#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:39:12 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301072 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063755.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_7063755
loop_
_publ_author_name
'Tolstikov, Svyatoslav E.'
'Kolesnikov, Andrey E.'
'Smirnova, Kristina A.'
'Letyagin, Gleb A.'
'Bogomyakov, Artem S.'
'Romanenko, Galina V.'
'Ovcharenko, Victor I.'
_publ_section_title
;
 Heterospin molecular complexes of Cu(hfac)2 with pyridyl-substituted
 nitronyl nitroxides: peculiarities of structure and magnetic properties
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7655
_journal_page_last               7660
_journal_paper_doi               10.1039/D5NJ00967G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C22 H17 Br Cu F12 N3 O6'
_chemical_formula_weight         790.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2bjcmw
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-22 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                94.670(3)
_cell_angle_beta                 105.300(3)
_cell_angle_gamma                113.986(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9004(6)
_cell_length_b                   11.1739(7)
_cell_length_c                   15.2180(9)
_cell_measurement_reflns_used    8597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.54
_cell_measurement_theta_min      3.08
_cell_volume                     1449.21(16)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.969
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19568
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.821
_diffrn_reflns_theta_min         3.082
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0556
_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)+(0.0680P)²+5.0185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4568
_reflns_number_total             5098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00967g2.cif
_cod_data_source_block           0453
_cod_depositor_comments
'Adding full bibliography for 7063753--7063771.cif.'
_cod_database_code               7063755
_shelx_shelxl_version_number     2018/3
_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'
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 -0.03325(8) 0.52593(7) 0.26158(5) 0.0432(2) Uani 1 1 d . . . . .
O1 O -0.1799(4) 0.5474(4) 0.3170(3) 0.0483(8) Uani 1 1 d . . . . .
C1 C -0.3939(7) 0.4992(6) 0.3663(4) 0.0551(14) Uani 1 1 d . . . . .
F1 F -0.5353(5) 0.4101(5) 0.3537(4) 0.1105(19) Uani 1 1 d . . . . .
F2 F -0.3105(6) 0.5078(6) 0.4524(3) 0.0971(15) Uani 1 1 d . . . . .
F3 F -0.3962(6) 0.6150(4) 0.3652(3) 0.0893(13) Uani 1 1 d . . . . .
C2 C -0.3206(6) 0.4671(5) 0.2972(4) 0.0438(11) Uani 1 1 d . . . . .
C3 C -0.4110(7) 0.3599(6) 0.2227(4) 0.0540(13) Uani 1 1 d . . . . .
H3A H -0.514727 0.305942 0.216721 0.065 Uiso 1 1 calc R U . . .
C4 C -0.3488(7) 0.3310(6) 0.1563(4) 0.0519(13) Uani 1 1 d . . . . .
C5 C -0.4605(9) 0.2140(9) 0.0733(5) 0.079(2) Uani 1 1 d . . . . .
F4 F -0.563(3) 0.124(2) 0.0856(16) 0.155(12) Uani 0.5 1 d . . P A 1
F5 F -0.398(4) 0.173(3) 0.027(2) 0.164(16) Uani 0.5 1 d . . P A 1
F6 F -0.532(3) 0.272(2) 0.0113(13) 0.162(11) Uani 0.5 1 d . . P A 1
F4A F -0.486(3) 0.0974(18) 0.1060(17) 0.131(9) Uani 0.5 1 d . . P A 2
F5A F -0.402(4) 0.202(3) 0.0099(17) 0.141(14) Uani 0.5 1 d . . P A 2
F6A F -0.599(2) 0.205(3) 0.0418(19) 0.150(12) Uani 0.5 1 d . . P A 2
O2 O -0.2118(5) 0.3865(4) 0.1558(3) 0.0527(9) Uani 1 1 d . . . . .
O3 O -0.0063(5) 0.6981(4) 0.1907(3) 0.0582(10) Uani 1 1 d . . . . .
