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#$Date: 2025-08-20 21:34:49 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/16/4131654.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_4131654
loop_
_publ_author_name
'Patalag, Lukas J.'
'Ho, Luong Phong'
'Jones, Peter G.'
'Werz, Daniel B.'
_publ_section_title
;
 Ethylene-Bridged Oligo-BODIPYs: Access to Intramolecular J-Aggregates and
 Superfluorophores.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15104
_journal_page_last               15113
_journal_paper_doi               10.1021/jacs.7b08176
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C54 H68 B2 F4 N4'
_chemical_formula_weight         870.74
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.608(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2054(5)
_cell_length_b                   13.0747(4)
_cell_length_c                   14.3114(5)
_cell_measurement_reflns_used    20190
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1400
_cell_measurement_theta_min      2.9400
_cell_volume                     2355.19(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            106158
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.25
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5834
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+0.8805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                4713
_reflns_number_total             5834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b08176_si_004.cif
_cod_data_source_block           patmys1
_cod_original_cell_volume        2355.18(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13093(9) 0.46572(9) 0.29528(9) 0.0189(2) Uani 1 1 d . . .
C2 C 0.10885(9) 0.42469(9) 0.20158(9) 0.0193(2) Uani 1 1 d . . .
C3 C 0.08855(9) 0.50714(9) 0.13462(9) 0.0186(2) Uani 1 1 d . . .
C4 C 0.10255(9) 0.88475(9) 0.21655(9) 0.0192(2) Uani 1 1 d . . .
C5 C 0.12458(9) 0.92876(9) 0.31052(9) 0.0203(2) Uani 1 1 d . . .
C6 C 0.14255(9) 0.84966(9) 0.37827(9) 0.0198(2) Uani 1 1 d . . .
C6A C 0.13135(9) 0.75636(9) 0.32365(8) 0.0184(2) Uani 1 1 d . . .
C7 C 0.14080(9) 0.65385(9) 0.35273(8) 0.0181(2) Uani 1 1 d . . .
C7A C 0.12406(9) 0.57425(9) 0.28413(8) 0.0180(2) Uani 1 1 d . . .
C8 C 0.15818(10) 0.40436(10) 0.38829(9) 0.0228(3) Uani 1 1 d . . .
H8A H 0.0981 0.4056 0.4151 0.034 Uiso 1 1 calc R . .
H8B H 0.2209 0.4339 0.4361 0.034 Uiso 1 1 calc R . .
H8C H 0.1733 0.3336 0.3744 0.034 Uiso 1 1 calc R . .
C9 C 0.10635(10) 0.31368(9) 0.17429(9) 0.0233(3) Uani 1 1 d . . .
H9A H 0.1596 0.2763 0.2269 0.028 Uiso 1 1 calc R . .
H9B H 0.1266 0.3069 0.1134 0.028 Uiso 1 1 calc R . .
C10 C -0.00244(11) 0.26467(10) 0.15856(10) 0.0287(3) Uani 1 1 d . . .
H10A H -0.0234 0.2718 0.2183 0.043 Uiso 1 1 calc R . .
H10B H 0.0011 0.1920 0.1432 0.043 Uiso 1 1 calc R . .
H10C H -0.0549 0.2988 0.1040 0.043 Uiso 1 1 calc R . .
C11 C 0.06088(9) 0.50229(9) 0.02537(8) 0.0196(2) Uani 1 1 d . . .
H11A H 0.0944 0.4410 0.0068 0.024 Uiso 1 1 calc R . .
H11B H 0.0902 0.5633 0.0016 0.024 Uiso 1 1 calc R . .
C12 C 0.07779(10) 0.94027(9) 0.12097(9) 0.0230(3) Uani 1 1 d . . .
H12A H 0.0780 0.8918 0.0688 0.034 Uiso 1 1 calc R . .
H12B H 0.1315 0.9932 0.1251 0.034 Uiso 1 1 calc R . .
H12C H 0.0076 0.9722 0.1063 0.034 Uiso 1 1 calc R . .
C13 C 0.12148(10) 1.04124(10) 0.33021(10) 0.0248(3) Uani 1 1 d . . .
H13A H 0.1388 1.0799 0.2776 0.030 Uiso 1 1 calc R . .
H13B H 0.1758 1.0578 0.3931 0.030 Uiso 1 1 calc R . .
C14 C 0.01189(11) 1.07387(11) 0.33510(10) 0.0303(3) Uani 1 1 d . . .
H14A H -0.0414 1.0607 0.2718 0.045 Uiso 1 1 calc R . .
H14B H 0.0128 1.1470 0.3503 0.045 Uiso 1 1 calc R . .
H14C H -0.0059 1.0347 0.3864 0.045 Uiso 1 1 calc R . .
