#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/70/2227045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2227045
loop_
_publ_author_name
'Khan, F. Nawaz'
'Roopan, S. Mohana'
'Malathi, N.'
'Hathwar, Venkatesha R.'
'Akkurt, Mehmet'
_publ_section_title
;
 N-[2-(4-Methyl-2-quinolyl)phenyl]acetamide: a P1
 structure with Z = 4
;
_journal_coeditor_code           PV2303
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2043
_journal_page_last               o2044
_journal_paper_doi               10.1107/S1600536810027650
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H16 N2 O'
_chemical_formula_moiety         'C18 H16 N2 O'
_chemical_formula_sum            'C18 H16 N2 O'
_chemical_formula_weight         276.33
_chemical_name_systematic
;
N-[2-(4-Methyl-2-quinolyl)phenyl]acetamide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.414(5)
_cell_angle_beta                 99.188(5)
_cell_angle_gamma                90.065(5)
_cell_formula_units_Z            4
_cell_length_a                   9.7383(5)
_cell_length_b                   9.9035(6)
_cell_length_c                   15.2809(9)
_cell_measurement_reflns_used    1432
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.54
_cell_measurement_theta_min      1.98
_cell_volume                     1425.24(14)
_computing_cell_refinement       'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur Eos(Nova) CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29328
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         5290
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1055P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                3314
_reflns_number_total             5290
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2303.cif
_cod_data_source_block           I
_cod_database_code               2227045
_cod_database_fobs_code          2227045
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.5433(4) 0.3283(5) -0.0893(3) 0.0679(16) Uani . . 1.000
N N1 0.9301(5) 0.0670(5) 0.0014(3) 0.0477(17) Uani . . 1.000
N N2 0.7568(5) 0.2789(5) -0.0233(3) 0.0479(17) Uani . . 1.000
C C1 0.8509(5) 0.0467(6) 0.0608(4) 0.0447(19) Uani . . 1.000
C C2 0.8302(6) -0.0875(6) 0.0787(4) 0.049(2) Uani . . 1.000
C C3 0.8889(5) -0.2001(6) 0.0339(4) 0.050(2) Uani . . 1.000
C C4 0.9720(5) -0.1799(6) -0.0317(4) 0.0468(19) Uani . . 1.000
C C5 1.0340(6) -0.2906(7) -0.0856(4) 0.058(2) Uani . . 1.000
C C6 1.1092(7) -0.2636(7) -0.1487(4) 0.064(3) Uani . . 1.000
C C7 1.1259(7) -0.1275(7) -0.1600(4) 0.063(3) Uani . . 1.000
C C8 1.0672(6) -0.0231(7) -0.1108(4) 0.057(2) Uani . . 1.000
C C9 0.9890(5) -0.0465(6) -0.0459(4) 0.047(2) Uani . . 1.000
C C10 0.8644(7) -0.3407(7) 0.0521(5) 0.066(3) Uani . . 1.000
C C11 0.7762(6) 0.1633(5) 0.1048(4) 0.0446(17) Uani . . 1.000
C C12 0.7446(7) 0.1650(6) 0.1914(4) 0.057(2) Uani . . 1.000
C C13 0.6635(7) 0.2636(8) 0.2323(4) 0.065(3) Uani . . 1.000
C C14 0.6128(7) 0.3667(7) 0.1878(4) 0.062(2) Uani . . 1.000
C C15 0.6434(6) 0.3709(6) 0.1040(4) 0.0507(19) Uani . . 1.000
C C16 0.7258(5) 0.2726(6) 0.0623(4) 0.0442(17) Uani . . 1.000
C C17 0.6659(6) 0.3079(6) -0.0933(4) 0.049(2) Uani . . 1.000
C C18 0.7213(6) 0.3083(8) -0.1781(4) 0.066(2) Uani . . 1.000
O O2 0.2107(4) 0.0456(6) 0.5805(3) 0.0728(18) Uani . . 1.000
N N3 0.5519(5) 0.3067(5) 0.4898(3) 0.0489(17) Uani . . 1.000
N N4 0.3917(5) 0.0960(5) 0.5163(3) 0.0500(17) Uani . . 1.000
C C19 0.4453(6) 0.3265(6) 0.4306(4) 0.0429(17) Uani . . 1.000
C C20 0.4127(6) 0.4601(6) 0.4125(4) 0.051(2) Uani . . 1.000
C C21 0.4952(6) 0.5736(6) 0.4563(4) 0.0477(19) Uani . . 1.000
C C22 0.6121(5) 0.5530(6) 0.5222(4) 0.0435(17) Uani . . 1.000
C C23 0.7021(7) 0.6627(7) 0.5749(4) 0.059(2) Uani . . 1.000
C C24 0.8104(7) 0.6361(7) 0.6365(4) 0.063(3) Uani . . 1.000
C C25 0.8316(6) 0.5019(7) 0.6502(4) 0.061(3) Uani . . 1.000
C C26 0.7462(6) 0.3954(7) 0.6017(4) 0.057(2) Uani . . 1.000
C C27 0.6368(6) 0.4191(5) 0.5363(4) 0.0437(17) Uani . . 1.000
C C28 0.4617(7) 0.7137(6) 0.4391(5) 0.068(3) Uani . . 1.000
C C29 0.3475(6) 0.2082(6) 0.3856(4) 0.0465(19) Uani . . 1.000
C C30 0.2745(7) 0.2048(7) 0.2995(4) 0.061(2) Uani . . 1.000
C C31 0.1718(7) 0.1061(8) 0.2583(5) 0.070(3) Uani . . 1.000
C C32 0.1437(7) 0.0043(7) 0.3041(5) 0.065(3) Uani . . 1.000
C C33 0.2144(6) 0.0003(6) 0.3879(4) 0.0527(19) Uani . . 1.000
C C34 0.3185(5) 0.1019(6) 0.4296(4) 0.050(2) Uani . . 1.000
C C35 0.3340(6) 0.0675(6) 0.5860(4) 0.051(2) Uani . . 1.000
C C36 0.4340(6) 0.0684(8) 0.6700(4) 0.066(3) Uani . . 1.000
O O3 0.7086(4) 1.0413(5) 0.5781(3) 0.0692(16) Uani . . 1.000
