#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:23:17 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/22/4132269.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_4132269
loop_
_publ_author_name
'Inoue, Yuki'
'Sakamaki, Daisuke'
'Tsutsui, Yusuke'
'Gon, Masayuki'
'Chujo, Yoshiki'
'Seki, Shu'
_publ_section_title
;
 Hash-Mark-Shaped Azaacene Tetramers with Axial Chirality.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7152
_journal_page_last               7158
_journal_paper_doi               10.1021/jacs.8b02689
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C98 H88 N8'
_chemical_formula_sum            'C98 H88 N8'
_chemical_formula_weight         1377.83
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   33.435(7)
_cell_length_b                   18.320(4)
_cell_length_c                   24.428(5)
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    143
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     14963(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      143
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29912
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.480
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.035
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5856.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2807 Friedel Pairs'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7192
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0833P)²+4.1225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                5512
_reflns_number_total             7192
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja8b02689_si_002.cif
_cod_data_source_block           151218_DP-Pr4_toluene-hex_b
_cod_database_code               4132269
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/4-X,1/4+Y,1/4+Z
3 1/4+X,1/4-Y,1/4+Z
4 1/2-X,-Y,1/2+Z
5 +X,1/2+Y,1/2+Z
6 1/4-X,3/4+Y,3/4+Z
7 1/4+X,3/4-Y,3/4+Z
8 1/2-X,1/2-Y,+Z
9 1/2+X,+Y,1/2+Z
10 3/4-X,1/4+Y,3/4+Z
11 3/4+X,1/4-Y,3/4+Z
12 -X,-Y,+Z
13 1/2+X,1/2+Y,+Z
14 3/4-X,3/4+Y,1/4+Z
15 3/4+X,3/4-Y,1/4+Z
16 -X,1/2-Y,1/2+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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.34563(7) 0.02652(14) 0.90618(11) 0.0408(6) Uani 1 16 d .
N2 N 0.26576(7) 0.06171(13) 0.92562(10) 0.0365(5) Uani 1 16 d .
N3 N 0.14412(8) 0.19494(15) 0.88762(12) 0.0490(7) Uani 1 16 d .
N4 N 0.22391(8) 0.16718(15) 0.87052(12) 0.0486(7) Uani 1 16 d .
C1 C 0.29582(8) 0.10367(16) 0.95140(12) 0.0367(6) Uani 1 16 d .
C2 C 0.28681(9) 0.16077(15) 0.98509(12) 0.0376(6) Uani 1 16 d .
C3 C 0.31683(9) 0.19982(17) 1.01458(12) 0.0390(7) Uani 1 16 d .
C4 C 0.30808(10) 0.25684(17) 1.05171(13) 0.0449(7) Uani 1 16 d .
C5 C 0.33773(10) 0.28890(19) 1.08205(14) 0.0497(8) Uani 1 16 d .
C6 C 0.37759(10) 0.26567(19) 1.07651(14) 0.0497(8) Uani 1 16 d .
C7 C 0.38701(10) 0.21176(19) 1.03998(13) 0.0470(8) Uani 1 16 d .
C8 C 0.35683(9) 0.17791(17) 1.00793(12) 0.0390(7) Uani 1 16 d .
C9 C 0.36614(9) 0.12096(17) 0.97066(12) 0.0416(7) Uani 1 16 d .
C10 C 0.33711(9) 0.08365(16) 0.94212(12) 0.0375(6) Uani 1 16 d .
C11 C 0.31645(9) -0.00165(17) 0.87150(12) 0.0390(7) Uani 1 16 d .
C12 C 0.32538(10) -0.04567(17) 0.82722(14) 0.0465(8) Uani 1 16 d .
C13 C 0.29529(10) -0.07992(17) 0.79529(13) 0.0441(7) Uani 1 16 d .
C14 C 0.30433(11) -0.12548(19) 0.75045(15) 0.0549(9) Uani 1 16 d .
C15 C 0.27485(13) -0.1594(2) 0.72136(17) 0.0642(11) Uani 1 16 d .
C16 C 0.23488(12) -0.1491(2) 0.73566(18) 0.0638(10) Uani 1 16 d .
C17 C 0.22476(11) -0.10426(18) 0.77859(16) 0.0551(9) Uani 1 16 d .
C18 C 0.25460(10) -0.06841(17) 0.80888(13) 0.0440(7) Uani 1 16 d .
C19 C 0.24598(9) -0.02034(16) 0.85267(13) 0.0412(7) Uani 1 16 d .
C20 C 0.27517(9) 0.01277(15) 0.88298(12) 0.0356(6) Uani 1 16 d .
C21 C 0.22449(9) 0.07458(16) 0.93823(12) 0.0365(6) Uani 1 16 d .
C22 C 0.20456(8) 0.03085(15) 0.97834(12) 0.0348(6) Uani 1 16 d .
C23 C 0.22389(10) -0.02403(17) 1.00835(13) 0.0436(7) Uani 1 16 d .
C24 C 0.20326(11) -0.06461(19) 1.04632(14) 0.0537(9) Uani 1 16 d .
C25 C 0.16285(11) -0.0513(2) 1.05533(15) 0.0560(9) Uani 1 16 d .
C26 C 0.14314(10) 0.00133(19) 1.02657(13) 0.0493(8) Uani 1 16 d .
C27 C 0.16331(8) 0.04365(16) 0.98684(12) 0.0375(6) Uani 1 16 d .
C28 C 0.14304(9) 0.09818(16) 0.95592(12) 0.0385(7) Uani 1 16 d .
C29 C 0.16238(8) 0.13966(16) 0.91805(12) 0.0374(6) Uani 1 16 d .
C30 C 0.16390(10) 0.23141(17) 0.84513(13) 0.0440(7) Uani 1 16 d .
C31 C 0.14552(11) 0.28180(17) 0.81139(13) 0.0502(8) Uani 1 16 d .
C32 C 0.16775(14) 0.32298(18) 0.77300(13) 0.0572(10) Uani 1 16 d .
C33 C 0.14887(16) 0.3780(2) 0.74065(15) 0.0746(14) Uani 1 16 d .
C34 C 0.1708(2) 0.4202(2) 0.70554(17) 0.0924(18) Uani 1 16 d .
C35 C 0.2118(2) 0.4103(2) 0.70084(18) 0.0913(18) Uani 1 16 d .
C36 C 0.23134(16) 0.3566(2) 0.73052(15) 0.0706(12) Uani 1 16 d .
C37 C 0.20932(13) 0.31164(18) 0.76743(12) 0.0521(9) Uani 1 16 d .
C38 C 0.22794(10) 0.25663(17) 0.79940(12) 0.0437(7) Uani 1 16 d .
C39 C 0.20555(10) 0.21841(16) 0.83734(13) 0.0415(7) Uani 1 16 d .
C40 C 0.20411(9) 0.12627(16) 0.90916(12) 0.0365(6) Uani 1 16 d .
C41 C 0.38750(9) 0.00578(17) 0.89774(14) 0.0453(7) Uani 1 16 d .
C42 C 0.40910(9) 0.05241(18) 0.85574(15) 0.0484(8) Uani 1 16 d .
C43 C 0.45240(11) 0.0299(2) 0.84893(19) 0.0658(10) Uani 1 16 d .
C44 C 0.10203(11) 0.2163(2) 0.90080(15) 0.0561(9) Uani 1 16 d .
C45 C 0.07316(13) 0.1768(2) 0.86484(16) 0.0655(11) Uani 1 16 d .
C46 C 0.03119(14) 0.2115(3) 0.8720(2) 0.0977(18) Uani 1 16 d .
C47 C 0.0154(3) 0.0247(3) 0.1691(3) 0.154(3) Uani 1 16 d .
C48 C 0.0582(3) 0.0102(5) 0.1673(5) 0.198(5) Uani 1 16 d .
C49 C 0.0860(2) 0.0698(4) 0.1695(3) 0.125(2) Uani 1 16 d .
