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#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126108.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_7126108
loop_
_publ_author_name
'Chai, Danyang'
'Zeng, Xuan'
'Su, Xiaoxuan'
'Zhou, Changjiang'
'Zou, Yang'
'Zhong, Cheng'
'Gong, Shaolong'
'Yang, Chuluo'
_publ_section_title
;
 A simple and effective strategy to lock the quasi-equatorial conformation
 of acridine by H-H repulsion for highly efficient thermally activated
 delayed fluorescence emitters.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2308
_journal_page_last               2311
_journal_paper_doi               10.1039/c9cc09769d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C46 H38 N4'
_chemical_formula_sum            'C46 H38 N4'
_chemical_formula_weight         646.80
_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
;
2019-12-03 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.269(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5463(13)
_cell_length_b                   7.4089(5)
_cell_length_c                   22.2178(14)
_cell_measurement_reflns_used    4027
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      65.22
_cell_measurement_theta_min      4.04
_cell_volume                     3503.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31108
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_min         4.038
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0011(2)
_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   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0629
_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)+(0.1088P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.2062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3273
_reflns_number_total             6371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09769d2.cif
_cod_data_source_block           634
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126108
_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   0.936
_shelx_estimated_absorpt_t_max   0.957
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
N1 N 0.43873(11) -0.0730(3) 0.63145(12) 0.0744(6) Uani 1 1 d . . . . .
H1A H 0.452286 -0.156603 0.659495 0.089 Uiso 1 1 calc R U . . .
N2 N 0.65309(11) 0.1574(3) 0.68555(12) 0.0700(6) Uani 1 1 d . . . . .
N3 N 0.83619(13) 0.6355(5) 0.58064(18) 0.1004(10) Uani 1 1 d . . . . .
N4 N 0.89619(14) 0.9075(5) 0.5998(2) 0.1079(11) Uani 1 1 d . . . . .
C1 C 0.27235(16) -0.1976(5) 0.57942(18) 0.0857(9) Uani 1 1 d . . . . .
H1B H 0.246716 -0.281974 0.589753 0.103 Uiso 1 1 calc R U . . .
C2 C 0.24670(16) -0.0757(5) 0.53148(18) 0.0895(9) Uani 1 1 d . . . . .
H2A H 0.203910 -0.078056 0.508702 0.107 Uiso 1 1 calc R U . . .
C3 C 0.28533(15) 0.0509(5) 0.51743(16) 0.0823(8) Uani 1 1 d . . . . .
H3B H 0.267540 0.134575 0.485337 0.099 Uiso 1 1 calc R U . . .
C4 C 0.34986(13) 0.0578(4) 0.54951(13) 0.0662(7) Uani 1 1 d . . . . .
C5 C 0.39148(14) 0.1965(4) 0.53319(13) 0.0683(7) Uani 1 1 d . . . . .
C6 C 0.45994(13) 0.1825(3) 0.57650(12) 0.0620(6) Uani 1 1 d . . . . .
C7 C 0.50370(14) 0.3040(4) 0.56931(14) 0.0735(7) Uani 1 1 d . . . . .
H7A H 0.489973 0.395038 0.539072 0.088 Uiso 1 1 calc R U . . .
C8 C 0.56603(14) 0.2969(4) 0.60442(15) 0.0728(7) Uani 1 1 d . . . . .
H8A H 0.593680 0.381194 0.597561 0.087 Uiso 1 1 calc R U . . .
C9 C 0.58839(12) 0.1623(3) 0.65087(13) 0.0612(6) Uani 1 1 d . . . . .
C10 C 0.67867(13) 0.0363(4) 0.73558(13) 0.0655(7) Uani 1 1 d . . . . .
C11 C 0.74263(15) 0.0419(4) 0.77114(16) 0.0811(8) Uani 1 1 d . . . . .
H11A H 0.768415 0.126848 0.761365 0.097 Uiso 1 1 calc R U . . .
C12 C 0.76775(16) -0.0772(5) 0.82042(17) 0.0900(10) Uani 1 1 d . . . . .
H12A H 0.810357 -0.071605 0.843791 0.108 Uiso 1 1 calc R U . . .
C13 C 0.73081(16) -0.2036(5) 0.83547(16) 0.0875(9) Uani 1 1 d . . . . .
H13A H 0.748108 -0.284813 0.868557 0.105 Uiso 1 1 calc R U . . .