N N5 1.0455(4) 0.7212(5) 0.4866(3) 0.0451(16) Uani . . 1.000
N N6 0.8859(5) 0.9444(5) 0.5108(3) 0.0479(16) Uani . . 1.000
C C37 0.9378(5) 0.6617(6) 0.4268(3) 0.0423(17) Uani . . 1.000
C C38 0.9110(6) 0.5172(6) 0.4096(4) 0.0480(17) Uani . . 1.000
C C39 0.9949(6) 0.4330(6) 0.4534(4) 0.050(2) Uani . . 1.000
C C40 1.1085(6) 0.4948(6) 0.5202(4) 0.0474(19) Uani . . 1.000
C C41 1.1998(7) 0.4191(7) 0.5722(4) 0.057(2) Uani . . 1.000
C C42 1.3077(7) 0.4881(8) 0.6362(5) 0.064(3) Uani . . 1.000
C C43 1.3243(6) 0.6285(8) 0.6493(4) 0.064(3) Uani . . 1.000
C C44 1.2377(6) 0.7027(7) 0.5996(4) 0.054(2) Uani . . 1.000
C C45 1.1293(5) 0.6383(6) 0.5340(4) 0.0441(19) Uani . . 1.000
C C46 0.9622(7) 0.2814(7) 0.4362(5) 0.069(3) Uani . . 1.000
C C47 0.8399(6) 0.7511(6) 0.3819(4) 0.0448(17) Uani . . 1.000
C C48 0.7663(7) 0.7020(7) 0.2959(4) 0.057(2) Uani . . 1.000
C C49 0.6643(7) 0.7741(8) 0.2551(4) 0.067(3) Uani . . 1.000
C C50 0.6357(6) 0.9044(7) 0.2999(5) 0.061(3) Uani . . 1.000
C C51 0.7087(6) 0.9602(7) 0.3832(4) 0.053(2) Uani . . 1.000
C C52 0.8113(5) 0.8866(6) 0.4248(4) 0.0446(17) Uani . . 1.000
C C53 0.8323(6) 1.0137(6) 0.5815(4) 0.050(2) Uani . . 1.000
C C54 0.9305(7) 1.0539(8) 0.6673(4) 0.070(3) Uani . . 1.000
O O4 0.0423(4) 0.3327(6) -0.0889(3) 0.0733(18) Uani . . 1.000
N N7 0.4267(5) 0.6515(5) 0.0017(3) 0.0443(16) Uani . . 1.000
N N8 0.2536(5) 0.4286(5) -0.0231(3) 0.0471(16) Uani . . 1.000
C C55 0.3477(6) 0.7108(6) 0.0610(3) 0.0449(17) Uani . . 1.000
C C56 0.3282(6) 0.8550(6) 0.0788(4) 0.049(2) Uani . . 1.000
C C57 0.3881(6) 0.9399(6) 0.0347(4) 0.0529(19) Uani . . 1.000
C C58 0.4710(5) 0.8799(6) -0.0307(4) 0.0443(19) Uani . . 1.000
C C59 0.5375(6) 0.9536(7) -0.0836(5) 0.060(2) Uani . . 1.000
C C60 0.6132(6) 0.8888(7) -0.1453(4) 0.060(3) Uani . . 1.000
C C61 0.6281(6) 0.7468(8) -0.1591(4) 0.060(2) Uani . . 1.000
C C62 0.5646(6) 0.6722(7) -0.1089(4) 0.056(2) Uani . . 1.000
C C63 0.4868(5) 0.7360(6) -0.0448(4) 0.0447(19) Uani . . 1.000
C C64 0.3641(7) 1.0908(7) 0.0524(5) 0.069(3) Uani . . 1.000
C C65 0.2726(5) 0.6201(5) 0.1057(3) 0.0419(17) Uani . . 1.000
C C66 0.2424(6) 0.6714(7) 0.1922(4) 0.058(2) Uani . . 1.000
C C67 0.1606(7) 0.5957(8) 0.2330(4) 0.064(3) Uani . . 1.000
C C68 0.1105(7) 0.4662(7) 0.1882(5) 0.062(3) Uani . . 1.000
C C69 0.1415(6) 0.4109(6) 0.1048(4) 0.0527(19) Uani . . 1.000
C C70 0.2233(5) 0.4852(6) 0.0627(4) 0.0461(19) Uani . . 1.000
C C71 0.1644(6) 0.3579(6) -0.0941(4) 0.050(2) Uani . . 1.000
C C72 0.2186(7) 0.3182(8) -0.1798(5) 0.067(3) Uani . . 1.000
H H2 0.77570 -0.09830 0.12170 0.0580 Uiso calc R 1.000
H H2N 0.84080 0.26300 -0.03210 0.0580 Uiso calc R 1.000
H H5 1.02300 -0.38050 -0.07780 0.0690 Uiso calc R 1.000
H H6 1.14940 -0.33520 -0.18410 0.0770 Uiso calc R 1.000
H H7 1.17860 -0.10960 -0.20240 0.0760 Uiso calc R 1.000
H H8 1.07860 0.06600 -0.11990 0.0680 Uiso calc R 1.000
H H10A 0.93300 -0.35620 0.10140 0.0990 Uiso calc R 1.000
H H10B 0.87120 -0.40900 -0.00100 0.0990 Uiso calc R 1.000
H H10C 0.77320 -0.34690 0.06770 0.0990 Uiso calc R 1.000
H H12 0.77970 0.09710 0.22210 0.0680 Uiso calc R 1.000
H H13 0.64290 0.26120 0.28930 0.0770 Uiso calc R 1.000
H H14 0.55760 0.43360 0.21500 0.0750 Uiso calc R 1.000
H H15 0.60850 0.44050 0.07480 0.0610 Uiso calc R 1.000
H H18A 0.64540 0.30660 -0.22690 0.0980 Uiso calc R 1.000
H H18B 0.77600 0.22850 -0.19150 0.0980 Uiso calc R 1.000
H H18C 0.77850 0.39000 -0.17100 0.0980 Uiso calc R 1.000
H H4N 0.48020 0.11190 0.52570 0.0600 Uiso calc R 1.000
H H20 0.33480 0.47020 0.37070 0.0620 Uiso calc R 1.000
H H23 0.68700 0.75260 0.56720 0.0710 Uiso calc R 1.000
H H24 0.87060 0.70770 0.66970 0.0750 Uiso calc R 1.000
H H25 0.90530 0.48520 0.69310 0.0730 Uiso calc R 1.000
H H26 0.76060 0.30680 0.61210 0.0680 Uiso calc R 1.000
H H28A 0.37030 0.71110 0.40410 0.1020 Uiso calc R 1.000
H H28B 0.52860 0.74310 0.40630 0.1020 Uiso calc R 1.000
H H28C 0.46460 0.77720 0.49570 0.1020 Uiso calc R 1.000
H H30 0.29560 0.27170 0.26820 0.0730 Uiso calc R 1.000
H H31 0.12250 0.10780 0.20120 0.0840 Uiso calc R 1.000
H H32 0.07490 -0.06290 0.27700 0.0780 Uiso calc R 1.000
H H33 0.19410 -0.06910 0.41740 0.0630 Uiso calc R 1.000
H H36A 0.41260 0.14110 0.71710 0.0980 Uiso calc R 1.000
H H36B 0.52680 0.08330 0.65930 0.0980 Uiso calc R 1.000
H H36C 0.42730 -0.01850 0.68810 0.0980 Uiso calc R 1.000
H H6N 0.97440 0.93430 0.51890 0.0570 Uiso calc R 1.000
H H38 0.83430 0.47900 0.36750 0.0580 Uiso calc R 1.000
H H41 1.18780 0.32400 0.56370 0.0690 Uiso calc R 1.000
H H42 1.36880 0.43880 0.67010 0.0780 Uiso calc R 1.000
H H43 1.39590 0.67370 0.69300 0.0770 Uiso calc R 1.000
