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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/7/71/66/7716630.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_7716630
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 Cl1.5 Cu F12 N4 O6'
_chemical_formula_weight         802.17
_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                   22.709(3)
_cell_length_b                   45.424(6)
_cell_length_c                   12.9488(16)
_cell_measurement_reflns_used    4914
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      20.22
_cell_measurement_theta_min      2.26
_cell_volume                     13357(3)
_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      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_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  0.0724
_diffrn_reflns_av_unetI/netI     0.1234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33394
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.173
_diffrn_reflns_theta_min         1.865
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.5983
_exptl_absorpt_correction_T_min  0.5395
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             6440
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Flack x determined using 1282 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.886
_reflns_number_gt                3869
_reflns_number_total             8409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01861c2.cif
_cod_data_source_block           250s
_cod_depositor_comments
'Adding full bibliography for 7716620--7716632.cif.'
_cod_original_formula_sum        'C23.50 H23 Cl1.50 Cu F12 N4 O6'
_cod_database_code               7716630
_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'
'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 0.35265(3) 0.90571(2) -0.08005(5) 0.04841(19) Uani 1 1 d . . . . .
O1 O 0.42715(19) 0.90289(9) 0.0376(4) 0.0689(12) Uani 1 1 d . . . . .
C1 C 0.4800(4) 0.9208(2) 0.1792(8) 0.108(3) Uani 1 1 d . . . . .
F1 F 0.5347(3) 0.9175(2) 0.1577(6) 0.221(4) Uani 1 1 d . . . . .
F2 F 0.4772(4) 0.94119(16) 0.2453(5) 0.205(4) Uani 1 1 d . . . . .
F3 F 0.4684(3) 0.89668(15) 0.2259(5) 0.182(3) Uani 1 1 d . . . . .
C2 C 0.4431(3) 0.92517(16) 0.0808(5) 0.0691(18) Uani 1 1 d . . . . .
C3 C 0.4337(3) 0.95478(13) 0.0517(5) 0.0632(17) Uani 1 1 d . . . . .
H3A H 0.447183 0.969887 0.095337 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4055(2) 0.96208(11) -0.0380(5) 0.0554(16) Uani 1 1 d . . . . .
C5 C 0.4010(4) 0.99492(14) -0.0662(7) 0.095(3) Uani 1 1 d . . . . .
F4 F 0.4194(4) 1.00036(10) -0.1559(5) 0.187(3) Uani 1 1 d . . . . .
F5 F 0.3465(2) 1.00400(8) -0.0568(5) 0.148(3) Uani 1 1 d . . . . .
F6 F 0.4302(2) 1.01246(8) -0.0012(4) 0.1249(17) Uani 1 1 d . . . . .
O2 O 0.38199(16) 0.94603(7) -0.1056(3) 0.0536(10) Uani 1 1 d . . . . .
O3 O 0.30133(15) 0.92298(7) 0.0238(3) 0.0529(10) Uani 1 1 d . . . . .
C6 C 0.2574(3) 0.92952(15) 0.1857(6) 0.074(2) Uani 1 1 d . . . . .
F7 F 0.2957(2) 0.94710(11) 0.2240(4) 0.152(2) Uani 1 1 d . . . . .
F8 F 0.2158(2) 0.94655(10) 0.1442(4) 0.1243(18) Uani 1 1 d . . . . .
F9 F 0.2320(2) 0.91583(10) 0.2613(4) 0.1255(18) Uani 1 1 d . . . . .
C7 C 0.2849(3) 0.90921(12) 0.1038(5) 0.0486(15) Uani 1 1 d . . . . .
C8 C 0.2900(2) 0.87979(12) 0.1261(5) 0.0562(16) Uani 1 1 d . . . . .
H8A H 0.277732 0.872751 0.190900 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3129(2) 0.86044(11) 0.0545(5) 0.0486(14) Uani 1 1 d . . . . .
C10 C 0.3182(5) 0.82772(14) 0.0855(7) 0.076(2) Uani 1 1 d . . . . .
