.2(9) . . ?
O24 C59 C58 129.4(10) . . ?
O24 C59 C60 112.1(9) . . ?
C58 C59 C60 118.5(10) . . ?
O24 C59 Cu4 34.6(5) . . ?
C58 C59 Cu4 95.7(7) . . ?
C60 C59 Cu4 144.6(8) . . ?
F70 C60 F71 107.2(10) . . ?
F70 C60 F72 107.0(11) . . ?
F71 C60 F72 106.8(10) . . ?
F70 C60 C59 111.8(10) . . ?
F71 C60 C59 112.9(11) . . ?
F72 C60 C59 110.8(10) . . ?
C59 O24 Cu4 123.2(7) . . ?
C27 O11 Cu5 119.8(7) . . ?
F32 C26 F33 109.7(10) . . ?
F32 C26 F31 105.5(10) . . ?
F33 C26 F31 105.9(9) . . ?
F32 C26 C27 112.8(10) . . ?
F33 C26 C27 112.4(9) . . ?
F31 C26 C27 110.1(9) . . ?
O11 C27 C28 129.3(11) . . ?
O11 C27 C26 111.6(10) . . ?
C28 C27 C26 118.7(10) . . ?
O11 C27 Cu5 37.5(5) . . ?
C28 C27 Cu5 95.2(7) . . ?
C26 C27 Cu5 145.0(8) . . ?
C27 C28 C29 120.6(11) . . ?
C27 C28 Cu5 60.3(7) . . ?
C29 C28 Cu5 60.9(6) . . ?
O12 C29 C28 129.6(10) . . ?
O12 C29 C30 112.0(9) . . ?
C28 C29 C30 118.3(10) . . ?
O12 C29 Cu5 35.9(5) . . ?
C28 C29 Cu5 94.2(7) . . ?
C30 C29 Cu5 146.5(7) . . ?
F34 C30 F36 106.7(9) . . ?
F34 C30 F35 107.0(9) . . ?
F36 C30 F35 107.0(9) . . ?
F34 C30 C29 111.9(9) . . ?
F36 C30 C29 110.0(10) . . ?
F35 C30 C29 113.9(9) . . ?
C29 O12 Cu5 121.4(7) . . ?
C32 O13 Cu5 116.6(7) . . ?
F39 C31 F37 108.8(11) . . ?
F39 C31 F38 109.3(10) . . ?
F37 C31 F38 106.2(9) . . ?
F39 C31 C32 111.3(10) . . ?
F37 C31 C32 110.4(10) . . ?
F38 C31 C32 110.6(11) . . ?
O13 C32 C33 131.0(10) . . ?
O13 C32 C31 114.1(10) . . ?
C33 C32 C31 114.3(10) . . ?
O13 C32 Cu5 42.3(5) . . ?
C33 C32 Cu5 90.8(7) . . ?
C31 C32 Cu5 154.4(8) . . ?
C34 C33 C32 120.9(11) . . ?
O14 C34 C33 132.0(11) . . ?
O14 C34 C35 111.4(9) . . ?
C33 C34 C35 116.6(10) . . ?
O14 C34 Cu5 34.5(5) . . ?
C33 C34 Cu5 98.3(7) . . ?
C35 C34 Cu5 144.7(8) . . ?
F40 C35 F42 107.3(10) . . ?
F40 C35 F41 104.6(9) . . ?
F42 C35 F41 108.0(9) . . ?
F40 C35 C34 114.4(9) . . ?
F42 C35 C34 110.6(9) . . ?
F41 C35 C34 111.5(10) . . ?
C34 O14 Cu5 124.4(7) . . ?
N2F O1F Cu6 119.6(6) . 4_564 ?
O1F N2F C11F 125.0(8) . . ?
O1F N2F C3F 122.8(8) . . ?
C11F N2F C3F 111.9(9) . . ?
N2F C3F C4F 106.2(8) . . ?
N2F C3F C5F 109.2(9) . . ?
C4F C3F C5F 111.1(9) . . ?
N2F C3F C6F 99.9(8) . . ?
C4F C3F C6F 115.0(10) . . ?
C5F C3F C6F 114.3(9) . . ?
C8F C6F C7F 109.0(9) . . ?
C8F C6F N9F 106.0(8) . . ?
C7F C6F N9F 108.3(9) . . ?
C8F C6F C3F 115.9(9) . . ?
C7F C6F C3F 116.6(9) . . ?
