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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/4/51/50/4515095.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_4515095
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                 103.776(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4398(15)
_cell_length_b                   11.7195(13)
_cell_length_c                   18.904(2)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.34
_cell_volume                     2891.9(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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.1069
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            103927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         1.560
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.4057
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0488
_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)+(0.0231P)²+3.1628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4606
_reflns_number_total             7218
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1916623.cif
_cod_data_source_block           aaa
_cod_original_cell_volume        2891.9(6)
_cod_database_code               4515095
_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   0.326
_shelx_estimated_absorpt_t_max   0.956
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 0.500000 0.500000 0.500000 0.0661(2) Uani 1 2 d S . P . .
O1 O 0.5264(2) 0.52434(19) 0.40556(13) 0.0586(7) Uani 1 1 d . . . . .
C1 C 0.5457(3) 0.4957(3) 0.2881(2) 0.0540(9) Uani 1 1 d . . . . .
F1 F 0.6379(12) 0.5324(18) 0.2983(10) 0.091(6) Uani 0.5 1 d . . P A 1
F2 F 0.537(2) 0.422(3) 0.2356(13) 0.092(6) Uani 0.5 1 d . . P A 1
F3 F 0.4859(19) 0.583(3) 0.2621(11) 0.086(6) Uani 0.5 1 d . . P A 1
F1A F 0.6301(14) 0.5586(18) 0.3057(12) 0.093(5) Uani 0.5 1 d . . P A 2
F2A F 0.560(2) 0.412(3) 0.2448(13) 0.101(7) Uani 0.5 1 d . . P A 2
F3A F 0.472(2) 0.559(3) 0.2522(12) 0.082(6) Uani 0.5 1 d . . P A 2
C2 C 0.5212(2) 0.4497(3) 0.35765(18) 0.0464(8) Uani 1 1 d . . . . .
C3 C 0.4960(3) 0.3368(3) 0.3616(2) 0.0582(10) Uani 1 1 d . . . . .
H3A H 0.492573 0.290358 0.321149 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4756(3) 0.2901(3) 0.4234(2) 0.0528(9) Uani 1 1 d . . . . .
C5 C 0.4549(4) 0.1618(3) 0.4237(3) 0.0664(11) Uani 1 1 d . . . . .
F4 F 0.5396(14) 0.1072(16) 0.4401(12) 0.134(8) Uani 0.5 1 d . . P B 1
F5 F 0.3969(9) 0.1353(12) 0.4649(8) 0.087(4) Uani 0.5 1 d . . P B 1
F6 F 0.4010(14) 0.1246(13) 0.3593(5) 0.114(6) Uani 0.5 1 d . . P B 1
F4A F 0.5272(15) 0.1008(16) 0.4120(11) 0.108(7) Uani 0.5 1 d . . P B 2
F5A F 0.4463(14) 0.1250(12) 0.4890(9) 0.152(8) Uani 0.5 1 d . . P B 2
F6A F 0.3784(11) 0.1320(14) 0.3766(11) 0.173(9) Uani 0.5 1 d . . P B 2
O2 O 0.4736(2) 0.3391(2) 0.48149(13) 0.0659(7) Uani 1 1 d . . . . .
O1S O 0.30782(19) 0.5345(2) 0.45398(14) 0.0592(7) Uani 1 1 d . . . . .
N1S N 0.2476(2) 0.6203(2) 0.43997(14) 0.0425(6) Uani 1 1 d . . . . .
C1S C 0.2276(3) 0.6829(3) 0.36857(18) 0.0477(8) Uani 1 1 d . . . . .
C2S C 0.1584(4) 0.6030(4) 0.3131(2) 0.0763(13) Uani 1 1 d . . . . .
H2S1 H 0.142610 0.638279 0.265939 0.115 Uiso 1 1 calc R U . . .
H2S2 H 0.193296 0.532114 0.310854 0.115 Uiso 1 1 calc R U . . .
H2S3 H 0.096035 0.588762 0.328055 0.115 Uiso 1 1 calc R U . . .
C3S C 0.3264(3) 0.7068(4) 0.3466(2) 0.0743(13) Uani 1 1 d . . . . .
H3S1 H 0.311818 0.746764 0.300959 0.111 Uiso 1 1 calc R U . . .
H3S2 H 0.370162 0.752721 0.383225 0.111 Uiso 1 1 calc R U . . .
H3S3 H 0.360049 0.636018 0.341592 0.111 Uiso 1 1 calc R U . . .
C4S C 0.1702(3) 0.7898(3) 0.38690(18) 0.0447(8) Uani 1 1 d . . . . .