C6 C 0.0719(9) 0.8459(7) 0.0947(4) 0.0654(16) Uani 1 1 d . . . . .
F7 F 0.1707(7) 0.9560(5) 0.1579(4) 0.1145(19) Uani 1 1 d . . . . .
F8 F 0.1103(8) 0.8520(6) 0.0189(3) 0.1071(17) Uani 1 1 d . . . . .
F9 F -0.0642(6) 0.8515(5) 0.0742(4) 0.0985(15) Uani 1 1 d . . . . .
C7 C 0.0634(7) 0.7218(6) 0.1341(4) 0.0493(12) Uani 1 1 d . . . . .
C8 C 0.1417(8) 0.6530(7) 0.1044(4) 0.0578(14) Uani 1 1 d . . . . .
H8A H 0.184054 0.678283 0.057316 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1572(6) 0.5503(6) 0.1427(4) 0.0479(12) Uani 1 1 d . . . . .
C10 C 0.2597(8) 0.4941(7) 0.1121(4) 0.0616(15) Uani 1 1 d . . . . .
F10 F 0.2238(7) 0.3717(5) 0.1208(5) 0.120(2) Uani 1 1 d . . . . .
F11 F 0.2507(7) 0.4939(7) 0.0245(3) 0.115(2) Uani 1 1 d . . . . .
F12 F 0.4070(5) 0.5654(6) 0.1628(4) 0.1124(19) Uani 1 1 d . . . . .
O4 O 0.1085(5) 0.4965(4) 0.2047(3) 0.0512(9) Uani 1 1 d . . . . .
O1R O 0.2642(6) 1.0630(4) 0.5661(4) 0.0695(12) Uani 1 1 d . . . . .
N2R N 0.1992(5) 0.9756(4) 0.6091(3) 0.0450(10) Uani 1 1 d . . . . .
C3R C 0.1428(7) 1.0068(5) 0.6870(4) 0.0490(12) Uani 1 1 d . . . . .
C4R C 0.2915(10) 1.0884(9) 0.7693(6) 0.096(3) Uani 1 1 d . . . . .
H4RA H 0.264813 1.112281 0.822086 0.143 Uiso 1 1 calc R U . . .
H4RB H 0.347597 1.036143 0.784508 0.143 Uiso 1 1 calc R U . . .
H4RC H 0.355921 1.168429 0.753067 0.143 Uiso 1 1 calc R U . . .
C5R C 0.0543(9) 1.0880(7) 0.6581(6) 0.0718(19) Uani 1 1 d . . . . .
H5RA H 0.018166 1.108188 0.707412 0.108 Uiso 1 1 calc R U . . .
H5RB H 0.122247 1.170034 0.645731 0.108 Uiso 1 1 calc R U . . .
H5RC H -0.033651 1.037303 0.602816 0.108 Uiso 1 1 calc R U . . .
C6R C 0.0434(7) 0.8636(5) 0.6978(4) 0.0526(13) Uani 1 1 d . . . . .
C7R C 0.0580(13) 0.8448(8) 0.7961(5) 0.098(3) Uani 1 1 d . . . . .
H7RA H 0.018455 0.897107 0.824877 0.147 Uiso 1 1 calc R U . . .
H7RB H -0.001191 0.751755 0.795131 0.147 Uiso 1 1 calc R U . . .
H7RC H 0.165940 0.873416 0.830967 0.147 Uiso 1 1 calc R U . . .
C8R C -0.1309(8) 0.8059(7) 0.6380(7) 0.083(2) Uani 1 1 d . . . . .
H8RA H -0.179061 0.852691 0.663710 0.125 Uiso 1 1 calc R U . . .
H8RB H -0.138708 0.816923 0.575250 0.125 Uiso 1 1 calc R U . . .
H8RC H -0.182970 0.712309 0.638031 0.125 Uiso 1 1 calc R U . . .
N9R N 0.1045(5) 0.7827(4) 0.6507(3) 0.0422(9) Uani 1 1 d . . . . .