N9F C6F C3F 99.9(8) . . ?
O10F N9F C11F 125.4(9) . . ?
O10F N9F C6F 124.9(8) . . ?
C11F N9F C6F 109.0(9) . . ?
N2F C11F N9F 108.2(9) . . ?
N2F C11F C12F 130.1(10) . . ?
N9F C11F C12F 121.7(10) . . ?
C13F C12F N16F 107.1(9) . . ?
C13F C12F C11F 127.0(9) . . ?
N16F C12F C11F 125.8(9) . . ?
C12F C13F N14F 109.3(9) . . ?
C12F C13F Cu5 139.5(7) . . ?
N14F C13F Cu5 31.2(4) . . ?
C15F N14F C13F 104.7(8) . . ?
C15F N14F Cu5 127.2(7) . . ?
C13F N14F Cu5 126.8(7) . . ?
N14F C15F N16F 113.0(9) . . ?
N14F C15F Cu5 31.5(5) . . ?
N16F C15F Cu5 143.4(7) . . ?
C15F N16F C12F 105.9(8) . . ?
C15F N16F C17F 125.1(9) . . ?
C12F N16F C17F 127.1(9) . . ?
N16F C17F C18F 109.5(10) . . ?
C17F C18F C19F 113.5(9) . . ?
C37 O15 Cu4 116.3(8) . . ?
F43 C36 F44 108.1(14) . . ?
F43 C36 F45 107.6(12) . . ?
F44 C36 F45 104.8(13) . . ?
F43 C36 C37 111.2(13) . . ?
F44 C36 C37 116.1(11) . . ?
F45 C36 C37 108.5(12) . . ?
O15 C37 C38 130.8(11) . . ?
O15 C37 C36 114.3(11) . . ?
C38 C37 C36 114.8(11) . . ?
O15 C37 Cu4 42.9(6) . . ?
C38 C37 Cu4 90.3(7) . . ?
C36 C37 Cu4 150.9(9) . . ?
C39 C38 C37 123.2(10) . . ?
O16 C39 C38 129.4(10) . . ?
O16 C39 C40 112.2(10) . . ?
C38 C39 C40 118.4(10) . . ?
O16 C39 Cu4 34.8(4) . . ?
C38 C39 Cu4 96.2(7) . . ?
C40 C39 Cu4 142.7(8) . . ?
F47 C40 F48 108.7(10) . . ?
F47 C40 F46 107.5(11) . . ?
F48 C40 F46 107.3(10) . . ?
F47 C40 C39 110.3(10) . . ?
F48 C40 C39 112.7(10) . . ?
F46 C40 C39 110.0(10) . . ?
C39 O16 Cu4 123.8(6) . . ?
C42 O17 Cu6 116.7(7) . . ?
F50 C41 F51 107.4(9) . . ?
F50 C41 F49 107.0(10) . . ?
F51 C41 F49 105.2(11) . . ?
F50 C41 C42 113.6(11) . . ?
F51 C41 C42 111.8(10) . . ?
F49 C41 C42 111.4(9) . . ?
O17 C42 C43 130.4(11) . . ?
O17 C42 C41 116.4(10) . . ?
C43 C42 C41 113.1(10) . . ?
O17 C42 Cu6 42.8(5) . . ?
C43 C42 Cu6 88.7(7) . . ?
C41 C42 Cu6 155.1(8) . . ?
C44 C43 C42 122.6(10) . . ?
O18 C44 C43 130.6(10) . . ?
O18 C44 C45 112.9(10) . . ?
C43 C44 C45 116.5(10) . . ?
O18 C44 Cu6 34.2(4) . . ?
C43 C44 Cu6 98.2(7) . . ?
C45 C44 Cu6 143.8(8) . . ?
F54 C45 F53 107.4(10) . . ?
F54 C45 F52 107.6(11) . . ?
F53 C45 F52 107.9(10) . . ?
F54 C45 C44 110.6(10) . . ?
F53 C45 C44 113.6(11) . . ?
F52 C45 C44 109.6(10) . . ?
C44 O18 Cu6 125.2(7) . . ?
O11S C11S C12S 125.3(6) . . ?
O11S C11S C13S 120.9(6) . . ?
C12S C11S C13S 113.3(6) . . ?
O21S C21S C23S 121.7(12) . . ?
O21S C21S C22S 121.1(11) . . ?
C23S C21S C22S 117.2(11) . . ?
O31S C31S C33S 126.4(11) . . ?
