#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/50/4515098.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_4515098
loop_
_publ_author_name
'Sherstobitova, Tatiana'
'Maryunina, Kseniya'
'Tolstikov, Svyatoslav'
'Letyagin, Gleb'
'Romanenko, Galina'
'Nishihara, Sadafumi'
'Inoue, Katsuya'
_publ_section_title
;
 Ligand Structure Effects on Molecular Assembly and Magnetic Properties of
 Copper(II) Complexes with 3-Pyridyl-Substituted Nitronyl Nitroxide
 Derivatives
;
_journal_issue                   17
_journal_name_full               'ACS Omega'
_journal_page_first              17160
_journal_paper_doi               10.1021/acsomega.9b01575
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C13.5 H9 Br0.5 Cu0.75 F9 N1.5 O4'
_chemical_formula_weight         514.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                75.169(7)
_cell_angle_beta                 79.992(7)
_cell_angle_gamma                89.769(7)
_cell_formula_units_Z            4
_cell_length_a                   11.8170(18)
_cell_length_b                   12.746(2)
_cell_length_c                   13.058(2)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.94
_cell_volume                     1870.6(5)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             1011
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0364
_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)+(0.0400P)²+0.9715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6805
_reflns_number_total             9319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1916626.cif
_cod_data_source_block           qqq
_cod_original_formula_sum        'C13.50 H9 Br0.50 Cu0.75 F9 N1.50 O4'
_cod_database_code               4515098
_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. 
;
_shelx_estimated_absorpt_t_min   0.558
_shelx_estimated_absorpt_t_max   0.852
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
Cu1 Cu 0.67792(2) 0.18178(2) 0.54251(2) 0.04073(8) Uani 1 1 d . . . . .
O1 O 0.80690(15) 0.10184(14) 0.44754(16) 0.0588(5) Uani 1 1 d . . . . .
C1 C 0.9839(3) 0.0971(3) 0.3350(3) 0.0750(9) Uani 1 1 d . . . . .
F1 F 0.9980(12) 0.1127(14) 0.2314(10) 0.117(6) Uani 0.5 1 d . . P A 1
F2 F 1.0825(12) 0.1249(15) 0.3508(18) 0.124(6) Uani 0.5 1 d . . P A 1
F3 F 0.9754(15) -0.0090(14) 0.3801(16) 0.137(6) Uani 0.5 1 d . . P A 1
F1A F 1.0208(13) 0.1416(15) 0.2340(11) 0.145(6) Uani 0.5 1 d . . P A 2
F2A F 1.0671(12) 0.1044(17) 0.3862(18) 0.144(7) Uani 0.5 1 d . . P A 2
F3A F 0.9526(14) 0.0003(12) 0.3399(14) 0.115(5) Uani 0.5 1 d . . P A 2
C2 C 0.8829(2) 0.1585(2) 0.3802(2) 0.0536(6) Uani 1 1 d . . . . .
C3 C 0.8880(2) 0.2726(2) 0.3400(2) 0.0580(7) Uani 1 1 d . . . . .
H3A H 0.954341 0.305624 0.293573 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8011(2) 0.3370(2) 0.36558(19) 0.0487(6) Uani 1 1 d . . . . .
C5 C 0.8158(3) 0.4602(3) 0.3175(3) 0.0796(10) Uani 1 1 d . . . . .
F4 F 0.7358(2) 0.4955(2) 0.2605(2) 0.1395(11) Uani 1 1 d . . . . .
F5 F 0.8065(3) 0.51042(17) 0.3947(3) 0.1317(10) Uani 1 1 d . . . . .
F6 F 0.91700(19) 0.49108(16) 0.2561(2) 0.1122(8) Uani 1 1 d . . . . .
O2 O 0.70282(13) 0.31111(12) 0.42501(13) 0.0466(4) Uani 1 1 d . . . . .
O3 O 0.64834(14) 0.05955(13) 0.66615(12) 0.0476(4) Uani 1 1 d . . . . .
