#------------------------------------------------------------------------------
#$Date: 2023-05-09 01:49:08 +0300 (Tue, 09 May 2023) $
#$Revision: 283602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712971.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_7712971
loop_
_publ_author_name
'Arumugam, Ramar'
'Nayak, Prakash'
'Dey, Bijoy'
'Kannan, Ramkumar'
'Venkatasubbaiah, Krishnan'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 2-Hydroxyphenyl Benzimidazoles and their Boron Complexes: Synthesis,
 Structure, Aggregation-Induced Emission and Picric acid Sensing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01199B
_journal_year                    2023
_chemical_formula_sum            'C38 H26 N4 O3'
_chemical_formula_weight         586.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-05 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.567(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9282(6)
_cell_length_b                   13.7760(5)
_cell_length_c                   10.6142(4)
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.1890
_cell_measurement_theta_min      3.0740
_cell_volume                     2894.81(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33686
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.432
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       Block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0430
_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)+(0.0680P)²+0.3025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4256
_reflns_number_total             5898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01199b2.cif
_cod_data_source_block           Ligand6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712971
_shelx_shelxl_version_number     2018/3
_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_min   0.991
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O2 O 0.70257(5) 0.28810(9) 0.54936(10) 0.0537(3) Uani 1 1 d . . . . .
N2 N 0.52731(6) 0.50875(9) 0.21706(12) 0.0442(3) Uani 1 1 d . . . . .
O1 O 0.54878(7) 0.75588(9) -0.01253(14) 0.0727(4) Uani 1 1 d . . . . .
H1 H 0.515614 0.724304 0.001825 0.109 Uiso 1 1 calc R U . . .
N1 N 0.48138(6) 0.62313(10) 0.08584(13) 0.0506(3) Uani 1 1 d . . . . .
N4 N 0.95310(6) 0.14772(9) 0.44871(13) 0.0479(3) Uani 1 1 d . . . . .
N3 N 1.03617(6) 0.06803(10) 0.36981(14) 0.0516(3) Uani 1 1 d . . . . .
O3 O 1.01958(7) -0.04136(12) 0.17532(15) 0.0866(5) Uani 1 1 d . . . . .
H3 H 1.039754 -0.011502 0.234885 0.130 Uiso 1 1 calc R U . . .
C22 C 0.76441(7) 0.25571(11) 0.51804(14) 0.0426(4) Uani 1 1 d . . . . .
C23 C 0.66054(7) 0.34228(11) 0.46198(15) 0.0440(4) Uani 1 1 d . . . . .
C2 C 0.45843(7) 0.48990(11) 0.19789(15) 0.0435(4) Uani 1 1 d . . . . .
C14 C 0.57315(7) 0.45125(11) 0.30146(15) 0.0423(4) Uani 1 1 d . . . . .
C7 C 0.43060(7) 0.56206(11) 0.11694(15) 0.0450(4) Uani 1 1 d . . . . .
C1 C 0.53842(7) 0.59000(11) 0.14637(15) 0.0450(4) Uani 1 1 d . . . . .
C17 C 0.78893(8) 0.17199(12) 0.57744(15) 0.0473(4) Uani 1 1 d . . . . .
H17 H 0.763697 0.139467 0.632683 0.057 Uiso 1 1 calc R U . . .
C16 C 0.62920(8) 0.42127(12) 0.50862(15) 0.0494(4) Uani 1 1 d . . . . .
H16 H 0.637542 0.437470 0.594039 0.059 Uiso 1 1 calc R U . . .
C15 C 0.58530(8) 0.47637(12) 0.42796(16) 0.0504(4) Uani 1 1 d . . . . .
H15 H 0.564024 0.530107 0.458586 0.060 Uiso 1 1 calc R U . . .
C19 C 0.88838(7) 0.18513(11) 0.47242(15) 0.0461(4) Uani 1 1 d . . . . .
C26 C 0.97037(7) 0.08434(11) 0.35735(15) 0.0449(4) Uani 1 1 d . . . . .
C25 C 0.60270(8) 0.36965(12) 0.25616(15) 0.0485(4) Uani 1 1 d . . . . .
H25 H 0.592544 0.351492 0.171741 0.058 Uiso 1 1 calc R U . . .
C27 C 1.01261(8) 0.17222(11) 0.52375(15) 0.0467(4) Uani 1 1 d . . . . .
C32 C 1.06394(8) 0.12231(11) 0.47331(16) 0.0464(4) Uani 1 1 d . . . . .
