#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:03:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180057 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/03/7050307.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_7050307
loop_
_publ_author_name
'Liu, Simin'
'Wu, Xiaojun'
'Zhang, Shiwei'
'Yao, Junhua'
'Liang, Feng'
'Wu, Chengtai'
_publ_section_title
;
 Facile synthesis of novel macrocyclic polyamines derived from
 diphenylglycolurilElectronic supplementary information (ESI)
 available: ESI mass spectra of 5a, 6, alone and with added
 Ni(CH3COO)2, and 7. See http://www.rsc.org/suppdata/nj/b4/b400123k/
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              562
_journal_paper_doi               10.1039/b400123k
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C52 H64 N16 O4'
_chemical_formula_weight         977.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens
;
hydrogen atoms are generated by HFIX
instructions
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.736(4)
_cell_length_b                   15.807(3)
_cell_length_c                   16.385(3)
_cell_measurement_reflns_used    22137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.49
_cell_volume                     4788(2)
_computing_cell_refinement
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381 USA.
;
_computing_data_collection
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_molecular_graphics
;
Interactive Molecular Graphics XP, Virsion
4.2 for MSDOS (1990), Siemens Analytical
X-ray Instruments Inc., Madison, Wisconsin,
USA.
;
_computing_publication_material
;
Sheldrick, G. M. (1997) SHELXL97, Program
for the refinement of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997) SHELXL97, Program
for the Refinement of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_solution
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22137
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment
;
hydrogen coordinates ride on the coordinates
of the previous atom, the isotropic U values
are 1.2 OR 1.5 time over the U values of the
previous atom.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0844P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                2269
_reflns_number_total             5474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400123k.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4788.0(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.43522(10) 0.97284(11) 0.29727(11) 0.0561(5) Uani 1 1 d . . .
O2 O 0.28074(11) 1.23391(12) 0.13509(12) 0.0653(6) Uani 1 1 d . . .
N1 N 0.33869(10) 0.97996(12) 0.15177(12) 0.0435(5) Uani 1 1 d . . .
N2 N 0.31666(11) 0.99664(12) 0.27162(12) 0.0461(5) Uani 1 1 d . . .
N3 N 0.25097(11) 1.12147(12) 0.20112(13) 0.0476(5) Uani 1 1 d . . .
N4 N 0.26431(11) 1.09828(13) 0.07518(13) 0.0492(5) Uani 1 1 d . . .
N5 N 0.33435(12) 1.12518(14) 0.36386(13) 0.0542(6) Uani 1 1 d . . .
N6 N 0.37705(12) 1.07449(13) 0.06438(13) 0.0507(6) Uani 1 1 d . . .
N7 N 0.52927(13) 1.19584(16) 0.47198(16) 0.0649(7) Uani 1 1 d . . .
N8 N 0.6068(3) 1.2328(5) 0.6502(5) 0.257(4) Uani 1 1 d . . .
C1 C 0.25131(13) 1.02935(15) 0.19620(15) 0.0445(6) Uani 1 1 d . . .
C2 C 0.26501(13) 1.01317(15) 0.11042(15) 0.0431(6) Uani 1 1 d . . .
C3 C 0.37076(15) 0.98359(15) 0.24532(16) 0.0452(6) Uani 1 1 d . . .
C4 C 0.26801(14) 1.15959(17) 0.13828(17) 0.0497(7) Uani 1 1 d . . .
C5 C 0.33325(15) 1.03336(17) 0.36151(16) 0.0547(7) Uani 1 1 d . . .
H5A H 0.2976 1.0135 0.3800 0.066 Uiso 1 1 calc R . .
H5B H 0.3801 1.0126 0.4060 0.066 Uiso 1 1 calc R . .
C6 C 0.26714(16) 1.15731(17) 0.29075(17) 0.0560(7) Uani 1 1 d . . .
H6A H 0.2703 1.2184 0.2879 0.067 Uiso 1 1 calc R . .
H6B H 0.2276 1.1444 0.3050 0.067 Uiso 1 1 calc R . .