H2 H 0.25965 0.17503 0.98904 0.0452 Uiso 1 16 calc R
H4 H 0.28126 0.27316 1.05567 0.0538 Uiso 1 16 calc R
H4A H 0.24982 0.16038 0.86667 0.0583 Uiso 1 16 calc R
H5 H 0.33132 0.32698 1.10694 0.0596 Uiso 1 16 calc R
H6 H 0.39799 0.28742 1.09813 0.0596 Uiso 1 16 calc R
H7 H 0.41406 0.19679 1.03601 0.0565 Uiso 1 16 calc R
H9 H 0.39338 0.10814 0.96521 0.0499 Uiso 1 16 calc R
H12 H 0.35263 -0.05328 0.81782 0.0557 Uiso 1 16 calc R
H14 H 0.33147 -0.13268 0.74028 0.0658 Uiso 1 16 calc R
H15 H 0.28157 -0.19012 0.69138 0.0770 Uiso 1 16 calc R
H16 H 0.21447 -0.1732 0.71554 0.0765 Uiso 1 16 calc R
H17 H 0.19741 -0.09748 0.78786 0.0662 Uiso 1 16 calc R
H19 H 0.21879 -0.01068 0.86137 0.0494 Uiso 1 16 calc R
H23 H 0.25151 -0.03324 1.00239 0.0523 Uiso 1 16 calc R
H24 H 0.21661 -0.10174 1.06641 0.0644 Uiso 1 16 calc R
H25 H 0.1488 -0.07927 1.08185 0.0672 Uiso 1 16 calc R
H26 H 0.11553 0.00967 1.03331 0.0591 Uiso 1 16 calc R
H28 H 0.11527 0.10579 0.96189 0.0462 Uiso 1 16 calc R
H31 H 0.11744 0.28891 0.81401 0.0602 Uiso 1 16 calc R
H33 H 0.12082 0.38544 0.74355 0.0895 Uiso 1 16 calc R
H34 H 0.1579 0.45658 0.6842 0.1109 Uiso 1 16 calc R
H35 H 0.22666 0.44087 0.67692 0.1095 Uiso 1 16 calc R
H36 H 0.25933 0.34971 0.72626 0.0847 Uiso 1 16 calc R
H41A H 0.38852 -0.04583 0.88582 0.0543 Uiso 1 16 calc R
H41B H 0.40182 0.00938 0.93311 0.0543 Uiso 1 16 calc R
H42A H 0.39526 0.04818 0.82006 0.0581 Uiso 1 16 calc R
H42B H 0.40796 0.10418 0.86726 0.0581 Uiso 1 16 calc R
H43A H 0.45366 -0.02099 0.83669 0.0790 Uiso 1 16 calc R
H43B H 0.46633 0.03477 0.88404 0.0790 Uiso 1 16 calc R
H43C H 0.46524 0.06136 0.82166 0.0790 Uiso 1 16 calc R
H44A H 0.09626 0.20473 0.93959 0.0674 Uiso 1 16 calc R
H44B H 0.0988 0.26959 0.89571 0.0674 Uiso 1 16 calc R
H45A H 0.07228 0.12451 0.87496 0.0786 Uiso 1 16 calc R
H45B H 0.08171 0.1806 0.82615 0.0786 Uiso 1 16 calc R
H46A H 0.03226 0.26312 0.86174 0.1173 Uiso 1 16 calc R
H46B H 0.02284 0.20716 0.91036 0.1173 Uiso 1 16 calc R
H46C H 0.01194 0.18599 0.84858 0.1173 Uiso 1 16 calc R
H47A H 0.01128 0.05482 0.20227 0.1845 Uiso 1 16 calc R
H47B H 0.01006 0.05735 0.1376 0.1845 Uiso 1 16 calc R
H48A H 0.06447 -0.02289 0.19808 0.2381 Uiso 1 16 calc R
H48B H 0.06357 -0.01715 0.13311 0.2381 Uiso 1 16 calc R
H49A H 0.0827 0.09611 0.20413 0.1501 Uiso 1 16 calc R
H49B H 0.08099 0.10314 0.13887 0.1501 Uiso 1 16 calc R
H49C H 0.11336 0.05084 0.167 0.1501 Uiso 1 16 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 N1 C11 121.2(2) yes . .
C10 N1 C41 118.6(2) yes . .
C11 N1 C41 119.2(3) yes . .
C1 N2 C20 121.1(2) yes . .
C1 N2 C21 120.0(2) yes . .
C20 N2 C21 118.6(2) yes . .
C29 N3 C30 122.3(3) yes . .
C29 N3 C44 119.1(3) yes . .
C30 N3 C44 118.6(3) yes . .
C39 N4 C40 123.9(3) yes . .
N2 C1 C2 121.9(3) yes . .
N2 C1 C10 118.1(3) yes . .
C2 C1 C10 120.0(3) yes . .
C1 C2 C3 122.2(3) yes . .
C2 C3 C4 123.3(3) yes . .
C2 C3 C8 117.9(3) yes . .
C4 C3 C8 118.8(3) yes . .
C3 C4 C5 120.9(3) yes . .
C4 C5 C6 120.3(3) yes . .
C5 C6 C7 120.0(3) yes . .
C6 C7 C8 120.8(3) yes . .
C3 C8 C7 119.2(3) yes . .
C3 C8 C9 119.5(3) yes . .
C7 C8 C9 121.3(3) yes . .
C8 C9 C10 122.4(3) yes . .
N1 C10 C1 118.9(3) yes . .
N1 C10 C9 123.2(3) yes . .
C1 C10 C9 117.9(3) yes . .
N1 C11 C12 122.8(3) yes . .
N1 C11 C20 119.2(3) yes . .
C12 C11 C20 118.0(3) yes . .
C11 C12 C13 122.3(3) yes . .
C12 C13 C14 122.5(3) yes . .
C12 C13 C18 119.1(3) yes . .
C14 C13 C18 118.4(3) yes . .
C13 C14 C15 121.3(3) yes . .
C14 C15 C16 120.0(4) yes . .
C15 C16 C17 120.6(4) yes . .
C16 C17 C18 120.4(3) yes . .
C13 C18 C17 119.3(3) yes . .
C13 C18 C19 117.7(3) yes . .
C17 C18 C19 123.0(3) yes . .
C18 C19 C20 122.7(3) yes . .
N2 C20 C11 118.5(3) yes . .
N2 C20 C19 121.5(3) yes . .
C11 C20 C19 120.0(3) yes . .
N2 C21 C22 120.2(3) yes . .
N2 C21 C40 118.9(3) yes . .
C22 C21 C40 120.8(3) yes . .
C21 C22 C23 123.0(3) yes . .
C21 C22 C27 117.5(3) yes . .
C23 C22 C27 119.4(3) yes . .
C22 C23 C24 120.6(3) yes . .
C23 C24 C25 120.0(3) yes . .
C24 C25 C26 120.8(3) yes . .
C25 C26 C27 120.8(3) yes . .
C22 C27 C26 118.4(3) yes . .
C22 C27 C28 120.2(3) yes . .
C26 C27 C28 121.5(3) yes . .
C27 C28 C29 121.8(3) yes . .
N3 C29 C28 124.0(3) yes . .
N3 C29 C40 118.0(3) yes . .
C28 C29 C40 118.0(3) yes . .
N3 C30 C31 123.4(3) yes . .
N3 C30 C39 118.7(3) yes . .
C31 C30 C39 117.8(3) yes . .
C30 C31 C32 121.2(3) yes . .
C31 C32 C33 120.7(4) yes . .
C31 C32 C37 120.2(3) yes . .
C33 C32 C37 119.1(4) yes . .
C32 C33 C34 120.6(5) yes . .
C33 C34 C35 120.6(5) yes . .
C34 C35 C36 121.0(5) yes . .
C35 C36 C37 119.8(5) yes . .