C33 C 0.92490(8) 0.03846(11) 0.25471(16) 0.0493(4) Uani 1 1 d . . . . .
C8 C 0.60335(8) 0.63620(11) 0.13282(16) 0.0477(4) Uani 1 1 d . . . . .
C24 C 0.64729(8) 0.31507(11) 0.33612(15) 0.0499(4) Uani 1 1 d . . . . .
H24 H 0.668134 0.260801 0.305887 0.060 Uiso 1 1 calc R U . . .
C18 C 0.85121(8) 0.13661(11) 0.55450(16) 0.0491(4) Uani 1 1 d . . . . .
H18 H 0.868076 0.080129 0.594358 0.059 Uiso 1 1 calc R U . . .
C21 C 0.80228(8) 0.30594(12) 0.43853(17) 0.0534(4) Uani 1 1 d . . . . .
H21 H 0.785858 0.363278 0.400347 0.064 Uiso 1 1 calc R U . . .
C3 C 0.42014(8) 0.41664(12) 0.24351(16) 0.0522(4) Uani 1 1 d . . . . .
H3A H 0.439554 0.368310 0.296997 0.063 Uiso 1 1 calc R U . . .
C20 C 0.86465(8) 0.27064(12) 0.41599(17) 0.0549(4) Uani 1 1 d . . . . .
H20 H 0.890568 0.304342 0.363013 0.066 Uiso 1 1 calc R U . . .
C6 C 0.36138(8) 0.56353(13) 0.08017(17) 0.0538(4) Uani 1 1 d . . . . .
H6 H 0.341792 0.611516 0.026323 0.065 Uiso 1 1 calc R U . . .
C13 C 0.60488(9) 0.71640(12) 0.05064(18) 0.0550(4) Uani 1 1 d . . . . .
C9 C 0.66528(8) 0.60423(13) 0.19497(18) 0.0580(4) Uani 1 1 d . . . . .
H9 H 0.665810 0.551547 0.249859 0.070 Uiso 1 1 calc R U . . .
C31 C 1.13007(8) 0.13276(12) 0.52587(18) 0.0558(4) Uani 1 1 d . . . . .
H31 H 1.164904 0.100317 0.492322 0.067 Uiso 1 1 calc R U . . .
C5 C 0.32294(8) 0.49198(14) 0.12583(17) 0.0585(5) Uani 1 1 d . . . . .
H5 H 0.276464 0.492045 0.103114 0.070 Uiso 1 1 calc R U . . .
C4 C 0.35175(9) 0.41933(14) 0.20529(18) 0.0589(5) Uani 1 1 d . . . . .
H4 H 0.324176 0.371350 0.233337 0.071 Uiso 1 1 calc R U . . .
C28 C 1.02486(9) 0.23253(13) 0.62871(18) 0.0592(5) Uani 1 1 d . . . . .
H28 H 0.990203 0.265364 0.662295 0.071 Uiso 1 1 calc R U . . .
C30 C 1.14283(9) 0.19227(13) 0.62878(18) 0.0611(5) Uani 1 1 d . . . . .
H30 H 1.187177 0.200357 0.665245 0.073 Uiso 1 1 calc R U . . .
C38 C 0.95302(9) -0.02212(13) 0.16894(18) 0.0605(5) Uani 1 1 d . . . . .
C10 C 0.72515(9) 0.64853(14) 0.1770(2) 0.0654(5) Uani 1 1 d . . . . .
H10 H 0.765474 0.626131 0.219987 0.078 Uiso 1 1 calc R U . . .
C12 C 0.66649(10) 0.75954(14) 0.0336(2) 0.0660(5) Uani 1 1 d . . . . .
H12 H 0.667299 0.812156 -0.021113 0.079 Uiso 1 1 calc R U . . .
C11 C 0.72546(10) 0.72592(14) 0.0957(2) 0.0679(5) Uani 1 1 d . . . . .
H11 H 0.766086 0.755484 0.082885 0.081 Uiso 1 1 calc R U . . .
C29 C 1.09152(10) 0.24097(14) 0.68044(18) 0.0642(5) Uani 1 1 d . . . . .
H29 H 1.102168 0.280102 0.751313 0.077 Uiso 1 1 calc R U . . .
C34 C 0.85512(9) 0.05033(13) 0.23880(18) 0.0605(5) Uani 1 1 d . . . . .
H34 H 0.835384 0.090502 0.294590 0.073 Uiso 1 1 calc R U . . .
