#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:35:05 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242837.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_7242837
loop_
_publ_author_name
'Zamisa, Sizwe J.'
'Bongoza, Unathi'
'Omondi, Bernard'
_publ_section_title
;
 Predicting molecular isomerism of symmetrical and unsymmetrical
 N,N′-diphenyl formamidines in the solid-state: crystal structure,
 Hirshfeld surface analysis, pairwise interaction energy, and \DHfusion
 and \DSfusion correlations
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4459
_journal_page_last               4474
_journal_paper_doi               10.1039/D1CE00458A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C16 H16 F2 N2'
_chemical_formula_sum            'C16 H16 F2 N2'
_chemical_formula_weight         274.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-12-03 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.9230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4415(4)
_cell_length_b                   11.6143(3)
_cell_length_c                   16.8425(4)
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.34
_cell_volume                     2815.03(12)
_computing_cell_refinement       'COSMO (Bruker, V1.61, 2009)'
_computing_data_collection       'COSMO (Bruker, V1.61, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23599
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.450
_diffrn_reflns_theta_min         2.232
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0519 before and 0.0338 after correction. The Ratio of minimum to maximum transmission is 0.9402. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0384
_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)+(0.0499P)²+0.9426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5776
_reflns_number_total             6983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00458a2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7242837--7242841.cif.'
_cod_database_code               7242837
_shelx_shelxl_version_number     2016/6
_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_max   0.988
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C10A(H10A), C12A(H12A),
 N2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C7B(H7B), C10B(H10B), C12B(H12B)
2.b Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C14B(H14D,
 H14E,H14F), C15B(H15D,H15E,H15F), C16B(H16D,H16E,H16F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
F1A F 0.45489(6) 0.10411(7) 1.01648(6) 0.0380(2) Uani 1 1 d . . . . .
F2A F 0.38658(6) 0.48988(7) 0.92806(6) 0.0365(2) Uani 1 1 d . . . . .
N1A N 0.38936(6) 0.31532(8) 1.03999(7) 0.01848(19) Uani 1 1 d . . . . .
N2A N 0.43795(6) 0.32865(8) 1.19341(6) 0.01831(19) Uani 1 1 d . . . . .
H2A H 0.485649 0.338027 1.247973 0.022 Uiso 1 1 calc R U . . .
C1A C 0.41899(7) 0.29806(10) 0.97488(8) 0.0187(2) Uani 1 1 d . . . . .
C2A C 0.44911(8) 0.19185(11) 0.96070(9) 0.0247(2) Uani 1 1 d . . . . .
C3A C 0.47289(9) 0.17196(12) 0.89374(10) 0.0298(3) Uani 1 1 d . . . . .
H3A H 0.492999 0.097947 0.886463 0.036 Uiso 1 1 calc R U . . .
C4A C 0.46682(9) 0.26211(13) 0.83746(9) 0.0313(3) Uani 1 1 d . . . . .
H4A H 0.482727 0.249945 0.790869 0.038 Uiso 1 1 calc R U . . .
C5A C 0.43777(10) 0.36983(13) 0.84847(10) 0.0314(3) Uani 1 1 d . . . . .
H5A H 0.433904 0.432079 0.810199 0.038 Uiso 1 1 calc R U . . .
C6A C 0.41458(8) 0.38478(11) 0.91624(9) 0.0240(2) Uani 1 1 d . . . . .
C7A C 0.45443(7) 0.31734(9) 1.12328(8) 0.0173(2) Uani 1 1 d . . . . .
H7A H 0.517015 0.310497 1.135522 0.021 Uiso 1 1 calc R U . . .
C8A C 0.34671(7) 0.32625(10) 1.18407(7) 0.0164(2) Uani 1 1 d . . . . .
C9A C 0.31647(8) 0.22336(10) 1.20437(8) 0.0184(2) Uani 1 1 d . . . . .
C10A C 0.23289(8) 0.22431(10) 1.20693(8) 0.0200(2) Uani 1 1 d . . . . .
H10A H 0.212633 0.155968 1.223072 0.024 Uiso 1 1 calc R U . . .
C11A C 0.17856(8) 0.32321(10) 1.18634(8) 0.0197(2) Uani 1 1 d . . . . .