O10R O 0.0644(6) 0.6593(4) 0.6509(3) 0.0632(11) Uani 1 1 d . . . . .
C11R C 0.1842(6) 0.8509(5) 0.5981(3) 0.0400(10) Uani 1 1 d . . . . .
C12R C 0.2316(6) 0.7912(5) 0.5299(3) 0.0395(10) Uani 1 1 d . . . . .
C13R C 0.1169(6) 0.7003(5) 0.4517(4) 0.0440(11) Uani 1 1 d . . . . .
H13A H 0.013156 0.675294 0.447215 0.053 Uiso 1 1 calc R U . . .
N14R N 0.1464(5) 0.6452(4) 0.3811(3) 0.0414(9) Uani 1 1 d . . . . .
C15R C 0.2977(6) 0.6791(5) 0.3919(4) 0.0454(12) Uani 1 1 d . . . . .
H15A H 0.320827 0.640587 0.344961 0.054 Uiso 1 1 calc R U . . .
C16R C 0.4195(6) 0.7670(6) 0.4681(4) 0.0516(13) Uani 1 1 d . . . . .
H16A H 0.522227 0.787557 0.472275 0.062 Uiso 1 1 calc R U . . .
C17R C 0.3871(6) 0.8241(5) 0.5379(4) 0.0426(11) Uani 1 1 d . . . . .
Br18 Br 0.54892(7) 0.94308(7) 0.64513(5) 0.0617(2) Uani 1 1 d . . . . .
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'
Br Br -0.6763 1.2805 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu O4 177.66(16) . . ?
O1 Cu O2 89.96(15) . . ?
O4 Cu O2 88.28(16) . . ?
O1 Cu N14R 89.17(16) . . ?
O4 Cu N14R 92.33(16) . . ?
O2 Cu N14R 171.05(17) . . ?
O1 Cu O3 94.07(15) . . ?
O4 Cu O3 87.64(15) . . ?
O2 Cu O3 95.86(17) . . ?
N14R Cu O3 93.08(17) . . ?
O1 Cu O10R 83.20(15) . 2_566 ?
O4 Cu O10R 95.15(15) . 2_566 ?
O2 Cu O10R 86.20(16) . 2_566 ?
N14R Cu O10R 84.85(16) . 2_566 ?
O3 Cu O10R 176.59(13) . 2_566 ?
C2 O1 Cu 125.9(3) . . ?
F1 C1 F3 107.7(6) . . ?
F1 C1 F2 106.3(6) . . ?
F3 C1 F2 106.0(6) . . ?
F1 C1 C2 114.2(5) . . ?
F3 C1 C2 111.9(5) . . ?
F2 C1 C2 110.2(5) . . ?
O1 C2 C3 128.1(5) . . ?
O1 C2 C1 112.4(5) . . ?
C3 C2 C1 119.4(5) . . ?
O1 C2 Cu 33.4(2) . . ?
C3 C2 Cu 95.3(3) . . ?
C1 C2 Cu 144.8(4) . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
O2 C4 C3 128.5(5) . . ?
O2 C4 C5 114.5(5) . . ?
C3 C4 C5 117.0(6) . . ?
O2 C4 Cu 35.0(3) . . ?
C3 C4 Cu 93.7(4) . . ?
C5 C4 Cu 148.9(5) . . ?
F4 C5 F5 110.5(19) . . ?
F5A C5 F6A 114(2) . . ?
F5A C5 F4A 103(2) . . ?
F6A C5 F4A 103.0(17) . . ?
F4 C5 F6 105.7(19) . . ?
F5 C5 F6 101(2) . . ?
F4 C5 C4 118.0(11) . . ?
F5 C5 C4 115.4(16) . . ?
F5A C5 C4 114.1(14) . . ?
F6A C5 C4 114.6(9) . . ?
F4A C5 C4 106.8(11) . . ?