C5S C 0.0814(3) 0.8308(4) 0.3274(2) 0.0693(12) Uani 1 1 d . . . . .
H5S1 H 0.106591 0.859158 0.287350 0.104 Uiso 1 1 calc R U . . .
H5S2 H 0.035182 0.768523 0.311158 0.104 Uiso 1 1 calc R U . . .
H5S3 H 0.046004 0.890655 0.345980 0.104 Uiso 1 1 calc R U . . .
C6S C 0.2414(3) 0.8880(3) 0.4173(3) 0.0706(12) Uani 1 1 d . . . . .
H6S1 H 0.269102 0.919885 0.379233 0.106 Uiso 1 1 calc R U . . .
H6S2 H 0.203843 0.945729 0.435932 0.106 Uiso 1 1 calc R U . . .
H6S3 H 0.296288 0.860607 0.455765 0.106 Uiso 1 1 calc R U . . .
N2S N 0.13077(19) 0.7455(2) 0.44940(14) 0.0388(6) Uani 1 1 d . . . . .
O2S O 0.06016(17) 0.79575(18) 0.47237(12) 0.0489(6) Uani 1 1 d . . . . .
C7S C 0.1832(2) 0.6545(3) 0.48021(16) 0.0378(7) Uani 1 1 d . . . . .
C8S C 0.1665(2) 0.5946(3) 0.54401(17) 0.0392(7) Uani 1 1 d . . . . .
C9S C 0.1835(2) 0.6450(3) 0.61261(17) 0.0404(7) Uani 1 1 d . . . . .
BrS Br 0.23871(3) 0.79326(3) 0.62682(2) 0.06335(14) Uani 1 1 d . . . . .
N3S N 0.1654(2) 0.5949(3) 0.67055(15) 0.0537(7) Uani 1 1 d . . . . .
C10S C 0.1288(3) 0.4895(3) 0.6623(2) 0.0592(10) Uani 1 1 d . . . . .
H10S H 0.115027 0.453288 0.702743 0.071 Uiso 1 1 calc R U . . .
C11S C 0.1101(3) 0.4307(3) 0.5980(2) 0.0580(10) Uani 1 1 d . . . . .
H11S H 0.084441 0.356719 0.594813 0.070 Uiso 1 1 calc R U . . .
C12S C 0.1302(3) 0.4842(3) 0.5381(2) 0.0506(8) Uani 1 1 d . . . . .
H12S H 0.119246 0.445938 0.493798 0.061 Uiso 1 1 calc R U . . .
Cu2 Cu 0.000000 1.000000 0.500000 0.05026(16) Uani 1 2 d S . P . .
O3 O 0.11725(18) 1.0434(2) 0.57538(13) 0.0548(6) Uani 1 1 d . . . . .
C6 C 0.2588(5) 1.1420(5) 0.6402(4) 0.0865(16) Uani 1 1 d . . . . .
F7 F 0.2878(9) 1.0526(8) 0.6823(5) 0.095(3) Uani 0.5 1 d . . P C 1
F8 F 0.2108(17) 1.2005(14) 0.6851(9) 0.129(6) Uani 0.5 1 d . . P C 1
F9 F 0.3396(13) 1.1968(15) 0.6359(12) 0.130(7) Uani 0.5 1 d . . P C 1
F7A F 0.3262(10) 1.0528(12) 0.6453(8) 0.171(6) Uani 0.5 1 d . . P C 2
F8A F 0.2282(17) 1.153(2) 0.6936(11) 0.203(11) Uani 0.5 1 d . . P C 2
F9A F 0.3124(15) 1.2297(14) 0.6360(13) 0.140(8) Uani 0.5 1 d . . P C 2
C7 C 0.1807(3) 1.1189(3) 0.5691(2) 0.0542(9) Uani 1 1 d . . . . .
C8 C 0.1848(3) 1.1811(3) 0.5084(2) 0.0557(9) Uani 1 1 d . . . . .
H8A H 0.234554 1.237280 0.511776 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1165(3) 1.1620(3) 0.4423(2) 0.0493(8) Uani 1 1 d . . . . .
C10 C 0.1253(4) 1.2322(4) 0.3764(2) 0.0641(10) Uani 1 1 d . . . . .
