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#$Date: 2022-03-10 11:42:46 +0200 (Thu, 10 Mar 2022) $
#$Revision: 273597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/47/8104720.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_8104720
loop_
_publ_author_name
'Xiong, Ying'
'An, Ya'
_publ_section_title
;
 Crystal structure of N′,
 N‴-((propane-2,2-diylbis(1H-pyrrole-5,2-diyl))bis
 (methaneylylidene))di(picolinohydrazide) -- water -- methanol (1/1/1),
 C25H24N8O2·H2O·CH3OH
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              811
_journal_page_last               813
_journal_paper_doi               10.1515/ncrs-2021-0083
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'H2 O, C25 H24 N8 O2, C H4 O'
_chemical_formula_sum            'C26 H30 N8 O4'
_chemical_formula_weight         518.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                99.439(3)
_cell_angle_beta                 102.525(3)
_cell_angle_gamma                95.309(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0277(6)
_cell_length_b                   11.1460(10)
_cell_length_c                   15.8921(13)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      31.62
_cell_measurement_theta_min      2.50
_cell_volume                     1357.2(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX2 (Brucker, 2012)[2]'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Diamond 4.0[4]'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)[1]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)[3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27672
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.622
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+0.3050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3694
_reflns_number_total             4718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0083_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1357.17(19)
_cod_database_code               8104720
_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_max   0.982
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), N2(H2), N7(H7), C10(H10), C9(H9), C7(H7A), C19(H19), C16(H16),
  C17(H17), C22(H22), C4(H4A), C23(H23), C24(H24), C3(H3), C1(H1), C2(H2A),
 C25(H25)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
loop_
_space_group_symop_operation_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_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
C1 C -0.3223(3) 0.6131(2) 0.57337(17) 0.0812(7) Uani 1 1 d . . . . .
H1 H -0.432585 0.598585 0.582223 0.097 Uiso 1 1 calc R U . . .
C2 C -0.2994(4) 0.6753(2) 0.50789(17) 0.0870(8) Uani 1 1 d . . . . .
H2A H -0.392308 0.703307 0.474251 0.104 Uiso 1 1 calc R U . . .
C3 C -0.1394(4) 0.6954(2) 0.49278(16) 0.0805(7) Uani 1 1 d . . . . .
H3 H -0.121949 0.735910 0.448088 0.097 Uiso 1 1 calc R U . . .
C4 C -0.0033(3) 0.65448(18) 0.54501(14) 0.0650(5) Uani 1 1 d . . . . .
H4A H 0.107478 0.666866 0.536441 0.078 Uiso 1 1 calc R U . . .
C5 C -0.0369(2) 0.59478(16) 0.61019(12) 0.0519(5) Uani 1 1 d . . . . .
C6 C 0.1080(2) 0.55119(16) 0.66892(12) 0.0493(4) Uani 1 1 d . . . . .
C7 C 0.1355(2) 0.35526(15) 0.81879(11) 0.0416(4) Uani 1 1 d . . . . .
H7A H 0.018247 0.334628 0.813312 0.050 Uiso 1 1 calc R U . . .
C8 C 0.25676(19) 0.30442(14) 0.87897(10) 0.0376(4) Uani 1 1 d . . . . .
C9 C 0.2287(2) 0.22280(16) 0.93163(11) 0.0431(4) Uani 1 1 d . . . . .
H9 H 0.121957 0.189063 0.936981 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3893(2) 0.19919(15) 0.97598(10) 0.0410(4) Uani 1 1 d . . . . .
H10 H 0.408044 0.146643 1.015902 0.049 Uiso 1 1 calc R U . . .
C11 C 0.51403(19) 0.26690(14) 0.95040(9) 0.0349(3) Uani 1 1 d . . . . .
C12 C 0.70818(19) 0.27080(15) 0.97600(10) 0.0391(4) Uani 1 1 d . . . . .
C13 C 0.7997(2) 0.38913(16) 0.96031(13) 0.0508(4) Uani 1 1 d . . . . .
H13A H 0.767419 0.392961 0.899100 0.076 Uiso 1 1 calc R U . . .
H13B H 0.922039 0.389835 0.977879 0.076 Uiso 1 1 calc R U . . .
H13C H 0.766926 0.458697 0.994125 0.076 Uiso 1 1 calc R U . . .
C14 C 0.7629(2) 0.2662(2) 1.07434(11) 0.0590(5) Uani 1 1 d . . . . .
H14A H 0.727920 0.334863 1.107982 0.088 Uiso 1 1 calc R U . . .
H14B H 0.885716 0.269435 1.091475 0.088 Uiso 1 1 calc R U . . .
H14C H 0.709075 0.191271 1.084866 0.088 Uiso 1 1 calc R U . . .
