#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/00/2230068.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_2230068
loop_
_publ_author_name
'Dardouri, Rachida'
'Rodi, Youssef Kandri'
'Ladeira, Sonia'
'Essassi, El Mokhtar'
'Ng, Seik Weng'
_publ_section_title
;
 3-Hexadecyl-1,5-dimethyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
;
_journal_coeditor_code           LH5231
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1155
_journal_paper_doi               10.1107/S1600536811013663
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H44 N2 O2'
_chemical_formula_moiety         'C27 H44 N2 O2'
_chemical_formula_sum            'C27 H44 N2 O2'
_chemical_formula_weight         428.64
_chemical_name_systematic
;
3-Hexadecyl-1,5-dimethyl-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                 114.6110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.14260(10)
_cell_length_b                   36.2705(5)
_cell_length_c                   9.40900(10)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.6
_cell_volume                     2526.38(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       'φ and 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            45223
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.258
_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     282
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0503
_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)+(0.0871P)²+0.3018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                5105
_reflns_number_total             7353
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5231.cif
_cod_data_source_block           I
_cod_original_cell_volume        2526.38(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230068
_cod_database_fobs_code          2230068
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 0.02825(12) 0.20901(2) 0.37201(10) 0.0323(2) Uani d . 1 . .
O O2 -0.39162(13) 0.17141(3) 0.40983(10) 0.0376(2) Uani d . 1 . .
N N1 -0.19184(13) 0.22225(3) 0.13447(11) 0.0271(2) Uani d . 1 . .
N N2 -0.51023(13) 0.19449(3) 0.16414(12) 0.0268(2) Uani d . 1 . .
C C1 -0.35060(17) 0.21187(3) 0.00186(14) 0.0273(3) Uani d . 1 . .
C C2 -0.3522(2) 0.21567(4) -0.14654(15) 0.0400(3) Uani d . 1 . .
H H2 -0.2498 0.2243 -0.1560 0.048 Uiso calc R 1 . .
C C3 -0.5039(2) 0.20671(4) -0.27923(16) 0.0491(4) Uani d . 1 . .
H H3 -0.5028 0.2088 -0.3773 0.059 Uiso calc R 1 . .
C C4 -0.6573(2) 0.19462(4) -0.26542(17) 0.0485(4) Uani d . 1 . .
H H4 -0.7606 0.1891 -0.3546 0.058 Uiso calc R 1 . .
C C5 -0.65797(19) 0.19072(3) -0.11957(16) 0.0384(3) Uani d . 1 . .
H H5 -0.7621 0.1825 -0.1117 0.046 Uiso calc R 1 . .
C C6 -0.50464(16) 0.19891(3) 0.01618(14) 0.0267(3) Uani d . 1 . .
C C7 -0.67424(18) 0.20524(4) 0.18255(19) 0.0388(3) Uani d . 1 . .
H H7A -0.6415 0.2151 0.2855 0.058 Uiso calc R 1 . .
H H7B -0.7501 0.1840 0.1681 0.058 Uiso calc R 1 . .
H H7C -0.7383 0.2236 0.1061 0.058 Uiso calc R 1 . .
C C8 -0.37885(16) 0.17653(3) 0.28661(13) 0.0249(2) Uani d . 1 . .
C C9 -0.21270(15) 0.16463(3) 0.26138(13) 0.0233(2) Uani d . 1 . .
H H9A -0.2522 0.1529 0.1587 0.028 Uiso calc R 1 . .
C C10 -0.11159(16) 0.20013(3) 0.26219(13) 0.0237(2) Uani d . 1 . .
C C11 -0.09947(19) 0.25653(4) 0.12803(18) 0.0384(3) Uani d . 1 . .
H H11A -0.0195 0.2638 0.2321 0.058 Uiso calc R 1 . .
H H11B -0.1873 0.2756 0.0806 0.058 Uiso calc R 1 . .
H H11C -0.0312 0.2526 0.0672 0.058 Uiso calc R 1 . .
C C12 -0.09467(16) 0.13780(3) 0.38687(13) 0.0268(3) Uani d . 1 . .
H H12A -0.1690 0.1176 0.3940 0.032 Uiso calc R 1 . .
H H12B -0.0452 0.1504 0.4870 0.032 Uiso calc R 1 . .
C C13 0.06032(17) 0.12220(3) 0.35425(14) 0.0304(3) Uani d . 1 . .
H H13A 0.0108 0.1073 0.2601 0.036 Uiso calc R 1 . .
