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#$Date: 2024-09-06 03:54:03 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716632.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_7716632
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            'C23.5 H23.5 Cl1.5 Cu F12 N4 O6'
_chemical_formula_weight         802.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.6386(6)
_cell_length_b                   45.1154(13)
_cell_length_c                   12.6581(3)
_cell_measurement_reflns_used    5955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.22
_cell_measurement_theta_min      2.29
_cell_volume                     12928.3(6)
_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 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0737
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30065
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.763
_diffrn_reflns_theta_min         1.806
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.5014
_exptl_absorpt_correction_T_min  0.4265
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             6448
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
; 
 Flack x determined using 1340 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0537
_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)+(0.0679P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                3830
_reflns_number_total             7908
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01861c2.cif
_cod_data_source_block           100s
_cod_depositor_comments
'Adding full bibliography for 7716620--7716632.cif.'
_cod_original_formula_sum        'C23.50 H23.50 Cl1.50 Cu F12 N4 O6'
_cod_database_code               7716632
_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. 
;
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.939
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.35621(4) 0.90604(2) -0.07947(8) 0.0544(3) Uani 1 1 d . . . . .
O1 O 0.4300(2) 0.90259(12) 0.0431(5) 0.0689(18) Uani 1 1 d . . . . .
C1 C 0.4873(4) 0.9203(3) 0.1865(10) 0.084(3) Uani 1 1 d . . . . .
F1 F 0.5445(3) 0.9208(2) 0.1561(6) 0.175(4) Uani 1 1 d . . . . .
F2 F 0.4829(3) 0.94117(15) 0.2560(7) 0.141(3) Uani 1 1 d . . . . .
F3 F 0.4794(3) 0.89532(14) 0.2314(5) 0.113(2) Uani 1 1 d . . . . .
C2 C 0.4469(3) 0.92498(19) 0.0885(8) 0.065(3) Uani 1 1 d . . . . .
C3 C 0.4371(3) 0.95515(17) 0.0594(7) 0.057(2) Uani 1 1 d . . . . .
H3A H 0.449949 0.970484 0.105447 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4090(3) 0.96267(16) -0.0353(9) 0.062(3) Uani 1 1 d . . . . .
C5 C 0.4058(3) 0.99518(16) -0.0623(9) 0.068(2) Uani 1 1 d . . . . .
F4 F 0.4280(3) 1.00065(11) -0.1561(6) 0.119(3) Uani 1 1 d . . . . .
F5 F 0.34985(17) 1.00464(8) -0.0630(4) 0.0717(14) Uani 1 1 d . . . . .
F6 F 0.4344(2) 1.01321(10) 0.0063(5) 0.0836(16) Uani 1 1 d . . . . .
O2 O 0.3855(2) 0.94634(11) -0.1043(5) 0.0534(14) Uani 1 1 d . . . . .
O3 O 0.30410(18) 0.92338(9) 0.0267(4) 0.0480(13) Uani 1 1 d . . . . .
C6 C 0.2560(3) 0.92914(15) 0.1891(7) 0.0511(19) Uani 1 1 d . . . . .
F7 F 0.2959(2) 0.94621(11) 0.2367(4) 0.0830(15) Uani 1 1 d . . . . .
F8 F 0.21716(19) 0.94746(9) 0.1446(3) 0.0626(12) Uani 1 1 d . . . . .
F9 F 0.22790(19) 0.91441(9) 0.2643(3) 0.0634(12) Uani 1 1 d . . . . .
C7 C 0.2856(3) 0.90909(15) 0.1071(7) 0.0438(19) Uani 1 1 d . . . . .
C8 C 0.2896(3) 0.87920(14) 0.1298(6) 0.0451(18) Uani 1 1 d . . . . .
H8A H 0.275520 0.871850 0.195494 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3143(3) 0.85977(14) 0.0560(7) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.3161(3) 0.8260(2) 0.0758(10) 0.075(3) Uani 1 1 d . . . . .