C15 C 0.16856(11) 0.86422(10) 0.48718(9) 0.0247(3) Uani 1 1 d . . .
H15A H 0.1615 0.9367 0.5015 0.037 Uiso 1 1 calc R . .
H15B H 0.2416 0.8418 0.5194 0.037 Uiso 1 1 calc R . .
H15C H 0.1195 0.8237 0.5116 0.037 Uiso 1 1 calc R . .
C16 C 0.17207(9) 0.63142(9) 0.45978(8) 0.0185(2) Uani 1 1 d . . .
C17 C 0.09656(9) 0.60976(10) 0.50689(9) 0.0225(3) Uani 1 1 d . . .
H17 H 0.0241 0.6015 0.4696 0.027 Uiso 1 1 calc R . .
C18 C 0.12672(10) 0.60014(10) 0.60827(9) 0.0237(3) Uani 1 1 d . . .
H18 H 0.0743 0.5855 0.6395 0.028 Uiso 1 1 calc R . .
C19 C 0.23190(10) 0.61153(9) 0.66488(9) 0.0208(2) Uani 1 1 d . A .
C20 C 0.30753(10) 0.62863(10) 0.61669(9) 0.0230(3) Uani 1 1 d . . .
H20 H 0.3804 0.6333 0.6537 0.028 Uiso 1 1 calc R . .
C21 C 0.27827(9) 0.63890(10) 0.51571(9) 0.0214(2) Uani 1 1 d . . .
H21 H 0.3311 0.6511 0.4844 0.026 Uiso 1 1 calc R . .
C22 C 0.26288(10) 0.60851(10) 0.77570(9) 0.0240(3) Uani 1 1 d D . .
H22A H 0.3013 0.5438 0.7986 0.029 Uiso 0.919(4) 1 calc PR A 1
H22B H 0.1973 0.6077 0.7956 0.029 Uiso 0.919(4) 1 calc PR A 1
H22C H 0.3334 0.5760 0.8027 0.029 Uiso 0.081(4) 1 calc PR A 2
H22D H 0.2103 0.5683 0.7970 0.029 Uiso 0.081(4) 1 calc PR A 2
C23 C 0.33252(12) 0.69786(11) 0.82759(10) 0.0244(4) Uani 0.919(4) 1 d PDU A 1
H23 H 0.4001 0.6962 0.8098 0.029 Uiso 0.919(4) 1 calc PR A 1
C24 C 0.36019(14) 0.68464(13) 0.93818(10) 0.0324(4) Uani 0.919(4) 1 d PD A 1
H24A H 0.4065 0.7408 0.9711 0.049 Uiso 0.919(4) 1 calc PR A 1
H24B H 0.3970 0.6193 0.9574 0.049 Uiso 0.919(4) 1 calc PR A 1
H24C H 0.2949 0.6853 0.9572 0.049 Uiso 0.919(4) 1 calc PR A 1
C25 C 0.27930(16) 0.80146(12) 0.79618(12) 0.0364(4) Uani 0.919(4) 1 d PDU A 1
H25A H 0.2135 0.8053 0.8142 0.055 Uiso 0.919(4) 1 calc PR A 1
H25B H 0.2628 0.8091 0.7250 0.055 Uiso 0.919(4) 1 calc PR A 1
H25C H 0.3275 0.8563 0.8291 0.055 Uiso 0.919(4) 1 calc PR A 1
C23' C 0.2662(17) 0.7181(11) 0.8123(12) 0.039(5) Uiso 0.081(4) 1 d PDU A 2
H23' H 0.1920 0.7446 0.7852 0.047 Uiso 0.081(4) 1 calc PR A 2
C24' C 0.289(2) 0.716(2) 0.9235(14) 0.065(8) Uiso 0.081(4) 1 d PD A 2
H24D H 0.2909 0.7859 0.9483 0.098 Uiso 0.081(4) 1 calc PR A 2
H24E H 0.3571 0.6823 0.9539 0.098 Uiso 0.081(4) 1 calc PR A 2
H24F H 0.2322 0.6776 0.9396 0.098 Uiso 0.081(4) 1 calc PR A 2
C25' C 0.337(2) 0.7959(16) 0.7823(17) 0.049(6) Uiso 0.081(4) 1 d PDU A 2
H25D H 0.3299 0.8625 0.8113 0.074 Uiso 0.081(4) 1 calc PR A 2
H25E H 0.3142 0.8020 0.7107 0.074 Uiso 0.081(4) 1 calc PR A 2
H25F H 0.4107 0.7732 0.8056 0.074 Uiso 0.081(4) 1 calc PR A 2
N1 N 0.09753(7) 0.59641(7) 0.18408(7) 0.0176(2) Uani 1 1 d . . .