F10 F 0.2800(16) 0.8191(5) 0.150(3) 0.146(17) Uani 0.5 1 d . . P A 1
F11 F 0.3031(18) 0.8111(3) 0.0008(14) 0.128(6) Uani 0.5 1 d . . P A 1
F12 F 0.3683(7) 0.8203(4) 0.111(3) 0.102(6) Uani 0.5 1 d . . P A 1
F10A F 0.3515(17) 0.8129(3) 0.031(3) 0.142(12) Uani 0.5 1 d . . P A 2
F11A F 0.339(3) 0.8262(3) 0.183(2) 0.210(13) Uani 0.5 1 d . . P A 2
F12A F 0.2712(10) 0.8158(5) 0.100(4) 0.143(17) Uani 0.5 1 d . . P A 2
O4 O 0.33176(16) 0.86553(7) -0.0334(3) 0.0533(10) Uani 1 1 d . . . . .
O1R O 0.52491(18) 0.84196(8) -0.4581(3) 0.0585(11) Uani 1 1 d . . . . .
N2R N 0.4779(2) 0.82623(10) -0.4459(4) 0.0552(13) Uani 1 1 d . . . . .
C3R C 0.4668(3) 0.79936(14) -0.5115(5) 0.075(2) Uani 1 1 d . . . . .
C4R C 0.4411(3) 0.81014(16) -0.6114(5) 0.094(2) Uani 1 1 d . . . . .
H4RA H 0.433202 0.793491 -0.656194 0.141 Uiso 1 1 calc R U . . .
H4RB H 0.404696 0.820594 -0.597672 0.141 Uiso 1 1 calc R U . . .
H4RC H 0.468837 0.823291 -0.644796 0.141 Uiso 1 1 calc R U . . .
C5R C 0.5239(3) 0.78265(14) -0.5299(5) 0.087(2) Uani 1 1 d . . . . .
H5RA H 0.539548 0.775923 -0.464300 0.131 Uiso 1 1 calc R U . . .
H5RB H 0.516230 0.765821 -0.574009 0.131 Uiso 1 1 calc R U . . .
H5RC H 0.552195 0.795534 -0.562987 0.131 Uiso 1 1 calc R U . . .
C6R C 0.4220(3) 0.78347(15) -0.4397(6) 0.072(2) Uani 1 1 d . . . . .
C7R C 0.3749(3) 0.76573(15) -0.4983(7) 0.103(3) Uani 1 1 d . . . . .
H7RA H 0.393245 0.748938 -0.531576 0.154 Uiso 1 1 calc R U . . .
H7RB H 0.345200 0.758908 -0.450083 0.154 Uiso 1 1 calc R U . . .
H7RC H 0.356660 0.778154 -0.550091 0.154 Uiso 1 1 calc R U . . .
C8R C 0.4509(3) 0.76531(14) -0.3549(6) 0.093(2) Uani 1 1 d . . . . .
H8RA H 0.469347 0.748087 -0.385019 0.140 Uiso 1 1 calc R U . . .
H8RB H 0.480412 0.777122 -0.320107 0.140 Uiso 1 1 calc R U . . .
H8RC H 0.421223 0.759153 -0.305434 0.140 Uiso 1 1 calc R U . . .
N9R N 0.3942(2) 0.80979(11) -0.3871(4) 0.0651(14) Uani 1 1 d . . . . .
O10R O 0.3461(2) 0.80828(9) -0.3391(4) 0.0873(15) Uani 1 1 d . . . . .
C11R C 0.4322(3) 0.83301(12) -0.3869(4) 0.0514(14) Uani 1 1 d . . . . .
C12R C 0.4218(2) 0.85900(10) -0.3259(4) 0.0436(13) Uani 1 1 d . . . . .
C13R C 0.3953(2) 0.86073(11) -0.2316(4) 0.0452(14) Uani 1 1 d . . . . .
H13A H 0.380448 0.844631 -0.194247 0.054 Uiso 1 1 calc R U . . .
N14R N 0.39366(17) 0.88946(8) -0.1996(3) 0.0427(11) Uani 1 1 d . . . . .