H H44 1.25110 0.79790 0.60960 0.0650 Uiso calc R 1.000
H H46A 0.88630 0.25780 0.38680 0.1030 Uiso calc R 1.000
H H46B 0.93660 0.25760 0.48950 0.1030 Uiso calc R 1.000
H H46C 1.04260 0.23170 0.42120 0.1030 Uiso calc R 1.000
H H48 0.78730 0.61610 0.26460 0.0690 Uiso calc R 1.000
H H49 0.61470 0.73650 0.19830 0.0800 Uiso calc R 1.000
H H50 0.56610 0.95420 0.27290 0.0740 Uiso calc R 1.000
H H51 0.68940 1.04830 0.41210 0.0640 Uiso calc R 1.000
H H54A 0.91000 1.14440 0.69750 0.1050 Uiso calc R 1.000
H H54B 1.02400 1.05440 0.65470 0.1050 Uiso calc R 1.000
H H54C 0.92150 0.98920 0.70530 0.1050 Uiso calc R 1.000
H H8N 0.33780 0.44010 -0.03140 0.0560 Uiso calc R 1.000
H H56 0.27320 0.89230 0.12150 0.0590 Uiso calc R 1.000
H H59 0.52900 1.04860 -0.07570 0.0720 Uiso calc R 1.000
H H60 0.65590 0.93980 -0.17910 0.0710 Uiso calc R 1.000
H H61 0.68030 0.70290 -0.20170 0.0730 Uiso calc R 1.000
H H62 0.57400 0.57730 -0.11810 0.0670 Uiso calc R 1.000
H H64A 0.29360 1.11030 0.09000 0.1040 Uiso calc R 1.000
H H64B 0.33430 1.11930 -0.00390 0.1040 Uiso calc R 1.000
H H64C 0.44910 1.14000 0.08250 0.1040 Uiso calc R 1.000
H H66 0.27770 0.75810 0.22310 0.0690 Uiso calc R 1.000
H H67 0.13980 0.63210 0.29020 0.0770 Uiso calc R 1.000
H H68 0.05490 0.41570 0.21510 0.0740 Uiso calc R 1.000
H H69 0.10780 0.32280 0.07580 0.0630 Uiso calc R 1.000
H H72A 0.24060 0.22250 -0.18900 0.1010 Uiso calc R 1.000
H H72B 0.30100 0.37300 -0.17740 0.1010 Uiso calc R 1.000
H H72C 0.14950 0.33340 -0.22890 0.1010 Uiso calc R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C9 . . . 118.3(5) no
C16 N2 C17 . . . 125.6(5) no
C17 N2 H2N . . . 117.00 no
C16 N2 H2N . . . 117.00 no
C19 N3 C27 . . . 118.8(5) no
C34 N4 C35 . . . 125.4(5) no
C34 N4 H4N . . . 117.00 no
C35 N4 H4N . . . 117.00 no
C37 N5 C45 . . . 117.9(5) no
C52 N6 C53 . . . 126.3(5) no
C53 N6 H6N . . . 117.00 no
C52 N6 H6N . . . 117.00 no
C55 N7 C63 . . . 117.2(5) no
C70 N8 C71 . . . 126.7(5) no
C71 N8 H8N . . . 117.00 no
C70 N8 H8N . . . 117.00 no
N1 C1 C2 . . . 121.3(5) no
N1 C1 C11 . . . 119.1(5) no
C2 C1 C11 . . . 119.6(5) no
C1 C2 C3 . . . 121.3(5) no
C4 C3 C10 . . . 121.3(5) no
C2 C3 C4 . . . 117.9(5) no
C2 C3 C10 . . . 120.8(5) no
C3 C4 C9 . . . 118.2(5) no
C5 C4 C9 . . . 118.7(5) no
C3 C4 C5 . . . 123.1(6) no
C4 C5 C6 . . . 119.7(6) no
C5 C6 C7 . . . 119.9(6) no
C6 C7 C8 . . . 121.1(6) no
C7 C8 C9 . . . 120.8(6) no
C4 C9 C8 . . . 119.8(5) no
N1 C9 C8 . . . 117.2(5) no
N1 C9 C4 . . . 123.0(5) no
C1 C11 C12 . . . 119.5(5) no
C1 C11 C16 . . . 123.6(5) no
C12 C11 C16 . . . 116.9(5) no
C11 C12 C13 . . . 122.2(6) no
C12 C13 C14 . . . 119.4(6) no
C13 C14 C15 . . . 120.5(6) no
C14 C15 C16 . . . 120.7(6) no
N2 C16 C15 . . . 120.0(5) no
N2 C16 C11 . . . 119.7(5) no
C11 C16 C15 . . . 120.3(5) no
O1 C17 C18 . . . 120.7(5) no
O1 C17 N2 . . . 122.8(5) no
N2 C17 C18 . . . 116.5(5) no
C3 C2 H2 . . . 119.00 no
C1 C2 H2 . . . 119.00 no
C4 C5 H5 . . . 120.00 no
C6 C5 H5 . . . 120.00 no
C7 C6 H6 . . . 120.00 no
C5 C6 H6 . . . 120.00 no
C6 C7 H7 . . . 119.00 no
C8 C7 H7 . . . 119.00 no
C9 C8 H8 . . . 120.00 no
C7 C8 H8 . . . 120.00 no
C3 C10 H10A . . . 109.00 no
H10B C10 H10C . . . 109.00 no
H10A C10 H10B . . . 110.00 no
C3 C10 H10B . . . 110.00 no
C3 C10 H10C . . . 109.00 no
H10A C10 H10C . . . 109.00 no
C11 C12 H12 . . . 119.00 no
C13 C12 H12 . . . 119.00 no
C14 C13 H13 . . . 120.00 no
C12 C13 H13 . . . 120.00 no
C15 C14 H14 . . . 120.00 no
C13 C14 H14 . . . 120.00 no
C16 C15 H15 . . . 120.00 no
C14 C15 H15 . . . 120.00 no
C17 C18 H18B . . . 110.00 no
C17 C18 H18A . . . 110.00 no
H18A C18 H18B . . . 109.00 no
H18A C18 H18C . . . 109.00 no
C17 C18 H18C . . . 110.00 no
H18B C18 H18C . . . 109.00 no
N3 C19 C20 . . . 122.3(5) no
N3 C19 C29 . . . 119.1(5) no
C20 C19 C29 . . . 118.5(5) no
C19 C20 C21 . . . 120.7(5) no
C20 C21 C22 . . . 117.5(5) no
C20 C21 C28 . . . 121.4(6) no
C22 C21 C28 . . . 121.2(5) no
C21 C22 C23 . . . 123.0(6) no
C21 C22 C27 . . . 118.4(5) no
C23 C22 C27 . . . 118.5(5) no
C22 C23 C24 . . . 120.0(6) no
C23 C24 C25 . . . 120.3(6) no
C24 C25 C26 . . . 120.9(6) no
C25 C26 C27 . . . 120.0(6) no
N3 C27 C22 . . . 122.4(5) no
N3 C27 C26 . . . 117.4(5) no
C22 C27 C26 . . . 120.2(5) no
C30 C29 C34 . . . 117.5(6) no
C19 C29 C34 . . . 122.4(5) no
C19 C29 C30 . . . 120.0(6) no
C29 C30 C31 . . . 122.6(6) no
C30 C31 C32 . . . 118.4(7) no
C31 C32 C33 . . . 121.6(6) no
C32 C33 C34 . . . 119.6(6) no
N4 C34 C29 . . . 120.8(5) no
N4 C34 C33 . . . 119.0(5) no
C29 C34 C33 . . . 120.2(5) no
N4 C35 C36 . . . 114.6(5) no
O2 C35 N4 . . . 122.7(6) no
O2 C35 C36 . . . 122.7(6) no
C21 C20 H20 . . . 120.00 no
