#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/93/2229335.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_2229335
loop_
_publ_author_name
'Dardouri, Rachid'
'Ouazzani Chahdi, Fouad'
'Saffon, Natalie'
'Essassi, El Mokhtar'
'Ng, Seik Weng'
_publ_section_title
;
 1,3-Dimethyl-3-tetradecyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
;
_journal_coeditor_code           BT5477
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o674
_journal_paper_doi               10.1107/S1600536811005782
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H40 N2 O2'
_chemical_formula_moiety         'C25 H40 N2 O2'
_chemical_formula_sum            'C25 H40 N2 O2'
_chemical_formula_weight         400.59
_chemical_name_systematic
;
1,3-Dimethyl-3-tetradecyl-1H-1,5-benzodiazepine-
2,4(3H,5H)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.12860(10)
_cell_length_b                   33.5899(5)
_cell_length_c                   9.4095(2)
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.5
_cell_volume                     2335.23(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 APEXII diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29471
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.5157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                3671
_reflns_number_total             5359
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5477.cif
_cod_data_source_block           I
_cod_original_cell_volume        2335.22(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229335
_cod_database_fobs_code          2229335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.17583(14) 0.70600(3) 0.42788(12) 0.0335(3) Uani d . 1 . .
O O2 -0.24455(15) 0.66528(3) 0.46476(13) 0.0383(3) Uani d . 1 . .
N N1 -0.04415(16) 0.72024(4) 0.19047(14) 0.0286(3) Uani d . 1 . .
N N2 -0.36308(16) 0.69006(4) 0.21941(14) 0.0280(3) Uani d . 1 . .
C C1 -0.2029(2) 0.70901(4) 0.05774(17) 0.0288(3) Uani d . 1 . .
C C2 -0.2041(3) 0.71320(5) -0.09017(19) 0.0405(4) Uani d . 1 . .
H H2 -0.1015 0.7227 -0.0994 0.049 Uiso calc R 1 . .
C C3 -0.3559(3) 0.70346(6) -0.2228(2) 0.0492(5) Uani d . 1 . .
H H3 -0.3547 0.7059 -0.3208 0.059 Uiso calc R 1 . .
C C4 -0.5087(3) 0.69014(5) -0.2098(2) 0.0485(5) Uani d . 1 . .
H H4 -0.6116 0.6839 -0.2992 0.058 Uiso calc R 1 . .
C C5 -0.5099(2) 0.68592(5) -0.06424(19) 0.0393(4) Uani d . 1 . .
H H5 -0.6144 0.6770 -0.0567 0.047 Uiso calc R 1 . .
C C6 -0.3568(2) 0.69484(4) 0.07174(17) 0.0281(3) Uani d . 1 . .
C C7 -0.2317(2) 0.67078(4) 0.34230(17) 0.0261(3) Uani d . 1 . .
C C8 -0.06497(19) 0.65811(4) 0.31754(16) 0.0240(3) Uani d . 1 . .
H H8 -0.1044 0.6453 0.2150 0.029 Uiso calc R 1 . .
C C9 0.03579(19) 0.69634(4) 0.31786(16) 0.0253(3) Uani d . 1 . .
C C10 -0.5273(2) 0.70170(5) 0.2374(2) 0.0408(4) Uani d . 1 . .
H H10A -0.4948 0.7121 0.3407 0.061 Uiso calc R 1 . .
H H10B -0.6041 0.6789 0.2217 0.061 Uiso calc R 1 . .
H H10C -0.5907 0.7218 0.1616 0.061 Uiso calc R 1 . .
C C11 0.0474(2) 0.75737(5) 0.1834(2) 0.0390(4) Uani d . 1 . .
H H11A 0.1248 0.7658 0.2875 0.059 Uiso calc R 1 . .
H H11B -0.0413 0.7776 0.1330 0.059 Uiso calc R 1 . .
H H11C 0.1185 0.7530 0.1251 0.059 Uiso calc R 1 . .
C C12 0.0535(2) 0.62912(5) 0.44311(17) 0.0282(3) Uani d . 1 . .
H H12A 0.1026 0.6426 0.5433 0.034 Uiso calc R 1 . .
H H12B -0.0207 0.6072 0.4499 0.034 Uiso calc R 1 . .
C C13 0.2087(2) 0.61250(5) 0.41109(17) 0.0320(4) Uani d . 1 . .
