#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/16/4501623.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_4501623
loop_
_publ_author_name
'Ji, Bao-Ming'
'Deng, Dong-Sheng'
'Ma, Ning'
'Miao, Shao-Bin'
'Yang, Xiao-Gang'
'Ji, Li-Guo'
'Du, Miao'
_publ_section_title
;
 Multicomponent Hydrogen-Bonding Salts Constructed from
 Tris(2-benzimidazylmethyl)amine and Various Carboxylic Acids: Role of
 Benzimidazolium-Carboxylate Supramolecular Heterosynthons on Network
 Assembly
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3060
_journal_paper_doi               10.1021/cg100177n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C62 H62 N16 O6'
_chemical_formula_weight         1127.28
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.512(8)
_cell_angle_beta                 109.130(7)
_cell_angle_gamma                93.757(8)
_cell_formula_units_Z            1
_cell_length_a                   10.127(6)
_cell_length_b                   10.975(7)
_cell_length_c                   13.919(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1434.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10642
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9591
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0833
_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)+(0.1480P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2512
_reflns_number_gt                3015
_reflns_number_total             5188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100177n_si_005.cif
_cod_data_source_block           a
_cod_database_code               4501623
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N8 N 0.4838(4) 0.6258(3) 0.0962(3) 0.1106(11) Uani 0.574(4) 1 d PGU A 1
O3 O 0.5033(5) 0.7511(4) -0.0099(3) 0.1376(14) Uani 0.574(4) 1 d PGU A 1
C29 C 0.3325(5) 0.5903(6) 0.0436(4) 0.141(3) Uani 0.574(4) 1 d PGU A 1
H29A H 0.3067 0.6053 -0.0260 0.211 Uiso 0.574(4) 1 calc PR A 1
H29B H 0.2818 0.6386 0.0797 0.211 Uiso 0.574(4) 1 calc PR A 1
H29C H 0.3096 0.5038 0.0427 0.211 Uiso 0.574(4) 1 calc PR A 1
C30 C 0.5467(6) 0.5676(5) 0.1863(4) 0.155(3) Uani 0.574(4) 1 d PGU A 1
H30A H 0.6163 0.5180 0.1743 0.232 Uiso 0.574(4) 1 calc PR A 1
H30B H 0.4746 0.5158 0.1972 0.232 Uiso 0.574(4) 1 calc PR A 1
H30C H 0.5902 0.6308 0.2464 0.232 Uiso 0.574(4) 1 calc PR A 1
C31 C 0.5607(4) 0.7049(3) 0.0656(3) 0.1159(18) Uani 0.574(4) 1 d PGU A 1
H31 H 0.6568 0.7247 0.1013 0.139 Uiso 0.574(4) 1 calc PR A 1
N8' N 0.5124(4) 0.6261(3) 0.1060(3) 0.1106(11) Uani 0.426(4) 1 d PGU A 2
O3' O 0.5442(5) 0.7469(4) -0.0015(3) 0.1376(14) Uani 0.426(4) 1 d PGU A 2
C29' C 0.6633(5) 0.6463(6) 0.1667(4) 0.141(3) Uani 0.426(4) 1 d PGU A 2
H29D H 0.7150 0.6105 0.1252 0.211 Uiso 0.426(4) 1 calc PR A 2
H29E H 0.6799 0.6080 0.2266 0.211 Uiso 0.426(4) 1 calc PR A 2
H29F H 0.6936 0.7338 0.1881 0.211 Uiso 0.426(4) 1 calc PR A 2
C30' C 0.4274(6) 0.5454(5) 0.1434(4) 0.155(3) Uani 0.426(4) 1 d PGU A 2
H30D H 0.4324 0.5827 0.2116 0.232 Uiso 0.426(4) 1 calc PR A 2
H30E H 0.4626 0.4664 0.1454 0.232 Uiso 0.426(4) 1 calc PR A 2
H30F H 0.3313 0.5341 0.0977 0.232 Uiso 0.426(4) 1 calc PR A 2
C31' C 0.4627(4) 0.6794(3) 0.0239(2) 0.1159(18) Uani 0.426(4) 1 d PGU A 2
H31' H 0.3670 0.6663 -0.0146 0.139 Uiso 0.426(4) 1 calc PR A 2
O1 O 0.3340(2) 0.26332(18) 0.26954(14) 0.0564(5) Uani 1 1 d . . .
O2 O 0.2354(2) 0.4334(2) 0.23945(16) 0.0679(6) Uani 1 1 d . . .
N1 N 0.1546(2) 0.0041(2) -0.06652(17) 0.0510(6) Uani 1 1 d . . .
