#------------------------------------------------------------------------------
#$Date: 2019-10-28 18:07:56 +0200 (Mon, 28 Oct 2019) $
#$Revision: 220220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/50/4515096.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_4515096
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      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                81.07(3)
_cell_angle_beta                 74.40(3)
_cell_angle_gamma                72.74(3)
_cell_formula_units_Z            2
_cell_length_a                   10.718(5)
_cell_length_b                   10.821(5)
_cell_length_c                   13.907(7)
_cell_measurement_reflns_used    4709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      3.05
_cell_volume                     1478.6(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.983
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36535
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.437
_diffrn_reflns_theta_min         2.828
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  0.6666
_exptl_absorpt_correction_T_min  0.3072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.4889
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0470
_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)+(0.0408P)²+1.9242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5766
_reflns_number_total             7333
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1916624.cif
_cod_data_source_block           ppp
_cod_original_cell_volume        1478.5(13)
_cod_database_code               4515096
_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   0.307
_shelx_estimated_absorpt_t_max   0.667
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 0.500000 0.500000 1.000000 0.04572(13) Uani 1 2 d S . P . .
O1 O 0.4280(2) 0.36275(19) 1.08332(15) 0.0513(5) Uani 1 1 d . . . . .
C1 C 0.4047(5) 0.1544(4) 1.1420(3) 0.0691(10) Uani 1 1 d . . . . .
F1 F 0.2780(9) 0.2151(9) 1.1745(11) 0.097(3) Uani 0.5 1 d . . P A 1
F2 F 0.4460(17) 0.1083(18) 1.2219(10) 0.142(7) Uani 0.5 1 d . . P A 1
F3 F 0.4043(18) 0.0674(15) 1.0937(11) 0.131(5) Uani 0.5 1 d . . P A 1
F1A F 0.376(3) 0.166(2) 1.2317(8) 0.180(10) Uani 0.5 1 d . . P A 2
F2A F 0.4637(18) 0.0340(8) 1.1331(14) 0.154(7) Uani 0.5 1 d . . P A 2
F3A F 0.294(2) 0.174(2) 1.116(2) 0.204(9) Uani 0.5 1 d . . P A 2
C2 C 0.4881(3) 0.2450(3) 1.0792(2) 0.0485(7) Uani 1 1 d . . . . .
C3 C 0.6181(4) 0.1896(3) 1.0272(3) 0.0590(8) Uani 1 1 d . . . . .
H3A H 0.648845 0.099667 1.027376 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7030(3) 0.2639(3) 0.9752(2) 0.0524(7) Uani 1 1 d . . . . .
C5 C 0.8476(4) 0.1965(4) 0.9221(4) 0.0827(12) Uani 1 1 d . . . . .
F4 F 0.8791(19) 0.0735(16) 0.9477(17) 0.129(7) Uani 0.5 1 d . . P B 1
F5 F 0.8595(17) 0.2195(19) 0.8210(10) 0.125(5) Uani 0.5 1 d . . P B 1
F6 F 0.9399(13) 0.2367(16) 0.9382(11) 0.115(5) Uani 0.5 1 d . . P B 1
F4A F 0.8696(19) 0.0725(16) 0.9146(17) 0.131(7) Uani 0.5 1 d . . P B 2
F5A F 0.8891(15) 0.2474(15) 0.8391(9) 0.141(7) Uani 0.5 1 d . . P B 2
F6A F 0.9248(14) 0.210(2) 0.9830(12) 0.149(6) Uani 0.5 1 d . . P B 2
O2 O 0.6792(2) 0.3846(2) 0.96367(17) 0.0543(5) Uani 1 1 d . . . . .
O1S O 0.4703(2) 0.4124(2) 0.86312(16) 0.0557(5) Uani 1 1 d . . . . .
N1S N 0.3932(2) 0.4452(2) 0.80207(17) 0.0429(5) Uani 1 1 d . . . . .
C1S C 0.2716(3) 0.3937(3) 0.8209(3) 0.0541(7) Uani 1 1 d . . . . .
C2S C 0.3293(5) 0.2502(4) 0.8051(6) 0.119(2) Uani 1 1 d . . . . .
H2SA H 0.257220 0.210271 0.815822 0.179 Uiso 1 1 calc R U . . .
H2SB H 0.382895 0.240024 0.737840 0.179 Uiso 1 1 calc R U . . .
H2SC H 0.384295 0.209469 0.851550 0.179 Uiso 1 1 calc R U . . .
C3S C 0.1906(5) 0.4123(7) 0.9274(3) 0.1073(19) Uani 1 1 d . . . . .
H3SA H 0.113423 0.379439 0.938962 0.161 Uiso 1 1 calc R U . . .
H3SB H 0.245227 0.366182 0.972957 0.161 Uiso 1 1 calc R U . . .
