#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/09/2230942.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_2230942
loop_
_publ_author_name
'Archana, R.'
'Yamuna, E.'
'Rajendra Prasad, K. J.'
'Thiruvalluvar, A.'
'Butcher, R. J.'
_publ_section_title
;
 9-Ethyl-N-(3-nitrobenzylidene)-9H-carbazol-3-amine
;
_journal_coeditor_code           YA2140
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1799
_journal_paper_doi               10.1107/S1600536811023890
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H17 N3 O2'
_chemical_formula_moiety         'C21 H17 N3 O2'
_chemical_formula_structural     'C21 H17 N3 O2'
_chemical_formula_sum            'C21 H17 N3 O2'
_chemical_formula_weight         343.38
_chemical_melting_point          352
_chemical_name_systematic
;
9-Ethyl-N-(3-nitrobenzylidene)-9H-carbazol-3-amine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.899(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1550(4)
_cell_length_b                   13.5093(7)
_cell_length_c                   16.0248(9)
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      73.4
_cell_measurement_theta_min      5.6
_cell_volume                     1713.74(16)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6983
_diffrn_reflns_theta_full        67.5
_diffrn_reflns_theta_max         73.6
_diffrn_reflns_theta_min         5.6
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            pale-orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_gt           0.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1348P)²+0.51P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.215
_refine_ls_wR_factor_ref         0.246
_reflns_number_gt                2458
_reflns_number_total             3509
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya2140.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230942
_cod_database_fobs_code          2230942
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+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
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A -0.0282(8) 0.1393(7) 0.4830(4) 0.105(3) Uani d . 1.000 . .
O O2A 0.1202(9) 0.1178(9) 0.6087(4) 0.140(4) Uani d . 1.000 . .
N N3A 0.1053(9) 0.1305(6) 0.5327(4) 0.082(3) Uani d . 1.000 . .
N N12A 0.1520(8) 0.1142(5) -0.1190(3) 0.068(2) Uani d . 1.000 . .
N N14A 0.2402(7) 0.1332(5) 0.2351(3) 0.0687(19) Uani d . 1.000 . .
C C1A 0.3254(9) 0.0611(6) 0.0235(4) 0.072(3) Uani d . 1.000 . .
C C2A 0.3430(9) 0.0681(6) 0.1102(5) 0.068(2) Uani d . 1.000 . .
C C3A 0.2341(9) 0.1275(6) 0.1455(4) 0.066(2) Uani d . 1.000 . .
C C4A 0.1066(8) 0.1804(6) 0.0897(4) 0.064(2) Uani d . 1.000 . .
C C5A 0.0895(8) 0.1752(5) 0.0019(4) 0.059(2) Uani d . 1.000 . .
C C6A -0.0291(8) 0.2176(5) -0.0709(4) 0.061(2) Uani d . 1.000 . .
C C7A -0.1635(9) 0.2809(7) -0.0821(5) 0.074(3) Uani d . 1.000 . .
C C8A -0.2614(10) 0.3017(7) -0.1638(5) 0.079(3) Uani d . 1.000 . .
C C9A -0.2195(10) 0.2607(7) -0.2351(5) 0.079(3) Uani d . 1.000 . .
C C10A -0.0813(10) 0.1994(6) -0.2275(4) 0.068(3) Uani d . 1.000 . .
C C11A 0.0148(9) 0.1772(6) -0.1449(5) 0.067(2) Uani d . 1.000 . .
C C13A 0.1988(8) 0.1136(5) -0.0308(4) 0.063(2) Uani d . 1.000 . .
C C15A 0.3788(9) 0.1236(6) 0.2892(4) 0.069(3) Uani d . 1.000 . .
C C16A 0.2434(11) 0.0668(7) -0.1766(5) 0.077(3) Uani d . 1.000 . .
C C17A 0.3884(10) 0.1283(8) -0.1880(5) 0.086(3) Uani d . 1.000 . .