H1 H 0.1577 -0.0638 -0.1051 0.061 Uiso 1 1 calc R . .
N2 N 0.1865(2) 0.1455(2) 0.07200(18) 0.0543(6) Uani 1 1 d . . .
H2D H 0.2136 0.1809 0.1358 0.065 Uiso 1 1 calc R . .
N3 N 0.3411(2) 0.0544(2) 0.36177(18) 0.0558(6) Uani 1 1 d . . .
H3D H 0.3480 0.1217 0.3381 0.067 Uiso 1 1 calc R . .
N4 N 0.3617(3) -0.1423(2) 0.3804(2) 0.0640(7) Uani 1 1 d . . .
N5 N 0.6011(2) 0.2376(2) 0.25673(17) 0.0516(6) Uani 1 1 d . . .
H5D H 0.5256 0.2428 0.2719 0.062 Uiso 1 1 calc R . .
N6 N 0.7525(2) 0.1634(2) 0.18793(17) 0.0512(6) Uani 1 1 d . . .
N7 N 0.4155(2) 0.0088(2) 0.18035(16) 0.0486(6) Uani 1 1 d . . .
C1 C 0.0913(3) 0.1061(3) -0.0987(2) 0.0512(7) Uani 1 1 d . . .
C2 C 0.0193(3) 0.1281(3) -0.1977(2) 0.0616(9) Uani 1 1 d . . .
H2 H 0.0048 0.0686 -0.2563 0.074 Uiso 1 1 calc R . .
C3 C -0.0288(4) 0.2406(3) -0.2044(3) 0.0754(11) Uani 1 1 d . . .
H3 H -0.0759 0.2585 -0.2693 0.091 Uiso 1 1 calc R . .
C4 C -0.0096(5) 0.3303(4) -0.1166(3) 0.0851(12) Uani 1 1 d . . .
H4 H -0.0456 0.4055 -0.1244 0.102 Uiso 1 1 calc R . .
C5 C 0.0615(4) 0.3092(3) -0.0194(3) 0.0737(10) Uani 1 1 d . . .
H5 H 0.0755 0.3688 0.0391 0.088 Uiso 1 1 calc R . .
C6 C 0.1113(3) 0.1959(3) -0.0119(2) 0.0533(8) Uani 1 1 d . . .
C7 C 0.2096(3) 0.0321(3) 0.0362(2) 0.0478(7) Uani 1 1 d . . .
C8 C 0.2835(3) -0.0527(3) 0.1029(2) 0.0539(8) Uani 1 1 d . . .
H8A H 0.2229 -0.0843 0.1373 0.065 Uiso 1 1 calc R . .
H8B H 0.3028 -0.1227 0.0603 0.065 Uiso 1 1 calc R . .
C9 C 0.2803(3) 0.0352(3) 0.4350(2) 0.0598(8) Uani 1 1 d . . .
C10 C 0.2186(4) 0.1121(4) 0.4914(3) 0.0733(10) Uani 1 1 d . . .
H10 H 0.2127 0.1948 0.4847 0.088 Uiso 1 1 calc R . .
C11 C 0.1667(4) 0.0605(5) 0.5578(3) 0.0848(12) Uani 1 1 d . . .
H11 H 0.1253 0.1090 0.5979 0.102 Uiso 1 1 calc R . .
C12 C 0.1754(4) -0.0652(5) 0.5655(3) 0.0925(14) Uani 1 1 d . . .
H12 H 0.1375 -0.0982 0.6099 0.111 Uiso 1 1 calc R . .
C13 C 0.2368(4) -0.1400(4) 0.5108(3) 0.0793(11) Uani 1 1 d . . .
H13 H 0.2424 -0.2228 0.5175 0.095 Uiso 1 1 calc R . .
C14 C 0.2912(3) -0.0880(3) 0.4444(2) 0.0604(9) Uani 1 1 d . . .
C15 C 0.3872(3) -0.0535(3) 0.3352(2) 0.0530(8) Uani 1 1 d . . .
C16 C 0.4685(3) -0.0636(3) 0.2625(2) 0.0567(8) Uani 1 1 d . . .
H16A H 0.5670 -0.0342 0.3009 0.068 Uiso 1 1 calc R . .
H16B H 0.4620 -0.1501 0.2318 0.068 Uiso 1 1 calc R . .
C17 C 0.7197(3) 0.3256(3) 0.2932(2) 0.0512(7) Uani 1 1 d . . .
C18 C 0.7527(4) 0.4383(3) 0.3607(2) 0.0626(8) Uani 1 1 d . . .
H18 H 0.6909 0.4690 0.3924 0.075 Uiso 1 1 calc R . .
