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#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/50/4515099.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_4515099
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            'C22 H17 Br Cu F12 N3 O6'
_chemical_formula_weight         790.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 108.159(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.772(2)
_cell_length_b                   12.6309(17)
_cell_length_c                   15.211(2)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.82
_cell_volume                     2879.3(7)
_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 0.990
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68066
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.460
_diffrn_reflns_theta_min         2.762
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5639
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0428
_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)+(0.0359P)²+2.7668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5215
_reflns_number_total             7195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1916620.cif
_cod_data_source_block           ooo
_cod_database_code               4515099
_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   0.464
_shelx_estimated_absorpt_t_max   0.876
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.68012(2) 0.53789(2) 0.60857(2) 0.02469(9) Uani 1 1 d . . . . .
O1 O 0.70197(13) 0.68987(15) 0.64547(14) 0.0364(4) Uani 1 1 d . . . . .
C1 C 0.7804(3) 0.8503(3) 0.6811(3) 0.0607(10) Uani 1 1 d . . . . .
F1 F 0.8598(11) 0.8868(10) 0.7240(11) 0.107(5) Uani 0.5 1 d . . P A 1
F2 F 0.7560(13) 0.8785(12) 0.6007(12) 0.158(9) Uani 0.5 1 d . . P A 1
F3 F 0.7351(7) 0.8997(10) 0.7293(10) 0.100(5) Uani 0.5 1 d . . P A 1
F1A F 0.8559(12) 0.8806(12) 0.6712(14) 0.165(9) Uani 0.5 1 d . . P A 2
F2A F 0.7209(7) 0.8858(11) 0.6029(12) 0.074(3) Uani 0.5 1 d . . P A 2
F3A F 0.7609(12) 0.8990(11) 0.7443(8) 0.149(7) Uani 0.5 1 d . . P A 2
C2 C 0.7757(2) 0.7292(2) 0.6918(2) 0.0392(7) Uani 1 1 d . . . . .
C3 C 0.8497(2) 0.6801(3) 0.7496(2) 0.0504(8) Uani 1 1 d . . . . .
H3A H 0.901036 0.719816 0.775594 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8506(2) 0.5720(3) 0.7709(2) 0.0419(7) Uani 1 1 d . . . . .
C5 C 0.9390(3) 0.5291(4) 0.8363(4) 0.0743(13) Uani 1 1 d . . . . .
F4 F 1.0114(7) 0.5726(8) 0.8316(9) 0.086(3) Uani 0.5 1 d . . P B 1
F5 F 0.9412(9) 0.5458(13) 0.9228(7) 0.138(7) Uani 0.5 1 d . . P B 1
F6 F 0.9489(11) 0.4290(13) 0.8230(15) 0.174(9) Uani 0.5 1 d . . P B 1
F4A F 1.0008(10) 0.5526(16) 0.8001(15) 0.223(11) Uani 0.5 1 d . . P B 2
F5A F 0.9601(15) 0.5755(12) 0.9157(11) 0.221(13) Uani 0.5 1 d . . P B 2
F6A F 0.9401(9) 0.4323(11) 0.8531(9) 0.081(4) Uani 0.5 1 d . . P B 2
O2 O 0.78930(13) 0.50715(16) 0.74506(14) 0.0405(5) Uani 1 1 d . . . . .
O3 O 0.77484(13) 0.53101(16) 0.54993(15) 0.0411(5) Uani 1 1 d . . . . .
C6 C 0.8925(3) 0.6040(4) 0.5076(4) 0.0820(15) Uani 1 1 d . . . . .
F7 F 0.9112(8) 0.595(3) 0.4386(8) 0.228(11) Uani 0.5 1 d . . P C 1
F8 F 0.9405(12) 0.5415(16) 0.5667(16) 0.130(8) Uani 0.5 1 d . . P C 1
F9 F 0.9311(7) 0.7015(11) 0.5446(19) 0.200(7) Uani 0.5 1 d . . P C 1
F7A F 0.8954(8) 0.5200(6) 0.4461(12) 0.125(5) Uani 0.5 1 d . . P C 2
F8A F 0.9449(11) 0.586(2) 0.5845(12) 0.137(9) Uani 0.5 1 d . . P C 2
F9A F 0.9134(6) 0.6807(8) 0.4642(10) 0.099(4) Uani 0.5 1 d . . P C 2
C7 C 0.7944(2) 0.6050(2) 0.5036(2) 0.0428(7) Uani 1 1 d . . . . .
