#------------------------------------------------------------------------------
#$Date: 2022-08-30 00:41:22 +0200 (Tue 30 de Aug de 2022) $
#$Revision: 277446 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/53/7245387.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_7245387
loop_
_publ_author_name
'Mandal, Arkalekha'
'Nath, Bhaskar'
_publ_section_title
;
 Unravelling Supramolecular Features and Opto-electronic Properties of
 Binary Charge Transfer Cocrystal of Blue Fluorescent Di-carbazole and TFT
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00555G
_journal_year                    2022
_chemical_formula_sum            'C52 H24 F8 N6'
_chemical_formula_weight         884.77
_chemical_name_common            JHP-20210114
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-01-27 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.887(5)
_cell_angle_beta                 106.858(5)
_cell_angle_gamma                108.238(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6287(12)
_cell_length_b                   12.9682(14)
_cell_length_c                   15.0674(14)
_cell_measurement_reflns_used    8856
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.1305
_cell_measurement_theta_min      2.3892
_cell_volume                     1988.7(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2016.5.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66956
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0440
_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)+(0.0452P)²+0.6229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                6718
_reflns_number_total             10049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00555g2.cif
_cod_data_source_block           CBPTFT
_cod_database_code               7245387
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.02292(14) 0.10992(13) 0.36515(10) 0.0174(3) Uani d . . . 1 . .
C C2 0.04168(15) 0.04528(13) 0.40657(11) 0.0203(3) Uani d . . . 1 . .
H H2 0.0865 0.0647 0.4741 0.024 Uiso calc U . R 1 . .
C C3 0.03821(16) -0.04818(14) 0.34586(12) 0.0230(3) Uani d . . . 1 . .
H H3 0.0814 -0.0937 0.3725 0.028 Uiso calc U . R 1 . .
C C4 -0.02743(16) -0.07749(14) 0.24600(12) 0.0235(4) Uani d . . . 1 . .
H H4 -0.0277 -0.142 0.2061 0.028 Uiso calc U . R 1 . .
C C5 -0.09144(15) -0.01352(13) 0.20538(11) 0.0209(3) Uani d . . . 1 . .
H H5 -0.1362 -0.0337 0.1378 0.025 Uiso calc U . R 1 . .
C C6 -0.08981(14) 0.08158(13) 0.26484(10) 0.0176(3) Uani d . . . 1 . .
C C7 -0.14660(14) 0.16372(13) 0.24640(11) 0.0185(3) Uani d . . . 1 . .
C C8 -0.22029(15) 0.18030(14) 0.16229(11) 0.0225(3) Uani d . . . 1 . .
H H8 -0.2426 0.1305 0.1013 0.027 Uiso calc U . R 1 . .
C C9 -0.26001(16) 0.26966(14) 0.16904(12) 0.0255(4) Uani d . . . 1 . .
H H9 -0.3108 0.2812 0.1124 0.031 Uiso calc U . R 1 . .
C C10 -0.22600(15) 0.34366(14) 0.25891(12) 0.0235(4) Uani d . . . 1 . .
H H10 -0.2547 0.4047 0.2619 0.028 Uiso calc U . R 1 . .
C C11 -0.15177(15) 0.33071(13) 0.34355(11) 0.0206(3) Uani d . . . 1 . .
H H11 -0.1281 0.3821 0.404 0.025 Uiso calc U . R 1 . .
C C12 -0.11330(14) 0.23923(13) 0.33630(11) 0.0177(3) Uani d . . . 1 . .
C C13 0.01182(15) 0.25890(13) 0.50975(10) 0.0176(3) Uani d . . . 1 . .
C C14 0.13819(15) 0.27646(13) 0.56568(11) 0.0196(3) Uani d . . . 1 . .
H H14 0.1929 0.2563 0.5362 0.024 Uiso calc U . R 1 . .
C C15 0.18436(15) 0.32324(13) 0.66420(11) 0.0182(3) Uani d . . . 1 . .
H H15 0.2701 0.3332 0.7019 0.022 Uiso calc U . R 1 . .
C C16 0.10724(14) 0.35608(12) 0.70927(10) 0.0161(3) Uani d . . . 1 . .
C C17 -0.01804(15) 0.34106(12) 0.65138(11) 0.0182(3) Uani d . . . 1 . .
H H17 -0.0712 0.3653 0.68 0.022 Uiso calc U . R 1 . .
