#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:40:29 +0300 (Sun, 05 May 2024) $
#$Revision: 291501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132743.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_7132743
loop_
_publ_author_name
'McDonald, Peter W.'
'Ritchie, Chris'
_publ_section_title
;
 A multi-chromic boron trifluoride-pyridyl Lewis adduct.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3051
_journal_page_last               3054
_journal_paper_doi               10.1039/d3cc05996k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'B F4, C17 H15 N2'
_chemical_formula_sum            'C17 H15 B F4 N2'
_chemical_formula_weight         334.12
_chemical_name_systematic
'4-(diphenylamino)pyridin-1-ium tetrafluoroborate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-29 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.30620(10)
_cell_length_b                   7.70180(10)
_cell_length_c                   10.32470(10)
_cell_measurement_reflns_used    10156
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      78.3540
_cell_measurement_theta_min      4.3380
_cell_volume                     804.326(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  76.00   0.50    0.10    --  111.50 -45.00   0.00   70
  2  ω     41.00  76.00   0.50    0.10    --  111.50 -45.00-150.00   70
  3  ω     41.00  76.00   0.50    0.10    --  111.50 -45.00 -90.00   70
  4  ω     41.00  76.00   0.50    0.10    --  111.50 -45.00 -30.00   70
  5  ω     41.00  76.00   0.50    0.10    --  111.50 -45.00 120.00   70
  6  ω     41.00  76.00   0.50    0.10    --  111.50 -45.00  60.00   70
  7  ω     41.00  76.00   0.50    0.10    --  111.50 -45.00  90.00   70
  8  ω     41.00  76.00   0.50    0.10    --  111.50 -45.00  30.00   70
  9  ω     40.00  66.00   0.50    0.10    --  111.50 -30.00 120.00   52
 10  ω     40.00  66.00   0.50    0.10    --  111.50 -30.00  30.00   52
 11  ω     40.00  66.00   0.50    0.10    --  111.50 -30.00  60.00   52
 12  ω     41.00  76.00   0.50    0.10    --  111.50 -45.00-180.00   70
 13  ω     40.00  66.00   0.50    0.10    --  111.50 -30.00-180.00   52
 14  ω     40.00  66.00   0.50    0.10    --  111.50 -30.00 -90.00   52
 15  ω     40.00  66.00   0.50    0.10    --  111.50 -30.00   0.00   52
 16  ω    104.00 178.00   0.50    0.10    --  111.50 109.00 -27.00  148
 17  ω     95.00 178.00   0.50    0.10    --  111.50 125.00 120.00  166
 18  ω     22.00  86.00   0.50    0.10    --   50.49-109.00-123.00  128
 19  ω     41.00 111.00   0.50    0.10    --  111.50-125.00   0.00  140
 20  ω     41.00 111.00   0.50    0.10    --  111.50-125.00 -30.00  140
 21  ω     41.00 111.00   0.50    0.10    --  111.50-125.00 -60.00  140
 22  ω     41.00 107.00   0.50    0.10    --  111.50-109.00-123.00  132
 23  ω    -82.00  -1.00   0.50    0.10    --  -50.49 109.00 -27.00  162
 24  ω    -68.00 -17.00   0.50    0.10    --  -90.00  30.00-180.00  102
 25  ω    -82.00 -18.00   0.50    0.10    --  -90.00 109.00 -27.00  128
 26  ω    -99.00 -44.00   0.50    0.10    --  -50.49   0.00   0.00  110
 27  ω   -122.00 -64.00   0.50    0.10    --  -50.49 -57.00 -30.00  116
 28  ω   -122.00 -73.00   0.50    0.10    --  -50.49-125.00  90.00   98
 29  ω   -161.00 -82.00   0.50    0.10    --  -90.00-109.00-123.00  158
 30  ω   -122.00 -31.00   0.50    0.10    --  -50.49 -77.00-180.00  182
 31  ω   -146.00-121.00   0.50    0.10    --  -90.00-109.00-123.00   50
 32  ω     68.00 112.00   0.50    0.10    --  111.50-128.00 156.00   88
