#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/46/7234641.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_7234641
loop_
_publ_author_name
'Yuyang Zhang'
'Huifang Li'
'Gaobin Zhang'
'Xianyun Xu'
'Lin Kong'
'Xutang Tao'
'Yupeng Tian'
'Jiaxiang Yang'
_publ_section_title
;
 Aggregation-induced emission enhancement and mechanofluorochromic
 properties of alpha-cyanostilbene functionalized tetraphenyl imidazole
 derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2971
_journal_page_last               2978
_journal_paper_doi               10.1039/C5TC03348A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C52 H43 N5'
_chemical_formula_weight         737.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.117(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.689(5)
_cell_length_b                   18.897(5)
_cell_length_c                   15.282(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4199(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29562
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9864
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7389
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                3225
_reflns_number_total             7389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-2971.cif
_cod_data_source_block           zyy
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7234641
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.38445(18) 0.14147(13) -0.16439(17) 0.0472(7) Uani 1 1 d . . .
N2 N 0.47517(18) 0.16052(13) -0.26615(18) 0.0477(7) Uani 1 1 d . . .
C26 C 0.3541(2) 0.12107(17) -0.0824(2) 0.0437(8) Uani 1 1 d . . .
N5 N 0.2421(2) -0.09615(16) 0.54929(19) 0.0618(8) Uani 1 1 d . . .
C11 C 0.4736(2) 0.15153(16) -0.1810(2) 0.0442(8) Uani 1 1 d . . .
C31 C 0.2920(2) 0.07916(17) 0.0741(2) 0.0442(8) Uani 1 1 d . . .
C10 C 0.5566(2) 0.15322(16) -0.1154(2) 0.0435(8) Uani 1 1 d . . .
C27 C 0.3793(2) 0.05589(17) -0.0452(2) 0.0509(9) Uani 1 1 d . . .
H27 H 0.4167 0.0260 -0.0729 0.061 Uiso 1 1 calc R . .
C12 C 0.3846(2) 0.15666(16) -0.3074(2) 0.0479(9) Uani 1 1 d . . .
C28 C 0.3495(2) 0.03472(17) 0.0328(2) 0.0501(9) Uani 1 1 d . . .
H28 H 0.3677 -0.0088 0.0578 0.060 Uiso 1 1 calc R . .
C29 C 0.2974(2) 0.16500(18) -0.0421(2) 0.0529(9) Uani 1 1 d . . .
H29 H 0.2801 0.2088 -0.0669 0.064 Uiso 1 1 calc R . .
C35 C 0.2860(2) -0.01550(18) 0.3005(2) 0.0513(9) Uani 1 1 d . . .
C7 C 0.6414(2) 0.14615(16) -0.1464(2) 0.0511(9) Uani 1 1 d . . .
H7 H 0.6425 0.1403 -0.2067 0.061 Uiso 1 1 calc R . .
C9 C 0.5593(2) 0.16459(18) -0.0256(2) 0.0565(9) Uani 1 1 d . . .
H9 H 0.5043 0.1709 -0.0029 0.068 Uiso 1 1 calc R . .
C41 C 0.3162(2) -0.09930(19) 0.6217(2) 0.0547(10) Uani 1 1 d . . .
C47 C 0.1528(2) -0.1160(2) 0.5672(2) 0.0608(10) Uani 1 1 d D . .
C19 C 0.3263(2) 0.14593(16) -0.2454(2) 0.0485(9) Uani 1 1 d . . .
C13 C 0.3667(2) 0.15848(16) -0.4054(2) 0.0474(9) Uani 1 1 d . . .
C40 C 0.2560(2) -0.07012(18) 0.4671(2) 0.0552(9) Uani 1 1 d . . .
C34 C 0.3073(2) 0.01430(18) 0.2183(2) 0.0534(9) Uani 1 1 d . . .
H34 H 0.3650 0.0019 0.2049 0.064 Uiso 1 1 calc R . .
C39 C 0.1829(2) -0.0491(2) 0.4040(2) 0.0612(10) Uani 1 1 d . . .