C7 C 0.37740(14) 0.98870(16) 0.09597(16) 0.0475(6) Uani 1 1 d . . .
H7A H 0.4271 0.9706 0.1319 0.057 Uiso 1 1 calc R . .
H7B H 0.3553 0.9516 0.0433 0.057 Uiso 1 1 calc R . .
C8 C 0.30440(15) 1.10848(17) 0.02090(16) 0.0531(7) Uani 1 1 d . . .
H8A H 0.2776 1.0807 -0.0377 0.064 Uiso 1 1 calc R . .
H8B H 0.3069 1.1682 0.0092 0.064 Uiso 1 1 calc R . .
C9 C 0.21454(13) 0.95336(16) 0.03837(16) 0.0478(6) Uani 1 1 d . . .
C10 C 0.21997(16) 0.86664(17) 0.0563(2) 0.0595(7) Uani 1 1 d . . .
H10 H 0.2552 0.8467 0.1122 0.071 Uiso 1 1 calc R . .
C11 C 0.17371(19) 0.8101(2) -0.0078(3) 0.0778(10) Uani 1 1 d . . .
H11 H 0.1767 0.7527 0.0060 0.093 Uiso 1 1 calc R . .
C12 C 0.12328(19) 0.8387(3) -0.0920(2) 0.0834(11) Uani 1 1 d . . .
H12 H 0.0927 0.8006 -0.1357 0.100 Uiso 1 1 calc R . .
C13 C 0.11831(16) 0.9230(3) -0.1110(2) 0.0797(10) Uani 1 1 d . . .
H13 H 0.0849 0.9417 -0.1686 0.096 Uiso 1 1 calc R . .
C14 C 0.16164(15) 0.9811(2) -0.04706(18) 0.0659(8) Uani 1 1 d . . .
H14 H 0.1558 1.0386 -0.0605 0.079 Uiso 1 1 calc R . .
C15 C 0.18239(14) 0.99179(16) 0.19173(16) 0.0484(6) Uani 1 1 d . . .
C16 C 0.18229(15) 0.91879(17) 0.23885(18) 0.0563(7) Uani 1 1 d . . .
H16 H 0.2256 0.8913 0.2752 0.068 Uiso 1 1 calc R . .
C17 C 0.11809(18) 0.88708(19) 0.2318(2) 0.0683(8) Uani 1 1 d . . .
H17 H 0.1185 0.8391 0.2649 0.082 Uiso 1 1 calc R . .
C18 C 0.05277(18) 0.9260(2) 0.1760(2) 0.0754(9) Uani 1 1 d . . .
H18 H 0.0095 0.9032 0.1702 0.091 Uiso 1 1 calc R . .
C19 C 0.05238(16) 0.9982(2) 0.1294(2) 0.0727(9) Uani 1 1 d . . .
H19 H 0.0090 1.0249 0.0921 0.087 Uiso 1 1 calc R . .
C20 C 0.11714(16) 1.03087(19) 0.1384(2) 0.0642(8) Uani 1 1 d . . .
H20 H 0.1167 1.0806 0.1078 0.077 Uiso 1 1 calc R . .
C21 C 0.39939(16) 1.16465(18) 0.36687(17) 0.0601(8) Uani 1 1 d . . .
H21A H 0.3943 1.2256 0.3672 0.072 Uiso 1 1 calc R . .
H21B H 0.4031 1.1496 0.3117 0.072 Uiso 1 1 calc R . .
C22 C 0.46845(15) 1.13894(19) 0.44924(18) 0.0627(8) Uani 1 1 d . . .
H22A H 0.4588 1.1349 0.5018 0.075 Uiso 1 1 calc R . .
H22B H 0.4822 1.0831 0.4382 0.075 Uiso 1 1 calc R . .
C23 C 0.5248(3) 1.2698(3) 0.5146(3) 0.1304(17) Uani 1 1 d . . .
H23A H 0.4764 1.2928 0.4812 0.156 Uiso 1 1 calc R . .
H23B H 0.5582 1.3108 0.5110 0.156 Uiso 1 1 calc R . .