F6 C5 C4 103.6(10) . . ?
C4 O2 Cu 124.1(4) . . ?
C7 O3 Cu 122.6(4) . . ?
F8 C6 F7 109.0(6) . . ?
F8 C6 F9 106.5(6) . . ?
F7 C6 F9 104.7(6) . . ?
F8 C6 C7 114.2(6) . . ?
F7 C6 C7 110.4(5) . . ?
F9 C6 C7 111.5(6) . . ?
O3 C7 C8 128.0(5) . . ?
O3 C7 C6 114.7(5) . . ?
C8 C7 C6 117.2(5) . . ?
O3 C7 Cu 37.9(3) . . ?
C8 C7 Cu 90.2(3) . . ?
C6 C7 Cu 152.6(4) . . ?
C9 C8 C7 122.4(5) . . ?
C9 C8 H8A 118.8 . . ?
C7 C8 H8A 118.8 . . ?
O4 C9 C8 131.0(5) . . ?
O4 C9 C10 111.6(5) . . ?
C8 C9 C10 117.3(5) . . ?
O4 C9 Cu 32.3(2) . . ?
C8 C9 Cu 98.9(3) . . ?
C10 C9 Cu 143.9(4) . . ?
F10 C10 F12 106.4(6) . . ?
F10 C10 F11 105.8(6) . . ?
F12 C10 F11 107.3(6) . . ?
F10 C10 C9 113.3(5) . . ?
F12 C10 C9 110.5(5) . . ?
F11 C10 C9 113.0(5) . . ?
C9 O4 Cu 127.5(4) . . ?
O1R N2R C11R 125.5(4) . . ?
O1R N2R C3R 122.8(4) . . ?
C11R N2R C3R 111.4(4) . . ?
N2R C3R C5R 109.1(5) . . ?
N2R C3R C4R 104.6(5) . . ?
C5R C3R C4R 111.1(6) . . ?
N2R C3R C6R 101.0(4) . . ?
C5R C3R C6R 115.6(5) . . ?
C4R C3R C6R 114.3(6) . . ?
C3R C4R H4RA 109.5 . . ?
C3R C4R H4RB 109.5 . . ?
H4RA C4R H4RB 109.5 . . ?
C3R C4R H4RC 109.5 . . ?
H4RA C4R H4RC 109.5 . . ?
H4RB C4R H4RC 109.5 . . ?
C3R C5R H5RA 109.5 . . ?
C3R C5R H5RB 109.5 . . ?
H5RA C5R H5RB 109.5 . . ?
C3R C5R H5RC 109.5 . . ?
H5RA C5R H5RC 109.5 . . ?
H5RB C5R H5RC 109.5 . . ?
N9R C6R C7R 110.8(5) . . ?
N9R C6R C8R 104.2(5) . . ?
C7R C6R C8R 110.2(7) . . ?
N9R C6R C3R 101.6(4) . . ?
C7R C6R C3R 116.2(6) . . ?
C8R C6R C3R 112.8(5) . . ?
C6R C7R H7RA 109.5 . . ?
C6R C7R H7RB 109.5 . . ?
H7RA C7R H7RB 109.5 . . ?
C6R C7R H7RC 109.5 . . ?
H7RA C7R H7RC 109.5 . . ?
H7RB C7R H7RC 109.5 . . ?
C6R C8R H8RA 109.5 . . ?
C6R C8R H8RB 109.5 . . ?
H8RA C8R H8RB 109.5 . . ?
C6R C8R H8RC 109.5 . . ?
H8RA C8R H8RC 109.5 . . ?
H8RB C8R H8RC 109.5 . . ?
O10R N9R C11R 125.0(4) . . ?
O10R N9R C6R 123.0(4) . . ?
C11R N9R C6R 111.2(4) . . ?
N9R O10R Cu 150.1(3) . 2_566 ?
N2R C11R N9R 110.7(4) . . ?
N2R C11R C12R 124.8(4) . . ?