H39 H 0.1230 -0.0532 0.4166 0.073 Uiso 1 1 calc R . .
C20 C 0.2251(2) 0.14268(19) -0.2496(2) 0.0534(9) Uani 1 1 d . . .
C30 C 0.2660(2) 0.14368(17) 0.0355(2) 0.0540(9) Uani 1 1 d . . .
H30 H 0.2271 0.1732 0.0619 0.065 Uiso 1 1 calc R . .
C6 C 0.7237(2) 0.14766(17) -0.0896(3) 0.0571(10) Uani 1 1 d . . .
H6 H 0.7786 0.1421 -0.1125 0.069 Uiso 1 1 calc R . .
C25 C 0.1806(3) 0.0825(2) -0.2260(3) 0.0735(12) Uani 1 1 d . . .
H25 H 0.2143 0.0419 -0.2090 0.088 Uiso 1 1 calc R . .
C32 C 0.2588(2) 0.05672(17) 0.1578(2) 0.0484(9) Uani 1 1 d . . .
C18 C 0.2831(3) 0.13801(19) -0.4537(3) 0.0618(10) Uani 1 1 d . . .
H18 H 0.2336 0.1267 -0.4245 0.074 Uiso 1 1 calc R . .
C33 C 0.1720(3) 0.0859(2) 0.1713(2) 0.0657(11) Uani 1 1 d . . .
C37 C 0.3448(2) -0.06507(19) 0.4441(2) 0.0616(10) Uani 1 1 d . . .
H37 H 0.3949 -0.0796 0.4841 0.074 Uiso 1 1 calc R . .
C8 C 0.6415(3) 0.1668(2) 0.0317(2) 0.0632(10) Uani 1 1 d . . .
H8 H 0.6402 0.1749 0.0916 0.076 Uiso 1 1 calc R . .
C5 C 0.7262(2) 0.15728(19) 0.0015(3) 0.0590(10) Uani 1 1 d . . .
C38 C 0.1980(2) -0.02245(19) 0.3229(2) 0.0612(10) Uani 1 1 d . . .
H38 H 0.1478 -0.0088 0.2824 0.073 Uiso 1 1 calc R . .
N1 N 0.8079(2) 0.15818(19) 0.0590(2) 0.0844(11) Uani 1 1 d . . .
C21 C 0.1730(3) 0.2018(2) -0.2743(3) 0.0746(12) Uani 1 1 d . . .
H21 H 0.2015 0.2428 -0.2901 0.090 Uiso 1 1 calc R . .
C36 C 0.3585(3) -0.03885(19) 0.3632(2) 0.0616(10) Uani 1 1 d . . .
H36 H 0.4182 -0.0365 0.3495 0.074 Uiso 1 1 calc R . .
C14 C 0.4378(2) 0.17580(19) -0.4526(2) 0.0597(10) Uani 1 1 d . . .
H14 H 0.4941 0.1900 -0.4220 0.072 Uiso 1 1 calc R . .
C43 C 0.4170(3) -0.1674(2) 0.7270(3) 0.0695(11) Uani 1 1 d . . .
H43 H 0.4374 -0.2110 0.7500 0.083 Uiso 1 1 calc R . .
C45 C 0.4251(3) -0.0417(2) 0.7290(3) 0.0708(11) Uani 1 1 d . . .
H45 H 0.4511 -0.0001 0.7539 0.085 Uiso 1 1 calc R . .
C42 C 0.3469(3) -0.1640(2) 0.6560(3) 0.0640(10) Uani 1 1 d . . .
H42 H 0.3205 -0.2055 0.6314 0.077 Uiso 1 1 calc R . .
C17 C 0.2734(3) 0.1345(2) -0.5453(3) 0.0724(12) Uani 1 1 d . . .
H17 H 0.2175 0.1205 -0.5767 0.087 Uiso 1 1 calc R . .
C46 C 0.3563(3) -0.03787(19) 0.6584(3) 0.0616(10) Uani 1 1 d . . .