C24 C 0.5402(3) 1.2598(3) 0.6070(3) 0.1122(14) Uani 1 1 d . . .
H24A H 0.5350 1.3133 0.6324 0.135 Uiso 1 1 calc R . .
H24B H 0.5073 1.2191 0.6125 0.135 Uiso 1 1 calc R . .
C25 C 0.43069(15) 1.12874(18) 0.13569(18) 0.0589(7) Uani 1 1 d . . .
H25A H 0.4749 1.0967 0.1687 0.071 Uiso 1 1 calc R . .
H25B H 0.4126 1.1442 0.1789 0.071 Uiso 1 1 calc R . .
C26 C 0.44805(17) 1.20864(19) 0.0987(2) 0.0684(8) Uani 1 1 d . . .
H26A H 0.4055 1.2446 0.0744 0.082 Uiso 1 1 calc R . .
H26B H 0.4861 1.2387 0.1492 0.082 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C2 112.35(19) . . ?
C3 N1 C7 124.5(2) . . ?
C2 N1 C7 115.39(18) . . ?
C3 N2 C1 111.24(19) . . ?
C3 N2 C5 120.9(2) . . ?
C1 N2 C5 114.57(19) . . ?
C4 N3 C1 112.8(2) . . ?
C4 N3 C6 124.3(2) . . ?
C1 N3 C6 115.91(19) . . ?
C4 N4 C2 111.07(19) . . ?
C4 N4 C8 121.0(2) . . ?
C2 N4 C8 115.55(19) . . ?
C5 N5 C6 109.2(2) . . ?
C5 N5 C21 115.4(2) . . ?
C6 N5 C21 113.7(2) . . ?
C8 N6 C7 111.0(2) . . ?
C8 N6 C25 114.8(2) . . ?
C7 N6 C25 112.5(2) . . ?
C23 N7 C26 113.9(3) . 2_655 ?
C23 N7 C22 113.8(3) . . ?
C26 N7 C22 116.1(2) 2_655 . ?
N2 C1 N3 109.51(19) . . ?
N2 C1 C15 113.4(2) . . ?
N3 C1 C15 111.4(2) . . ?
N2 C1 C2 103.03(18) . . ?
N3 C1 C2 102.63(18) . . ?
C15 C1 C2 116.07(19) . . ?
N1 C2 N4 109.59(19) . . ?
N1 C2 C9 110.36(19) . . ?
N4 C2 C9 112.93(19) . . ?
N1 C2 C1 102.59(18) . . ?
N4 C2 C1 103.27(18) . . ?
C9 C2 C1 117.4(2) . . ?
O1 C3 N1 126.5(2) . . ?
O1 C3 N2 125.8(2) . . ?
N1 C3 N2 107.6(2) . . ?
O2 C4 N3 126.5(2) . . ?
O2 C4 N4 125.6(2) . . ?
N3 C4 N4 107.8(2) . . ?
N5 C5 N2 114.50(19) . . ?
N5 C6 N3 112.9(2) . . ?
N6 C7 N1 113.2(2) . . ?
N6 C8 N4 114.06(19) . . ?
C10 C9 C14 118.0(3) . . ?
C10 C9 C2 119.4(2) . . ?
C14 C9 C2 122.6(2) . . ?
C11 C10 C9 120.9(3) . . ?
C12 C11 C10 120.0(3) . . ?
C13 C12 C11 119.7(3) . . ?
C12 C13 C14 121.5(3) . . ?
C13 C14 C9 119.8(3) . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 C1 119.2(2) . . ?
C16 C15 C1 122.4(2) . . ?
C17 C16 C15 120.0(3) . . ?
C16 C17 C18 120.7(3) . . ?
C19 C18 C17 119.6(3) . . ?
C18 C19 C20 119.4(3) . . ?
C15 C20 C19 121.8(3) . . ?
N5 C21 C22 113.6(2) . . ?
N7 C22 C21 115.1(2) . . ?
N7 C23 C24 114.3(4) . . ?
N8 C24 C23 106.7(6) . . ?