C32 C37 C36 119.0(3) yes . .
C32 C37 C38 118.9(3) yes . .
C36 C37 C38 122.1(4) yes . .
C37 C38 C38 123.3(3) yes . 8_555
C37 C38 C39 119.4(3) yes . .
C38 C38 C39 116.9(3) yes 8_555 .
N4 C39 C30 117.9(3) yes . .
N4 C39 C38 119.7(3) yes . .
C30 C39 C38 122.3(3) yes . .
N4 C40 C21 119.6(3) yes . .
N4 C40 C29 118.6(3) yes . .
C21 C40 C29 121.7(3) yes . .
N1 C41 C42 113.8(3) yes . .
C41 C42 C43 112.1(3) yes . .
N3 C44 C45 110.8(3) yes . .
C44 C45 C46 108.7(4) yes . .
C47 C47 C48 128.1(7) yes 12_555 .
C47 C48 C49 119.8(7) yes . .
C39 N4 H4A 118.036 no . .
C40 N4 H4A 118.035 no . .
C1 C2 H2 118.891 no . .
C3 C2 H2 118.887 no . .
C3 C4 H4 119.538 no . .
C5 C4 H4 119.532 no . .
C4 C5 H5 119.858 no . .
C6 C5 H5 119.863 no . .
C5 C6 H6 120.009 no . .
C7 C6 H6 120.006 no . .
C6 C7 H7 119.619 no . .
C8 C7 H7 119.619 no . .
C8 C9 H9 118.812 no . .
C10 C9 H9 118.832 no . .
C11 C12 H12 118.825 no . .
C13 C12 H12 118.829 no . .
C13 C14 H14 119.349 no . .
C15 C14 H14 119.358 no . .
C14 C15 H15 120.006 no . .
C16 C15 H15 120.020 no . .
C15 C16 H16 119.708 no . .
C17 C16 H16 119.726 no . .
C16 C17 H17 119.796 no . .
C18 C17 H17 119.785 no . .
C18 C19 H19 118.671 no . .
C20 C19 H19 118.638 no . .
C22 C23 H23 119.690 no . .
C24 C23 H23 119.686 no . .
C23 C24 H24 120.005 no . .
C25 C24 H24 120.007 no . .
C24 C25 H25 119.608 no . .
C26 C25 H25 119.588 no . .
C25 C26 H26 119.618 no . .
C27 C26 H26 119.629 no . .
C27 C28 H28 119.118 no . .
C29 C28 H28 119.131 no . .
C30 C31 H31 119.404 no . .
C32 C31 H31 119.394 no . .
C32 C33 H33 119.713 no . .
C34 C33 H33 119.724 no . .
C33 C34 H34 119.725 no . .
C35 C34 H34 119.721 no . .
C34 C35 H35 119.482 no . .
C36 C35 H35 119.475 no . .
C35 C36 H36 120.104 no . .
C37 C36 H36 120.109 no . .
N1 C41 H41A 108.784 no . .
N1 C41 H41B 108.785 no . .
C42 C41 H41A 108.804 no . .
C42 C41 H41B 108.802 no . .
H41A C41 H41B 107.679 no . .
C41 C42 H42A 109.189 no . .
C41 C42 H42B 109.190 no . .
C43 C42 H42A 109.199 no . .
C43 C42 H42B 109.200 no . .
H42A C42 H42B 107.896 no . .
C42 C43 H43A 109.490 no . .
C42 C43 H43B 109.474 no . .
C42 C43 H43C 109.470 no . .
H43A C43 H43B 109.462 no . .
H43A C43 H43C 109.469 no . .
H43B C43 H43C 109.461 no . .
N3 C44 H44A 109.474 no . .
N3 C44 H44B 109.486 no . .
C45 C44 H44A 109.490 no . .
C45 C44 H44B 109.479 no . .
H44A C44 H44B 108.064 no . .
C44 C45 H45A 109.961 no . .
C44 C45 H45B 109.960 no . .
C46 C45 H45A 109.938 no . .
C46 C45 H45B 109.947 no . .
H45A C45 H45B 108.342 no . .
C45 C46 H46A 109.463 no . .
C45 C46 H46B 109.473 no . .
C45 C46 H46C 109.468 no . .
H46A C46 H46B 109.468 no . .
H46A C46 H46C 109.492 no . .
H46B C46 H46C 109.463 no . .
C47 C47 H47A 105.268 no 12_555 .
C47 C47 H47B 105.267 no 12_555 .
C48 C47 H47A 105.279 no . .
C48 C47 H47B 105.277 no . .
H47A C47 H47B 105.955 no . .
C47 C48 H48A 107.353 no . .
C47 C48 H48B 107.354 no . .
C49 C48 H48A 107.367 no . .
C49 C48 H48B 107.372 no . .
H48A C48 H48B 106.918 no . .
C48 C49 H49A 109.470 no . .
C48 C49 H49B 109.472 no . .
C48 C49 H49C 109.476 no . .
H49A C49 H49B 109.472 no . .
H49A C49 H49C 109.467 no . .
H49B C49 H49C 109.471 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
N1 C10 1.395(4) yes .
N1 C11 1.391(4) yes .
N1 C41 1.465(4) yes .
N2 C1 1.413(4) yes .
N2 C20 1.410(4) yes .
N2 C21 1.433(4) yes .
N3 C29 1.397(4) yes .
N3 C30 1.400(4) yes .
N3 C44 1.496(5) yes .
N4 C39 1.384(4) yes .
N4 C40 1.375(4) yes .
C1 C2 1.365(4) yes .
C1 C10 1.446(4) yes .
C2 C3 1.428(4) yes .
C3 C4 1.414(4) yes .
C3 C8 1.406(4) yes .
C4 C5 1.370(5) yes .
C5 C6 1.406(5) yes .
C6 C7 1.368(5) yes .
C7 C8 1.420(4) yes .
C8 C9 1.419(4) yes .
C9 C10 1.377(4) yes .
C11 C12 1.382(4) yes .
C11 C20 1.433(4) yes .
C12 C13 1.419(5) yes .
C13 C14 1.410(5) yes .
C13 C18 1.416(5) yes .
C14 C15 1.365(6) yes .
C15 C16 1.394(6) yes .
C16 C17 1.374(6) yes .
C17 C18 1.405(5) yes .
C18 C19 1.415(4) yes .
C19 C20 1.367(4) yes .
C21 C22 1.430(4) yes .
C21 C40 1.366(4) yes .
C22 C23 1.402(4) yes .
C22 C27 1.414(4) yes .
C23 C24 1.374(5) yes .
C24 C25 1.390(5) yes .
C25 C26 1.363(5) yes .
C26 C27 1.413(4) yes .
C27 C28 1.424(4) yes .
C28 C29 1.361(4) yes .
C29 C40 1.433(4) yes .
C30 C31 1.382(5) yes .
C30 C39 1.426(5) yes .
C31 C32 1.415(5) yes .
C32 C33 1.428(5) yes .
C32 C37 1.412(6) yes .
C33 C34 1.368(7) yes .
C34 C35 1.385(11) yes .
C35 C36 1.387(7) yes .
C36 C37 1.426(5) yes .
C37 C38 1.419(5) yes .
C38 C38 1.495(5) yes 8_555
C38 C39 1.382(4) yes .
C41 C42 1.518(5) yes .
C42 C43 1.514(5) yes .
C44 C45 1.492(6) yes .
C45 C46 1.550(7) yes .
C47 C47 1.372(11) yes 12_555
C47 C48 1.454(12) yes .
C48 C49 1.436(11) yes .
N4 H4A 0.880 no .
C2 H2 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C9 H9 0.950 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C19 H19 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C25 H25 0.950 no .
C26 H26 0.950 no .
C28 H28 0.950 no .
C31 H31 0.950 no .
C33 H33 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C41 H41A 0.990 no .
C41 H41B 0.990 no .
C42 H42A 0.990 no .