F10 F 0.2145(11) 1.2826(14) 0.3859(10) 0.119(6) Uani 0.5 1 d . . P D 1
F11 F 0.0565(19) 1.3141(12) 0.3662(13) 0.101(5) Uani 0.5 1 d . . P D 1
F12 F 0.110(3) 1.176(3) 0.3148(16) 0.127(11) Uani 0.5 1 d . . P D 1
F10A F 0.1996(12) 1.3071(12) 0.3879(8) 0.102(5) Uani 0.5 1 d . . P D 2
F11A F 0.0437(19) 1.2866(17) 0.3482(14) 0.148(9) Uani 0.5 1 d . . P D 2
F12A F 0.144(3) 1.164(3) 0.3287(15) 0.108(7) Uani 0.5 1 d . . P D 2
O4 O 0.04467(18) 1.0911(2) 0.42845(13) 0.0514(6) 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
O1 Cu1 O1 180.0 3_666 .
O1 Cu1 O2 87.53(10) 3_666 .
O1 Cu1 O2 92.47(10) . .
O1 Cu1 O2 92.47(10) 3_666 3_666
O1 Cu1 O2 87.53(10) . 3_666
O2 Cu1 O2 180.0 . 3_666
C2 O1 Cu1 125.3(2) . .
F1 C1 F2 104.3(17) . .
F3A C1 F2A 107.6(19) . .
F1 C1 F3 106.0(15) . .
F2 C1 F3 106.9(18) . .
F3A C1 F1A 108.6(16) . .
F2A C1 F1A 108.8(17) . .
F1 C1 C2 112.8(9) . .
F3A C1 C2 111.0(12) . .
F2 C1 C2 115.1(14) . .
F2A C1 C2 111.5(13) . .
F3 C1 C2 111.0(10) . .
F1A C1 C2 109.1(10) . .
O1 C2 C3 127.5(3) . .
O1 C2 C1 112.9(3) . .
C3 C2 C1 119.6(3) . .
C2 C3 C4 122.1(3) . .
C2 C3 H3A 119.0 . .
C4 C3 H3A 119.0 . .
O2 C4 C3 128.0(3) . .
O2 C4 C5 114.1(3) . .
C3 C4 C5 117.9(3) . .
F6A C5 F4A 104.8(12) . .
F5 C5 F4 111.8(12) . .
F5 C5 F6 101.7(9) . .
F4 C5 F6 108.4(11) . .
F6A C5 F5A 109.5(11) . .
F4A C5 F5A 102.6(12) . .
F6A C5 C4 113.2(9) . .
F5 C5 C4 112.5(7) . .
F4A C5 C4 114.0(10) . .
F4 C5 C4 109.9(10) . .
F6 C5 C4 112.2(8) . .
F5A C5 C4 112.1(7) . .
C4 O2 Cu1 124.6(2) . .
O1S N1S C7S 125.4(3) . .
O1S N1S C1S 122.6(2) . .
C7S N1S C1S 111.2(2) . .
N1S C1S C3S 110.9(3) . .
N1S C1S C2S 105.2(3) . .
C3S C1S C2S 110.7(3) . .
N1S C1S C4S 100.7(2) . .
C3S C1S C4S 115.4(3) . .
C2S C1S C4S 112.9(3) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C1S C3S H3S1 109.5 . .
C1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N2S C4S C5S 109.4(3) . .
N2S C4S C6S 105.9(3) . .
C5S C4S C6S 110.8(3) . .
N2S C4S C1S 100.6(2) . .
C5S C4S C1S 115.9(3) . .
C6S C4S C1S 113.2(3) . .
C4S C5S H5S1 109.5 . .
C4S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
C4S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
C4S C6S H6S1 109.5 . .
C4S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C4S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
O2S N2S C7S 125.3(2) . .
O2S N2S C4S 122.6(2) . .
C7S N2S C4S 111.9(2) . .
N2S C7S N1S 109.7(3) . .
N2S C7S C8S 125.3(3) . .
N1S C7S C8S 124.8(3) . .
C12S C8S C9S 116.7(3) . .
C12S C8S C7S 120.4(3) . .
C9S C8S C7S 122.8(3) . .
N3S C9S C8S 124.3(3) . .
N3S C9S BrS 116.0(2) . .
C8S C9S BrS 119.7(2) . .
C9S N3S C10S 117.1(3) . .
N3S C10S C11S 123.9(3) . .
N3S C10S H10S 118.0 . .
C11S C10S H10S 118.0 . .
C10S C11S C12S 118.2(3) . .
C10S C11S H11S 120.9 . .
C12S C11S H11S 120.9 . .
C11S C12S C8S 119.7(3) . .
C11S C12S H12S 120.1 . .
C8S C12S H12S 120.1 . .
O3 Cu2 O3 180.0 . 3_576
O3 Cu2 O4 92.08(10) . .
O3 Cu2 O4 87.92(10) 3_576 .
O3 Cu2 O4 87.92(10) . 3_576
O3 Cu2 O4 92.08(10) 3_576 3_576
O4 Cu2 O4 180.0 . 3_576
C7 O3 Cu2 124.9(2) . .
