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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/04/8000476.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_8000476
loop_
_publ_author_name
'Wang, Dan'
'Xie, Yufeng'
'Wu, Xinghui'
'Lei, Yunxiang'
'Zhou, Yunbing'
'Cai, Zhengxu'
'Liu, Miaochang'
'Wu, Huayue'
'Huang, Xiaobo'
'Dong, Yuping'
_publ_section_title
;
 Excitation-Dependent Triplet-Singlet Intensity from Organic Host-Guest
 Materials: Tunable Color, White-Light Emission, and Room-Temperature
 Phosphorescence.
;
_journal_issue                   7
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1814
_journal_page_last               1821
_journal_paper_doi               10.1021/acs.jpclett.1c00188
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C36 H32 N4 O'
_chemical_formula_weight         536.65
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.6650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3082(5)
_cell_length_b                   24.3551(10)
_cell_length_c                   11.4415(5)
_cell_measurement_reflns_used    8605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.760
_cell_measurement_theta_min      5.152
_cell_volume                     2863.6(2)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.576
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0114(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+0.8687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3689
_reflns_number_total             5320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c00188_si_004.cif
_cod_data_source_block           mo_dd20078_0m
_cod_depositor_comments
'Adding full bibliography for 8000474--8000477.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8000476
_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   0.989
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-4
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
O1 O 0.14388(13) 0.49339(6) 0.22452(13) 0.0503(4) Uani 1 1 d . . . . .
N1 N 0.23254(17) 0.53225(7) 0.61900(16) 0.0491(5) Uani 1 1 d . . . . .
N2 N 0.2607(2) 0.41015(10) 0.0584(2) 0.0818(7) Uani 1 1 d . . . . .
N3 N 0.11578(16) 0.56008(7) 0.40912(16) 0.0471(4) Uani 1 1 d . . . . .
N4 N 0.73468(16) 0.32141(7) 1.07609(16) 0.0493(5) Uani 1 1 d . . . . .
C1 C 0.3222(2) 0.50016(9) 0.71199(19) 0.0467(5) Uani 1 1 d . . . . .
C2 C 0.39421(19) 0.46085(8) 0.68541(18) 0.0406(5) Uani 1 1 d . . . . .
C3 C 0.37148(18) 0.45216(8) 0.55409(18) 0.0392(5) Uani 1 1 d . . . . .
C4 C 0.44230(19) 0.41243(8) 0.5192(2) 0.0442(5) Uani 1 1 d . . . . .
H4 H 0.5068 0.3926 0.5841 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4201(2) 0.40194(8) 0.3946(2) 0.0453(5) Uani 1 1 d . . . . .
C6 C 0.3167(2) 0.43050(8) 0.29704(19) 0.0437(5) Uani 1 1 d . . . . .
C7 C 0.24298(18) 0.46890(8) 0.32608(18) 0.0397(5) Uani 1 1 d . . . . .
C8 C 0.27255(18) 0.48332(8) 0.45567(18) 0.0394(5) Uani 1 1 d . . . . .
C9 C 0.20888(19) 0.52516(8) 0.49741(19) 0.0416(5) Uani 1 1 d . . . . .
C10 C 0.3392(3) 0.51418(11) 0.8462(2) 0.0682(7) Uani 1 1 d . . . . .
H10A H 0.4262 0.5271 0.8952 0.102 Uiso 1 1 calc R U . . .
H10B H 0.3239 0.4820 0.8865 0.102 Uiso 1 1 calc R U . . .
H10C H 0.2783 0.5423 0.8425 0.102 Uiso 1 1 calc R U . . .
C11 C 0.5003(2) 0.36103(10) 0.3603(2) 0.0635(7) Uani 1 1 d . . . . .
H11A H 0.4440 0.3385 0.2903 0.095 Uiso 1 1 calc R U . . .
H11B H 0.5478 0.3383 0.4335 0.095 Uiso 1 1 calc R U . . .
H11C H 0.5603 0.3802 0.3353 0.095 Uiso 1 1 calc R U . . .