C6 C 0.6702(3) -0.0678(2) 0.8232(2) 0.0574(7) Uani 1 1 d . . . . .
F7 F 0.6614(12) -0.1503(9) 0.7810(9) 0.092(4) Uani 0.5 1 d . . P B 1
F8 F 0.7508(9) -0.1005(10) 0.8835(9) 0.078(2) Uani 0.5 1 d . . P B 1
F9 F 0.5816(8) -0.0713(10) 0.8729(10) 0.124(4) Uani 0.5 1 d . . P B 1
F7A F 0.6865(12) -0.1455(8) 0.7775(10) 0.097(4) Uani 0.5 1 d . . P B 2
F8A F 0.7096(10) -0.0809(10) 0.9123(9) 0.114(4) Uani 0.5 1 d . . P B 2
F9A F 0.5474(8) -0.0620(8) 0.8688(7) 0.0763(19) Uani 0.5 1 d . . P B 2
C7 C 0.7063(2) 0.03995(18) 0.74075(17) 0.0418(5) Uani 1 1 d . . . . .
C8 C 0.7935(2) 0.1017(2) 0.7563(2) 0.0498(6) Uani 1 1 d . . . . .
H8A H 0.830174 0.075428 0.814733 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8282(2) 0.2027(2) 0.6864(2) 0.0510(6) Uani 1 1 d . . . . .
C10 C 0.9202(4) 0.2712(3) 0.7127(4) 0.0871(11) Uani 1 1 d . . . . .
F10 F 0.9846(14) 0.3216(18) 0.6280(11) 0.209(9) Uani 0.5 1 d . . P C 1
F11 F 0.9826(14) 0.2185(12) 0.7721(15) 0.166(6) Uani 0.5 1 d . . P C 1
F12 F 0.8678(13) 0.3420(14) 0.7561(18) 0.203(8) Uani 0.5 1 d . . P C 1
F10A F 1.0206(7) 0.2674(13) 0.6555(13) 0.143(5) Uani 0.5 1 d . . P C 2
F11A F 0.9299(12) 0.2405(11) 0.8154(9) 0.131(6) Uani 0.5 1 d . . P C 2
F12A F 0.8971(11) 0.3726(7) 0.6912(14) 0.131(5) Uani 0.5 1 d . . P C 2
O4 O 0.79182(16) 0.24723(14) 0.60282(15) 0.0591(5) Uani 1 1 d . . . . .
O1S O 0.53987(12) 0.13537(11) 0.49989(11) 0.0379(3) Uani 1 1 d . . . . .
N1S N 0.48933(15) 0.20600(13) 0.43333(13) 0.0344(4) Uani 1 1 d . . . . .
C1S C 0.3834(2) 0.26000(18) 0.47129(18) 0.0426(5) Uani 1 1 d . . . . .
C2S C 0.3951(3) 0.2890(3) 0.5742(2) 0.0705(8) Uani 1 1 d . . . . .
H2SA H 0.327162 0.323680 0.598637 0.106 Uiso 1 1 calc R U . . .
H2SB H 0.404591 0.224175 0.628224 0.106 Uiso 1 1 calc R U . . .
H2SC H 0.460899 0.337625 0.561152 0.106 Uiso 1 1 calc R U . . .
C3S C 0.2842(2) 0.1762(2) 0.4922(2) 0.0603(7) Uani 1 1 d . . . . .
H3SA H 0.213465 0.206564 0.516958 0.090 Uiso 1 1 calc R U . . .
H3SB H 0.279294 0.156686 0.426755 0.090 Uiso 1 1 calc R U . . .
H3SC H 0.297699 0.112623 0.546031 0.090 Uiso 1 1 calc R U . . .
C4S C 0.3833(2) 0.35768(18) 0.3711(2) 0.0478(5) Uani 1 1 d . . . . .
C5S C 0.4451(3) 0.4606(2) 0.3760(3) 0.0738(9) Uani 1 1 d . . . . .
H5SA H 0.400956 0.490333 0.430101 0.111 Uiso 1 1 calc R U . . .
