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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/7/71/66/7716626.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_7716626
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 H24 Cl Cu F12 N4 O6'
_chemical_formula_weight         785.46
_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   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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.7207(4)
_cell_length_b                   45.4461(7)
_cell_length_c                   12.8963(2)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.51
_cell_measurement_theta_min      4.06
_cell_volume                     13316.3(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            46671
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         4.060
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       plate_shard
_exptl_crystal_F_000             6320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
; 
 Flack x determined using 2653 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6024
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0384
_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)+(0.0760P)²+5.3099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                5790
_reflns_number_total             6024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01861c2.cif
_cod_data_source_block           493
_cod_depositor_comments
'Adding full bibliography for 7716620--7716632.cif.'
_cod_original_formula_sum        'C23.50 H24 Cl Cu F12 N4 O6'
_cod_database_code               7716626
_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 -0.15536(2) -0.09387(2) 0.58868(4) 0.05775(17) Uani 1 1 d . . . . .
O1H O -0.08126(16) -0.09612(8) 0.7091(4) 0.0841(9) Uani 1 1 d . . . . .
C1H C -0.0275(4) -0.0773(3) 0.8501(7) 0.125(2) Uani 1 1 d . . . . .
F1A F -0.0227(12) -0.0533(7) 0.8995(18) 0.216(13) Uani 0.5 1 d . . P A 1
F2A F -0.0494(14) -0.0999(7) 0.9052(16) 0.204(14) Uani 0.5 1 d . . P A 1
F3A F 0.0250(9) -0.0854(8) 0.8305(15) 0.225(14) Uani 0.5 1 d . . P A 1
F1B F -0.0239(15) -0.1016(6) 0.883(2) 0.199(14) Uani 0.5 1 d . . P A 2
F2B F 0.0250(11) -0.0687(13) 0.835(3) 0.38(3) Uani 0.5 1 d . . P A 2
F3B F -0.0521(14) -0.0615(6) 0.9257(12) 0.211(13) Uani 0.5 1 d . . P A 2
C2H C -0.0645(2) -0.07343(13) 0.7498(4) 0.0805(12) Uani 1 1 d . . . . .
C3H C -0.0724(2) -0.04417(11) 0.7149(4) 0.0816(13) Uani 1 1 d . . . . .
H3H H -0.058472 -0.028856 0.755910 0.098 Uiso 1 1 calc R U . . .
C4H C -0.0994(2) -0.03755(9) 0.6245(4) 0.0729(12) Uani 1 1 d . . . . .
C5H C -0.1008(3) -0.00520(11) 0.5906(7) 0.103(2) Uani 1 1 d . . . . .
F4A F -0.0952(13) -0.0008(3) 0.4948(15) 0.158(10) Uani 0.5 1 d . . P B 1
F6A F -0.1604(15) 0.0055(6) 0.609(3) 0.141(9) Uani 0.5 1 d . . P B 1
F5B F -0.1490(13) 0.0052(4) 0.584(3) 0.143(12) Uani 0.5 1 d . . P B 2
F6B F -0.0677(14) -0.0026(5) 0.510(2) 0.197(14) Uani 0.5 1 d . . P B 2
F4B F -0.0699(2) 0.01221(8) 0.6529(6) 0.1503(19) Uani 1 1 d . . . . .
O2H O -0.12542(14) -0.05383(6) 0.5594(2) 0.0692(7) Uani 1 1 d . . . . .
O3H O -0.17653(14) -0.13384(5) 0.6369(2) 0.0671(7) Uani 1 1 d . . . . .
C6H C -0.1901(2) -0.17141(10) 0.7568(5) 0.0868(16) Uani 1 1 d . . . . .
F7A F -0.2069(14) -0.18840(18) 0.6757(14) 0.169(6) Uani 0.5 1 d . . P C 1
F8A F -0.2206(10) -0.1781(3) 0.8338(18) 0.158(8) Uani 0.5 1 d . . P C 1
F9A F -0.1393(5) -0.1785(3) 0.778(2) 0.132(6) Uani 0.5 1 d . . P C 1
F7B F -0.168(2) -0.1739(3) 0.852(2) 0.244(13) Uani 0.5 1 d . . P C 2
F8B F -0.1559(11) -0.1859(3) 0.704(2) 0.150(8) Uani 0.5 1 d . . P C 2
F9B F -0.2384(4) -0.1840(3) 0.762(2) 0.144(6) Uani 0.5 1 d . . P C 2
C7H C -0.19496(16) -0.13875(8) 0.7260(3) 0.0605(9) Uani 1 1 d . . . . .