F10 F 0.2842(8) 0.8185(3) 0.1620(10) 0.086(3) Uani 0.5 1 d . . P A 1
F11 F 0.2985(9) 0.8108(3) -0.0059(15) 0.130(5) Uani 0.5 1 d . . P A 1
F12 F 0.3707(6) 0.8186(4) 0.115(2) 0.140(8) Uani 0.5 1 d . . P A 1
F10A F 0.3410(7) 0.8109(2) 0.0136(12) 0.086(3) Uani 0.5 1 d . . P A 2
F11A F 0.3507(11) 0.8230(3) 0.1576(16) 0.130(5) Uani 0.5 1 d . . P A 2
F12A F 0.2678(5) 0.8169(3) 0.1084(18) 0.140(8) Uani 0.5 1 d . . P A 2
O4 O 0.3344(2) 0.86574(9) -0.0356(5) 0.0569(14) Uani 1 1 d . . . . .
O1R O 0.5306(2) 0.84136(10) -0.4637(5) 0.0575(14) Uani 1 1 d . . . . .
N2R N 0.4838(2) 0.82547(12) -0.4499(5) 0.0531(16) Uani 1 1 d . . . . .
C3R C 0.4721(3) 0.79786(16) -0.5148(6) 0.058(2) Uani 1 1 d . . . . .
C4R C 0.4464(4) 0.80814(19) -0.6190(7) 0.075(3) Uani 1 1 d . . . . .
H4RA H 0.438034 0.790895 -0.663704 0.112 Uiso 1 1 calc R U . . .
H4RB H 0.409652 0.819066 -0.606031 0.112 Uiso 1 1 calc R U . . .
H4RC H 0.474743 0.821106 -0.654808 0.112 Uiso 1 1 calc R U . . .
C5R C 0.5306(3) 0.78135(16) -0.5322(7) 0.061(2) Uani 1 1 d . . . . .
H5RA H 0.523347 0.763449 -0.574143 0.092 Uiso 1 1 calc R U . . .
H5RB H 0.558276 0.794265 -0.569891 0.092 Uiso 1 1 calc R U . . .
H5RC H 0.547450 0.775787 -0.463725 0.092 Uiso 1 1 calc R U . . .
C6R C 0.4274(3) 0.78202(17) -0.4411(7) 0.062(2) Uani 1 1 d . . . . .
C7R C 0.3805(4) 0.76379(19) -0.4989(9) 0.086(3) Uani 1 1 d . . . . .
H7RA H 0.399281 0.746704 -0.532968 0.128 Uiso 1 1 calc R U . . .
H7RB H 0.350935 0.756844 -0.448106 0.128 Uiso 1 1 calc R U . . .
H7RC H 0.361369 0.776135 -0.552551 0.128 Uiso 1 1 calc R U . . .
C8R C 0.4560(3) 0.76366(16) -0.3532(6) 0.059(2) Uani 1 1 d . . . . .
H8RA H 0.474700 0.746062 -0.383779 0.088 Uiso 1 1 calc R U . . .
H8RB H 0.485845 0.775642 -0.316911 0.088 Uiso 1 1 calc R U . . .
H8RC H 0.425620 0.757516 -0.302465 0.088 Uiso 1 1 calc R U . . .
N9R N 0.3999(2) 0.80835(14) -0.3881(5) 0.0572(17) Uani 1 1 d . . . . .
O10R O 0.35206(19) 0.80681(12) -0.3382(5) 0.0690(16) Uani 1 1 d . . . . .
C11R C 0.4377(3) 0.83224(15) -0.3900(7) 0.052(2) Uani 1 1 d . . . . .
C12R C 0.4266(3) 0.85856(15) -0.3303(7) 0.055(2) Uani 1 1 d . . . . .
C13R C 0.4003(3) 0.86047(14) -0.2314(6) 0.0457(19) Uani 1 1 d . . . . .
H13A H 0.385980 0.844244 -0.191101 0.055 Uiso 1 1 calc R U . . .
N14R N 0.3985(2) 0.88963(12) -0.2018(5) 0.0531(17) Uani 1 1 d . . . . .
