#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:10:32 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153099 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/09/7220959.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_7220959
loop_
_publ_author_name
'Akune, Yoko'
'Gontani, Haruyuki'
'Hirosawa, Risa'
'Koseki, Atsushi'
'Matsumoto, Shinya'
_publ_section_title
;
 The effects of molecular flexibility and substituents on conformational
 polymorphism in a series of 2,5-diamino-3,6-dicyanopyrazine dyes with
 highly flexible groups
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5789
_journal_paper_doi               10.1039/C5CE01004G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C50 H36 N6'
_chemical_formula_sum            'C50 H36 N6'
_chemical_formula_weight         720.87
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-05-22 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.564(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.947(7)
_cell_length_b                   6.9011(13)
_cell_length_c                   23.640(8)
_cell_measurement_reflns_used    2510
_cell_measurement_temperature    296
_cell_measurement_theta_max      61.19
_cell_measurement_theta_min      7.50
_cell_volume                     3781.2(18)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15957
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.00041(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0738P)²+1.3608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                1862
_reflns_number_total             3392
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5ce01004g2.cif
_cod_data_source_block           YU1_3_____________________
_cod_depositor_comments
'Adding full bibliography for 7220955--7220959.cif.'
_cod_original_cell_volume        3781.3(17)
_cod_database_code               7220959
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.20217(9) 0.3450(4) 0.01051(9) 0.0566(7) Uani 1.0 8 d .
N2 N 0.18952(9) 0.0992(4) 0.07515(8) 0.0583(7) Uani 1.0 8 d .
N3 N 0.19853(14) 0.7517(5) -0.06924(13) 0.1007(11) Uani 1.0 8 d .
C1 C 0.22005(12) 0.1782(5) 0.03742(10) 0.0542(8) Uani 1.0 8 d .
C2 C 0.23210(12) 0.4160(4) -0.02573(11) 0.0548(8) Uani 1.0 8 d .
C3 C 0.21286(14) 0.6017(6) -0.05042(13) 0.0700(9) Uani 1.0 8 d .
C4 C 0.13199(12) 0.1833(5) 0.07044(11) 0.0669(9) Uani 1.0 8 d .
C5 C 0.22354(13) 0.0856(5) 0.13645(11) 0.0751(10) Uani 1.0 8 d .
C6 C 0.08992(12) 0.1483(5) 0.01194(11) 0.0574(8) Uani 1.0 8 d .
C7 C 0.05290(15) 0.2972(5) -0.01468(15) 0.0845(11) Uani 1.0 8 d .
C8 C 0.01443(16) 0.2707(6) -0.06678(16) 0.0922(12) Uani 1.0 8 d .
C9 C 0.01005(12) 0.0958(5) -0.09691(13) 0.0631(8) Uani 1.0 8 d .
C10 C -0.02719(13) 0.0668(6) -0.15260(14) 0.0825(11) Uani 1.0 8 d .
C11 C -0.02914(14) -0.1026(7) -0.18064(15) 0.0933(12) Uani 1.0 8 d .
C12 C 0.00514(18) -0.2522(7) -0.15497(18) 0.1148(15) Uani 1.0 8 d .
C13 C 0.04240(17) -0.2296(6) -0.10066(17) 0.1061(14) Uani 1.0 8 d .
C14 C 0.04639(12) -0.0546(5) -0.07058(12) 0.0630(8) Uani 1.0 8 d .
C15 C 0.08595(12) -0.0232(5) -0.01552(13) 0.0677(9) Uani 1.0 8 d .
C16 C 0.19825(12) -0.0553(5) 0.17256(11) 0.0582(8) Uani 1.0 8 d .
C17 C 0.18282(13) -0.2451(5) 0.15334(13) 0.0714(9) Uani 1.0 8 d .
C18 C 0.16078(14) -0.3682(5) 0.18605(14) 0.0776(10) Uani 1.0 8 d .
C19 C 0.15252(12) -0.3127(5) 0.24030(12) 0.0628(8) Uani 1.0 8 d .
C20 C 0.12702(16) -0.4367(8) 0.2758(2) 0.0891(13) Uani 1.0 8 d .
C21 C 0.11882(16) -0.3661(9) 0.32793(19) 0.1029(15) Uani 1.0 8 d .
