#------------------------------------------------------------------------------
#$Date: 2021-01-02 03:35:51 +0200 (Sat, 02 Jan 2021) $
#$Revision: 260357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559903.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_1559903
loop_
_publ_author_name
'Khadivjam, Tinasadat'
'Che-Quang, Huy'
'Maris, Thierry'
'Ajoyan, Zvart'
'Howarth, Ashlee J.'
'Wuest, James D.'
_publ_section_title
;
 Modular Construction of Porous Hydrogen-Bonded Molecular Materials from
 Melams
;
_journal_issue                   31
_journal_name_full               'Chemistry-A European Journal'
_journal_page_first              7026
_journal_page_last               7040
_journal_paper_doi               10.1002/chem.202000186
_journal_volume                  26
_journal_year                    2020
_chemical_formula_moiety         'C24 H27 N33'
_chemical_formula_sum            'C24 H27 N33'
_chemical_formula_weight         777.78
_chemical_name_systematic
;
N2,N2',N2''-(benzene-1,3,5-triyl)tris[N2-(4,6-diamino-1,3,5-triazin-2-yl)
-1,3,5-triazine-2,4,6-triamine] unknown solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.839(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.648(3)
_cell_length_b                   34.503(3)
_cell_length_c                   17.4110(15)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.123
_cell_measurement_theta_min      2.939
_cell_volume                     16954(3)
_computing_cell_refinement
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD Area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker Pt135 Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            175817
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.279
_diffrn_reflns_theta_min         2.022
_diffrn_source                   'Rotating Anode'
_diffrn_source_target            Cu
_diffrn_source_type              'Microstar Rotating Anode'
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.1114 before and 0.0939 after correction. 
The Ratio of minimum to maximum transmission is 0.7703. 
The λ/2 correction factor is 0.0015.'
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.609
_exptl_crystal_description       Block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         16056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0969
_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)+(0.3450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3721
_refine_ls_wR_factor_ref         0.3901
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13025
_reflns_number_total             16056
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            melam_9_11_dmso_jw1691_sq.cif
_cod_data_source_block           jw1691_sq_sq
_cod_database_code               1559903
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -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 0.41120(6) 0.70604(5) 0.06108(12) 0.0564(4) Uani 1 1 d . . . . .
N2 N 0.47953(6) 0.67491(5) 0.13843(10) 0.0533(4) Uani 1 1 d . . . . .
N3 N 0.53159(7) 0.64764(7) 0.07116(11) 0.0662(5) Uani 1 1 d . . . . .
N4 N 0.46157(8) 0.68063(8) -0.00386(12) 0.0761(6) Uani 1 1 d . . . . .
N5 N 0.54987(7) 0.64607(6) 0.21008(11) 0.0602(4) Uani 1 1 d . . . . .
H5A H 0.576469 0.634013 0.212808 0.072 Uiso 1 1 calc R . . . .
H5B H 0.542902 0.651433 0.254557 0.072 Uiso 1 1 calc R . . . .
N6 N 0.50975(11) 0.65082(12) -0.06554(15) 0.1075(11) Uani 1 1 d . . . . .
H6A H 0.535469 0.637873 -0.064678 0.129 Uiso 1 1 calc R . . . .
H6B H 0.489765 0.658249 -0.111859 0.129 Uiso 1 1 calc R . . . .
N7 N 0.35407(7) 0.74746(5) -0.01834(13) 0.0633(5) Uani 1 1 d . . . . .
N8 N 0.38014(11) 0.80472(11) -0.0685(3) 0.1369(17) Uani 1 1 d . . . . .
N9 N 0.43610(9) 0.76262(9) 0.0148(3) 0.1143(13) Uani 1 1 d . . . . .
N10 N 0.30073(9) 0.79053(7) -0.09645(17) 0.0880(7) Uani 1 1 d . . . . .
H10A H 0.293776 0.811818 -0.125532 0.106 Uiso 1 1 calc R . . . .
H10B H 0.277886 0.775411 -0.091449 0.106 Uiso 1 1 calc R . . . .
N11 N 0.45868(14) 0.81628(17) -0.0379(5) 0.215(4) Uani 1 1 d . . . . .
H11A H 0.452713 0.837675 -0.066819 0.258 Uiso 1 1 calc R . . . .
H11B H 0.488159 0.809461 -0.013164 0.258 Uiso 1 1 calc R . . . .
N12 N 0.33060(7) 0.60033(4) 0.15161(9) 0.0527(4) Uani 1 1 d . . . . .