F8A C6 F9A 106.3(17) . .
F9 C6 F7 107.8(11) . .
F9 C6 F8 108.7(14) . .
F7 C6 F8 98.0(10) . .
F8A C6 F7A 112.6(14) . .
F9A C6 F7A 104.3(12) . .
F8A C6 C7 117.8(11) . .
F9A C6 C7 111.8(11) . .
F9 C6 C7 116.7(11) . .
F7 C6 C7 115.8(6) . .
F8 C6 C7 108.0(8) . .
F7A C6 C7 103.4(7) . .
O3 C7 C8 128.1(4) . .
O3 C7 C6 112.6(4) . .
C8 C7 C6 119.3(4) . .
C7 C8 C9 121.4(3) . .
C7 C8 H8A 119.3 . .
C9 C8 H8A 119.3 . .
O4 C9 C8 127.6(4) . .
O4 C9 C10 113.2(3) . .
C8 C9 C10 119.2(4) . .
F11A C10 F12A 108(2) . .
F11A C10 F10A 106.4(14) . .
F12A C10 F10A 105.6(17) . .
F10 C10 F12 107.2(18) . .
F10 C10 F11 106.3(13) . .
F12 C10 F11 106(2) . .
F11A C10 C9 112.7(11) . .
F12A C10 C9 107.8(15) . .
F10A C10 C9 115.6(8) . .
F10 C10 C9 112.3(9) . .
F12 C10 C9 115.3(16) . .
F11 C10 C9 109.0(11) . .
C9 O4 Cu2 125.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.922(2) 3_666
Cu1 O1 1.922(2) .
Cu1 O2 1.935(2) .
Cu1 O2 1.935(2) 3_666
O1 C2 1.250(4) .
C1 F1 1.282(17) .
C1 F3A 1.29(3) .
C1 F2 1.30(3) .
C1 F2A 1.32(3) .
C1 F3 1.32(3) .
C1 F1A 1.327(18) .
C1 C2 1.527(5) .
C2 C3 1.372(5) .
C3 C4 1.376(5) .
C3 H3A 0.9300 .
C4 O2 1.246(4) .
C4 C5 1.530(5) .
C5 F6A 1.239(14) .
C5 F5 1.265(12) .
C5 F4A 1.267(15) .
C5 F4 1.278(17) .
C5 F6 1.332(13) .
C5 F5A 1.337(16) .
O1S N1S 1.278(3) .
N1S C7S 1.343(4) .
N1S C1S 1.504(4) .
C1S C3S 1.508(5) .
C1S C2S 1.543(5) .
C1S C4S 1.553(4) .
C2S H2S1 0.9600 .
C2S H2S2 0.9600 .
C2S H2S3 0.9600 .
C3S H3S1 0.9600 .
C3S H3S2 0.9600 .
C3S H3S3 0.9600 .
C4S N2S 1.498(4) .
C4S C5S 1.510(5) .
C4S C6S 1.520(5) .
C5S H5S1 0.9600 .
C5S H5S2 0.9600 .
C5S H5S3 0.9600 .
C6S H6S1 0.9600 .
C6S H6S2 0.9600 .
C6S H6S3 0.9600 .
N2S O2S 1.278(3) .
N2S C7S 1.333(4) .
C7S C8S 1.458(4) .
C8S C12S 1.378(4) .
C8S C9S 1.394(4) .
C9S N3S 1.316(4) .
C9S BrS 1.883(3) .
N3S C10S 1.325(5) .
C10S C11S 1.368(5) .
C10S H10S 0.9300 .
C11S C12S 1.376(5) .
C11S H11S 0.9300 .
C12S H12S 0.9300 .
Cu2 O3 1.924(2) .
Cu2 O3 1.924(2) 3_576
Cu2 O4 1.928(2) .
Cu2 O4 1.928(2) 3_576
O3 C7 1.254(4) .
C6 F8A 1.18(2) .
C6 F9A 1.268(19) .
C6 F9 1.281(17) .
C6 F7 1.316(11) .
C6 F8 1.37(2) .
C6 F7A 1.371(13) .
C6 C7 1.520(6) .
C7 C8 1.372(5) .
C8 C9 1.381(5) .
C8 H8A 0.9300 .
C9 O4 1.252(4) .
C9 C10 1.522(5) .
C10 F11A 1.27(2) .
C10 F12A 1.28(3) .
C10 F10A 1.307(13) .
C10 F10 1.310(13) .
C10 F12 1.31(3) .
C10 F11 1.315(17) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345574