C15 C 0.75727(18) 0.15935(14) 0.92312(10) 0.0360(4) Uani 1 1 d . . . . .
C16 C 0.8068(2) 0.05243(15) 0.94682(11) 0.0433(4) Uani 1 1 d . . . . .
H16 H 0.821561 0.033854 1.002701 0.052 Uiso 1 1 calc R U . . .
C17 C 0.8311(2) -0.02357(15) 0.87245(11) 0.0465(4) Uani 1 1 d . . . . .
H17 H 0.864545 -0.101516 0.869927 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7965(2) 0.03797(15) 0.80373(11) 0.0411(4) Uani 1 1 d . . . . .
C19 C 0.7966(2) 0.00139(16) 0.71296(11) 0.0478(4) Uani 1 1 d . . . . .
H19 H 0.825804 -0.075026 0.692550 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7046(2) 0.11228(16) 0.51743(11) 0.0473(4) Uani 1 1 d . . . . .
C21 C 0.6942(2) 0.06105(16) 0.42340(11) 0.0474(4) Uani 1 1 d . . . . .
C22 C 0.6441(3) 0.12944(18) 0.36020(12) 0.0551(5) Uani 1 1 d . . . . .
H22 H 0.614239 0.207428 0.375127 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6390(3) 0.0801(2) 0.27423(13) 0.0650(5) Uani 1 1 d . . . . .
H23 H 0.607660 0.124994 0.230204 0.078 Uiso 1 1 calc R U . . .
C24 C 0.6801(3) -0.0344(2) 0.25461(14) 0.0783(7) Uani 1 1 d . . . . .
H24 H 0.677467 -0.069721 0.197029 0.094 Uiso 1 1 calc R U . . .
C25 C 0.7258(4) -0.0974(2) 0.32167(15) 0.1008(10) Uani 1 1 d . . . . .
H25 H 0.752298 -0.176568 0.307521 0.121 Uiso 1 1 calc R U . . .
C26 C 0.6456(3) 0.6318(2) 0.81117(16) 0.0762(6) Uani 1 1 d . . . . .
H26A H 0.624151 0.675524 0.763499 0.114 Uiso 1 1 calc R U . . .
H26B H 0.765507 0.622303 0.826092 0.114 Uiso 1 1 calc R U . . .
H26C H 0.615022 0.676891 0.861188 0.114 Uiso 1 1 calc R U . . .
N1 N -0.1930(2) 0.57254(16) 0.62493(12) 0.0649(5) Uani 1 1 d . . . . .
N2 N 0.05951(18) 0.47236(13) 0.71707(10) 0.0492(4) Uani 1 1 d . . . . .
H2 H -0.047667 0.449901 0.713333 0.059 Uiso 1 1 calc R U . . .
N3 N 0.18594(17) 0.42816(13) 0.77277(9) 0.0451(3) Uani 1 1 d . . . . .
N4 N 0.43204(16) 0.33079(12) 0.89104(8) 0.0368(3) Uani 1 1 d . . . . .
H4 H 0.482456 0.380037 0.865151 0.044 Uiso 1 1 calc R U . . .
N5 N 0.75206(16) 0.14919(12) 0.83572(8) 0.0370(3) Uani 1 1 d . . . . .
H5 H 0.724848 0.204515 0.805237 0.044 Uiso 1 1 calc R U . . .
N6 N 0.7561(2) 0.07492(13) 0.66045(9) 0.0488(4) Uani 1 1 d . . . . .
N7 N 0.7501(2) 0.03581(14) 0.57327(9) 0.0543(4) Uani 1 1 d . . . . .
H7 H 0.774863 -0.035731 0.554743 0.065 Uiso 1 1 calc R U . . .
N8 N 0.7347(3) -0.05211(16) 0.40564(11) 0.0768(6) Uani 1 1 d . . . . .
O1W O 0.71898(17) 0.33384(12) 0.72441(8) 0.0531(3) Uani 1 1 d G . . . .
H1WA H 0.649063 0.386600 0.724802 0.080 Uiso 1 1 d G U . . .
H1WB H 0.691171 0.292739 0.672263 0.080 Uiso 1 1 d G U . . .
O2 O 0.6743(2) 0.21661(12) 0.54120(8) 0.0643(4) Uani 1 1 d . . . . .
O3 O 0.54674(16) 0.51597(12) 0.78598(10) 0.0624(4) Uani 1 1 d . . . . .
H3A H 0.448551 0.522758 0.760659 0.094 Uiso 1 1 calc R U . . .
O4 O 0.25921(17) 0.58576(13) 0.67175(10) 0.0682(4) 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 0.0033 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
H1WA O1W H1WB 104.5 . .
C11 N4 H4 125.1 . .
C11 N4 C8 109.72(12) . .
C8 N4 H4 125.1 . .