H H13B 0.1266 0.1424 0.3354 0.036 Uiso calc R 1 . .
C C14 0.19019(17) 0.09876(3) 0.48780(14) 0.0279(3) Uani d . 1 . .
H H14A 0.1243 0.0782 0.5046 0.034 Uiso calc R 1 . .
H H14B 0.2367 0.1134 0.5826 0.034 Uiso calc R 1 . .
C C15 0.34868(17) 0.08387(3) 0.45879(14) 0.0295(3) Uani d . 1 . .
H H15A 0.3025 0.0687 0.3655 0.035 Uiso calc R 1 . .
H H15B 0.4133 0.1044 0.4398 0.035 Uiso calc R 1 . .
C C16 0.47967(16) 0.06121(3) 0.59449(14) 0.0283(3) Uani d . 1 . .
H H16A 0.4146 0.0409 0.6139 0.034 Uiso calc R 1 . .
H H16B 0.5262 0.0765 0.6875 0.034 Uiso calc R 1 . .
C C17 0.63784(16) 0.04591(3) 0.56685(14) 0.0278(3) Uani d . 1 . .
H H17A 0.7022 0.0662 0.5462 0.033 Uiso calc R 1 . .
H H17B 0.5914 0.0304 0.4746 0.033 Uiso calc R 1 . .
C C18 0.77024(16) 0.02355(3) 0.70403(14) 0.0278(3) Uani d . 1 . .
H H18A 0.8161 0.0390 0.7964 0.033 Uiso calc R 1 . .
H H18B 0.7060 0.0031 0.7243 0.033 Uiso calc R 1 . .
C C19 0.92947(16) 0.00835(3) 0.67688(14) 0.0277(3) Uani d . 1 . .
H H19A 0.8839 -0.0079 0.5869 0.033 Uiso calc R 1 . .
H H19B 0.9910 0.0287 0.6527 0.033 Uiso calc R 1 . .
C C20 1.06521(16) -0.01274(3) 0.81635(14) 0.0292(3) Uani d . 1 . .
H H20A 1.1111 0.0036 0.9062 0.035 Uiso calc R 1 . .
H H20B 1.0035 -0.0330 0.8408 0.035 Uiso calc R 1 . .
C C21 1.22377(17) -0.02808(3) 0.78946(14) 0.0297(3) Uani d . 1 . .
H H21A 1.2842 -0.0079 0.7631 0.036 Uiso calc R 1 . .
H H21B 1.1782 -0.0448 0.7009 0.036 Uiso calc R 1 . .
C C22 1.36085(17) -0.04850(4) 0.93023(15) 0.0319(3) Uani d . 1 . .
H H22A 1.3000 -0.0685 0.9571 0.038 Uiso calc R 1 . .
H H22B 1.4070 -0.0317 1.0185 0.038 Uiso calc R 1 . .
C C23 1.51950(17) -0.06420(4) 0.90372(14) 0.0317(3) Uani d . 1 . .
H H23A 1.5760 -0.0445 0.8706 0.038 Uiso calc R 1 . .
H H23B 1.4744 -0.0822 0.8199 0.038 Uiso calc R 1 . .
C C24 1.66148(17) -0.08248(3) 1.04886(14) 0.0309(3) Uani d . 1 . .
H H24A 1.7070 -0.0644 1.1323 0.037 Uiso calc R 1 . .
H H24B 1.6045 -0.1020 1.0824 0.037 Uiso calc R 1 . .
C C25 1.81995(17) -0.09856(4) 1.02357(15) 0.0318(3) Uani d . 1 . .
H H25A 1.7764 -0.1184 0.9479 0.038 Uiso calc R 1 . .
H H25B 1.8696 -0.0796 0.9800 0.038 Uiso calc R 1 . .
C C26 1.96936(17) -0.11326(3) 1.17273(15) 0.0331(3) Uani d . 1 . .
H H26A 2.0196 -0.0929 1.2450 0.040 Uiso calc R 1 . .
H H26B 1.9174 -0.1306 1.2210 0.040 Uiso calc R 1 . .
C C27 2.1211(2) -0.13226(5) 1.1471(2) 0.0527(4) Uani d . 1 . .
H H27A 2.2105 -0.1408 1.2454 0.079 Uiso calc R 1 . .
H H27B 2.1755 -0.1151 1.1017 0.079 Uiso calc R 1 . .
H H27C 2.0733 -0.1528 1.0778 0.079 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
C10 N1 C1 . . 122.93(10) ?