N13 N 0.29225(8) 0.59451(5) 0.01410(11) 0.0637(5) Uani 1 1 d . . . . .
N14 N 0.29690(10) 0.53420(6) -0.05100(12) 0.0781(7) Uani 1 1 d . . . . .
N15 N 0.33828(10) 0.54283(6) 0.09010(13) 0.0784(6) Uani 1 1 d . . . . .
N16 N 0.25369(14) 0.58516(7) -0.12115(16) 0.1155(13) Uani 1 1 d . . . . .
H16A H 0.243431 0.609218 -0.124251 0.139 Uiso 1 1 calc R . . . .
H16B H 0.245920 0.570357 -0.164388 0.139 Uiso 1 1 calc R . . . .
N17 N 0.34344(16) 0.48554(8) 0.02412(16) 0.1202(14) Uani 1 1 d . . . . .
H17A H 0.361640 0.476053 0.070104 0.144 Uiso 1 1 calc R . . . .
H17B H 0.336334 0.471257 -0.019849 0.144 Uiso 1 1 calc R . . . .
N18 N 0.36307(7) 0.59797(5) 0.28959(11) 0.0539(4) Uani 1 1 d . . . . .
N19 N 0.33237(8) 0.55383(6) 0.36587(12) 0.0667(5) Uani 1 1 d . . . . .
N20 N 0.29999(9) 0.55552(6) 0.22216(12) 0.0723(6) Uani 1 1 d . . . . .
N21 N 0.38883(8) 0.59796(6) 0.42793(12) 0.0678(5) Uani 1 1 d . . . . .
H21A H 0.388128 0.588939 0.474828 0.081 Uiso 1 1 calc R . . . .
H21B H 0.408080 0.617105 0.426056 0.081 Uiso 1 1 calc R . . . .
N22 N 0.27288(13) 0.51165(9) 0.29774(17) 0.1074(11) Uani 1 1 d . . . . .
H22A H 0.273356 0.501466 0.344326 0.129 Uiso 1 1 calc R . . . .
H22B H 0.253046 0.502707 0.252652 0.129 Uiso 1 1 calc R . . . .
N23 N 0.31289(7) 0.73461(5) 0.22889(10) 0.0541(4) Uani 1 1 d . . . . .
N24 N 0.27642(8) 0.75788(7) 0.31633(12) 0.0706(5) Uani 1 1 d . . . . .
N25 N 0.28454(14) 0.72400(8) 0.43969(17) 0.1049(10) Uani 1 1 d . . . . .
N26 N 0.32231(9) 0.69985(6) 0.34640(12) 0.0699(5) Uani 1 1 d . . . . .
N27 N 0.24068(14) 0.78034(10) 0.40764(19) 0.1106(11) Uani 1 1 d . . . . .
H27A H 0.228593 0.799618 0.374659 0.133 Uiso 1 1 calc R . . . .
H27B H 0.234712 0.778398 0.453989 0.133 Uiso 1 1 calc R . . . .
N28 N 0.33008(18) 0.66861(9) 0.46497(18) 0.1200(13) Uani 1 1 d . . . . .
H28A H 0.348087 0.651280 0.451506 0.144 Uiso 1 1 calc R . . . .
H28B H 0.323961 0.666543 0.511167 0.144 Uiso 1 1 calc R . . . .
N29 N 0.26974(7) 0.77465(5) 0.12540(11) 0.0572(4) Uani 1 1 d . . . . .
N30 N 0.29450(8) 0.84037(6) 0.12032(16) 0.0750(6) Uani 1 1 d . . . . .
N31 N 0.33698(8) 0.79834(6) 0.22630(14) 0.0728(6) Uani 1 1 d . . . . .
N32 N 0.22686(9) 0.81631(6) 0.02820(13) 0.0721(5) Uani 1 1 d . . . . .
H32A H 0.221498 0.839196 0.004869 0.087 Uiso 1 1 calc R . . . .
H32B H 0.207151 0.797032 0.009270 0.087 Uiso 1 1 calc R . . . .
N33 N 0.36187(13) 0.86103(8) 0.2142(3) 0.1272(14) Uani 1 1 d . . . . .
H33A H 0.358528 0.883230 0.188157 0.153 Uiso 1 1 calc R . . . .
H33B H 0.386051 0.857486 0.257928 0.153 Uiso 1 1 calc R . . . .