C12 C 0.2848(2) 0.41956(9) 0.1635(2) 0.0544(6) Uani 1 1 d . . . . .
C13 C 0.0195(2) 0.46835(11) 0.1891(3) 0.0781(8) Uani 1 1 d . . . . .
H13A H -0.0435 0.4865 0.1145 0.117 Uiso 1 1 calc R U . . .
H13B H -0.0062 0.4715 0.2589 0.117 Uiso 1 1 calc R U . . .
H13C H 0.0244 0.4303 0.1700 0.117 Uiso 1 1 calc R U . . .
C14 C 0.1661(2) 0.59889(9) 0.3433(2) 0.0555(6) Uani 1 1 d . . . . .
H14A H 0.2257 0.5801 0.3157 0.067 Uiso 1 1 calc R U . . .
H14B H 0.2137 0.6279 0.4023 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0559(3) 0.62343(11) 0.2282(2) 0.0706(7) Uani 1 1 d . . . . .
H15A H 0.0904 0.6501 0.1877 0.085 Uiso 1 1 calc R U . . .
H15B H 0.0132 0.5947 0.1660 0.085 Uiso 1 1 calc R U . . .
C16 C -0.0414(3) 0.65077(11) 0.2667(3) 0.0849(9) Uani 1 1 d . . . . .
H16A H -0.1159 0.6625 0.1903 0.102 Uiso 1 1 calc R U . . .
H16B H -0.0025 0.6830 0.3180 0.102 Uiso 1 1 calc R U . . .
C17 C -0.0853(3) 0.61178(13) 0.3432(3) 0.0798(9) Uani 1 1 d . . . . .
H17A H -0.1357 0.5823 0.2876 0.096 Uiso 1 1 calc R U . . .
H17B H -0.1409 0.6312 0.3748 0.096 Uiso 1 1 calc R U . . .
C18 C 0.0297(2) 0.58762(12) 0.4559(2) 0.0728(8) Uani 1 1 d . . . . .
H18A H 0.0767 0.6166 0.5153 0.087 Uiso 1 1 calc R U . . .
H18B H -0.0008 0.5616 0.5013 0.087 Uiso 1 1 calc R U . . .
C19 C 0.48876(19) 0.42589(8) 0.79062(18) 0.0401(5) Uani 1 1 d . . . . .
C20 C 0.62320(19) 0.43224(8) 0.83132(19) 0.0433(5) Uani 1 1 d . . . . .
H20 H 0.6530 0.4594 0.7931 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7132(2) 0.39999(8) 0.92560(19) 0.0445(5) Uani 1 1 d . . . . .
H21 H 0.8020 0.4050 0.9509 0.053 Uiso 1 1 calc R U . . .
C22 C 0.66662(19) 0.35996(8) 0.98118(18) 0.0396(5) Uani 1 1 d . . . . .
C23 C 0.53290(19) 0.35341(8) 0.94580(18) 0.0392(5) Uani 1 1 d . . . . .
C24 C 0.44469(19) 0.38637(8) 0.85023(18) 0.0427(5) Uani 1 1 d . . . . .
H24 H 0.3559 0.3820 0.8261 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5186(2) 0.30868(8) 1.02293(19) 0.0444(5) Uani 1 1 d . . . . .
C26 C 0.6446(2) 0.29032(9) 1.1014(2) 0.0480(5) Uani 1 1 d . . . . .
C27 C 0.6653(3) 0.24629(10) 1.1848(2) 0.0620(7) Uani 1 1 d . . . . .
H27 H 0.7489 0.2338 1.2356 0.074 Uiso 1 1 calc R U . . .
C28 C 0.5579(3) 0.22189(10) 1.1896(2) 0.0698(7) Uani 1 1 d . . . . .
H28 H 0.5696 0.1925 1.2454 0.084 Uiso 1 1 calc R U . . .
C29 C 0.4330(3) 0.23966(10) 1.1141(2) 0.0674(7) Uani 1 1 d . . . . .
H29 H 0.3625 0.2223 1.1199 0.081 Uiso 1 1 calc R U . . .
