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#$Date: 2025-08-18 15:30:32 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301775 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/87/1508770.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_1508770
loop_
_publ_author_name
'Müller, Christian H'
'Fröhlich, Roland'
'Daniliuc, Constantin G.'
'Hennecke, Ulrich'
_publ_section_title
;
 Efficient Synthesis of Chiral 2,2'-Bipyrrolidines by an anti-Selective
 Alkene Diamination.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              5944
_journal_page_last               5947
_journal_paper_doi               10.1021/ol302855z
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C22 H22 F6 N2'
_chemical_formula_weight         428.42
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 107.769(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5477(6)
_cell_length_b                   9.8838(3)
_cell_length_c                   14.5179(7)
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     1987.89(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15226
_diffrn_reflns_theta_full        66.71
_diffrn_reflns_theta_max         66.71
_diffrn_reflns_theta_min         4.47
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.7393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0752P)²+1.1189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                2932
_reflns_number_total             3438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol302855z_si_001.cif
_cod_data_source_block           stu6628
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               1508770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
N1A N 1.03447(12) 0.87748(18) 0.16583(13) 0.0467(4) Uani 1 1 d . . .
C2A C 0.99855(15) 0.7522(2) 0.19636(16) 0.0477(5) Uani 1 1 d . . .
H2A H 0.9318 0.7346 0.1546 0.057 Uiso 1 1 calc R . .
C3A C 1.06670(18) 0.6466(3) 0.1766(2) 0.0598(6) Uani 1 1 d . . .
H3AA H 1.0722 0.5677 0.2189 0.072 Uiso 1 1 calc R . .
H3AB H 1.0444 0.6166 0.1090 0.072 Uiso 1 1 calc R . .
C4A C 1.16265(17) 0.7216(3) 0.1987(2) 0.0635(7) Uani 1 1 d . . .
H4AA H 1.1966 0.7218 0.2683 0.076 Uiso 1 1 calc R . .
H4AB H 1.2044 0.6803 0.1648 0.076 Uiso 1 1 calc R . .
C5A C 1.13342(15) 0.8643(3) 0.16191(17) 0.0536(6) Uani 1 1 d . . .
H5AA H 1.1758 0.9317 0.2034 0.064 Uiso 1 1 calc R . .
H5AB H 1.1357 0.8753 0.0956 0.064 Uiso 1 1 calc R . .
C11A C 0.98209(14) 0.9938(2) 0.13856(14) 0.0441(5) Uani 1 1 d . . .
C12A C 0.88297(15) 1.0003(2) 0.12910(15) 0.0460(5) Uani 1 1 d . . .
H12A H 0.8502 0.9215 0.1373 0.055 Uiso 1 1 calc R . .
C13A C 0.83343(16) 1.1207(2) 0.10794(15) 0.0492(5) Uani 1 1 d . . .
H13A H 0.7675 1.1229 0.1028 0.059 Uiso 1 1 calc R . .
C14A C 0.87901(16) 1.2388(2) 0.09398(16) 0.0505(5) Uani 1 1 d . A .
C15A C 0.97581(17) 1.2328(2) 0.10022(17) 0.0561(6) Uani 1 1 d . . .
H15A H 1.0075 1.3117 0.0901 0.067 Uiso 1 1 calc R . .
C16A C 1.02651(16) 1.1132(2) 0.12090(16) 0.0525(5) Uani 1 1 d . . .
H16A H 1.0918 1.1114 0.1233 0.063 Uiso 1 1 calc R . .
C17A C 0.82370(18) 1.3669(3) 0.07397(18) 0.0619(6) Uani 1 1 d D . .