C22 C 0.13597(17) -0.1825(8) 0.34694(17) 0.1011(13) Uani 1.0 8 d .
C23 C 0.15911(14) -0.0646(6) 0.31497(13) 0.0825(11) Uani 1.0 8 d .
C24 C 0.16779(11) -0.1238(5) 0.26108(11) 0.0603(8) Uani 1.0 8 d .
C25 C 0.19159(12) 0.0041(5) 0.22526(12) 0.0641(8) Uani 1.0 8 d .
H4A H 0.1360 0.3219 0.0771 0.0803 Uiso 1.0 8 calc R
H4B H 0.1162 0.1288 0.1009 0.0803 Uiso 1.0 8 calc R
H5A H 0.2259 0.2130 0.1542 0.0901 Uiso 1.0 8 calc R
H5B H 0.2625 0.0451 0.1371 0.0901 Uiso 1.0 8 calc R
H7 H 0.0548 0.4169 0.0038 0.1014 Uiso 1.0 8 calc R
H8 H -0.0098 0.3724 -0.0830 0.1106 Uiso 1.0 8 calc R
H10 H -0.0510 0.1676 -0.1703 0.0990 Uiso 1.0 8 calc R
H11 H -0.0539 -0.1181 -0.2176 0.1120 Uiso 1.0 8 calc R
H12 H 0.0033 -0.3703 -0.1743 0.1378 Uiso 1.0 8 calc R
H13 H 0.0654 -0.3333 -0.0837 0.1273 Uiso 1.0 8 calc R
H15 H 0.1098 -0.1244 0.0020 0.0812 Uiso 1.0 8 calc R
H17 H 0.1879 -0.2860 0.1175 0.0857 Uiso 1.0 8 calc R
H18 H 0.1508 -0.4930 0.1724 0.0931 Uiso 1.0 8 calc R
H20C H 0.1199 -0.5448 0.2589 0.0952 Uiso 1.0 8 calc R
H21 H 0.1014 -0.4446 0.3505 0.1235 Uiso 1.0 8 calc R
H22 H 0.1313 -0.1403 0.3828 0.1213 Uiso 1.0 8 calc R
H23 H 0.1698 0.0599 0.3285 0.0990 Uiso 1.0 8 calc R
H25 H 0.2026 0.1289 0.2383 0.0769 Uiso 1.0 8 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 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, 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
C1 N1 C2 117.5(3) yes . .
C1 N2 C4 115.3(3) yes . .
C1 N2 C5 113.8(2) yes . .
C4 N2 C5 112.0(3) yes . .
N1 C1 N2 119.0(3) yes . .
N1 C1 C2 119.1(3) yes . 7_555
N2 C1 C2 121.9(3) yes . 7_555
N1 C2 C1 123.4(3) yes . 7_555
N1 C2 C3 114.7(3) yes . .
C1 C2 C3 121.9(3) yes 7_555 .
N3 C3 C2 178.5(4) yes . .
N2 C4 C6 113.7(3) yes . .
N2 C5 C16 113.2(3) yes . .
C4 C6 C7 119.7(3) yes . .
C4 C6 C15 122.2(3) yes . .
C7 C6 C15 118.1(3) yes . .
C6 C7 C8 121.3(4) yes . .
C7 C8 C9 122.0(4) yes . .
C8 C9 C10 123.4(3) yes . .
C8 C9 C14 117.3(3) yes . .
C10 C9 C14 119.3(3) yes . .
C9 C10 C11 121.5(4) yes . .
C10 C11 C12 119.9(4) yes . .
C11 C12 C13 120.4(4) yes . .
C12 C13 C14 121.3(4) yes . .
C9 C14 C13 117.5(3) yes . .
C9 C14 C15 119.5(3) yes . .
C13 C14 C15 123.0(3) yes . .
C6 C15 C14 121.8(3) yes . .
C5 C16 C17 121.7(3) yes . .
C5 C16 C25 118.6(3) yes . .
C17 C16 C25 119.7(3) yes . .
C16 C17 C18 120.9(3) yes . .
C17 C18 C19 121.4(4) yes . .
C18 C19 C20 123.4(4) yes . .
C18 C19 C24 119.3(3) yes . .
C20 C19 C24 117.3(4) yes . .
C19 C20 C21 119.1(5) yes . .
C20 C21 C22 121.2(5) yes . .