C1 C 0.38160(7) 0.69223(5) 0.10542(11) 0.0474(4) Uani 1 1 d . . . . .
C2 C 0.37147(7) 0.65293(5) 0.10664(11) 0.0493(4) Uani 1 1 d . . . . .
H2 H 0.384785 0.634752 0.078753 0.059 Uiso 1 1 calc R . . . .
C3 C 0.34158(8) 0.64085(5) 0.14932(11) 0.0495(4) Uani 1 1 d . . . . .
C4 C 0.32060(7) 0.66677(5) 0.18927(11) 0.0475(4) Uani 1 1 d . . . . .
H4 H 0.298433 0.658144 0.215035 0.057 Uiso 1 1 calc R . . . .
C5 C 0.33314(7) 0.70605(5) 0.19040(11) 0.0468(4) Uani 1 1 d . . . . .
C6 C 0.36333(7) 0.71864(5) 0.14887(12) 0.0505(4) Uani 1 1 d . . . . .
H6 H 0.371641 0.745271 0.149896 0.061 Uiso 1 1 calc R . . . .
C7 C 0.39963(9) 0.74048(7) 0.01556(17) 0.0657(6) Uani 1 1 d . . . . .
C8 C 0.42330(13) 0.79436(14) -0.0318(4) 0.140(2) Uani 1 1 d . . . . .
C9 C 0.34517(12) 0.78132(9) -0.0605(2) 0.0903(9) Uani 1 1 d . . . . .
C10 C 0.45339(8) 0.68658(6) 0.06516(13) 0.0558(5) Uani 1 1 d . . . . .
C11 C 0.51986(8) 0.65628(6) 0.13799(12) 0.0551(5) Uani 1 1 d . . . . .
C12 C 0.50108(10) 0.65914(10) 0.00310(16) 0.0778(7) Uani 1 1 d . . . . .
C13 C 0.31945(9) 0.57775(6) 0.08049(13) 0.0593(5) Uani 1 1 d . . . . .
C14 C 0.32618(13) 0.52252(7) 0.02100(16) 0.0826(8) Uani 1 1 d . . . . .
C15 C 0.28113(11) 0.57106(7) -0.05058(14) 0.0737(7) Uani 1 1 d . . . . .
C16 C 0.33196(8) 0.58361(5) 0.22570(12) 0.0539(5) Uani 1 1 d . . . . .
C17 C 0.36103(9) 0.58280(6) 0.36047(13) 0.0583(5) Uani 1 1 d . . . . .
C18 C 0.30288(11) 0.54131(8) 0.29543(16) 0.0754(7) Uani 1 1 d . . . . .
C19 C 0.30547(8) 0.77183(6) 0.19122(12) 0.0547(5) Uani 1 1 d . . . . .
C20 C 0.26454(9) 0.81087(6) 0.09169(14) 0.0622(5) Uani 1 1 d . . . . .
C21 C 0.33028(11) 0.83272(7) 0.1873(2) 0.0785(7) Uani 1 1 d . . . . .
C22 C 0.30333(9) 0.72972(7) 0.30121(13) 0.0601(5) Uani 1 1 d . . . . .
C23 C 0.31180(15) 0.69842(9) 0.41466(18) 0.0931(10) Uani 1 1 d . . . . .
C24 C 0.26826(13) 0.75385(9) 0.38721(18) 0.0852(8) Uani 1 1 d . . . . .
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
C7 N1 C1 120.31(17) . .
C10 N1 C1 120.20(16) . .
C10 N1 C7 119.42(17) . .
C10 N2 C11 113.00(17) . .
C12 N3 C11 115.1(2) . .
C10 N4 C12 113.5(2) . .
C7 N7 C9 113.6(2) . .
C8 N8 C9 117.2(3) . .
C7 N9 C8 113.2(3) . .
C13 N12 C3 120.36(16) . .
C16 N12 C3 118.83(16) . .
C16 N12 C13 120.80(17) . .
C13 N13 C15 113.37(18) . .
C14 N14 C15 113.57(19) . .
C13 N15 C14 112.2(2) . .
C16 N18 C17 114.29(18) . .
C17 N19 C18 115.3(2) . .
C16 N20 C18 112.4(2) . .
C5 N23 C19 115.74(16) . .
C22 N23 C5 125.28(17) . .
C22 N23 C19 118.82(16) . .
C22 N24 C24 113.3(2) . .
C23 N25 C24 113.6(2) . .
C22 N26 C23 113.1(2) . .
C19 N29 C20 113.5(2) . .