N9R C11R C12R 124.2(4) . . ?
C13R C12R C17R 117.8(5) . . ?
C13R C12R C11R 118.3(4) . . ?
C17R C12R C11R 123.9(5) . . ?
N14R C13R C12R 123.7(5) . . ?
N14R C13R Cu 36.7(2) . . ?
C12R C13R Cu 159.8(4) . . ?
N14R C13R H13A 118.1 . . ?
C12R C13R H13A 118.1 . . ?
Cu C13R H13A 81.7 . . ?
C15R N14R C13R 116.5(4) . . ?
C15R N14R Cu 123.2(3) . . ?
C13R N14R Cu 120.2(3) . . ?
N14R C15R C16R 123.8(5) . . ?
N14R C15R Cu 34.8(2) . . ?
C16R C15R Cu 158.3(4) . . ?
N14R C15R H15A 118.1 . . ?
C16R C15R H15A 118.1 . . ?
Cu C15R H15A 83.4 . . ?
C17R C16R C15R 118.7(5) . . ?
C17R C16R H16A 120.6 . . ?
C15R C16R H16A 120.6 . . ?
C16R C17R C12R 119.4(5) . . ?
C16R C17R Br18 120.7(4) . . ?
C12R C17R Br18 119.8(4) . . ?
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 O1 1.942(3) . ?
Cu O4 1.949(3) . ?
Cu O2 1.999(4) . ?
Cu N14R 2.054(4) . ?
Cu O3 2.238(4) . ?
Cu O10R 2.510(4) 2_566 ?
O1 C2 1.247(6) . ?
C1 F1 1.297(7) . ?
C1 F3 1.305(7) . ?
C1 F2 1.324(8) . ?
C1 C2 1.521(8) . ?
C2 C3 1.375(8) . ?
C3 C4 1.394(8) . ?
C3 H3A 0.9300 . ?
C4 O2 1.243(7) . ?
C4 C5 1.532(9) . ?
C5 F4 1.176(17) . ?
C5 F5 1.23(2) . ?
C5 F5A 1.27(2) . ?
C5 F6A 1.283(17) . ?
C5 F4A 1.38(2) . ?
C5 F6 1.39(2) . ?
O3 C7 1.221(7) . ?
C6 F8 1.305(8) . ?
C6 F7 1.314(8) . ?
C6 F9 1.329(8) . ?
C6 C7 1.535(9) . ?
C7 C8 1.418(8) . ?
C8 C9 1.373(8) . ?
C8 H8A 0.9300 . ?
C9 O4 1.257(7) . ?
C9 C10 1.537(8) . ?
C10 F10 1.293(8) . ?
C10 F12 1.311(8) . ?
C10 F11 1.312(7) . ?
O1R N2R 1.270(6) . ?
N2R C11R 1.332(6) . ?
N2R C3R 1.510(6) . ?
C3R C5R 1.515(8) . ?
C3R C4R 1.522(10) . ?
C3R C6R 1.550(8) . ?
C4R H4RA 0.9600 . ?
C4R H4RB 0.9600 . ?
C4R H4RC 0.9600 . ?
C5R H5RA 0.9600 . ?
C5R H5RB 0.9600 . ?
C5R H5RC 0.9600 . ?
C6R N9R 1.505(6) . ?
C6R C7R 1.505(9) . ?
C6R C8R 1.546(10) . ?
C7R H7RA 0.9600 . ?
C7R H7RB 0.9600 . ?
C7R H7RC 0.9600 . ?
C8R H8RA 0.9600 . ?
C8R H8RB 0.9600 . ?
C8R H8RC 0.9600 . ?
N9R O10R 1.271(5) . ?
N9R C11R 1.336(6) . ?
C11R C12R 1.463(7) . ?
C12R C13R 1.374(7) . ?
C12R C17R 1.398(7) . ?
C13R N14R 1.351(6) . ?
C13R H13A 0.9300 . ?
N14R C15R 1.346(6) . ?