C21 C22 C23 121.0(5) yes . .
C22 C23 C24 121.2(4) yes . .
C19 C24 C23 120.1(3) yes . .
C19 C24 C25 118.0(3) yes . .
C23 C24 C25 121.9(3) yes . .
C16 C25 C24 120.7(3) yes . .
N2 C4 H4A 108.827 no . .
N2 C4 H4B 108.837 no . .
C6 C4 H4A 108.816 no . .
C6 C4 H4B 108.819 no . .
H4A C4 H4B 107.698 no . .
N2 C5 H5A 108.947 no . .
N2 C5 H5B 108.952 no . .
C16 C5 H5A 108.941 no . .
C16 C5 H5B 108.940 no . .
H5A C5 H5B 107.751 no . .
C6 C7 H7 119.356 no . .
C8 C7 H7 119.337 no . .
C7 C8 H8 118.997 no . .
C9 C8 H8 118.998 no . .
C9 C10 H10 119.226 no . .
C11 C10 H10 119.254 no . .
C10 C11 H11 120.033 no . .
C12 C11 H11 120.042 no . .
C11 C12 H12 119.788 no . .
C13 C12 H12 119.799 no . .
C12 C13 H13 119.344 no . .
C14 C13 H13 119.327 no . .
C6 C15 H15 119.068 no . .
C14 C15 H15 119.084 no . .
C16 C17 H17 119.562 no . .
C18 C17 H17 119.570 no . .
C17 C18 H18 119.299 no . .
C19 C18 H18 119.302 no . .
C19 C20 H20C 108.293 no . .
C21 C20 H20C 132.590 no . .
C20 C21 H21 119.376 no . .
C22 C21 H21 119.375 no . .
C21 C22 H22 119.523 no . .
C23 C22 H22 119.510 no . .
C22 C23 H23 119.372 no . .
C24 C23 H23 119.380 no . .
C16 C25 H25 119.643 no . .
C24 C25 H25 119.658 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 C1 1.333(4) yes .
N1 C2 1.340(4) yes .
N2 C1 1.398(4) yes .
N2 C4 1.473(4) yes .
N2 C5 1.476(3) yes .
N3 C3 1.145(5) yes .
C1 C2 1.404(5) yes 7_555
C2 C3 1.435(5) yes .
C4 C6 1.512(4) yes .
C5 C16 1.517(5) yes .
C6 C7 1.399(5) yes .
C6 C15 1.342(5) yes .
C7 C8 1.352(5) yes .
C8 C9 1.392(5) yes .
C9 C10 1.406(4) yes .
C9 C14 1.396(5) yes .
C10 C11 1.338(6) yes .
C11 C12 1.363(6) yes .
C12 C13 1.376(6) yes .
C13 C14 1.393(5) yes .
C14 C15 1.421(4) yes .
C16 C17 1.405(5) yes .
C16 C25 1.359(5) yes .
C17 C18 1.343(5) yes .
C18 C19 1.399(5) yes .
C19 C20 1.438(6) yes .
C19 C24 1.409(5) yes .
C20 C21 1.384(7) yes .
C21 C22 1.372(8) yes .
C22 C23 1.323(7) yes .
C23 C24 1.402(5) yes .
C24 C25 1.437(5) yes .
C4 H4A 0.970 no .
C4 H4B 0.970 no .
C5 H5A 0.970 no .
C5 H5B 0.970 no .
C7 H7 0.930 no .
C8 H8 0.930 no .
C10 H10 0.930 no .
C11 H11 0.930 no .
C12 H12 0.930 no .
C13 H13 0.930 no .
C15 H15 0.930 no .
C17 H17 0.930 no .
C18 H18 0.930 no .
C20 H20C 0.844 no .
C21 H21 0.930 no .
C22 H22 0.930 no .
C23 H23 0.930 no .
C25 H25 0.930 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 N1 2.790(4) no 7_555
N1 N3 3.370(4) no .
N1 C4 2.697(4) no .
N1 C5 3.400(4) no .
N1 C6 3.019(4) no .
N1 C7 3.489(5) no .
N2 C2 3.568(4) no .
N2 C3 2.901(5) no 7_555
N2 C15 2.964(4) no .
N2 C17 3.040(4) no .
N2 C25 3.597(4) no .
