#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/90/2229054.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_2229054
loop_
_publ_author_name
'Tahir, M. Nawaz'
'Shad, Hazoor Ahmad'
_publ_section_title
;
 N-{4-[(E)-(4-Methylphenyl)iminomethyl]phenyl}acetamide
;
_journal_coeditor_code           GK2340
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o443
_journal_paper_doi               10.1107/S1600536811001887
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H16 N2 O'
_chemical_formula_moiety         'C16 H16 N2 O'
_chemical_formula_sum            'C16 H16 N2 O'
_chemical_formula_weight         252.31
_chemical_name_systematic
;
N-{4-[(E)-(4-Methylphenyl)iminomethyl]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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.731(5)
_cell_angle_beta                 91.799(6)
_cell_angle_gamma                100.679(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1044(8)
_cell_length_b                   9.7393(10)
_cell_length_c                   10.9236(12)
_cell_measurement_reflns_used    1460
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.99
_cell_volume                     695.51(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.20
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10024
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.147
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0443
_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)+(0.0520P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                1460
_reflns_number_total             2453
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2340.cif
_cod_data_source_block           I
_cod_database_code               2229054
_cod_database_fobs_code          2229054
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 1.4696(5) 1.0625(3) -0.3349(3) 0.0708(16) Uani . . 1.000
N N1 0.7543(5) 0.8296(4) 0.1036(4) 0.0574(17) Uani . . 1.000
N N2 1.4290(5) 0.8628(4) -0.2684(4) 0.0507(14) Uani . . 1.000
C C1 0.5901(7) 0.8407(5) 0.1748(5) 0.0533(17) Uani . . 1.000
C C2 0.4818(7) 0.7111(5) 0.1826(5) 0.0581(19) Uani . . 1.000
C C3 0.3211(7) 0.7168(5) 0.2509(5) 0.0609(19) Uani . . 1.000
C C4 0.2630(7) 0.8479(5) 0.3122(5) 0.057(2) Uani . . 1.000
C C5 0.3734(7) 0.9758(5) 0.3047(5) 0.066(2) Uani . . 1.000
C C6 0.5329(7) 0.9738(5) 0.2353(5) 0.063(2) Uani . . 1.000
C C7 0.0872(8) 0.8530(7) 0.3878(6) 0.082(3) Uani . . 1.000
C C8 0.7950(7) 0.9097(5) 0.0340(5) 0.0546(17) Uani . . 1.000
C C9 0.9643(7) 0.9052(5) -0.0396(4) 0.0488(17) Uani . . 1.000
C C10 1.1009(7) 0.8263(5) -0.0238(5) 0.0560(17) Uani . . 1.000