H5SB H 0.519628 0.443349 0.393779 0.111 Uiso 1 1 calc R U . . .
H5SC H 0.453508 0.512809 0.307345 0.111 Uiso 1 1 calc R U . . .
C6S C 0.2661(3) 0.3828(3) 0.3391(3) 0.0739(9) Uani 1 1 d . . . . .
H6SA H 0.217842 0.408843 0.393693 0.111 Uiso 1 1 calc R U . . .
H6SB H 0.275533 0.437373 0.271840 0.111 Uiso 1 1 calc R U . . .
H6SC H 0.231022 0.317975 0.331631 0.111 Uiso 1 1 calc R U . . .
N2S N 0.45799(17) 0.31695(14) 0.28493(14) 0.0426(4) Uani 1 1 d . . . . .
O2S O 0.46321(18) 0.36092(15) 0.18553(14) 0.0650(5) Uani 1 1 d . . . . .
C7S C 0.52123(18) 0.23352(16) 0.32609(16) 0.0369(4) Uani 1 1 d . . . . .
C8S C 0.60590(19) 0.18059(18) 0.26405(17) 0.0398(5) Uani 1 1 d . . . . .
C9S C 0.6753(2) 0.2369(2) 0.1684(2) 0.0573(6) Uani 1 1 d . . . . .
H9SA H 0.670356 0.311498 0.142365 0.069 Uiso 1 1 calc R U . . .
C10S C 0.7511(3) 0.1800(3) 0.1132(2) 0.0696(8) Uani 1 1 d . . . . .
H10A H 0.799238 0.214989 0.049285 0.084 Uiso 1 1 calc R U . . .
C11S C 0.7535(2) 0.0702(3) 0.1552(2) 0.0622(7) Uani 1 1 d . . . . .
BrS Br 0.85710(4) -0.01068(4) 0.08049(3) 0.10316(16) Uani 1 1 d . . . . .
N3S N 0.6895(2) 0.01340(19) 0.24482(19) 0.0595(6) Uani 1 1 d . . . . .
C12S C 0.6169(2) 0.06912(19) 0.29845(19) 0.0471(5) Uani 1 1 d . . . . .
H12A H 0.570920 0.031299 0.362518 0.057 Uiso 1 1 calc R U . . .
Cu2 Cu 0.500000 0.500000 0.000000 0.04295(10) Uani 1 2 d S . P . .
O5 O 0.46750(15) 0.61873(14) 0.06495(14) 0.0515(4) Uani 1 1 d . . . . .
C11 C 0.4887(3) 0.7686(2) 0.1308(2) 0.0675(8) Uani 1 1 d . . . . .
F13 F 0.4336(14) 0.7156(12) 0.2220(10) 0.116(5) Uani 0.5 1 d . . P D 1
F14 F 0.5655(16) 0.8279(17) 0.1486(18) 0.132(6) Uani 0.5 1 d . . P D 1
F15 F 0.4252(14) 0.8301(10) 0.0744(8) 0.082(4) Uani 0.5 1 d . . P D 1
F13A F 0.4311(10) 0.7316(11) 0.2355(10) 0.0747(19) Uani 0.5 1 d . . P D 2
F14A F 0.5655(12) 0.8472(15) 0.1323(17) 0.096(3) Uani 0.5 1 d . . P D 2
F15A F 0.4051(15) 0.8157(12) 0.0781(11) 0.099(4) Uani 0.5 1 d . . P D 2
C12 C 0.5422(2) 0.68052(19) 0.07940(18) 0.0491(6) Uani 1 1 d . . . . .
C13 C 0.6595(2) 0.6756(2) 0.0557(2) 0.0575(7) Uani 1 1 d . . . . .
H13A H 0.705695 0.727895 0.068701 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7104(2) 0.5952(2) 0.0130(2) 0.0521(6) Uani 1 1 d . . . . .
C15 C 0.8413(3) 0.5952(4) -0.0159(3) 0.0851(10) Uani 1 1 d . . . . .