N3 C1 3.526(5) no 7_555
N3 C5 3.594(5) no 7_555
C1 C1 2.729(5) no 7_555
C1 C3 3.564(5) no .
C1 C6 3.029(4) no .
C1 C15 3.434(4) no .
C2 C2 2.634(4) no 7_555
C2 C5 3.062(5) no 7_555
C3 C5 3.112(5) no 7_555
C4 C16 3.022(4) no .
C4 C17 3.587(5) no .
C6 C9 2.817(4) no .
C7 C14 2.750(5) no .
C8 C15 2.733(5) no .
C9 C12 2.754(6) no .
C10 C13 2.728(6) no .
C11 C14 2.790(4) no .
C16 C19 2.793(5) no .
C17 C24 2.789(5) no .
C18 C25 2.768(5) no .
C19 C22 2.797(6) no .
C20 C23 2.772(7) no .
C21 C24 2.757(6) no .
N3 N3 3.569(4) no 7_565
N3 C2 3.344(4) no 7_565
N3 C3 3.242(4) no 7_565
N3 C23 3.427(5) no 4_564
C2 N3 3.344(4) no 7_565
C3 N3 3.242(4) no 7_565
C3 C3 3.302(5) no 7_565
C3 C21 3.568(6) no 4_554
C21 C3 3.568(6) no 4_555
C23 N3 3.427(5) no 4_565
N1 H4A 2.5030 no .
N1 H5A 3.4240 no .
N1 H7 3.5280 no .
N2 H15 2.7128 no .
N2 H17 2.8444 no .
N3 H5B 2.8969 no 7_555
N3 H17 3.2109 no 7_555
C1 H4A 2.6192 no .
C1 H4B 3.2300 no .
C1 H5A 2.7401 no .
C1 H5B 2.4948 no .
C1 H15 3.3052 no .
C2 H5A 3.5456 no 7_555
C2 H5B 2.6818 no 7_555
C3 H5B 2.4862 no 7_555
C3 H17 3.4163 no 7_555
C4 H5A 2.6034 no .
C4 H5B 3.2682 no .
C4 H7 2.6517 no .
C4 H15 2.6415 no .
C4 H17 3.5741 no .
C5 H4A 2.7459 no .
C5 H4B 2.5134 no .
C5 H17 2.7043 no .
C5 H25 2.5972 no .
C6 H8 3.2306 no .
C7 H4A 2.5550 no .
C7 H4B 3.0055 no .
C7 H15 3.1944 no .
C8 H10 2.6506 no .
C9 H7 3.2318 no .
C9 H11 3.2347 no .
C9 H13 3.2271 no .
C9 H15 3.2662 no .
C10 H8 2.6431 no .
C10 H12 3.1756 no .
C11 H13 3.2100 no .
C12 H10 3.1759 no .
C13 H11 3.2159 no .
C13 H15 2.6552 no .
C14 H8 3.2225 no .
C14 H10 3.2536 no .
C14 H12 3.2481 no .
C15 H4A 3.2534 no .
C15 H4B 2.8632 no .
C15 H7 3.1875 no .
C15 H13 2.6496 no .
C16 H4A 3.5208 no .
C16 H4B 2.5826 no .
C16 H18 3.2273 no .
C17 H4B 3.1217 no .
C17 H5A 3.3237 no .
C17 H5B 2.8573 no .
C17 H25 3.2314 no .
C18 H20C 2.5013 no .
C19 H17 3.2280 no .
C19 H21 3.2742 no .
C19 H23 3.2705 no .
C19 H25 3.2795 no .
C20 H18 2.6757 no .
C20 H22 3.2342 no .
C21 H23 3.1821 no .
C22 H20C 3.2139 no .
C23 H21 3.1747 no .
C23 H25 2.6648 no .
C24 H18 3.2602 no .
C24 H20C 3.1192 no .
C24 H22 3.2133 no .
C25 H4B 3.1579 no .
C25 H5A 2.5028 no .
C25 H5B 3.0141 no .
C25 H17 3.2243 no .
C25 H23 2.6488 no .
H4A H5A 2.5578 no .
H4A H5B 3.5593 no .
H4A H7 2.3498 no .
H4A H15 3.5315 no .
H4B H5A 2.6755 no .
H4B H5B 3.4394 no .
H4B H7 3.1123 no .
H4B H15 2.8918 no .
H4B H17 3.3106 no .