C8 C 0.7405(2) 0.6820(3) 0.4517(2) 0.0460(8) Uani 1 1 d . . . . .
H8A H 0.765460 0.733108 0.423292 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6490(2) 0.6860(2) 0.43995(19) 0.0352(6) Uani 1 1 d . . . . .
C10 C 0.5974(3) 0.7822(3) 0.3881(3) 0.0578(10) Uani 1 1 d . . . . .
F10 F 0.5724(14) 0.8432(11) 0.4437(7) 0.131(7) Uani 0.5 1 d . . P D 1
F11 F 0.6394(9) 0.8392(17) 0.348(2) 0.188(9) Uani 0.5 1 d . . P D 1
F12 F 0.5223(7) 0.7565(6) 0.3322(9) 0.089(3) Uani 0.5 1 d . . P D 1
F10A F 0.6438(8) 0.8660(6) 0.3961(10) 0.101(6) Uani 0.5 1 d . . P D 2
F11A F 0.5726(17) 0.7640(7) 0.2989(5) 0.139(5) Uani 0.5 1 d . . P D 2
F12A F 0.5297(12) 0.8045(14) 0.412(2) 0.183(10) Uani 0.5 1 d . . P D 2
O4 O 0.60395(13) 0.62124(16) 0.46636(13) 0.0375(5) Uani 1 1 d . . . . .
O1S O 0.64560(12) 0.38965(13) 0.57601(12) 0.0274(4) Uani 1 1 d . . . . .
N1S N 0.67923(14) 0.33208(16) 0.52427(14) 0.0260(5) Uani 1 1 d . . . . .
C1S C 0.74438(19) 0.2444(2) 0.56404(19) 0.0346(6) Uani 1 1 d . . . . .
C2S C 0.8197(2) 0.2854(3) 0.6456(2) 0.0549(9) Uani 1 1 d . . . . .
H2SA H 0.860990 0.229100 0.670608 0.082 Uiso 1 1 calc R U . . .
H2SB H 0.849929 0.341874 0.625397 0.082 Uiso 1 1 calc R U . . .
H2SC H 0.795712 0.311280 0.692275 0.082 Uiso 1 1 calc R U . . .
C3S C 0.6903(3) 0.1602(3) 0.5957(2) 0.0524(9) Uani 1 1 d . . . . .
H3SA H 0.728245 0.101382 0.622059 0.079 Uiso 1 1 calc R U . . .
H3SB H 0.666745 0.190063 0.641270 0.079 Uiso 1 1 calc R U . . .
H3SC H 0.642064 0.136459 0.543576 0.079 Uiso 1 1 calc R U . . .
C4S C 0.77174(19) 0.2128(2) 0.4770(2) 0.0366(6) Uani 1 1 d . . . . .
C5S C 0.8569(2) 0.2640(3) 0.4719(3) 0.0601(10) Uani 1 1 d . . . . .
H5SA H 0.906864 0.235604 0.519730 0.090 Uiso 1 1 calc R U . . .
H5SB H 0.863979 0.249890 0.412620 0.090 Uiso 1 1 calc R U . . .
H5SC H 0.853776 0.339114 0.480256 0.090 Uiso 1 1 calc R U . . .
C6S C 0.7725(3) 0.0942(3) 0.4596(2) 0.0547(9) Uani 1 1 d . . . . .
H6SA H 0.819608 0.061718 0.508054 0.082 Uiso 1 1 calc R U . . .
H6SB H 0.716297 0.064228 0.458646 0.082 Uiso 1 1 calc R U . . .
H6SC H 0.782138 0.081834 0.401183 0.082 Uiso 1 1 calc R U . . .
N2S N 0.69730(15) 0.26173(18) 0.40009(15) 0.0317(5) Uani 1 1 d . . . . .
O2S O 0.68481(15) 0.24070(18) 0.31560(14) 0.0471(5) Uani 1 1 d . . . . .
C7S C 0.64990(17) 0.3326(2) 0.43159(18) 0.0269(5) Uani 1 1 d . . . . .
C8S C 0.57637(17) 0.39650(19) 0.37417(17) 0.0246(5) Uani 1 1 d . . . . .
C9S C 0.49861(16) 0.40246(19) 0.39792(17) 0.0253(5) Uani 1 1 d . . . . .
H9SA H 0.494677 0.364595 0.448942 0.030 Uiso 1 1 calc R U . . .
N3S N 0.42887(13) 0.46109(16) 0.34966(14) 0.0241(4) Uani 1 1 d . . . . .