C C31A 0.3893(8) 0.1261(6) 0.3828(4) 0.066(2) Uani d . 1.000 . .
C C32A 0.2451(9) 0.1300(6) 0.4137(4) 0.066(2) Uani d . 1.000 . .
C C33A 0.2603(9) 0.1313(6) 0.5004(5) 0.070(2) Uani d . 1.000 . .
C C34A 0.4152(11) 0.1297(7) 0.5583(5) 0.083(3) Uani d . 1.000 . .
C C35A 0.5585(10) 0.1295(8) 0.5269(5) 0.083(3) Uani d . 1.000 . .
C C36A 0.5457(9) 0.1265(7) 0.4407(5) 0.075(3) Uani d . 1.000 . .
O O1B 0.4490(7) 0.8842(5) 0.4146(4) 0.093(2) Uani d . 1.000 . .
O O2B 0.6022(9) 0.8772(6) 0.5430(4) 0.105(3) Uani d . 1.000 . .
N N3B 0.5850(9) 0.8824(5) 0.4656(4) 0.079(2) Uani d . 1.000 . .
N N12B 0.6177(7) 0.9094(5) -0.1890(3) 0.0683(19) Uani d . 1.000 . .
N N14B 0.7154(7) 0.8953(5) 0.1660(4) 0.068(2) Uani d . 1.000 . .
C C1B 0.7939(10) 0.9677(6) -0.0465(5) 0.076(3) Uani d . 1.000 . .
C C2B 0.8102(9) 0.9611(7) 0.0408(4) 0.070(3) Uani d . 1.000 . .
C C3B 0.7059(8) 0.8992(6) 0.0763(4) 0.063(2) Uani d . 1.000 . .
C C4B 0.5824(8) 0.8446(5) 0.0241(4) 0.061(2) Uani d . 1.000 . .
C C5B 0.5615(8) 0.8491(5) -0.0652(4) 0.060(2) Uani d . 1.000 . .
C C6B 0.4411(8) 0.8060(6) -0.1376(4) 0.066(3) Uani d . 1.000 . .
C C7B 0.3071(9) 0.7411(7) -0.1470(5) 0.072(3) Uani d . 1.000 . .
C C8B 0.2099(10) 0.7211(8) -0.2275(5) 0.084(3) Uani d . 1.000 . .
C C9B 0.2454(10) 0.7646(7) -0.3004(5) 0.083(3) Uani d . 1.000 . .
C C10B 0.3792(10) 0.8263(7) -0.2938(4) 0.078(3) Uani d . 1.000 . .
C C11B 0.4788(9) 0.8478(5) -0.2124(4) 0.063(2) Uani d . 1.000 . .
C C13B 0.6670(9) 0.9118(6) -0.0994(4) 0.065(2) Uani d . 1.000 . .
C C15B 0.8523(9) 0.9092(6) 0.2203(4) 0.069(3) Uani d . 1.000 . .
C C16B 0.7073(11) 0.9593(6) -0.2463(5) 0.076(3) Uani d . 1.000 . .
C C17B 0.8592(11) 0.9026(8) -0.2563(6) 0.093(3) Uani d . 1.000 . .
C C31B 0.8645(9) 0.9048(6) 0.3131(5) 0.067(2) Uani d . 1.000 . .
C C32B 0.7214(9) 0.8965(6) 0.3455(4) 0.068(2) Uani d . 1.000 . .
C C33B 0.7393(9) 0.8892(6) 0.4328(4) 0.069(2) Uani d . 1.000 . .
C C34B 0.8935(10) 0.8861(7) 0.4902(5) 0.077(3) Uani d . 1.000 . .
C C35B 1.0380(10) 0.8944(8) 0.4593(5) 0.082(3) Uani d . 1.000 . .
C C36B 1.0220(9) 0.9035(7) 0.3711(5) 0.075(3) Uani d . 1.000 . .