C19 C 0.8816(4) 0.5019(3) 0.3779(3) 0.0743(10) Uani 1 1 d . . .
H19 H 0.9070 0.5785 0.4220 0.089 Uiso 1 1 calc R . .
C20 C 0.9758(4) 0.4571(3) 0.3325(3) 0.0727(10) Uani 1 1 d . . .
H20 H 1.0617 0.5043 0.3462 0.087 Uiso 1 1 calc R . .
C21 C 0.9441(3) 0.3432(3) 0.2671(3) 0.0649(9) Uani 1 1 d . . .
H21 H 1.0075 0.3116 0.2373 0.078 Uiso 1 1 calc R . .
C22 C 0.8147(3) 0.2791(3) 0.2482(2) 0.0522(7) Uani 1 1 d . . .
C23 C 0.6246(3) 0.1441(3) 0.1943(2) 0.0472(7) Uani 1 1 d . . .
C24 C 0.5191(3) 0.0379(3) 0.1333(2) 0.0530(7) Uani 1 1 d . . .
H24A H 0.4711 0.0562 0.0652 0.064 Uiso 1 1 calc R . .
H24B H 0.5671 -0.0344 0.1245 0.064 Uiso 1 1 calc R . .
C25 C 0.3184(3) 0.3751(3) 0.2951(2) 0.0472(7) Uani 1 1 d . . .
C26 C 0.4867(3) 0.3729(3) 0.4756(2) 0.0523(7) Uani 1 1 d . . .
H26 H 0.4779 0.2868 0.4591 0.063 Uiso 1 1 calc R . .
C27 C 0.4122(3) 0.4391(3) 0.4036(2) 0.0468(7) Uani 1 1 d . . .
C28 C 0.4259(3) 0.5670(3) 0.4281(2) 0.0505(7) Uani 1 1 d . . .
H28 H 0.3763 0.6125 0.3797 0.061 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'
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
C31 N8 C29 123.3 . .
C31 N8 C30 121.7 . .
C29 N8 C30 115.0 . .
O3 C31 N8 119.2 . .
O3 C31 H31 120.4 . .
N8 C31 H31 120.4 . .
C31' N8' C30' 124.9 . .
C31' N8' C29' 120.2 . .
C30' N8' C29' 114.9 . .
N8' C29' H29D 109.5 . .
N8' C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
N8' C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
N8' C30' H30D 109.5 . .
N8' C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
N8' C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
O3' C31' N8' 119.9 . .
O3' C31' H31' 120.1 . .
N8' C31' H31' 120.1 . .
C7 N1 C1 106.2(2) . .
C7 N1 H1 126.9 . .
C1 N1 H1 126.9 . .
C7 N2 C6 107.8(2) . .
C7 N2 H2D 126.1 . .
C6 N2 H2D 126.1 . .
C15 N3 C9 106.2(3) . .
C15 N3 H3D 126.9 . .
C9 N3 H3D 126.9 . .
C15 N4 C14 103.5(3) . .
C23 N5 C17 108.2(2) . .
C23 N5 H5D 125.9 . .
C17 N5 H5D 125.9 . .
C23 N6 C22 107.1(2) . .
C24 N7 C8 111.3(2) . .
C24 N7 C16 112.3(2) . .
C8 N7 C16 111.5(2) . .
N1 C1 C6 108.4(2) . .
N1 C1 C2 130.8(3) . .
C6 C1 C2 120.8(3) . .
C3 C2 C1 116.9(3) . .
C3 C2 H2 121.6 . .
C1 C2 H2 121.6 . .
C2 C3 C4 122.2(3) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 121.1(3) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 117.2(3) . .
C4 C5 H5 121.4 . .
C6 C5 H5 121.4 . .
C5 C6 N2 132.1(3) . .
C5 C6 C1 122.0(3) . .
N2 C6 C1 105.9(3) . .
N1 C7 N2 111.7(2) . .
N1 C7 C8 124.4(3) . .
N2 C7 C8 123.9(3) . .
N7 C8 C7 112.0(2) . .
N7 C8 H8A 109.2 . .
C7 C8 H8A 109.2 . .
N7 C8 H8B 109.2 . .
C7 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C10 C9 N3 132.6(3) . .
C10 C9 C14 122.5(3) . .
N3 C9 C14 104.9(3) . .
C11 C10 C9 116.8(4) . .
C11 C10 H10 121.6 . .
C9 C10 H10 121.6 . .
C10 C11 C12 120.5(4) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 122.6(4) . .
C13 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C12 C13 C14 117.2(4) . .