C8H C -0.21799(18) -0.11915(10) 0.7968(3) 0.0678(10) Uani 1 1 d . . . . .
H8H H -0.230565 -0.126040 0.860971 0.081 Uiso 1 1 calc R U . . .
C9H C -0.22277(17) -0.08979(9) 0.7747(3) 0.0595(9) Uani 1 1 d . . . . .
C10H C -0.2499(2) -0.06939(11) 0.8553(4) 0.0798(12) Uani 1 1 d . . . . .
F10H F -0.2735(3) -0.08315(11) 0.9346(4) 0.1413(18) Uani 1 1 d . . . . .
F11H F -0.2916(2) -0.05295(10) 0.8157(4) 0.1332(16) Uani 1 1 d . . . . .
F12H F -0.2108(2) -0.05143(13) 0.8932(5) 0.164(3) Uani 1 1 d . . . . .
O4H O -0.20680(12) -0.07640(5) 0.6949(2) 0.0638(6) Uani 1 1 d . . . . .
O1R O 0.01574(13) -0.15895(7) 0.2116(3) 0.0725(7) Uani 1 1 d . . . . .
N2R N -0.03092(15) -0.17464(8) 0.2242(3) 0.0686(8) Uani 1 1 d . . . . .
C3R C -0.0418(2) -0.20227(13) 0.1622(5) 0.0865(14) Uani 1 1 d . . . . .
C4R C 0.0154(3) -0.21790(16) 0.1415(7) 0.119(3) Uani 1 1 d . . . . .
H4RA H 0.007979 -0.235428 0.102061 0.179 Uiso 1 1 calc R U . . .
H4RB H 0.041149 -0.205182 0.103071 0.179 Uiso 1 1 calc R U . . .
H4RC H 0.033626 -0.223068 0.206166 0.179 Uiso 1 1 calc R U . . .
C5R C -0.0700(4) -0.1917(2) 0.0599(5) 0.122(3) Uani 1 1 d . . . . .
H5RA H -0.106424 -0.181842 0.074619 0.183 Uiso 1 1 calc R U . . .
H5RB H -0.043723 -0.178437 0.025323 0.183 Uiso 1 1 calc R U . . .
H5RC H -0.077540 -0.208388 0.016002 0.183 Uiso 1 1 calc R U . . .
C6R C -0.0848(2) -0.21825(12) 0.2363(5) 0.0901(15) Uani 1 1 d . . . . .
C7R C -0.1329(3) -0.23628(17) 0.1807(8) 0.132(3) Uani 1 1 d . . . . .
H7RA H -0.150433 -0.224512 0.127145 0.198 Uiso 1 1 calc R U . . .
H7RB H -0.115576 -0.253540 0.150415 0.198 Uiso 1 1 calc R U . . .
H7RC H -0.162478 -0.242000 0.229755 0.198 Uiso 1 1 calc R U . . .
C8R C -0.0556(3) -0.23553(14) 0.3211(7) 0.112(2) Uani 1 1 d . . . . .
H8RA H -0.036716 -0.252524 0.291918 0.168 Uiso 1 1 calc R U . . .
H8RB H -0.026767 -0.223446 0.354922 0.168 Uiso 1 1 calc R U . . .
H8RC H -0.084649 -0.241689 0.370576 0.168 Uiso 1 1 calc R U . . .
N9R N -0.11383(17) -0.19171(9) 0.2870(4) 0.0796(10) Uani 1 1 d . . . . .
O10R O -0.16135(15) -0.19326(9) 0.3371(4) 0.1002(12) Uani 1 1 d . . . . .
C11R C -0.07675(17) -0.16831(9) 0.2849(3) 0.0631(9) Uani 1 1 d . . . . .
C12R C -0.08707(15) -0.14192(8) 0.3446(3) 0.0577(8) Uani 1 1 d . . . . .