H H1A 0.39812 0.02142 0.00140 0.0854 Uiso calc R 1.000 . .
H H2A 0.42871 0.03277 0.14695 0.0816 Uiso calc R 1.000 . .
H H4A 0.03272 0.21936 0.11161 0.0771 Uiso calc R 1.000 . .
H H7A -0.18962 0.31035 -0.03446 0.0883 Uiso calc R 1.000 . .
H H8A -0.35475 0.34315 -0.17058 0.0944 Uiso calc R 1.000 . .
H H9A -0.28628 0.27474 -0.28952 0.0952 Uiso calc R 1.000 . .
H H10A -0.05286 0.17356 -0.27590 0.0819 Uiso calc R 1.000 . .
H H15A 0.47691 0.11483 0.27022 0.0823 Uiso calc R 1.000 . .
H H16A 0.16631 0.05586 -0.23212 0.0923 Uiso calc R 1.000 . .
H H16B 0.28490 0.00285 -0.15317 0.0923 Uiso calc R 1.000 . .
H H17A 0.34801 0.19211 -0.21020 0.1293 Uiso calc R 1.000 . .
H H17B 0.44259 0.09613 -0.22762 0.1293 Uiso calc R 1.000 . .
H H17C 0.46804 0.13625 -0.13358 0.1293 Uiso calc R 1.000 . .
H H32A 0.13894 0.13171 0.37583 0.0799 Uiso calc R 1.000 . .
H H34A 0.42308 0.12868 0.61717 0.0991 Uiso calc R 1.000 . .
H H35A 0.66446 0.13148 0.56485 0.1003 Uiso calc R 1.000 . .
H H36A 0.64332 0.12469 0.42032 0.0896 Uiso calc R 1.000 . .
H H1B 0.86486 1.00789 -0.06921 0.0910 Uiso calc R 1.000 . .
H H2B 0.89269 0.99862 0.07747 0.0833 Uiso calc R 1.000 . .
H H4B 0.51235 0.80448 0.04761 0.0734 Uiso calc R 1.000 . .
H H7B 0.28306 0.71125 -0.09897 0.0861 Uiso calc R 1.000 . .
H H8B 0.11890 0.67795 -0.23384 0.1009 Uiso calc R 1.000 . .
H H9B 0.17607 0.75097 -0.35428 0.0997 Uiso calc R 1.000 . .
H H10B 0.40379 0.85356 -0.34270 0.0944 Uiso calc R 1.000 . .
H H15B 0.94904 0.92260 0.20120 0.0821 Uiso calc R 1.000 . .
H H16C 0.74254 1.02441 -0.22340 0.0911 Uiso calc R 1.000 . .
H H16D 0.63074 0.96791 -0.30229 0.0911 Uiso calc R 1.000 . .
H H17D 0.94256 0.90199 -0.20260 0.1391 Uiso calc R 1.000 . .
H H17E 0.90551 0.93350 -0.29948 0.1391 Uiso calc R 1.000 . .
H H17F 0.82695 0.83581 -0.27327 0.1391 Uiso calc R 1.000 . .
H H32B 0.61443 0.89588 0.30842 0.0811 Uiso calc R 1.000 . .
H H34B 0.90132 0.87866 0.54867 0.0927 Uiso calc R 1.000 . .
H H35B 1.14430 0.89386 0.49703 0.0978 Uiso calc R 1.000 . .