C15R C 0.4179(3) 0.90494(12) -0.2753(5) 0.0505(15) Uani 1 1 d . . . . .
H15A H 0.421877 0.925534 -0.274624 0.061 Uiso 1 1 calc R U . . .
N16R N 0.4362(2) 0.88756(9) -0.3531(3) 0.0542(13) Uani 1 1 d . . . . .
C17R C 0.4557(4) 0.89870(15) -0.4525(7) 0.097(3) Uani 1 1 d . . . . .
H17A H 0.489918 0.887365 -0.475839 0.116 Uiso 1 1 calc R U . . .
H17B H 0.467779 0.919299 -0.445179 0.116 Uiso 1 1 calc R U . . .
C18R C 0.4062(8) 0.8965(3) -0.5341(8) 0.218(8) Uani 1 1 d . . . . .
H18A H 0.421122 0.904186 -0.599846 0.262 Uiso 1 1 calc R U . . .
H18B H 0.396530 0.875681 -0.544542 0.262 Uiso 1 1 calc R U . . .
C19R C 0.3537(6) 0.9119(3) -0.5080(10) 0.218(7) Uani 1 1 d . . . . .
H19A H 0.324963 0.909508 -0.562738 0.327 Uiso 1 1 calc R U . . .
H19B H 0.337878 0.904146 -0.444006 0.327 Uiso 1 1 calc R U . . .
H19C H 0.362508 0.932695 -0.499396 0.327 Uiso 1 1 calc R U . . .
C1X C 0.7237(7) 0.7423(4) -0.7109(15) 0.092(5) Uani 0.5 1 d . . P . .
H1XA H 0.707260 0.725260 -0.745682 0.111 Uiso 0.5 1 d R U P . .
Cl1 Cl 0.6665(3) 0.75692(18) -0.6358(5) 0.184(3) Uani 0.5 1 d . . P . .
Cl2 Cl 0.7394(3) 0.76909(12) -0.8008(5) 0.168(2) Uani 0.5 1 d . . P . .
Cl3 Cl 0.7830(4) 0.7344(2) -0.6397(10) 0.297(7) Uani 0.5 1 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 N14R 170.79(17) . . ?
O3 Cu O2 86.79(14) . . ?
N14R Cu O2 93.27(15) . . ?
O3 Cu O4 90.97(15) . . ?
N14R Cu O4 90.44(16) . . ?
O2 Cu O4 170.30(17) . . ?
O3 Cu O1 90.29(16) . . ?
N14R Cu O1 98.89(17) . . ?
O2 Cu O1 85.05(15) . . ?
O4 Cu O1 85.52(15) . . ?
O3 Cu O1R 91.10(15) . 15_465 ?
N14R Cu O1R 79.72(15) . 15_465 ?
O2 Cu O1R 95.22(14) . 15_465 ?
O4 Cu O1R 94.27(15) . 15_465 ?
O1 Cu O1R 178.60(17) . 15_465 ?
C2 O1 Cu 118.8(4) . . ?
F2 C1 F3 107.3(9) . . ?
F2 C1 F1 106.4(9) . . ?
F3 C1 F1 101.8(10) . . ?
F2 C1 C2 115.9(9) . . ?
F3 C1 C2 113.0(8) . . ?
F1 C1 C2 111.3(8) . . ?
O1 C2 C3 128.9(7) . . ?
O1 C2 C1 115.9(7) . . ?
C3 C2 C1 115.2(7) . . ?
C4 C3 C2 121.8(6) . . ?
O2 C4 C3 130.5(5) . . ?
O2 C4 C5 111.6(6) . . ?
C3 C4 C5 117.9(6) . . ?
F4 C5 F5 109.7(9) . . ?
F4 C5 F6 107.5(7) . . ?
F5 C5 F6 102.9(6) . . ?
F4 C5 C4 112.8(6) . . ?
F5 C5 C4 110.2(6) . . ?
F6 C5 C4 113.3(8) . . ?
C4 O2 Cu 124.3(3) . . ?
C7 O3 Cu 122.9(3) . . ?
F7 C6 F9 108.0(7) . . ?