H H13A 0.2758 0.6345 0.3939 0.038 Uiso calc R 1 . .
H H13B 0.1594 0.5968 0.3160 0.038 Uiso calc R 1 . .
C C14 0.3380(2) 0.58674(5) 0.54351(17) 0.0303(3) Uani d . 1 . .
H H14A 0.3848 0.6023 0.6390 0.036 Uiso calc R 1 . .
H H14B 0.2711 0.5645 0.5590 0.036 Uiso calc R 1 . .
C C15 0.4961(2) 0.57070(5) 0.51467(18) 0.0314(4) Uani d . 1 . .
H H15A 0.5619 0.5929 0.4974 0.038 Uiso calc R 1 . .
H H15B 0.4496 0.5547 0.4203 0.038 Uiso calc R 1 . .
C C16 0.6259(2) 0.54562(5) 0.64913(17) 0.0304(3) Uani d . 1 . .
H H16A 0.5594 0.5237 0.6672 0.037 Uiso calc R 1 . .
H H16B 0.6732 0.5618 0.7431 0.037 Uiso calc R 1 . .
C C17 0.7836(2) 0.52895(5) 0.62100(17) 0.0302(3) Uani d . 1 . .
H H17A 0.8486 0.5508 0.6007 0.036 Uiso calc R 1 . .
H H17B 0.7365 0.5123 0.5285 0.036 Uiso calc R 1 . .
C C18 0.9155(2) 0.50462(5) 0.75784(17) 0.0307(3) Uani d . 1 . .
H H18A 0.9618 0.5213 0.8505 0.037 Uiso calc R 1 . .
H H18B 0.8505 0.4827 0.7777 0.037 Uiso calc R 1 . .
C C19 1.0743(2) 0.48805(5) 0.73090(17) 0.0309(3) Uani d . 1 . .
H H19A 1.1351 0.5098 0.7048 0.037 Uiso calc R 1 . .
H H19B 1.0286 0.4701 0.6422 0.037 Uiso calc R 1 . .
C C20 1.2114(2) 0.46592(5) 0.87169(18) 0.0331(4) Uani d . 1 . .
H H20A 1.2563 0.4839 0.9604 0.040 Uiso calc R 1 . .
H H20B 1.1503 0.4441 0.8975 0.040 Uiso calc R 1 . .
C C21 1.3712(2) 0.44929(5) 0.84705(18) 0.0333(4) Uani d . 1 . .
H H21A 1.4266 0.4706 0.8128 0.040 Uiso calc R 1 . .
H H21B 1.3276 0.4296 0.7643 0.040 Uiso calc R 1 . .
C C22 1.5143(2) 0.43030(5) 0.99273(18) 0.0323(4) Uani d . 1 . .
H H22A 1.4584 0.4092 1.0276 0.039 Uiso calc R 1 . .
H H22B 1.5587 0.4501 1.0750 0.039 Uiso calc R 1 . .
C C23 1.6742(2) 0.41310(5) 0.96896(18) 0.0332(4) Uani d . 1 . .
H H23A 1.6318 0.3914 0.8942 0.040 Uiso calc R 1 . .
H H23B 1.7234 0.4335 0.9248 0.040 Uiso calc R 1 . .
C C24 1.8235(2) 0.39779(5) 1.11869(19) 0.0349(4) Uani d . 1 . .
H H24A 1.7718 0.3792 1.1678 0.042 Uiso calc R 1 . .
H H24B 1.8733 0.4200 1.1898 0.042 Uiso calc R 1 . .
C C25 1.9760(3) 0.37722(6) 1.0943(3) 0.0550(5) Uani d . 1 . .
H H25A 2.0660 0.3685 1.1933 0.083 Uiso calc R 1 . .
H H25B 2.0295 0.3955 1.0474 0.083 Uiso calc R 1 . .
H H25C 1.9288 0.3547 1.0267 0.083 Uiso calc R 1 . .
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_3
_geom_angle
_geom_angle_publ_flag
C9 N1 C1 . . 122.79(13) ?
C9 N1 C11 . . 118.43(13) ?
C1 N1 C11 . . 118.49(12) ?
C7 N2 C6 . . 123.17(12) ?
C7 N2 C10 . . 117.17(13) ?
C6 N2 C10 . . 119.21(13) ?
C2 C1 C6 . . 119.69(15) ?
C2 C1 N1 . . 118.38(15) ?