C12A C 0.20747(8) 0.42175(10) 1.15984(8) 0.0194(2) Uani 1 1 d . . . . .
H12A H 0.168678 0.487929 1.141650 0.023 Uiso 1 1 calc R U . . .
C13A C 0.29222(8) 0.42556(10) 1.15938(7) 0.0177(2) Uani 1 1 d . . . . .
C14A C 0.37288(9) 0.11494(10) 1.22267(9) 0.0246(2) Uani 1 1 d . . . . .
H14A H 0.427212 0.119083 1.283286 0.037 Uiso 1 1 calc R U . . .
H14B H 0.393461 0.106685 1.177220 0.037 Uiso 1 1 calc R U . . .
H14C H 0.334697 0.048442 1.219435 0.037 Uiso 1 1 calc R U . . .
C15A C 0.32506(8) 0.53403(10) 1.13454(9) 0.0232(2) Uani 1 1 d . . . . .
H15A H 0.386593 0.554974 1.183912 0.035 Uiso 1 1 calc R U . . .
H15B H 0.281158 0.596581 1.124669 0.035 Uiso 1 1 calc R U . . .
H15C H 0.328784 0.521050 1.078893 0.035 Uiso 1 1 calc R U . . .
C16A C 0.09039(8) 0.32213(11) 1.19331(9) 0.0263(3) Uani 1 1 d . . . . .
H16A H 0.058849 0.247989 1.171643 0.039 Uiso 1 1 calc R U . . .
H16B H 0.049397 0.384338 1.156105 0.039 Uiso 1 1 calc R U . . .
H16C H 0.105687 0.333349 1.256700 0.039 Uiso 1 1 calc R U . . .
F1B F -0.02219(5) 0.37412(6) 0.97392(5) 0.02808(17) Uani 1 1 d . . . . .
F2B F -0.04409(5) -0.00415(6) 0.86521(5) 0.02703(17) Uani 1 1 d . . . . .
N1B N 0.03933(6) 0.20846(8) 0.89281(6) 0.01829(19) Uani 1 1 d . . . . .
N2B N 0.18627(6) 0.28166(9) 0.93836(7) 0.0210(2) Uani 1 1 d . . . . .
H2B H 0.237825 0.308200 0.984022 0.025 Uiso 1 1 calc R U . . .
C1B C -0.02748(7) 0.18525(10) 0.92035(7) 0.0185(2) Uani 1 1 d . . . . .
C2B C -0.07166(8) 0.07864(10) 0.90398(8) 0.0210(2) Uani 1 1 d . . . . .
C3B C -0.14030(8) 0.05270(12) 0.92578(9) 0.0263(3) Uani 1 1 d . . . . .
H3B H -0.167684 -0.021704 0.913957 0.032 Uiso 1 1 calc R U . . .
C4B C -0.16863(9) 0.13716(13) 0.96525(9) 0.0291(3) Uani 1 1 d . . . . .
H4B H -0.215866 0.120715 0.980689 0.035 Uiso 1 1 calc R U . . .
C5B C -0.12845(8) 0.24523(12) 0.98226(9) 0.0269(3) Uani 1 1 d . . . . .
H5B H -0.147682 0.303502 1.009196 0.032 Uiso 1 1 calc R U . . .
C6B C -0.05969(8) 0.26686(10) 0.95929(8) 0.0215(2) Uani 1 1 d . . . . .
C7B C 0.11795(8) 0.24860(10) 0.95491(8) 0.0187(2) Uani 1 1 d . . . . .
H7B H 0.127609 0.254888 1.015103 0.022 Uiso 1 1 calc R U . . .
C8B C 0.18067(7) 0.27653(10) 0.85103(8) 0.0186(2) Uani 1 1 d . . . . .
C9B C 0.19966(8) 0.17224(10) 0.82164(8) 0.0208(2) Uani 1 1 d . . . . .
C10B C 0.20418(8) 0.17197(10) 0.74131(8) 0.0212(2) Uani 1 1 d . . . . .
H10B H 0.218748 0.102200 0.721504 0.025 Uiso 1 1 calc R U . . .
C11B C 0.18801(7) 0.27092(10) 0.68897(8) 0.0201(2) Uani 1 1 d . . . . .
C12B C 0.16494(8) 0.37204(10) 0.71833(8) 0.0210(2) Uani 1 1 d . . . . .