 33  ω     -9.00  17.00   0.50    0.10    --  -50.49  38.00 120.00   52
 34  ω    -78.00 -52.00   0.50    0.10    --  -50.49   0.00 -60.00   52
 35  ω    -42.00 -11.00   0.50    0.10    --  -50.49  38.00 120.00   62
 36  ω    111.00 144.00   0.50    0.10    --  111.50  30.00  60.00   66
 37  ω     48.00  76.00   0.50    0.10    --  111.50 -45.00 -60.00   56
 38  ω     79.00 105.00   0.50    0.10    --  111.50 -94.00   0.00   52
 39  ω     83.00 109.00   0.50    0.10    --  111.50-125.00-180.00   52
 40  ω     66.00 106.00   0.50    0.10    --  111.50   0.00 -60.00   80
 41  ω    109.00 135.00   0.50    0.10    --  111.50  45.00 120.00   52
 42  ω    140.00 172.00   0.50    0.10    --  111.50  45.00 120.00   64
 43  ω     61.00 107.00   0.50    0.10    --  111.50-125.00 120.00   92
 44  ω     47.00  73.00   0.50    0.10    --  111.50 -94.00-180.00   52
 45  ω     79.00 105.00   0.50    0.10    --  111.50 -94.00 -60.00   52
 46  ω     40.00  65.00   0.50    0.10    --  111.50 -30.00-150.00   50
 47  ω    150.00 177.00   0.50    0.10    --  111.50  30.00  60.00   54
 48  ω     71.00  97.00   0.50    0.10    --  111.50 -94.00  30.00   52
 49  ω     49.00  75.00   0.50    0.10    --  111.50 -94.00 150.00   52
 50  ω     81.00 106.00   0.50    0.10    --  111.50 -94.00 150.00   50
 51  ω     65.00  91.00   0.50    0.10    --  111.50   0.00-120.00   52
 52  ω     76.00 110.00   0.50    0.10    --  111.50   0.00   0.00   68
 53  ω    -77.00 -52.00   0.50    0.10    --  -90.00 129.00-129.00   50
 54  ω     43.00  68.00   0.50    0.10    --   50.49-129.00 156.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0299621000
_diffrn_orient_matrix_UB_12      0.0482056000
_diffrn_orient_matrix_UB_13      0.1475652000
_diffrn_orient_matrix_UB_21      -0.0271751000
_diffrn_orient_matrix_UB_22      -0.1889472000
_diffrn_orient_matrix_UB_23      0.0360702000
_diffrn_orient_matrix_UB_31      0.1467765000
_diffrn_orient_matrix_UB_32      -0.0447702000
_diffrn_orient_matrix_UB_33      0.0068517000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13391
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.960
_diffrn_reflns_theta_min         4.363
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       irregular
_exptl_crystal_F_000             344
_exptl_crystal_preparation       oil
_exptl_crystal_recrystallization_method THF
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 1452 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       0.0072(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0404P)²+0.1883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                3311
_reflns_number_total             3393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05996k2.cif
_cod_data_source_block           pm3_18_thf_1_auto
_cod_depositor_comments
'Adding full bibliography for 7132742--7132744.cif.'
_cod_database_code               7132743
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H14N2BF3
_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   0.892
_shelx_estimated_absorpt_t_min   0.746
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C2(H2A), C7(H7), C15(H15), C13(H13), C4(H4), C11(H11), C16(H16),
 C1(H1), C5(H5), C8(H8), C10(H10), C9(H9), C14(H14)
;
_olex2_exptl_crystal_mounting_method oil
_olex2_submission_original_sample_id PM3_18_THF
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.626
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
F2 F 0.64649(13) 0.9358(2) 0.52893(14) 0.0377(3) Uani 1 1 d . . . . .