C15 N5 H5 125.0 . .
C15 N5 C18 110.05(13) . .
C18 N5 H5 125.0 . .
C26 O3 H3A 109.5 . .
C7 N3 N2 116.69(14) . .
C19 N6 N7 118.11(14) . .
N3 N2 H2 120.9 . .
C6 N2 N3 118.28(14) . .
C6 N2 H2 120.9 . .
N6 N7 H7 120.8 . .
C20 N7 N6 118.30(14) . .
C20 N7 H7 120.8 . .
N4 C11 C10 107.18(13) . .
N4 C11 C12 123.42(13) . .
C10 C11 C12 129.33(14) . .
C11 C10 H10 125.9 . .
C11 C10 C9 108.13(14) . .
C9 C10 H10 125.9 . .
N5 C15 C12 122.20(13) . .
N5 C15 C16 106.92(14) . .
C16 C15 C12 130.85(14) . .
N4 C8 C7 122.94(14) . .
C9 C8 N4 107.23(14) . .
C9 C8 C7 129.81(15) . .
C10 C9 H9 126.1 . .
C8 C9 C10 107.73(14) . .
C8 C9 H9 126.1 . .
N5 C18 C19 121.87(14) . .
N5 C18 C17 107.29(14) . .
C17 C18 C19 130.80(16) . .
N3 C7 C8 121.08(15) . .
N3 C7 H7A 119.5 . .
C8 C7 H7A 119.5 . .
N6 C19 C18 119.23(15) . .
N6 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C11 C12 C13 111.20(13) . .
C11 C12 C14 108.69(13) . .
C15 C12 C11 108.61(12) . .
C15 C12 C13 110.59(13) . .
C15 C12 C14 109.16(14) . .
C13 C12 C14 108.55(14) . .
C15 C16 H16 125.9 . .
C15 C16 C17 108.25(14) . .
C17 C16 H16 125.9 . .
C5 N1 C1 116.8(2) . .
C18 C17 C16 107.49(14) . .
C18 C17 H17 126.3 . .
C16 C17 H17 126.3 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C25 N8 C21 116.35(18) . .
N8 C21 C20 116.52(15) . .
N8 C21 C22 123.33(16) . .
C22 C21 C20 120.14(16) . .
O2 C20 N7 123.18(16) . .
O2 C20 C21 121.82(15) . .
N7 C20 C21 115.00(15) . .
O4 C6 N2 123.31(16) . .
O4 C6 C5 121.75(16) . .
N2 C6 C5 114.94(16) . .
C21 C22 H22 120.7 . .
C21 C22 C23 118.57(18) . .
C23 C22 H22 120.7 . .
N1 C5 C6 116.72(16) . .
N1 C5 C4 123.91(18) . .
C4 C5 C6 119.37(18) . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C5 C4 H4A 121.0 . .
C5 C4 C3 118.0(2) . .
C3 C4 H4A 121.0 . .
C22 C23 H23 120.4 . .
C24 C23 C22 119.17(19) . .
C24 C23 H23 120.4 . .
O3 C26 H26A 109.5 . .
O3 C26 H26B 109.5 . .
O3 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C24 H24 120.8 . .
C23 C24 C25 118.49(19) . .
C25 C24 H24 120.8 . .
C4 C3 H3 120.6 . .
C2 C3 C4 118.9(2) . .
C2 C3 H3 120.6 . .
N1 C1 H1 118.5 . .
N1 C1 C2 123.0(2) . .
C2 C1 H1 118.5 . .
C3 C2 C1 119.4(2) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
N8 C25 C24 124.1(2) . .
N8 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1WA 0.8499 .
O1W H1WB 0.8501 .
N4 H4 0.8600 .
N4 C11 1.3668(19) .
N4 C8 1.3751(19) .
N5 H5 0.8600 .
N5 C15 1.3662(19) .
N5 C18 1.370(2) .
O3 H3A 0.8200 .
O3 C26 1.400(3) .
O2 C20 1.226(2) .
O4 C6 1.228(2) .
N3 N2 1.3792(19) .
N3 C7 1.273(2) .
N6 N7 1.3716(19) .
N6 C19 1.277(2) .
N2 H2 0.8600 .
N2 C6 1.340(2) .
N7 H7 0.8600 .
N7 C20 1.346(2) .
C11 C10 1.369(2) .
C11 C12 1.518(2) .
C10 H10 0.9300 .
C10 C9 1.399(2) .
C15 C12 1.515(2) .
C15 C16 1.375(2) .
C8 C9 1.368(2) .
C8 C7 1.435(2) .
C9 H9 0.9300 .
C18 C19 1.433(2) .
C18 C17 1.375(2) .
C7 H7A 0.9300 .
C19 H19 0.9300 .
C12 C13 1.533(2) .