N2 N 0.10642(8) 0.78207(8) 0.22438(7) 0.0182(2) Uani 1 1 d . . .
B1 B 0.08842(11) 0.70479(10) 0.13923(10) 0.0189(3) Uani 1 1 d . . .
F1 F 0.16534(6) 0.71812(6) 0.09159(5) 0.02475(17) Uani 1 1 d . . .
F2 F -0.01178(6) 0.71927(5) 0.07210(5) 0.02405(17) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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_3
C2 C1 C7A 106.73(10) .
C2 C1 C8 124.93(11) .
C7A C1 C8 128.33(11) .
C1 C2 C3 107.52(10) .
C1 C2 C9 127.27(11) .
C3 C2 C9 125.21(11) .
N1 C3 C2 109.57(10) .
N1 C3 C11 122.63(10) .
C2 C3 C11 127.80(11) .
N2 C4 C5 109.62(10) .
N2 C4 C12 123.54(11) .
C5 C4 C12 126.84(11) .
C6 C5 C4 107.74(11) .
C6 C5 C13 127.43(11) .
C4 C5 C13 124.73(11) .
C5 C6 C6A 106.60(10) .
C5 C6 C15 124.55(11) .
C6A C6 C15 128.85(11) .
C7 C6A N2 120.34(10) .
C7 C6A C6 131.99(11) .
N2 C6A C6 107.66(10) .
C6A C7 C7A 121.50(11) .
C6A C7 C16 117.82(10) .
C7A C7 C16 120.66(10) .
N1 C7A C7 120.08(10) .
N1 C7A C1 107.95(10) .
C7 C7A C1 131.95(11) .
C2 C9 C10 112.96(10) .
C3 C11 C11 112.43(12) 3_565
C5 C13 C14 111.20(11) .
C17 C16 C21 118.74(11) .
C17 C16 C7 121.46(10) .
C21 C16 C7 119.66(10) .
C18 C17 C16 120.23(11) .
C19 C18 C17 121.33(11) .
C18 C19 C20 117.97(11) .
C18 C19 C22 120.95(11) .
C20 C19 C22 121.06(11) .
C21 C20 C19 121.12(11) .
C20 C21 C16 120.51(11) .
C19 C22 C23' 107.8(7) .
C19 C22 C23 114.84(11) .
C23' C22 C23 33.4(8) .
C24 C23 C25 110.51(13) .
C24 C23 C22 109.71(11) .
C25 C23 C22 112.18(12) .
C22 C23' C25' 119.2(14) .
C22 C23' C24' 108.4(14) .
C25' C23' C24' 111.4(16) .
C3 N1 C7A 108.22(10) .
C3 N1 B1 126.22(10) .
C7A N1 B1 125.42(10) .
C4 N2 C6A 108.39(10) .
C4 N2 B1 126.39(10) .
C6A N2 B1 125.21(10) .
F2 B1 F1 109.04(10) .
F2 B1 N2 110.02(10) .
F1 B1 N2 110.04(10) .
F2 B1 N1 110.45(10) .
F1 B1 N1 109.94(10) .
N2 B1 N1 107.34(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3910(17) .
C1 C7A 1.4278(16) .
C1 C8 1.5017(16) .
C2 C3 1.4131(17) .
C2 C9 1.5007(16) .
C3 N1 1.3516(15) .
C3 C11 1.4954(16) .
C4 N2 1.3468(15) .
C4 C5 1.4099(17) .
C4 C12 1.4947(16) .
C5 C6 1.3880(17) .
C5 C13 1.5003(17) .
C6 C6A 1.4322(16) .
C6 C15 1.5031(17) .
C6A C7 1.3978(16) .
C6A N2 1.3988(15) .
C7 C7A 1.4015(17) .
C7 C16 1.4904(16) .
C7A N1 1.3976(15) .
C9 C10 1.5262(18) .
C11 C11 1.552(2) 3_565
C13 C14 1.5305(19) .
C16 C17 1.3913(17) .
C16 C21 1.3921(16) .
C17 C18 1.3892(17) .
C18 C19 1.3882(17) .
C19 C20 1.3928(17) .
C19 C22 1.5138(16) .
C20 C21 1.3850(17) .
C22 C23' 1.522(14) .
C22 C23 1.5325(19) .
C23 C24 1.5226(19) .
C23 C25 1.530(2) .
C23' C25' 1.523(15) .
C23' C24' 1.529(15) .
N1 B1 1.5452(16) .
N2 B1 1.5451(16) .
B1 F2 1.3930(15) .
B1 F1 1.3950(15) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C7A C1 C2 C3 -0.18(13) .
C8 C1 C2 C3 -179.26(11) .