C42 H42B 0.990 no .
C43 H43A 0.980 no .
C43 H43B 0.980 no .
C43 H43C 0.980 no .
C44 H44A 0.990 no .
C44 H44B 0.990 no .
C45 H45A 0.990 no .
C45 H45B 0.990 no .
C46 H46A 0.980 no .
C46 H46B 0.980 no .
C46 H46C 0.980 no .
C47 H47A 0.990 no .
C47 H47B 0.990 no .
C48 H48A 0.990 no .
C48 H48B 0.990 no .
C49 H49A 0.980 no .
C49 H49B 0.980 no .
C49 H49C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
N1 N2 2.788(3) no .
N2 N4 2.739(4) no .
N2 C23 2.917(4) no .
N3 N4 2.748(4) no .
N4 N4 3.500(4) no 8_555
N4 C1 3.322(4) no .
N4 C2 3.503(4) no .
N4 C19 3.541(4) no .
N4 C20 3.321(4) no .
N4 C37 3.388(5) no 8_555
N4 C38 2.749(4) no 8_555
N4 C39 3.258(4) no 8_555
C1 C8 2.814(4) no .
C1 C11 2.830(4) no .
C1 C22 3.395(4) no .
C1 C40 3.262(4) no .
C2 C9 2.773(4) no .
C2 C21 2.854(4) no .
C2 C40 3.389(4) no .
C3 C6 2.806(5) no .
C3 C10 2.850(4) no .
C4 C7 2.780(5) no .
C5 C8 2.797(5) no .
C8 C44 3.535(5) no 8_555
C9 C41 2.852(4) no .
C9 C42 3.394(5) no .
C9 C44 3.596(5) no 8_555
C10 C20 2.839(4) no .
C10 C42 3.252(4) no .
C11 C18 2.848(4) no .
C11 C42 3.275(4) no .
C12 C19 2.766(5) no .
C12 C41 2.858(5) no .
C12 C42 3.398(5) no .
C13 C16 2.794(5) no .
C13 C20 2.815(4) no .
C14 C17 2.775(5) no .
C15 C18 2.795(5) no .
C19 C21 2.812(4) no .
C19 C22 3.496(4) no .
C19 C40 3.328(4) no .
C20 C22 3.333(4) no .
C20 C23 3.574(4) no .
C20 C40 3.221(4) no .
C21 C28 2.791(4) no .
C22 C25 2.784(5) no .
C22 C29 2.852(4) no .
C23 C26 2.775(5) no .
C24 C27 2.798(5) no .
C27 C40 2.784(4) no .
C28 C44 2.894(5) no .
C28 C45 3.533(5) no .
C29 C39 2.838(4) no .
C29 C45 3.324(5) no .
C30 C37 2.841(5) no .
C30 C40 2.822(4) no .
C30 C45 3.231(5) no .
C31 C38 2.809(5) no .
C31 C44 2.885(5) no .
C31 C45 3.355(5) no .
C32 C35 2.799(6) no .
C32 C39 2.782(5) no .
C33 C36 2.796(8) no .
C34 C37 2.810(6) no .
C36 C38 2.998(5) no 8_555
C37 C37 3.536(6) no 8_555
C37 C39 3.365(5) no 8_555
C39 C39 3.190(5) no 8_555
C3 C45 3.380(5) no 3_555
C8 C45 3.431(5) no 3_555
C15 C16 3.540(5) no 8_545
C16 C15 3.540(5) no 8_545
C16 C46 3.477(7) no 6_544
C23 C46 3.563(6) no 3_555
C32 C41 3.531(5) no 11_454
C33 C41 3.362(5) no 11_454
C41 C32 3.531(5) no 3_555
C41 C33 3.362(5) no 3_555
C43 C43 3.366(5) no 12_655
C45 C3 3.380(5) no 11_454
C45 C8 3.431(5) no 11_454
C46 C16 3.477(7) no 2_555
C46 C23 3.563(6) no 11_454
N1 H9 2.6199 no .
N1 H12 2.6174 no .
N1 H42A 2.7086 no .
N1 H42B 2.6965 no .
N2 H2 2.5984 no .
N2 H4A 2.3717 no .
N2 H19 2.5862 no .
N2 H23 2.6018 no .
N3 H28 2.6248 no .
N3 H31 2.6444 no .
N3 H45A 2.7441 no .
N3 H45B 2.5842 no .
N4 H2 3.1354 no .
N4 H4A 3.2802 no 8_555
N4 H19 3.2705 no .
N4 H36 3.5816 no 8_555
C1 H4A 2.7801 no .
C1 H9 3.2803 no .
C1 H23 3.1682 no .
C2 H2 3.3869 no 8_555
C2 H4 2.6919 no .
C2 H4 3.1012 no 8_555
C2 H4A 3.1460 no .
C3 H2 3.4907 no 8_555
C3 H4 3.4653 no 8_555
C3 H5 3.2790 no .
C3 H7 3.2932 no .
C3 H9 3.2903 no .
C4 H2 2.6855 no .
C4 H2 3.0049 no 8_555
C4 H4 3.0388 no 8_555
C4 H6 3.2614 no .
C5 H7 3.2597 no .
C6 H4 3.2637 no .
C6 H44A 3.4993 no 8_555
C7 H5 3.2555 no .
C7 H9 2.6429 no .
C7 H44A 2.9440 no 8_555
C7 H44B 3.5724 no 8_555
C8 H2 3.2822 no .
C8 H4 3.2847 no .
C8 H6 3.2823 no .
C8 H44A 3.1416 no 8_555
C8 H44B 3.2620 no 8_555
C9 H7 2.6543 no .
C9 H41B 2.5383 no .
C9 H42B 2.9034 no .
C9 H44A 3.5148 no 8_555
C9 H44B 2.9575 no 8_555
C10 H2 3.2899 no .
C10 H41A 3.2361 no .
C10 H41B 2.5653 no .
C10 H42B 3.0161 no .
C11 H19 3.2788 no .
C11 H41A 2.5659 no .
C11 H41B 3.2331 no .
C11 H42A 3.0587 no .
C12 H14 2.6632 no .
C12 H41A 2.5507 no .
C12 H42A 2.9061 no .
C13 H15 3.2755 no .
C13 H17 3.2934 no .
C13 H19 3.2798 no .
C14 H12 2.6582 no .
C14 H16 3.2432 no .
C15 H17 3.2606 no .
C16 H14 3.2454 no .
C17 H15 3.2589 no .
C17 H19 2.6586 no .
C18 H12 3.2966 no .
C18 H14 3.2864 no .
C18 H16 3.2687 no .
C19 H4A 3.3308 no .
C19 H17 2.6722 no .
C20 H4A 2.8618 no .
C20 H12 3.2719 no .
C20 H23 3.1376 no .
C21 H2 2.5118 no .
C21 H4A 2.4987 no .
C21 H19 2.4497 no .
C21 H23 2.6785 no .
C22 H2 3.2308 no .
C22 H19 2.9949 no .
C22 H24 3.2697 no .
C22 H26 3.2885 no .
C22 H28 3.3104 no .
C23 H25 3.2482 no .
C24 H26 3.2491 no .
C25 H23 3.2511 no .
C26 H24 3.2476 no .
C26 H28 2.6508 no .
C27 H23 3.2901 no .
C27 H25 3.2700 no .
C28 H26 2.6550 no .
C28 H44A 2.5329 no .
C28 H45A 3.1211 no .
C29 H4A 3.2042 no .
C29 H44A 2.5662 no .
C29 H44B 3.2377 no .
C29 H45A 3.2031 no .
C29 H45B 3.5885 no .
C30 H4A 3.1973 no .
C30 H4A 3.5396 no 8_555
C30 H44A 3.2677 no .
C30 H44B 2.5988 no .
C30 H45B 2.9382 no .
C31 H33 2.6520 no .