N6 C25 C26 113.6(2) . . ?
N7 C26 C25 115.2(2) 2_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.228(3) . ?
O2 C4 1.210(3) . ?
N1 C3 1.368(3) . ?
N1 C2 1.460(3) . ?
N1 C7 1.471(3) . ?
N2 C3 1.387(3) . ?
N2 C1 1.454(3) . ?
N2 C5 1.472(3) . ?
N3 C4 1.370(3) . ?
N3 C1 1.459(3) . ?
N3 C6 1.464(3) . ?
N4 C4 1.394(3) . ?
N4 C2 1.461(3) . ?
N4 C8 1.476(3) . ?
N5 C5 1.452(3) . ?
N5 C6 1.457(3) . ?
N5 C21 1.466(3) . ?
N6 C8 1.447(3) . ?
N6 C7 1.450(3) . ?
N6 C25 1.470(3) . ?
N7 C23 1.387(5) . ?
N7 C26 1.448(4) 2_655 ?
N7 C22 1.453(3) . ?
N8 C24 1.307(7) . ?
C1 C15 1.518(3) . ?
C1 C2 1.576(3) . ?
C2 C9 1.505(3) . ?
C9 C10 1.396(4) . ?
C9 C14 1.401(3) . ?
C10 C11 1.382(4) . ?
C11 C12 1.377(5) . ?
C12 C13 1.362(5) . ?
C13 C14 1.378(4) . ?
C15 C20 1.380(4) . ?
C15 C16 1.389(4) . ?
C16 C17 1.378(4) . ?
C17 C18 1.388(4) . ?
C18 C19 1.371(4) . ?
C19 C20 1.383(4) . ?
C21 C22 1.512(4) . ?
C23 C24 1.409(6) . ?
C25 C26 1.513(4) . ?
C26 N7 1.448(4) 2_655 ?
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
_geom_torsion_publ_flag
C3 N2 C1 N3 -94.5(2) . . . . ?
C5 N2 C1 N3 47.1(3) . . . . ?
C3 N2 C1 C15 140.4(2) . . . . ?
C5 N2 C1 C15 -78.0(3) . . . . ?
C3 N2 C1 C2 14.1(2) . . . . ?
C5 N2 C1 C2 155.8(2) . . . . ?
C4 N3 C1 N2 103.8(2) . . . . ?
C6 N3 C1 N2 -48.4(3) . . . . ?
C4 N3 C1 C15 -130.0(2) . . . . ?
C6 N3 C1 C15 77.8(3) . . . . ?
C4 N3 C1 C2 -5.1(3) . . . . ?
C6 N3 C1 C2 -157.3(2) . . . . ?
C3 N1 C2 N4 102.5(2) . . . . ?
C7 N1 C2 N4 -48.4(3) . . . . ?
C3 N1 C2 C9 -132.5(2) . . . . ?
C7 N1 C2 C9 76.6(2) . . . . ?
C3 N1 C2 C1 -6.7(3) . . . . ?
C7 N1 C2 C1 -157.59(19) . . . . ?
C4 N4 C2 N1 -95.9(2) . . . . ?
C8 N4 C2 N1 46.7(3) . . . . ?
C4 N4 C2 C9 140.6(2) . . . . ?
C8 N4 C2 C9 -76.7(3) . . . . ?
C4 N4 C2 C1 12.8(3) . . . . ?
C8 N4 C2 C1 155.51(19) . . . . ?
N2 C1 C2 N1 -4.4(2) . . . . ?
N3 C1 C2 N1 109.4(2) . . . . ?
C15 C1 C2 N1 -128.9(2) . . . . ?
N2 C1 C2 N4 -118.33(19) . . . . ?
N3 C1 C2 N4 -4.6(2) . . . . ?
C15 C1 C2 N4 117.2(2) . . . . ?
N2 C1 C2 C9 116.7(2) . . . . ?
N3 C1 C2 C9 -129.5(2) . . . . ?
C15 C1 C2 C9 -7.8(3) . . . . ?
C2 N1 C3 O1 -167.8(2) . . . . ?