F7 C6 F8 106.0(6) . . ?
F9 C6 F8 105.6(6) . . ?
F7 C6 C7 111.3(6) . . ?
F9 C6 C7 114.5(6) . . ?
F8 C6 C7 111.0(6) . . ?
O3 C7 C8 129.0(6) . . ?
O3 C7 C6 112.8(5) . . ?
C8 C7 C6 118.2(6) . . ?
C7 C8 C9 120.7(5) . . ?
O4 C9 C8 129.0(5) . . ?
O4 C9 C10 113.1(5) . . ?
C8 C9 C10 117.9(6) . . ?
F12A C10 F10A 112.9(18) . . ?
F12 C10 F10 111.7(18) . . ?
F12A C10 F11A 98(2) . . ?
F10A C10 F11A 106.8(19) . . ?
F12 C10 F11 107.2(13) . . ?
F10 C10 F11 100.7(18) . . ?
F12A C10 C9 113.7(14) . . ?
F10A C10 C9 115.1(9) . . ?
F12 C10 C9 113.8(10) . . ?
F10 C10 C9 114.6(11) . . ?
F11A C10 C9 108.6(9) . . ?
F11 C10 C9 107.5(9) . . ?
C9 O4 Cu 122.4(3) . . ?
N2R O1R Cu 122.7(3) . 7_564 ?
O1R N2R C11R 126.0(5) . . ?
O1R N2R C3R 121.1(5) . . ?
C11R N2R C3R 112.4(5) . . ?
C4R C3R N2R 106.7(5) . . ?
C4R C3R C5R 111.0(6) . . ?
N2R C3R C5R 110.4(5) . . ?
C4R C3R C6R 114.3(6) . . ?
N2R C3R C6R 98.5(5) . . ?
C5R C3R C6R 114.8(6) . . ?
N9R C6R C8R 106.4(5) . . ?
N9R C6R C7R 110.3(5) . . ?
C8R C6R C7R 111.8(6) . . ?
N9R C6R C3R 100.1(5) . . ?
C8R C6R C3R 113.6(6) . . ?
C7R C6R C3R 113.7(6) . . ?
O10R N9R C11R 126.2(5) . . ?
O10R N9R C6R 122.7(5) . . ?
C11R N9R C6R 110.5(5) . . ?
N2R C11R N9R 108.3(5) . . ?
N2R C11R C12R 129.4(5) . . ?
N9R C11R C12R 122.2(5) . . ?
C13R C12R N16R 106.1(4) . . ?
C13R C12R C11R 127.6(5) . . ?
N16R C12R C11R 126.2(5) . . ?
C12R C13R N14R 109.8(4) . . ?
C15R N14R C13R 105.6(4) . . ?
C15R N14R Cu 125.7(4) . . ?
C13R N14R Cu 127.9(4) . . ?
N14R C15R N16R 111.7(5) . . ?
C15R N16R C12R 106.7(4) . . ?
C15R N16R C17R 123.6(5) . . ?
C12R N16R C17R 128.6(5) . . ?
N16R C17R C18R 111.2(7) . . ?
C19R C18R C17R 114.5(10) . . ?
C1X C1X Cl3 73.3(12) 14_665 14_665 ?
C1X C1X Cl2 72.5(9) 14_665 14_665 ?
Cl3 C1X Cl2 144.3(12) 14_665 14_665 ?
C1X C1X Cl3 54.1(9) 14_665 . ?
Cl3 C1X Cl3 83.5(12) 14_665 . ?
Cl2 C1X Cl3 84.7(9) 14_665 . ?
C1X C1X Cl2 57.5(9) 14_665 . ?
Cl3 C1X Cl2 86.1(10) 14_665 . ?
Cl2 C1X Cl2 67.0(8) 14_665 . ?
Cl3 C1X Cl2 111.0(9) . . ?
C1X C1X Cl1 116.5(16) 14_665 . ?
Cl3 C1X Cl1 43.4(8) 14_665 . ?
Cl2 C1X Cl1 163.5(11) 14_665 . ?
Cl3 C1X Cl1 111.8(11) . . ?
