#------------------------------------------------------------------------------
#$Date: 2019-10-28 17:09:19 +0100 (lun 28 de oct de 2019) $
#$Revision: 220225 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/51/4515100.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_4515100
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 H10 Br0.5 Cu0.75 F9 N1.5 O4.5'
_chemical_formula_weight         523.84
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.090(7)
_cell_angle_beta                 95.620(7)
_cell_angle_gamma                96.470(7)
_cell_formula_units_Z            4
_cell_length_a                   9.5160(10)
_cell_length_b                   13.5000(16)
_cell_length_c                   15.4847(17)
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.92
_cell_volume                     1948.8(4)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1156
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38563
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.809
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       needle
_exptl_crystal_F_000             1031
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.316
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.2149
_refine_ls_R_factor_gt           0.1116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1828P)²+4.1251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2987
_refine_ls_wR_factor_ref         0.3638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3922
_reflns_number_total             8487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1916619-rev.txt
_cod_data_source_block           nnn_c
_cod_original_formula_sum        'C13.50 H10 Br0.50 Cu0.75 F9 N1.50 O4.50'
_cod_database_code               4515100
_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   0.587
_shelx_estimated_absorpt_t_max   0.890
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 0.94205(12) 0.38199(10) 0.12096(10) 0.0586(5) Uani 1 1 d . . . . .
O1W O 0.9079(8) 0.3961(8) 0.2635(5) 0.081(3) Uani 1 1 d D . . . .
H1WA H 0.991(7) 0.426(10) 0.307(6) 0.121 Uiso 1 1 d D U . . .
H1WB H 0.817(6) 0.397(10) 0.290(7) 0.121 Uiso 1 1 d D U . . .
O1 O 1.1299(7) 0.4625(6) 0.1509(6) 0.071(2) Uani 1 1 d . . . . .
C1 C 1.2995(17) 0.5947(13) 0.201(2) 0.134(9) Uani 1 1 d . . . . .
F1 F 1.341(2) 0.5645(15) 0.2689(17) 0.273(14) Uani 1 1 d . . . . .
F2 F 1.3861(12) 0.5611(11) 0.1434(17) 0.248(11) Uani 1 1 d . . . . .
F3 F 1.3266(11) 0.6938(8) 0.1956(13) 0.213(8) Uani 1 1 d . . . . .
C2 C 1.1484(14) 0.5537(11) 0.1607(11) 0.087(4) Uani 1 1 d . . . . .
C3 C 1.0509(16) 0.6196(11) 0.1436(12) 0.102(5) Uani 1 1 d . . . . .
H3A H 1.081853 0.688220 0.150520 0.122 Uiso 1 1 calc R U . . .
C4 C 0.9114(14) 0.5866(10) 0.1171(8) 0.068(3) Uani 1 1 d . . . . .
C5 C 0.809(2) 0.6623(11) 0.0979(12) 0.100(5) Uani 1 1 d . . . . .
F4 F 0.8578(19) 0.7522(10) 0.132(2) 0.311(15) Uani 1 1 d . . . . .
F5 F 0.754(3) 0.656(2) 0.0285(12) 0.357(19) Uani 1 1 d . . . . .
F6 F 0.7119(18) 0.6597(14) 0.1492(13) 0.212(8) Uani 1 1 d . . . . .
O2 O 0.8508(7) 0.4978(6) 0.1016(5) 0.0611(19) Uani 1 1 d . . . . .
O3 O 0.7657(7) 0.3040(5) 0.0642(5) 0.0565(18) Uani 1 1 d . . . . .
C6 C 0.6029(19) 0.1716(14) -0.0023(10) 0.099(5) Uani 1 1 d . . . . .
F7 F 0.541(2) 0.2337(12) -0.0373(18) 0.307(15) Uani 1 1 d . . . . .
F8 F 0.5963(13) 0.0935(15) -0.0518(13) 0.275(13) Uani 1 1 d . . . . .
F9 F 0.5116(12) 0.1543(17) 0.0476(10) 0.229(9) Uani 1 1 d . . . . .
C7 C 0.7493(11) 0.2113(9) 0.0431(7) 0.058(3) Uani 1 1 d . . . . .
C8 C 0.8415(13) 0.1465(9) 0.0607(9) 0.072(3) Uani 1 1 d . . . . .
H8A H 0.811539 0.078087 0.044777 0.086 Uiso 1 1 calc R U . . .
C9 C 0.9742(13) 0.1743(9) 0.0998(9) 0.071(3) Uani 1 1 d . . . . .
C10 C 1.076(3) 0.0972(12) 0.1184(19) 0.136(9) Uani 1 1 d . . . . .
F10 F 1.1889(15) 0.1053(9) 0.0779(14) 0.197(8) Uani 1 1 d . . . . .