H4B H25 3.3831 no .
H5A H25 2.2704 no .
H5B H17 2.8645 no .
H5B H25 3.1373 no .
H7 H8 2.2588 no .
H8 H10 2.4922 no .
H10 H11 2.2583 no .
H11 H12 2.2908 no .
H12 H13 2.2938 no .
H13 H15 2.4957 no .
H15 H17 3.1038 no .
H17 H18 2.2571 no .
H18 H20C 2.3709 no .
H20C H21 2.4183 no .
H21 H22 2.2869 no .
H22 H23 2.2374 no .
H23 H25 2.4962 no .
N1 H22 3.3780 no 4_554
N3 H13 3.1747 no 1_565
N3 H15 3.1443 no 1_565
N3 H21 3.3598 no 4_554
N3 H22 3.1865 no 4_564
N3 H23 2.6781 no 4_564
C2 H22 3.3907 no 4_554
C3 H13 3.4489 no 1_565
C3 H15 3.5699 no 1_565
C3 H21 3.2631 no 4_554
C4 H18 3.2327 no 1_565
C5 H18 3.5992 no 1_565
C6 H22 3.4383 no 4_554
C7 H7 3.3080 no 3_565
C7 H8 3.5761 no 3_565
C7 H13 3.0817 no 1_565
C7 H22 3.5853 no 4_554
C8 H7 3.2947 no 3_565
C8 H12 3.5113 no 1_565
C8 H13 3.0599 no 1_565
C8 H21 3.4125 no 4_554
C8 H22 3.4257 no 4_554
C9 H4B 3.3772 no 3_555
C9 H22 3.0744 no 4_554
C10 H4B 3.0275 no 3_555
C11 H4B 3.1475 no 3_555
C11 H11 3.4863 no 2_554
C11 H20C 3.4705 no 3_545
C12 H4B 3.5593 no 3_555
C12 H8 3.1695 no 1_545
C12 H21 3.0910 no 4_544
C13 H7 3.4308 no 1_545
C13 H8 3.0900 no 1_545
C13 H21 3.0335 no 4_544
C13 H22 3.4088 no 4_554
C14 H22 2.8780 no 4_554
C15 H22 3.0887 no 4_554
C16 H10 3.5979 no 3_555
C16 H25 3.5096 no 6_545
C17 H4A 3.5237 no 1_545
C17 H10 3.3243 no 3_555
C17 H25 3.3643 no 6_545
C18 H4A 3.2848 no 1_545
C18 H5A 3.4548 no 1_545
C18 H10 2.9114 no 3_555
C18 H25 3.3118 no 6_545
C19 H5A 3.3287 no 6_545
C19 H5B 3.2468 no 6_545
C19 H10 2.7617 no 3_555
C19 H25 3.4030 no 6_545
C20 H5B 2.9185 no 6_545
C20 H10 3.2710 no 3_555
C21 H5B 2.8212 no 6_545
C21 H12 3.2995 no 4_545
C21 H13 3.4132 no 4_545
C22 H5A 3.3936 no 6_545
C22 H5B 3.0218 no 6_545
C23 H5A 3.0768 no 6_545
C23 H5B 3.3164 no 6_545
C23 H11 3.2131 no 3_555
C24 H5A 3.0332 no 6_545
C24 H5B 3.4330 no 6_545
C24 H10 3.0818 no 3_555
C24 H11 3.1429 no 3_555
C24 H25 3.5397 no 6_545
C25 H10 3.4966 no 3_555
C25 H11 3.3512 no 3_555
C25 H25 3.5742 no 6_545
H4A C17 3.5237 no 1_565
H4A C18 3.2848 no 1_565
H4A H17 3.0299 no 1_565
H4A H18 2.5352 no 1_565
H4B C9 3.3772 no 3_555
H4B C10 3.0275 no 3_555
H4B C11 3.1475 no 3_555
H4B C12 3.5593 no 3_555
H4B H10 3.2560 no 3_555
H4B H11 3.4516 no 3_555
H4B H18 3.1061 no 1_565
H5A C18 3.4548 no 1_565
H5A C19 3.3287 no 6_555
H5A C22 3.3936 no 6_555
H5A C23 3.0768 no 6_555
H5A C24 3.0332 no 6_555
H5A H18 2.8137 no 1_565
H5A H23 3.4102 no 6_555
H5B C19 3.2468 no 6_555
H5B C20 2.9185 no 6_555
H5B C21 2.8212 no 6_555
H5B C22 3.0218 no 6_555
H5B C23 3.3164 no 6_555
H5B C24 3.4330 no 6_555
H5B H20C 3.2995 no 6_555
H5B H21 3.2008 no 6_555
H5B H22 3.4658 no 6_555
H7 C7 3.3080 no 3_565
H7 C8 3.2947 no 3_565
H7 C13 3.4308 no 1_565