F16 F 0.8796(11) 0.4979(16) 0.0035(17) 0.144(7) Uani 0.5 1 d . . P E 1
F17 F 0.8671(16) 0.6513(12) -0.1242(16) 0.132(5) Uani 0.5 1 d . . P E 1
F18 F 0.894(2) 0.6556(16) 0.037(2) 0.103(4) Uani 0.5 1 d . . P E 1
F16A F 0.8767(14) 0.5009(17) 0.0353(15) 0.121(6) Uani 0.5 1 d . . P E 2
F17A F 0.8784(14) 0.5994(12) -0.1142(13) 0.120(4) Uani 0.5 1 d . . P E 2
F18A F 0.894(2) 0.666(2) 0.010(2) 0.148(8) Uani 0.5 1 d . . P E 2
O6 O 0.66223(14) 0.51780(14) -0.00772(14) 0.0519(4) 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 0.0033 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'
Br Br -0.2901 2.4595 '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
O3 Cu1 O2 175.81(8) . .
O3 Cu1 O1S 87.58(6) . .
O2 Cu1 O1S 93.18(6) . .
O3 Cu1 O4 92.25(7) . .
O2 Cu1 O4 86.07(7) . .
O1S Cu1 O4 166.91(8) . .
O3 Cu1 O1 95.14(7) . .
O2 Cu1 O1 88.82(7) . .
O1S Cu1 O1 98.71(7) . .
O4 Cu1 O1 94.34(8) . .
C2 O1 Cu1 118.62(17) . .
F3A C1 F1A 105.3(11) . .
F3A C1 F2A 114.4(11) . .
F1A C1 F2A 107.6(13) . .
F2 C1 F1 103.7(12) . .
F2 C1 F3 103.0(11) . .
F1 C1 F3 108.4(11) . .
F3A C1 C2 111.1(8) . .
F2 C1 C2 114.5(7) . .
F1A C1 C2 111.1(8) . .
F2A C1 C2 107.3(8) . .
F1 C1 C2 113.2(7) . .
F3 C1 C2 113.2(9) . .
O1 C2 C3 127.5(2) . .
O1 C2 C1 115.7(3) . .
C3 C2 C1 116.8(3) . .
C4 C3 C2 123.5(2) . .
C4 C3 H3A 118.3 . .
C2 C3 H3A 118.3 . .
O2 C4 C3 129.8(2) . .
O2 C4 C5 111.0(2) . .
C3 C4 C5 119.2(2) . .
F4 C5 F5 107.5(4) . .
F4 C5 F6 108.4(3) . .
F5 C5 F6 106.4(3) . .
F4 C5 C4 110.8(3) . .
F5 C5 C4 110.2(3) . .
F6 C5 C4 113.2(3) . .
C4 O2 Cu1 121.43(15) . .
C7 O3 Cu1 124.27(14) . .
F7A C6 F8A 115.7(8) . .
F9 C6 F7 100.8(10) . .
F9 C6 F8 112.7(8) . .
F7 C6 F8 101.6(7) . .
F7A C6 F9A 111.5(8) . .
F8A C6 F9A 97.3(6) . .
F9 C6 C7 115.2(7) . .
F7A C6 C7 109.6(6) . .
F8A C6 C7 114.7(6) . .
F7 C6 C7 114.2(5) . .
F8 C6 C7 111.2(6) . .
F9A C6 C7 107.2(5) . .
O3 C7 C8 129.1(2) . .
O3 C7 C6 112.7(2) . .
C8 C7 C6 118.2(2) . .
C7 C8 C9 121.3(2) . .
C7 C8 H8A 119.4 . .
C9 C8 H8A 119.4 . .
O4 C9 C8 127.4(2) . .
O4 C9 C10 113.9(2) . .
C8 C9 C10 118.7(2) . .
F11 C10 F10 107.0(9) . .
F11 C10 F12 110.2(10) . .
F10 C10 F12 107.5(11) . .