F11 F 1.0103(13) 0.0036(7) 0.0974(9) 0.162(5) Uani 1 1 d . . . . .
F12 F 1.1241(17) 0.1063(8) 0.2020(11) 0.189(7) Uani 1 1 d . . . . .
O4 O 1.0346(8) 0.2624(6) 0.1261(5) 0.068(2) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 1.000000 0.500000 0.0680(7) Uani 1 2 d S . P . .
O5 O 0.3338(7) 0.9402(6) 0.4222(5) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.1780(14) 0.8933(11) 0.2963(8) 0.075(4) Uani 1 1 d . . . . .
F13 F 0.1348(11) 0.8092(7) 0.3241(6) 0.129(4) Uani 1 1 d . . . . .
F14 F 0.0772(8) 0.9542(8) 0.3202(6) 0.110(3) Uani 1 1 d . . . . .
F15 F 0.1664(8) 0.8801(6) 0.2106(4) 0.085(2) Uani 1 1 d . . . . .
C12 C 0.3222(11) 0.9424(8) 0.3412(7) 0.055(3) Uani 1 1 d . . . . .
C13 C 0.4260(11) 0.9789(8) 0.2921(7) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.403286 0.974436 0.231864 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5587(11) 1.0208(8) 0.3273(7) 0.051(2) Uani 1 1 d . . . . .
C15 C 0.6638(15) 1.0553(11) 0.2660(9) 0.073(3) Uani 1 1 d . . . . .
F16 F 0.789(3) 1.071(3) 0.2959(13) 0.177(14) Uani 0.5 1 d . . P A 1
F17 F 0.659(3) 0.9884(19) 0.195(2) 0.133(7) Uani 0.5 1 d . . P A 1
F18 F 0.646(3) 1.147(2) 0.265(3) 0.186(12) Uani 0.5 1 d . . P A 1
F16A F 0.787(3) 1.023(2) 0.288(3) 0.186(12) Uani 0.5 1 d . . P A 2
F17A F 0.614(3) 1.057(3) 0.1891(15) 0.177(14) Uani 0.5 1 d . . P A 2
F18A F 0.715(3) 1.147(2) 0.270(2) 0.133(7) Uani 0.5 1 d . . P A 2
O6 O 0.6073(7) 1.0319(6) 0.4043(5) 0.0574(18) Uani 1 1 d . . . . .
O1R O 0.8586(7) 0.5868(5) 0.6041(5) 0.0541(18) Uani 1 1 d . . . . .
N2R N 0.8103(7) 0.6556(6) 0.5629(5) 0.0408(18) Uani 1 1 d . . . . .
C3R C 0.8863(10) 0.7012(7) 0.4956(7) 0.049(2) Uani 1 1 d . . . . .
C4R C 1.0144(17) 0.7725(13) 0.5467(13) 0.130(7) Uani 1 1 d . . . . .
H4RA H 0.980238 0.824068 0.584621 0.195 Uiso 1 1 calc R U . . .
H4RB H 1.072593 0.734855 0.581106 0.195 Uiso 1 1 calc R U . . .
H4RC H 1.069815 0.802969 0.506118 0.195 Uiso 1 1 calc R U . . .
C5R C 0.9476(15) 0.6252(10) 0.4396(9) 0.087(4) Uani 1 1 d . . . . .
H5RA H 0.996021 0.656895 0.396760 0.131 Uiso 1 1 calc R U . . .
H5RB H 1.013862 0.594214 0.474994 0.131 Uiso 1 1 calc R U . . .
H5RC H 0.872881 0.574970 0.410580 0.131 Uiso 1 1 calc R U . . .
C6R C 0.7751(13) 0.7595(11) 0.4572(11) 0.091(5) Uani 1 1 d . . . . .
C7R C 0.808(3) 0.8438(18) 0.4195(17) 0.172(9) Uiso 1 1 d . . . . .
H7RA H 0.874643 0.830871 0.377881 0.258 Uiso 1 1 calc R U . . .
H7RB H 0.723448 0.862253 0.390256 0.258 Uiso 1 1 calc R U . . .
H7RC H 0.850427 0.897855 0.463974 0.258 Uiso 1 1 calc R U . . .
C8R C 0.673(2) 0.6774(16) 0.3710(14) 0.151(8) Uiso 1 1 d . . . . .
H8RA H 0.643743 0.614587 0.391128 0.226 Uiso 1 1 calc R U . . .
H8RB H 0.590407 0.706891 0.351482 0.226 Uiso 1 1 calc R U . . .
H8RC H 0.729058 0.665735 0.323330 0.226 Uiso 1 1 calc R U . . .
N9R N 0.6750(9) 0.7646(7) 0.5228(6) 0.060(2) Uani 1 1 d . . . . .