H12B H 0.150802 0.439342 0.681967 0.025 Uiso 1 1 calc R U . . .
C13B C 0.16212(8) 0.37673(10) 0.79977(8) 0.0202(2) Uani 1 1 d . . . . .
C14B C 0.21448(10) 0.06428(11) 0.87610(10) 0.0305(3) Uani 1 1 d . . . . .
H14D H 0.223208 -0.000971 0.844085 0.046 Uiso 1 1 calc R U . . .
H14E H 0.160128 0.050267 0.884125 0.046 Uiso 1 1 calc R U . . .
H14F H 0.269793 0.073120 0.935603 0.046 Uiso 1 1 calc R U . . .
C15B C 0.19504(9) 0.26770(11) 0.60306(9) 0.0262(3) Uani 1 1 d . . . . .
H15D H 0.260594 0.264766 0.618388 0.039 Uiso 1 1 calc R U . . .
H15E H 0.166203 0.336972 0.567158 0.039 Uiso 1 1 calc R U . . .
H15F H 0.162892 0.199280 0.567767 0.039 Uiso 1 1 calc R U . . .
C16B C 0.14112(10) 0.48786(11) 0.83276(10) 0.0284(3) Uani 1 1 d . . . . .
H16D H 0.089149 0.475891 0.844917 0.043 Uiso 1 1 calc R U . . .
H16E H 0.124488 0.547379 0.786193 0.043 Uiso 1 1 calc R U . . .
H16F H 0.196074 0.512445 0.888597 0.043 Uiso 1 1 calc R U . . .
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'
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'
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
C7A N1A C1A 115.54(9) . . ?
C7A N2A H2A 118.3 . . ?
C7A N2A C8A 123.33(9) . . ?
C8A N2A H2A 118.3 . . ?
C2A C1A N1A 122.92(11) . . ?
C6A C1A N1A 122.03(10) . . ?
C6A C1A C2A 114.93(10) . . ?
F1A C2A C1A 117.26(10) . . ?
F1A C2A C3A 119.15(11) . . ?
C3A C2A C1A 123.59(12) . . ?
C2A C3A H3A 120.7 . . ?
C2A C3A C4A 118.57(12) . . ?
C4A C3A H3A 120.7 . . ?
C3A C4A H4A 119.7 . . ?
C3A C4A C5A 120.52(12) . . ?
C5A C4A H4A 119.7 . . ?
C4A C5A H5A 120.8 . . ?
C6A C5A C4A 118.47(13) . . ?
C6A C5A H5A 120.8 . . ?
F2A C6A C1A 117.03(10) . . ?
F2A C6A C5A 119.06(11) . . ?
C5A C6A C1A 123.91(12) . . ?
N1A C7A N2A 123.09(10) . . ?
N1A C7A H7A 118.5 . . ?
N2A C7A H7A 118.5 . . ?
C9A C8A N2A 117.87(10) . . ?
C13A C8A N2A 120.31(10) . . ?
C13A C8A C9A 121.76(10) . . ?
C8A C9A C14A 120.54(10) . . ?
C10A C9A C8A 118.20(10) . . ?
C10A C9A C14A 121.25(10) . . ?
C9A C10A H10A 119.3 . . ?
C11A C10A C9A 121.44(10) . . ?
C11A C10A H10A 119.3 . . ?
C10A C11A C12A 118.72(10) . . ?
C10A C11A C16A 119.89(11) . . ?
C12A C11A C16A 121.40(10) . . ?
C11A C12A H12A 119.2 . . ?
C11A C12A C13A 121.56(10) . . ?
C13A C12A H12A 119.2 . . ?
C8A C13A C12A 118.06(10) . . ?
C8A C13A C15A 120.61(9) . . ?
C12A C13A C15A 121.32(10) . . ?
C9A C14A H14A 109.5 . . ?
C9A C14A H14B 109.5 . . ?
C9A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C7B N1B C1B 115.82(10) . . ?
C7B N2B H2B 118.0 . . ?
C7B N2B C8B 124.02(9) . . ?
C8B N2B H2B 118.0 . . ?
C2B C1B N1B 121.28(10) . . ?
C2B C1B C6B 114.62(10) . . ?
C6B C1B N1B 123.94(10) . . ?