F12A C10 F10A 105.1(9) . .
F12A C10 F11A 107.4(9) . .
F10A C10 F11A 108.0(8) . .
F11 C10 C9 114.5(7) . .
F10 C10 C9 110.1(7) . .
F12 C10 C9 107.3(6) . .
F12A C10 C9 111.4(5) . .
F10A C10 C9 112.3(6) . .
F11A C10 C9 112.3(6) . .
C9 O4 Cu1 124.97(16) . .
N1S O1S Cu1 118.87(11) . .
O1S N1S C7S 124.81(18) . .
O1S N1S C1S 121.85(16) . .
C7S N1S C1S 113.25(16) . .
N1S C1S C2S 109.4(2) . .
N1S C1S C3S 105.75(18) . .
C2S C1S C3S 110.3(2) . .
N1S C1S C4S 100.29(17) . .
C2S C1S C4S 115.8(2) . .
C3S C1S C4S 114.3(2) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C1S C3S H3SA 109.5 . .
C1S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
C1S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
N2S C4S C6S 108.9(2) . .
N2S C4S C5S 105.8(2) . .
C6S C4S C5S 110.9(2) . .
N2S C4S C1S 100.90(17) . .
C6S C4S C1S 115.3(2) . .
C5S C4S C1S 114.0(2) . .
C4S C5S H5SA 109.5 . .
C4S C5S H5SB 109.5 . .
H5SA C5S H5SB 109.5 . .
C4S C5S H5SC 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
C4S C6S H6SA 109.5 . .
C4S C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
C4S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
O2S N2S C7S 125.0(2) . .
O2S N2S C4S 122.57(18) . .
C7S N2S C4S 112.39(17) . .
N1S C7S N2S 108.12(19) . .
N1S C7S C8S 126.23(18) . .
N2S C7S C8S 125.61(19) . .
C12S C8S C9S 117.9(2) . .
C12S C8S C7S 119.6(2) . .
C9S C8S C7S 122.5(2) . .
C10S C9S C8S 118.7(3) . .
C10S C9S H9SA 120.6 . .
C8S C9S H9SA 120.6 . .
C11S C10S C9S 117.8(3) . .
C11S C10S H10A 121.1 . .
C9S C10S H10A 121.1 . .
N3S C11S C10S 125.7(3) . .
N3S C11S BrS 115.5(2) . .
C10S C11S BrS 118.8(2) . .
C11S N3S C12S 116.2(2) . .
N3S C12S C8S 123.7(2) . .
N3S C12S H12A 118.2 . .
C8S C12S H12A 118.2 . .
O6 Cu2 O6 180.0 . 2_665
O6 Cu2 O5 87.39(7) . 2_665
O6 Cu2 O5 92.61(7) 2_665 2_665
O6 Cu2 O5 92.61(7) . .
O6 Cu2 O5 87.39(7) 2_665 .
O5 Cu2 O5 180.0 2_665 .
C12 O5 Cu2 124.84(16) . .
F15 C11 F14 108.1(13) . .
F15 C11 F13 112.7(9) . .
F14 C11 F13 107.1(13) . .
F15A C11 F14A 108.8(12) . .
F15A C11 F13A 102.7(8) . .
F14A C11 F13A 105.7(10) . .
F15 C11 C12 113.4(7) . .
F14 C11 C12 111.4(9) . .
F13 C11 C12 104.0(7) . .
F15A C11 C12 109.7(7) . .
F14A C11 C12 114.0(6) . .
F13A C11 C12 115.2(6) . .
O5 C12 C13 127.7(2) . .
O5 C12 C11 112.2(3) . .
C13 C12 C11 120.1(3) . .
C12 C13 C14 121.6(2) . .
C12 C13 H13A 119.2 . .
C14 C13 H13A 119.2 . .
O6 C14 C13 127.9(2) . .
O6 C14 C15 112.3(3) . .
C13 C14 C15 119.8(3) . .
F18A C15 F17A 109.1(16) . .
F18A C15 F16A 105.9(13) . .