C C18 -0.06633(15) 0.29152(13) 0.55304(11) 0.0189(3) Uani d . . . 1 . .
H H18 -0.1527 0.2799 0.5153 0.023 Uiso calc U . R 1 . .
C C19 0.15819(14) 0.40719(12) 0.81493(10) 0.0163(3) Uani d . . . 1 . .
C C20 0.29149(15) 0.46203(13) 0.86594(11) 0.0181(3) Uani d . . . 1 . .
H H20 0.35 0.4643 0.8328 0.022 Uiso calc U . R 1 . .
C C21 0.34014(15) 0.51323(13) 0.96400(11) 0.0183(3) Uani d . . . 1 . .
H H21 0.431 0.5513 0.9974 0.022 Uiso calc U . R 1 . .
C C22 0.25540(15) 0.50848(13) 1.01295(10) 0.0171(3) Uani d . . . 1 . .
C C23 0.12298(15) 0.45249(13) 0.96424(11) 0.0197(3) Uani d . . . 1 . .
H H23 0.0651 0.4479 0.9982 0.024 Uiso calc U . R 1 . .
C C24 0.07487(15) 0.40309(13) 0.86580(11) 0.0186(3) Uani d . . . 1 . .
H H24 -0.0162 0.3659 0.8326 0.022 Uiso calc U . R 1 . .
C C25 0.37355(14) 0.52503(13) 1.18590(11) 0.0172(3) Uani d . . . 1 . .
C C26 0.40986(15) 0.43242(13) 1.17771(11) 0.0192(3) Uani d . . . 1 . .
H H26 0.3885 0.3831 1.1167 0.023 Uiso calc U . R 1 . .
C C27 0.47853(15) 0.41524(14) 1.26244(12) 0.0221(3) Uani d . . . 1 . .
H H27 0.5052 0.3531 1.259 0.027 Uiso calc U . R 1 . .
C C28 0.50961(15) 0.48663(14) 1.35264(12) 0.0237(4) Uani d . . . 1 . .
H H28 0.5574 0.4727 1.4092 0.028 Uiso calc U . R 1 . .
C C29 0.47115(15) 0.57782(13) 1.36031(11) 0.0217(3) Uani d . . . 1 . .
H H29 0.4911 0.6257 1.4217 0.026 Uiso calc U . R 1 . .
C C30 0.40269(14) 0.59814(13) 1.27648(11) 0.0177(3) Uani d . . . 1 . .
C C31 0.34884(15) 0.68225(13) 1.25714(11) 0.0182(3) Uani d . . . 1 . .
C C32 0.34525(15) 0.77530(13) 1.31527(12) 0.0223(3) Uani d . . . 1 . .
H H32 0.3824 0.7927 1.3834 0.027 Uiso calc U . R 1 . .
C C33 0.28675(16) 0.84172(13) 1.27190(12) 0.0246(4) Uani d . . . 1 . .
H H33 0.2835 0.905 1.3109 0.03 Uiso calc U . R 1 . .
C C34 0.23212(16) 0.81734(14) 1.17139(12) 0.0238(4) Uani d . . . 1 . .
H H34 0.1934 0.8649 1.1435 0.029 Uiso calc U . R 1 . .
C C35 0.23351(15) 0.72526(13) 1.11200(12) 0.0211(3) Uani d . . . 1 . .
H H35 0.1969 0.7089 1.0439 0.025 Uiso calc U . R 1 . .
C C36 0.29065(14) 0.65752(13) 1.15604(11) 0.0171(3) Uani d . . . 1 . .
C C37 0.17771(15) 0.34312(13) 0.30442(11) 0.0217(3) Uani d . . . 1 . .
C C38 0.11396(15) 0.33182(14) 0.20789(12) 0.0231(4) Uani d . . . 1 . .
C C39 0.10556(16) 0.24545(14) 0.13743(11) 0.0230(4) Uani d . . . 1 . .
C C40 0.16088(15) 0.16852(13) 0.16111(11) 0.0197(3) Uani d . . . 1 . .
C C41 0.22430(15) 0.17927(13) 0.25784(11) 0.0191(3) Uani d . . . 1 . .
C C42 0.23348(15) 0.26603(14) 0.32792(11) 0.0202(3) Uani d . . . 1 . .