C30 C 0.4121(2) 0.28294(9) 1.0302(2) 0.0564(6) Uani 1 1 d . . . . .
H30 H 0.3280 0.2948 0.9791 0.068 Uiso 1 1 calc R U . . .
C31 C 0.8719(2) 0.31412(9) 1.1348(2) 0.0508(6) Uani 1 1 d . . . . .
C32 C 0.9381(2) 0.30120(11) 1.0627(3) 0.0694(7) Uani 1 1 d . . . . .
H32 H 0.8932 0.2959 0.9745 0.083 Uiso 1 1 calc R U . . .
C33 C 1.0721(3) 0.29590(13) 1.1206(4) 0.0917(10) Uani 1 1 d . . . . .
H33 H 1.1174 0.2884 1.0707 0.110 Uiso 1 1 calc R U . . .
C34 C 1.1382(3) 0.30163(13) 1.2504(5) 0.1026(13) Uani 1 1 d . . . . .
H34 H 1.2282 0.2980 1.2892 0.123 Uiso 1 1 calc R U . . .
C35 C 1.0726(4) 0.31253(15) 1.3216(4) 0.1128(13) Uani 1 1 d . . . . .
H35 H 1.1173 0.3153 1.4104 0.135 Uiso 1 1 calc R U . . .
C36 C 0.9391(3) 0.31976(13) 1.2646(3) 0.0889(9) Uani 1 1 d . . . . .
H36 H 0.8950 0.3285 1.3150 0.107 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
C7 O1 C13 114.54(17) . . ?
C9 N1 C1 120.40(17) . . ?
C9 N3 C18 115.54(17) . . ?
C9 N3 C14 115.24(16) . . ?
C18 N3 C14 110.77(19) . . ?
C26 N4 C22 108.23(16) . . ?
C26 N4 C31 125.66(17) . . ?
C22 N4 C31 126.09(18) . . ?
N1 C1 C2 122.86(18) . . ?
N1 C1 C10 113.69(18) . . ?
C2 C1 C10 123.37(18) . . ?
C1 C2 C3 118.26(17) . . ?
C1 C2 C19 120.64(17) . . ?
C3 C2 C19 121.01(17) . . ?
C4 C3 C8 119.32(17) . . ?
C4 C3 C2 121.50(17) . . ?
C8 C3 C2 119.16(17) . . ?
C5 C4 C3 122.93(19) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 117.53(18) . . ?
C4 C5 C11 121.88(19) . . ?
C6 C5 C11 120.59(19) . . ?
C7 C6 C5 121.68(18) . . ?
C7 C6 C12 118.12(19) . . ?
C5 C6 C12 120.20(19) . . ?
O1 C7 C6 116.92(17) . . ?
O1 C7 C8 122.04(17) . . ?
C6 C7 C8 121.01(17) . . ?
C7 C8 C3 117.16(17) . . ?
C7 C8 C9 126.06(17) . . ?
C3 C8 C9 116.74(17) . . ?
N1 C9 N3 116.31(17) . . ?
N1 C9 C8 122.37(17) . . ?
N3 C9 C8 121.31(17) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 178.9(3) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 110.40(19) . . ?
N3 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.0(2) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 110.5(2) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 111.4(2) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N3 C18 C17 109.5(2) . . ?
N3 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
N3 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C24 C19 C20 118.43(18) . . ?
C24 C19 C2 120.48(17) . . ?
C20 C19 C2 121.09(18) . . ?
C21 C20 C19 122.80(19) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 117.61(19) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 H21 121.2 . . ?
C21 C22 N4 129.70(18) . . ?
C21 C22 C23 121.29(18) . . ?
N4 C22 C23 109.01(17) . . ?
C24 C23 C22 119.73(18) . . ?
C24 C23 C25 133.39(19) . . ?
C22 C23 C25 106.85(17) . . ?
C19 C24 C23 120.09(18) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C30 C25 C26 119.48(19) . . ?
C30 C25 C23 133.85(19) . . ?
C26 C25 C23 106.67(18) . . ?