C14 C 0.66802(15) -0.2093(4) 0.80124(14) 0.0772(8) Uani 1 1 d . . . . .
H14A H 0.642968 -0.294482 0.812084 0.093 Uiso 1 1 calc R U . . .
C15 C 0.64007(13) -0.0912(4) 0.75034(13) 0.0637(6) Uani 1 1 d . . . . .
C16 C 0.57004(12) -0.1107(3) 0.71287(12) 0.0605(6) Uani 1 1 d . . . . .
C17 C 0.54673(12) 0.0370(3) 0.66208(12) 0.0582(6) Uani 1 1 d . . . . .
C18 C 0.48249(12) 0.0492(3) 0.62341(12) 0.0589(6) Uani 1 1 d . . . . .
C19 C 0.37489(13) -0.0697(4) 0.59752(14) 0.0651(7) Uani 1 1 d . . . . .
C20 C 0.33584(14) -0.1959(4) 0.61233(17) 0.0792(8) Uani 1 1 d . . . . .
H20A H 0.352860 -0.279370 0.644697 0.095 Uiso 1 1 calc R U . . .
C21 C 0.36645(17) 0.3882(4) 0.53956(19) 0.0913(10) Uani 1 1 d . . . . .
H21A H 0.392655 0.476845 0.529273 0.137 Uiso 1 1 calc R U . . .
H21B H 0.324188 0.399985 0.510827 0.137 Uiso 1 1 calc R U . . .
H21C H 0.367025 0.406433 0.582532 0.137 Uiso 1 1 calc R U . . .
C22 C 0.3892(2) 0.1677(6) 0.46374(15) 0.1009(11) Uani 1 1 d . . . . .
H22A H 0.415494 0.255320 0.453116 0.151 Uiso 1 1 calc R U . . .
H22B H 0.403859 0.048539 0.459201 0.151 Uiso 1 1 calc R U . . .
H22C H 0.346721 0.181409 0.435649 0.151 Uiso 1 1 calc R U . . .
C23 C 0.56221(14) -0.2987(4) 0.67990(14) 0.0696(7) Uani 1 1 d . . . . .
H23A H 0.518787 -0.317867 0.655570 0.104 Uiso 1 1 calc R U . . .
H23B H 0.586929 -0.303066 0.652059 0.104 Uiso 1 1 calc R U . . .
H23C H 0.576095 -0.391217 0.711730 0.104 Uiso 1 1 calc R U . . .
C24 C 0.53557(15) -0.1006(4) 0.76297(14) 0.0728(7) Uani 1 1 d . . . . .
H24A H 0.491125 -0.112254 0.741851 0.109 Uiso 1 1 calc R U . . .
H24B H 0.549982 -0.196687 0.793295 0.109 Uiso 1 1 calc R U . . .
H24C H 0.544345 0.013323 0.784692 0.109 Uiso 1 1 calc R U . . .
C25 C 0.69406(13) 0.2871(4) 0.67123(15) 0.0692(7) Uani 1 1 d . . . . .
C26 C 0.71006(15) 0.4427(4) 0.70630(17) 0.0783(8) Uani 1 1 d . . . . .
H26A H 0.694550 0.464020 0.739586 0.094 Uiso 1 1 calc R U . . .
C27 C 0.74897(16) 0.5675(4) 0.69251(19) 0.0849(9) Uani 1 1 d . . . . .
H27A H 0.759272 0.672945 0.716405 0.102 Uiso 1 1 calc R U . . .
C28 C 0.77306(14) 0.5376(4) 0.64322(17) 0.0772(8) Uani 1 1 d . . . . .
C29 C 0.75655(16) 0.3806(5) 0.60851(17) 0.0846(9) Uani 1 1 d . . . . .
H29A H 0.771795 0.359080 0.575050 0.102 Uiso 1 1 calc R U . . .
C30 C 0.71789(16) 0.2547(5) 0.62235(17) 0.0820(8) Uani 1 1 d . . . . .
H30A H 0.707880 0.148460 0.598894 0.098 Uiso 1 1 calc R U . . .
C31 C 0.81571(15) 0.6738(5) 0.62924(19) 0.0871(10) Uani 1 1 d . . . . .
C32 C 0.83462(15) 0.8256(5) 0.6630(2) 0.0940(11) Uani 1 1 d . . . . .
H32A H 0.819918 0.851448 0.696542 0.113 Uiso 1 1 calc R U . . .