C21 N30 C20 115.5(2) . .
C19 N31 C21 113.7(2) . .
C2 C1 N1 120.61(16) . .
C2 C1 C6 120.46(18) . .
C6 C1 N1 118.93(18) . .
C3 C2 C1 118.62(16) . .
C2 C3 N12 119.68(16) . .
C2 C3 C4 122.18(17) . .
C4 C3 N12 118.12(18) . .
C3 C4 C5 118.08(18) . .
C4 C5 N23 121.79(18) . .
C6 C5 N23 117.56(17) . .
C6 C5 C4 120.49(16) . .
C5 C6 C1 119.98(18) . .
N7 C7 N1 116.4(2) . .
N7 C7 N9 128.0(2) . .
N9 C7 N1 115.6(2) . .
N8 C8 N9 125.2(3) . .
N8 C8 N11 119.4(3) . .
N11 C8 N9 115.4(4) . .
N8 C9 N7 122.6(3) . .
N10 C9 N7 117.7(3) . .
N10 C9 N8 119.7(2) . .
N2 C10 N1 116.11(18) . .
N4 C10 N1 116.1(2) . .
N4 C10 N2 127.7(2) . .
N3 C11 N2 124.77(19) . .
N5 C11 N2 116.75(18) . .
N5 C11 N3 118.48(19) . .
N3 C12 N4 125.6(2) . .
N3 C12 N6 118.5(2) . .
N6 C12 N4 115.9(2) . .
N13 C13 N12 116.16(18) . .
N15 C13 N12 114.62(19) . .
N15 C13 N13 129.2(2) . .
N14 C14 N17 116.2(2) . .
N15 C14 N14 126.6(2) . .
N15 C14 N17 117.2(2) . .
N13 C15 N14 125.0(2) . .
N16 C15 N13 118.3(2) . .
N16 C15 N14 116.7(2) . .
N18 C16 N12 116.19(18) . .
N18 C16 N20 128.09(19) . .
N20 C16 N12 115.69(18) . .
N19 C17 N18 124.0(2) . .
N21 C17 N18 117.82(19) . .
N21 C17 N19 118.18(19) . .
N19 C18 N20 125.7(2) . .
N19 C18 N22 117.6(2) . .
N20 C18 N22 116.7(2) . .
N29 C19 N23 116.11(19) . .
N29 C19 N31 128.7(2) . .
N31 C19 N23 115.09(19) . .
N30 C20 N29 123.9(2) . .
N32 C20 N29 116.3(2) . .
N32 C20 N30 119.8(2) . .
N30 C21 N31 124.4(2) . .
N33 C21 N30 116.4(3) . .
N33 C21 N31 119.1(3) . .
N24 C22 N23 113.13(19) . .
N26 C22 N23 118.12(18) . .
N26 C22 N24 128.7(2) . .
N26 C23 N25 126.5(3) . .
N26 C23 N28 117.0(3) . .
N28 C23 N25 116.6(3) . .
N24 C24 N25 124.8(2) . .
N24 C24 N27 118.1(3) . .
N27 C24 N25 117.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.417(3) .
N1 C7 1.411(3) .
N1 C10 1.402(3) .
N2 C10 1.336(3) .
N2 C11 1.360(3) .
N3 C11 1.346(3) .
N3 C12 1.313(3) .
N4 C10 1.313(3) .
N4 C12 1.360(4) .
N5 C11 1.344(3) .
N6 C12 1.328(3) .
N7 C7 1.320(3) .
N7 C9 1.362(3) .
N8 C8 1.293(5) .
N8 C9 1.354(4) .
N9 C7 1.327(4) .
N9 C8 1.346(4) .
N10 C9 1.313(4) .
N11 C8 1.324(5) .
N12 C3 1.438(2) .
N12 C13 1.414(3) .
N12 C16 1.402(2) .
N13 C13 1.323(3) .
N13 C15 1.343(3) .
N14 C14 1.349(3) .
N14 C15 1.356(3) .
N15 C13 1.317(3) .
N15 C14 1.343(3) .
N16 C15 1.340(3) .
N17 C14 1.370(3) .
N18 C16 1.306(3) .
N18 C17 1.359(3) .
N19 C17 1.334(3) .
N19 C18 1.341(3) .
N20 C16 1.344(3) .
N20 C18 1.345(3) .
N21 C17 1.319(3) .
N22 C18 1.364(3) .
N23 C5 1.424(2) .
N23 C19 1.428(3) .
