#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108638.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108638
loop_
_publ_author_name
'Singla, Labhini'
'Yadav, Hare Ram'
'Roy Choudhury, Angshuman'
_publ_section_title
;
 Evaluation of fluorine-mediated intermolecular interactions in
 tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and
 computational studies
;
_journal_coeditor_code           BM5125SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620006873
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C22 H17 F4 N O'
_chemical_formula_sum            'C22 H17 F4 N O'
_chemical_formula_weight         387.36
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-09T09:14:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.643(3)
_cell_length_b                   6.1042(10)
_cell_length_c                   35.217(7)
_cell_measurement_reflns_used    5244
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3577.8(11)
_computing_cell_refinement
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1343
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            22278
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.369
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2574
_reflns_number_gt                2658
_reflns_number_total             4056
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bm5125sup1.cif
_cod_data_source_block           6-23
_cod_database_code               2108638
_cod_database_fobs_code          2108638
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
F1 0.70311(11) 0.9182(3) 0.41751(5) 0.0347(5) Uani d 1 . . F
F2 0.55386(13) 0.2761(3) 0.43739(6) 0.0483(6) Uani d 1 . . F
F3A 0.36031(19) 0.9050(6) 0.44782(9) 0.0462(8) Uani d 0.652(4) A 1 F
F3B 0.3126(4) 0.3663(10) 0.36523(16) 0.0462(8) Uani d 0.348(4) A 2 F
F4 0.26288(13) 0.6155(4) 0.41718(7) 0.0585(7) Uani d 1 . . F
O1 0.62593(16) 0.6603(4) 0.20393(7) 0.0432(7) Uani d 1 . . O
N1 0.63223(16) 0.5661(4) 0.38496(7) 0.0300(6) Uani d 1 . . N
C1 0.5801(2) 0.7183(5) 0.36328(9) 0.0298(7) Uani d 1 . . C
H1A 0.5974 0.8703 0.37 0.036 Uiso calc 0.652(4) A 1 H
H1B 0.5974 0.8703 0.37 0.036 Uiso calc 0.348(4) A 2 H
C2 0.6347(2) 0.3442(5) 0.36978(10) 0.0352(8) Uani d 1 . . C
H2A 0.5795 0.2864 0.3668 0.042 Uiso calc 1 . . H
H2B 0.6645 0.2469 0.3873 0.042 Uiso calc 1 . . H
C3 0.6764(2) 0.3514(5) 0.33171(9) 0.0354(8) Uani d 1 . . C
H3A 0.734 0.3855 0.3355 0.042 Uiso calc 1 . . H
H3B 0.6726 0.2059 0.3194 0.042 Uiso calc 1 . . H
C4 0.6517(2) 0.5086(5) 0.26689(9) 0.0342(8) Uani d 1 . . C
H4 0.6833 0.3932 0.2567 0.041 Uiso calc 1 . . H
C5 0.6183(2) 0.6619(5) 0.24299(9) 0.0331(8) Uani d 1 . . C
C6 0.5719(2) 0.8313(5) 0.25754(9) 0.0350(8) Uani d 1 . . C
H6 0.5485 0.9363 0.241 0.042 Uiso calc 1 . . H
C7 0.5602(2) 0.8460(5) 0.29616(9) 0.0334(8) Uani d 1 . . C
H7 0.529 0.9626 0.3062 0.04 Uiso calc 1 . . H
C8 0.59383(19) 0.6907(5) 0.32079(9) 0.0309(7) Uani d 1 . . C
C9 0.63924(19) 0.5220(5) 0.30614(9) 0.0323(7) Uani d 1 . . C
C10 0.6685(3) 0.4798(6) 0.18781(11) 0.0490(10) Uani d 1 . . C
H10A 0.6665 0.4896 0.1601 0.074 Uiso calc 1 . . H