H46 H 0.3365 0.0059 0.6352 0.074 Uiso 1 1 calc R . .
C15 C 0.4272(3) 0.1724(2) -0.5434(3) 0.0713(11) Uani 1 1 d . . .
H15 H 0.4761 0.1845 -0.5730 0.086 Uiso 1 1 calc R . .
N4 N 0.1034(3) 0.1110(2) 0.1806(2) 0.1015(13) Uani 1 1 d . . .
C44 C 0.4564(3) -0.1059(2) 0.7636(3) 0.0708(11) Uani 1 1 d . . .
H44 H 0.5035 -0.1079 0.8111 0.085 Uiso 1 1 calc R . .
C16 C 0.3456(3) 0.1515(2) -0.5906(3) 0.0719(12) Uani 1 1 d . . .
H16 H 0.3387 0.1488 -0.6519 0.086 Uiso 1 1 calc R . .
C49 C 0.0212(4) -0.1916(3) 0.5467(5) 0.163(3) Uani 1 1 d D . .
H49 H -0.0100 -0.2294 0.5172 0.196 Uiso 1 1 calc R . .
C24 C 0.0859(3) 0.0826(3) -0.2277(3) 0.0938(15) Uani 1 1 d . . .
H24 H 0.0566 0.0421 -0.2109 0.113 Uiso 1 1 calc R . .
C2 C 0.8941(3) 0.1407(3) 0.0284(4) 0.1030(16) Uani 1 1 d . . .
H2A H 0.9442 0.1583 0.0711 0.124 Uiso 1 1 calc R . .
H2B H 0.8970 0.1651 -0.0270 0.124 Uiso 1 1 calc R . .
C1 C 0.9082(4) 0.0636(3) 0.0150(5) 0.188(3) Uani 1 1 d . . .
H1A H 0.9047 0.0388 0.0692 0.282 Uiso 1 1 calc R . .
H1B H 0.9675 0.0561 -0.0028 0.282 Uiso 1 1 calc R . .
H1C H 0.8613 0.0463 -0.0301 0.282 Uiso 1 1 calc R . .
C3 C 0.8081(3) 0.1627(3) 0.1548(3) 0.1096(18) Uani 1 1 d . . .
H3A H 0.8633 0.1401 0.1846 0.131 Uiso 1 1 calc R . .
H3B H 0.7556 0.1369 0.1704 0.131 Uiso 1 1 calc R . .
C22 C 0.0787(3) 0.2007(3) -0.2759(3) 0.0971(15) Uani 1 1 d . . .
H22 H 0.0446 0.2412 -0.2925 0.117 Uiso 1 1 calc R . .
C52 C 0.1120(3) -0.0795(3) 0.6272(3) 0.123(2) Uani 1 1 d D . .
H52 H 0.1418 -0.0408 0.6558 0.147 Uiso 1 1 calc R . .
C51 C 0.0269(4) -0.0992(5) 0.6465(5) 0.161(3) Uani 1 1 d D . .
H51 H -0.0008 -0.0725 0.6865 0.193 Uiso 1 1 calc R . .
C23 C 0.0353(3) 0.1413(3) -0.2537(4) 0.1027(17) Uani 1 1 d . . .
H23 H -0.0283 0.1407 -0.2561 0.123 Uiso 1 1 calc R . .
C48 C 0.1066(3) -0.1720(3) 0.5268(4) 0.130(2) Uani 1 1 d D . .
H48 H 0.1330 -0.1976 0.4849 0.156 Uiso 1 1 calc R . .
C50 C -0.0168(4) -0.1561(4) 0.6087(5) 0.144(3) Uani 1 1 d D . .
H50 H -0.0725 -0.1707 0.6251 0.173 Uiso 1 1 calc R . .
C4 C 0.8045(4) 0.2377(4) 0.1870(3) 0.141(2) Uani 1 1 d . . .
H4A H 0.8552 0.2639 0.1700 0.212 Uiso 1 1 calc R . .
H4B H 0.8082 0.2380 0.2502 0.212 Uiso 1 1 calc R . .