Cl2 C1X Cl1 105.0(10) . . ?
Cl3 Cl1 C1X 53.1(7) 14_665 . ?
C1X Cl2 C1X 50.0(10) 14_665 . ?
C1X Cl2 Cl2 61.8(6) 14_665 14_665 ?
C1X Cl2 Cl2 51.2(7) . 14_665 ?
C1X Cl2 Cl3 50.5(6) 14_665 14_665 ?
C1X Cl2 Cl3 40.9(6) . 14_665 ?
Cl2 Cl2 Cl3 89.5(3) 14_665 14_665 ?
Cl1 Cl3 C1X 83.5(11) 14_665 14_665 ?
Cl1 Cl3 C1X 135.7(11) 14_665 . ?
C1X Cl3 C1X 52.6(11) 14_665 . ?
Cl1 Cl3 Cl3 117.7(10) 14_665 14_665 ?
C1X Cl3 Cl3 53.6(7) 14_665 14_665 ?
C1X Cl3 Cl3 42.9(8) . 14_665 ?
Cl1 Cl3 Cl2 106.7(10) 14_665 14_665 ?
C1X Cl3 Cl2 52.9(7) 14_665 14_665 ?
C1X Cl3 Cl2 44.8(7) . 14_665 ?
Cl3 Cl3 Cl2 83.0(4) 14_665 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 1.945(4) . ?
Cu N14R 1.951(4) . ?
Cu O2 1.976(3) . ?
Cu O4 1.980(3) . ?
Cu O1 2.281(5) . ?
Cu O1R 2.424(4) 15_465 ?
O1 C2 1.211(7) . ?
C1 F2 1.263(10) . ?
C1 F3 1.278(9) . ?
C1 F1 1.280(9) . ?
C1 C2 1.540(11) . ?
C2 C3 1.413(9) . ?
C3 C4 1.367(8) . ?
C4 O2 1.258(6) . ?
C4 C5 1.540(8) . ?
C5 F4 1.259(9) . ?
C5 F5 1.311(8) . ?
C5 F6 1.335(8) . ?
O3 C7 1.265(7) . ?
C6 F7 1.281(7) . ?
C6 F9 1.295(7) . ?
C6 F8 1.334(8) . ?
C6 C7 1.540(8) . ?
C7 C8 1.372(7) . ?
C8 C9 1.380(7) . ?
C9 O4 1.237(6) . ?
C9 C10 1.544(8) . ?
C10 F12A 1.21(2) . ?
C10 F10A 1.231(16) . ?
C10 F12 1.233(15) . ?
C10 F10 1.26(2) . ?
C10 F11A 1.356(19) . ?
C10 F11 1.374(18) . ?
O1R N2R 1.294(5) . ?
N2R C11R 1.326(6) . ?
N2R C3R 1.509(7) . ?
C3R C4R 1.501(9) . ?
C3R C5R 1.521(8) . ?
C3R C6R 1.556(9) . ?
C6R N9R 1.513(7) . ?
C6R C8R 1.522(9) . ?
C6R C7R 1.538(8) . ?
N9R O10R 1.260(5) . ?
N9R C11R 1.362(7) . ?
C11R C12R 1.440(7) . ?
C12R C13R 1.363(7) . ?
C12R N16R 1.383(6) . ?
C13R N14R 1.370(6) . ?
N14R C15R 1.326(6) . ?
C15R N16R 1.346(6) . ?
N16R C17R 1.453(8) . ?
C17R C18R 1.545(16) . ?
C18R C19R 1.425(14) . ?
C1X C1X 1.38(3) 14_665 ?
C1X Cl3 1.413(19) 14_665 ?
C1X Cl2 1.523(19) 14_665 ?
C1X Cl3 1.670(17) . ?
C1X Cl2 1.722(15) . ?
C1X Cl1 1.75(2) . ?
Cl1 Cl3 1.214(10) 14_665 ?
Cl2 Cl2 1.800(12) 14_665 ?
Cl2 Cl3 2.153(13) 14_665 ?
Cl3 Cl3 2.062(17) 14_665 ?