H10B 0.6436 0.3423 0.196 0.074 Uiso calc 1 . . H
H10C 0.7246 0.4836 0.1963 0.074 Uiso calc 1 . . H
C11 0.63015(19) 0.5928(5) 0.42456(9) 0.0297(7) Uani d 1 . . C
C12 0.5954(2) 0.4517(6) 0.45075(10) 0.0360(8) Uani d 1 . . C
C13 0.6003(2) 0.4768(6) 0.48952(10) 0.0394(8) Uani d 1 . . C
H13 0.5772 0.3708 0.506 0.047 Uiso calc 1 . . H
C14 0.6390(2) 0.6568(6) 0.50415(10) 0.0405(9) Uani d 1 . . C
H14 0.6423 0.6772 0.5308 0.049 Uiso calc 1 . . H
C15 0.6734(2) 0.8092(6) 0.47961(10) 0.0357(8) Uani d 1 . . C
H15 0.6996 0.9359 0.4892 0.043 Uiso calc 1 . . H
C16 0.66849(19) 0.7718(5) 0.44123(9) 0.0317(7) Uani d 1 . . C
C17A 0.49246(19) 0.6963(5) 0.37528(9) 0.0294(7) Uani d 0.652(4) A 1 C
C17B 0.49246(19) 0.6963(5) 0.37528(9) 0.0294(7) Uani d 0.348(4) A 2 C
C18A 0.4646(2) 0.8260(6) 0.40485(9) 0.0346(8) Uani d 0.652(4) A 1 C
H18A 0.4984 0.935 0.4156 0.041 Uiso calc 0.652(4) A 1 H
C18B 0.4646(2) 0.8260(6) 0.40485(9) 0.0346(8) Uani d 0.348(4) A 2 C
H18B 0.4984 0.935 0.4156 0.041 Uiso calc 0.348(4) A 2 H
C19A 0.3877(2) 0.7964(6) 0.41862(10) 0.0397(8) Uani d 0.652(4) A 1 C
C19B 0.3877(2) 0.7964(6) 0.41862(10) 0.0397(8) Uani d 0.348(4) A 2 C
H19B 0.3688 0.8847 0.439 0.048 Uiso calc 0.348(4) A 2 H
C20A 0.3390(2) 0.6431(7) 0.40335(11) 0.0431(9) Uani d 0.652(4) A 1 C
C20B 0.3390(2) 0.6431(7) 0.40335(11) 0.0431(9) Uani d 0.348(4) A 2 C
C21A 0.3651(2) 0.5132(6) 0.37391(11) 0.0409(9) Uani d 0.652(4) A 1 C
H21A 0.3306 0.4052 0.3634 0.049 Uiso calc 0.652(4) A 1 H
C21B 0.3651(2) 0.5132(6) 0.37391(11) 0.0409(9) Uani d 0.348(4) A 2 C
C22A 0.4418(2) 0.5407(5) 0.35972(10) 0.0337(8) Uani d 0.652(4) A 1 C
H22A 0.4599 0.4524 0.3392 0.04 Uiso calc 0.652(4) A 1 H
C22B 0.4418(2) 0.5407(5) 0.35972(10) 0.0337(8) Uani d 0.348(4) A 2 C
H22B 0.4599 0.4524 0.3392 0.04 Uiso calc 0.348(4) A 2 H
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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
_geom_angle_publ_flag
C5 O1 C10 116.6(3) . . ?
C2 N1 C1 114.2(2) . . ?
C11 N1 C1 115.1(2) . . ?
C11 N1 C2 118.2(3) . . ?
N1 C1 H1A 106.9 . . ?
N1 C1 H1B 106.9 . . ?
N1 C1 C8 110.4(3) . . ?
N1 C1 C17A 111.2(2) . . ?
N1 C1 C17B 111.2(2) . . ?
C8 C1 H1A 106.9 . . ?
C8 C1 H1B 106.9 . . ?
C8 C1 C17A 114.0(3) . . ?
C8 C1 C17B 114.0(3) . . ?
C17A C1 H1A 106.9 . . ?
C17B C1 H1B 106.9 . . ?
N1 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
N1 C2 C3 108.2(3) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108 . . ?
C9 C3 C2 111.2(3) . . ?
C9 C3 H3A 109.4 . . ?
C9 C3 H3B 109.4 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C9 120.3(3) . . ?
C9 C4 H4 119.9 . . ?
O1 C5 C6 115.1(3) . . ?
C4 C5 O1 124.5(3) . . ?
C4 C5 C6 120.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C1 118.3(3) . . ?
C9 C8 C1 122.2(3) . . ?
C9 C8 C7 119.5(3) . . ?
C4 C9 C3 119.2(3) . . ?
C8 C9 C3 121.1(3) . . ?
C8 C9 C4 119.6(3) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 126.7(3) . . ?
C12 C11 C16 113.4(3) . . ?
C16 C11 N1 119.8(3) . . ?
F2 C12 C11 118.1(3) . . ?
F2 C12 C13 117.5(3) . . ?
C13 C12 C11 124.4(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
F1 C16 C11 116.9(3) . . ?