C31 H42A 3.4067 no 8_555
C31 H42B 3.0697 no 8_555
C31 H44B 2.5947 no .
C31 H45B 2.8494 no .
C32 H4A 3.5951 no 8_555
C32 H34 3.2870 no .
C32 H36 3.3044 no .
C32 H42A 3.3662 no 8_555
C33 H31 2.6423 no .
C33 H35 3.2424 no .
C33 H42A 2.7869 no 8_555
C34 H36 3.2681 no .
C35 H33 3.2468 no .
C36 H4A 3.3992 no 8_555
C36 H34 3.2660 no .
C37 H4A 2.8295 no 8_555
C37 H31 3.3023 no .
C37 H33 3.3051 no .
C37 H35 3.2908 no .
C37 H36 3.2935 no 8_555
C38 H4A 2.5189 no .
C38 H4A 2.3590 no 8_555
C38 H36 2.6835 no .
C38 H36 2.6774 no 8_555
C39 H4A 2.7696 no 8_555
C39 H31 3.2667 no .
C39 H36 3.2092 no 8_555
C40 H2 2.8379 no .
C40 H19 2.8104 no .
C40 H28 3.2593 no .
C41 H9 2.5043 no .
C41 H12 2.5182 no .
C41 H43A 2.7125 no .
C41 H43B 2.7094 no .
C41 H43C 3.3536 no .
C42 H9 2.9102 no .
C42 H12 2.8586 no .
C42 H31 3.2058 no 8_555
C42 H33 3.1317 no 8_555
C42 H44B 3.4142 no 8_555
C43 H41A 2.7016 no .
C43 H41B 2.6888 no .
C44 H9 3.5837 no 8_555
C44 H28 2.5537 no .
C44 H31 2.5553 no .
C44 H42B 3.4057 no 8_555
C44 H46A 2.6623 no .
C44 H46B 2.6633 no .
C44 H46C 3.3179 no .
C45 H28 3.0489 no .
C45 H31 2.8196 no .
C46 H31 3.5127 no .
C46 H44A 2.7334 no .
C46 H44B 2.5649 no .
C47 H48A 2.7630 no 12_555
C47 H48B 2.7862 no 12_555
C47 H49A 2.7398 no .
C47 H49B 2.7235 no .
C47 H49C 3.3104 no .
C48 H47A 2.7461 no 12_555
C48 H47B 2.6942 no 12_555
C49 H47A 2.6381 no .
C49 H47B 2.6660 no .
H2 H2 2.8216 no 8_555
H2 H4 2.5304 no .
H2 H4 2.3283 no 8_555
H2 H4A 3.0192 no .
H4 H4 2.2560 no 8_555
H4 H5 2.3113 no .
H4A H4A 3.2837 no 8_555
H4A H19 3.3036 no .
H4A H36 3.4485 no 8_555
H5 H6 2.3538 no .
H6 H7 2.3126 no .
H7 H9 2.4712 no .
H7 H44A 2.9869 no 8_555
H7 H44B 3.5086 no 8_555
H9 H41A 3.4269 no .
H9 H41B 1.9920 no .
H9 H42B 2.4429 no .
H9 H43B 3.4187 no .
H9 H44A 3.5020 no 8_555
H9 H44B 2.8228 no 8_555
H12 H14 2.4908 no .
H12 H41A 2.0537 no .
H12 H41B 3.4575 no .
H12 H42A 2.3430 no .
H12 H43A 3.4602 no .
H14 H15 2.3060 no .
H14 H34 3.5229 no 8_555
H15 H16 2.3404 no .
H16 H17 2.3174 no .
H17 H19 2.5028 no .
H23 H24 2.3199 no .
H24 H25 2.3350 no .
H25 H26 2.3018 no .
H26 H28 2.4788 no .
H28 H44A 1.9965 no .
H28 H44B 3.4527 no .
H28 H45A 2.5871 no .
H31 H33 2.4703 no .
H31 H42A 3.0182 no 8_555
H31 H42B 2.4998 no 8_555
H31 H44A 3.5057 no .
H31 H44B 2.1205 no .
H31 H45B 2.3350 no .
H31 H46A 3.1135 no .
H33 H34 2.3103 no .
H33 H42A 2.2937 no 8_555
H33 H42B 3.1772 no 8_555
H33 H43C 3.5875 no 8_555
H34 H35 2.3238 no .
H35 H36 2.3313 no .
H41A H42A 2.3659 no .
H41A H42B 2.8601 no .
H41A H43A 2.5280 no .
H41A H43B 2.9917 no .
H41A H43C 3.5906 no .
H41B H42A 2.8600 no .
H41B H42B 2.3761 no .
H41B H43A 2.9768 no .
H41B H43B 2.5111 no .
H41B H43C 3.5798 no .
H42A H43A 2.3629 no .
H42A H43B 2.8547 no .
H42A H43C 2.3525 no .
H42B H43A 2.8549 no .
H42B H43B 2.3651 no .
H42B H43C 2.3503 no .
H42B H44B 2.4252 no 8_555
H42B H46A 3.1501 no 8_555
H43C H46A 3.3623 no 8_555
H44A H45A 2.3011 no .
H44A H45B 2.8480 no .
H44A H46A 3.0561 no .
H44A H46B 2.5569 no .
H44B H45A 2.8473 no .
H44B H45B 2.4231 no .
H44B H46A 2.3774 no .
H44B H46B 2.8083 no .
H44B H46C 3.4793 no .
H45A H46A 2.8884 no .
H45A H46B 2.4027 no .
H45A H46C 2.3988 no .
H45B H46A 2.4031 no .
H45B H46B 2.8884 no .
H45B H46C 2.3983 no .
H47A H47A 2.1455 no 12_555
H47A H47B 2.6884 no 12_555
H47A H48A 2.2803 no .
H47A H48A 2.6014 no 12_555
H47A H48B 2.7657 no .
H47A H48B 3.0973 no 12_555
H47A H49A 2.5053 no .
H47A H49B 2.9351 no .
H47A H49C 3.5209 no .
H47B H47B 2.2063 no 12_555
H47B H48A 2.7664 no .
H47B H48A 2.9649 no 12_555
H47B H48B 2.2529 no .
H47B H48B 2.5720 no 12_555
H47B H49A 3.0073 no .
H47B H49B 2.5157 no .
H47B H49C 3.5297 no .
H48A H49A 2.2685 no .
H48A H49B 2.7799 no .
H48A H49C 2.2523 no .
H48B H49A 2.7792 no .
H48B H49B 2.2837 no .
H48B H49C 2.2379 no .