F1A F 0.7970(2) 1.4105(2) 0.14829(17) 0.1155(10) Uani 0.915(3) 1 d PD A 1
F2A F 0.74289(14) 1.3575(2) 0.00103(19) 0.1018(9) Uani 0.915(3) 1 d PD A 1
F3A F 0.87189(15) 1.4684(2) 0.0513(2) 0.1073(9) Uani 0.915(3) 1 d PD A 1
F1C F 0.8577(16) 1.460(2) 0.1397(13) 0.1155(10) Uani 0.085(3) 1 d PD A 2
F2C F 0.7328(7) 1.351(2) 0.0692(17) 0.1018(9) Uani 0.085(3) 1 d PD A 2
F3C F 0.8243(16) 1.419(2) -0.0083(10) 0.1073(9) Uani 0.085(3) 1 d PD A 2
N1B N 0.43065(12) 0.81592(18) 0.30288(13) 0.0476(4) Uani 1 1 d . . .
C2B C 0.44967(15) 0.6906(2) 0.25807(17) 0.0491(5) Uani 1 1 d . . .
H2B H 0.3988 0.6761 0.1957 0.059 Uiso 1 1 calc R . .
C3B C 0.44179(19) 0.5829(3) 0.3307(2) 0.0668(7) Uani 1 1 d . . .
H3BA H 0.3748 0.5535 0.3181 0.080 Uiso 1 1 calc R . .
H3BB H 0.4818 0.5041 0.3283 0.080 Uiso 1 1 calc R . .
C4B C 0.4785(2) 0.6548(3) 0.4276(2) 0.0737(8) Uani 1 1 d . . .
H4BA H 0.4520 0.6134 0.4754 0.088 Uiso 1 1 calc R . .
H4BB H 0.5492 0.6518 0.4522 0.088 Uiso 1 1 calc R . .
C5B C 0.44290(19) 0.7992(3) 0.40563(18) 0.0628(7) Uani 1 1 d . . .
H5BA H 0.3815 0.8123 0.4192 0.075 Uiso 1 1 calc R . .
H5BB H 0.4903 0.8637 0.4442 0.075 Uiso 1 1 calc R . .
C11B C 0.39369(14) 0.9324(2) 0.25421(15) 0.0431(5) Uani 1 1 d . . .
C12B C 0.36159(15) 0.9400(2) 0.15299(16) 0.0466(5) Uani 1 1 d . . .
H12B H 0.3651 0.8628 0.1164 0.056 Uiso 1 1 calc R . .
C13B C 0.32499(15) 1.0585(2) 0.10625(16) 0.0492(5) Uani 1 1 d . . .
H13B H 0.3037 1.0609 0.0383 0.059 Uiso 1 1 calc R . .
C14B C 0.31913(15) 1.1742(2) 0.15805(17) 0.0491(5) Uani 1 1 d . B .
C15B C 0.35026(17) 1.1690(2) 0.25771(18) 0.0558(6) Uani 1 1 d . . .
H15B H 0.3467 1.2469 0.2936 0.067 Uiso 1 1 calc R . .
C16B C 0.38659(17) 1.0506(2) 0.30544(17) 0.0529(6) Uani 1 1 d . . .
H16B H 0.4069 1.0491 0.3734 0.063 Uiso 1 1 calc R . .
C17B C 0.28015(17) 1.3026(2) 0.10683(18) 0.0585(6) Uani 1 1 d D . .
F1B F 0.2396(3) 1.2866(2) 0.01283(17) 0.1228(13) Uani 0.806(3) 1 d PD B 1
F2B F 0.34843(17) 1.3932(3) 0.1129(3) 0.1178(12) Uani 0.806(3) 1 d PD B 1
F3B F 0.2170(2) 1.3619(3) 0.1401(2) 0.1151(12) Uani 0.806(3) 1 d PD B 1
F1D F 0.1878(5) 1.2914(10) 0.0574(8) 0.1228(13) Uani 0.194(3) 1 d PD B 2
F2D F 0.3216(8) 1.3418(10) 0.0440(8) 0.1178(12) Uani 0.194(3) 1 d PD B 2
F3D F 0.2853(8) 1.4056(8) 0.1649(6) 0.1151(12) Uani 0.194(3) 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C11A N1A C5A 122.03(18) . .
C11A N1A C2A 125.38(17) . .
C5A N1A C2A 112.51(17) . .
N1A C2A C3A 102.07(17) . .
N1A C2A C2A 113.74(13) . 2_755
C3A C2A C2A 111.73(18) . 2_755
N1A C2A H2A 109.7 . .