F2B C2B C1B 117.46(10) . . ?
F2B C2B C3B 118.69(11) . . ?
C3B C2B C1B 123.84(11) . . ?
C2B C3B H3B 120.6 . . ?
C2B C3B C4B 118.78(12) . . ?
C4B C3B H3B 120.6 . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B C3B 120.28(11) . . ?
C5B C4B H4B 119.9 . . ?
C4B C5B H5B 120.7 . . ?
C4B C5B C6B 118.70(12) . . ?
C6B C5B H5B 120.7 . . ?
F1B C6B C1B 117.79(10) . . ?
F1B C6B C5B 118.44(11) . . ?
C5B C6B C1B 123.76(11) . . ?
N1B C7B N2B 123.10(10) . . ?
N1B C7B H7B 118.5 . . ?
N2B C7B H7B 118.5 . . ?
C9B C8B N2B 119.04(10) . . ?
C13B C8B N2B 119.27(10) . . ?
C13B C8B C9B 121.57(10) . . ?
C8B C9B C14B 120.30(10) . . ?
C10B C9B C8B 118.17(11) . . ?
C10B C9B C14B 121.53(11) . . ?
C9B C10B H10B 119.0 . . ?
C9B C10B C11B 122.00(11) . . ?
C11B C10B H10B 119.0 . . ?
C10B C11B C12B 118.11(10) . . ?
C10B C11B C15B 120.48(11) . . ?
C12B C11B C15B 121.41(11) . . ?
C11B C12B H12B 119.2 . . ?
C13B C12B C11B 121.65(11) . . ?
C13B C12B H12B 119.2 . . ?
C8B C13B C12B 118.39(11) . . ?
C8B C13B C16B 120.46(11) . . ?
C12B C13B C16B 121.15(11) . . ?
C9B C14B H14D 109.5 . . ?
C9B C14B H14E 109.5 . . ?
C9B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C11B C15B H15D 109.5 . . ?
C11B C15B H15E 109.5 . . ?
C11B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1A C2A 1.3578(15) . ?
F2A C6A 1.3529(14) . ?
N1A C1A 1.4131(14) . ?
N1A C7A 1.2888(15) . ?
N2A H2A 0.8800 . ?
N2A C7A 1.3399(14) . ?
N2A C8A 1.4309(13) . ?
C1A C2A 1.3922(16) . ?
C1A C6A 1.3878(17) . ?
C2A C3A 1.3802(17) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.383(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.383(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3782(17) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.3987(15) . ?
C8A C13A 1.3949(15) . ?
C9A C10A 1.3954(15) . ?
C9A C14A 1.5048(16) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3921(16) . ?
C11A C12A 1.3929(16) . ?
C11A C16A 1.5101(15) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3978(15) . ?
C13A C15A 1.5073(15) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
F1B C6B 1.3586(14) . ?
F2B C2B 1.3574(13) . ?
N1B C1B 1.4098(13) . ?
N1B C7B 1.2940(15) . ?
N2B H2B 0.8800 . ?
N2B C7B 1.3379(14) . ?
N2B C8B 1.4298(14) . ?
C1B C2B 1.3939(16) . ?
C1B C6B 1.3946(16) . ?
C2B C3B 1.3784(16) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3860(19) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.382(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3835(16) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3996(16) . ?
C8B C13B 1.3921(16) . ?
C9B C10B 1.3905(16) . ?
C9B C14B 1.5022(17) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3935(17) . ?
C11B C12B 1.3961(16) . ?
C11B C15B 1.5067(16) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3957(16) . ?
C13B C16B 1.5099(16) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2A H2A N1B 0.88 2.22 2.9713(13) 142.8 4_666
N2B H2B N1A 0.88 2.20 2.9503(13) 143.2 .
C10B H10B F2A 0.95 2.61 3.2740(15) 127.0 2_546
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
F1A C2A C3A C4A -179.91(12) . . . . ?
N1A C1A C2A F1A -4.04(17) . . . . ?
N1A C1A C2A C3A 175.93(11) . . . . ?
N1A C1A C6A F2A 4.49(17) . . . . ?
N1A C1A C6A C5A -176.20(12) . . . . ?
N2A C8A C9A C10A 171.80(10) . . . . ?
N2A C8A C9A C14A -8.32(16) . . . . ?