H H36B 1.11889 0.90875 0.35045 0.0896 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
C C 0.0181 0.0091 ' 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 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' 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
O1A N3A O2A . . . 122.9(8) no
O1A N3A C33A . . . 119.2(6) no
O2A N3A C33A . . . 117.9(7) no
C11A N12A C13A . . . 108.4(6) no
C11A N12A C16A . . . 125.1(6) no
C13A N12A C16A . . . 126.0(6) no
C3A N14A C15A . . . 119.8(6) no
O1B N3B C33B . . . 118.6(6) no
O2B N3B C33B . . . 117.8(7) no
O1B N3B O2B . . . 123.5(8) no
C11B N12B C13B . . . 107.9(6) no
C13B N12B C16B . . . 124.7(6) no
C11B N12B C16B . . . 127.3(5) no
C3B N14B C15B . . . 121.3(6) no
C2A C1A C13A . . . 119.2(7) no
C1A C2A C3A . . . 121.6(7) no
N14A C3A C2A . . . 124.1(7) no
N14A C3A C4A . . . 117.3(6) no
C2A C3A C4A . . . 118.6(6) no
C3A C4A C5A . . . 120.3(6) no
C4A C5A C6A . . . 133.4(6) no
C4A C5A C13A . . . 119.4(6) no
C6A C5A C13A . . . 107.1(5) no
C7A C6A C11A . . . 118.9(6) no
C5A C6A C11A . . . 105.5(6) no
C5A C6A C7A . . . 135.6(6) no
C6A C7A C8A . . . 120.8(7) no
C7A C8A C9A . . . 119.8(8) no
C8A C9A C10A . . . 121.7(7) no
C9A C10A C11A . . . 118.2(7) no
N12A C11A C6A . . . 109.4(6) no
N12A C11A C10A . . . 130.0(7) no
C6A C11A C10A . . . 120.6(7) no
N12A C13A C1A . . . 129.4(6) no
N12A C13A C5A . . . 109.6(6) no
C1A C13A C5A . . . 121.0(6) no
N14A C15A C31A . . . 121.4(6) no
N12A C16A C17A . . . 111.8(7) no
C15A C31A C36A . . . 119.9(6) no
C15A C31A C32A . . . 121.1(6) no
C32A C31A C36A . . . 119.1(6) no
C31A C32A C33A . . . 119.2(7) no
C32A C33A C34A . . . 122.0(7) no
N3A C33A C32A . . . 118.7(7) no
N3A C33A C34A . . . 119.2(7) no
C33A C34A C35A . . . 118.4(7) no
C34A C35A C36A . . . 120.4(7) no
C31A C36A C35A . . . 120.9(7) no
C2A C1A H1A . . . 120.00 no
C13A C1A H1A . . . 120.00 no
C1A C2A H2A . . . 119.00 no
C3A C2A H2A . . . 119.00 no
C5A C4A H4A . . . 120.00 no
C3A C4A H4A . . . 120.00 no
C6A C7A H7A . . . 120.00 no
C8A C7A H7A . . . 120.00 no
C9A C8A H8A . . . 120.00 no
C7A C8A H8A . . . 120.00 no
C8A C9A H9A . . . 119.00 no
C10A C9A H9A . . . 119.00 no
C9A C10A H10A . . . 121.00 no
C11A C10A H10A . . . 121.00 no
N14A C15A H15A . . . 119.00 no
C31A C15A H15A . . . 119.00 no
N12A C16A H16A . . . 109.00 no
N12A C16A H16B . . . 109.00 no
C17A C16A H16A . . . 109.00 no
C17A C16A H16B . . . 109.00 no
H16A C16A H16B . . . 108.00 no
H17B C17A H17C . . . 109.00 no
C16A C17A H17A . . . 110.00 no
C16A C17A H17B . . . 109.00 no
C16A C17A H17C . . . 110.00 no
H17A C17A H17B . . . 109.00 no