F1 C16 C15 118.2(3) . . ?
C15 C16 C11 124.9(3) . . ?
C18A C17A C1 118.6(3) . . ?
C22A C17A C1 122.2(3) . . ?
C22A C17A C18A 119.0(3) . . ?
C18B C17B C1 118.6(3) . . ?
C22B C17B C1 122.2(3) . . ?
C22B C17B C18B 119.0(3) . . ?
C17A C18A H18A 120 . . ?
C19A C18A C17A 119.9(3) . . ?
C19A C18A H18A 120 . . ?
C17B C18B H18B 120 . . ?
C19B C18B C17B 119.9(3) . . ?
C19B C18B H18B 120 . . ?
F3A C19A C18A 122.2(4) . . ?
F3A C19A C20A 117.2(3) . . ?
C20A C19A C18A 120.5(3) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B C18B 120.5(3) . . ?
C20B C19B H19B 119.8 . . ?
F4 C20A C21A 119.4(3) . . ?
C19A C20A F4 120.0(4) . . ?
C19A C20A C21A 120.7(3) . . ?
F4 C20B C21B 119.4(3) . . ?
C19B C20B F4 120.0(4) . . ?
C19B C20B C21B 120.7(3) . . ?
C20A C21A H21A 120.2 . . ?
C20A C21A C22A 119.7(3) . . ?
C22A C21A H21A 120.2 . . ?
F3B C21B C20B 111.4(4) . . ?
F3B C21B C22B 128.7(4) . . ?
C20B C21B C22B 119.7(3) . . ?
C17A C22A H22A 119.9 . . ?
C21A C22A C17A 120.2(3) . . ?
C21A C22A H22A 119.9 . . ?
C17B C22B H22B 119.9 . . ?
C21B C22B C17B 120.2(3) . . ?
C21B C22B H22B 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C16 . 1.352(4) ?
F2 C12 . 1.360(4) ?
F3A C19A . 1.305(5) ?
F3B C21B . 1.289(7) ?
F4 C20A . 1.368(4) ?
F4 C20B . 1.368(4) ?
O1 C5 . 1.381(4) ?
O1 C10 . 1.427(4) ?
N1 C1 . 1.483(4) ?
N1 C2 . 1.457(4) ?
N1 C11 . 1.405(4) ?
C1 H1A . 1 ?
C1 H1B . 1 ?
C1 C8 . 1.523(4) ?
C1 C17A . 1.525(4) ?
C1 C17B . 1.525(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C2 C3 . 1.510(5) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C3 C9 . 1.509(5) ?
C4 H4 . 0.95 ?
C4 C5 . 1.376(5) ?
C4 C9 . 1.400(4) ?
C5 C6 . 1.388(4) ?
C6 H6 . 0.95 ?
C6 C7 . 1.377(4) ?
C7 H7 . 0.95 ?
C7 C8 . 1.401(4) ?
C8 C9 . 1.378(4) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.388(4) ?
C11 C16 . 1.395(5) ?
C12 C13 . 1.376(5) ?
C13 H13 . 0.95 ?
C13 C14 . 1.374(5) ?
C14 H14 . 0.95 ?
C14 C15 . 1.393(5) ?
C15 H15 . 0.95 ?
C15 C16 . 1.373(4) ?
C17A C18A . 1.388(5) ?
C17A C22A . 1.383(4) ?
C17B C18B . 1.388(5) ?
C17B C22B . 1.383(4) ?
C18A H18A . 0.95 ?
C18A C19A . 1.381(5) ?
C18B H18B . 0.95 ?
C18B C19B . 1.381(5) ?
C19A C20A . 1.350(5) ?
C19B H19B . 0.95 ?
C19B C20B . 1.350(5) ?
C20A C21A . 1.376(6) ?
C20B C21B . 1.376(6) ?
C21A H21A . 0.95 ?
C21A C22A . 1.381(5) ?
C21B C22B . 1.381(5) ?
C22A H22A . 0.95 ?
C22B H22B . 0.95 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 C12 C13 C14 -177.4(3) . . . . ?
F3A C19A C20A F4 3.6(5) . . . . ?
F3A C19A C20A C21A -176.3(4) . . . . ?
F3B C21B C22B C17B -173.7(5) . . . . ?
F4 C20A C21A C22A 179.8(3) . . . . ?
F4 C20B C21B F3B -4.9(5) . . . . ?
F4 C20B C21B C22B 179.8(3) . . . . ?