C3A C2A H2A 109.7 . .
C2A C2A H2A 109.7 2_755 .
C4A C3A C2A 103.48(19) . .
C4A C3A H3AA 111.1 . .
C2A C3A H3AA 111.1 . .
C4A C3A H3AB 111.1 . .
C2A C3A H3AB 111.1 . .
H3AA C3A H3AB 109.0 . .
C5A C4A C3A 103.70(19) . .
C5A C4A H4AA 111.0 . .
C3A C4A H4AA 111.0 . .
C5A C4A H4AB 111.0 . .
C3A C4A H4AB 111.0 . .
H4AA C4A H4AB 109.0 . .
N1A C5A C4A 103.95(18) . .
N1A C5A H5AA 111.0 . .
C4A C5A H5AA 111.0 . .
N1A C5A H5AB 111.0 . .
C4A C5A H5AB 111.0 . .
H5AA C5A H5AB 109.0 . .
N1A C11A C16A 120.75(19) . .
N1A C11A C12A 122.00(19) . .
C16A C11A C12A 117.2(2) . .
C13A C12A C11A 120.8(2) . .
C13A C12A H12A 119.6 . .
C11A C12A H12A 119.6 . .
C12A C13A C14A 121.3(2) . .
C12A C13A H13A 119.4 . .
C14A C13A H13A 119.4 . .
C15A C14A C13A 118.4(2) . .
C15A C14A C17A 122.0(2) . .
C13A C14A C17A 119.5(2) . .
C16A C15A C14A 121.2(2) . .
C16A C15A H15A 119.4 . .
C14A C15A H15A 119.4 . .
C15A C16A C11A 121.0(2) . .
C15A C16A H16A 119.5 . .
C11A C16A H16A 119.5 . .
F3C C17A F1C 106.5(7) . .
F3C C17A F2C 106.7(7) . .
F1C C17A F2C 105.8(7) . .
F3C C17A F3A 47.2(10) . .
F1C C17A F3A 62.4(11) . .
F2C C17A F3A 132.8(9) . .
F3C C17A F2A 63.1(10) . .
F1C C17A F2A 132.7(11) . .
F2C C17A F2A 46.8(10) . .
F3A C17A F2A 105.3(2) . .
F3C C17A F1A 134.8(9) . .
F1C C17A F1A 46.9(10) . .
F2C C17A F1A 62.6(10) . .
F3A C17A F1A 105.4(2) . .
F2A C17A F1A 105.4(2) . .
F3C C17A C14A 111.2(9) . .
F1C C17A C14A 113.3(11) . .
F2C C17A C14A 112.8(9) . .
F3A C17A C14A 113.6(2) . .
F2A C17A C14A 113.2(2) . .
F1A C17A C14A 113.3(2) . .
C11B N1B C5B 121.94(19) . .
C11B N1B C2B 125.37(18) . .
C5B N1B C2B 112.20(18) . .
N1B C2B C3B 102.64(19) . .
N1B C2B C2B 112.46(13) . 2_655
C3B C2B C2B 112.18(18) . 2_655
N1B C2B H2B 109.8 . .
C3B C2B H2B 109.8 . .
C2B C2B H2B 109.8 2_655 .
C4B C3B C2B 103.6(2) . .
C4B C3B H3BA 111.1 . .
C2B C3B H3BA 111.1 . .
C4B C3B H3BB 111.1 . .
C2B C3B H3BB 111.1 . .
H3BA C3B H3BB 109.0 . .
C5B C4B C3B 104.1(2) . .
C5B C4B H4BA 110.9 . .
C3B C4B H4BA 110.9 . .
C5B C4B H4BB 110.9 . .
C3B C4B H4BB 110.9 . .
H4BA C4B H4BB 109.0 . .
N1B C5B C4B 104.4(2) . .
N1B C5B H5BA 110.9 . .
C4B C5B H5BA 110.9 . .
N1B C5B H5BB 110.9 . .
C4B C5B H5BB 110.9 . .
H5BA C5B H5BB 108.9 . .