C15R C16R 1.370(8) . ?
C15R H15A 0.9300 . ?
C16R C17R 1.369(7) . ?
C16R H16A 0.9300 . ?
C17R Br18 1.879(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu O1 C2 C3 -12.5(8) . . . . ?
Cu O1 C2 C1 168.3(4) . . . . ?
F1 C1 C2 O1 -173.2(6) . . . . ?
F3 C1 C2 O1 64.1(7) . . . . ?
F2 C1 C2 O1 -53.6(7) . . . . ?
F1 C1 C2 C3 7.6(8) . . . . ?
F3 C1 C2 C3 -115.1(6) . . . . ?
F2 C1 C2 C3 127.1(6) . . . . ?
F1 C1 C2 Cu -162.1(5) . . . . ?
F3 C1 C2 Cu 75.2(8) . . . . ?
F2 C1 C2 Cu -42.5(9) . . . . ?
O1 C2 C3 C4 -1.6(9) . . . . ?
C1 C2 C3 C4 177.5(5) . . . . ?
Cu C2 C3 C4 -8.5(6) . . . . ?
C2 C3 C4 O2 4.6(10) . . . . ?
C2 C3 C4 C5 -177.0(6) . . . . ?
C2 C3 C4 Cu 8.4(6) . . . . ?
O2 C4 C5 F4 147(2) . . . . ?
C3 C4 C5 F4 -32(3) . . . . ?
Cu C4 C5 F4 138(2) . . . . ?
O2 C4 C5 F5 13(2) . . . . ?
C3 C4 C5 F5 -165(2) . . . . ?
Cu C4 C5 F5 4(3) . . . . ?
O2 C4 C5 F5A -9(2) . . . . ?
C3 C4 C5 F5A 172(2) . . . . ?
Cu C4 C5 F5A -18(3) . . . . ?
O2 C4 C5 F6A -142(2) . . . . ?
C3 C4 C5 F6A 39(2) . . . . ?
Cu C4 C5 F6A -151(2) . . . . ?
O2 C4 C5 F4A 104.2(14) . . . . ?
C3 C4 C5 F4A -74.5(14) . . . . ?
Cu C4 C5 F4A 95.2(15) . . . . ?
O2 C4 C5 F6 -96.8(15) . . . . ?
C3 C4 C5 F6 84.6(15) . . . . ?
Cu C4 C5 F6 -105.8(15) . . . . ?
C3 C4 O2 Cu 6.5(9) . . . . ?
C5 C4 O2 Cu -171.9(5) . . . . ?
Cu O3 C7 C8 -2.0(9) . . . . ?
Cu O3 C7 C6 -178.8(4) . . . . ?
F8 C6 C7 O3 -163.7(6) . . . . ?
F7 C6 C7 O3 73.0(8) . . . . ?
F9 C6 C7 O3 -43.0(8) . . . . ?
F8 C6 C7 C8 19.0(9) . . . . ?
F7 C6 C7 C8 -104.2(7) . . . . ?
F9 C6 C7 C8 139.8(6) . . . . ?
F8 C6 C7 Cu -165.3(6) . . . . ?
F7 C6 C7 Cu 71.5(11) . . . . ?
F9 C6 C7 Cu -44.5(11) . . . . ?
O3 C7 C8 C9 -4.4(10) . . . . ?
C6 C7 C8 C9 172.5(6) . . . . ?
Cu C7 C8 C9 -5.6(6) . . . . ?
C7 C8 C9 O4 1.6(11) . . . . ?
C7 C8 C9 C10 -173.5(6) . . . . ?
C7 C8 C9 Cu 6.0(7) . . . . ?
O4 C9 C10 F10 28.7(8) . . . . ?
C8 C9 C10 F10 -155.2(6) . . . . ?
Cu C9 C10 F10 25.6(10) . . . . ?
O4 C9 C10 F12 -90.7(7) . . . . ?