C35 C 0.81440(10) 0.00489(15) 0.1438(2) 0.0687(5) Uani 1 1 d . . . . .
H35 H 0.767833 0.013419 0.136800 0.082 Uiso 1 1 calc R U . . .
C36 C 0.84253(12) -0.05293(15) 0.0595(2) 0.0739(6) Uani 1 1 d . . . . .
H36 H 0.815164 -0.083056 -0.005933 0.089 Uiso 1 1 calc R U . . .
C37 C 0.91123(12) -0.06660(15) 0.0712(2) 0.0765(6) Uani 1 1 d . . . . .
H37 H 0.930111 -0.105935 0.013334 0.092 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C22 O2 C23 119.73(12) . . ?
C1 N2 C2 106.82(12) . . ?
C1 N2 C14 130.87(12) . . ?
C2 N2 C14 122.26(13) . . ?
C13 O1 H1 109.5 . . ?
C1 N1 C7 106.60(13) . . ?
C26 N4 C27 106.94(12) . . ?
C26 N4 C19 130.68(13) . . ?
C27 N4 C19 122.38(14) . . ?
C26 N3 C32 106.75(13) . . ?
C38 O3 H3 109.5 . . ?
C17 C22 C21 120.63(14) . . ?
C17 C22 O2 116.00(14) . . ?
C21 C22 O2 123.25(14) . . ?
C16 C23 C24 121.18(14) . . ?
C16 C23 O2 116.59(14) . . ?
C24 C23 O2 122.10(13) . . ?
C3 C2 C7 122.76(14) . . ?
C3 C2 N2 131.26(14) . . ?
C7 C2 N2 105.97(13) . . ?
C25 C14 C15 120.55(14) . . ?
C25 C14 N2 119.75(14) . . ?
C15 C14 N2 119.66(13) . . ?
N1 C7 C2 109.37(13) . . ?
N1 C7 C6 130.77(15) . . ?
C2 C7 C6 119.86(15) . . ?
N1 C1 N2 111.23(13) . . ?
N1 C1 C8 121.53(14) . . ?
N2 C1 C8 127.22(13) . . ?
C22 C17 C18 119.60(15) . . ?
C22 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C23 C16 C15 119.60(15) . . ?
C23 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C15 C14 119.59(14) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C18 C19 C20 120.37(14) . . ?
C18 C19 N4 119.63(13) . . ?
C20 C19 N4 119.97(14) . . ?
N3 C26 N4 111.23(14) . . ?
N3 C26 C33 121.26(14) . . ?
N4 C26 C33 127.51(13) . . ?
C24 C25 C14 119.99(15) . . ?
C24 C25 H25 120.0 . . ?
C14 C25 H25 120.0 . . ?
C28 C27 C32 122.38(15) . . ?
C28 C27 N4 131.59(15) . . ?
C32 C27 N4 106.02(14) . . ?
C31 C32 C27 120.27(16) . . ?
C31 C32 N3 130.65(15) . . ?
C27 C32 N3 109.06(13) . . ?
C34 C33 C38 117.42(16) . . ?
C34 C33 C26 124.03(16) . . ?
C38 C33 C26 118.54(15) . . ?
C9 C8 C13 117.20(15) . . ?
C9 C8 C1 123.89(16) . . ?
C13 C8 C1 118.90(14) . . ?
C25 C24 C23 119.00(14) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C19 C18 C17 119.93(14) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C22 C21 C20 119.68(15) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C4 C3 C2 116.32(16) . . ?
C4 C3 H3A 121.8 . . ?
C2 C3 H3A 121.8 . . ?
C19 C20 C21 119.73(15) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C5 C6 C7 117.84(16) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
O1 C13 C12 117.07(17) . . ?
O1 C13 C8 123.19(15) . . ?
C12 C13 C8 119.73(17) . . ?
C10 C9 C8 121.83(18) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C30 C31 C32 117.91(16) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C6 C5 C4 121.58(15) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C3 C4 C5 121.62(16) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C29 C28 C27 116.19(16) . . ?
C29 C28 H28 121.9 . . ?
C27 C28 H28 121.9 . . ?
C31 C30 C29 121.87(16) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
O3 C38 C37 116.84(18) . . ?
O3 C38 C33 123.39(17) . . ?
C37 C38 C33 119.77(18) . . ?
C9 C10 C11 119.94(18) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C12 C13 121.10(19) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C11 C10 120.21(17) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C28 C29 C30 121.35(17) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C35 C34 C33 122.33(18) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C36 C35 C34 119.71(19) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.02(19) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.7(2) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
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
O2 C22 1.3864(18) . ?