N4 H7 3.5532 no 11_454
C1 H45B 3.3348 no 3_555
C2 H45B 3.1628 no 3_555
C2 H46C 3.3940 no 3_555
C3 H45A 3.0262 no 3_555
C3 H45B 2.8667 no 3_555
C4 H45A 3.0360 no 3_555
C4 H45B 3.5738 no 3_555
C5 H15 3.2873 no 5_555
C5 H45A 3.2136 no 3_555
C6 H17 2.9304 no 3_555
C6 H19 3.1673 no 3_555
C6 H45A 3.3787 no 3_555
C6 H49B 3.1646 no 8_556
C7 H17 3.2036 no 3_555
C7 H19 3.3647 no 3_555
C7 H45A 3.3898 no 3_555
C7 H45B 3.3168 no 3_555
C8 H45A 3.2294 no 3_555
C8 H45B 2.7266 no 3_555
C9 H45B 2.9762 no 3_555
C10 H45B 3.2894 no 3_555
C12 H25 3.3597 no 7_544
C13 H47B 3.5742 no 6_545
C13 H48B 3.5812 no 7_545
C14 H26 3.2977 no 7_544
C15 H5 3.3821 no 5_544
C15 H15 3.4191 no 8_545
C15 H16 3.0900 no 8_545
C15 H46B 3.0538 no 6_544
C16 H15 3.1860 no 8_545
C16 H28 3.3997 no 6_544
C16 H44A 3.4990 no 6_544
C16 H45A 3.3394 no 6_544
C16 H46B 2.6904 no 6_544
C17 H6 3.3126 no 11_454
C17 H7 3.5318 no 11_454
C17 H28 3.5002 no 6_544
C17 H44A 3.3960 no 6_544
C17 H46B 3.1006 no 6_544
C17 H47B 3.1576 no 6_545
C17 H49B 3.3676 no 6_545
C18 H47B 3.0197 no 6_545
C19 H6 3.2931 no 11_454
C19 H7 3.4597 no 11_454
C19 H47B 3.2762 no 6_545
C19 H49B 3.5745 no 6_545
C22 H46C 3.5605 no 3_555
C23 H46A 3.1980 no 3_555
C23 H46C 3.0130 no 3_555
C23 H47A 3.4574 no 6_545
C23 H49A 3.3157 no 6_545
C24 H35 3.2863 no 5_545
C24 H43A 3.1691 no 15_445
C24 H46A 3.2281 no 3_555
C24 H46C 3.3213 no 3_555
C24 H47A 3.5222 no 6_545
C24 H49A 3.0319 no 6_545
C25 H12 3.3530 no 15_445
C25 H14 3.3750 no 15_445
C25 H34 3.1557 no 5_545
C25 H41A 3.5169 no 15_445
C25 H49A 3.1087 no 6_545
C26 H14 3.1244 no 15_445
C26 H49A 3.4453 no 6_545
C29 H7 3.5937 no 11_454
C30 H7 3.5698 no 11_454
C31 H9 3.4781 no 11_454
C31 H41B 3.2300 no 11_454
C32 H41A 3.5259 no 11_454
C32 H41B 2.7170 no 11_454
C33 H41A 2.9909 no 11_454
C33 H41B 2.8850 no 11_454
C33 H48A 3.5126 no 5_555
C34 H25 3.1100 no 5_554
C34 H41A 3.0431 no 11_454
C34 H41B 3.3956 no 11_454
C34 H49C 3.2101 no 5_555
C35 H24 3.2953 no 5_554
C35 H25 3.5939 no 5_554
C35 H41A 3.5944 no 11_454
C35 H46A 3.5014 no 7_554
C35 H46B 3.3227 no 7_554
C36 H41B 3.5948 no 11_454
C36 H43B 3.2165 no 10_554
C36 H43B 3.5371 no 11_454
C37 H41B 3.1035 no 11_454
C39 H7 3.5575 no 11_454
C40 H7 3.5545 no 11_454
C41 H33 3.5330 no 3_555
C43 H24 3.3926 no 7_544
C43 H24 3.5589 no 10_554
C43 H36 3.5983 no 14_545
C43 H43A 3.1593 no 12_655
C43 H43B 3.0859 no 12_655
C43 H43C 3.2897 no 12_655
C45 H16 3.3153 no 2_555
C46 H16 3.3650 no 2_555
C46 H23 3.3551 no 11_454
C46 H35 2.8849 no 15_455
C48 H34 3.5016 no 5_544
C49 H6 3.1884 no 8_554
C49 H14 3.4539 no 4_554
C49 H34 3.1952 no 5_544
H2 H46C 3.3619 no 3_555
H4 H15 3.3827 no 5_555
H4 H45A 3.4734 no 3_555
H4 H46C 3.4761 no 2_555
H5 C15 3.3821 no 5_555
H5 H14 3.3400 no 5_555
H5 H15 2.6683 no 5_555
H5 H49B 3.2929 no 8_556
H5 H49C 3.2533 no 8_556
H6 C17 3.3126 no 3_555
H6 C19 3.2931 no 3_555
H6 C49 3.1884 no 8_556
H6 H17 2.4715 no 3_555
H6 H19 2.4389 no 3_555
H6 H49A 3.4168 no 8_556
H6 H49B 2.3461 no 8_556
H6 H49C 3.4284 no 8_556
H7 N4 3.5532 no 3_555
H7 C17 3.5318 no 3_555
H7 C19 3.4597 no 3_555
H7 C29 3.5937 no 3_555
H7 C30 3.5698 no 3_555
H7 C39 3.5575 no 3_555
H7 C40 3.5545 no 3_555
H7 H17 2.9776 no 3_555
H7 H19 2.8473 no 3_555
H7 H36 3.4430 no 14_545
H9 C31 3.4781 no 3_555
H9 H36 3.2677 no 14_545
H9 H45B 3.4784 no 3_555
H12 C25 3.3530 no 7_544
H12 H25 2.6702 no 7_544
H14 C25 3.3750 no 7_544
H14 C26 3.1244 no 7_544
H14 C49 3.4539 no 4_555
H14 H5 3.3400 no 5_544
H14 H25 3.2492 no 7_544
H14 H26 2.7954 no 7_544
H14 H49A 3.0764 no 4_555
H14 H49C 2.9757 no 4_555
H15 C5 3.2873 no 5_544
H15 C15 3.4191 no 8_545
H15 C16 3.1860 no 8_545
H15 H4 3.3827 no 5_544
H15 H5 2.6683 no 5_544
H15 H15 3.0447 no 8_545
H15 H16 2.5760 no 8_545
H15 H46B 3.3412 no 6_544
H15 H46C 3.5486 no 6_544
H16 C15 3.0900 no 8_545
H16 C45 3.3153 no 6_544
H16 C46 3.3650 no 6_544
H16 H15 2.5760 no 8_545
H16 H26 3.3775 no 6_544
H16 H28 2.7200 no 6_544
H16 H44A 3.1650 no 6_544
H16 H45A 2.6776 no 6_544
H16 H46B 2.7749 no 6_544
H16 H46C 3.5758 no 6_544
H17 C6 2.9304 no 11_454
H17 C7 3.2036 no 11_454
H17 H6 2.4715 no 11_454
H17 H7 2.9776 no 11_454
H17 H26 3.3600 no 6_544
H17 H28 2.9273 no 6_544
H17 H44A 2.9680 no 6_544
H17 H46B 3.4193 no 6_544
H17 H47B 3.3163 no 6_545
H17 H49B 2.7943 no 6_545
H19 C6 3.1673 no 11_454
H19 C7 3.3647 no 11_454
H19 H6 2.4389 no 11_454
H19 H7 2.8473 no 11_454
H19 H47B 3.4675 no 6_545
H19 H49B 3.0733 no 6_545
H23 C46 3.3551 no 3_555
H23 H43C 3.4934 no 14_545
H23 H46A 2.8858 no 3_555
H23 H46C 2.9693 no 3_555
H23 H47A 3.2378 no 6_545
H24 C35 3.2953 no 5_545
H24 C43 3.5589 no 14_545
H24 C43 3.3926 no 15_445
H24 H35 2.8301 no 5_545
H24 H43A 2.4226 no 15_445
H24 H43B 3.4755 no 14_545
H24 H43C 2.7826 no 14_545
H24 H46A 2.9462 no 3_555
H24 H46C 3.4835 no 3_555
H24 H47A 3.3542 no 6_545
H24 H49A 3.3397 no 6_545
H25 C12 3.3597 no 15_445
H25 C34 3.1100 no 5_545
H25 C35 3.5939 no 5_545
H25 H12 2.6702 no 15_445
H25 H14 3.2492 no 15_445
H25 H34 2.6029 no 5_545
H25 H35 3.5080 no 5_545
H25 H41A 2.6630 no 15_445
H25 H43A 3.3021 no 15_445