O31S C31S C32S 120.3(12) . . ?
C33S C31S C32S 113.2(10) . . ?
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 N14B 1.922(8) . ?
Cu1 O8 1.933(7) . ?
Cu1 O5 2.016(7) . ?
Cu1 O1D 2.025(7) . ?
Cu1 O6 2.258(7) . ?
Cu1 O7 2.344(7) . ?
Cu2 O2 1.933(7) . ?
Cu2 N14D 1.951(8) . ?
Cu2 O1 1.957(7) . ?
Cu2 O9 1.984(7) . ?
Cu2 O10 2.346(8) . ?
Cu2 O10A 2.449(8) 2_564 ?
Cu3 O19 1.947(7) . ?
Cu3 N14A 1.950(9) . ?
Cu3 O20 1.971(7) . ?
Cu3 O4 1.972(7) . ?
Cu3 O3 2.346(8) . ?
Cu3 O1B 2.460(8) 1_455 ?
O1B N2B 1.303(10) . ?
N2B C11B 1.333(12) . ?
N2B C3B 1.502(12) . ?
C3B C5B 1.505(14) . ?
C3B C6B 1.533(15) . ?
C3B C4B 1.559(14) . ?
C6B N9B 1.502(12) . ?
C6B C8B 1.534(15) . ?
C6B C7B 1.573(13) . ?
N9B O10B 1.279(10) . ?
N9B C11B 1.360(13) . ?
C11B C12B 1.430(13) . ?
C12B C13B 1.357(13) . ?
C12B N16B 1.409(12) . ?
C13B N14B 1.374(12) . ?
N14B C15B 1.328(12) . ?
C15B N16B 1.320(13) . ?
N16B C17B 1.458(13) . ?
C17B C18B 1.503(16) . ?
C18B C19B 1.527(16) . ?
O1D N2D 1.317(11) . ?
N2D C11D 1.325(12) . ?
N2D C3D 1.524(12) . ?
C3D C6D 1.535(14) . ?
C3D C4D 1.535(14) . ?
C3D C5D 1.537(15) . ?
C6D C8D 1.482(15) . ?
C6D N9D 1.516(13) . ?
C6D C7D 1.552(14) . ?
N9D O10D 1.263(10) . ?
N9D C11D 1.359(12) . ?
C11D C12D 1.442(14) . ?
C12D C13D 1.325(14) . ?
C12D N16D 1.397(12) . ?
C13D N14D 1.364(12) . ?
N14D C15D 1.339(13) . ?
C15D N16D 1.293(13) . ?
N16D C17D 1.460(13) . ?
C17D C18D 1.540(17) . ?
C18D C19D 1.555(17) . ?
O1 C2 1.247(12) . ?
C1 F1A 1.20(2) . ?
C1 F2A 1.30(2) . ?
C1 F2 1.297(16) . ?
C1 F1 1.307(18) . ?
C1 F3A 1.38(2) . ?
C1 F3 1.438(19) . ?
C1 C2 1.527(15) . ?
C2 C3 1.416(14) . ?
C3 C4 1.344(14) . ?
C4 O2 1.273(12) . ?
C4 C5 1.528(15) . ?
C5 F5 1.319(13) . ?
C5 F6 1.331(12) . ?
C5 F4 1.350(12) . ?
O3 C7 1.253(12) . ?
C6 F9 1.324(12) . ?
C6 F8 1.343(14) . ?
C6 F7 1.365(13) . ?
C6 C7 1.488(16) . ?
C7 C8 1.417(15) . ?
C8 C9 1.387(14) . ?
C9 O4 1.294(11) . ?
C9 C10 1.528(14) . ?
C10 F12 1.285(12) . ?
C10 F11 1.336(13) . ?
C10 F10 1.375(12) . ?
O19 C47 1.270(11) . ?
C46 F56 1.335(12) . ?
C46 F55 1.335(13) . ?
C46 F57 1.340(11) . ?
C46 C47 1.523(15) . ?
C47 C48 1.377(13) . ?
C48 C49 1.435(14) . ?
C49 O20 1.232(11) . ?
C49 C50 1.507(15) . ?
C50 F60 1.312(13) . ?
C50 F58 1.325(14) . ?
C50 F59 1.326(13) . ?
O1A N2A 1.263(10) . ?
N2A C11A 1.342(13) . ?
N2A C3A 1.507(13) . ?
C3A C6A 1.514(15) . ?