C C43 0.18566(16) 0.43206(14) 0.37886(12) 0.0255(4) Uani d . . . 1 . .
C C44 0.15776(16) 0.08050(14) 0.08863(11) 0.0234(4) Uani d . . . 1 . .
C C45 0.57440(15) 1.09086(13) 0.32508(11) 0.0213(3) Uani d . . . 1 . .
C C46 0.51818(15) 1.06807(13) 0.22593(12) 0.0217(3) Uani d . . . 1 . .
C C47 0.52088(16) 0.97773(14) 0.16649(12) 0.0265(4) Uani d . . . 1 . .
C C48 0.58106(16) 0.90900(14) 0.20407(14) 0.0299(4) Uani d . . . 1 . .
C C49 0.63662(17) 0.93172(15) 0.30294(14) 0.0318(4) Uani d . . . 1 . .
C C50 0.63297(16) 1.02101(15) 0.36242(12) 0.0273(4) Uani d . . . 1 . .
C C51 0.56880(16) 1.18249(15) 0.38777(12) 0.0250(4) Uani d . . . 1 . .
C C52 0.58839(18) 0.81822(16) 0.14084(17) 0.0442(5) Uani d . . . 1 . .
F F1 0.06044(10) 0.40541(8) 0.18282(7) 0.0320(2) Uani d . . . 1 . .
F F2 0.04546(10) 0.23769(8) 0.04488(7) 0.0331(2) Uani d . . . 1 . .
F F3 0.27730(9) 0.10557(8) 0.28222(6) 0.0237(2) Uani d . . . 1 . .
F F4 0.29766(9) 0.27643(8) 0.42015(6) 0.0266(2) Uani d . . . 1 . .
F F5 0.46092(9) 1.13344(8) 0.18796(7) 0.0277(2) Uani d . . . 1 . .
F F6 0.46577(10) 0.95669(9) 0.07140(7) 0.0377(3) Uani d . . . 1 . .
F F7 0.69409(11) 0.86626(9) 0.34147(10) 0.0496(3) Uani d . . . 1 . .
F F8 0.68511(11) 1.04026(9) 0.45843(8) 0.0418(3) Uani d . . . 1 . .
N N1 -0.03728(12) 0.20655(11) 0.40864(9) 0.0184(3) Uani d . . . 1 . .
N N2 0.30505(12) 0.56163(11) 1.11384(9) 0.0173(3) Uani d . . . 1 . .
N N3 0.19065(14) 0.50086(13) 0.43897(11) 0.0333(4) Uani d . . . 1 . .
N N4 0.15921(15) 0.01092(13) 0.03280(10) 0.0313(4) Uani d . . . 1 . .
N N5 0.56272(15) 1.25425(14) 0.43862(11) 0.0344(4) Uani d . . . 1 . .
N N6 0.59556(18) 0.74830(16) 0.08933(17) 0.0663(7) Uani d . . . 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 129.91(14) ?
C2 C1 C6 . . 121.51(14) ?
N1 C1 C6 . . 108.57(13) ?
C3 C2 C1 . . 117.65(15) ?
C3 C2 H2 . . 121.2 ?
C1 C2 H2 . . 121.2 ?
C2 C3 C4 . . 121.66(16) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C5 C4 C3 . . 120.50(15) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C6 . . 119.26(15) ?
C4 C5 H5 . . 120.4 ?
C6 C5 H5 . . 120.4 ?
C5 C6 C1 . . 119.42(14) ?
C5 C6 C7 . . 133.21(14) ?
C1 C6 C7 . . 107.37(13) ?
C8 C7 C12 . . 119.61(15) ?
C8 C7 C6 . . 133.38(15) ?
C12 C7 C6 . . 106.99(13) ?
C9 C8 C7 . . 119.14(15) ?
C9 C8 H8 . . 120.4 ?
C7 C8 H8 . . 120.4 ?
C8 C9 C10 . . 120.39(15) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C11 C10 C9 . . 122.06(15) ?
C11 C10 H10 . . 119.0 ?
C9 C10 H10 . . 119.0 ?
C10 C11 C12 . . 117.24(15) ?
C10 C11 H11 . . 121.4 ?
C12 C11 H11 . . 121.4 ?
C11 C12 N1 . . 129.63(14) ?
C11 C12 C7 . . 121.55(14) ?
N1 C12 C7 . . 108.80(13) ?