C10S C 0.43446(17) 0.5169(2) 0.27715(17) 0.0280(6) Uani 1 1 d . . . . .
H10A H 0.387209 0.560266 0.245308 0.034 Uiso 1 1 calc R U . . .
C11S C 0.50945(18) 0.5112(2) 0.24873(17) 0.0300(6) Uani 1 1 d . . . . .
BrS Br 0.51169(2) 0.58604(3) 0.14203(2) 0.05433(12) Uani 1 1 d . . . . .
C12S C 0.58174(18) 0.4509(2) 0.29670(18) 0.0302(6) Uani 1 1 d . . . . .
H12A H 0.632386 0.446632 0.277900 0.036 Uiso 1 1 calc R U . . .
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 O1S 91.92(8) . .
O3 Cu1 O1 94.64(8) . .
O1S Cu1 O1 173.30(8) . .
O3 Cu1 N3S 171.64(9) . 3_666
O1S Cu1 N3S 83.63(8) . 3_666
O1 Cu1 N3S 89.69(8) . 3_666
O3 Cu1 O2 86.59(8) . .
O1S Cu1 O2 97.95(7) . .
O1 Cu1 O2 83.84(8) . .
N3S Cu1 O2 101.01(8) 3_666 .
O3 Cu1 O4 81.15(8) . .
O1S Cu1 O4 99.85(7) . .
O1 Cu1 O4 79.84(7) . .
N3S Cu1 O4 92.61(8) 3_666 .
O2 Cu1 O4 158.66(7) . .
C2 O1 Cu1 125.78(19) . .
F3A C1 F1A 113.3(11) . .
F2 C1 F1 110.8(12) . .
F2 C1 F3 111.2(11) . .
F1 C1 F3 98.9(9) . .
F3A C1 F2A 104.1(10) . .
F1A C1 F2A 102.2(11) . .
F2 C1 C2 112.7(9) . .
F3A C1 C2 111.9(8) . .
F1A C1 C2 112.3(8) . .
F1 C1 C2 111.6(8) . .
F3 C1 C2 110.8(6) . .
F2A C1 C2 112.4(7) . .
O1 C2 C3 129.2(3) . .
O1 C2 C1 113.5(3) . .
C3 C2 C1 117.2(3) . .
C2 C3 C4 122.3(3) . .
C2 C3 H3A 118.8 . .
C4 C3 H3A 118.8 . .
O2 C4 C3 128.4(3) . .
O2 C4 C5 115.8(3) . .
C3 C4 C5 115.8(3) . .
F6A C5 F5A 105.6(11) . .
F4 C5 F6 104.7(11) . .
F6A C5 F4A 110.2(12) . .
F5A C5 F4A 106.6(13) . .
F4 C5 F5 103.8(9) . .
F6 C5 F5 110.1(11) . .
F6A C5 C4 115.5(7) . .
F4 C5 C4 117.1(6) . .
F5A C5 C4 111.4(9) . .
F6 C5 C4 111.8(8) . .
F4A C5 C4 107.2(8) . .
F5 C5 C4 109.0(7) . .
C4 O2 Cu1 118.15(19) . .
C7 O3 Cu1 124.83(18) . .
F7 C6 F8 108.2(14) . .
F8A C6 F9A 115.3(13) . .
F7 C6 F9 104.1(13) . .
F8 C6 F9 100.1(12) . .
F8A C6 F7A 110.1(12) . .
F9A C6 F7A 99.2(8) . .
F7 C6 C7 119.7(8) . .
F8 C6 C7 114.2(10) . .
F8A C6 C7 114.4(10) . .
F9A C6 C7 113.3(5) . .
F9 C6 C7 108.3(5) . .
F7A C6 C7 102.7(6) . .
O3 C7 C8 129.1(3) . .
O3 C7 C6 113.0(3) . .
C8 C7 C6 117.9(3) . .
C7 C8 C9 122.0(3) . .
C7 C8 H8A 119.0 . .
C9 C8 H8A 119.0 . .
O4 C9 C8 127.8(3) . .
O4 C9 C10 115.2(3) . .
C8 C9 C10 117.1(3) . .
F12A C10 F10A 107.5(10) . .
F11 C10 F12 110.2(10) . .
F11 C10 F10 106.9(11) . .
F12 C10 F10 100.4(7) . .
F12A C10 F11A 109.2(10) . .
F10A C10 F11A 102.9(8) . .
F12A C10 C9 113.1(6) . .
F11 C10 C9 115.2(6) . .