F17A C15 F16A 103.0(12) . .
F16 C15 F18 109.3(12) . .
F16 C15 F17 113.1(13) . .
F18 C15 F17 105.3(13) . .
F18A C15 C14 115.1(15) . .
F17A C15 C14 113.8(8) . .
F16 C15 C14 112.4(6) . .
F16A C15 C14 108.9(8) . .
F18 C15 C14 111.8(12) . .
F17 C15 C14 104.7(8) . .
C14 O6 Cu2 124.82(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9174(15) .
Cu1 O2 1.9261(15) .
Cu1 O1S 1.9527(14) .
Cu1 O4 1.9599(17) .
Cu1 O1 2.2083(19) .
O1 C2 1.228(3) .
C1 F3A 1.272(15) .
C1 F2 1.284(13) .
C1 F1A 1.293(15) .
C1 F2A 1.297(15) .
C1 F1 1.296(12) .
C1 F3 1.327(18) .
C1 C2 1.539(4) .
C2 C3 1.412(4) .
C3 C4 1.362(4) .
C3 H3A 0.9300 .
C4 O2 1.272(3) .
C4 C5 1.533(4) .
C5 F4 1.312(4) .
C5 F5 1.315(5) .
C5 F6 1.318(4) .
O3 C7 1.260(3) .
C6 F9 1.125(10) .
C6 F7A 1.280(10) .
C6 F8A 1.299(12) .
C6 F7 1.318(11) .
C6 F8 1.339(11) .
C6 F9A 1.478(9) .
C6 C7 1.521(3) .
C7 C8 1.373(3) .
C8 C9 1.389(3) .
C8 H8A 0.9300 .
C9 O4 1.241(3) .
C9 C10 1.534(4) .
C10 F11 1.234(12) .
C10 F10 1.251(13) .
C10 F12 1.286(15) .
C10 F12A 1.289(10) .
C10 F10A 1.295(10) .
C10 F11A 1.323(11) .
O1S N1S 1.303(2) .
N1S C7S 1.339(3) .
N1S C1S 1.496(3) .
C1S C2S 1.510(3) .
C1S C3S 1.530(3) .
C1S C4S 1.558(3) .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3S H3SA 0.9600 .
C3S H3SB 0.9600 .
C3S H3SC 0.9600 .
C4S N2S 1.505(3) .
C4S C6S 1.525(4) .
C4S C5S 1.525(4) .
C5S H5SA 0.9600 .
C5S H5SB 0.9600 .
C5S H5SC 0.9600 .
C6S H6SA 0.9600 .
C6S H6SB 0.9600 .
C6S H6SC 0.9600 .
N2S O2S 1.266(2) .
N2S C7S 1.349(3) .
C7S C8S 1.451(3) .
C8S C12S 1.389(3) .
C8S C9S 1.392(3) .
C9S C10S 1.373(4) .
C9S H9SA 0.9300 .
C10S C11S 1.369(4) .
C10S H10A 0.9300 .
C11S N3S 1.314(4) .
C11S BrS 1.898(3) .
N3S C12S 1.331(3) .
C12S H12A 0.9300 .
Cu2 O6 1.9135(17) .
Cu2 O6 1.9135(17) 2_665
Cu2 O5 1.9225(17) 2_665
Cu2 O5 1.9225(17) .
O5 C12 1.255(3) .
C11 F15 1.270(14) .
C11 F14 1.272(17) .
C11 F13 1.273(14) .
C11 F15A 1.353(15) .
C11 F14A 1.361(16) .
C11 F13A 1.380(13) .
C11 C12 1.530(4) .
C12 C13 1.371(4) .
C13 C14 1.376(4) .
C13 H13A 0.9300 .
C14 O6 1.251(3) .
C14 C15 1.527(4) .
C15 F18A 1.25(3) .
C15 F17A 1.270(17) .
C15 F16 1.30(2) .
C15 F16A 1.323(19) .
C15 F18 1.37(3) .
C15 F17 1.393(18) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345576