H3SC H 0.161686 0.503073 0.937859 0.161 Uiso 1 1 calc R U . . .
C4S C 0.2026(3) 0.4720(4) 0.7386(3) 0.0587(8) Uani 1 1 d . . . . .
C5S C 0.1534(5) 0.3988(6) 0.6796(4) 0.1023(17) Uani 1 1 d . . . . .
H5SA H 0.083113 0.364683 0.723095 0.154 Uiso 1 1 calc R U . . .
H5SB H 0.119368 0.456387 0.627061 0.154 Uiso 1 1 calc R U . . .
H5SC H 0.226454 0.328683 0.650865 0.154 Uiso 1 1 calc R U . . .
C6S C 0.0865(5) 0.5902(5) 0.7746(5) 0.1109(19) Uani 1 1 d . . . . .
H6SA H 0.012878 0.561386 0.818603 0.166 Uiso 1 1 calc R U . . .
H6SB H 0.116398 0.641304 0.809822 0.166 Uiso 1 1 calc R U . . .
H6SC H 0.057592 0.641955 0.717943 0.166 Uiso 1 1 calc R U . . .
N2S N 0.3127(3) 0.5256(3) 0.6706(2) 0.0574(7) Uani 1 1 d . . . . .
O2S O 0.3013(3) 0.5830(4) 0.5852(2) 0.0958(11) Uani 1 1 d . . . . .
C7S C 0.4158(3) 0.5132(3) 0.7134(2) 0.0423(6) Uani 1 1 d . . . . .
C8S C 0.5324(3) 0.5652(3) 0.6704(2) 0.0414(6) Uani 1 1 d . . . . .
C9S C 0.6533(3) 0.5120(3) 0.6985(2) 0.0510(7) Uani 1 1 d . . . . .
H9SA H 0.662541 0.441350 0.746090 0.061 Uiso 1 1 calc R U . . .
C10S C 0.7597(3) 0.5649(3) 0.6552(3) 0.0573(8) Uani 1 1 d . . . . .
H10A H 0.842589 0.529511 0.671346 0.069 Uiso 1 1 calc R U . . .
C11S C 0.7394(3) 0.6712(3) 0.5877(2) 0.0498(7) Uani 1 1 d . . . . .
BrS Br 0.88507(4) 0.74614(4) 0.52886(3) 0.07471(14) Uani 1 1 d . . . . .
N3S N 0.6261(3) 0.7270(3) 0.5604(2) 0.0585(7) Uani 1 1 d . . . . .
C12S C 0.5246(3) 0.6713(3) 0.6004(3) 0.0553(8) Uani 1 1 d . . . . .
H12A H 0.444715 0.706213 0.579815 0.066 Uiso 1 1 calc R U . . .
Cu2 Cu 0.500000 1.000000 0.500000 0.0955(3) Uani 1 2 d S . P . .
O5 O 0.6391(2) 1.0078(3) 0.37993(17) 0.0659(7) Uani 1 1 d . . . . .
C11 C 0.8261(4) 1.0540(5) 0.2656(3) 0.0722(11) Uani 1 1 d . . . . .
F13 F 0.8689(15) 0.9270(13) 0.2415(10) 0.178(8) Uani 0.5 1 d . . P C 1
F14 F 0.9347(15) 1.0862(15) 0.2538(15) 0.085(4) Uani 0.5 1 d . . P C 1
F15 F 0.7662(17) 1.125(2) 0.2085(12) 0.172(9) Uani 0.5 1 d . . P C 1
F13A F 0.8234(12) 0.9773(10) 0.2074(7) 0.090(3) Uani 0.5 1 d . . P C 2
F14A F 0.9481(14) 1.0610(17) 0.2609(16) 0.105(5) Uani 0.5 1 d . . P C 2
F15A F 0.7607(19) 1.1738(10) 0.2186(12) 0.095(3) Uani 0.5 1 d . . P C 2
C12 C 0.7408(3) 1.0468(3) 0.3724(2) 0.0466(6) Uani 1 1 d . . . . .
C13 C 0.7786(3) 1.0870(3) 0.4466(2) 0.0472(6) Uani 1 1 d . . . . .
H13A H 0.857912 1.112250 0.431501 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7001(3) 1.0902(3) 0.5437(2) 0.0463(6) Uani 1 1 d . . . . .
C15 C 0.7484(4) 1.1328(4) 0.6236(3) 0.0657(9) Uani 1 1 d . . . . .