C19 C20 H20 . . . 120.00 no
C22 C23 H23 . . . 120.00 no
C24 C23 H23 . . . 120.00 no
C25 C24 H24 . . . 120.00 no
C23 C24 H24 . . . 120.00 no
C26 C25 H25 . . . 120.00 no
C24 C25 H25 . . . 120.00 no
C25 C26 H26 . . . 120.00 no
C27 C26 H26 . . . 120.00 no
H28A C28 H28C . . . 109.00 no
C21 C28 H28A . . . 109.00 no
H28A C28 H28B . . . 109.00 no
C21 C28 H28B . . . 109.00 no
H28B C28 H28C . . . 109.00 no
C21 C28 H28C . . . 110.00 no
C29 C30 H30 . . . 119.00 no
C31 C30 H30 . . . 119.00 no
C32 C31 H31 . . . 121.00 no
C30 C31 H31 . . . 121.00 no
C33 C32 H32 . . . 119.00 no
C31 C32 H32 . . . 119.00 no
C32 C33 H33 . . . 120.00 no
C34 C33 H33 . . . 120.00 no
H36B C36 H36C . . . 110.00 no
C35 C36 H36B . . . 109.00 no
C35 C36 H36A . . . 109.00 no
H36A C36 H36C . . . 109.00 no
C35 C36 H36C . . . 109.00 no
H36A C36 H36B . . . 109.00 no
N5 C37 C38 . . . 121.5(5) no
N5 C37 C47 . . . 118.3(5) no
C38 C37 C47 . . . 120.1(5) no
C37 C38 C39 . . . 121.6(5) no
C38 C39 C46 . . . 120.7(6) no
C40 C39 C46 . . . 121.2(5) no
C38 C39 C40 . . . 118.0(6) no
C39 C40 C41 . . . 123.3(6) no
C41 C40 C45 . . . 119.2(5) no
C39 C40 C45 . . . 117.5(5) no
C40 C41 C42 . . . 119.4(6) no
C41 C42 C43 . . . 120.2(7) no
C42 C43 C44 . . . 121.1(6) no
C43 C44 C45 . . . 120.9(6) no
N5 C45 C40 . . . 123.4(5) no
N5 C45 C44 . . . 117.3(5) no
C40 C45 C44 . . . 119.2(6) no
C48 C47 C52 . . . 116.7(6) no
C37 C47 C48 . . . 120.4(5) no
C37 C47 C52 . . . 122.8(5) no
C47 C48 C49 . . . 123.0(6) no
C48 C49 C50 . . . 118.9(6) no
C49 C50 C51 . . . 120.6(6) no
C50 C51 C52 . . . 120.4(6) no
N6 C52 C47 . . . 119.5(5) no
N6 C52 C51 . . . 120.2(5) no
C47 C52 C51 . . . 120.3(5) no
N6 C53 C54 . . . 116.1(5) no
O3 C53 C54 . . . 120.3(6) no
O3 C53 N6 . . . 123.6(5) no
C37 C38 H38 . . . 119.00 no
C39 C38 H38 . . . 119.00 no
C40 C41 H41 . . . 120.00 no
C42 C41 H41 . . . 120.00 no
C43 C42 H42 . . . 120.00 no
C41 C42 H42 . . . 120.00 no
C42 C43 H43 . . . 119.00 no
C44 C43 H43 . . . 119.00 no
C43 C44 H44 . . . 120.00 no
C45 C44 H44 . . . 120.00 no
H46A C46 H46C . . . 109.00 no
C39 C46 H46C . . . 109.00 no
H46A C46 H46B . . . 109.00 no
C39 C46 H46A . . . 109.00 no
C39 C46 H46B . . . 109.00 no
H46B C46 H46C . . . 110.00 no
C49 C48 H48 . . . 119.00 no
C47 C48 H48 . . . 119.00 no
C48 C49 H49 . . . 121.00 no
C50 C49 H49 . . . 120.00 no
C51 C50 H50 . . . 120.00 no
C49 C50 H50 . . . 120.00 no
C50 C51 H51 . . . 120.00 no
C52 C51 H51 . . . 120.00 no
H54A C54 H54C . . . 110.00 no
H54B C54 H54C . . . 109.00 no
H54A C54 H54B . . . 109.00 no
C53 C54 H54A . . . 109.00 no
C53 C54 H54B . . . 109.00 no
C53 C54 H54C . . . 110.00 no
C56 C55 C65 . . . 119.8(5) no
N7 C55 C56 . . . 122.2(5) no
N7 C55 C65 . . . 117.9(5) no
C55 C56 C57 . . . 121.4(5) no
C56 C57 C58 . . . 118.1(6) no
C56 C57 C64 . . . 120.9(6) no
C58 C57 C64 . . . 121.0(6) no
C57 C58 C59 . . . 124.9(6) no
C59 C58 C63 . . . 117.4(5) no
C57 C58 C63 . . . 117.7(5) no
C58 C59 C60 . . . 121.4(6) no
C59 C60 C61 . . . 120.9(6) no
C60 C61 C62 . . . 119.1(6) no
C61 C62 C63 . . . 121.2(6) no
N7 C63 C58 . . . 123.4(5) no
C58 C63 C62 . . . 119.9(5) no
N7 C63 C62 . . . 116.7(6) no
C55 C65 C70 . . . 122.9(4) no
C66 C65 C70 . . . 117.8(5) no
C55 C65 C66 . . . 119.3(5) no
C65 C66 C67 . . . 121.3(6) no
C66 C67 C68 . . . 119.5(6) no
C67 C68 C69 . . . 120.9(6) no
C68 C69 C70 . . . 120.6(6) no
N8 C70 C69 . . . 120.3(5) no
C65 C70 C69 . . . 119.9(5) no
N8 C70 C65 . . . 119.7(5) no
N8 C71 C72 . . . 116.4(5) no
O4 C71 N8 . . . 122.1(5) no
O4 C71 C72 . . . 121.5(6) no
C55 C56 H56 . . . 119.00 no
C57 C56 H56 . . . 119.00 no
C58 C59 H59 . . . 119.00 no
C60 C59 H59 . . . 119.00 no
C59 C60 H60 . . . 120.00 no
C61 C60 H60 . . . 119.00 no
C60 C61 H61 . . . 120.00 no
C62 C61 H61 . . . 120.00 no
C61 C62 H62 . . . 119.00 no
C63 C62 H62 . . . 119.00 no
C57 C64 H64A . . . 109.00 no
C57 C64 H64B . . . 109.00 no
C57 C64 H64C . . . 109.00 no
H64A C64 H64B . . . 109.00 no
H64A C64 H64C . . . 110.00 no
H64B C64 H64C . . . 109.00 no
C65 C66 H66 . . . 119.00 no
C67 C66 H66 . . . 119.00 no
C66 C67 H67 . . . 120.00 no
C68 C67 H67 . . . 120.00 no
C67 C68 H68 . . . 120.00 no
C69 C68 H68 . . . 120.00 no
C68 C69 H69 . . . 120.00 no
C70 C69 H69 . . . 120.00 no
C71 C72 H72A . . . 109.00 no
C71 C72 H72B . . . 109.00 no
C71 C72 H72C . . . 109.00 no
H72A C72 H72B . . . 110.00 no
H72A C72 H72C . . . 110.00 no
H72B C72 H72C . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C17 . . 1.220(7) no
O2 C35 . . 1.207(7) no
O3 C53 . . 1.231(7) no
O4 C71 . . 1.233(7) no
N1 C9 . . 1.388(8) no
N1 C1 . . 1.325(7) no
N2 C17 . . 1.353(8) no
N2 C16 . . 1.402(7) no
N2 H2N . . 0.8600 no