H17A C17A H17C . . . 109.00 no
C31A C32A H32A . . . 120.00 no
C33A C32A H32A . . . 120.00 no
C33A C34A H34A . . . 121.00 no
C35A C34A H34A . . . 121.00 no
C34A C35A H35A . . . 120.00 no
C36A C35A H35A . . . 120.00 no
C31A C36A H36A . . . 120.00 no
C35A C36A H36A . . . 120.00 no
C2B C1B C13B . . . 117.4(7) no
C1B C2B C3B . . . 122.0(7) no
N14B C3B C2B . . . 122.7(6) no
N14B C3B C4B . . . 117.0(6) no
C2B C3B C4B . . . 120.2(6) no
C3B C4B C5B . . . 119.6(6) no
C4B C5B C6B . . . 133.9(6) no
C4B C5B C13B . . . 119.2(6) no
C6B C5B C13B . . . 106.8(6) no
C5B C6B C7B . . . 135.1(6) no
C5B C6B C11B . . . 105.8(6) no
C7B C6B C11B . . . 119.0(6) no
C6B C7B C8B . . . 119.5(7) no
C7B C8B C9B . . . 121.0(8) no
C8B C9B C10B . . . 121.1(7) no
C9B C10B C11B . . . 118.6(7) no
N12B C11B C6B . . . 109.8(5) no
N12B C11B C10B . . . 129.5(6) no
C6B C11B C10B . . . 120.7(7) no
N12B C13B C1B . . . 128.9(7) no
N12B C13B C5B . . . 109.5(6) no
C1B C13B C5B . . . 121.6(6) no
N14B C15B C31B . . . 122.0(7) no
N12B C16B C17B . . . 112.4(7) no
C15B C31B C32B . . . 121.5(7) no
C15B C31B C36B . . . 120.3(7) no
C32B C31B C36B . . . 118.1(7) no
C31B C32B C33B . . . 119.5(7) no
N3B C33B C32B . . . 118.4(6) no
N3B C33B C34B . . . 118.8(6) no
C32B C33B C34B . . . 122.8(7) no
C33B C34B C35B . . . 118.7(7) no
C34B C35B C36B . . . 119.2(7) no
C31B C36B C35B . . . 121.6(7) no
C2B C1B H1B . . . 121.00 no
C13B C1B H1B . . . 121.00 no
C1B C2B H2B . . . 119.00 no
C3B C2B H2B . . . 119.00 no
C3B C4B H4B . . . 120.00 no
C5B C4B H4B . . . 120.00 no
C6B C7B H7B . . . 120.00 no
C8B C7B H7B . . . 120.00 no
C7B C8B H8B . . . 120.00 no
C9B C8B H8B . . . 119.00 no
C8B C9B H9B . . . 119.00 no
C10B C9B H9B . . . 119.00 no
C9B C10B H10B . . . 121.00 no
C11B C10B H10B . . . 121.00 no
N14B C15B H15B . . . 119.00 no
C31B C15B H15B . . . 119.00 no
N12B C16B H16C . . . 109.00 no
N12B C16B H16D . . . 109.00 no
C17B C16B H16C . . . 109.00 no
C17B C16B H16D . . . 109.00 no
H16C C16B H16D . . . 108.00 no
C16B C17B H17D . . . 110.00 no
C16B C17B H17E . . . 109.00 no
C16B C17B H17F . . . 109.00 no
H17D C17B H17E . . . 109.00 no
H17D C17B H17F . . . 109.00 no
H17E C17B H17F . . . 109.00 no
C31B C32B H32B . . . 120.00 no
C33B C32B H32B . . . 120.00 no
C33B C34B H34B . . . 121.00 no
C35B C34B H34B . . . 121.00 no
C34B C35B H35B . . . 120.00 no
C36B C35B H35B . . . 120.00 no
C31B C36B H36B . . . 119.00 no
C35B C36B H36B . . . 119.00 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
O1A N3A . . 1.190(10) no
O2A N3A . . 1.207(9) no
O1B N3B . . 1.210(9) no
O2B N3B . . 1.216(9) no
N3A C33A . . 1.477(11) no
N12A C13A . . 1.373(8) no