C C11 1.2543(7) 0.8186(5) -0.0978(4) 0.0527(17) Uani . . 1.000
C C12 1.2758(6) 0.8876(5) -0.1894(4) 0.0461(17) Uani . . 1.000
C C13 1.1414(6) 0.9688(5) -0.2060(4) 0.0525(17) Uani . . 1.000
C C14 0.9869(7) 0.9764(5) -0.1296(5) 0.0568(17) Uani . . 1.000
C C15 1.5113(6) 0.9450(5) -0.3384(4) 0.0530(17) Uani . . 1.000
C C16 1.6605(5) 0.8800(3) -0.4230(4) 0.0656(19) Uani . . 1.000
O O2 -0.4539(3) 0.5959(2) 0.7256(3) 0.0861(18) Uani . . 1.000
N N3 0.2922(3) 0.3139(2) 0.2969(3) 0.0618(17) Uani . . 1.000
N N4 -0.3891(3) 0.3652(2) 0.6710(3) 0.0590(17) Uani . . 1.000
C C17 0.4543(7) 0.3342(5) 0.2265(5) 0.055(2) Uani . . 1.000
C C18 0.4305(7) 0.2583(5) 0.0940(5) 0.0638(19) Uani . . 1.000
C C19 0.5805(8) 0.2744(5) 0.0169(5) 0.0649(19) Uani . . 1.000
C C20 0.7579(8) 0.3651(6) 0.0740(6) 0.061(2) Uani . . 1.000
C C21 0.7813(7) 0.4324(6) 0.2065(6) 0.073(2) Uani . . 1.000
C C22 0.6329(7) 0.4202(5) 0.2829(5) 0.0637(17) Uani . . 1.000
C C23 0.9201(8) 0.3872(7) -0.0095(7) 0.093(3) Uani . . 1.000
C C24 0.2638(7) 0.4188(5) 0.3945(5) 0.060(2) Uani . . 1.000
C C25 0.0999(7) 0.4058(5) 0.4693(5) 0.0534(17) Uani . . 1.000
C C26 -0.0233(8) 0.2677(5) 0.4452(5) 0.067(2) Uani . . 1.000
C C27 -0.1822(8) 0.2570(5) 0.5138(5) 0.063(2) Uani . . 1.000
C C28 -0.2240(7) 0.3849(5) 0.6071(5) 0.0509(19) Uani . . 1.000
C C29 -0.1015(7) 0.5213(5) 0.6306(5) 0.0594(19) Uani . . 1.000
C C30 0.0582(7) 0.5293(5) 0.5624(5) 0.0601(19) Uani . . 1.000
C C31 -0.4956(7) 0.4670(5) 0.7260(5) 0.0609(19) Uani . . 1.000
C C32 -0.6685(8) 0.4123(6) 0.7853(6) 0.082(3) Uani . . 1.000
H H2 0.51695 0.62027 0.14207 0.0694 Uiso . . 1.000
H H2A 1.47558 0.78614 -0.27236 0.0609 Uiso . . 1.000
H H3 0.24979 0.62868 0.25548 0.0730 Uiso . . 1.000
H H5 0.33978 1.06663 0.34770 0.0789 Uiso . . 1.000
H H6 0.60181 1.06190 0.22925 0.0763 Uiso . . 1.000
H H7A -0.01968 0.85851 0.33489 0.1221 Uiso . . 1.000
H H7B 0.11396 0.93911 0.46638 0.1221 Uiso . . 1.000
H H7C 0.05609 0.76452 0.40979 0.1221 Uiso . . 1.000
H H8 0.71485 0.97357 0.02934 0.0652 Uiso . . 1.000
H H10 1.08883 0.77836 0.03701 0.0673 Uiso . . 1.000
H H11 1.34542 0.76574 -0.08575 0.0631 Uiso . . 1.000
H H13 1.15408 1.01698 -0.26662 0.0630 Uiso . . 1.000
H H14 0.89694 1.03103 -0.13976 0.0682 Uiso . . 1.000
H H16A 1.61524 0.85273 -0.51349 0.0982 Uiso . . 1.000
H H16B 1.68204 0.79327 -0.40626 0.0982 Uiso . . 1.000
H H16C 1.77890 0.95295 -0.40297 0.0982 Uiso . . 1.000
H H4 -0.42705 0.27822 0.67571 0.0708 Uiso . . 1.000
H H18 0.31304 0.19551 0.05503 0.0760 Uiso . . 1.000
H H19 0.56128 0.22404 -0.07300 0.0775 Uiso . . 1.000
H H21 0.90168 0.48860 0.24676 0.0868 Uiso . . 1.000
H H22 0.65334 0.47021 0.37281 0.0761 Uiso . . 1.000