H7 H7 2.8280 no 3_565
H7 H8 2.7909 no 3_565
H7 H13 2.7531 no 1_565
H7 H15 3.4333 no 1_565
H8 C7 3.5761 no 3_565
H8 C12 3.1695 no 1_565
H8 C13 3.0900 no 1_565
H8 H7 2.7909 no 3_565
H8 H12 2.8735 no 1_565
H8 H13 2.7181 no 1_565
H8 H21 3.4526 no 4_554
H10 C16 3.5979 no 3_555
H10 C17 3.3243 no 3_555
H10 C18 2.9114 no 3_555
H10 C19 2.7617 no 3_555
H10 C20 3.2710 no 3_555
H10 C24 3.0818 no 3_555
H10 C25 3.4966 no 3_555
H10 H4B 3.2560 no 3_555
H10 H12 3.4544 no 1_565
H10 H18 3.2714 no 3_555
H10 H20C 3.4845 no 3_555
H11 C11 3.4863 no 2_554
H11 C23 3.2131 no 3_555
H11 C24 3.1429 no 3_555
H11 C25 3.3512 no 3_555
H11 H4B 3.4516 no 3_555
H11 H11 3.3148 no 2_554
H11 H12 3.5470 no 2_554
H11 H20C 2.8443 no 3_545
H11 H23 3.3292 no 3_555
H11 H25 3.4712 no 3_555
H12 C8 3.5113 no 1_545
H12 C21 3.2995 no 4_544
H12 H8 2.8735 no 1_545
H12 H10 3.4544 no 1_545
H12 H11 3.5470 no 2_554
H12 H12 3.5424 no 2_554
H12 H20C 3.1747 no 3_545
H12 H20C 3.5839 no 4_544
H12 H21 2.6064 no 4_544
H13 N3 3.1747 no 1_545
H13 C3 3.4489 no 1_545
H13 C7 3.0817 no 1_545
H13 C8 3.0599 no 1_545
H13 C21 3.4132 no 4_544
H13 H7 2.7531 no 1_545
H13 H8 2.7181 no 1_545
H13 H21 2.4873 no 4_544
H15 N3 3.1443 no 1_545
H15 C3 3.5699 no 1_545
H15 H7 3.4333 no 1_545
H15 H22 3.5027 no 4_554
H17 H4A 3.0299 no 1_545
H17 H23 3.4901 no 6_545
H18 C4 3.2327 no 1_545
H18 C5 3.5992 no 1_545
H18 H4A 2.5352 no 1_545
H18 H4B 3.1061 no 1_545
H18 H5A 2.8137 no 1_545
H18 H10 3.2714 no 3_555
H18 H25 3.1303 no 1_545
H20C C11 3.4705 no 3_545
H20C H5B 3.2995 no 6_545
H20C H10 3.4845 no 3_555
H20C H11 2.8443 no 3_545
H20C H12 3.1747 no 3_545
H20C H12 3.5839 no 4_545
H20C H23 3.2544 no 1_545
H20C H25 3.1166 no 1_545
H21 N3 3.3598 no 4_555
H21 C3 3.2631 no 4_555
H21 C8 3.4125 no 4_555
H21 C12 3.0910 no 4_545
H21 C13 3.0335 no 4_545
H21 H5B 3.2008 no 6_545
H21 H8 3.4526 no 4_555
H21 H12 2.6064 no 4_545
H21 H13 2.4873 no 4_545
H22 N1 3.3780 no 4_555
H22 N3 3.1865 no 4_565
H22 C2 3.3907 no 4_555
H22 C6 3.4383 no 4_555
H22 C7 3.5853 no 4_555
H22 C8 3.4257 no 4_555
H22 C9 3.0744 no 4_555
H22 C13 3.4088 no 4_555
H22 C14 2.8780 no 4_555
H22 C15 3.0887 no 4_555
H22 H5B 3.4658 no 6_545
H22 H15 3.5027 no 4_555
H23 N3 2.6781 no 4_565
H23 H5A 3.4102 no 6_545
H23 H11 3.3292 no 3_555
H23 H17 3.4901 no 6_555
H23 H20C 3.2544 no 1_565
H25 C16 3.5096 no 6_555
H25 C17 3.3643 no 6_555
H25 C18 3.3118 no 6_555
H25 C19 3.4030 no 6_555
H25 C24 3.5397 no 6_555
H25 C25 3.5742 no 6_555
H25 H11 3.4712 no 3_555
H25 H18 3.1303 no 1_565
H25 H20C 3.1166 no 1_565
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_3
_geom_torsion_site_symmetry_4
C1 N1 C2 C1 1.4(4) no . 7_555
C1 N1 C2 C3 -176.24(19) no . .