C10 N1 C11 . . 117.97(10) ?
C1 N1 C11 . . 118.81(10) ?
C8 N2 C6 . . 123.12(10) ?
C8 N2 C7 . . 117.24(10) ?
C6 N2 C7 . . 119.16(10) ?
C6 C1 C2 . . 119.60(12) ?
C6 C1 N1 . . 121.90(10) ?
C2 C1 N1 . . 118.48(12) ?
C3 C2 C1 . . 120.87(15) ?
C3 C2 H2 . . 119.6 ?
C1 C2 H2 . . 119.6 ?
C4 C3 C2 . . 119.58(14) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C5 . . 120.28(14) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.98(14) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C5 C6 C1 . . 118.67(12) ?
C5 C6 N2 . . 119.41(12) ?
C1 C6 N2 . . 121.91(11) ?
N2 C7 H7A . . 109.5 ?
N2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
N2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
O2 C8 N2 . . 121.78(11) ?
O2 C8 C9 . . 122.36(11) ?
N2 C8 C9 . . 115.83(10) ?
C12 C9 C10 . . 111.73(10) ?
C12 C9 C8 . . 111.91(9) ?
C10 C9 C8 . . 105.74(9) ?
C12 C9 H9A . . 109.1 ?
C10 C9 H9A . . 109.1 ?
C8 C9 H9A . . 109.1 ?
O1 C10 N1 . . 121.80(11) ?
O1 C10 C9 . . 122.55(10) ?
N1 C10 C9 . . 115.60(10) ?
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 ?
C9 C12 C13 . . 112.87(9) ?
C9 C12 H12A . . 109.0 ?
C13 C12 H12A . . 109.0 ?
C9 C12 H12B . . 109.0 ?
C13 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
C14 C13 C12 . . 112.94(9) ?
C14 C13 H13A . . 109.0 ?
C12 C13 H13A . . 109.0 ?
C14 C13 H13B . . 109.0 ?
C12 C13 H13B . . 109.0 ?
H13A C13 H13B . . 107.8 ?
C13 C14 C15 . . 113.52(10) ?
C13 C14 H14A . . 108.9 ?
C15 C14 H14A . . 108.9 ?
C13 C14 H14B . . 108.9 ?
C15 C14 H14B . . 108.9 ?
H14A C14 H14B . . 107.7 ?
C16 C15 C14 . . 113.04(10) ?
C16 C15 H15A . . 109.0 ?
C14 C15 H15A . . 109.0 ?
C16 C15 H15B . . 109.0 ?
C14 C15 H15B . . 109.0 ?
H15A C15 H15B . . 107.8 ?
C15 C16 C17 . . 113.69(10) ?
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 . . 113.56(10) ?
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 . . 113.64(10) ?
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 ?
C20 C19 C18 . . 113.56(10) ?
C20 C19 H19A . . 108.9 ?
C18 C19 H19A . . 108.9 ?
C20 C19 H19B . . 108.9 ?
C18 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.7 ?
C21 C20 C19 . . 113.71(10) ?
C21 C20 H20A . . 108.8 ?
C19 C20 H20A . . 108.8 ?
C21 C20 H20B . . 108.8 ?
C19 C20 H20B . . 108.8 ?
H20A C20 H20B . . 107.7 ?
C20 C21 C22 . . 113.51(10) ?
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 . . 113.81(10) ?
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 ?
C22 C23 C24 . . 113.20(10) ?
C22 C23 H23A . . 108.9 ?
C24 C23 H23A . . 108.9 ?
C22 C23 H23B . . 108.9 ?
C24 C23 H23B . . 108.9 ?
H23A C23 H23B . . 107.8 ?
C25 C24 C23 . . 113.73(10) ?
C25 C24 H24A . . 108.8 ?
C23 C24 H24A . . 108.8 ?
C25 C24 H24B . . 108.8 ?
C23 C24 H24B . . 108.8 ?
H24A C24 H24B . . 107.7 ?
C26 C25 C24 . . 113.24(10) ?
C26 C25 H25A . . 108.9 ?
C24 C25 H25A . . 108.9 ?
C26 C25 H25B . . 108.9 ?
C24 C25 H25B . . 108.9 ?
H25A C25 H25B . . 107.7 ?
C27 C26 C25 . . 113.80(12) ?
C27 C26 H26A . . 108.8 ?
C25 C26 H26A . . 108.8 ?
C27 C26 H26B . . 108.8 ?