C12 C14 1.540(2) .
C16 H16 0.9300 .
C16 C17 1.398(2) .
N1 C5 1.332(2) .
N1 C1 1.339(3) .
C17 H17 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
N8 C21 1.332(2) .
N8 C25 1.331(3) .
C21 C20 1.491(2) .
C21 C22 1.373(2) .
C6 C5 1.498(2) .
C22 H22 0.9300 .
C22 C23 1.377(3) .
C5 C4 1.379(3) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C4 H4A 0.9300 .
C4 C3 1.383(3) .
C23 H23 0.9300 .
C23 C24 1.351(3) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C24 H24 0.9300 .
C24 C25 1.374(3) .
C3 H3 0.9300 .
C3 C2 1.362(4) .
C1 H1 0.9300 .
C1 C2 1.376(4) .
C2 H2A 0.9300 .
C25 H25 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
N4 C11 C10 C9 -0.25(18) . . . .
N4 C11 C12 C15 -97.80(17) . . . .
N4 C11 C12 C13 24.1(2) . . . .
N4 C11 C12 C14 143.55(15) . . . .
N4 C8 C9 C10 -0.18(18) . . . .
N4 C8 C7 N3 0.3(2) . . . .
N5 C15 C12 C11 73.20(17) . . . .
N5 C15 C12 C13 -49.08(19) . . . .
N5 C15 C12 C14 -168.44(14) . . . .
N5 C15 C16 C17 -0.25(18) . . . .
N5 C18 C19 N6 0.8(3) . . . .
N5 C18 C17 C16 -0.01(19) . . . .
O4 C6 C5 N1 -166.56(19) . . . .
O4 C6 C5 C4 13.5(3) . . . .
N3 N2 C6 O4 0.2(3) . . . .
N3 N2 C6 C5 180.00(15) . . . .
N6 N7 C20 O2 2.7(3) . . . .
N6 N7 C20 C21 -177.60(15) . . . .
N2 N3 C7 C8 -179.82(14) . . . .
N2 C6 C5 N1 13.6(2) . . . .
N2 C6 C5 C4 -166.33(17) . . . .
N7 N6 C19 C18 -177.33(15) . . . .
C11 N4 C8 C9 0.03(17) . . . .
C11 N4 C8 C7 -178.46(14) . . . .
C11 C10 C9 C8 0.27(19) . . . .
C10 C11 C12 C15 78.8(2) . . . .
C10 C11 C12 C13 -159.27(16) . . . .
C10 C11 C12 C14 -39.8(2) . . . .
C15 N5 C18 C19 178.03(15) . . . .
C15 N5 C18 C17 -0.15(18) . . . .
C15 C16 C17 C18 0.16(19) . . . .
C8 N4 C11 C10 0.14(17) . . . .
C8 N4 C11 C12 177.40(14) . . . .
C9 C8 C7 N3 -177.87(17) . . . .
C18 N5 C15 C12 -177.80(13) . . . .
C18 N5 C15 C16 0.25(17) . . . .
C7 N3 N2 C6 178.71(16) . . . .
C7 C8 C9 C10 178.17(16) . . . .
C19 N6 N7 C20 178.88(17) . . . .
C19 C18 C17 C16 -177.97(17) . . . .
C12 C11 C10 C9 -177.30(15) . . . .
C12 C15 C16 C17 177.56(15) . . . .
C16 C15 C12 C11 -104.33(18) . . . .
C16 C15 C12 C13 133.39(17) . . . .
C16 C15 C12 C14 14.0(2) . . . .
N1 C5 C4 C3 1.1(3) . . . .
N1 C1 C2 C3 1.3(4) . . . .
C17 C18 C19 N6 178.55(18) . . . .
N8 C21 C20 O2 178.15(19) . . . .
N8 C21 C20 N7 -1.5(3) . . . .
N8 C21 C22 C23 -1.6(3) . . . .
C21 N8 C25 C24 0.7(5) . . . .
C21 C22 C23 C24 1.2(3) . . . .
C20 C21 C22 C23 178.84(18) . . . .
C6 C5 C4 C3 -178.97(19) . . . .
C22 C21 C20 O2 -2.2(3) . . . .
C22 C21 C20 N7 178.09(17) . . . .
C22 C23 C24 C25 -0.1(4) . . . .
C5 N1 C1 C2 -0.1(3) . . . .
C5 C4 C3 C2 0.1(3) . . . .
C4 C3 C2 C1 -1.2(4) . . . .
C23 C24 C25 N8 -0.9(5) . . . .
C1 N1 C5 C6 179.01(18) . . . .
C1 N1 C5 C4 -1.0(3) . . . .
C25 N8 C21 C20 -179.8(2) . . . .
C25 N8 C21 C22 0.6(4) . . . .