O10R O 0.5748(8) 0.8210(6) 0.5232(7) 0.092(3) Uani 1 1 d . . . . .
C11R C 0.6919(9) 0.6958(7) 0.5771(6) 0.043(2) Uani 1 1 d . . . . .
C12R C 0.6042(9) 0.6740(7) 0.6477(6) 0.043(2) Uani 1 1 d . . . . .
C13R C 0.6710(11) 0.6874(10) 0.7339(7) 0.068(3) Uani 1 1 d . . . . .
H13B H 0.768007 0.709278 0.745804 0.081 Uiso 1 1 calc R U . . .
C14R C 0.5919(13) 0.6679(12) 0.7998(8) 0.088(4) Uani 1 1 d . . . . .
H14A H 0.633563 0.673710 0.857347 0.106 Uiso 1 1 calc R U . . .
C15R C 0.4434(13) 0.6385(12) 0.7776(11) 0.088(4) Uani 1 1 d . . . . .
H15A H 0.386286 0.631316 0.822394 0.105 Uiso 1 1 calc R U . . .
N16R N 0.3849(9) 0.6214(8) 0.6977(6) 0.063(3) Uani 1 1 d . . . . .
C17R C 0.4620(9) 0.6404(8) 0.6378(7) 0.054(3) Uani 1 1 d . . . . .
Br18 Br 0.36539(11) 0.60894(11) 0.52043(8) 0.0754(5) 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 O4 173.4(3) . .
O2 Cu1 O3 85.8(3) . .
O4 Cu1 O3 91.9(3) . .
O2 Cu1 O1 92.4(3) . .
O4 Cu1 O1 88.5(3) . .
O3 Cu1 O1 167.0(3) . .
O2 Cu1 O1W 93.3(3) . .
O4 Cu1 O1W 93.3(4) . .
O3 Cu1 O1W 102.6(3) . .
O1 Cu1 O1W 90.4(3) . .
C2 O1 Cu1 123.8(8) . .
F1 C1 F3 118(2) . .
F1 C1 F2 104(2) . .
F3 C1 F2 98.3(19) . .
F1 C1 C2 116(2) . .
F3 C1 C2 110.7(17) . .
F2 C1 C2 106(2) . .
O1 C2 C3 128.5(13) . .
O1 C2 C1 111.6(13) . .
C3 C2 C1 119.8(13) . .
C4 C3 C2 121.7(12) . .
O2 C4 C3 128.5(12) . .
O2 C4 C5 111.9(12) . .
C3 C4 C5 119.5(14) . .
F5 C5 F4 114(2) . .
F5 C5 F6 107(2) . .
F4 C5 F6 91.1(18) . .
F5 C5 C4 117.5(15) . .
F4 C5 C4 112.9(17) . .
F6 C5 C4 110.4(14) . .
C4 O2 Cu1 124.3(7) . .
C7 O3 Cu1 124.5(7) . .
F8 C6 F7 110.9(17) . .
F8 C6 F9 104.5(18) . .
F7 C6 F9 95(2) . .
F8 C6 C7 114.9(18) . .
F7 C6 C7 114.7(14) . .
F9 C6 C7 114.7(13) . .
C6 F7 F9 42.7(12) . .
C6 F9 F7 42.3(13) . .
O3 C7 C8 127.7(10) . .
O3 C7 C6 112.8(12) . .
C8 C7 C6 119.4(12) . .
C7 C8 C9 123.9(11) . .
O4 C9 C8 127.7(11) . .
O4 C9 C10 110.5(12) . .
C8 C9 C10 121.8(12) . .
F10 C10 F11 108(2) . .
F10 C10 F12 104.8(18) . .
F11 C10 F12 106.3(18) . .
F10 C10 C9 113.8(19) . .
F11 C10 C9 111.3(16) . .
F12 C10 C9 112(2) . .
C9 O4 Cu1 124.1(8) . .
O5 Cu2 O5 180.0 2_676 .
O5 Cu2 O6 87.0(3) 2_676 .
O5 Cu2 O6 93.0(3) . .
O5 Cu2 O6 93.0(3) 2_676 2_676
O5 Cu2 O6 87.0(3) . 2_676
O6 Cu2 O6 180.0 . 2_676
C12 O5 Cu2 123.5(7) . .
F13 C11 F15 109.6(11) . .
F13 C11 F14 102.9(12) . .
F15 C11 F14 106.7(11) . .
F13 C11 C12 113.2(11) . .
F15 C11 C12 115.3(11) . .
F14 C11 C12 108.2(10) . .
O5 C12 C13 127.3(10) . .
O5 C12 C11 112.5(9) . .
C13 C12 C11 120.1(10) . .
C14 C13 C12 123.5(10) . .
O6 C14 C13 127.3(10) . .
O6 C14 C15 114.4(10) . .
C13 C14 C15 118.3(10) . .