O2 C23 1.3933(18) . ?
N2 C1 1.379(2) . ?
N2 C2 1.3889(19) . ?
N2 C14 1.4412(19) . ?
O1 C13 1.350(2) . ?
O1 H1 0.8200 . ?
N1 C1 1.3214(19) . ?
N1 C7 1.385(2) . ?
N4 C26 1.378(2) . ?
N4 C27 1.3924(19) . ?
N4 C19 1.4376(19) . ?
N3 C26 1.3221(19) . ?
N3 C32 1.390(2) . ?
O3 C38 1.347(2) . ?
O3 H3 0.8200 . ?
C22 C17 1.377(2) . ?
C22 C21 1.381(2) . ?
C23 C16 1.375(2) . ?
C23 C24 1.384(2) . ?
C2 C3 1.386(2) . ?
C2 C7 1.387(2) . ?
C14 C25 1.381(2) . ?
C14 C15 1.381(2) . ?
C7 C6 1.390(2) . ?
C1 C8 1.464(2) . ?
C17 C18 1.381(2) . ?
C17 H17 0.9300 . ?
C16 C15 1.380(2) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C19 C18 1.379(2) . ?
C19 C20 1.380(2) . ?
C26 C33 1.477(2) . ?
C25 C24 1.379(2) . ?
C25 H25 0.9300 . ?
C27 C28 1.389(2) . ?
C27 C32 1.389(2) . ?
C32 C31 1.379(2) . ?
C33 C34 1.391(2) . ?
C33 C38 1.399(2) . ?
C8 C9 1.402(2) . ?
C8 C13 1.410(2) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C21 C20 1.381(2) . ?
C21 H21 0.9300 . ?
C3 C4 1.377(2) . ?
C3 H3A 0.9300 . ?
C20 H20 0.9300 . ?
C6 C5 1.370(3) . ?
C6 H6 0.9300 . ?
C13 C12 1.394(2) . ?
C9 C10 1.373(2) . ?
C9 H9 0.9300 . ?
C31 C30 1.366(3) . ?
C31 H31 0.9300 . ?
C5 C4 1.390(3) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9300 . ?
C30 C29 1.387(3) . ?
C30 H30 0.9300 . ?
C38 C37 1.396(3) . ?
C10 C11 1.373(3) . ?
C10 H10 0.9300 . ?
C12 C11 1.361(3) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C34 C35 1.371(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
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
C23 O2 C22 C17 -152.29(14) . . . . ?
C23 O2 C22 C21 31.6(2) . . . . ?
C22 O2 C23 C16 -137.44(15) . . . . ?
C22 O2 C23 C24 46.6(2) . . . . ?
C1 N2 C2 C3 178.62(17) . . . . ?
C14 N2 C2 C3 -3.6(3) . . . . ?
C1 N2 C2 C7 -0.75(16) . . . . ?
C14 N2 C2 C7 177.03(13) . . . . ?
C1 N2 C14 C25 -93.9(2) . . . . ?
C2 N2 C14 C25 88.88(19) . . . . ?
C1 N2 C14 C15 88.3(2) . . . . ?
C2 N2 C14 C15 -88.88(18) . . . . ?
C1 N1 C7 C2 -0.42(17) . . . . ?
C1 N1 C7 C6 179.84(17) . . . . ?
C3 C2 C7 N1 -178.70(15) . . . . ?
N2 C2 C7 N1 0.73(17) . . . . ?
C3 C2 C7 C6 1.1(2) . . . . ?
N2 C2 C7 C6 -179.50(14) . . . . ?
C7 N1 C1 N2 -0.07(18) . . . . ?
C7 N1 C1 C8 178.54(14) . . . . ?
C2 N2 C1 N1 0.52(17) . . . . ?
C14 N2 C1 N1 -176.99(14) . . . . ?
C2 N2 C1 C8 -177.99(15) . . . . ?
C14 N2 C1 C8 4.5(3) . . . . ?
C21 C22 C17 C18 -1.8(2) . . . . ?
O2 C22 C17 C18 -177.95(14) . . . . ?
C24 C23 C16 C15 -2.0(2) . . . . ?
O2 C23 C16 C15 -178.05(14) . . . . ?
C23 C16 C15 C14 0.3(2) . . . . ?
C25 C14 C15 C16 2.3(2) . . . . ?
N2 C14 C15 C16 -179.98(14) . . . . ?