H25 H48B 3.3142 no 1_556
H25 H49A 3.4620 no 6_545
H25 H49C 3.3782 no 1_556
H26 C14 3.2977 no 15_445
H26 H14 2.7954 no 15_445
H26 H16 3.3775 no 2_555
H26 H17 3.3600 no 2_555
H26 H48B 3.0336 no 1_556
H26 H49B 3.3038 no 1_556
H26 H49C 3.3525 no 1_556
H28 C16 3.3997 no 2_555
H28 C17 3.5002 no 2_555
H28 H16 2.7200 no 2_555
H28 H17 2.9273 no 2_555
H31 H41B 3.5112 no 11_454
H33 C41 3.5330 no 11_454
H33 H41A 3.1576 no 11_454
H33 H41B 3.2083 no 11_454
H33 H48A 2.7575 no 5_555
H33 H49C 3.5694 no 5_555
H34 C25 3.1557 no 5_554
H34 C48 3.5016 no 5_555
H34 C49 3.1952 no 5_555
H34 H25 2.6029 no 5_554
H34 H41A 3.2387 no 11_454
H34 H48A 3.1646 no 5_555
H34 H48B 3.4259 no 5_555
H34 H49C 2.3187 no 5_555
H35 C24 3.2863 no 5_554
H35 C46 2.8849 no 7_554
H35 H24 2.8301 no 5_554
H35 H25 3.5080 no 5_554
H35 H43B 3.5928 no 10_554
H35 H46A 2.5887 no 7_554
H35 H46B 2.4571 no 7_554
H35 H46C 3.1848 no 7_554
H36 C43 3.5983 no 10_554
H36 H7 3.4430 no 10_554
H36 H9 3.2677 no 10_554
H36 H41B 3.5601 no 10_554
H36 H43B 2.6744 no 10_554
H41A C25 3.5169 no 7_544
H41A C32 3.5259 no 3_555
H41A C33 2.9909 no 3_555
H41A C34 3.0431 no 3_555
H41A C35 3.5944 no 3_555
H41A H25 2.6630 no 7_544
H41A H33 3.1576 no 3_555
H41A H34 3.2387 no 3_555
H41B C31 3.2300 no 3_555
H41B C32 2.7170 no 3_555
H41B C33 2.8850 no 3_555
H41B C34 3.3956 no 3_555
H41B C36 3.5948 no 3_555
H41B C37 3.1035 no 3_555
H41B H31 3.5112 no 3_555
H41B H33 3.2083 no 3_555
H41B H36 3.5601 no 14_545
H42A H48A 3.3024 no 4_555
H43A C24 3.1691 no 7_544
H43A C43 3.1593 no 12_655
H43A H24 2.4226 no 7_544
H43A H25 3.3021 no 7_544
H43A H43A 3.1928 no 12_655
H43A H43B 2.9254 no 12_655
H43A H43C 2.8345 no 12_655
H43A H47A 3.5412 no 4_555
H43A H48A 3.5325 no 4_555
H43B C36 3.5371 no 3_555
H43B C36 3.2165 no 14_545
H43B C43 3.0859 no 12_655
H43B H24 3.4755 no 10_554
H43B H35 3.5928 no 14_545
H43B H36 2.6744 no 14_545
H43B H43A 2.9254 no 12_655
H43B H43B 2.5869 no 12_655
H43B H43C 3.2647 no 12_655
H43C C43 3.2897 no 12_655
H43C H23 3.4934 no 10_554
H43C H24 2.7826 no 10_554
H43C H43A 2.8345 no 12_655
H43C H43B 3.2647 no 12_655
H43C H43C 3.2338 no 12_655
H43C H47A 3.2999 no 9_555
H43C H48A 3.2552 no 4_555
H44A C16 3.4990 no 2_555
H44A C17 3.3960 no 2_555
H44A H16 3.1650 no 2_555
H44A H17 2.9680 no 2_555
H45A C3 3.0262 no 11_454
H45A C4 3.0360 no 11_454
H45A C5 3.2136 no 11_454
H45A C6 3.3787 no 11_454
H45A C7 3.3898 no 11_454
H45A C8 3.2294 no 11_454
H45A C16 3.3394 no 2_555
H45A H4 3.4734 no 11_454
H45A H16 2.6776 no 2_555
H45B C1 3.3348 no 11_454
H45B C2 3.1628 no 11_454
H45B C3 2.8667 no 11_454
H45B C4 3.5738 no 11_454
H45B C7 3.3168 no 11_454
H45B C8 2.7266 no 11_454
H45B C9 2.9762 no 11_454
H45B C10 3.2894 no 11_454
H45B H9 3.4784 no 11_454
H46A C23 3.1980 no 11_454
H46A C24 3.2281 no 11_454
H46A C35 3.5014 no 15_455
H46A H23 2.8858 no 11_454
H46A H24 2.9462 no 11_454
H46A H35 2.5887 no 15_455
H46B C15 3.0538 no 2_555
H46B C16 2.6904 no 2_555
H46B C17 3.1006 no 2_555
H46B C35 3.3227 no 15_455
H46B H15 3.3412 no 2_555
H46B H16 2.7749 no 2_555
H46B H17 3.4193 no 2_555
H46B H35 2.4571 no 15_455
H46C C2 3.3940 no 11_454
H46C C22 3.5605 no 11_454
H46C C23 3.0130 no 11_454
H46C C24 3.3213 no 11_454
H46C H2 3.3619 no 11_454
H46C H4 3.4761 no 6_544
H46C H15 3.5486 no 2_555
H46C H16 3.5758 no 2_555
H46C H23 2.9693 no 11_454
H46C H24 3.4835 no 11_454
H46C H35 3.1848 no 15_455
H47A C23 3.4574 no 2_554
H47A C24 3.5222 no 2_554
H47A H23 3.2378 no 2_554
H47A H24 3.3542 no 2_554
H47A H43A 3.5412 no 4_554
H47A H43C 3.2999 no 9_454
H47B C13 3.5742 no 2_554
H47B C17 3.1576 no 2_554
H47B C18 3.0197 no 2_554
H47B C19 3.2762 no 2_554
H47B H17 3.3163 no 2_554
H47B H19 3.4675 no 2_554
H48A C33 3.5126 no 5_544
H48A H33 2.7575 no 5_544
H48A H34 3.1646 no 5_544
H48A H42A 3.3024 no 4_554
H48A H43A 3.5325 no 4_554
H48A H43C 3.2552 no 4_554
H48B C13 3.5812 no 15_444
H48B H25 3.3142 no 1_554
H48B H26 3.0336 no 1_554
H48B H34 3.4259 no 5_544
H49A C23 3.3157 no 2_554
H49A C24 3.0319 no 2_554
H49A C25 3.1087 no 2_554
H49A C26 3.4453 no 2_554
H49A H6 3.4168 no 8_554
H49A H14 3.0764 no 4_554
H49A H24 3.3397 no 2_554
H49A H25 3.4620 no 2_554
H49B C6 3.1646 no 8_554
H49B C17 3.3676 no 2_554
H49B C19 3.5745 no 2_554
H49B H5 3.2929 no 8_554
H49B H6 2.3461 no 8_554
H49B H17 2.7943 no 2_554
H49B H19 3.0733 no 2_554
H49B H26 3.3038 no 1_554
H49C C34 3.2101 no 5_544
H49C H5 3.2533 no 8_554
H49C H6 3.4284 no 8_554
H49C H14 2.9757 no 4_554
H49C H25 3.3782 no 1_554
H49C H26 3.3525 no 1_554
H49C H33 3.5694 no 5_544
H49C H34 2.3187 no 5_544
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4A N2 2.739(4) 0.880 2.372 105.3 no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 N1 C11 C12 164.7(2) no . . .
C10 N1 C11 C20 -17.8(4) no . . .
C11 N1 C10 C1 12.7(4) no . . .
C11 N1 C10 C9 -169.3(2) no . . .
C10 N1 C41 C42 -83.4(3) no . . .
C41 N1 C10 C1 -179.0(2) no . . .
C41 N1 C10 C9 -0.9(4) no . . .
C11 N1 C41 C42 85.2(3) no . . .
C41 N1 C11 C12 -3.6(4) no . . .
C41 N1 C11 C20 173.9(2) no . . .
C1 N2 C20 C11 8.9(4) no . . .