C8 C9 C10 F12 85.4(7) . . . . ?
Cu C9 C10 F12 -93.8(8) . . . . ?
O4 C9 C10 F11 149.0(6) . . . . ?
C8 C9 C10 F11 -34.9(9) . . . . ?
Cu C9 C10 F11 145.9(6) . . . . ?
C8 C9 O4 Cu 8.0(9) . . . . ?
C10 C9 O4 Cu -176.6(4) . . . . ?
O1R N2R C3R C5R 45.7(7) . . . . ?
C11R N2R C3R C5R -139.9(5) . . . . ?
O1R N2R C3R C4R -73.3(7) . . . . ?
C11R N2R C3R C4R 101.2(6) . . . . ?
O1R N2R C3R C6R 167.8(5) . . . . ?
C11R N2R C3R C6R -17.7(6) . . . . ?
N2R C3R C6R N9R 18.8(5) . . . . ?
C5R C3R C6R N9R 136.3(5) . . . . ?
C4R C3R C6R N9R -92.8(6) . . . . ?
N2R C3R C6R C7R 139.2(6) . . . . ?
C5R C3R C6R C7R -103.4(7) . . . . ?
C4R C3R C6R C7R 27.5(8) . . . . ?
N2R C3R C6R C8R -92.1(6) . . . . ?
C5R C3R C6R C8R 25.4(7) . . . . ?
C4R C3R C6R C8R 156.2(6) . . . . ?
C7R C6R N9R O10R 49.2(8) . . . . ?
C8R C6R N9R O10R -69.3(7) . . . . ?
C3R C6R N9R O10R 173.3(5) . . . . ?
C7R C6R N9R C11R -140.3(6) . . . . ?
C8R C6R N9R C11R 101.2(5) . . . . ?
C3R C6R N9R C11R -16.2(6) . . . . ?
C11R N9R O10R Cu 137.8(6) . . . 2_566 ?
C6R N9R O10R Cu -53.0(10) . . . 2_566 ?
O1R N2R C11R N9R -177.4(5) . . . . ?
C3R N2R C11R N9R 8.3(6) . . . . ?
O1R N2R C11R C12R -4.3(8) . . . . ?
C3R N2R C11R C12R -178.6(5) . . . . ?
O10R N9R C11R N2R 175.9(5) . . . . ?
C6R N9R C11R N2R 5.7(6) . . . . ?
O10R N9R C11R C12R 2.8(8) . . . . ?
C6R N9R C11R C12R -167.5(5) . . . . ?
N2R C11R C12R C13R -104.8(6) . . . . ?
N9R C11R C12R C13R 67.4(7) . . . . ?
N2R C11R C12R C17R 73.2(7) . . . . ?
N9R C11R C12R C17R -114.6(6) . . . . ?
C17R C12R C13R N14R -2.6(8) . . . . ?
C11R C12R C13R N14R 175.6(5) . . . . ?
C17R C12R C13R Cu -14.0(14) . . . . ?
C11R C12R C13R Cu 164.2(8) . . . . ?
C12R C13R N14R C15R 2.9(8) . . . . ?
Cu C13R N14R C15R 176.4(6) . . . . ?
C12R C13R N14R Cu -173.5(4) . . . . ?
C13R N14R C15R C16R -1.7(8) . . . . ?
Cu N14R C15R C16R 174.6(4) . . . . ?
C13R N14R C15R Cu -176.3(7) . . . . ?
N14R C15R C16R C17R 0.3(9) . . . . ?
Cu C15R C16R C17R 8.6(14) . . . . ?
C15R C16R C17R C12R 0.1(8) . . . . ?
C15R C16R C17R Br18 178.9(4) . . . . ?
C13R C12R C17R C16R 1.0(7) . . . . ?
C11R C12R C17R C16R -177.1(5) . . . . ?
C13R C12R C17R Br18 -177.8(4) . . . . ?
C11R C12R C17R Br18 4.1(7) . . . . ?