H H23A 0.95401 0.49052 -0.00053 0.1393 Uiso . . 1.000
H H23B 0.87856 0.32785 -0.09943 0.1393 Uiso . . 1.000
H H23C 1.03017 0.35732 0.01878 0.1393 Uiso . . 1.000
H H24 0.35200 0.50929 0.42033 0.0709 Uiso . . 1.000
H H26 0.00187 0.18264 0.38272 0.0806 Uiso . . 1.000
H H27 -0.26223 0.16437 0.49809 0.0755 Uiso . . 1.000
H H29 -0.12660 0.60711 0.69199 0.0708 Uiso . . 1.000
H H30 0.14046 0.62137 0.57995 0.0723 Uiso . . 1.000
H H32A -0.75807 0.47678 0.79349 0.1221 Uiso . . 1.000
H H32B -0.62896 0.41233 0.87019 0.1221 Uiso . . 1.000
H H32C -0.72896 0.31278 0.73023 0.1221 Uiso . . 1.000
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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C8 . . . 119.8(4) no
C12 N2 C15 . . . 128.0(4) no
C15 N2 H2A . . . 116.00 no
C12 N2 H2A . . . 116.00 no
C17 N3 C24 . . . 120.6(4) no
C28 N4 C31 . . . 127.5(3) no
C31 N4 H4 . . . 116.00 no
C28 N4 H4 . . . 116.00 no
N1 C1 C6 . . . 123.5(5) no
N1 C1 C2 . . . 117.9(4) no
C2 C1 C6 . . . 118.6(5) no
C1 C2 C3 . . . 119.8(5) no
C2 C3 C4 . . . 122.4(5) no
C3 C4 C7 . . . 121.9(5) no
C5 C4 C7 . . . 121.0(5) no
C3 C4 C5 . . . 117.1(5) no
C4 C5 C6 . . . 122.1(5) no
C1 C6 C5 . . . 120.0(5) no
N1 C8 C9 . . . 122.2(5) no
C10 C9 C14 . . . 118.6(5) no
C8 C9 C10 . . . 121.2(4) no
C8 C9 C14 . . . 120.1(5) no
C9 C10 C11 . . . 120.2(5) no
C10 C11 C12 . . . 121.4(5) no
N2 C12 C11 . . . 117.2(4) no
C11 C12 C13 . . . 119.4(4) no
N2 C12 C13 . . . 123.3(4) no
C12 C13 C14 . . . 118.6(4) no
C9 C14 C13 . . . 121.8(5) no
N2 C15 C16 . . . 114.8(4) no
O1 C15 C16 . . . 121.9(4) no
O1 C15 N2 . . . 123.4(4) no
C1 C2 H2 . . . 120.00 no
C3 C2 H2 . . . 120.00 no
C2 C3 H3 . . . 119.00 no
C4 C3 H3 . . . 119.00 no
C6 C5 H5 . . . 119.00 no
C4 C5 H5 . . . 119.00 no
C1 C6 H6 . . . 120.00 no
C5 C6 H6 . . . 120.00 no
H7A C7 H7C . . . 109.00 no
H7B C7 H7C . . . 110.00 no
C4 C7 H7A . . . 109.00 no
C4 C7 H7B . . . 109.00 no
C4 C7 H7C . . . 109.00 no
H7A C7 H7B . . . 109.00 no
N1 C8 H8 . . . 119.00 no
C9 C8 H8 . . . 119.00 no
C11 C10 H10 . . . 120.00 no
C9 C10 H10 . . . 120.00 no
C10 C11 H11 . . . 119.00 no
C12 C11 H11 . . . 119.00 no
C14 C13 H13 . . . 121.00 no
C12 C13 H13 . . . 121.00 no
C9 C14 H14 . . . 119.00 no
C13 C14 H14 . . . 119.00 no
H16A C16 H16C . . . 109.00 no
H16B C16 H16C . . . 109.00 no
H16A C16 H16B . . . 109.00 no
C15 C16 H16A . . . 109.00 no
C15 C16 H16C . . . 109.00 no
C15 C16 H16B . . . 110.00 no
N3 C17 C22 . . . 124.5(4) no
N3 C17 C18 . . . 117.0(4) no
C18 C17 C22 . . . 118.4(5) no
C17 C18 C19 . . . 120.9(5) no
C18 C19 C20 . . . 120.2(5) no
C19 C20 C21 . . . 117.8(5) no
C19 C20 C23 . . . 120.6(5) no
C21 C20 C23 . . . 121.6(5) no