N3 C19 . . 1.306(8) no
N3 C27 . . 1.387(7) no
N4 C35 . . 1.356(8) no
N4 C34 . . 1.413(7) no
N4 H4N . . 0.8600 no
N5 C45 . . 1.383(7) no
N5 C37 . . 1.327(6) no
N6 C53 . . 1.341(8) no
N6 C52 . . 1.407(7) no
N6 H6N . . 0.8600 no
N7 C63 . . 1.384(8) no
N7 C55 . . 1.331(7) no
N8 C71 . . 1.349(8) no
N8 C70 . . 1.398(7) no
N8 H8N . . 0.8600 no
C1 C11 . . 1.472(8) no
C1 C2 . . 1.429(9) no
C2 C3 . . 1.365(8) no
C3 C10 . . 1.499(9) no
C3 C4 . . 1.428(8) no
C4 C5 . . 1.431(9) no
C4 C9 . . 1.394(9) no
C5 C6 . . 1.366(9) no
C6 C7 . . 1.405(10) no
C7 C8 . . 1.339(9) no
C8 C9 . . 1.396(8) no
C11 C12 . . 1.403(8) no
C11 C16 . . 1.419(8) no
C12 C13 . . 1.373(10) no
C13 C14 . . 1.385(10) no
C14 C15 . . 1.369(9) no
C15 C16 . . 1.385(8) no
C17 C18 . . 1.482(8) no
C2 H2 . . 0.9300 no
C5 H5 . . 0.9300 no
C6 H6 . . 0.9300 no
C7 H7 . . 0.9300 no
C8 H8 . . 0.9300 no
C10 H10A . . 0.9600 no
C10 H10C . . 0.9600 no
C10 H10B . . 0.9600 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9300 no
C14 H14 . . 0.9300 no
C15 H15 . . 0.9300 no
C18 H18A . . 0.9600 no
C18 H18B . . 0.9600 no
C18 H18C . . 0.9600 no
C19 C20 . . 1.430(9) no
C19 C29 . . 1.491(8) no
C20 C21 . . 1.373(8) no
C21 C22 . . 1.438(8) no
C21 C28 . . 1.490(9) no
C22 C23 . . 1.422(9) no
C22 C27 . . 1.400(8) no
C23 C24 . . 1.360(9) no
C24 C25 . . 1.396(10) no
C25 C26 . . 1.358(9) no
C26 C27 . . 1.394(8) no
C29 C34 . . 1.407(8) no
C29 C30 . . 1.386(8) no
C30 C31 . . 1.380(10) no
C31 C32 . . 1.386(11) no
C32 C33 . . 1.362(9) no
C33 C34 . . 1.409(8) no
C35 C36 . . 1.481(8) no
C20 H20 . . 0.9300 no
C23 H23 . . 0.9300 no
C24 H24 . . 0.9300 no
C25 H25 . . 0.9300 no
C26 H26 . . 0.9300 no
C28 H28A . . 0.9600 no
C28 H28B . . 0.9600 no
C28 H28C . . 0.9600 no
C30 H30 . . 0.9300 no
C31 H31 . . 0.9300 no
C32 H32 . . 0.9300 no
C33 H33 . . 0.9300 no
C36 H36B . . 0.9600 no
C36 H36A . . 0.9600 no
C36 H36C . . 0.9600 no
C37 C47 . . 1.482(8) no
C37 C38 . . 1.419(8) no
C38 C39 . . 1.363(8) no
C39 C46 . . 1.497(9) no
C39 C40 . . 1.425(8) no
C40 C45 . . 1.404(9) no
C40 C41 . . 1.413(9) no
C41 C42 . . 1.390(10) no
C42 C43 . . 1.371(11) no
C43 C44 . . 1.359(9) no
C44 C45 . . 1.391(8) no
C47 C48 . . 1.387(8) no
C47 C52 . . 1.421(8) no
C48 C49 . . 1.366(10) no
C49 C50 . . 1.387(10) no
C50 C51 . . 1.365(9) no
C51 C52 . . 1.384(8) no
C53 C54 . . 1.478(9) no
C38 H38 . . 0.9300 no
C41 H41 . . 0.9300 no
C42 H42 . . 0.9300 no
C43 H43 . . 0.9300 no
C44 H44 . . 0.9300 no
C46 H46B . . 0.9600 no
C46 H46A . . 0.9600 no
C46 H46C . . 0.9600 no
C48 H48 . . 0.9300 no
C49 H49 . . 0.9300 no
C50 H50 . . 0.9300 no
C51 H51 . . 0.9300 no
C54 H54B . . 0.9600 no
C54 H54A . . 0.9600 no
C54 H54C . . 0.9600 no
C55 C65 . . 1.486(8) no
C55 C56 . . 1.419(8) no
C56 C57 . . 1.360(8) no
C57 C64 . . 1.491(9) no
C57 C58 . . 1.424(8) no
C58 C63 . . 1.411(9) no
C58 C59 . . 1.416(9) no
C59 C60 . . 1.352(9) no
C60 C61 . . 1.391(11) no
C61 C62 . . 1.375(9) no
C62 C63 . . 1.388(8) no
C65 C70 . . 1.413(8) no
C65 C66 . . 1.397(7) no
C66 C67 . . 1.388(10) no
C67 C68 . . 1.377(10) no
C68 C69 . . 1.365(9) no
C69 C70 . . 1.393(8) no
C71 C72 . . 1.472(9) no
C56 H56 . . 0.9300 no
C59 H59 . . 0.9300 no
C60 H60 . . 0.9300 no
C61 H61 . . 0.9300 no
C62 H62 . . 0.9300 no
C64 H64A . . 0.9600 no
C64 H64B . . 0.9600 no
C64 H64C . . 0.9600 no
C66 H66 . . 0.9300 no
C67 H67 . . 0.9300 no
C68 H68 . . 0.9300 no
C69 H69 . . 0.9300 no
C72 H72A . . 0.9600 no
C72 H72B . . 0.9600 no
C72 H72C . . 0.9600 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 N8 3.239(6) . . no
O1 C15 2.905(7) . . no
O1 C72 3.236(8) . . no
O2 N6 3.262(6) . 1_445 no
O2 C33 2.894(7) . . no
O2 C54 3.213(8) . 1_445 no
O3 C51 2.927(7) . . no
O3 C36 3.201(7) . 1_565 no
O3 N4 3.160(6) . 1_565 no
O4 C18 3.193(7) . 1_455 no
O4 N2 3.181(6) . 1_455 no
O4 C69 2.911(7) . . no
O1 H8N 2.4900 . . no
O1 H15 2.5100 . . no
O1 H72B 2.6100 . . no
O1 H62 2.6100 . . no
O1 H59 2.8200 . 1_545 no
O2 H54B 2.2800 . 1_445 no
O2 H33 2.5100 . . no
O2 H44 2.6000 . 1_445 no
O2 H6N 2.5100 . 1_445 no
O2 H41 2.8300 . 1_455 no
O3 H51 2.5300 . . no
O3 H26 2.6100 . 1_565 no
O3 H4N 2.3900 . 1_565 no
O3 H36B 2.3100 . 1_565 no
O3 H23 2.8400 . . no
O4 H8 2.6200 . 1_455 no
O4 H5 2.8200 . 1_465 no
O4 H69 2.5200 . . no
O4 H2N 2.4200 . 1_455 no
O4 H18C 2.7800 . 1_455 no
O4 H18B 2.8800 . 1_455 no
N1 N2 2.741(7) . . no
N2 O4 3.181(6) . 1_655 no
N2 N1 2.741(7) . . no
N3 N4 2.735(7) . . no
N4 O3 3.160(6) . 1_545 no
N4 N3 2.735(7) . . no
N5 N6 2.703(7) . . no
N6 O2 3.262(6) . 1_665 no
N6 N5 2.703(7) . . no
N7 N8 2.705(7) . . no
N8 O1 3.239(6) . . no
N8 N7 2.705(7) . . no
N1 H2N 2.2500 . . no
N3 H4N 2.2500 . . no