C15R C 0.4215(4) 0.90475(17) -0.2799(8) 0.075(3) Uani 1 1 d . . . . .
H15A H 0.424430 0.925757 -0.280483 0.090 Uiso 1 1 calc R U . . .
N16R N 0.4406(3) 0.88743(13) -0.3590(6) 0.072(2) Uani 1 1 d . . . . .
C17R C 0.4569(6) 0.8976(2) -0.4654(11) 0.130(6) Uani 1 1 d D . . . .
H17A H 0.490356 0.885533 -0.491825 0.156 Uiso 1 1 calc R U . . .
H17B H 0.470022 0.918480 -0.461912 0.156 Uiso 1 1 calc R U . . .
C18R C 0.4069(8) 0.8951(3) -0.5397(10) 0.180(10) Uani 1 1 d D . . . .
H18A H 0.397231 0.873810 -0.547381 0.216 Uiso 1 1 calc R U . . .
H18B H 0.420542 0.902187 -0.609575 0.216 Uiso 1 1 calc R U . . .
C19R C 0.3513(7) 0.9111(3) -0.5138(9) 0.159(7) Uani 1 1 d D . . . .
H19A H 0.322130 0.907485 -0.569546 0.239 Uiso 1 1 calc R U . . .
H19B H 0.335920 0.903841 -0.446229 0.239 Uiso 1 1 calc R U . . .
H19C H 0.359341 0.932351 -0.508713 0.239 Uiso 1 1 calc R U . . .
C1X C 0.7255(5) 0.7424(3) -0.7327(11) 0.054(4) Uani 0.5 1 d D . P . .
H1XA H 0.709012 0.725368 -0.767541 0.065 Uiso 0.5 1 d R U P . .
Cl1 Cl 0.6741(3) 0.75541(13) -0.6327(4) 0.0978(18) Uani 0.5 1 d D . P . .
Cl2 Cl 0.7333(2) 0.77063(9) -0.8226(4) 0.0794(13) Uani 0.5 1 d D . P . .
Cl3 Cl 0.7932(3) 0.73299(13) -0.6775(7) 0.142(3) Uani 0.5 1 d D . P . .
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'
Cl Cl 0.1484 0.1585 '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
O3 Cu O2 86.75(19) . . ?
O3 Cu O4 91.4(2) . . ?
O2 Cu O4 171.4(3) . . ?
O3 Cu N14R 171.1(2) . . ?
O2 Cu N14R 93.3(2) . . ?
O4 Cu N14R 89.8(2) . . ?
O3 Cu O1 90.1(2) . . ?
O2 Cu O1 85.7(2) . . ?
O4 Cu O1 85.9(2) . . ?
N14R Cu O1 98.8(2) . . ?
O3 Cu O1R 92.08(18) . 15_465 ?
O2 Cu O1R 94.7(2) . 15_465 ?
O4 Cu O1R 93.8(2) . 15_465 ?
N14R Cu O1R 79.0(2) . 15_465 ?
O1 Cu O1R 177.8(2) . 15_465 ?
C2 O1 Cu 119.4(5) . . ?
F3 C1 F2 109.3(10) . . ?
F3 C1 F1 106.1(8) . . ?
F2 C1 F1 104.9(11) . . ?
F3 C1 C2 113.2(9) . . ?
F2 C1 C2 113.4(8) . . ?
F1 C1 C2 109.5(9) . . ?
O1 C2 C3 128.2(9) . . ?
O1 C2 C1 116.4(8) . . ?
C3 C2 C1 115.3(9) . . ?
C4 C3 C2 121.5(8) . . ?
O2 C4 C3 130.1(7) . . ?
O2 C4 C5 113.0(8) . . ?
C3 C4 C5 116.9(9) . . ?
F4 C5 F5 107.3(8) . . ?
F4 C5 F6 106.5(6) . . ?
F5 C5 F6 105.4(7) . . ?
F4 C5 C4 111.6(7) . . ?
F5 C5 C4 111.0(6) . . ?