C3A C5A 1.527(15) . ?
C3A C4A 1.534(15) . ?
C6A C8A 1.526(14) . ?
C6A N10A 1.527(13) . ?
C6A C7A 1.559(14) . ?
O10A N10A 1.323(10) . ?
N10A C11A 1.316(13) . ?
C11A C12A 1.493(14) . ?
C12A C13A 1.304(14) . ?
C12A N16A 1.365(12) . ?
C13A N14A 1.377(12) . ?
N14A C15A 1.324(12) . ?
C15A N16A 1.345(12) . ?
N16A C17A 1.470(12) . ?
C17A C18A 1.519(15) . ?
C18A C19A 1.505(15) . ?
O5 C12 1.304(13) . ?
C11 F14 1.318(13) . ?
C11 F15 1.331(12) . ?
C11 F13 1.351(12) . ?
C11 C12 1.516(16) . ?
C12 C13 1.377(15) . ?
C13 C14 1.387(14) . ?
C14 O6 1.257(12) . ?
C14 C15 1.554(15) . ?
C15 F17 1.314(14) . ?
C15 F18 1.328(12) . ?
C15 F16 1.360(12) . ?
O7 C17 1.202(12) . ?
C16 F20 1.333(13) . ?
C16 F19 1.335(13) . ?
C16 F21 1.339(12) . ?
C16 C17 1.534(15) . ?
C17 C18 1.445(14) . ?
C18 C19 1.382(13) . ?
C19 O8 1.269(11) . ?
C19 C20 1.508(14) . ?
C20 F24 1.337(13) . ?
C20 F23 1.339(13) . ?
C20 F22 1.341(13) . ?
O9 C22 1.295(11) . ?
C21 F26 1.314(13) . ?
C21 F27 1.317(12) . ?
C21 F25 1.396(14) . ?
C21 C22 1.506(14) . ?
C22 C23 1.367(14) . ?
C23 C24 1.429(14) . ?
C24 O10 1.214(12) . ?
C24 C25 1.542(16) . ?
C25 F28 1.311(13) . ?
C25 F30 1.320(13) . ?
C25 F29 1.334(14) . ?
Cu4 O24 1.939(7) . ?
Cu4 N14E 1.955(8) . ?
Cu4 O16 2.011(7) . ?
Cu4 O23 2.034(7) . ?
Cu4 O15 2.302(8) . ?
Cu4 O10C 2.360(8) . ?
Cu5 N14F 1.941(9) . ?
Cu5 O12 1.966(7) . ?
Cu5 O14 1.983(7) . ?
Cu5 O11 2.000(7) . ?
Cu5 O13 2.291(8) . ?
Cu5 O1E 2.376(8) . ?
Cu6 O18 1.974(7) . ?
Cu6 O21 1.975(7) . ?
Cu6 O22 1.979(7) . ?
Cu6 N14C 1.981(9) . ?
Cu6 O17 2.336(7) . ?
Cu6 O1F 2.427(8) 4_465 ?
O1E N2E 1.286(11) . ?
N2E C11E 1.360(13) . ?
N2E C3E 1.530(13) . ?
C3E C4E 1.511(15) . ?
C3E C5E 1.546(14) . ?
C3E C6E 1.580(14) . ?
C6E C8E 1.490(15) . ?
C6E N9E 1.510(13) . ?
C6E C7E 1.536(14) . ?
N9E O10E 1.284(10) . ?
N9E C11E 1.341(12) . ?
C11E C12E 1.464(14) . ?
C12E C13E 1.368(14) . ?
C12E N16E 1.388(12) . ?
C13E N14E 1.363(12) . ?
N14E C15E 1.333(12) . ?
C15E N16E 1.368(12) . ?
N16E C17E 1.469(13) . ?
C17E C18E 1.496(18) . ?
C18E C19E 1.533(18) . ?
O1C N2C 1.294(11) . ?
N2C C11C 1.363(13) . ?
N2C C3C 1.480(13) . ?
C3C C4C 1.488(15) . ?
C3C C5C 1.531(15) . ?
C3C C6C 1.554(16) . ?
C6C N9C 1.489(13) . ?
C6C C8C 1.538(15) . ?
C6C C7C 1.555(15) . ?
N9C O10C 1.297(11) . ?
N9C C11C 1.353(14) . ?
C11C C12C 1.456(14) . ?
C12C C13C 1.342(14) . ?