N5 H6N 2.2100 . . no
N7 H8N 2.2000 . . no
C1 C59 3.474(8) . 1_545 no
C2 C59 3.548(9) . 1_545 no
C3 C61 3.524(8) . 1_545 no
C4 C61 3.590(8) . 1_545 no
C4 C56 3.592(8) . 1_645 no
C5 C56 3.586(8) . 1_645 no
C5 C55 3.486(8) . 1_645 no
C7 C57 3.550(9) . 1_645 no
C8 C64 3.525(9) . 1_645 no
C8 C57 3.599(8) . 1_645 no
C10 C62 3.525(9) . 1_545 no
C12 C50 3.575(9) . 1_545 no
C15 O1 2.905(7) . . no
C18 O4 3.193(7) . 1_655 no
C19 C41 3.480(9) . 1_455 no
C20 C40 3.597(8) . 1_455 no
C20 C41 3.525(9) . 1_455 no
C21 C43 3.563(8) . 1_455 no
C22 C38 3.594(8) . . no
C23 C38 3.578(9) . . no
C23 C37 3.470(8) . . no
C25 C40 3.589(8) . . no
C25 C39 3.572(8) . . no
C26 C46 3.559(9) . . no
C28 C44 3.550(9) . 1_455 no
C33 O2 2.894(7) . . no
C36 O3 3.201(7) . 1_545 no
C37 C23 3.470(8) . . no
C38 C23 3.578(9) . . no
C38 C22 3.594(8) . . no
C39 C25 3.572(8) . . no
C40 C20 3.597(8) . 1_655 no
C40 C25 3.589(8) . . no
C41 C20 3.525(9) . 1_655 no
C41 C19 3.480(9) . 1_655 no
C43 C21 3.563(8) . 1_655 no
C44 C28 3.550(9) . 1_655 no
C46 C26 3.559(9) . . no
C50 C12 3.575(9) . 1_565 no
C51 O3 2.927(7) . . no
C54 O2 3.213(8) . 1_665 no
C55 C5 3.486(8) . 1_465 no
C56 C5 3.586(8) . 1_465 no
C56 C4 3.592(8) . 1_465 no
C57 C7 3.550(9) . 1_465 no
C57 C8 3.599(8) . 1_465 no
C59 C2 3.548(9) . 1_565 no
C59 C1 3.474(8) . 1_565 no
C61 C4 3.590(8) . 1_565 no
C61 C3 3.524(8) . 1_565 no
C62 C10 3.525(9) . 1_565 no
C64 C8 3.525(9) . 1_465 no
C69 O4 2.911(7) . . no
C72 O1 3.236(8) . . no
C1 H2N 2.7900 . . no
C2 H12 2.6700 . . no
C5 H10B 2.6100 . . no
C7 H54C 3.0300 . 1_544 no
C8 H64B 3.0200 . 1_645 no
C8 H54C 2.9600 . 1_544 no
C10 H5 2.6700 . . no
C12 H46A 3.0400 . . no
C12 H64C 3.0700 . 1_545 no
C12 H2 2.6500 . . no
C13 H38 2.9600 . . no
C13 H46A 2.9500 . . no
C13 H64C 2.9100 . 1_545 no
C14 H48 2.9300 . . no
C14 H64C 2.8100 . 1_545 no
C15 H64C 2.9000 . 1_545 no
C16 H64C 3.0800 . 1_545 no
C17 H62 2.8900 . . no
C17 H15 2.7900 . . no
C17 H59 2.9700 . 1_545 no
C18 H62 3.0800 . . no
C18 H54A 3.0900 . 1_544 no
C19 H13 3.0900 . . no
C19 H4N 2.7900 . . no
C20 H30 2.6800 . . no
C23 H28C 2.7800 . . no
C23 H28B 3.0900 . . no
C24 H61 2.9200 . 1_556 no
C26 H46B 2.8900 . . no
C28 H23 2.6700 . . no
C30 H20 2.6600 . . no
C31 H64A 3.0100 . 1_545 no
C31 H46C 3.0200 . 1_455 no
C31 H56 2.9600 . 1_545 no
C32 H66 2.9200 . 1_545 no
C32 H46C 2.8700 . 1_455 no
C33 H46C 2.8500 . 1_455 no
C34 H46C 2.9800 . 1_455 no
C35 H33 2.8000 . . no
C35 H41 2.9700 . 1_455 no
C35 H44 2.8900 . 1_445 no
C37 H6N 2.7800 . . no
C37 H67 3.0600 . 1_655 no
C38 H48 2.7100 . . no
C41 H46B 2.9800 . . no
C41 H46C 2.8800 . . no
C44 H28C 3.0900 . 1_655 no
C46 H41 2.6700 . . no
C48 H28B 3.0600 . . no
C48 H38 2.6900 . . no
C49 H2 2.9400 . 1_565 no
C49 H28B 2.9000 . . no
C50 H12 2.9100 . 1_565 no
C50 H28B 2.8000 . . no
C51 H28B 2.8800 . . no
C52 H28B 3.0400 . . no
C53 H26 2.9500 . 1_565 no
C53 H23 2.9000 . . no
C53 H51 2.8200 . . no
C54 H18B 3.0800 . 1_566 no
C55 H49 3.0500 . . no
C55 H8N 2.7700 . . no
C56 H66 2.6800 . . no
C59 H64B 2.8400 . . no
C59 H64C 3.0700 . . no
C61 H43 2.9100 . 1_454 no
C64 H59 2.7000 . . no
C66 H56 2.6600 . . no
C66 H10A 3.1000 . 1_465 no
C67 H20 2.9600 . . no
C67 H28A 3.0700 . . no
C67 H10A 2.8500 . 1_465 no
C68 H30 2.9500 . . no
C68 H10A 2.8400 . 1_465 no
C69 H10A 3.0800 . 1_465 no
C71 H69 2.8200 . . no
C71 H8 2.9400 . 1_455 no
C71 H5 2.9200 . 1_465 no
C72 H36A 3.0000 . 1_554 no
H2 C12 2.6500 . . no
H2 H12 2.2100 . . no
H2 C49 2.9400 . 1_545 no
H2 H10C 2.4400 . . no
H2N O4 2.4200 . 1_655 no
H2N C1 2.7900 . . no
H2N N1 2.2500 . . no
H2N H18B 2.3700 . . no
H4N H36B 2.0900 . . no
H4N C19 2.7900 . . no
H4N O3 2.3900 . 1_545 no
H4N N3 2.2500 . . no
H5 C71 2.9200 . 1_645 no
H5 H10B 2.0800 . . no
H5 C10 2.6700 . . no
H5 O4 2.8200 . 1_645 no
H6N C37 2.7800 . . no
H6N O2 2.5100 . 1_665 no
H6N N5 2.2100 . . no
H6N H54B 2.1600 . . no
H8 O4 2.6200 . 1_655 no
H8 C71 2.9400 . 1_655 no
H8N O1 2.4900 . . no
H8N N7 2.2000 . . no
H8N H72B 2.1700 . . no
H8N C55 2.7700 . . no
H10A C69 3.0800 . 1_645 no
H10A C66 3.1000 . 1_645 no
H10A C67 2.8500 . 1_645 no
H10A C68 2.8400 . 1_645 no
H10B C5 2.6100 . . no
H10B H5 2.0800 . . no
H10C H2 2.4400 . . no
H12 C50 2.9100 . 1_545 no
H12 H2 2.2100 . . no
H12 C2 2.6700 . . no
H13 C19 3.0900 . . no
H13 H46A 2.5900 . . no
H15 C17 2.7900 . . no
H15 O1 2.5100 . . no
H18B C54 3.0800 . 1_544 no
H18B H2N 2.3700 . . no
H18B H54A 2.3300 . 1_544 no
H18B O4 2.8800 . 1_655 no
H18C O4 2.7800 . 1_655 no
H20 H30 2.2500 . . no
H20 C30 2.6600 . . no
H20 H28A 2.3500 . . no
H20 C67 2.9600 . . no
H23 O3 2.8400 . . no
H23 H28C 2.3000 . . no
H23 C28 2.6700 . . no