F6 C5 C4 114.5(8) . . ?
C4 O2 Cu 125.0(5) . . ?
C7 O3 Cu 123.1(4) . . ?
F8 C6 F9 107.4(6) . . ?
F8 C6 F7 106.3(6) . . ?
F9 C6 F7 107.0(6) . . ?
F8 C6 C7 111.6(7) . . ?
F9 C6 C7 113.6(6) . . ?
F7 C6 C7 110.5(6) . . ?
O3 C7 C8 129.6(7) . . ?
O3 C7 C6 112.7(6) . . ?
C8 C7 C6 117.7(7) . . ?
C7 C8 C9 119.9(7) . . ?
O4 C9 C8 128.2(6) . . ?
O4 C9 C10 110.3(7) . . ?
C8 C9 C10 121.3(7) . . ?
F10A C10 F12A 116.6(17) . . ?
F10A C10 F11A 100.5(12) . . ?
F12A C10 F11A 103.4(15) . . ?
F11 C10 F10 110.2(13) . . ?
F11 C10 F12 115.6(15) . . ?
F10 C10 F12 97.3(13) . . ?
F10A C10 C9 118.3(8) . . ?
F12A C10 C9 111.2(9) . . ?
F11 C10 C9 112.5(10) . . ?
F11A C10 C9 104.2(11) . . ?
F10 C10 C9 111.4(10) . . ?
F12 C10 C9 108.9(10) . . ?
C9 O4 Cu 122.9(5) . . ?
N2R O1R Cu 120.9(4) . 7_564 ?
O1R N2R C11R 126.5(6) . . ?
O1R N2R C3R 121.8(6) . . ?
C11R N2R C3R 111.2(6) . . ?
N2R C3R C4R 106.7(6) . . ?
N2R C3R C5R 109.0(6) . . ?
C4R C3R C5R 110.8(7) . . ?
N2R C3R C6R 99.6(6) . . ?
C4R C3R C6R 114.5(7) . . ?
C5R C3R C6R 115.2(6) . . ?
N9R C6R C8R 106.2(7) . . ?
N9R C6R C7R 110.6(6) . . ?
C8R C6R C7R 110.5(7) . . ?
N9R C6R C3R 100.1(6) . . ?
C8R C6R C3R 114.3(6) . . ?
C7R C6R C3R 114.4(8) . . ?
O10R N9R C11R 126.0(7) . . ?
O10R N9R C6R 122.6(6) . . ?
C11R N9R C6R 110.8(6) . . ?
N2R C11R N9R 108.6(6) . . ?
N2R C11R C12R 129.2(6) . . ?
N9R C11R C12R 122.2(6) . . ?
C13R C12R N16R 106.0(6) . . ?
C13R C12R C11R 127.1(6) . . ?
N16R C12R C11R 126.9(7) . . ?
N14R C13R C12R 108.6(6) . . ?
C15R N14R C13R 106.4(6) . . ?
C15R N14R Cu 126.3(5) . . ?
C13R N14R Cu 126.3(4) . . ?
N14R C15R N16R 112.8(7) . . ?
C15R N16R C12R 106.1(6) . . ?
C15R N16R C17R 125.7(7) . . ?
C12R N16R C17R 126.1(8) . . ?
N16R C17R C18R 111.6(10) . . ?
C17R C18R C19R 118.2(12) . . ?
C1X C1X Cl3 80.5(11) 14_665 14_665 ?
C1X C1X Cl2 72.2(7) 14_665 14_665 ?
Cl3 C1X Cl2 147.4(10) 14_665 14_665 ?
C1X C1X Cl2 61.4(8) 14_665 . ?
Cl3 C1X Cl2 76.6(7) 14_665 . ?
Cl2 C1X Cl2 74.8(6) 14_665 . ?
C1X C1X Cl3 51.6(8) 14_665 . ?
Cl3 C1X Cl3 105.2(10) 14_665 . ?
Cl2 C1X Cl3 71.3(6) 14_665 . ?
Cl2 C1X Cl3 110.9(7) . . ?