O1 C5 C6 C7 179.5(3) . . . . ?
N1 C1 C8 C7 -169.2(3) . . . . ?
N1 C1 C8 C9 9.4(4) . . . . ?
N1 C1 C17A C18A 89.6(3) . . . . ?
N1 C1 C17A C22A -85.4(4) . . . . ?
N1 C1 C17B C18B 89.6(3) . . . . ?
N1 C1 C17B C22B -85.4(4) . . . . ?
N1 C2 C3 C9 -51.9(4) . . . . ?
N1 C11 C12 F2 -5.0(5) . . . . ?
N1 C11 C12 C13 174.8(3) . . . . ?
N1 C11 C16 F1 3.1(4) . . . . ?
N1 C11 C16 C15 -177.0(3) . . . . ?
C1 N1 C2 C3 67.3(3) . . . . ?
C1 N1 C11 C12 108.8(4) . . . . ?
C1 N1 C11 C16 -73.9(4) . . . . ?
C1 C8 C9 C3 1.5(5) . . . . ?
C1 C8 C9 C4 -178.2(3) . . . . ?
C1 C17A C18A C19A -174.3(3) . . . . ?
C1 C17A C22A C21A 174.0(3) . . . . ?
C1 C17B C18B C19B -174.3(3) . . . . ?
C1 C17B C22B C21B 174.0(3) . . . . ?
C2 N1 C1 C8 -44.4(4) . . . . ?
C2 N1 C1 C17A 83.2(3) . . . . ?
C2 N1 C1 C17B 83.2(3) . . . . ?
C2 N1 C11 C12 -31.2(5) . . . . ?
C2 N1 C11 C16 146.1(3) . . . . ?
C2 C3 C9 C4 -160.3(3) . . . . ?
C2 C3 C9 C8 20.0(4) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C5 C4 C9 C3 179.9(3) . . . . ?
C5 C4 C9 C8 -0.5(5) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C1 178.8(3) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C7 C8 C9 C3 -179.9(3) . . . . ?
C7 C8 C9 C4 0.4(5) . . . . ?
C8 C1 C17A C18A -144.8(3) . . . . ?
C8 C1 C17A C22A 40.2(4) . . . . ?
C8 C1 C17B C18B -144.8(3) . . . . ?
C8 C1 C17B C22B 40.2(4) . . . . ?
C9 C4 C5 O1 -178.8(3) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
C10 O1 C5 C4 3.1(5) . . . . ?
C10 O1 C5 C6 -175.8(3) . . . . ?
C11 N1 C1 C8 174.0(3) . . . . ?
C11 N1 C1 C17A -58.4(3) . . . . ?
C11 N1 C1 C17B -58.4(3) . . . . ?
C11 N1 C2 C3 -152.4(3) . . . . ?
C11 C12 C13 C14 2.8(6) . . . . ?
C12 C11 C16 F1 -179.3(3) . . . . ?
C12 C11 C16 C15 0.7(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 F1 -178.9(3) . . . . ?
C14 C15 C16 C11 1.1(5) . . . . ?
C16 C11 C12 F2 177.6(3) . . . . ?
C16 C11 C12 C13 -2.7(5) . . . . ?
C17A C1 C8 C7 64.8(4) . . . . ?
C17A C1 C8 C9 -116.6(3) . . . . ?
C17A C18A C19A F3A 175.8(3) . . . . ?
C17A C18A C19A C20A -0.5(5) . . . . ?
C17B C1 C8 C7 64.8(4) . . . . ?
C17B C1 C8 C9 -116.6(3) . . . . ?
C17B C18B C19B C20B -0.5(5) . . . . ?
C18A C17A C22A C21A -1.0(5) . . . . ?
C18A C19A C20A F4 -179.9(3) . . . . ?
C18A C19A C20A C21A 0.2(6) . . . . ?
C18B C17B C22B C21B -1.0(5) . . . . ?
C18B C19B C20B F4 -179.9(3) . . . . ?
C18B C19B C20B C21B 0.2(6) . . . . ?
C19A C20A C21A C22A -0.3(6) . . . . ?
C19B C20B C21B F3B 175.0(4) . . . . ?
C19B C20B C21B C22B -0.3(6) . . . . ?
C20A C21A C22A C17A 0.7(5) . . . . ?
C20B C21B C22B C17B 0.7(5) . . . . ?
C22A C17A C18A C19A 0.9(5) . . . . ?
C22B C17B C18B C19B 0.9(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308521