H23 C53 2.9000 . . no
H26 H54A 2.5800 . 1_545 no
H26 O3 2.6100 . 1_545 no
H26 C53 2.9500 . 1_545 no
H28A C67 3.0700 . . no
H28A H20 2.3500 . . no
H28B C52 3.0400 . . no
H28B C23 3.0900 . . no
H28B C48 3.0600 . . no
H28B C49 2.9000 . . no
H28B C50 2.8000 . . no
H28B C51 2.8800 . . no
H28C H23 2.3000 . . no
H28C C44 3.0900 . 1_455 no
H28C C23 2.7800 . . no
H30 C68 2.9500 . . no
H30 H20 2.2500 . . no
H30 C20 2.6800 . . no
H31 H64A 2.5700 . 1_545 no
H33 C35 2.8000 . . no
H33 O2 2.5100 . . no
H36A H72A 2.4100 . 1_556 no
H36A C72 3.0000 . 1_556 no
H36B O3 2.3100 . 1_545 no
H36B H4N 2.0900 . . no
H36C H44 2.4800 . 1_445 no
H38 H46A 2.3100 . . no
H38 H48 2.2700 . . no
H38 C13 2.9600 . . no
H38 C48 2.6900 . . no
H41 C46 2.6700 . . no
H41 O2 2.8300 . 1_655 no
H41 C35 2.9700 . 1_655 no
H41 H46C 2.4100 . . no
H41 H46B 2.5500 . . no
H43 C61 2.9100 . 1_656 no
H44 O2 2.6000 . 1_665 no
H44 C35 2.8900 . 1_665 no
H44 H36C 2.4800 . 1_665 no
H46A C12 3.0400 . . no
H46A C13 2.9500 . . no
H46A H38 2.3100 . . no
H46A H13 2.5900 . . no
H46B C26 2.8900 . . no
H46B C41 2.9800 . . no
H46B H41 2.5500 . . no
H46C C31 3.0200 . 1_655 no
H46C C32 2.8700 . 1_655 no
H46C H41 2.4100 . . no
H46C C41 2.8800 . . no
H46C C34 2.9800 . 1_655 no
H46C C33 2.8500 . 1_655 no
H48 H38 2.2700 . . no
H48 C38 2.7100 . . no
H48 C14 2.9300 . . no
H49 C55 3.0500 . . no
H51 O3 2.5300 . . no
H51 C53 2.8200 . . no
H54A H26 2.5800 . 1_565 no
H54A C18 3.0900 . 1_566 no
H54A H18B 2.3300 . 1_566 no
H54B O2 2.2800 . 1_665 no
H54B H6N 2.1600 . . no
H54C C7 3.0300 . 1_566 no
H54C C8 2.9600 . 1_566 no
H56 C31 2.9600 . 1_565 no
H56 C66 2.6600 . . no
H56 H64A 2.3200 . . no
H56 H66 2.2300 . . no
H59 O1 2.8200 . 1_565 no
H59 C17 2.9700 . 1_565 no
H59 C64 2.7000 . . no
H59 H64B 2.3800 . . no
H61 C24 2.9200 . 1_554 no
H62 O1 2.6100 . . no
H62 C17 2.8900 . . no
H62 C18 3.0800 . . no
H64A C31 3.0100 . 1_565 no
H64A H31 2.5700 . 1_565 no
H64A H56 2.3200 . . no
H64B C8 3.0200 . 1_465 no
H64B C59 2.8400 . . no
H64B H59 2.3800 . . no
H64C C12 3.0700 . 1_565 no
H64C C13 2.9100 . 1_565 no
H64C C14 2.8100 . 1_565 no
H64C C15 2.9000 . 1_565 no
H64C C16 3.0800 . 1_565 no
H64C C59 3.0700 . . no
H66 C32 2.9200 . 1_565 no
H66 C56 2.6800 . . no
H66 H56 2.2300 . . no
H67 C37 3.0600 . 1_455 no
H69 O4 2.5200 . . no
H69 C71 2.8200 . . no
H72A H36A 2.4100 . 1_554 no
H72B O1 2.6100 . . no
H72B H8N 2.1700 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2N O4 1_655 0.86 2.42 3.181(6) 148 yes
N2 H2N N1 . 0.86 2.25 2.741(7) 117 yes
N4 H4N O3 1_545 0.86 2.39 3.160(6) 149 yes
N4 H4N N3 . 0.86 2.25 2.735(7) 116 yes
N6 H6N O2 1_665 0.86 2.51 3.262(6) 147 yes
N6 H6N N5 . 0.86 2.21 2.703(7) 116 yes
N8 H8N O1 . 0.86 2.49 3.239(6) 146 yes
N8 H8N N7 . 0.86 2.20 2.705(7) 118 yes
C15 H15 O1 . 0.93 2.51 2.905(7) 106 ?
C33 H33 O2 . 0.93 2.51 2.894(7) 105 ?
C36 H36B O3 1_545 0.96 2.31 3.201(7) 154 y
C44 H44 O2 1_665 0.93 2.60 3.472(9) 157 y
C51 H51 O3 . 0.93 2.53 2.927(7) 106 ?
C54 H54B O2 1_665 0.96 2.28 3.213(8) 162 y
C69 H69 O4 . 0.93 2.52 2.911(7) 106 ?
C10 H10A Cg15 1_645 0.96 2.76 3.586(7) 145 yes
C28 H28B Cg11 1_555 0.96 2.63 3.579(7) 171 yes
C46 H46C Cg7 1_655 0.96 2.65 3.594(7) 168 yes
C64 H64C Cg3 1_565 0.96 2.65 3.604(7) 173 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 N1 C1 C2 . . . . 2.3(8) no
C9 N1 C1 C11 . . . . -173.9(5) no
C1 N1 C9 C4 . . . . -2.0(8) no
C1 N1 C9 C8 . . . . 177.4(5) no
C17 N2 C16 C11 . . . . 136.2(6) no
C17 N2 C16 C15 . . . . -42.2(8) no
C16 N2 C17 O1 . . . . -2.1(10) no
C16 N2 C17 C18 . . . . -179.7(6) no
C27 N3 C19 C20 . . . . -0.4(8) no
C27 N3 C19 C29 . . . . -175.4(5) no
C19 N3 C27 C22 . . . . 0.2(8) no
C19 N3 C27 C26 . . . . 177.4(5) no
C35 N4 C34 C33 . . . . -42.6(8) no
C34 N4 C35 O2 . . . . -1.0(10) no
C35 N4 C34 C29 . . . . 136.7(6) no
C34 N4 C35 C36 . . . . -179.7(6) no
C37 N5 C45 C44 . . . . -176.9(5) no
C37 N5 C45 C40 . . . . 1.9(8) no
C45 N5 C37 C47 . . . . 174.4(5) no
C45 N5 C37 C38 . . . . -1.9(7) no
C53 N6 C52 C47 . . . . -135.1(6) no
C52 N6 C53 O3 . . . . -3.6(10) no
C53 N6 C52 C51 . . . . 43.5(9) no
C52 N6 C53 C54 . . . . 174.8(6) no
C55 N7 C63 C58 . . . . 1.6(8) no
C55 N7 C63 C62 . . . . -177.6(5) no
C63 N7 C55 C65 . . . . 174.9(5) no
C63 N7 C55 C56 . . . . -1.9(8) no
C70 N8 C71 C72 . . . . 175.2(6) no
C71 N8 C70 C65 . . . . -135.5(6) no
C70 N8 C71 O4 . . . . -1.8(10) no
C71 N8 C70 C69 . . . . 42.6(9) no
C11 C1 C2 C3 . . . . 174.8(5) no
N1 C1 C11 C12 . . . . -152.0(6) no
C2 C1 C11 C12 . . . . 31.8(8) no
N1 C1 C11 C16 . . . . 31.9(8) no
C2 C1 C11 C16 . . . . -144.3(6) no
N1 C1 C2 C3 . . . . -1.4(9) no