N1B C11B C12B 122.52(19) . .
N1B C11B C16B 120.38(19) . .
C12B C11B C16B 117.10(19) . .
C13B C12B C11B 121.1(2) . .
C13B C12B H12B 119.4 . .
C11B C12B H12B 119.4 . .
C12B C13B C14B 120.9(2) . .
C12B C13B H13B 119.6 . .
C14B C13B H13B 119.6 . .
C15B C14B C13B 118.9(2) . .
C15B C14B C17B 120.5(2) . .
C13B C14B C17B 120.6(2) . .
C14B C15B C16B 120.8(2) . .
C14B C15B H15B 119.6 . .
C16B C15B H15B 119.6 . .
C15B C16B C11B 121.2(2) . .
C15B C16B H16B 119.4 . .
C11B C16B H16B 119.4 . .
F2D C17B F3B 131.2(5) . .
F2D C17B F3D 105.8(5) . .
F3B C17B F3D 47.1(4) . .
F2D C17B F1D 104.9(5) . .
F3B C17B F1D 61.5(5) . .
F3D C17B F1D 105.3(5) . .
F2D C17B F1B 57.7(5) . .
F3B C17B F1B 107.1(3) . .
F3D C17B F1B 132.7(5) . .
F1D C17B F1B 50.9(5) . .
F2D C17B F2B 48.9(5) . .
F3B C17B F2B 105.8(3) . .
F3D C17B F2B 62.3(5) . .
F1D C17B F2B 135.5(5) . .
F1B C17B F2B 103.9(2) . .
F2D C17B C14B 114.7(5) . .
F3B C17B C14B 113.7(2) . .
F3D C17B C14B 113.7(5) . .
F1D C17B C14B 111.6(5) . .
F1B C17B C14B 113.3(2) . .
F2B C17B C14B 112.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C11A 1.369(3) .
N1A C5A 1.464(3) .
N1A C2A 1.464(3) .
C2A C3A 1.526(3) .
C2A C2A 1.545(4) 2_755
C2A H2A 0.9900 .
C3A C4A 1.526(4) .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C4A C5A 1.523(4) .
C4A H4AA 0.9800 .
C4A H4AB 0.9800 .
C5A H5AA 0.9800 .
C5A H5AB 0.9800 .
C11A C16A 1.407(3) .
C11A C12A 1.408(3) .
C12A C13A 1.376(3) .
C12A H12A 0.9400 .
C13A C14A 1.388(3) .
C13A H13A 0.9400 .
C14A C15A 1.385(3) .
C14A C17A 1.481(3) .
C15A C16A 1.377(3) .
C15A H15A 0.9400 .
C16A H16A 0.9400 .
C17A F3C 1.302(7) .
C17A F1C 1.309(7) .
C17A F2C 1.312(7) .
C17A F3A 1.321(3) .
C17A F2A 1.324(3) .
C17A F1A 1.325(3) .
N1B C11B 1.372(3) .
N1B C5B 1.457(3) .
N1B C2B 1.465(3) .
C2B C3B 1.526(3) .
C2B C2B 1.552(4) 2_655
C2B H2B 0.9900 .
C3B C4B 1.520(5) .
C3B H3BA 0.9800 .
C3B H3BB 0.9800 .
C4B C5B 1.519(4) .
C4B H4BA 0.9800 .
C4B H4BB 0.9800 .
C5B H5BA 0.9800 .
C5B H5BB 0.9800 .
C11B C12B 1.402(3) .
C11B C16B 1.406(3) .
C12B C13B 1.377(3) .
C12B H12B 0.9400 .
C13B C14B 1.386(3) .
C13B H13B 0.9400 .
C14B C15B 1.379(3) .
C14B C17B 1.492(3) .
C15B C16B 1.380(3) .
C15B H15B 0.9400 .
C16B H16B 0.9400 .
C17B F2D 1.296(6) .
C17B F3B 1.301(3) .
C17B F3D 1.309(6) .
C17B F1D 1.320(6) .
C17B F1B 1.320(3) .
C17B F2B 1.321(3) .