C18 C13 C14 . . 119.56(14) ?
C18 C13 N1 . . 120.43(14) ?
C14 C13 N1 . . 120.01(13) ?
C15 C14 C13 . . 120.11(14) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C16 . . 121.26(14) ?
C14 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C15 C16 C17 . . 117.74(14) ?
C15 C16 C19 . . 120.81(14) ?
C17 C16 C19 . . 121.44(13) ?
C18 C17 C16 . . 121.39(14) ?
C18 C17 H17 . . 119.3 ?
C16 C17 H17 . . 119.3 ?
C17 C18 C13 . . 119.88(14) ?
C17 C18 H18 . . 120.1 ?
C13 C18 H18 . . 120.1 ?
C24 C19 C20 . . 118.09(14) ?
C24 C19 C16 . . 121.21(14) ?
C20 C19 C16 . . 120.70(13) ?
C21 C20 C19 . . 121.30(14) ?
C21 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?
C22 C21 C20 . . 119.56(14) ?
C22 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
C21 C22 C23 . . 120.14(14) ?
C21 C22 N2 . . 119.74(14) ?
C23 C22 N2 . . 120.11(13) ?
C22 C23 C24 . . 119.96(14) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C23 C24 C19 . . 120.92(14) ?
C23 C24 H24 . . 119.5 ?
C19 C24 H24 . . 119.5 ?
N2 C25 C26 . . 129.17(14) ?
N2 C25 C30 . . 108.81(13) ?
C26 C25 C30 . . 122.02(14) ?
C27 C26 C25 . . 117.16(14) ?
C27 C26 H26 . . 121.4 ?
C25 C26 H26 . . 121.4 ?
C26 C27 C28 . . 121.99(15) ?
C26 C27 H27 . . 119.0 ?
C28 C27 H27 . . 119.0 ?
C29 C28 C27 . . 120.51(15) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C28 C29 C30 . . 119.05(15) ?
C28 C29 H29 . . 120.5 ?
C30 C29 H29 . . 120.5 ?
C29 C30 C25 . . 119.26(14) ?
C29 C30 C31 . . 134.18(14) ?
C25 C30 C31 . . 106.56(13) ?
C32 C31 C36 . . 119.14(15) ?
C32 C31 C30 . . 133.93(15) ?
C36 C31 C30 . . 106.93(13) ?
C33 C32 C31 . . 118.88(15) ?
C33 C32 H32 . . 120.6 ?
C31 C32 H32 . . 120.6 ?
C32 C33 C34 . . 121.17(15) ?
C32 C33 H33 . . 119.4 ?
C34 C33 H33 . . 119.4 ?
C35 C34 C33 . . 121.20(15) ?
C35 C34 H34 . . 119.4 ?
C33 C34 H34 . . 119.4 ?
C34 C35 C36 . . 117.43(15) ?
C34 C35 H35 . . 121.3 ?
C36 C35 H35 . . 121.3 ?
N2 C36 C35 . . 129.01(14) ?
N2 C36 C31 . . 108.82(13) ?
C35 C36 C31 . . 122.15(14) ?
C38 C37 C42 . . 118.46(15) ?
C38 C37 C43 . . 121.12(15) ?
C42 C37 C43 . . 120.42(15) ?
F1 C38 C39 . . 119.53(15) ?
F1 C38 C37 . . 119.93(15) ?
C39 C38 C37 . . 120.54(15) ?
F2 C39 C38 . . 119.28(15) ?
F2 C39 C40 . . 119.85(15) ?
C38 C39 C40 . . 120.85(15) ?
C39 C40 C41 . . 118.75(14) ?
C39 C40 C44 . . 121.77(14) ?
C41 C40 C44 . . 119.45(15) ?
F3 C41 C42 . . 120.02(14) ?
F3 C41 C40 . . 119.71(14) ?
C42 C41 C40 . . 120.27(15) ?
F4 C42 C41 . . 119.27(14) ?
F4 C42 C37 . . 119.63(14) ?
C41 C42 C37 . . 121.10(15) ?
N3 C43 C37 . . 178.38(19) ?
N4 C44 C40 . . 177.80(18) ?
C50 C45 C46 . . 118.65(15) ?
C50 C45 C51 . . 120.55(15) ?
C46 C45 C51 . . 120.76(15) ?
F5 C46 C47 . . 119.75(15) ?