C20 C21 C22 . . . 122.3(5) no
C17 C22 C21 . . . 120.2(5) no
N3 C24 C25 . . . 123.2(4) no
C24 C25 C30 . . . 121.1(5) no
C26 C25 C30 . . . 118.3(5) no
C24 C25 C26 . . . 120.6(5) no
C25 C26 C27 . . . 120.3(5) no
C26 C27 C28 . . . 120.6(5) no
N4 C28 C27 . . . 117.1(4) no
C27 C28 C29 . . . 118.9(5) no
N4 C28 C29 . . . 124.0(4) no
C28 C29 C30 . . . 119.7(5) no
C25 C30 C29 . . . 122.3(5) no
N4 C31 C32 . . . 115.5(4) no
O2 C31 N4 . . . 121.9(4) no
O2 C31 C32 . . . 122.7(5) no
C17 C18 H18 . . . 120.00 no
C19 C18 H18 . . . 120.00 no
C18 C19 H19 . . . 120.00 no
C20 C19 H19 . . . 120.00 no
C20 C21 H21 . . . 119.00 no
C22 C21 H21 . . . 119.00 no
C17 C22 H22 . . . 120.00 no
C21 C22 H22 . . . 120.00 no
C20 C23 H23A . . . 109.00 no
C20 C23 H23B . . . 109.00 no
C20 C23 H23C . . . 109.00 no
H23A C23 H23B . . . 109.00 no
H23A C23 H23C . . . 109.00 no
H23B C23 H23C . . . 109.00 no
N3 C24 H24 . . . 118.00 no
C25 C24 H24 . . . 118.00 no
C25 C26 H26 . . . 120.00 no
C27 C26 H26 . . . 120.00 no
C26 C27 H27 . . . 120.00 no
C28 C27 H27 . . . 120.00 no
C28 C29 H29 . . . 120.00 no
C30 C29 H29 . . . 120.00 no
C25 C30 H30 . . . 119.00 no
C29 C30 H30 . . . 119.00 no
C31 C32 H32A . . . 109.00 no
C31 C32 H32B . . . 109.00 no
C31 C32 H32C . . . 109.00 no
H32A C32 H32B . . . 109.00 no
H32A C32 H32C . . . 109.00 no
H32B C32 H32C . . . 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 C15 . . 1.223(6) no
O2 C31 . . 1.237(6) no
N1 C1 . . 1.423(6) no
N1 C8 . . 1.265(7) no
N2 C12 . . 1.415(6) no
N2 C15 . . 1.355(6) no
N2 H2A . . 0.8600 no
N3 C24 . . 1.255(6) no
N3 C17 . . 1.425(6) no
N4 C28 . . 1.399(6) no
N4 C31 . . 1.349(6) no
N4 H4 . . 0.8600 no
C1 C2 . . 1.382(7) no
C1 C6 . . 1.384(7) no
C2 C3 . . 1.383(7) no
C3 C4 . . 1.373(7) no
C4 C5 . . 1.373(7) no
C4 C7 . . 1.518(8) no
C5 C6 . . 1.383(7) no
C8 C9 . . 1.467(7) no
C9 C10 . . 1.385(7) no
C9 C14 . . 1.379(7) no
C10 C11 . . 1.375(7) no
C11 C12 . . 1.379(7) no
C12 C13 . . 1.391(7) no
C13 C14 . . 1.397(7) no
C15 C16 . . 1.514(6) no
C2 H2 . . 0.9300 no
C3 H3 . . 0.9300 no
C5 H5 . . 0.9300 no
C6 H6 . . 0.9300 no
C7 H7C . . 0.9600 no
C7 H7A . . 0.9600 no
C7 H7B . . 0.9600 no
C8 H8 . . 0.9300 no
C10 H10 . . 0.9300 no
C11 H11 . . 0.9300 no
C13 H13 . . 0.9300 no
C14 H14 . . 0.9300 no
C16 H16C . . 0.9600 no
C16 H16A . . 0.9600 no
C16 H16B . . 0.9600 no
C17 C22 . . 1.378(7) no
C17 C18 . . 1.373(7) no
C18 C19 . . 1.398(7) no
C19 C20 . . 1.387(8) no
C20 C21 . . 1.362(9) no
C20 C23 . . 1.521(9) no
C21 C22 . . 1.378(8) no
C24 C25 . . 1.454(7) no
C25 C30 . . 1.376(7) no
C25 C26 . . 1.398(7) no
C26 C27 . . 1.382(8) no
C27 C28 . . 1.406(7) no
C28 C29 . . 1.384(7) no