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_1
_geom_torsion_site_symmetry_4
C11A N1A C2A C3A 157.2(2) . .
C5A N1A C2A C3A -19.6(2) . .
C11A N1A C2A C2A -82.3(3) . 2_755
C5A N1A C2A C2A 100.9(2) . 2_755
N1A C2A C3A C4A 34.5(2) . .
C2A C2A C3A C4A -87.4(2) 2_755 .
C2A C3A C4A C5A -37.4(3) . .
C11A N1A C5A C4A 179.7(2) . .
C2A N1A C5A C4A -3.5(2) . .
C3A C4A C5A N1A 25.2(2) . .
C5A N1A C11A C16A -10.7(3) . .
C2A N1A C11A C16A 172.82(19) . .
C5A N1A C11A C12A 170.74(19) . .
C2A N1A C11A C12A -5.7(3) . .
N1A C11A C12A C13A 175.59(19) . .
C16A C11A C12A C13A -3.0(3) . .
C11A C12A C13A C14A 0.9(3) . .
C12A C13A C14A C15A 1.1(3) . .
C12A C13A C14A C17A -178.3(2) . .
C13A C14A C15A C16A -0.8(3) . .
C17A C14A C15A C16A 178.6(2) . .
C14A C15A C16A C11A -1.4(4) . .
N1A C11A C16A C15A -175.3(2) . .
C12A C11A C16A C15A 3.3(3) . .
C15A C14A C17A F3C 59.1(12) . .
C13A C14A C17A F3C -121.5(11) . .
C15A C14A C17A F1C -60.9(12) . .
C13A C14A C17A F1C 118.4(12) . .
C15A C14A C17A F2C 178.9(11) . .
C13A C14A C17A F2C -1.7(11) . .
C15A C14A C17A F3A 7.9(3) . .
C13A C14A C17A F3A -172.7(2) . .
C15A C14A C17A F2A 127.8(3) . .
C13A C14A C17A F2A -52.8(3) . .
C15A C14A C17A F1A -112.3(3) . .
C13A C14A C17A F1A 67.1(3) . .
C11B N1B C2B C3B -153.8(2) . .
C5B N1B C2B C3B 18.3(2) . .
C11B N1B C2B C2B 85.5(3) . 2_655
C5B N1B C2B C2B -102.4(2) . 2_655
N1B C2B C3B C4B -32.9(2) . .
C2B C2B C3B C4B 88.1(2) 2_655 .
C2B C3B C4B C5B 35.8(3) . .
C11B N1B C5B C4B 176.2(2) . .
C2B N1B C5B C4B 3.8(3) . .
C3B C4B C5B N1B -24.6(3) . .
C5B N1B C11B C12B -165.5(2) . .
C2B N1B C11B C12B 5.9(3) . .
C5B N1B C11B C16B 14.4(3) . .
C2B N1B C11B C16B -174.20(19) . .
N1B C11B C12B C13B -179.90(19) . .
C16B C11B C12B C13B 0.2(3) . .
C11B C12B C13B C14B 0.2(3) . .
C12B C13B C14B C15B -0.3(3) . .
C12B C13B C14B C17B 179.5(2) . .
C13B C14B C15B C16B -0.1(3) . .
C17B C14B C15B C16B -179.8(2) . .
C14B C15B C16B C11B 0.5(4) . .
N1B C11B C16B C15B 179.5(2) . .
C12B C11B C16B C15B -0.5(3) . .
C15B C14B C17B F2D 126.3(6) . .
C13B C14B C17B F2D -53.5(6) . .
C15B C14B C17B F3B -47.4(3) . .
C13B C14B C17B F3B 132.9(3) . .
C15B C14B C17B F3D 4.3(6) . .
C13B C14B C17B F3D -175.4(6) . .
C15B C14B C17B F1D -114.6(6) . .
C13B C14B C17B F1D 65.6(6) . .
C15B C14B C17B F1B -170.0(3) . .
C13B C14B C17B F1B 10.2(4) . .
C15B C14B C17B F2B 72.7(3) . .
C13B C14B C17B F2B -107.1(3) . .
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1 PubChem 139040694