C27 C26 N4 129.4(2) . . ?
C27 C26 C25 121.4(2) . . ?
N4 C26 C25 109.24(17) . . ?
C28 C27 C26 117.6(2) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C27 C28 C29 121.9(2) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 119.0(2) . . ?
C29 C30 H30 120.5 . . ?
C25 C30 H30 120.5 . . ?
C32 C31 C36 119.1(2) . . ?
C32 C31 N4 120.7(2) . . ?
C36 C31 N4 120.2(2) . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 120.1(3) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
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
O1 C7 1.369(2) . ?
O1 C13 1.428(3) . ?
N1 C9 1.314(2) . ?
N1 C1 1.368(2) . ?
N2 C12 1.140(3) . ?
N3 C9 1.402(2) . ?
N3 C18 1.455(3) . ?
N3 C14 1.463(3) . ?
N4 C26 1.393(3) . ?
N4 C22 1.398(2) . ?
N4 C31 1.422(3) . ?
C1 C2 1.371(3) . ?
C1 C10 1.505(3) . ?
C2 C3 1.430(3) . ?
C2 C19 1.498(3) . ?
C3 C4 1.415(3) . ?
C3 C8 1.430(3) . ?
C4 C5 1.365(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(3) . ?
C5 C11 1.505(3) . ?
C6 C7 1.382(3) . ?
C6 C12 1.441(3) . ?
C7 C8 1.421(3) . ?
C8 C9 1.439(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.508(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.501(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.509(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.517(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.387(3) . ?
C19 C20 1.400(3) . ?
C20 C21 1.378(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(3) . ?
C23 C24 1.387(3) . ?
C23 C25 1.453(3) . ?
C24 H24 0.9300 . ?
C25 C30 1.391(3) . ?
C25 C26 1.403(3) . ?
C26 C27 1.389(3) . ?
C27 C28 1.374(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.362(3) . ?
C31 C36 1.365(3) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.337(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
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
C14 H14A O1 0.97 2.37 2.868(3) 111.6 .
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
C9 N1 C1 C2 2.2(3) . . . . ?
C9 N1 C1 C10 179.1(2) . . . . ?
N1 C1 C2 C3 -1.9(3) . . . . ?
C10 C1 C2 C3 -178.4(2) . . . . ?
N1 C1 C2 C19 -178.50(19) . . . . ?
C10 C1 C2 C19 4.9(3) . . . . ?
C1 C2 C3 C4 179.81(19) . . . . ?
C19 C2 C3 C4 -3.6(3) . . . . ?
C1 C2 C3 C8 -1.9(3) . . . . ?
C19 C2 C3 C8 174.76(18) . . . . ?
C8 C3 C4 C5 -0.4(3) . . . . ?
C2 C3 C4 C5 177.86(19) . . . . ?
C3 C4 C5 C6 -3.4(3) . . . . ?
C3 C4 C5 C11 177.6(2) . . . . ?
C4 C5 C6 C7 2.0(3) . . . . ?
C11 C5 C6 C7 -178.9(2) . . . . ?
C4 C5 C6 C12 -177.4(2) . . . . ?
C11 C5 C6 C12 1.7(3) . . . . ?
C13 O1 C7 C6 95.4(2) . . . . ?
C13 O1 C7 C8 -86.8(2) . . . . ?
C5 C6 C7 O1 -178.87(18) . . . . ?
C12 C6 C7 O1 0.5(3) . . . . ?
C5 C6 C7 C8 3.3(3) . . . . ?
C12 C6 C7 C8 -177.34(19) . . . . ?
O1 C7 C8 C3 175.33(17) . . . . ?
C6 C7 C8 C3 -6.9(3) . . . . ?
O1 C7 C8 C9 -2.3(3) . . . . ?
C6 C7 C8 C9 175.51(19) . . . . ?
C4 C3 C8 C7 5.5(3) . . . . ?
C2 C3 C8 C7 -172.84(18) . . . . ?
C4 C3 C8 C9 -176.67(18) . . . . ?