H4C H 0.7478 0.2592 0.1613 0.212 Uiso 1 1 calc R . .
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'
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
C11 N3 C19 107.7(3) . .
C11 N3 C26 127.9(3) . .
C19 N3 C26 123.9(3) . .
C11 N2 C12 107.0(3) . .
C29 C26 C27 119.7(3) . .
C29 C26 N3 120.5(3) . .
C27 C26 N3 119.8(3) . .
C40 N5 C47 121.5(3) . .
C40 N5 C41 121.1(3) . .
C47 N5 C41 117.2(3) . .
N2 C11 N3 110.4(3) . .
N2 C11 C10 123.0(3) . .
N3 C11 C10 126.6(3) . .
C30 C31 C28 118.9(3) . .
C30 C31 C32 120.7(3) . .
C28 C31 C32 120.4(3) . .
C9 C10 C7 116.6(3) . .
C9 C10 C11 125.9(3) . .
C7 C10 C11 117.4(3) . .
C26 C27 C28 120.7(3) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C19 C12 N2 110.1(3) . .
C19 C12 C13 131.2(3) . .
N2 C12 C13 118.5(3) . .
C27 C28 C31 119.8(3) . .
C27 C28 H28 120.1 . .
C31 C28 H28 120.1 . .
C26 C29 C30 119.9(3) . .
C26 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C38 C35 C36 116.5(3) . .
C38 C35 C34 124.9(3) . .
C36 C35 C34 118.6(3) . .
C6 C7 C10 121.7(3) . .
C6 C7 H7 119.2 . .
C10 C7 H7 119.2 . .
C10 C9 C8 122.1(3) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C42 C41 C46 119.5(4) . .
C42 C41 N5 119.9(4) . .
C46 C41 N5 120.6(3) . .
C52 C47 C48 117.7(4) . .
C52 C47 N5 120.3(4) . .
C48 C47 N5 122.1(4) . .
C12 C19 N3 104.8(3) . .
C12 C19 C20 133.9(3) . .
N3 C19 C20 121.2(3) . .
C14 C13 C18 117.4(3) . .
C14 C13 C12 119.3(3) . .
C18 C13 C12 123.1(3) . .
N5 C40 C39 121.8(3) . .
N5 C40 C37 120.8(3) . .
C39 C40 C37 117.4(3) . .
C32 C34 C35 131.8(3) . .
C32 C34 H34 114.1 . .
C35 C34 H34 114.1 . .
C38 C39 C40 121.1(3) . .
C38 C39 H39 119.4 . .
C40 C39 H39 119.4 . .
C21 C20 C25 118.3(3) . .
C21 C20 C19 119.6(3) . .
C25 C20 C19 122.1(3) . .
C31 C30 C29 120.9(3) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C7 C6 C5 121.6(3) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C20 C25 C24 120.2(4) . .
C20 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C34 C32 C33 121.7(3) . .
C34 C32 C31 123.4(3) . .
C33 C32 C31 114.9(3) . .
C17 C18 C13 120.3(4) . .
C17 C18 H18 119.9 . .
C13 C18 H18 119.9 . .
N4 C33 C32 177.8(4) . .
C36 C37 C40 120.7(3) . .
C36 C37 H37 119.6 . .
C40 C37 H37 119.6 . .
C9 C8 C5 121.5(3) . .
C9 C8 H8 119.3 . .
C5 C8 H8 119.3 . .
N1 C5 C6 122.1(3) . .
N1 C5 C8 121.3(4) . .
C6 C5 C8 116.5(3) . .
C39 C38 C35 121.8(3) . .
C39 C38 H38 119.1 . .
C35 C38 H38 119.1 . .
C5 N1 C2 120.8(4) . .
C5 N1 C3 121.0(3) . .
C2 N1 C3 117.1(4) . .
C20 C21 C22 120.7(4) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C37 C36 C35 122.4(3) . .
C37 C36 H36 118.8 . .
C35 C36 H36 118.8 . .