C1 C2 C3 C4 . . . . 0.0(8) no
C1 C2 C3 C10 . . . . -178.9(6) no
C10 C3 C4 C9 . . . . 179.2(5) no
C2 C3 C4 C9 . . . . 0.3(8) no
C10 C3 C4 C5 . . . . 1.6(9) no
C2 C3 C4 C5 . . . . -177.3(5) no
C3 C4 C9 C8 . . . . -178.7(5) no
C5 C4 C9 N1 . . . . 178.4(5) no
C9 C4 C5 C6 . . . . 0.7(8) no
C5 C4 C9 C8 . . . . -1.0(8) no
C3 C4 C9 N1 . . . . 0.7(8) no
C3 C4 C5 C6 . . . . 178.3(6) no
C4 C5 C6 C7 . . . . 0.4(9) no
C5 C6 C7 C8 . . . . -1.1(10) no
C6 C7 C8 C9 . . . . 0.8(10) no
C7 C8 C9 C4 . . . . 0.2(9) no
C7 C8 C9 N1 . . . . -179.2(6) no
C12 C11 C16 N2 . . . . 178.4(5) no
C16 C11 C12 C13 . . . . 2.9(9) no
C1 C11 C16 C15 . . . . 173.0(5) no
C1 C11 C16 N2 . . . . -5.4(8) no
C12 C11 C16 C15 . . . . -3.3(8) no
C1 C11 C12 C13 . . . . -173.5(6) no
C11 C12 C13 C14 . . . . -1.2(10) no
C12 C13 C14 C15 . . . . -0.2(10) no
C13 C14 C15 C16 . . . . -0.2(10) no
C14 C15 C16 C11 . . . . 2.0(9) no
C14 C15 C16 N2 . . . . -179.6(6) no
N3 C19 C20 C21 . . . . 1.2(9) no
C29 C19 C20 C21 . . . . 176.2(5) no
C20 C19 C29 C34 . . . . -142.6(6) no
C20 C19 C29 C30 . . . . 33.1(8) no
N3 C19 C29 C30 . . . . -151.7(6) no
N3 C19 C29 C34 . . . . 32.5(8) no
C19 C20 C21 C22 . . . . -1.7(9) no
C19 C20 C21 C28 . . . . -179.2(6) no
C28 C21 C22 C27 . . . . 179.0(6) no
C28 C21 C22 C23 . . . . 0.2(9) no
C20 C21 C22 C23 . . . . -177.3(6) no
C20 C21 C22 C27 . . . . 1.5(8) no
C21 C22 C23 C24 . . . . 179.6(6) no
C21 C22 C27 C26 . . . . -177.8(5) no
C27 C22 C23 C24 . . . . 0.9(9) no
C21 C22 C27 N3 . . . . -0.7(8) no
C23 C22 C27 C26 . . . . 1.0(9) no
C23 C22 C27 N3 . . . . 178.1(5) no
C22 C23 C24 C25 . . . . -1.8(9) no
C23 C24 C25 C26 . . . . 0.9(10) no
C24 C25 C26 C27 . . . . 0.9(9) no
C25 C26 C27 N3 . . . . -179.1(5) no
C25 C26 C27 C22 . . . . -1.9(9) no
C30 C29 C34 N4 . . . . 178.0(5) no
C34 C29 C30 C31 . . . . 3.1(10) no
C19 C29 C34 N4 . . . . -6.1(9) no
C30 C29 C34 C33 . . . . -2.7(8) no
C19 C29 C34 C33 . . . . 173.2(5) no
C19 C29 C30 C31 . . . . -172.9(6) no
C29 C30 C31 C32 . . . . -1.9(11) no
C30 C31 C32 C33 . . . . 0.2(11) no
C31 C32 C33 C34 . . . . 0.2(10) no
C32 C33 C34 N4 . . . . -179.6(6) no
C32 C33 C34 C29 . . . . 1.1(9) no
C47 C37 C38 C39 . . . . -176.5(5) no
N5 C37 C47 C48 . . . . 151.7(6) no
N5 C37 C38 C39 . . . . -0.3(8) no
C38 C37 C47 C52 . . . . 145.0(6) no
N5 C37 C47 C52 . . . . -31.3(8) no
C38 C37 C47 C48 . . . . -32.0(8) no
C37 C38 C39 C40 . . . . 2.4(9) no
C37 C38 C39 C46 . . . . 178.2(5) no
C46 C39 C40 C45 . . . . -178.1(6) no
C38 C39 C40 C41 . . . . 177.8(6) no
C38 C39 C40 C45 . . . . -2.3(8) no
C46 C39 C40 C41 . . . . 2.1(9) no
C45 C40 C41 C42 . . . . 0.4(9) no
C39 C40 C45 N5 . . . . 0.2(8) no
C39 C40 C45 C44 . . . . 179.0(5) no
C41 C40 C45 N5 . . . . -179.9(5) no
C41 C40 C45 C44 . . . . -1.1(8) no
C39 C40 C41 C42 . . . . -179.8(6) no
C40 C41 C42 C43 . . . . 0.7(10) no
C41 C42 C43 C44 . . . . -0.9(10) no
C42 C43 C44 C45 . . . . 0.1(9) no
C43 C44 C45 N5 . . . . 179.8(5) no
C43 C44 C45 C40 . . . . 0.9(9) no
C37 C47 C48 C49 . . . . 172.9(6) no
C52 C47 C48 C49 . . . . -4.2(10) no
C37 C47 C52 N6 . . . . 5.1(8) no
C48 C47 C52 N6 . . . . -177.8(5) no
C48 C47 C52 C51 . . . . 3.6(8) no
C37 C47 C52 C51 . . . . -173.5(5) no
C47 C48 C49 C50 . . . . 2.3(11) no
C48 C49 C50 C51 . . . . 0.4(10) no
C49 C50 C51 C52 . . . . -0.9(10) no
C50 C51 C52 N6 . . . . -179.8(6) no
C50 C51 C52 C47 . . . . -1.2(9) no
N7 C55 C56 C57 . . . . 1.0(9) no
C65 C55 C56 C57 . . . . -175.7(5) no
N7 C55 C65 C66 . . . . 151.4(5) no
N7 C55 C65 C70 . . . . -32.0(7) no
C56 C55 C65 C66 . . . . -31.7(7) no
C56 C55 C65 C70 . . . . 144.9(5) no
C55 C56 C57 C58 . . . . 0.3(9) no
C55 C56 C57 C64 . . . . 178.5(6) no
C56 C57 C58 C59 . . . . 178.5(6) no
C56 C57 C58 C63 . . . . -0.7(8) no
C64 C57 C58 C59 . . . . 0.3(9) no
C64 C57 C58 C63 . . . . -178.9(5) no
C57 C58 C59 C60 . . . . -179.1(6) no
C63 C58 C59 C60 . . . . 0.0(9) no
C57 C58 C63 N7 . . . . -0.3(8) no
C57 C58 C63 C62 . . . . 178.9(5) no
C59 C58 C63 N7 . . . . -179.5(5) no
C59 C58 C63 C62 . . . . -0.3(8) no
C58 C59 C60 C61 . . . . 0.2(10) no
C59 C60 C61 C62 . . . . 0.0(9) no
C60 C61 C62 C63 . . . . -0.3(9) no
C61 C62 C63 N7 . . . . 179.7(5) no
C61 C62 C63 C58 . . . . 0.5(9) no
C55 C65 C66 C67 . . . . 173.5(6) no
C70 C65 C66 C67 . . . . -3.3(9) no
C55 C65 C70 N8 . . . . 4.7(8) no
C55 C65 C70 C69 . . . . -173.5(5) no
C66 C65 C70 N8 . . . . -178.7(5) no
C66 C65 C70 C69 . . . . 3.2(8) no
C65 C66 C67 C68 . . . . 1.4(10) no
C66 C67 C68 C69 . . . . 0.7(10) no
C67 C68 C69 C70 . . . . -0.8(10) no
C68 C69 C70 N8 . . . . -179.4(6) no
C68 C69 C70 C65 . . . . -1.2(9) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079406