F16 F 0.6533(7) 1.1936(15) 0.6937(7) 0.109(3) Uani 0.5 1 d . . P D 1
F17 F 0.8115(16) 1.0295(14) 0.6726(12) 0.154(7) Uani 0.5 1 d . . P D 1
F18 F 0.8275(11) 1.2054(12) 0.5883(10) 0.102(4) Uani 0.5 1 d . . P D 1
F16A F 0.6725(16) 1.2514(10) 0.6386(10) 0.160(5) Uani 0.5 1 d . . P D 2
F17A F 0.7391(16) 1.0632(15) 0.7015(7) 0.127(6) Uani 0.5 1 d . . P D 2
F18A F 0.8763(12) 1.1344(14) 0.5924(12) 0.125(5) Uani 0.5 1 d . . P D 2
O6 O 0.5904(2) 1.0622(3) 0.57656(17) 0.0703(7) 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
O2 Cu1 O2 180.0 . 2_667
O2 Cu1 O1 92.70(10) . .
O2 Cu1 O1 87.30(10) 2_667 .
O2 Cu1 O1 87.30(10) . 2_667
O2 Cu1 O1 92.70(10) 2_667 2_667
O1 Cu1 O1 180.0 . 2_667
O2 Cu1 O1S 97.66(10) . 2_667
O2 Cu1 O1S 82.34(10) 2_667 2_667
O1 Cu1 O1S 94.54(9) . 2_667
O1 Cu1 O1S 85.46(9) 2_667 2_667
O2 Cu1 O1S 82.34(10) . .
O2 Cu1 O1S 97.66(10) 2_667 .
O1 Cu1 O1S 85.46(9) . .
O1 Cu1 O1S 94.54(9) 2_667 .
O1S Cu1 O1S 180.0 2_667 .
C2 O1 Cu1 123.2(2) . .
F1A C1 F2A 105.0(10) . .
F1A C1 F3A 106.7(12) . .
F2A C1 F3A 105.6(11) . .
F3 C1 F2 111.9(9) . .
F3 C1 F1 105.2(9) . .
F2 C1 F1 104.2(8) . .
F1A C1 C2 113.8(7) . .
F3 C1 C2 112.4(6) . .
F2A C1 C2 113.6(7) . .
F3A C1 C2 111.5(6) . .
F2 C1 C2 109.9(7) . .
F1 C1 C2 112.8(5) . .
O1 C2 C3 127.9(3) . .
O1 C2 C1 113.9(3) . .
C3 C2 C1 118.2(3) . .
C4 C3 C2 121.9(3) . .
C4 C3 H3A 119.1 . .
C2 C3 H3A 119.1 . .
O2 C4 C3 128.5(3) . .
O2 C4 C5 112.1(3) . .
C3 C4 C5 119.4(3) . .
F6 C5 F4 104.8(14) . .
F5A C5 F4A 108.4(13) . .
F6 C5 F5 104.8(10) . .
F4 C5 F5 110.8(13) . .
F5A C5 F6A 106.7(11) . .
F4A C5 F6A 107.7(13) . .
F5A C5 C4 114.9(8) . .
F6 C5 C4 116.0(7) . .
F4 C5 C4 111.9(10) . .
F4A C5 C4 114.4(9) . .
F5 C5 C4 108.4(8) . .
F6A C5 C4 104.1(8) . .
C4 O2 Cu1 123.1(2) . .
N1S O1S Cu1 137.66(19) . .
O1S N1S C7S 126.0(2) . .
O1S N1S C1S 120.6(2) . .
C7S N1S C1S 113.0(2) . .
N1S C1S C3S 109.8(3) . .
N1S C1S C2S 104.6(3) . .
C3S C1S C2S 110.5(4) . .
N1S C1S C4S 101.7(2) . .
C3S C1S C4S 115.9(3) . .
C2S C1S C4S 113.4(4) . .
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 109.6(3) . .
N2S C4S C6S 105.9(3) . .
C5S C4S C6S 107.6(4) . .
N2S C4S C1S 101.7(2) . .
C5S C4S C1S 117.3(3) . .
C6S C4S C1S 114.0(4) . .
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 125.8(3) . .
O2S N2S C4S 121.3(3) . .
C7S N2S C4S 112.8(2) . .
N1S C7S N2S 108.3(2) . .
N1S C7S C8S 125.6(2) . .
N2S C7S C8S 126.1(3) . .
C12S C8S C9S 117.5(3) . .
C12S C8S C7S 120.6(2) . .
C9S C8S C7S 121.9(3) . .
C10S C9S C8S 119.3(3) . .
C10S C9S H9SA 120.3 . .
C8S C9S H9SA 120.3 . .
C11S C10S C9S 117.9(3) . .
C11S C10S H10A 121.0 . .
C9S C10S H10A 121.0 . .
N3S C11S C10S 125.1(3) . .
N3S C11S BrS 116.8(2) . .
C10S C11S BrS 118.2(2) . .
C11S N3S C12S 116.3(3) . .
C11S N3S Cu2 132.0(2) . .
C12S N3S Cu2 106.3(2) . .
N3S C12S C8S 123.8(3) . .
N3S C12S H12A 118.1 . .