C6 C1 N1 . . 121.92(13) ?
C3 C2 C1 . . 120.69(18) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C4 C3 C2 . . 119.84(17) ?
C4 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
C3 C4 C5 . . 120.19(16) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.97(18) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C1 C6 C5 . . 118.59(15) ?
C1 C6 N2 . . 122.00(13) ?
C5 C6 N2 . . 119.39(15) ?
O2 C7 N2 . . 121.93(14) ?
O2 C7 C8 . . 122.37(13) ?
N2 C7 C8 . . 115.66(12) ?
C9 C8 C12 . . 111.82(12) ?
C9 C8 C7 . . 105.98(11) ?
C12 C8 C7 . . 111.95(12) ?
C9 C8 H8 . . 109.0 ?
C12 C8 H8 . . 109.0 ?
C7 C8 H8 . . 109.0 ?
O1 C9 N1 . . 121.58(14) ?
O1 C9 C8 . . 122.46(13) ?
N1 C9 C8 . . 115.90(12) ?
N2 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 H11A . . 109.5 ?
N1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
N1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 C8 . . 112.92(12) ?
C13 C12 H12A . . 109.0 ?
C8 C12 H12A . . 109.0 ?
C13 C12 H12B . . 109.0 ?
C8 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
C12 C13 C14 . . 113.18(12) ?
C12 C13 H13A . . 108.9 ?
C14 C13 H13A . . 108.9 ?
C12 C13 H13B . . 108.9 ?
C14 C13 H13B . . 108.9 ?
H13A C13 H13B . . 107.8 ?
C15 C14 C13 . . 113.74(12) ?
C15 C14 H14A . . 108.8 ?
C13 C14 H14A . . 108.8 ?
C15 C14 H14B . . 108.8 ?
C13 C14 H14B . . 108.8 ?
H14A C14 H14B . . 107.7 ?
C14 C15 C16 . . 113.18(13) ?
C14 C15 H15A . . 108.9 ?
C16 C15 H15A . . 108.9 ?
C14 C15 H15B . . 108.9 ?
C16 C15 H15B . . 108.9 ?
H15A C15 H15B . . 107.8 ?
C15 C16 C17 . . 113.74(13) ?
C15 C16 H16A . . 108.8 ?
C17 C16 H16A . . 108.8 ?
C15 C16 H16B . . 108.8 ?
C17 C16 H16B . . 108.8 ?
H16A C16 H16B . . 107.7 ?
C16 C17 C18 . . 113.44(13) ?
C16 C17 H17A . . 108.9 ?
C18 C17 H17A . . 108.9 ?
C16 C17 H17B . . 108.9 ?
C18 C17 H17B . . 108.9 ?
H17A C17 H17B . . 107.7 ?
C19 C18 C17 . . 113.73(13) ?
C19 C18 H18A . . 108.8 ?
C17 C18 H18A . . 108.8 ?
C19 C18 H18B . . 108.8 ?
C17 C18 H18B . . 108.8 ?
H18A C18 H18B . . 107.7 ?
C18 C19 C20 . . 113.43(13) ?
C18 C19 H19A . . 108.9 ?
C20 C19 H19A . . 108.9 ?
C18 C19 H19B . . 108.9 ?
C20 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.7 ?
C21 C20 C19 . . 114.14(13) ?
C21 C20 H20A . . 108.7 ?
C19 C20 H20A . . 108.7 ?
C21 C20 H20B . . 108.7 ?
C19 C20 H20B . . 108.7 ?
H20A C20 H20B . . 107.6 ?
C20 C21 C22 . . 113.48(13) ?
C20 C21 H21A . . 108.9 ?
C22 C21 H21A . . 108.9 ?
C20 C21 H21B . . 108.9 ?
C22 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
C21 C22 C23 . . 113.96(13) ?
C21 C22 H22A . . 108.8 ?
C23 C22 H22A . . 108.8 ?
C21 C22 H22B . . 108.8 ?
C23 C22 H22B . . 108.8 ?
H22A C22 H22B . . 107.7 ?
C24 C23 C22 . . 113.22(13) ?
C24 C23 H23A . . 108.9 ?
C22 C23 H23A . . 108.9 ?
C24 C23 H23B . . 108.9 ?
C22 C23 H23B . . 108.9 ?
H23A C23 H23B . . 107.7 ?
C23 C24 C25 . . 113.69(15) ?