F17A C15 F18A 89(3) . .
F16 C15 F18 96(3) . .
F16 C15 F17 105(2) . .
F18 C15 F17 124(2) . .
F17A C15 F16A 124(3) . .
F18A C15 F16A 95(2) . .
F16 C15 C14 116.5(14) . .
F17A C15 C14 116.3(14) . .
F18A C15 C14 122.1(15) . .
F18 C15 C14 103.0(14) . .
F17 C15 C14 111.6(15) . .
F16A C15 C14 108.2(14) . .
C15 F16 F18 42.9(19) . .
C15 F18 F16 40.8(13) . .
C15 F17A F18A 46.2(16) . .
C15 F18A F17A 44.8(15) . .
C14 O6 Cu2 124.9(7) . .
O1R N2R C11R 125.0(8) . .
O1R N2R C3R 122.5(7) . .
C11R N2R C3R 112.5(8) . .
C5R C3R N2R 111.3(9) . .
C5R C3R C6R 120.7(11) . .
N2R C3R C6R 101.1(7) . .
C5R C3R C4R 105.9(11) . .
N2R C3R C4R 105.6(10) . .
C6R C3R C4R 111.3(12) . .
C7R C6R N9R 117.5(14) . .
C7R C6R C8R 102.9(16) . .
N9R C6R C8R 101.1(12) . .
C7R C6R C3R 122.8(14) . .
N9R C6R C3R 103.3(9) . .
C8R C6R C3R 106.6(12) . .
O10R N9R C11R 124.2(9) . .
O10R N9R C6R 124.3(9) . .
C11R N9R C6R 111.2(8) . .
N2R C11R N9R 108.6(8) . .
N2R C11R C12R 124.3(9) . .
N9R C11R C12R 126.8(8) . .
C17R C12R C13R 115.4(9) . .
C17R C12R C11R 126.4(9) . .
C13R C12R C11R 118.2(8) . .
C14R C13R C12R 119.0(10) . .
C13R C14R C15R 117.7(12) . .
N16R C15R C14R 122.4(12) . .
C17R N16R C15R 117.9(10) . .
N16R C17R C12R 127.2(10) . .
N16R C17R Br18 114.6(7) . .
C12R C17R Br18 118.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.913(7) .
Cu1 O4 1.930(8) .
Cu1 O3 1.945(7) .
Cu1 O1 1.967(7) .
Cu1 O1W 2.250(8) .
O1 C2 1.212(14) .
C1 F1 1.22(3) .
C1 F3 1.35(2) .
C1 F2 1.34(3) .
C1 C2 1.52(2) .
C2 C3 1.384(19) .
C3 C4 1.358(18) .
C4 O2 1.254(14) .
C4 C5 1.523(19) .
C5 F5 1.14(2) .
C5 F4 1.28(2) .
C5 F6 1.28(2) .
O3 C7 1.242(12) .
C6 F8 1.22(2) .
C6 F7 1.23(2) .
C6 F9 1.24(2) .
C6 C7 1.506(17) .
F7 F9 1.82(3) .
C7 C8 1.340(16) .
C8 C9 1.338(16) .
C9 O4 1.262(13) .
C9 C10 1.53(2) .
C10 F10 1.30(3) .
C10 F11 1.330(18) .
C10 F12 1.32(3) .
Cu2 O5 1.924(7) 2_676
Cu2 O5 1.924(7) .
Cu2 O6 1.944(7) .
Cu2 O6 1.944(7) 2_676
O5 C12 1.251(12) .
C11 F13 1.303(15) .
C11 F15 1.309(14) .
C11 F14 1.381(16) .
C11 C12 1.517(16) .
C12 C13 1.388(14) .
C13 C14 1.357(14) .
C14 O6 1.219(12) .
C14 C15 1.520(16) .
C15 F16 1.22(3) .
C15 F17A 1.24(2) .
C15 F18A 1.27(3) .
C15 F18 1.27(3) .
C15 F17 1.33(3) .
C15 F16A 1.33(3) .
F16 F18 1.86(5) .
F17A F18A 1.76(4) .
O1R N2R 1.291(9) .
N2R C11R 1.331(11) .
N2R C3R 1.481(12) .
C3R C5R 1.468(15) .
C3R C6R 1.508(15) .
C3R C4R 1.549(16) .
C6R C7R 1.36(2) .
C6R N9R 1.459(14) .
C6R C8R 1.76(3) .
N9R O10R 1.285(10) .
N9R C11R 1.340(13) .
C11R C12R 1.477(13) .
C12R C17R 1.365(12) .
C12R C13R 1.403(14) .
C13R C14R 1.360(17) .
C14R C15R 1.420(18) .
C15R N16R 1.288(17) .
N16R C17R 1.270(13) .
C17R Br18 1.930(10) .