C13R C -0.11304(16) -0.13967(8) 0.4388(3) 0.0550(8) Uani 1 1 d . . . . .
H13R H -0.127478 -0.155371 0.477479 0.066 Uiso 1 1 calc R U . . .
N14R N -0.11476(14) -0.11086(6) 0.4683(3) 0.0562(7) Uani 1 1 d . . . . .
C15R C -0.0909(2) -0.09610(9) 0.3914(4) 0.0661(10) Uani 1 1 d . . . . .
H15R H -0.086851 -0.075741 0.390689 0.079 Uiso 1 1 calc R U . . .
N16R N -0.07328(18) -0.11337(8) 0.3157(3) 0.0690(9) Uani 1 1 d . . . . .
C17X C -0.0541(4) -0.10260(16) 0.2136(6) 0.124(3) Uani 0.77(2) 1 d . . P D 1
H17X H -0.020062 -0.113662 0.190193 0.149 Uiso 0.77(2) 1 calc R U P D 1
H17Y H -0.043142 -0.082008 0.218206 0.149 Uiso 0.77(2) 1 calc R U P D 1
C18X C -0.1054(11) -0.1064(4) 0.1363(10) 0.188(10) Uani 0.77(2) 1 d . . P D 1
H18X H -0.091437 -0.101297 0.067539 0.225 Uiso 0.77(2) 1 calc R U P D 1
H18Y H -0.116433 -0.127050 0.134919 0.225 Uiso 0.77(2) 1 calc R U P D 1
C19X C -0.1593(12) -0.0885(7) 0.1594(17) 0.227(12) Uani 0.77(2) 1 d . . P D 1
H19X H -0.188772 -0.092236 0.107667 0.340 Uiso 0.77(2) 1 calc R U P D 1
H19Y H -0.174398 -0.093753 0.226439 0.340 Uiso 0.77(2) 1 calc R U P D 1
H19Z H -0.149350 -0.067947 0.158919 0.340 Uiso 0.77(2) 1 calc R U P D 1
C17Q C -0.0541(4) -0.10260(16) 0.2136(6) 0.124(3) Uani 0.23(2) 1 d D . P D 2
H17Q H -0.048881 -0.119061 0.166586 0.149 Uiso 0.23(2) 1 calc R U P D 2
H17S H -0.016637 -0.092513 0.220223 0.149 Uiso 0.23(2) 1 calc R U P D 2
C18Q C -0.101(3) -0.0811(12) 0.169(3) 0.188(10) Uani 0.23(2) 1 d D . P D 2
H18Q H -0.123301 -0.070745 0.222286 0.225 Uiso 0.23(2) 1 calc R U P D 2
H18S H -0.085868 -0.067543 0.117909 0.225 Uiso 0.23(2) 1 calc R U P D 2
C19Q C -0.133(5) -0.107(2) 0.124(8) 0.227(12) Uani 0.23(2) 1 d D . P D 2
H19A H -0.167859 -0.100262 0.087807 0.340 Uiso 0.23(2) 1 calc R U P D 2
H19B H -0.108055 -0.117123 0.075760 0.340 Uiso 0.23(2) 1 calc R U P D 2
H19C H -0.144757 -0.120263 0.178100 0.340 Uiso 0.23(2) 1 calc R U P D 2
Cl1S Cl -0.0523(8) -0.0212(3) 0.2193(14) 0.267(5) Uani 0.5 1 d D . P E -1
C1S C -0.0141(17) 0.0090(6) 0.209(5) 0.36(4) Uani 0.5 1 d D . P E -1
H2SA H -0.038402 0.024842 0.235114 0.436 Uiso 0.5 1 calc R U P E -1
H2SB H -0.008471 0.012586 0.135450 0.436 Uiso 0.5 1 calc R U P E -1
Cl2S Cl 0.0546(8) 0.0124(3) 0.2677(15) 0.267(5) Uani 0.5 1 d D . P E -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N14R Cu O4H 171.04(14) . . ?
N14R Cu O2H 92.83(12) . . ?
O4H Cu O2H 88.04(11) . . ?
N14R Cu O3H 90.09(12) . . ?
O4H Cu O3H 90.42(11) . . ?
O2H Cu O3H 170.85(14) . . ?
N14R Cu O1H 99.96(14) . . ?