C1X C1X Cl1 111.9(10) 14_665 . ?
Cl3 C1X Cl1 35.9(4) 14_665 . ?
Cl2 C1X Cl1 175.8(10) 14_665 . ?
Cl2 C1X Cl1 106.7(7) . . ?
Cl3 C1X Cl1 111.3(8) . . ?
Cl3 Cl1 C1X 49.1(6) 14_665 . ?
C1X Cl2 C1X 46.4(9) 14_665 . ?
C1X Cl2 Cl3 58.0(5) 14_665 14_665 ?
C1X Cl2 Cl3 43.8(5) . 14_665 ?
C1X Cl2 Cl2 55.6(5) 14_665 14_665 ?
C1X Cl2 Cl2 49.5(5) . 14_665 ?
Cl3 Cl2 Cl2 92.2(2) 14_665 14_665 ?
Cl1 Cl3 C1X 95.0(7) 14_665 14_665 ?
Cl1 Cl3 C1X 134.9(8) 14_665 . ?
C1X Cl3 C1X 47.9(9) 14_665 . ?
Cl1 Cl3 Cl2 139.3(8) 14_665 14_665 ?
C1X Cl3 Cl2 59.5(6) 14_665 14_665 ?
C1X Cl3 Cl2 50.7(5) . 14_665 ?
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
Cu O3 1.951(5) . ?
Cu O2 1.961(5) . ?
Cu O4 1.965(4) . ?
Cu N14R 1.966(6) . ?
Cu O1 2.286(7) . ?
Cu O1R 2.415(6) 15_465 ?
O1 C2 1.223(10) . ?
C1 F3 1.273(10) . ?
C1 F2 1.293(13) . ?
C1 F1 1.352(10) . ?
C1 C2 1.556(14) . ?
C2 C3 1.428(11) . ?
C3 C4 1.399(13) . ?
C4 O2 1.261(10) . ?
C4 C5 1.508(10) . ?
C5 F4 1.313(10) . ?
C5 F5 1.336(8) . ?
C5 F6 1.355(10) . ?
O3 C7 1.277(8) . ?
C6 F8 1.332(8) . ?
C6 F9 1.323(8) . ?
C6 F7 1.332(8) . ?
C6 C7 1.531(11) . ?
C7 C8 1.382(9) . ?
C8 C9 1.399(10) . ?
C9 O4 1.273(9) . ?
C9 C10 1.543(11) . ?
C10 F10A 1.185(16) . ?
C10 F12A 1.240(15) . ?
C10 F11 1.304(19) . ?
C10 F11A 1.30(2) . ?
C10 F10 1.352(17) . ?
C10 F12 1.37(2) . ?
O1R N2R 1.291(7) . ?
N2R C11R 1.326(9) . ?
N2R C3R 1.515(10) . ?
C3R C4R 1.515(12) . ?
C3R C5R 1.536(10) . ?
C3R C6R 1.550(11) . ?
C6R N9R 1.500(10) . ?
C6R C8R 1.531(11) . ?
C6R C7R 1.529(11) . ?
N9R O10R 1.256(7) . ?
N9R C11R 1.376(9) . ?
C11R C12R 1.430(11) . ?
C12R C13R 1.388(11) . ?
C12R N16R 1.389(9) . ?
C13R N14R 1.368(8) . ?
N14R C15R 1.309(9) . ?
C15R N16R 1.342(10) . ?
N16R C17R 1.470(13) . ?
C17R C18R 1.476(17) . ?
C18R C19R 1.485(15) . ?
C1X C1X 1.31(3) 14_665 ?
C1X Cl3 1.379(16) 14_665 ?
C1X Cl2 1.583(15) 14_665 ?
C1X Cl2 1.718(12) . ?
C1X Cl3 1.736(12) . ?
C1X Cl1 1.817(14) . ?
Cl1 Cl3 1.070(7) 14_665 ?
Cl2 Cl3 1.939(10) 14_665 ?
Cl2 Cl2 2.009(9) 14_665 ?