C15 C14 C13 121.7(4) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C44 C43 C42 120.1(4) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C46 C45 C44 121.1(4) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C41 C42 C43 120.2(4) . .
C41 C42 H42 119.9 . .
C43 C42 H42 119.9 . .
C16 C17 C18 121.2(4) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C45 C46 C41 119.9(4) . .
C45 C46 H46 120.1 . .
C41 C46 H46 120.1 . .
C16 C15 C14 120.8(4) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C45 C44 C43 119.2(4) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C15 C16 C17 118.7(4) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C50 C49 C48 120.0(6) . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C23 C24 C25 120.6(4) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
N1 C2 C1 114.3(5) . .
N1 C2 H2A 108.7 . .
C1 C2 H2A 108.7 . .
N1 C2 H2B 108.7 . .
C1 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C3 C4 112.7(4) . .
N1 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
N1 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C23 C22 C21 120.9(4) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C47 C52 C51 120.7(5) . .
C47 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C50 C51 C52 121.4(6) . .
C50 C51 H51 119.3 . .
C52 C51 H51 119.3 . .
C22 C23 C24 119.3(4) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C47 C48 C49 121.4(5) . .
C47 C48 H48 119.3 . .
C49 C48 H48 119.3 . .
C51 C50 C49 118.8(6) . .
C51 C50 H50 120.6 . .
C49 C50 H50 120.6 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N3 C11 1.382(4) .
N3 C19 1.404(4) .
N3 C26 1.440(4) .
N2 C11 1.317(4) .
N2 C12 1.392(4) .
C26 C29 1.381(4) .
C26 C27 1.385(4) .
N5 C40 1.391(4) .
N5 C47 1.427(4) .
N5 C41 1.441(4) .
C11 C10 1.465(4) .
C31 C30 1.384(4) .
C31 C28 1.402(4) .
C31 C32 1.493(4) .
C10 C9 1.385(4) .
C10 C7 1.400(4) .
C27 C28 1.386(4) .
C27 H27 0.9300 .
C12 C19 1.379(4) .
C12 C13 1.483(5) .
C28 H28 0.9300 .
C29 C30 1.392(4) .
C29 H29 0.9300 .
C35 C38 1.389(4) .
C35 C36 1.400(5) .
C35 C34 1.451(4) .
C7 C6 1.387(5) .
C7 H7 0.9300 .
C9 C8 1.389(5) .
C9 H9 0.9300 .
C41 C42 1.380(5) .
C41 C46 1.383(5) .
C47 C52 1.352(5) .
C47 C48 1.358(5) .
C19 C20 1.480(4) .
C13 C14 1.391(4) .
C13 C18 1.395(5) .
C40 C39 1.396(5) .
C40 C37 1.400(4) .
C34 C32 1.349(4) .
C34 H34 0.9300 .
C39 C38 1.384(5) .
C39 H39 0.9300 .
C20 C21 1.376(5) .
C20 C25 1.384(5) .
C30 H30 0.9300 .
C6 C5 1.399(5) .
C6 H6 0.9300 .
C25 C24 1.387(5) .
C25 H25 0.9300 .
C32 C33 1.431(5) .
C18 C17 1.387(5) .
C18 H18 0.9300 .
C33 N4 1.141(4) .
C37 C36 1.374(5) .
C37 H37 0.9300 .
C8 C5 1.399(5) .
C8 H8 0.9300 .
C5 N1 1.384(4) .
C38 H38 0.9300 .
N1 C2 1.449(5) .
N1 C3 1.467(5) .
C21 C22 1.381(5) .
C21 H21 0.9300 .
C36 H36 0.9300 .
C14 C15 1.376(5) .
C14 H14 0.9300 .
C43 C44 1.380(5) .
C43 C42 1.388(5) .
C43 H43 0.9300 .
C45 C46 1.373(5) .
C45 C44 1.377(5) .
C45 H45 0.9300 .
C42 H42 0.9300 .
C17 C16 1.384(5) .
C17 H17 0.9300 .