F3 F 0.71733(16) 1.0439(2) 0.73439(14) 0.0498(4) Uani 1 1 d . . . . .
F1 F 0.85202(14) 0.8755(2) 0.63542(17) 0.0521(4) Uani 1 1 d . . . . .
F4 F 0.80175(19) 1.1480(2) 0.56442(17) 0.0584(5) Uani 1 1 d . . . . .
N1 N 0.67837(15) 0.1864(2) 0.19931(17) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.7575(2) 0.6053(3) 0.4483(2) 0.0356(4) Uani 1 1 d . . . . .
C17 C 0.4774(2) 0.1907(3) 0.0290(2) 0.0265(4) Uani 1 1 d . . . . .
H17 H 0.520161 0.266444 -0.022184 0.032 Uiso 1 1 calc R U . . .
C2 C 0.83512(19) 0.3883(3) 0.3215(2) 0.0262(4) Uani 1 1 d . . . . .
H2A H 0.906750 0.334333 0.291362 0.031 Uiso 1 1 calc R U . . .
C6 C 0.78185(18) 0.0740(3) 0.1715(2) 0.0242(4) Uani 1 1 d . . . . .
C12 C 0.54356(19) 0.1316(3) 0.1505(2) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.7044(2) 0.3261(3) 0.2787(2) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.8665(2) -0.0063(3) 0.2755(2) 0.0303(5) Uani 1 1 d . . . . .
H7 H 0.856742 0.013582 0.363905 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2851(2) 0.0300(3) 0.0581(2) 0.0333(5) Uani 1 1 d . . . . .
H15 H 0.196192 -0.004699 0.026267 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4819(2) 0.0224(3) 0.2267(2) 0.0295(4) Uani 1 1 d . . . . .
H13 H 0.528011 -0.017855 0.309893 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6016(2) 0.4196(3) 0.3214(2) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.512057 0.387092 0.290945 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7942(2) 0.0447(3) 0.0420(2) 0.0273(4) Uani 1 1 d . . . . .
H11 H 0.736679 0.100605 -0.028631 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3481(2) 0.1379(3) -0.0173(2) 0.0296(4) Uani 1 1 d . . . . .
H16 H 0.302522 0.176171 -0.101212 0.036 Uiso 1 1 calc R U . . .
C1 C 0.8576(2) 0.5256(3) 0.4060(2) 0.0312(4) Uani 1 1 d . . . . .
H1 H 0.945511 0.565613 0.435443 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6311(2) 0.5553(3) 0.4057(2) 0.0333(5) Uani 1 1 d . . . . .
H5 H 0.561841 0.615870 0.435041 0.040 Uiso 1 1 calc R U . . .
C8 C 0.9652(2) -0.1154(3) 0.2491(3) 0.0356(5) Uani 1 1 d . . . . .
H8 H 1.024479 -0.168634 0.319751 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8925(2) -0.0682(3) 0.0169(2) 0.0328(5) Uani 1 1 d . . . . .
H10 H 0.901089 -0.090898 -0.071517 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9774(2) -0.1471(3) 0.1200(3) 0.0343(5) Uani 1 1 d . . . . .
H9 H 1.044376 -0.223204 0.102183 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3516(2) -0.0276(3) 0.1800(3) 0.0347(5) Uani 1 1 d . . . . .
H14 H 0.308054 -0.101404 0.231856 0.042 Uiso 1 1 calc R U . . .
B1 B 0.7534(2) 1.0038(3) 0.6175(2) 0.0280(5) Uani 1 1 d . . . . .
H2 H 0.770(3) 0.695(5) 0.499(3) 0.051(9) Uiso 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 0.0181 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'
B B 0.0090 0.0039 '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'
N N 0.0311 0.0180 '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
C6 N1 C12 116.90(16) . . ?
C3 N1 C6 122.05(16) . . ?
C3 N1 C12 120.68(17) . . ?
C1 N2 C5 121.1(2) . . ?
C1 N2 H2 122(2) . . ?
C5 N2 H2 117(2) . . ?