C7A C1 C2 C9 179.86(11) .
C8 C1 C2 C9 0.78(19) .
C1 C2 C3 N1 0.02(13) .
C9 C2 C3 N1 179.98(11) .
C1 C2 C3 C11 -179.88(11) .
C9 C2 C3 C11 0.08(19) .
N2 C4 C5 C6 -0.01(13) .
C12 C4 C5 C6 179.70(11) .
N2 C4 C5 C13 -176.49(11) .
C12 C4 C5 C13 3.23(19) .
C4 C5 C6 C6A 0.18(13) .
C13 C5 C6 C6A 176.53(11) .
C4 C5 C6 C15 -179.88(11) .
C13 C5 C6 C15 -3.5(2) .
C5 C6 C6A C7 179.78(12) .
C15 C6 C6A C7 -0.2(2) .
C5 C6 C6A N2 -0.28(13) .
C15 C6 C6A N2 179.78(11) .
N2 C6A C7 C7A -1.08(17) .
C6 C6A C7 C7A 178.86(12) .
N2 C6A C7 C16 177.42(10) .
C6 C6A C7 C16 -2.64(19) .
C6A C7 C7A N1 0.17(17) .
C16 C7 C7A N1 -178.29(10) .
C6A C7 C7A C1 178.54(12) .
C16 C7 C7A C1 0.08(19) .
C2 C1 C7A N1 0.27(13) .
C8 C1 C7A N1 179.31(11) .
C2 C1 C7A C7 -178.24(12) .
C8 C1 C7A C7 0.8(2) .
C1 C2 C9 C10 88.55(15) .
C3 C2 C9 C10 -91.40(14) .
N1 C3 C11 C11 -89.03(16) 3_565
C2 C3 C11 C11 90.86(16) 3_565
C6 C5 C13 C14 -83.81(15) .
C4 C5 C13 C14 91.96(14) .
C6A C7 C16 C17 96.34(14) .
C7A C7 C16 C17 -85.14(15) .
C6A C7 C16 C21 -79.24(14) .
C7A C7 C16 C21 99.28(14) .
C21 C16 C17 C18 2.65(18) .
C7 C16 C17 C18 -172.97(12) .
C16 C17 C18 C19 -0.1(2) .
C17 C18 C19 C20 -2.72(19) .
C17 C18 C19 C22 175.55(12) .
C18 C19 C20 C21 3.06(19) .
C22 C19 C20 C21 -175.21(12) .
C19 C20 C21 C16 -0.57(19) .
C17 C16 C21 C20 -2.31(18) .
C7 C16 C21 C20 173.38(11) .
C18 C19 C22 C23' -94.5(8) .
C20 C19 C22 C23' 83.7(8) .
C18 C19 C22 C23 -129.63(13) .
C20 C19 C22 C23 48.58(17) .
C19 C22 C23 C24 -178.68(12) .
C23' C22 C23 C24 96.4(11) .
C19 C22 C23 C25 58.09(17) .
C23' C22 C23 C25 -26.8(11) .
C19 C22 C23' C25' -55.8(19) .
C23 C22 C23' C25' 52.5(16) .
C19 C22 C23' C24' 175.5(14) .
C23 C22 C23' C24' -76.2(17) .
C2 C3 N1 C7A 0.15(13) .
C11 C3 N1 C7A -179.94(10) .
C2 C3 N1 B1 175.99(10) .
C11 C3 N1 B1 -4.10(17) .
C7 C7A N1 C3 178.46(10) .
C1 C7A N1 C3 -0.26(12) .
C7 C7A N1 B1 2.57(17) .
C1 C7A N1 B1 -176.15(10) .
C5 C4 N2 C6A -0.16(13) .
C12 C4 N2 C6A -179.89(10) .
C5 C4 N2 B1 -179.24(10) .
C12 C4 N2 B1 1.03(18) .
C7 C6A N2 C4 -179.77(10) .
C6 C6A N2 C4 0.27(13) .
C7 C6A N2 B1 -0.68(17) .
C6 C6A N2 B1 179.37(10) .
C4 N2 B1 F2 -58.05(15) .
C6A N2 B1 F2 123.02(11) .
C4 N2 B1 F1 62.11(15) .
C6A N2 B1 F1 -116.82(12) .
C4 N2 B1 N1 -178.28(10) .
C6A N2 B1 N1 2.79(15) .
C3 N1 B1 F2 61.15(15) .
C7A N1 B1 F2 -123.70(11) .
C3 N1 B1 F1 -59.22(15) .
C7A N1 B1 F1 115.93(12) .
C3 N1 B1 N2 -178.90(10) .
C7A N1 B1 N2 -3.74(15) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168335145