C12 C13 H13 121.4 . .
C14 C13 H13 121.4 . .
C9 C14 C13 120.4(3) . .
C9 C14 N4 110.1(3) . .
C13 C14 N4 129.5(3) . .
N4 C15 N3 115.2(3) . .
N4 C15 C16 124.0(3) . .
N3 C15 C16 120.7(3) . .
N7 C16 C15 111.7(2) . .
N7 C16 H16A 109.3 . .
C15 C16 H16A 109.3 . .
N7 C16 H16B 109.3 . .
C15 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C18 C17 N5 132.5(3) . .
C18 C17 C22 121.4(3) . .
N5 C17 C22 106.1(2) . .
C19 C18 C17 116.2(3) . .
C19 C18 H18 121.9 . .
C17 C18 H18 121.9 . .
C18 C19 C20 122.8(3) . .
C18 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C19 C20 C21 121.1(3) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C22 C21 C20 116.7(3) . .
C22 C21 H21 121.6 . .
C20 C21 H21 121.6 . .
C21 C22 C17 121.8(3) . .
C21 C22 N6 130.8(3) . .
C17 C22 N6 107.4(2) . .
N5 C23 N6 111.2(2) . .
N5 C23 C24 124.5(3) . .
N6 C23 C24 124.1(3) . .
N7 C24 C23 113.3(2) . .
N7 C24 H24A 108.9 . .
C23 C24 H24A 108.9 . .
N7 C24 H24B 108.9 . .
C23 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
O2 C25 O1 124.7(3) . .
O2 C25 C27 119.5(3) . .
O1 C25 C27 115.8(2) . .
C27 C26 C28 120.6(3) . 2_666
C27 C26 H26 119.7 . .
C28 C26 H26 119.7 2_666 .
C26 C27 C28 119.5(2) . .
C26 C27 C25 121.6(3) . .
C28 C27 C25 118.8(3) . .
C26 C28 C27 119.8(3) 2_666 .
C26 C28 H28 120.1 2_666 .
C27 C28 H28 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N8 C31 1.334(2) .
N8 C29 1.462(2) .
N8 C30 1.468(2) .
O3 C31 1.224(2) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31 0.9300 .
N8' C31' 1.327(2) .
N8' C30' 1.458(2) .
N8' C29' 1.467(2) .
O3' C31' 1.243(2) .
C29' H29D 0.9600 .
C29' H29E 0.9600 .
C29' H29F 0.9600 .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
C31' H31' 0.9300 .
O1 C25 1.261(3) .
O2 C25 1.228(3) .
N1 C7 1.332(3) .
N1 C1 1.385(4) .
N1 H1 0.8600 .
N2 C7 1.336(4) .
N2 C6 1.383(4) .
N2 H2D 0.8600 .
N3 C15 1.346(4) .
N3 C9 1.386(4) .
N3 H3D 0.8600 .
N4 C15 1.291(4) .
N4 C14 1.405(4) .
N5 C23 1.330(4) .
N5 C17 1.392(4) .
N5 H5D 0.8600 .
N6 C23 1.333(4) .
N6 C22 1.395(4) .
N7 C24 1.449(4) .
N7 C8 1.458(3) .
N7 C16 1.467(4) .
C1 C6 1.390(4) .
C1 C2 1.398(4) .
C2 C3 1.361(5) .
C2 H2 0.9300 .
C3 C4 1.402(5) .
C3 H3 0.9300 .
C4 C5 1.371(5) .
C4 H4 0.9300 .
C5 C6 1.378(4) .
C5 H5 0.9300 .
C7 C8 1.476(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.383(5) .
C9 C14 1.386(5) .
C10 C11 1.373(5) .
C10 H10 0.9300 .
C11 C12 1.406(6) .
C11 H11 0.9300 .
C12 C13 1.354(6) .
C12 H12 0.9300 .
C13 C14 1.390(5) .
C13 H13 0.9300 .
C15 C16 1.496(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.385(4) .
C17 C22 1.394(4) .
C18 C19 1.369(5) .
C18 H18 0.9300 .
C19 C20 1.384(5) .
C19 H19 0.9300 .
C20 C21 1.384(5) .
C20 H20 0.9300 .
C21 C22 1.372(4) .
C21 H21 0.9300 .
C23 C24 1.472(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C27 1.527(4) .
C26 C27 1.377(4) .
C26 C28 1.378(4) 2_666
C26 H26 0.9300 .
C27 C28 1.381(4) .
C28 C26 1.378(4) 2_666
C28 H28 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
N1 H1 N6 0.86 1.95 2.733(3) 151.1 2_655
N2 H2D O1 0.86 1.91 2.732(3) 160.2 .