C23 C24 H24A . . 108.8 ?
C25 C24 H24A . . 108.8 ?
C23 C24 H24B . . 108.8 ?
C25 C24 H24B . . 108.8 ?
H24A C24 H24B . . 107.7 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C9 . 1.2208(17) ?
O2 C7 . 1.2139(18) ?
N1 C9 . 1.3618(18) ?
N1 C1 . 1.4228(19) ?
N1 C11 . 1.468(2) ?
N2 C7 . 1.3666(19) ?
N2 C6 . 1.421(2) ?
N2 C10 . 1.467(2) ?
C1 C2 . 1.395(2) ?
C1 C6 . 1.395(2) ?
C2 C3 . 1.379(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.373(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.381(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.396(2) ?
C5 H5 . 0.9300 ?
C7 C8 . 1.528(2) ?
C8 C9 . 1.522(2) ?
C8 C12 . 1.5242(19) ?
C8 H8 . 0.9800 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 C13 . 1.520(2) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.5210(19) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.519(2) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.520(2) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.520(2) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.525(2) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.521(2) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.523(2) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.519(2) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.520(2) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.522(2) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.516(2) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.517(2) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
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 . . . . -130.73(16) ?
C11 N1 C1 C2 . . . . 43.0(2) ?
C9 N1 C1 C6 . . . . 50.6(2) ?
C11 N1 C1 C6 . . . . -135.64(15) ?
C6 C1 C2 C3 . . . . 0.0(2) ?
N1 C1 C2 C3 . . . . -178.74(15) ?
C1 C2 C3 C4 . . . . 1.1(3) ?
C2 C3 C4 C5 . . . . -0.9(3) ?
C3 C4 C5 C6 . . . . -0.4(3) ?
C2 C1 C6 C5 . . . . -1.2(2) ?
N1 C1 C6 C5 . . . . 177.45(13) ?
C2 C1 C6 N2 . . . . -179.89(14) ?
N1 C1 C6 N2 . . . . -1.2(2) ?
C4 C5 C6 C1 . . . . 1.4(2) ?
C4 C5 C6 N2 . . . . -179.87(14) ?
C7 N2 C6 C1 . . . . -49.2(2) ?
C10 N2 C6 C1 . . . . 138.72(15) ?
C7 N2 C6 C5 . . . . 132.13(15) ?
C10 N2 C6 C5 . . . . -39.9(2) ?
C6 N2 C7 O2 . . . . -176.13(14) ?
C10 N2 C7 O2 . . . . -3.9(2) ?
C6 N2 C7 C8 . . . . 6.2(2) ?
C10 N2 C7 C8 . . . . 178.37(13) ?
O2 C7 C8 C9 . . . . -107.07(15) ?
N2 C7 C8 C9 . . . . 70.64(15) ?
O2 C7 C8 C12 . . . . 15.1(2) ?
N2 C7 C8 C12 . . . . -167.19(12) ?
C1 N1 C9 O1 . . . . 177.20(14) ?
C11 N1 C9 O1 . . . . 3.4(2) ?
C1 N1 C9 C8 . . . . -5.7(2) ?
C11 N1 C9 C8 . . . . -179.47(13) ?
C12 C8 C9 O1 . . . . -16.4(2) ?
C7 C8 C9 O1 . . . . 105.85(15) ?
C12 C8 C9 N1 . . . . 166.53(12) ?
C7 C8 C9 N1 . . . . -71.22(15) ?
C9 C8 C12 C13 . . . . -67.67(16) ?
C7 C8 C12 C13 . . . . 173.57(13) ?
C8 C12 C13 C14 . . . . 174.38(13) ?
C12 C13 C14 C15 . . . . -178.69(14) ?
C13 C14 C15 C16 . . . . 178.98(14) ?
C14 C15 C16 C17 . . . . 179.30(14) ?
C15 C16 C17 C18 . . . . 178.70(13) ?
C16 C17 C18 C19 . . . . -179.64(13) ?
C17 C18 C19 C20 . . . . 176.52(13) ?
C18 C19 C20 C21 . . . . -179.80(14) ?
C19 C20 C21 C22 . . . . 175.23(14) ?
C20 C21 C22 C23 . . . . 179.33(14) ?
C21 C22 C23 C24 . . . . 174.57(14) ?
C22 C23 C24 C25 . . . . 174.79(15) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656514