C12C N16C 1.379(12) . ?
C13C N14C 1.371(12) . ?
N14C C15C 1.341(12) . ?
C15C N16C 1.324(12) . ?
N16C C17C 1.488(13) . ?
C17C C18C 1.495(16) . ?
C18C C19C 1.532(17) . ?
O21 C52 1.260(12) . ?
C51 F62 1.344(12) . ?
C51 F61 1.346(12) . ?
C51 F63 1.363(11) . ?
C51 C52 1.515(15) . ?
C52 C53 1.412(14) . ?
C53 C54 1.374(14) . ?
C54 O22 1.248(12) . ?
C54 C55 1.558(16) . ?
C55 F66 1.279(14) . ?
C55 F65 1.316(14) . ?
C55 F64 1.317(13) . ?
O23 C57 1.241(11) . ?
C56 F68 1.315(13) . ?
C56 F67 1.333(12) . ?
C56 F69 1.351(11) . ?
C56 C57 1.559(15) . ?
C57 C58 1.406(13) . ?
C58 C59 1.357(13) . ?
C59 O24 1.290(12) . ?
C59 C60 1.541(15) . ?
C60 F70 1.324(13) . ?
C60 F71 1.328(13) . ?
C60 F72 1.341(13) . ?
O11 C27 1.267(12) . ?
C26 F32 1.306(12) . ?
C26 F33 1.324(12) . ?
C26 F31 1.366(12) . ?
C26 C27 1.543(15) . ?
C27 C28 1.359(14) . ?
C28 C29 1.379(14) . ?
C29 O12 1.292(11) . ?
C29 C30 1.540(14) . ?
C30 F34 1.330(12) . ?
C30 F36 1.331(12) . ?
C30 F35 1.337(11) . ?
O13 C32 1.230(12) . ?
C31 F39 1.317(14) . ?
C31 F37 1.349(12) . ?
C31 F38 1.350(13) . ?
C31 C32 1.567(16) . ?
C32 C33 1.406(14) . ?
C33 C34 1.380(14) . ?
C34 O14 1.256(12) . ?
C34 C35 1.528(15) . ?
C35 F40 1.331(12) . ?
C35 F42 1.337(12) . ?
C35 F41 1.346(12) . ?
O1F N2F 1.311(11) . ?
N2F C11F 1.358(13) . ?
N2F C3F 1.485(13) . ?
C3F C4F 1.523(14) . ?
C3F C5F 1.554(15) . ?
C3F C6F 1.555(15) . ?
C6F C8F 1.502(14) . ?
C6F C7F 1.516(14) . ?
C6F N9F 1.532(13) . ?
N9F O10F 1.269(11) . ?
N9F C11F 1.385(13) . ?
C11F C12F 1.437(14) . ?
C12F C13F 1.388(13) . ?
C12F N16F 1.394(12) . ?
C13F N14F 1.396(12) . ?
N14F C15F 1.352(12) . ?
C15F N16F 1.358(12) . ?
N16F C17F 1.460(13) . ?
C17F C18F 1.515(16) . ?
C18F C19F 1.584(16) . ?
O15 C37 1.204(12) . ?
C36 F43 1.267(15) . ?
C36 F44 1.298(15) . ?
C36 F45 1.306(15) . ?
C36 C37 1.554(17) . ?
C37 C38 1.414(14) . ?
C38 C39 1.341(14) . ?
C39 O16 1.290(12) . ?
C39 C40 1.542(14) . ?
C40 F47 1.330(13) . ?
C40 F48 1.337(13) . ?
C40 F46 1.347(14) . ?
O17 C42 1.203(12) . ?
C41 F50 1.321(13) . ?
C41 F51 1.332(12) . ?
C41 F49 1.367(13) . ?
C41 C42 1.532(15) . ?
C42 C43 1.421(15) . ?
C43 C44 1.377(15) . ?
C44 O18 1.236(11) . ?
C44 C45 1.546(15) . ?
C45 F54 1.313(14) . ?
C45 F53 1.348(12) . ?
C45 F52 1.363(13) . ?
C11S O11S 1.182(8) . ?
C11S C12S 1.486(11) . ?
C11S C13S 1.554(9) . ?
O21S C21S 1.208(13) . ?
C21S C23S 1.490(14) . ?
C21S C22S 1.547(16) . ?
O31S C31S 1.196(13) . ?
C31S C33S 1.490(16) . ?
C31S C32S 1.527(13) . ?