F10A C10 C9 114.3(5) . .
F12 C10 C9 112.2(5) . .
F10 C10 C9 110.9(6) . .
F11A C10 C9 109.4(6) . .
C9 O4 Cu1 114.41(18) . .
N1S O1S Cu1 123.44(15) . .
O1S N1S C7S 124.2(2) . .
O1S N1S C1S 121.7(2) . .
C7S N1S C1S 113.3(2) . .
N1S C1S C2S 109.9(2) . .
N1S C1S C3S 105.1(2) . .
C2S C1S C3S 110.6(3) . .
N1S C1S C4S 100.5(2) . .
C2S C1S C4S 115.3(3) . .
C3S C1S C4S 114.5(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 C5S 105.9(3) . .
N2S C4S C6S 108.4(2) . .
C5S C4S C6S 110.9(3) . .
N2S C4S C1S 101.4(2) . .
C5S C4S C1S 114.6(3) . .
C6S C4S C1S 114.7(3) . .
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 124.9(2) . .
O2S N2S C4S 122.6(2) . .
C7S N2S C4S 112.4(2) . .
N1S C7S N2S 108.8(2) . .
N1S C7S C8S 125.6(2) . .
N2S C7S C8S 125.5(2) . .
C9S C8S C12S 119.2(2) . .
C9S C8S C7S 118.5(2) . .
C12S C8S C7S 122.3(2) . .
N3S C9S C8S 122.0(2) . .
N3S C9S H9SA 119.0 . .
C8S C9S H9SA 119.0 . .
C10S N3S C9S 119.4(2) . .
C10S N3S Cu1 122.75(17) . 3_666
C9S N3S Cu1 117.87(17) . 3_666
N3S C10S C11S 120.9(2) . .
N3S C10S H10A 119.5 . .
C11S C10S H10A 119.5 . .
C12S C11S C10S 120.8(2) . .
C12S C11S BrS 119.9(2) . .
C10S C11S BrS 119.33(19) . .
C11S C12S C8S 117.6(2) . .
C11S C12S H12A 121.2 . .
C8S C12S H12A 121.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9662(19) .
Cu1 O1S 1.9696(18) .
Cu1 O1 1.9996(19) .
Cu1 N3S 2.010(2) 3_666
Cu1 O2 2.2799(19) .
Cu1 O4 2.3688(19) .
O1 C2 1.259(3) .
C1 F2 1.215(17) .
C1 F3A 1.259(12) .
C1 F1A 1.303(16) .
C1 F1 1.303(15) .
C1 F3 1.330(11) .
C1 F2A 1.342(15) .
C1 C2 1.542(5) .
C2 C3 1.372(4) .
C3 C4 1.402(4) .
C3 H3A 0.9300 .
C4 O2 1.234(3) .
C4 C5 1.536(5) .
C5 F6A 1.249(14) .
C5 F4 1.290(12) .
C5 F5A 1.290(16) .
C5 F6 1.298(19) .
C5 F4A 1.295(17) .
C5 F5 1.322(12) .
O3 C7 1.265(4) .
C6 F7 1.180(11) .
C6 F8 1.257(17) .
C6 F8A 1.224(16) .
C6 F9A 1.272(9) .
C6 F9 1.410(12) .
C6 F7A 1.424(13) .
C6 C7 1.531(5) .
C7 C8 1.369(4) .
C8 C9 1.398(4) .
C8 H8A 0.9300 .
C9 O4 1.231(3) .
C9 C10 1.537(4) .
C10 F12A 1.259(11) .
C10 F11 1.258(10) .
C10 F10A 1.271(9) .
C10 F12 1.266(8) .
C10 F10 1.294(10) .
C10 F11A 1.309(8) .
O1S N1S 1.300(3) .
N1S C7S 1.340(3) .
N1S C1S 1.504(3) .
C1S C2S 1.516(4) .
C1S C3S 1.532(4) .
C1S C4S 1.567(4) .
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 1.508(3) .
C4S C5S 1.514(5) .
C4S C6S 1.521(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(3) .
N2S C7S 1.347(3) .
C7S C8S 1.458(3) .
C8S C9S 1.384(3) .
C8S C12S 1.389(4) .
C9S N3S 1.339(3) .
C9S H9SA 0.9300 .
N3S C10S 1.335(3) .
C10S C11S 1.382(4) .
C10S H10A 0.9300 .
C11S C12S 1.376(4) .
C11S BrS 1.888(3) .
C12S H12A 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345578