C33 C 0.87528(15) 0.9440(6) 0.6491(2) 0.1024(13) Uani 1 1 d . . . . .
C34 C 0.87618(16) 0.7553(7) 0.5676(2) 0.1039(13) Uani 1 1 d . . . . .
C35 C 0.89933(17) 0.7125(8) 0.5149(3) 0.1151(14) Uani 1 1 d . . . . .
C36 C 0.9249(2) 0.8449(10) 0.4869(3) 0.158(2) Uani 1 1 d . . . . .
H36A H 0.926787 0.964325 0.500289 0.189 Uiso 1 1 calc R U . . .
C37 C 0.9479(3) 0.7939(15) 0.4378(4) 0.180(3) Uani 1 1 d . . . . .
H37A H 0.965389 0.882312 0.419150 0.217 Uiso 1 1 calc R U . . .
C38 C 0.9456(3) 0.6192(17) 0.4159(3) 0.179(4) Uani 1 1 d . . . . .
H38A H 0.961261 0.587318 0.383514 0.215 Uiso 1 1 calc R U . . .
C39 C 0.9190(3) 0.4958(12) 0.4449(3) 0.156(2) Uani 1 1 d . . . . .
H39A H 0.916210 0.376201 0.431530 0.187 Uiso 1 1 calc R U . . .
C40 C 0.8964(2) 0.5408(10) 0.4925(2) 0.1332(18) Uani 1 1 d . . . . .
H40A H 0.878318 0.451558 0.510317 0.160 Uiso 1 1 calc R U . . .
C41 C 0.89869(15) 1.1109(6) 0.6861(2) 0.1027(13) Uani 1 1 d . . . . .
C42 C 0.92394(17) 1.2489(6) 0.6597(3) 0.1161(15) Uani 1 1 d . . . . .
H42A H 0.926360 1.236822 0.618908 0.139 Uiso 1 1 calc R U . . .
C43 C 0.94535(19) 1.4037(8) 0.6945(4) 0.1322(19) Uani 1 1 d . . . . .
H43A H 0.962037 1.495622 0.676497 0.159 Uiso 1 1 calc R U . . .
C44 C 0.9428(2) 1.4261(9) 0.7547(4) 0.146(2) Uani 1 1 d . . . . .
H44A H 0.957727 1.531610 0.777297 0.175 Uiso 1 1 calc R U . . .
C45 C 0.9182(3) 1.2925(9) 0.7810(3) 0.154(2) Uani 1 1 d . . . . .
H45A H 0.916073 1.306159 0.821859 0.185 Uiso 1 1 calc R U . . .
C46 C 0.8964(2) 1.1370(8) 0.7472(3) 0.1321(18) Uani 1 1 d . . . . .
H46A H 0.879609 1.046661 0.765811 0.159 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 0.0181 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'
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
C19 N1 C18 124.8(2) . . ?
C19 N1 H1A 117.6 . . ?
C18 N1 H1A 117.6 . . ?
C10 N2 C9 122.3(2) . . ?
C10 N2 C25 118.6(2) . . ?
C9 N2 C25 119.1(2) . . ?
C31 N3 C34 117.5(4) . . ?
C34 N4 C33 117.2(3) . . ?
C2 C1 C20 120.3(3) . . ?
C2 C1 H1B 119.8 . . ?
C20 C1 H1B 119.8 . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 122.5(3) . . ?
C2 C3 H3B 118.7 . . ?
C4 C3 H3B 118.7 . . ?
C3 C4 C19 117.1(3) . . ?
C3 C4 C5 121.8(3) . . ?
C19 C4 C5 121.0(3) . . ?
C4 C5 C6 112.3(2) . . ?
C4 C5 C22 109.1(3) . . ?
C6 C5 C22 108.3(3) . . ?
C4 C5 C21 109.1(2) . . ?
C6 C5 C21 109.1(2) . . ?
C22 C5 C21 108.9(3) . . ?
C7 C6 C18 116.5(2) . . ?
C7 C6 C5 119.6(2) . . ?
C18 C6 C5 123.9(2) . . ?
C8 C7 C6 123.2(3) . . ?
C8 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C17 C9 C8 120.2(2) . . ?
C17 C9 N2 121.3(2) . . ?
C8 C9 N2 118.5(2) . . ?
C15 C10 N2 119.8(3) . . ?
C15 C10 C11 119.6(3) . . ?