O4H Cu O1H 89.00(14) . . ?
O2H Cu O1H 85.28(13) . . ?
O3H Cu O1H 85.68(13) . . ?
N14R Cu O1R 80.46(12) . 15_445 ?
O4H Cu O1R 90.58(12) . 15_445 ?
O2H Cu O1R 94.39(12) . 15_445 ?
O3H Cu O1R 94.64(12) . 15_445 ?
O1H Cu O1R 179.47(14) . 15_445 ?
C2H O1H Cu 118.9(3) . . ?
F1A C1H F3A 106(2) . . ?
F1B C1H F2B 106(3) . . ?
F1B C1H F3B 106(2) . . ?
F2B C1H F3B 110(3) . . ?
F1A C1H F2A 115(2) . . ?
F3A C1H F2A 103(2) . . ?
F1B C1H C2H 116.1(15) . . ?
F1A C1H C2H 111.7(13) . . ?
F3A C1H C2H 112.0(11) . . ?
F2B C1H C2H 110.3(17) . . ?
F3B C1H C2H 108.7(12) . . ?
F2A C1H C2H 108.9(14) . . ?
O1H C2H C3H 128.2(5) . . ?
O1H C2H C1H 115.7(6) . . ?
C3H C2H C1H 116.1(6) . . ?
C4H C3H C2H 122.8(4) . . ?
O2H C4H C3H 130.8(4) . . ?
O2H C4H C5H 111.2(5) . . ?
C3H C4H C5H 117.9(5) . . ?
F5B C5H F6B 116(2) . . ?
F5B C5H F4B 106.9(14) . . ?
F4A C5H F4B 116.5(10) . . ?
F6B C5H F4B 97.2(16) . . ?
F4A C5H F6A 102(2) . . ?
F4B C5H F6A 101.0(14) . . ?
F5B C5H C4H 114.5(12) . . ?
F4A C5H C4H 115.5(8) . . ?
F6B C5H C4H 107.8(12) . . ?
F4B C5H C4H 112.8(7) . . ?
F6A C5H C4H 107.0(13) . . ?
C4H O2H Cu 124.9(3) . . ?
C7H O3H Cu 122.5(2) . . ?
F8B C6H F9B 110.0(13) . . ?
F9A C6H F8A 106.5(12) . . ?
F8B C6H F7B 103.0(15) . . ?
F9B C6H F7B 104.6(16) . . ?
F9A C6H F7A 106.5(12) . . ?
F8A C6H F7A 108.5(12) . . ?
F8B C6H C7H 114.7(6) . . ?
F9A C6H C7H 112.2(7) . . ?
F9B C6H C7H 113.2(6) . . ?
F8A C6H C7H 113.6(6) . . ?
F7B C6H C7H 110.3(8) . . ?
F7A C6H C7H 109.2(7) . . ?
O3H C7H C8H 128.6(3) . . ?
O3H C7H C6H 112.8(4) . . ?
C8H C7H C6H 118.6(4) . . ?
C9H C8H C7H 121.5(4) . . ?
O4H C9H C8H 128.5(4) . . ?
O4H C9H C10H 112.5(4) . . ?
C8H C9H C10H 118.9(4) . . ?
F12H C10H F11H 106.4(5) . . ?
F12H C10H F10H 106.6(6) . . ?
F11H C10H F10H 106.2(5) . . ?
F12H C10H C9H 111.2(4) . . ?
F11H C10H C9H 111.9(4) . . ?
F10H C10H C9H 114.0(4) . . ?
C9H O4H Cu 123.3(2) . . ?
N2R O1R Cu 123.4(3) . 7_544 ?
O1R N2R C11R 126.7(3) . . ?
O1R N2R C3R 121.9(4) . . ?
C11R N2R C3R 111.2(3) . . ?
C4R C3R N2R 110.2(4) . . ?
C4R C3R C5R 110.7(6) . . ?
N2R C3R C5R 105.3(5) . . ?
C4R C3R C6R 115.6(6) . . ?
N2R C3R C6R 99.6(4) . . ?
C5R C3R C6R 114.3(5) . . ?
C8R C6R N9R 107.1(5) . . ?
C8R C6R C7R 112.0(6) . . ?