C25 C26 H26B . . 108.8 ?
H26A C26 H26B . . 107.7 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 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 C10 . 1.2197(14) ?
O2 C8 . 1.2206(14) ?
N1 C10 . 1.3640(14) ?
N1 C1 . 1.4235(16) ?
N1 C11 . 1.4676(16) ?
N2 C8 . 1.3676(15) ?
N2 C6 . 1.4208(15) ?
N2 C7 . 1.4690(16) ?
C1 C6 . 1.3975(18) ?
C1 C2 . 1.3976(17) ?
C2 C3 . 1.380(2) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.380(2) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.382(2) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.3964(18) ?
C5 H5 . 0.9300 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 C9 . 1.5298(16) ?
C9 C12 . 1.5230(15) ?
C9 C10 . 1.5266(16) ?
C9 H9A . 0.9800 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 C13 . 1.5264(16) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.5210(16) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.5248(16) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.5195(16) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.5209(16) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.5254(16) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.5252(16) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.5233(16) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.5207(16) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.5223(17) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.5244(17) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.5251(17) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.5222(17) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.5205(17) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C27 . 1.5196(19) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 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
C10 N1 C1 C6 . . . . 50.83(16) ?
C11 N1 C1 C6 . . . . -135.46(12) ?
C10 N1 C1 C2 . . . . -130.67(12) ?
C11 N1 C1 C2 . . . . 43.04(16) ?
C6 C1 C2 C3 . . . . -0.15(19) ?
N1 C1 C2 C3 . . . . -178.69(12) ?
C1 C2 C3 C4 . . . . 1.4(2) ?
C2 C3 C4 C5 . . . . -1.4(2) ?
C3 C4 C5 C6 . . . . 0.0(2) ?
C4 C5 C6 C1 . . . . 1.23(18) ?
C4 C5 C6 N2 . . . . -179.85(11) ?
C2 C1 C6 C5 . . . . -1.16(17) ?
N1 C1 C6 C5 . . . . 177.32(11) ?
C2 C1 C6 N2 . . . . 179.94(11) ?
N1 C1 C6 N2 . . . . -1.57(17) ?
C8 N2 C6 C5 . . . . 132.06(12) ?
C7 N2 C6 C5 . . . . -39.70(15) ?
C8 N2 C6 C1 . . . . -49.05(16) ?
C7 N2 C6 C1 . . . . 139.19(12) ?
C6 N2 C8 O2 . . . . -176.04(11) ?
C7 N2 C8 O2 . . . . -4.13(17) ?
C6 N2 C8 C9 . . . . 6.17(15) ?
C7 N2 C8 C9 . . . . 178.07(10) ?
O2 C8 C9 C12 . . . . 14.88(16) ?
N2 C8 C9 C12 . . . . -167.34(10) ?
O2 C8 C9 C10 . . . . -106.98(12) ?
N2 C8 C9 C10 . . . . 70.80(12) ?
C1 N1 C10 O1 . . . . 177.18(11) ?
C11 N1 C10 O1 . . . . 3.42(17) ?
C1 N1 C10 C9 . . . . -5.49(16) ?
C11 N1 C10 C9 . . . . -179.24(10) ?
C12 C9 C10 O1 . . . . -16.10(15) ?
C8 C9 C10 O1 . . . . 105.89(12) ?
C12 C9 C10 N1 . . . . 166.59(9) ?
C8 C9 C10 N1 . . . . -71.43(12) ?
C10 C9 C12 C13 . . . . -68.09(13) ?
C8 C9 C12 C13 . . . . 173.55(10) ?
C9 C12 C13 C14 . . . . 173.66(10) ?
C12 C13 C14 C15 . . . . -178.37(10) ?
C13 C14 C15 C16 . . . . 178.71(11) ?
C14 C15 C16 C17 . . . . 179.55(10) ?
C15 C16 C17 C18 . . . . 179.34(10) ?
C16 C17 C18 C19 . . . . -179.70(10) ?
C17 C18 C19 C20 . . . . 177.81(10) ?
C18 C19 C20 C21 . . . . 179.76(10) ?
C19 C20 C21 C22 . . . . 178.91(11) ?
C20 C21 C22 C23 . . . . 179.57(11) ?
C21 C22 C23 C24 . . . . 176.41(11) ?
C22 C23 C24 C25 . . . . 179.53(11) ?
C23 C24 C25 C26 . . . . 174.22(11) ?
C24 C25 C26 C27 . . . . 175.17(12) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656652