N2 C10 C11 120.6(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C13 C14 C15 122.4(3) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C10 C15 C14 117.6(3) . . ?
C10 C15 C16 123.2(2) . . ?
C14 C15 C16 119.2(3) . . ?
C15 C16 C17 112.0(2) . . ?
C15 C16 C24 106.0(2) . . ?
C17 C16 C24 111.2(2) . . ?
C15 C16 C23 106.1(2) . . ?
C17 C16 C23 109.5(2) . . ?
C24 C16 C23 112.0(2) . . ?
C9 C17 C18 117.4(2) . . ?
C9 C17 C16 121.1(2) . . ?
C18 C17 C16 121.5(2) . . ?
N1 C18 C6 117.0(2) . . ?
N1 C18 C17 120.3(2) . . ?
C6 C18 C17 122.7(2) . . ?
N1 C19 C20 118.8(3) . . ?
N1 C19 C4 120.8(2) . . ?
C20 C19 C4 120.4(3) . . ?
C1 C20 C19 120.5(3) . . ?
C1 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.7(3) . . ?
C26 C25 N2 120.2(3) . . ?
C30 C25 N2 120.1(3) . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C29 C28 C27 118.2(3) . . ?
C29 C28 C31 121.8(3) . . ?
C27 C28 C31 120.0(3) . . ?
C28 C29 C30 121.3(3) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C29 C30 C25 119.7(3) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
N3 C31 C32 119.9(3) . . ?
N3 C31 C28 116.2(4) . . ?
C32 C31 C28 123.9(4) . . ?
C31 C32 C33 121.4(4) . . ?
C31 C32 H32A 119.3 . . ?
C33 C32 H32A 119.3 . . ?
N4 C33 C32 119.3(5) . . ?
N4 C33 C41 117.4(3) . . ?
C32 C33 C41 123.3(4) . . ?
N4 C34 N3 124.6(4) . . ?
N4 C34 C35 117.7(4) . . ?
N3 C34 C35 117.6(5) . . ?
C40 C35 C36 118.5(6) . . ?
C40 C35 C34 120.5(5) . . ?
C36 C35 C34 121.1(6) . . ?
C35 C36 C37 118.2(7) . . ?
C35 C36 H36A 120.9 . . ?
C37 C36 H36A 120.9 . . ?
C38 C37 C36 123.1(7) . . ?
C38 C37 H37A 118.4 . . ?
C36 C37 H37A 118.4 . . ?
C39 C38 C37 115.6(7) . . ?
C39 C38 H38A 122.2 . . ?
C37 C38 H38A 122.2 . . ?
C40 C39 C38 122.6(8) . . ?
C40 C39 H39A 118.7 . . ?
C38 C39 H39A 118.7 . . ?
C39 C40 C35 121.9(7) . . ?
C39 C40 H40A 119.0 . . ?
C35 C40 H40A 119.0 . . ?
C42 C41 C46 117.5(5) . . ?
C42 C41 C33 120.0(5) . . ?
C46 C41 C33 122.5(4) . . ?
C43 C42 C41 119.5(5) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C44 C43 C42 122.0(5) . . ?
C44 C43 H43A 119.0 . . ?
C42 C43 H43A 119.0 . . ?
C45 C44 C43 119.2(6) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 119.9(7) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 121.9(5) . . ?
C45 C46 H46A 119.0 . . ?
C41 C46 H46A 119.0 . . ?
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
N1 C19 1.387(4) . ?
N1 C18 1.393(3) . ?
N1 H1A 0.8600 . ?
N2 C10 1.396(4) . ?
N2 C9 1.407(4) . ?
N2 C25 1.440(4) . ?
N3 C31 1.337(5) . ?
N3 C34 1.362(5) . ?
N4 C34 1.331(6) . ?
N4 C33 1.354(6) . ?
C1 C2 1.370(5) . ?
C1 C20 1.376(5) . ?
C1 H1B 0.9300 . ?
C2 C3 1.384(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(4) . ?
C3 H3B 0.9300 . ?
C4 C19 1.397(4) . ?
C4 C5 1.514(4) . ?
C5 C6 1.529(4) . ?
C5 C22 1.541(4) . ?
C5 C21 1.552(4) . ?
C6 C7 1.383(4) . ?
C6 C18 1.404(4) . ?
C7 C8 1.365(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.403(4) . ?
C8 H8A 0.9300 . ?