N9R C6R C7R 108.3(5) . . ?
C8R C6R C3R 114.7(5) . . ?
N9R C6R C3R 99.6(4) . . ?
C7R C6R C3R 114.1(6) . . ?
O10R N9R C11R 125.9(4) . . ?
O10R N9R C6R 123.2(4) . . ?
C11R N9R C6R 110.1(4) . . ?
N2R C11R N9R 109.1(4) . . ?
N2R C11R C12R 128.2(4) . . ?
N9R C11R C12R 122.6(4) . . ?
C13R C12R N16R 105.7(3) . . ?
C13R C12R C11R 127.7(4) . . ?
N16R C12R C11R 126.6(4) . . ?
C12R C13R N14R 109.6(3) . . ?
C15R N14R C13R 105.5(3) . . ?
C15R N14R Cu 126.1(3) . . ?
C13R N14R Cu 127.7(2) . . ?
N14R C15R N16R 112.4(3) . . ?
C15R N16R C12R 106.8(3) . . ?
C15R N16R C17Q 123.8(4) . . ?
C12R N16R C17Q 128.3(4) . . ?
C15R N16R C17X 123.8(4) . . ?
C12R N16R C17X 128.3(4) . . ?
N16R C17X C18X 108.4(9) . . ?
C19X C18X C17X 115.2(16) . . ?
N16R C17Q C18Q 109.4(17) . . ?
C19Q C18Q C17Q 89(4) . . ?
Cl1S C1S Cl2S 121.1(18) . . ?
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 N14R 1.964(3) . ?
Cu O4H 1.968(3) . ?
Cu O2H 1.979(3) . ?
Cu O3H 1.979(3) . ?
Cu O1H 2.293(4) . ?
Cu O1R 2.433(3) 15_445 ?
O1H C2H 1.218(7) . ?
C1H F1B 1.19(2) . ?
C1H F1A 1.27(3) . ?
C1H F3A 1.273(17) . ?
C1H F2B 1.27(2) . ?
C1H F3B 1.33(2) . ?
C1H F2A 1.34(3) . ?
C1H C2H 1.553(11) . ?
C2H C3H 1.415(8) . ?
C3H C4H 1.351(8) . ?
C4H O2H 1.265(6) . ?
C4H C5H 1.534(7) . ?
C5H F5B 1.20(3) . ?
C5H F4A 1.26(2) . ?
C5H F6B 1.29(3) . ?
C5H F4B 1.328(9) . ?
C5H F6A 1.46(3) . ?
O3H C7H 1.243(5) . ?
C6H F8B 1.228(11) . ?
C6H F9A 1.227(13) . ?
C6H F9B 1.238(10) . ?
C6H F8A 1.249(10) . ?
C6H F7B 1.334(17) . ?
C6H F7A 1.355(15) . ?
C6H C7H 1.541(6) . ?
C7H C8H 1.379(6) . ?
C8H C9H 1.368(6) . ?
C9H O4H 1.250(5) . ?
C9H C10H 1.523(6) . ?
C10H F12H 1.301(7) . ?
C10H F11H 1.311(7) . ?
C10H F10H 1.313(7) . ?
O1R N2R 1.288(5) . ?
N2R C11R 1.334(6) . ?
N2R C3R 1.509(5) . ?
C3R C4R 1.506(8) . ?
C3R C5R 1.543(10) . ?
C3R C6R 1.547(9) . ?
C6R C8R 1.500(11) . ?
C6R N9R 1.523(6) . ?
C6R C7R 1.543(7) . ?
N9R O10R 1.260(5) . ?
N9R C11R 1.357(6) . ?
C11R C12R 1.445(5) . ?
C12R C13R 1.355(6) . ?
C12R N16R 1.386(5) . ?
C13R N14R 1.364(5) . ?
N14R C15R 1.314(5) . ?
C15R N16R 1.316(6) . ?
N16R C17Q 1.471(6) . ?
N16R C17X 1.471(6) . ?
C17X C18X 1.54(2) . ?
C18X C19X 1.50(3) . ?
C17Q C18Q 1.56(5) . ?
C18Q C19Q 1.51(6) . ?
Cl1S C1S 1.63(3) . ?
C1S Cl2S 1.74(3) . ?