C8S C12S H12A 118.1 . .
O6 Cu2 O6 180.0 2_676 .
O6 Cu2 O5 88.09(10) 2_676 .
O6 Cu2 O5 91.91(10) . .
O6 Cu2 O5 91.91(10) 2_676 2_676
O6 Cu2 O5 88.09(10) . 2_676
O5 Cu2 O5 180.0 . 2_676
O6 Cu2 N3S 88.39(11) 2_676 .
O6 Cu2 N3S 91.61(11) . .
O5 Cu2 N3S 94.08(11) . .
O5 Cu2 N3S 85.92(11) 2_676 .
C12 O5 Cu2 125.6(2) . .
F15 C11 F14 106.6(12) . .
F13A C11 F14A 113.3(11) . .
F15 C11 F13 112.4(12) . .
F14 C11 F13 104.0(10) . .
F13A C11 F15A 99.2(8) . .
F14A C11 F15A 106.3(11) . .
F15 C11 C12 113.3(8) . .
F13A C11 C12 117.3(5) . .
F14 C11 C12 116.5(10) . .
F14A C11 C12 113.3(10) . .
F13 C11 C12 103.6(6) . .
F15A C11 C12 105.4(7) . .
O5 C12 C13 127.9(3) . .
O5 C12 C11 113.6(3) . .
C13 C12 C11 118.4(3) . .
C12 C13 C14 120.8(3) . .
C12 C13 H13A 119.6 . .
C14 C13 H13A 119.6 . .
O6 C14 C13 128.1(3) . .
O6 C14 C15 113.4(3) . .
C13 C14 C15 118.6(3) . .
F18 C15 F16 106.5(8) . .
F17A C15 F16A 110.8(9) . .
F18 C15 F17 108.3(8) . .
F16 C15 F17 103.5(8) . .
F17A C15 F18A 106.6(9) . .
F16A C15 F18A 109.4(9) . .
F17A C15 C14 113.6(6) . .
F18 C15 C14 113.5(6) . .
F16 C15 C14 114.9(4) . .
F16A C15 C14 104.8(5) . .
F17 C15 C14 109.4(7) . .
F18A C15 C14 111.7(7) . .
C14 O6 Cu2 125.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.938(2) .
Cu1 O2 1.938(2) 2_667
Cu1 O1 1.951(2) .
Cu1 O1 1.951(2) 2_667
Cu1 O1S 2.385(2) 2_667
Cu1 O1S 2.385(2) .
O1 C2 1.248(4) .
C1 F1A 1.218(11) .
C1 F3 1.241(8) .
C1 F2A 1.278(10) .
C1 F3A 1.277(12) .
C1 F2 1.280(9) .
C1 F1 1.309(10) .
C1 C2 1.535(5) .
C2 C3 1.386(5) .
C3 C4 1.378(5) .
C3 H3A 0.9300 .
C4 O2 1.247(4) .
C4 C5 1.536(5) .
C5 F5A 1.227(12) .
C5 F6 1.274(13) .
C5 F4 1.289(17) .
C5 F4A 1.307(18) .
C5 F5 1.367(14) .
C5 F6A 1.381(18) .
O1S N1S 1.281(3) .
N1S C7S 1.336(4) .
N1S C1S 1.509(4) .
C1S C3S 1.512(6) .
C1S C2S 1.519(6) .
C1S C4S 1.536(5) .
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 1.503(4) .
C4S C5S 1.503(5) .
C4S C6S 1.534(6) .
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 1.271(4) .
N2S C7S 1.354(4) .
C7S C8S 1.466(4) .
C8S C12S 1.383(4) .
C8S C9S 1.387(4) .
C9S C10S 1.379(4) .
C9S H9SA 0.9300 .
C10S C11S 1.371(4) .
C10S H10A 0.9300 .
C11S N3S 1.314(4) .
C11S BrS 1.903(3) .
N3S C12S 1.347(4) .
N3S Cu2 2.954(3) .
C12S H12A 0.9300 .
Cu2 O6 1.921(2) 2_676
Cu2 O6 1.921(2) .
Cu2 O5 1.926(2) .
Cu2 O5 1.926(2) 2_676
O5 C12 1.254(3) .
C11 F15 1.193(17) .
C11 F13A 1.257(10) .
C11 F14 1.274(14) .
C11 F14A 1.316(15) .
C11 F13 1.377(13) .
C11 F15A 1.429(15) .
C11 C12 1.525(5) .
C12 C13 1.375(4) .
C13 C14 1.386(4) .
C13 H13A 0.9300 .
C14 O6 1.250(3) .
C14 C15 1.524(4) .
C15 F17A 1.218(9) .
C15 F18 1.277(11) .
C15 F16 1.299(8) .
C15 F16A 1.313(10) .
C15 F17 1.317(12) .
C15 F18A 1.327(12) .