N23 C22 1.383(3) .
N24 C22 1.334(3) .
N24 C24 1.336(3) .
N25 C23 1.356(4) .
N25 C24 1.363(4) .
N26 C22 1.314(3) .
N26 C23 1.319(3) .
N27 C24 1.345(4) .
N28 C23 1.352(4) .
N29 C19 1.304(3) .
N29 C20 1.369(3) .
N30 C20 1.342(4) .
N30 C21 1.340(4) .
N31 C19 1.316(3) .
N31 C21 1.351(4) .
N32 C20 1.322(3) .
N33 C21 1.335(4) .
C1 C2 1.390(3) .
C1 C6 1.396(3) .
C2 C3 1.384(3) .
C3 C4 1.391(3) .
C4 C5 1.404(3) .
C5 C6 1.382(3) .
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
_geom_hbond_publ_flag
N5 H5A N18 0.88 2.19 3.067(3) 172.5 2_655 yes
N5 H5B N2 0.88 2.31 3.180(2) 170.8 2_655 yes
N10 H10B N29 0.88 2.19 3.005(3) 153.0 7_565 yes
N16 H16A N30 0.88 2.08 2.942(3) 164.8 7_565 yes
N17 H17B N19 0.88 2.14 2.998(3) 165.0 6_565 yes
N21 H21B N3 0.88 2.06 2.912(3) 161.7 2_655 yes
N22 H22A N14 0.88 2.13 2.966(3) 158.0 6_566 yes
N27 H27B N25 0.88 2.10 2.977(4) 175.5 7_566 yes
N28 H28A N21 0.88 2.31 3.175(4) 169.6 . yes
N32 H32A N13 0.88 2.33 3.174(3) 161.1 7_565 yes
N32 H32B N7 0.88 2.42 3.221(3) 151.7 7_565 yes
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
N1 C1 C2 C3 -178.62(19) . . . .
N1 C1 C6 C5 177.87(18) . . . .
N12 C3 C4 C5 176.89(17) . . . .
N23 C5 C6 C1 -175.60(18) . . . .
C1 N1 C7 N7 -34.3(3) . . . .
C1 N1 C7 N9 143.2(3) . . . .
C1 N1 C10 N2 -42.9(3) . . . .
C1 N1 C10 N4 134.4(2) . . . .
C1 C2 C3 N12 -179.90(18) . . . .
C1 C2 C3 C4 1.5(3) . . . .
C2 C1 C6 C5 -3.1(3) . . . .
C2 C3 C4 C5 -4.5(3) . . . .
C3 N12 C13 N13 -40.5(3) . . . .
C3 N12 C13 N15 138.9(2) . . . .
C3 N12 C16 N18 -32.3(3) . . . .
C3 N12 C16 N20 145.8(2) . . . .
C3 C4 C5 N23 179.09(18) . . . .
C3 C4 C5 C6 3.7(3) . . . .
C4 C5 C6 C1 0.0(3) . . . .
C5 N23 C19 N29 75.2(2) . . . .
C5 N23 C19 N31 -102.3(2) . . . .
C5 N23 C22 N24 -168.0(2) . . . .
C5 N23 C22 N26 14.1(4) . . . .
C6 C1 C2 C3 2.3(3) . . . .
C7 N1 C1 C2 138.5(2) . . . .
C7 N1 C1 C6 -42.5(3) . . . .
C7 N1 C10 N2 134.1(2) . . . .
C7 N1 C10 N4 -48.6(3) . . . .
C7 N7 C9 N8 1.9(6) . . . .
C7 N7 C9 N10 179.8(3) . . . .
C7 N9 C8 N8 4.6(10) . . . .
C7 N9 C8 N11 -176.5(7) . . . .
C8 N8 C9 N7 -2.2(8) . . . .
C8 N8 C9 N10 179.9(5) . . . .
C8 N9 C7 N1 177.8(4) . . . .
C8 N9 C7 N7 -5.1(7) . . . .
C9 N7 C7 N1 179.2(3) . . . .
C9 N7 C7 N9 2.0(5) . . . .
C9 N8 C8 N9 -1.3(11) . . . .
C9 N8 C8 N11 179.9(7) . . . .
C10 N1 C1 C2 -44.5(3) . . . .
C10 N1 C1 C6 134.5(2) . . . .
C10 N1 C7 N7 148.7(2) . . . .
C10 N1 C7 N9 -33.8(4) . . . .
C10 N2 C11 N3 -4.5(3) . . . .