C46 H46 0.9300 .
C15 C16 1.367(5) .
C15 H15 0.9300 .
C44 H44 0.9300 .
C16 H16 0.9300 .
C49 C50 1.346(7) .
C49 C48 1.383(6) .
C49 H49 0.9300 .
C24 C23 1.364(6) .
C24 H24 0.9300 .
C2 C1 1.490(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C3 C4 1.505(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C22 C23 1.358(6) .
C22 H22 0.9300 .
C52 C51 1.375(6) .
C52 H52 0.9300 .
C51 C50 1.340(7) .
C51 H51 0.9300 .
C23 H23 0.9300 .
C48 H48 0.9300 .
C50 H50 0.9300 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
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
C11 N3 C26 C29 119.5(4) . . . .
C19 N3 C26 C29 -69.0(4) . . . .
C11 N3 C26 C27 -62.8(4) . . . .
C19 N3 C26 C27 108.8(4) . . . .
C12 N2 C11 N3 0.3(3) . . . .
C12 N2 C11 C10 -179.1(3) . . . .
C19 N3 C11 N2 -1.2(3) . . . .
C26 N3 C11 N2 171.5(3) . . . .
C19 N3 C11 C10 178.1(3) . . . .
C26 N3 C11 C10 -9.2(5) . . . .
N2 C11 C10 C9 160.2(3) . . . .
N3 C11 C10 C9 -19.1(5) . . . .
N2 C11 C10 C7 -16.5(4) . . . .
N3 C11 C10 C7 164.2(3) . . . .
C29 C26 C27 C28 -1.1(5) . . . .
N3 C26 C27 C28 -178.9(3) . . . .
C11 N2 C12 C19 0.8(4) . . . .
C11 N2 C12 C13 -174.5(3) . . . .
C26 C27 C28 C31 1.0(5) . . . .
C30 C31 C28 C27 0.0(5) . . . .
C32 C31 C28 C27 179.5(3) . . . .
C27 C26 C29 C30 0.1(5) . . . .
N3 C26 C29 C30 177.9(3) . . . .
C9 C10 C7 C6 2.5(5) . . . .
C11 C10 C7 C6 179.5(3) . . . .
C7 C10 C9 C8 -1.9(5) . . . .
C11 C10 C9 C8 -178.6(3) . . . .
C40 N5 C41 C42 -115.2(4) . . . .
C47 N5 C41 C42 69.2(4) . . . .
C40 N5 C41 C46 65.8(4) . . . .
C47 N5 C41 C46 -109.8(4) . . . .
C40 N5 C47 C52 -114.5(5) . . . .
C41 N5 C47 C52 61.1(5) . . . .
C40 N5 C47 C48 66.8(6) . . . .
C41 N5 C47 C48 -117.6(5) . . . .
N2 C12 C19 N3 -1.5(3) . . . .
C13 C12 C19 N3 173.0(3) . . . .
N2 C12 C19 C20 175.0(3) . . . .
C13 C12 C19 C20 -10.6(6) . . . .
C11 N3 C19 C12 1.6(3) . . . .
C26 N3 C19 C12 -171.4(3) . . . .
C11 N3 C19 C20 -175.4(3) . . . .
C26 N3 C19 C20 11.5(5) . . . .
C19 C12 C13 C14 175.2(3) . . . .
N2 C12 C13 C14 -10.7(4) . . . .
C19 C12 C13 C18 -10.1(5) . . . .
N2 C12 C13 C18 163.9(3) . . . .
C47 N5 C40 C39 12.6(5) . . . .
C41 N5 C40 C39 -162.8(3) . . . .
C47 N5 C40 C37 -166.4(3) . . . .
C41 N5 C40 C37 18.2(5) . . . .
C38 C35 C34 C32 19.5(6) . . . .
C36 C35 C34 C32 -160.0(4) . . . .
N5 C40 C39 C38 179.1(3) . . . .
C37 C40 C39 C38 -1.9(5) . . . .
C12 C19 C20 C21 -63.9(5) . . . .