C7 N1 C3 O1 -20.0(4) . . . . ?
C2 N1 C3 N2 15.8(3) . . . . ?
C7 N1 C3 N2 163.6(2) . . . . ?
C1 N2 C3 O1 164.6(2) . . . . ?
C5 N2 C3 O1 25.7(4) . . . . ?
C1 N2 C3 N1 -18.9(3) . . . . ?
C5 N2 C3 N1 -157.8(2) . . . . ?
C1 N3 C4 O2 -169.8(3) . . . . ?
C6 N3 C4 O2 -20.3(4) . . . . ?
C1 N3 C4 N4 13.4(3) . . . . ?
C6 N3 C4 N4 162.9(2) . . . . ?
C2 N4 C4 O2 166.6(3) . . . . ?
C8 N4 C4 O2 26.2(4) . . . . ?
C2 N4 C4 N3 -16.5(3) . . . . ?
C8 N4 C4 N3 -156.9(2) . . . . ?
C6 N5 C5 N2 52.4(3) . . . . ?
C21 N5 C5 N2 -77.2(3) . . . . ?
C3 N2 C5 N5 85.5(3) . . . . ?
C1 N2 C5 N5 -52.1(3) . . . . ?
C5 N5 C6 N3 -52.0(3) . . . . ?
C21 N5 C6 N3 78.5(3) . . . . ?
C4 N3 C6 N5 -95.7(3) . . . . ?
C1 N3 C6 N5 52.9(3) . . . . ?
C8 N6 C7 N1 -51.0(3) . . . . ?
C25 N6 C7 N1 79.1(3) . . . . ?
C3 N1 C7 N6 -94.4(3) . . . . ?
C2 N1 C7 N6 52.5(3) . . . . ?
C7 N6 C8 N4 49.8(3) . . . . ?
C25 N6 C8 N4 -79.1(3) . . . . ?
C4 N4 C8 N6 89.1(3) . . . . ?
C2 N4 C8 N6 -49.6(3) . . . . ?
N1 C2 C9 C10 43.8(3) . . . . ?
N4 C2 C9 C10 166.9(2) . . . . ?
C1 C2 C9 C10 -73.2(3) . . . . ?
N1 C2 C9 C14 -136.2(2) . . . . ?
N4 C2 C9 C14 -13.1(3) . . . . ?
C1 C2 C9 C14 106.9(3) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C2 C9 C10 C11 179.0(3) . . . . ?
C9 C10 C11 C12 2.6(5) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C12 C13 C14 C9 3.0(5) . . . . ?
C10 C9 C14 C13 -1.7(4) . . . . ?
C2 C9 C14 C13 178.3(3) . . . . ?
N2 C1 C15 C20 164.6(2) . . . . ?
N3 C1 C15 C20 40.6(3) . . . . ?
C2 C1 C15 C20 -76.4(3) . . . . ?
N2 C1 C15 C16 -15.9(3) . . . . ?
N3 C1 C15 C16 -140.0(2) . . . . ?
C2 C1 C15 C16 103.1(3) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
C1 C15 C16 C17 -179.5(2) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C16 C17 C18 C19 -2.0(5) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C16 C15 C20 C19 -1.6(4) . . . . ?
C1 C15 C20 C19 177.9(3) . . . . ?
C18 C19 C20 C15 1.4(5) . . . . ?
C5 N5 C21 C22 -59.5(3) . . . . ?
C6 N5 C21 C22 173.1(2) . . . . ?
C23 N7 C22 C21 76.0(3) . . . . ?
C26 N7 C22 C21 -59.0(3) 2_655 . . . ?
N5 C21 C22 N7 -160.1(2) . . . . ?
C26 N7 C23 C24 -148.7(4) 2_655 . . . ?
C22 N7 C23 C24 75.3(5) . . . . ?
N7 C23 C24 N8 61.4(6) . . . . ?
C8 N6 C25 C26 -69.5(3) . . . . ?
C7 N6 C25 C26 162.3(2) . . . . ?
N6 C25 C26 N7 -54.2(3) . . . 2_655 ?