C26 N4 C19 C18 90.9(2) . . . . ?
C27 N4 C19 C18 -88.07(19) . . . . ?
C26 N4 C19 C20 -90.9(2) . . . . ?
C27 N4 C19 C20 90.07(19) . . . . ?
C32 N3 C26 N4 0.09(17) . . . . ?
C32 N3 C26 C33 179.33(14) . . . . ?
C27 N4 C26 N3 -0.27(17) . . . . ?
C19 N4 C26 N3 -179.39(14) . . . . ?
C27 N4 C26 C33 -179.45(15) . . . . ?
C19 N4 C26 C33 1.4(3) . . . . ?
C15 C14 C25 C24 -3.1(2) . . . . ?
N2 C14 C25 C24 179.15(14) . . . . ?
C26 N4 C27 C28 -179.71(17) . . . . ?
C19 N4 C27 C28 -0.5(3) . . . . ?
C26 N4 C27 C32 0.33(16) . . . . ?
C19 N4 C27 C32 179.54(13) . . . . ?
C28 C27 C32 C31 -1.1(2) . . . . ?
N4 C27 C32 C31 178.84(14) . . . . ?
C28 C27 C32 N3 179.75(15) . . . . ?
N4 C27 C32 N3 -0.28(17) . . . . ?
C26 N3 C32 C31 -178.88(16) . . . . ?
C26 N3 C32 C27 0.12(17) . . . . ?
N3 C26 C33 C34 177.98(15) . . . . ?
N4 C26 C33 C34 -2.9(3) . . . . ?
N3 C26 C33 C38 -0.9(2) . . . . ?
N4 C26 C33 C38 178.23(15) . . . . ?
N1 C1 C8 C9 179.85(16) . . . . ?
N2 C1 C8 C9 -1.8(3) . . . . ?
N1 C1 C8 C13 -1.6(2) . . . . ?
N2 C1 C8 C13 176.77(15) . . . . ?
C14 C25 C24 C23 1.4(3) . . . . ?
C16 C23 C24 C25 1.2(2) . . . . ?
O2 C23 C24 C25 177.00(15) . . . . ?
C20 C19 C18 C17 2.0(2) . . . . ?
N4 C19 C18 C17 -179.82(15) . . . . ?
C22 C17 C18 C19 0.0(2) . . . . ?
C17 C22 C21 C20 1.6(3) . . . . ?
O2 C22 C21 C20 177.46(15) . . . . ?
C7 C2 C3 C4 -0.7(2) . . . . ?
N2 C2 C3 C4 180.00(16) . . . . ?
C18 C19 C20 C21 -2.2(3) . . . . ?
N4 C19 C20 C21 179.63(16) . . . . ?
C22 C21 C20 C19 0.4(3) . . . . ?
N1 C7 C6 C5 179.38(16) . . . . ?
C2 C7 C6 C5 -0.3(2) . . . . ?
C9 C8 C13 O1 -178.33(16) . . . . ?
C1 C8 C13 O1 3.0(2) . . . . ?
C9 C8 C13 C12 0.6(2) . . . . ?
C1 C8 C13 C12 -178.09(15) . . . . ?
C13 C8 C9 C10 -0.1(3) . . . . ?
C1 C8 C9 C10 178.45(17) . . . . ?
C27 C32 C31 C30 0.8(2) . . . . ?
N3 C32 C31 C30 179.66(16) . . . . ?
C7 C6 C5 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
C32 C27 C28 C29 0.4(3) . . . . ?
N4 C27 C28 C29 -179.52(16) . . . . ?
C32 C31 C30 C29 0.2(3) . . . . ?
C34 C33 C38 O3 -178.58(18) . . . . ?
C26 C33 C38 O3 0.4(3) . . . . ?
C34 C33 C38 C37 0.9(3) . . . . ?
C26 C33 C38 C37 179.87(17) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
O1 C13 C12 C11 178.54(17) . . . . ?
C8 C13 C12 C11 -0.4(3) . . . . ?
C13 C12 C11 C10 -0.2(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C31 C30 C29 C28 -0.9(3) . . . . ?
C38 C33 C34 C35 0.2(3) . . . . ?
C26 C33 C34 C35 -178.63(16) . . . . ?
C33 C34 C35 C36 -1.2(3) . . . . ?
C34 C35 C36 C37 1.0(3) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
O3 C38 C37 C36 178.39(19) . . . . ?
C33 C38 C37 C36 -1.1(3) . . . . ?