N3 C19 C20 C21 112.1(4) . . . .
C12 C19 C20 C25 118.7(4) . . . .
N3 C19 C20 C25 -65.3(5) . . . .
C28 C31 C30 C29 -1.0(5) . . . .
C32 C31 C30 C29 179.5(3) . . . .
C26 C29 C30 C31 1.0(5) . . . .
C10 C7 C6 C5 -0.9(5) . . . .
C21 C20 C25 C24 0.1(6) . . . .
C19 C20 C25 C24 177.5(4) . . . .
C35 C34 C32 C33 5.4(6) . . . .
C35 C34 C32 C31 -177.0(3) . . . .
C30 C31 C32 C34 -150.0(3) . . . .
C28 C31 C32 C34 30.6(5) . . . .
C30 C31 C32 C33 27.7(5) . . . .
C28 C31 C32 C33 -151.7(3) . . . .
C14 C13 C18 C17 0.9(5) . . . .
C12 C13 C18 C17 -173.9(3) . . . .
C34 C32 C33 N4 149(13) . . . .
C31 C32 C33 N4 -28(13) . . . .
N5 C40 C37 C36 -179.5(3) . . . .
C39 C40 C37 C36 1.5(5) . . . .
C10 C9 C8 C5 -0.3(6) . . . .
C7 C6 C5 N1 179.3(3) . . . .
C7 C6 C5 C8 -1.4(5) . . . .
C9 C8 C5 N1 -178.7(3) . . . .
C9 C8 C5 C6 2.0(5) . . . .
C40 C39 C38 C35 0.2(6) . . . .
C36 C35 C38 C39 1.8(5) . . . .
C34 C35 C38 C39 -177.7(3) . . . .
C6 C5 N1 C2 -7.4(6) . . . .
C8 C5 N1 C2 173.3(4) . . . .
C6 C5 N1 C3 -175.1(4) . . . .
C8 C5 N1 C3 5.7(6) . . . .
C25 C20 C21 C22 -0.4(6) . . . .
C19 C20 C21 C22 -177.9(4) . . . .
C40 C37 C36 C35 0.6(6) . . . .
C38 C35 C36 C37 -2.2(5) . . . .
C34 C35 C36 C37 177.3(3) . . . .
C18 C13 C14 C15 -0.6(5) . . . .
C12 C13 C14 C15 174.4(3) . . . .
C46 C41 C42 C43 0.4(5) . . . .
N5 C41 C42 C43 -178.6(3) . . . .
C44 C43 C42 C41 -0.1(5) . . . .
C13 C18 C17 C16 -0.4(6) . . . .
C44 C45 C46 C41 1.0(6) . . . .
C42 C41 C46 C45 -0.8(5) . . . .
N5 C41 C46 C45 178.2(3) . . . .
C13 C14 C15 C16 -0.2(6) . . . .
C46 C45 C44 C43 -0.7(6) . . . .
C42 C43 C44 C45 0.2(6) . . . .
C14 C15 C16 C17 0.7(6) . . . .
C18 C17 C16 C15 -0.4(6) . . . .
C20 C25 C24 C23 0.9(7) . . . .
C5 N1 C2 C1 -76.3(6) . . . .
C3 N1 C2 C1 91.8(6) . . . .
C5 N1 C3 C4 -86.6(5) . . . .
C2 N1 C3 C4 105.3(5) . . . .
C20 C21 C22 C23 -0.3(7) . . . .
C48 C47 C52 C51 0.3(8) . . . .
N5 C47 C52 C51 -178.5(5) . . . .
C47 C52 C51 C50 2.1(11) . . . .
C21 C22 C23 C24 1.4(8) . . . .
C25 C24 C23 C22 -1.6(8) . . . .
C52 C47 C48 C49 -0.6(9) . . . .
N5 C47 C48 C49 178.2(5) . . . .
C50 C49 C48 C47 -1.6(11) . . . .
C52 C51 C50 C49 -4.2(12) . . . .
C48 C49 C50 C51 3.9(12) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 132564583