F5 C46 C45 . . 120.03(14) ?
C47 C46 C45 . . 120.22(15) ?
F6 C47 C46 . . 119.42(16) ?
F6 C47 C48 . . 119.63(16) ?
C46 C47 C48 . . 120.94(16) ?
C49 C48 C47 . . 118.69(16) ?
C49 C48 C52 . . 121.07(18) ?
C47 C48 C52 . . 120.22(18) ?
F7 C49 C50 . . 119.33(17) ?
F7 C49 C48 . . 120.15(17) ?
C50 C49 C48 . . 120.51(16) ?
F8 C50 C49 . . 119.60(16) ?
F8 C50 C45 . . 119.42(16) ?
C49 C50 C45 . . 120.97(16) ?
N5 C51 C45 . . 178.58(19) ?
N6 C52 C48 . . 178.1(3) ?
C12 N1 C1 . . 108.26(12) ?
C12 N1 C13 . . 126.07(13) ?
C1 N1 C13 . . 125.60(13) ?
C36 N2 C25 . . 108.87(12) ?
C36 N2 C22 . . 125.35(13) ?
C25 N2 C22 . . 125.77(13) ?
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
C1 C2 . 1.393(2) ?
C1 N1 . 1.4030(19) ?
C1 C6 . 1.411(2) ?
C2 C3 . 1.383(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.402(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.377(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.399(2) ?
C5 H5 . 0.95 ?
C6 C7 . 1.440(2) ?
C7 C8 . 1.399(2) ?
C7 C12 . 1.412(2) ?
C8 C9 . 1.376(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.400(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.385(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.393(2) ?
C11 H11 . 0.95 ?
C12 N1 . 1.403(2) ?
C13 C18 . 1.389(2) ?
C13 C14 . 1.391(2) ?
C13 N1 . 1.4287(19) ?
C14 C15 . 1.384(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.396(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.398(2) ?
C16 C19 . 1.485(2) ?
C17 C18 . 1.386(2) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C24 . 1.393(2) ?
C19 C20 . 1.396(2) ?
C20 C21 . 1.386(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.384(2) ?
C21 H21 . 0.95 ?
C22 C23 . 1.385(2) ?
C22 N2 . 1.4273(19) ?
C23 C24 . 1.387(2) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 N2 . 1.3903(19) ?
C25 C26 . 1.392(2) ?
C25 C30 . 1.417(2) ?
C26 C27 . 1.387(2) ?
C26 H26 . 0.95 ?
C27 C28 . 1.397(2) ?
C27 H27 . 0.95 ?
C28 C29 . 1.390(2) ?
C28 H28 . 0.95 ?
C29 C30 . 1.396(2) ?
C29 H29 . 0.95 ?
C30 C31 . 1.445(2) ?
C31 C32 . 1.397(2) ?
C31 C36 . 1.413(2) ?
C32 C33 . 1.384(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.402(2) ?
C33 H33 . 0.95 ?
C34 C35 . 1.385(2) ?
C34 H34 . 0.95 ?
C35 C36 . 1.394(2) ?
C35 H35 . 0.95 ?
C36 N2 . 1.3879(19) ?
C37 C38 . 1.388(2) ?
C37 C42 . 1.388(2) ?
C37 C43 . 1.439(2) ?
C38 F1 . 1.3370(18) ?
C38 C39 . 1.377(2) ?
C39 F2 . 1.3381(18) ?
C39 C40 . 1.384(2) ?
C40 C41 . 1.392(2) ?
C40 C44 . 1.436(2) ?
C41 F3 . 1.3319(18) ?
C41 C42 . 1.373(2) ?
C42 F4 . 1.3355(17) ?
C43 N3 . 1.143(2) ?
C44 N4 . 1.142(2) ?
C45 C50 . 1.387(2) ?
C45 C46 . 1.387(2) ?
C45 C51 . 1.430(2) ?
C46 F5 . 1.3310(18) ?
C46 C47 . 1.375(2) ?
C47 F6 . 1.3323(19) ?
C47 C48 . 1.386(3) ?
C48 C49 . 1.382(3) ?
C48 C52 . 1.437(3) ?
C49 F7 . 1.337(2) ?
C49 C50 . 1.370(3) ?
C50 F8 . 1.344(2) ?
C51 N5 . 1.145(2) ?
C52 N6 . 1.140(3) ?