C9 C17 1.400(4) . ?
C10 C15 1.395(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.374(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.366(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.369(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.404(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.530(4) . ?
C16 C17 1.535(4) . ?
C16 C24 1.556(4) . ?
C16 C23 1.557(4) . ?
C17 C18 1.422(4) . ?
C19 C20 1.396(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.371(4) . ?
C25 C30 1.382(4) . ?
C26 C27 1.377(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.391(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.377(5) . ?
C28 C31 1.496(4) . ?
C29 C30 1.379(5) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.341(6) . ?
C32 C33 1.376(5) . ?
C32 H32A 0.9300 . ?
C33 C41 1.482(7) . ?
C34 C35 1.466(7) . ?
C35 C40 1.359(8) . ?
C35 C36 1.384(7) . ?
C36 C37 1.406(10) . ?
C36 H36A 0.9300 . ?
C37 C38 1.378(11) . ?
C37 H37A 0.9300 . ?
C38 C39 1.367(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.359(8) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.390(5) . ?
C41 C46 1.390(7) . ?
C42 C43 1.378(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.367(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.359(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.374(8) . ?
C45 H45A 0.9300 . ?
C46 H46A 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
C20 C1 C2 C3 -1.1(5) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C19 -0.2(5) . . . . ?
C2 C3 C4 C5 179.6(3) . . . . ?
C3 C4 C5 C6 177.7(3) . . . . ?
C19 C4 C5 C6 -2.6(4) . . . . ?
C3 C4 C5 C22 -62.2(4) . . . . ?
C19 C4 C5 C22 117.5(3) . . . . ?
C3 C4 C5 C21 56.7(4) . . . . ?
C19 C4 C5 C21 -123.6(3) . . . . ?
C4 C5 C6 C7 -177.7(2) . . . . ?
C22 C5 C6 C7 61.8(4) . . . . ?
C21 C5 C6 C7 -56.7(3) . . . . ?
C4 C5 C6 C18 3.7(4) . . . . ?
C22 C5 C6 C18 -116.8(3) . . . . ?
C21 C5 C6 C18 124.8(3) . . . . ?
C18 C6 C7 C8 1.1(4) . . . . ?
C5 C6 C7 C8 -177.6(3) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C7 C8 C9 C17 -1.1(4) . . . . ?
C7 C8 C9 N2 179.1(3) . . . . ?
C10 N2 C9 C17 -4.4(4) . . . . ?
C25 N2 C9 C17 178.7(2) . . . . ?
C10 N2 C9 C8 175.4(3) . . . . ?
C25 N2 C9 C8 -1.4(4) . . . . ?
C9 N2 C10 C15 3.3(4) . . . . ?
C25 N2 C10 C15 -179.8(2) . . . . ?
C9 N2 C10 C11 -176.6(3) . . . . ?
C25 N2 C10 C11 0.3(4) . . . . ?
C15 C10 C11 C12 0.0(5) . . . . ?
N2 C10 C11 C12 179.9(3) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
N2 C10 C15 C14 -179.7(3) . . . . ?
C11 C10 C15 C14 0.1(4) . . . . ?
N2 C10 C15 C16 1.9(4) . . . . ?
C11 C10 C15 C16 -178.2(3) . . . . ?
C13 C14 C15 C10 -0.6(4) . . . . ?
C13 C14 C15 C16 177.8(3) . . . . ?
C10 C15 C16 C17 -5.5(3) . . . . ?
C14 C15 C16 C17 176.2(2) . . . . ?
C10 C15 C16 C24 -126.9(3) . . . . ?
C14 C15 C16 C24 54.8(3) . . . . ?
C10 C15 C16 C23 113.9(3) . . . . ?
C14 C15 C16 C23 -64.4(3) . . . . ?
C8 C9 C17 C18 2.0(4) . . . . ?
N2 C9 C17 C18 -178.2(2) . . . . ?
C8 C9 C17 C16 -179.7(2) . . . . ?
N2 C9 C17 C16 0.1(4) . . . . ?
C15 C16 C17 C9 4.4(3) . . . . ?
C24 C16 C17 C9 122.7(3) . . . . ?
C23 C16 C17 C9 -113.0(3) . . . . ?
C15 C16 C17 C18 -177.4(2) . . . . ?
C24 C16 C17 C18 -59.0(3) . . . . ?
C23 C16 C17 C18 65.2(3) . . . . ?