N2A C8A C13A C12A -173.83(10) . . . . ?
N2A C8A C13A C15A 5.17(16) . . . . ?
C1A N1A C7A N2A -177.49(10) . . . . ?
C1A C2A C3A C4A 0.1(2) . . . . ?
C2A C1A C6A F2A -179.34(10) . . . . ?
C2A C1A C6A C5A -0.03(18) . . . . ?
C2A C3A C4A C5A 0.2(2) . . . . ?
C3A C4A C5A C6A -0.4(2) . . . . ?
C4A C5A C6A F2A 179.62(12) . . . . ?
C4A C5A C6A C1A 0.3(2) . . . . ?
C6A C1A C2A F1A 179.83(11) . . . . ?
C6A C1A C2A C3A -0.20(18) . . . . ?
C7A N1A C1A C2A 74.04(14) . . . . ?
C7A N1A C1A C6A -110.10(13) . . . . ?
C7A N2A C8A C9A 99.53(13) . . . . ?
C7A N2A C8A C13A -83.27(14) . . . . ?
C8A N2A C7A N1A 7.48(17) . . . . ?
C8A C9A C10A C11A 2.59(17) . . . . ?
C9A C8A C13A C12A 3.26(16) . . . . ?
C9A C8A C13A C15A -177.74(10) . . . . ?
C9A C10A C11A C12A 2.11(17) . . . . ?
C9A C10A C11A C16A -177.68(11) . . . . ?
C10A C11A C12A C13A -4.31(17) . . . . ?
C11A C12A C13A C8A 1.68(16) . . . . ?
C11A C12A C13A C15A -177.31(11) . . . . ?
C13A C8A C9A C10A -5.35(16) . . . . ?
C13A C8A C9A C14A 174.52(11) . . . . ?
C14A C9A C10A C11A -177.28(11) . . . . ?
C16A C11A C12A C13A 175.48(11) . . . . ?
F2B C2B C3B C4B -179.91(11) . . . . ?
N1B C1B C2B F2B 3.69(16) . . . . ?
N1B C1B C2B C3B -177.08(11) . . . . ?
N1B C1B C6B F1B -2.06(17) . . . . ?
N1B C1B C6B C5B 176.80(11) . . . . ?
N2B C8B C9B C10B -172.85(10) . . . . ?
N2B C8B C9B C14B 7.20(16) . . . . ?
N2B C8B C13B C12B 174.50(10) . . . . ?
N2B C8B C13B C16B -4.50(16) . . . . ?
C1B N1B C7B N2B -175.70(10) . . . . ?
C1B C2B C3B C4B 0.87(19) . . . . ?
C2B C1B C6B F1B -177.53(10) . . . . ?
C2B C1B C6B C5B 1.32(17) . . . . ?
C2B C3B C4B C5B -0.01(19) . . . . ?
C3B C4B C5B C6B -0.1(2) . . . . ?
C4B C5B C6B F1B 178.27(11) . . . . ?
C4B C5B C6B C1B -0.58(19) . . . . ?
C6B C1B C2B F2B 179.30(10) . . . . ?
C6B C1B C2B C3B -1.47(17) . . . . ?
C7B N1B C1B C2B -128.13(12) . . . . ?
C7B N1B C1B C6B 56.68(15) . . . . ?
C7B N2B C8B C9B -82.63(14) . . . . ?
C7B N2B C8B C13B 101.28(13) . . . . ?
C8B N2B C7B N1B -0.07(18) . . . . ?
C8B C9B C10B C11B -1.76(17) . . . . ?
C9B C8B C13B C12B -1.49(16) . . . . ?
C9B C8B C13B C16B 179.52(10) . . . . ?
C9B C10B C11B C12B -1.22(17) . . . . ?
C9B C10B C11B C15B 179.03(11) . . . . ?
C10B C11B C12B C13B 2.97(16) . . . . ?
C11B C12B C13B C8B -1.65(16) . . . . ?
C11B C12B C13B C16B 177.34(11) . . . . ?
C13B C8B C9B C10B 3.15(16) . . . . ?
C13B C8B C9B C14B -176.80(11) . . . . ?
C14B C9B C10B C11B 178.19(11) . . . . ?
C15B C11B C12B C13B -177.28(11) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342201