C12 C17 H17 120.4 . . ?
C12 C17 C16 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C1 C2 C3 119.8(2) . . ?
C7 C6 N1 119.37(19) . . ?
C11 C6 N1 119.82(18) . . ?
C11 C6 C7 120.80(19) . . ?
C17 C12 N1 119.49(18) . . ?
C17 C12 C13 120.94(18) . . ?
C13 C12 N1 119.57(18) . . ?
N1 C3 C2 121.70(19) . . ?
N1 C3 C4 121.38(18) . . ?
C2 C3 C4 116.92(19) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 H7 120.2 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.10(19) . . ?
C5 C4 H4 119.9 . . ?
C6 C11 H11 120.5 . . ?
C6 C11 C10 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
N2 C1 C2 121.1(2) . . ?
N2 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
N2 C5 C4 120.9(2) . . ?
N2 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
F2 B1 F1 106.46(19) . . ?
F3 B1 F2 110.50(18) . . ?
F3 B1 F1 110.9(2) . . ?
F3 B1 F4 110.6(2) . . ?
F4 B1 F2 110.10(19) . . ?
F4 B1 F1 108.3(2) . . ?
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
F2 B1 1.393(3) . ?
F3 B1 1.364(3) . ?
F1 B1 1.404(3) . ?
F4 B1 1.374(3) . ?
N1 C6 1.444(2) . ?
N1 C12 1.447(2) . ?
N1 C3 1.348(3) . ?
N2 C1 1.344(3) . ?
N2 C5 1.348(3) . ?
N2 H2 0.86(4) . ?
C17 H17 0.9500 . ?
C17 C12 1.385(3) . ?
C17 C16 1.388(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.418(3) . ?
C2 C1 1.362(3) . ?
C6 C7 1.392(3) . ?
C6 C11 1.386(3) . ?
C12 C13 1.387(3) . ?
C3 C4 1.419(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C15 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.397(3) . ?
C16 H16 0.9500 . ?
C1 H1 0.9500 . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(4) . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
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
N1 C6 C7 C8 179.4(2) . . . . ?
N1 C6 C11 C10 -178.20(19) . . . . ?
N1 C12 C13 C14 179.0(2) . . . . ?
N1 C3 C4 C5 177.3(2) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
C2 C3 C4 C5 -3.8(3) . . . . ?
C6 N1 C12 C17 -93.5(2) . . . . ?
C6 N1 C12 C13 87.2(2) . . . . ?
C6 N1 C3 C2 11.0(3) . . . . ?
C6 N1 C3 C4 -170.19(19) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C6 C11 C10 C9 -1.1(3) . . . . ?
C12 N1 C6 C7 -115.5(2) . . . . ?
C12 N1 C6 C11 63.2(3) . . . . ?
C12 N1 C3 C2 -176.26(19) . . . . ?
C12 N1 C3 C4 2.6(3) . . . . ?
C12 C17 C16 C15 1.1(3) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C3 N1 C6 C7 57.5(3) . . . . ?
C3 N1 C6 C11 -123.7(2) . . . . ?
C3 N1 C12 C17 93.3(2) . . . . ?
C3 N1 C12 C13 -85.9(2) . . . . ?
C3 C2 C1 N2 -1.0(3) . . . . ?
C3 C4 C5 N2 1.1(4) . . . . ?
C7 C6 C11 C10 0.5(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C11 C6 C7 C8 0.7(3) . . . . ?
C11 C10 C9 C8 0.4(3) . . . . ?
C16 C17 C12 N1 -179.90(18) . . . . ?
C16 C17 C12 C13 -0.7(3) . . . . ?
C16 C15 C14 C13 -0.2(4) . . . . ?
C1 N2 C5 C4 1.8(4) . . . . ?
C1 C2 C3 N1 -177.35(19) . . . . ?
C1 C2 C3 C4 3.7(3) . . . . ?
C5 N2 C1 C2 -1.9(4) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