C19 N1 C18 C6 -1.4(4) . . . . ?
C19 N1 C18 C17 178.1(3) . . . . ?
C7 C6 C18 N1 179.5(2) . . . . ?
C5 C6 C18 N1 -1.9(4) . . . . ?
C7 C6 C18 C17 0.0(4) . . . . ?
C5 C6 C18 C17 178.6(2) . . . . ?
C9 C17 C18 N1 179.0(2) . . . . ?
C16 C17 C18 N1 0.7(4) . . . . ?
C9 C17 C18 C6 -1.5(4) . . . . ?
C16 C17 C18 C6 -179.8(2) . . . . ?
C18 N1 C19 C20 -177.3(3) . . . . ?
C18 N1 C19 C4 2.5(4) . . . . ?
C3 C4 C19 N1 179.5(3) . . . . ?
C5 C4 C19 N1 -0.2(4) . . . . ?
C3 C4 C19 C20 -0.7(4) . . . . ?
C5 C4 C19 C20 179.5(3) . . . . ?
C2 C1 C20 C19 0.2(5) . . . . ?
N1 C19 C20 C1 -179.5(3) . . . . ?
C4 C19 C20 C1 0.7(5) . . . . ?
C10 N2 C25 C26 -81.3(3) . . . . ?
C9 N2 C25 C26 95.7(4) . . . . ?
C10 N2 C25 C30 98.2(4) . . . . ?
C9 N2 C25 C30 -84.8(3) . . . . ?
C30 C25 C26 C27 0.9(5) . . . . ?
N2 C25 C26 C27 -179.7(3) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C26 C27 C28 C31 -179.5(3) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C31 C28 C29 C30 179.1(3) . . . . ?
C28 C29 C30 C25 1.2(5) . . . . ?
C26 C25 C30 C29 -1.2(5) . . . . ?
N2 C25 C30 C29 179.3(3) . . . . ?
C34 N3 C31 C32 0.1(5) . . . . ?
C34 N3 C31 C28 -178.7(3) . . . . ?
C29 C28 C31 N3 0.8(5) . . . . ?
C27 C28 C31 N3 -179.3(3) . . . . ?
C29 C28 C31 C32 -177.8(3) . . . . ?
C27 C28 C31 C32 2.1(5) . . . . ?
N3 C31 C32 C33 -0.4(5) . . . . ?
C28 C31 C32 C33 178.2(3) . . . . ?
C34 N4 C33 C32 -0.6(5) . . . . ?
C34 N4 C33 C41 178.5(3) . . . . ?
C31 C32 C33 N4 0.7(5) . . . . ?
C31 C32 C33 C41 -178.4(3) . . . . ?
C33 N4 C34 N3 0.4(5) . . . . ?
C33 N4 C34 C35 -178.9(3) . . . . ?
C31 N3 C34 N4 -0.1(5) . . . . ?
C31 N3 C34 C35 179.2(3) . . . . ?
N4 C34 C35 C40 160.7(4) . . . . ?
N3 C34 C35 C40 -18.7(6) . . . . ?
N4 C34 C35 C36 -19.1(6) . . . . ?
N3 C34 C35 C36 161.6(4) . . . . ?
C40 C35 C36 C37 -1.5(8) . . . . ?
C34 C35 C36 C37 178.2(5) . . . . ?
C35 C36 C37 C38 0.6(11) . . . . ?
C36 C37 C38 C39 0.4(11) . . . . ?
C37 C38 C39 C40 -0.4(10) . . . . ?
C38 C39 C40 C35 -0.6(8) . . . . ?
C36 C35 C40 C39 1.6(7) . . . . ?
C34 C35 C40 C39 -178.2(4) . . . . ?
N4 C33 C41 C42 19.7(5) . . . . ?
C32 C33 C41 C42 -161.1(3) . . . . ?
N4 C33 C41 C46 -160.5(4) . . . . ?
C32 C33 C41 C46 18.6(6) . . . . ?
C46 C41 C42 C43 0.0(6) . . . . ?
C33 C41 C42 C43 179.8(4) . . . . ?
C41 C42 C43 C44 0.2(7) . . . . ?
C42 C43 C44 C45 -0.3(8) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C44 C45 C46 C41 0.1(9) . . . . ?
C42 C41 C46 C45 -0.1(7) . . . . ?
C33 C41 C46 C45 -179.9(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351780