C2 N1 C1 N2 -179.5(2) no . .
C2 N1 C1 C2 -1.4(4) no . 7_555
C1 N2 C4 C6 64.4(3) no . .
C4 N2 C1 N1 14.6(3) no . .
C4 N2 C1 C2 -163.5(2) no . 7_555
C1 N2 C5 C16 -161.3(3) no . .
C5 N2 C1 N1 -116.7(3) no . .
C5 N2 C1 C2 65.2(3) no . 7_555
C4 N2 C5 C16 65.7(3) no . .
C5 N2 C4 C6 -163.4(3) no . .
N1 C1 C2 N1 1.5(4) no 7_555 7_555
N1 C1 C2 C3 -176.1(2) no 7_555 7_555
N2 C1 C2 N1 179.5(2) no 7_555 7_555
N2 C1 C2 C3 2.0(4) no 7_555 7_555
N2 C4 C6 C7 -138.9(3) no . .
N2 C4 C6 C15 42.2(4) no . .
N2 C5 C16 C17 50.3(4) no . .
N2 C5 C16 C25 -131.0(3) no . .
C4 C6 C7 C8 -179.5(3) no . .
C4 C6 C15 C14 -179.8(3) no . .
C7 C6 C15 C14 1.2(5) no . .
C15 C6 C7 C8 -0.5(5) no . .
C6 C7 C8 C9 -0.8(6) no . .
C7 C8 C9 C10 -176.3(4) no . .
C7 C8 C9 C14 1.3(6) no . .
C8 C9 C10 C11 178.5(4) no . .
C8 C9 C14 C13 -179.7(3) no . .
C8 C9 C14 C15 -0.6(5) no . .
C10 C9 C14 C13 -1.9(5) no . .
C10 C9 C14 C15 177.1(3) no . .
C14 C9 C10 C11 0.9(5) no . .
C9 C10 C11 C12 0.6(6) no . .
C10 C11 C12 C13 -0.9(7) no . .
C11 C12 C13 C14 -0.2(7) no . .
C12 C13 C14 C9 1.6(6) no . .
C12 C13 C14 C15 -177.4(4) no . .
C9 C14 C15 C6 -0.7(5) no . .
C13 C14 C15 C6 178.4(4) no . .
C5 C16 C17 C18 179.6(3) no . .
C5 C16 C25 C24 179.9(2) no . .
C17 C16 C25 C24 -1.3(4) no . .
C25 C16 C17 C18 0.9(4) no . .
C16 C17 C18 C19 -0.2(5) no . .
C17 C18 C19 C20 177.5(3) no . .
C17 C18 C19 C24 -0.2(5) no . .
C18 C19 C20 C21 -177.7(3) no . .
C18 C19 C24 C23 179.1(3) no . .
C18 C19 C24 C25 -0.2(4) no . .
C20 C19 C24 C23 1.3(4) no . .
C20 C19 C24 C25 -178.0(3) no . .
C24 C19 C20 C21 -0.0(5) no . .
C19 C20 C21 C22 -1.8(6) no . .
C20 C21 C22 C23 2.4(6) no . .
C21 C22 C23 C24 -1.0(6) no . .
C22 C23 C24 C19 -0.8(5) no . .
C22 C23 C24 C25 178.5(3) no . .
C19 C24 C25 C16 1.0(4) no . .
C23 C24 C25 C16 -178.4(3) no . .