C29 C30 . . 1.381(7) no
C31 C32 . . 1.501(8) no
C18 H18 . . 0.9300 no
C19 H19 . . 0.9300 no
C21 H21 . . 0.9300 no
C22 H22 . . 0.9300 no
C23 H23A . . 0.9600 no
C23 H23B . . 0.9600 no
C23 H23C . . 0.9600 no
C24 H24 . . 0.9300 no
C26 H26 . . 0.9300 no
C27 H27 . . 0.9300 no
C29 H29 . . 0.9300 no
C30 H30 . . 0.9300 no
C32 H32A . . 0.9600 no
C32 H32B . . 0.9600 no
C32 H32C . . 0.9600 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 H2A O2 1_754 0.86 2.00 2.854(5) 172 yes
N4 H4 O1 1_346 0.86 2.06 2.911(4) 173 yes
C13 H13 O1 . 0.93 2.40 2.922(6) 116 yes
C29 H29 O2 . 0.93 2.35 2.864(6) 114 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
C8 N1 C1 C2 . . . . 141.7(5) no
C8 N1 C1 C6 . . . . -37.7(7) no
C1 N1 C8 C9 . . . . 178.8(4) no
C15 N2 C12 C11 . . . . -160.9(4) no
C15 N2 C12 C13 . . . . 23.5(7) no
C12 N2 C15 O1 . . . . 5.3(7) no
C12 N2 C15 C16 . . . . -174.5(4) no
C24 N3 C17 C18 . . . . -146.3(5) no
C24 N3 C17 C22 . . . . 35.9(7) no
C17 N3 C24 C25 . . . . 179.1(4) no
C31 N4 C28 C27 . . . . -154.6(5) no
C31 N4 C28 C29 . . . . 25.5(7) no
C28 N4 C31 O2 . . . . -0.4(7) no
C28 N4 C31 C32 . . . . 178.7(4) no
N1 C1 C2 C3 . . . . 180.0(5) no
C6 C1 C2 C3 . . . . -0.6(8) no
N1 C1 C6 C5 . . . . -178.9(5) no
C2 C1 C6 C5 . . . . 1.7(8) no
C1 C2 C3 C4 . . . . 0.2(8) no
C2 C3 C4 C5 . . . . -0.9(8) no
C2 C3 C4 C7 . . . . -179.5(5) no
C3 C4 C5 C6 . . . . 2.0(8) no
C7 C4 C5 C6 . . . . -179.3(5) no
C4 C5 C6 C1 . . . . -2.5(8) no
N1 C8 C9 C10 . . . . -8.0(8) no
N1 C8 C9 C14 . . . . 169.9(5) no
C8 C9 C14 C13 . . . . -176.9(5) no
C8 C9 C10 C11 . . . . 177.3(5) no
C14 C9 C10 C11 . . . . -0.7(7) no
C10 C9 C14 C13 . . . . 1.0(7) no
C9 C10 C11 C12 . . . . -0.4(7) no
C10 C11 C12 N2 . . . . -174.8(4) no
C10 C11 C12 C13 . . . . 1.1(7) no
N2 C12 C13 C14 . . . . 174.9(4) no
C11 C12 C13 C14 . . . . -0.7(7) no
C12 C13 C14 C9 . . . . -0.4(7) no
N3 C17 C18 C19 . . . . 178.5(4) no
C22 C17 C18 C19 . . . . -3.6(8) no
N3 C17 C22 C21 . . . . 179.7(5) no
C18 C17 C22 C21 . . . . 1.9(8) no
C17 C18 C19 C20 . . . . 1.5(8) no
C18 C19 C20 C21 . . . . 2.2(8) no
C18 C19 C20 C23 . . . . -178.1(5) no
C19 C20 C21 C22 . . . . -4.0(9) no
C23 C20 C21 C22 . . . . 176.4(6) no
C20 C21 C22 C17 . . . . 1.9(9) no
N3 C24 C25 C26 . . . . 8.0(8) no
N3 C24 C25 C30 . . . . -169.8(5) no
C24 C25 C26 C27 . . . . -178.0(5) no
C30 C25 C26 C27 . . . . 0.0(8) no
C24 C25 C30 C29 . . . . 176.9(5) no
C26 C25 C30 C29 . . . . -1.0(8) no
C25 C26 C27 C28 . . . . 1.1(8) no
C26 C27 C28 N4 . . . . 179.0(5) no
C26 C27 C28 C29 . . . . -1.1(8) no
N4 C28 C29 C30 . . . . 180.0(4) no
C27 C28 C29 C30 . . . . 0.1(8) no
C28 C29 C30 C25 . . . . 0.9(8) no