C1 N2 C20 C19 -170.7(2) no . . .
C20 N2 C1 C2 167.4(2) no . . .
C20 N2 C1 C10 -13.9(4) no . . .
C1 N2 C21 C22 -96.1(3) no . . .
C1 N2 C21 C40 87.6(3) no . . .
C21 N2 C1 C2 -5.4(4) no . . .
C21 N2 C1 C10 173.3(2) no . . .
C20 N2 C21 C22 91.0(3) no . . .
C20 N2 C21 C40 -85.3(3) no . . .
C21 N2 C20 C11 -178.2(2) no . . .
C21 N2 C20 C19 2.2(4) no . . .
C29 N3 C30 C31 174.3(3) no . . .
C29 N3 C30 C39 -8.3(4) no . . .
C30 N3 C29 C28 -173.3(3) no . . .
C30 N3 C29 C40 7.2(4) no . . .
C29 N3 C44 C45 -95.0(3) no . . .
C44 N3 C29 C28 6.9(4) no . . .
C44 N3 C29 C40 -172.6(2) no . . .
C30 N3 C44 C45 85.1(3) no . . .
C44 N3 C30 C31 -5.9(4) no . . .
C44 N3 C30 C39 171.5(2) no . . .
C39 N4 C40 C21 177.0(3) no . . .
C39 N4 C40 C29 -3.5(4) no . . .
C40 N4 C39 C30 2.4(4) no . . .
C40 N4 C39 C38 -179.6(3) no . . .
N2 C1 C2 C3 175.1(2) no . . .
N2 C1 C10 N1 3.2(4) no . . .
N2 C1 C10 C9 -175.0(2) no . . .
C2 C1 C10 N1 -178.0(2) no . . .
C2 C1 C10 C9 3.8(4) no . . .
C10 C1 C2 C3 -3.7(4) no . . .
C1 C2 C3 C4 -176.9(3) no . . .
C1 C2 C3 C8 0.2(4) no . . .
C2 C3 C4 C5 175.1(3) no . . .
C2 C3 C8 C7 -175.0(2) no . . .
C2 C3 C8 C9 3.0(4) no . . .
C4 C3 C8 C7 2.2(4) no . . .
C4 C3 C8 C9 -179.7(2) no . . .
C8 C3 C4 C5 -2.0(4) no . . .
C3 C4 C5 C6 0.3(5) no . . .
C4 C5 C6 C7 1.2(5) no . . .
C5 C6 C7 C8 -1.0(5) no . . .
C6 C7 C8 C3 -0.8(5) no . . .
C6 C7 C8 C9 -178.8(3) no . . .
C3 C8 C9 C10 -2.9(4) no . . .
C7 C8 C9 C10 175.1(3) no . . .
C8 C9 C10 N1 -178.6(2) no . . .
C8 C9 C10 C1 -0.5(4) no . . .
N1 C11 C12 C13 173.7(3) no . . .
N1 C11 C20 N2 6.9(4) no . . .
N1 C11 C20 C19 -173.5(2) no . . .
C12 C11 C20 N2 -175.6(2) no . . .
C12 C11 C20 C19 4.1(4) no . . .
C20 C11 C12 C13 -3.8(4) no . . .
C11 C12 C13 C14 -179.3(3) no . . .
C11 C12 C13 C18 0.4(5) no . . .
C12 C13 C14 C15 178.1(3) no . . .
C12 C13 C18 C17 -177.8(3) no . . .
C12 C13 C18 C19 2.6(4) no . . .
C14 C13 C18 C17 2.0(4) no . . .
C14 C13 C18 C19 -177.6(3) no . . .
C18 C13 C14 C15 -1.6(5) no . . .
C13 C14 C15 C16 0.3(5) no . . .
C14 C15 C16 C17 0.7(6) no . . .
C15 C16 C17 C18 -0.3(6) no . . .
C16 C17 C18 C13 -1.1(5) no . . .
C16 C17 C18 C19 178.5(3) no . . .
C13 C18 C19 C20 -2.3(4) no . . .
C17 C18 C19 C20 178.1(3) no . . .
C18 C19 C20 N2 178.6(2) no . . .
C18 C19 C20 C11 -1.1(4) no . . .
N2 C21 C22 C23 2.2(4) no . . .
N2 C21 C22 C27 -176.7(2) no . . .
N2 C21 C40 N4 -3.2(4) no . . .
N2 C21 C40 C29 177.3(2) no . . .
C22 C21 C40 N4 -179.5(2) no . . .
C22 C21 C40 C29 1.0(4) no . . .
C40 C21 C22 C23 178.5(2) no . . .
C40 C21 C22 C27 -0.5(4) no . . .
C21 C22 C23 C24 -179.8(2) no . . .
C21 C22 C27 C26 -179.6(2) no . . .
C21 C22 C27 C28 0.2(4) no . . .
C23 C22 C27 C26 1.4(4) no . . .
C23 C22 C27 C28 -178.7(2) no . . .
C27 C22 C23 C24 -0.9(4) no . . .
C22 C23 C24 C25 -0.1(5) no . . .
C23 C24 C25 C26 0.5(5) no . . .
C24 C25 C26 C27 0.1(5) no . . .
C25 C26 C27 C22 -1.0(5) no . . .
C25 C26 C27 C28 179.1(3) no . . .
C22 C27 C28 C29 -0.6(4) no . . .
C26 C27 C28 C29 179.3(3) no . . .
C27 C28 C29 N3 -178.4(2) no . . .
C27 C28 C29 C40 1.0(4) no . . .
N3 C29 C40 N4 -1.3(4) no . . .
N3 C29 C40 C21 178.2(2) no . . .
C28 C29 C40 N4 179.2(2) no . . .
C28 C29 C40 C21 -1.2(4) no . . .
N3 C30 C31 C32 173.0(3) no . . .
N3 C30 C39 N4 3.4(4) no . . .
N3 C30 C39 C38 -174.5(2) no . . .
C31 C30 C39 N4 -179.1(3) no . . .
C31 C30 C39 C38 3.0(4) no . . .
C39 C30 C31 C32 -4.4(4) no . . .
C30 C31 C32 C33 -176.2(3) no . . .
C30 C31 C32 C37 1.8(5) no . . .
C31 C32 C33 C34 176.7(3) no . . .
C31 C32 C37 C36 -176.7(3) no . . .
C31 C32 C37 C38 2.3(4) no . . .
C33 C32 C37 C36 1.3(4) no . . .
C33 C32 C37 C38 -179.7(3) no . . .
C37 C32 C33 C34 -1.3(5) no . . .
C32 C33 C34 C35 -0.1(6) no . . .
C33 C34 C35 C36 1.5(6) no . . .
C34 C35 C36 C37 -1.4(6) no . . .
C35 C36 C37 C32 -0.0(5) no . . .
C35 C36 C37 C38 -179.0(3) no . . .
C32 C37 C38 C38 -175.9(3) no . . 8_555
C32 C37 C38 C39 -3.7(4) no . . .
C36 C37 C38 C38 3.1(5) no . . 8_555
C36 C37 C38 C39 175.3(3) no . . .
C37 C38 C38 C37 -97.7(4) no . 8_555 8_555
C37 C38 C38 C39 89.9(3) no . 8_555 8_555
C37 C38 C39 N4 -176.9(3) no . . .
C37 C38 C39 C30 1.0(4) no . . .
C38 C38 C39 N4 -4.2(4) no 8_555 . .
C38 C38 C39 C30 173.7(2) no 8_555 . .
C39 C38 C38 C37 89.9(3) no . 8_555 8_555
C39 C38 C38 C39 -82.5(3) no . 8_555 8_555
N1 C41 C42 C43 179.1(2) no . . .
N3 C44 C45 C46 -169.1(2) no . . .
C47 C47 C48 C49 -177.9(8) no 12_555 . .
C48 C47 C47 C48 -175.5(9) no . 12_555 12_555