N3 H3D O1 0.86 1.93 2.783(4) 170.9 .
N5 H5D O1 0.86 1.96 2.798(4) 165.0 .
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_4
C29 N8 C31 O3 0.2 . .
C30 N8 C31 O3 -179.9 . .
C30' N8' C31' O3' 179.9 . .
C29' N8' C31' O3' -0.1 . .
C7 N1 C1 C6 0.4(3) . .
C7 N1 C1 C2 179.3(3) . .
N1 C1 C2 C3 -178.5(3) . .
C6 C1 C2 C3 0.3(5) . .
C1 C2 C3 C4 -1.0(5) . .
C2 C3 C4 C5 1.2(6) . .
C3 C4 C5 C6 -0.8(6) . .
C4 C5 C6 N2 179.4(4) . .
C4 C5 C6 C1 0.1(5) . .
C7 N2 C6 C5 -179.3(4) . .
C7 N2 C6 C1 0.1(3) . .
N1 C1 C6 C5 179.1(3) . .
C2 C1 C6 C5 0.1(5) . .
N1 C1 C6 N2 -0.3(3) . .
C2 C1 C6 N2 -179.4(3) . .
C1 N1 C7 N2 -0.4(3) . .
C1 N1 C7 C8 178.0(3) . .
C6 N2 C7 N1 0.2(3) . .
C6 N2 C7 C8 -178.2(3) . .
C24 N7 C8 C7 -69.2(3) . .
C16 N7 C8 C7 164.6(2) . .
N1 C7 C8 N7 133.2(3) . .
N2 C7 C8 N7 -48.7(4) . .
C15 N3 C9 C10 178.3(3) . .
C15 N3 C9 C14 -1.9(3) . .
N3 C9 C10 C11 179.3(3) . .
C14 C9 C10 C11 -0.5(5) . .
C9 C10 C11 C12 -0.8(5) . .
C10 C11 C12 C13 1.4(5) . .
C11 C12 C13 C14 -0.6(5) . .
C10 C9 C14 C13 1.3(4) . .
N3 C9 C14 C13 -178.5(3) . .
C10 C9 C14 N4 -178.3(3) . .
N3 C9 C14 N4 1.9(3) . .
C12 C13 C14 C9 -0.7(5) . .
C12 C13 C14 N4 178.8(3) . .
C15 N4 C14 C9 -1.1(3) . .
C15 N4 C14 C13 179.3(3) . .
C14 N4 C15 N3 -0.1(3) . .
C14 N4 C15 C16 176.6(3) . .
C9 N3 C15 N4 1.3(3) . .
C9 N3 C15 C16 -175.5(2) . .
C24 N7 C16 C15 158.9(2) . .
C8 N7 C16 C15 -75.5(3) . .
N4 C15 C16 N7 146.1(3) . .
N3 C15 C16 N7 -37.4(3) . .
C23 N5 C17 C18 -178.8(3) . .
C23 N5 C17 C22 0.3(3) . .
N5 C17 C18 C19 -179.2(3) . .
C22 C17 C18 C19 1.7(5) . .
C17 C18 C19 C20 -0.9(5) . .
C18 C19 C20 C21 -0.7(6) . .
C19 C20 C21 C22 1.3(5) . .
C20 C21 C22 C17 -0.4(5) . .
C20 C21 C22 N6 -179.3(3) . .
C18 C17 C22 C21 -1.1(5) . .
N5 C17 C22 C21 179.6(3) . .
C18 C17 C22 N6 178.0(3) . .
N5 C17 C22 N6 -1.3(3) . .
C23 N6 C22 C21 -179.2(3) . .
C23 N6 C22 C17 1.8(3) . .
C17 N5 C23 N6 0.8(3) . .
C17 N5 C23 C24 -174.4(3) . .
C22 N6 C23 N5 -1.7(3) . .
C22 N6 C23 C24 173.6(3) . .
C8 N7 C24 C23 154.0(2) . .
C16 N7 C24 C23 -80.3(3) . .
N5 C23 C24 N7 -28.7(4) . .
N6 C23 C24 N7 156.7(3) . .
C28 C26 C27 C28 0.3(5) 2_666 .
C28 C26 C27 C25 178.0(3) 2_666 .
O2 C25 C27 C26 167.4(3) . .
O1 C25 C27 C26 -13.0(4) . .
O2 C25 C27 C28 -14.9(4) . .
O1 C25 C27 C28 164.7(3) . .
C26 C27 C28 C26 -0.3(5) . 2_666
C25 C27 C28 C26 -178.0(3) . 2_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144716