C10 N2 C11 N5 175.3(2) . . . .
C10 N4 C12 N3 -5.8(5) . . . .
C10 N4 C12 N6 177.1(3) . . . .
C11 N2 C10 N1 180.00(19) . . . .
C11 N2 C10 N4 3.0(4) . . . .
C11 N3 C12 N4 4.5(5) . . . .
C11 N3 C12 N6 -178.4(3) . . . .
C12 N3 C11 N2 1.1(4) . . . .
C12 N3 C11 N5 -178.7(3) . . . .
C12 N4 C10 N1 -175.3(3) . . . .
C12 N4 C10 N2 1.7(4) . . . .
C13 N12 C3 C2 -44.1(3) . . . .
C13 N12 C3 C4 134.5(2) . . . .
C13 N12 C16 N18 146.7(2) . . . .
C13 N12 C16 N20 -35.3(3) . . . .
C13 N13 C15 N14 -2.3(5) . . . .
C13 N13 C15 N16 -180.0(3) . . . .
C13 N15 C14 N14 -2.5(5) . . . .
C13 N15 C14 N17 -179.4(4) . . . .
C14 N14 C15 N13 -0.8(5) . . . .
C14 N14 C15 N16 176.9(4) . . . .
C14 N15 C13 N12 179.3(3) . . . .
C14 N15 C13 N13 -1.4(5) . . . .
C15 N13 C13 N12 -177.1(2) . . . .
C15 N13 C13 N15 3.6(4) . . . .
C15 N14 C14 N15 3.4(6) . . . .
C15 N14 C14 N17 -179.7(4) . . . .
C16 N12 C3 C2 134.8(2) . . . .
C16 N12 C3 C4 -46.5(3) . . . .
C16 N12 C13 N13 140.6(2) . . . .
C16 N12 C13 N15 -40.0(3) . . . .
C16 N18 C17 N19 4.5(3) . . . .
C16 N18 C17 N21 -174.8(2) . . . .
C16 N20 C18 N19 2.6(5) . . . .
C16 N20 C18 N22 -177.8(3) . . . .
C17 N18 C16 N12 175.73(19) . . . .
C17 N18 C16 N20 -2.1(4) . . . .
C17 N19 C18 N20 -0.4(5) . . . .
C17 N19 C18 N22 179.9(3) . . . .
C18 N19 C17 N18 -3.4(4) . . . .
C18 N19 C17 N21 175.9(3) . . . .
C18 N20 C16 N12 -179.0(2) . . . .
C18 N20 C16 N18 -1.2(4) . . . .
C19 N23 C5 C4 -145.37(19) . . . .
C19 N23 C5 C6 30.1(3) . . . .
C19 N23 C22 N24 16.9(3) . . . .
C19 N23 C22 N26 -161.0(2) . . . .
C19 N29 C20 N30 3.5(3) . . . .
C19 N29 C20 N32 -175.1(2) . . . .
C19 N31 C21 N30 1.8(4) . . . .
C19 N31 C21 N33 -175.5(3) . . . .
C20 N29 C19 N23 -179.59(18) . . . .
C20 N29 C19 N31 -2.5(3) . . . .
C20 N30 C21 N31 -0.9(5) . . . .
C20 N30 C21 N33 176.5(3) . . . .
C21 N30 C20 N29 -1.9(4) . . . .
C21 N30 C20 N32 176.6(3) . . . .
C21 N31 C19 N23 177.2(2) . . . .
C21 N31 C19 N29 0.1(4) . . . .
C22 N23 C5 C4 39.4(3) . . . .
C22 N23 C5 C6 -145.1(2) . . . .
C22 N23 C19 N29 -109.2(2) . . . .
C22 N23 C19 N31 73.3(3) . . . .
C22 N24 C24 N25 -1.1(5) . . . .
C22 N24 C24 N27 -178.7(3) . . . .
C22 N26 C23 N25 0.0(6) . . . .
C22 N26 C23 N28 -179.8(4) . . . .
C23 N25 C24 N24 1.9(6) . . . .
C23 N25 C24 N27 179.6(4) . . . .
C23 N26 C22 N23 178.6(3) . . . .
C23 N26 C22 N24 1.1(5) . . . .
C24 N24 C22 N23 -178.2(3) . . . .
C24 N24 C22 N26 -0.6(5) . . . .
C24 N25 C23 N26 -1.4(7) . . . .
C24 N25 C23 N28 178.4(4) . . . .