C2 C3 C8 C9 5.0(3) . . . . ?
C1 N1 C9 N3 -179.82(18) . . . . ?
C1 N1 C9 C8 1.3(3) . . . . ?
C18 N3 C9 N1 -18.0(3) . . . . ?
C14 N3 C9 N1 113.2(2) . . . . ?
C18 N3 C9 C8 160.8(2) . . . . ?
C14 N3 C9 C8 -67.9(2) . . . . ?
C7 C8 C9 N1 172.75(19) . . . . ?
C3 C8 C9 N1 -4.8(3) . . . . ?
C7 C8 C9 N3 -6.0(3) . . . . ?
C3 C8 C9 N3 176.36(18) . . . . ?
C9 N3 C14 C15 165.16(19) . . . . ?
C18 N3 C14 C15 -61.3(2) . . . . ?
N3 C14 C15 C16 56.8(3) . . . . ?
C14 C15 C16 C17 -52.7(3) . . . . ?
C15 C16 C17 C18 53.1(3) . . . . ?
C9 N3 C18 C17 -165.6(2) . . . . ?
C14 N3 C18 C17 61.0(3) . . . . ?
C16 C17 C18 N3 -57.1(3) . . . . ?
C1 C2 C19 C24 70.1(3) . . . . ?
C3 C2 C19 C24 -106.4(2) . . . . ?
C1 C2 C19 C20 -109.8(2) . . . . ?
C3 C2 C19 C20 73.7(3) . . . . ?
C24 C19 C20 C21 1.7(3) . . . . ?
C2 C19 C20 C21 -178.38(18) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 N4 178.86(19) . . . . ?
C20 C21 C22 C23 -1.9(3) . . . . ?
C26 N4 C22 C21 179.3(2) . . . . ?
C31 N4 C22 C21 -2.1(3) . . . . ?
C26 N4 C22 C23 -0.1(2) . . . . ?
C31 N4 C22 C23 178.54(19) . . . . ?
C21 C22 C23 C24 2.1(3) . . . . ?
N4 C22 C23 C24 -178.44(17) . . . . ?
C21 C22 C23 C25 -179.38(18) . . . . ?
N4 C22 C23 C25 0.0(2) . . . . ?
C20 C19 C24 C23 -1.4(3) . . . . ?
C2 C19 C24 C23 178.68(18) . . . . ?
C22 C23 C24 C19 -0.4(3) . . . . ?
C25 C23 C24 C19 -178.4(2) . . . . ?
C24 C23 C25 C30 -0.7(4) . . . . ?
C22 C23 C25 C30 -178.9(2) . . . . ?
C24 C23 C25 C26 178.2(2) . . . . ?
C22 C23 C25 C26 0.0(2) . . . . ?
C22 N4 C26 C27 177.8(2) . . . . ?
C31 N4 C26 C27 -0.8(4) . . . . ?
C22 N4 C26 C25 0.1(2) . . . . ?
C31 N4 C26 C25 -178.5(2) . . . . ?
C30 C25 C26 C27 1.1(3) . . . . ?
C23 C25 C26 C27 -178.0(2) . . . . ?
C30 C25 C26 N4 179.03(19) . . . . ?
C23 C25 C26 N4 0.0(2) . . . . ?
N4 C26 C27 C28 -178.7(2) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C25 -0.3(4) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C23 C25 C30 C29 178.4(2) . . . . ?
C26 N4 C31 C32 118.8(3) . . . . ?
C22 N4 C31 C32 -59.5(3) . . . . ?
C26 N4 C31 C36 -60.9(3) . . . . ?
C22 N4 C31 C36 120.8(3) . . . . ?
C36 C31 C32 C33 -2.3(4) . . . . ?
N4 C31 C32 C33 178.0(2) . . . . ?
C31 C32 C33 C34 2.3(4) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C34 C35 C36 -2.0(6) . . . . ?
C32 C31 C36 C35 0.2(4) . . . . ?
N4 C31 C36 C35 179.9(3) . . . . ?
C34 C35 C36 C31 2.1(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344084