N12A C11A . . 1.388(10) no
N12A C16A . . 1.466(11) no
N14A C15A . . 1.255(9) no
N14A C3A . . 1.427(8) no
N3B C33B . . 1.479(10) no
N12B C11B . . 1.383(9) no
N12B C13B . . 1.395(8) no
N12B C16B . . 1.468(10) no
N14B C3B . . 1.422(9) no
N14B C15B . . 1.254(9) no
C1A C13A . . 1.376(10) no
C1A C2A . . 1.365(10) no
C2A C3A . . 1.412(11) no
C3A C4A . . 1.395(10) no
C4A C5A . . 1.382(9) no
C5A C6A . . 1.443(9) no
C5A C13A . . 1.409(9) no
C6A C7A . . 1.368(11) no
C6A C11A . . 1.427(10) no
C7A C8A . . 1.389(11) no
C8A C9A . . 1.384(12) no
C9A C10A . . 1.380(12) no
C10A C11A . . 1.399(10) no
C15A C31A . . 1.482(9) no
C16A C17A . . 1.492(13) no
C31A C36A . . 1.385(10) no
C31A C32A . . 1.382(10) no
C32A C33A . . 1.365(10) no
C33A C34A . . 1.376(12) no
C34A C35A . . 1.379(12) no
C35A C36A . . 1.361(11) no
C1A H1A . . 0.9300 no
C2A H2A . . 0.9300 no
C4A H4A . . 0.9300 no
C7A H7A . . 0.9300 no
C8A H8A . . 0.9300 no
C9A H9A . . 0.9300 no
C10A H10A . . 0.9300 no
C15A H15A . . 0.9300 no
C16A H16A . . 0.9700 no
C16A H16B . . 0.9700 no
C17A H17B . . 0.9600 no
C17A H17C . . 0.9600 no
C17A H17A . . 0.9600 no
C32A H32A . . 0.9300 no
C34A H34A . . 0.9300 no
C35A H35A . . 0.9300 no
C36A H36A . . 0.9300 no
C1B C2B . . 1.376(10) no
C1B C13B . . 1.392(11) no
C2B C3B . . 1.407(11) no
C3B C4B . . 1.361(10) no
C4B C5B . . 1.401(9) no
C5B C6B . . 1.450(9) no
C5B C13B . . 1.409(10) no
C6B C7B . . 1.381(11) no
C6B C11B . . 1.424(9) no
C7B C8B . . 1.369(11) no
C8B C9B . . 1.399(12) no
C9B C10B . . 1.357(12) no
C10B C11B . . 1.392(9) no
C15B C31B . . 1.468(10) no
C16B C17B . . 1.497(13) no
C31B C32B . . 1.391(11) no
C31B C36B . . 1.393(11) no
C32B C33B . . 1.375(9) no
C33B C34B . . 1.369(11) no
C34B C35B . . 1.388(12) no
C35B C36B . . 1.393(11) no
C1B H1B . . 0.9300 no
C2B H2B . . 0.9300 no
C4B H4B . . 0.9300 no
C7B H7B . . 0.9300 no
C8B H8B . . 0.9300 no
C9B H9B . . 0.9300 no
C10B H10B . . 0.9300 no
C15B H15B . . 0.9300 no
C16B H16C . . 0.9700 no
C16B H16D . . 0.9700 no
C17B H17D . . 0.9600 no
C17B H17E . . 0.9600 no
C17B H17F . . 0.9600 no
C32B H32B . . 0.9300 no
C34B H34B . . 0.9300 no
C35B H35B . . 0.9300 no
C36B H36B . . 0.9300 no
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
O1A N3A C33A C32A . . . . -7.9(13) no
O1A N3A C33A C34A . . . . 174.5(9) no
O2A N3A C33A C32A . . . . 169.9(10) no
O2A N3A C33A C34A . . . . -7.8(13) no
C13A N12A C11A C6A . . . . -0.6(8) no
C13A N12A C11A C10A . . . . -177.3(8) no
C16A N12A C11A C6A . . . . -173.6(7) no
C16A N12A C11A C10A . . . . 9.8(13) no
C11A N12A C13A C1A . . . . 178.7(8) no
C11A N12A C13A C5A . . . . 1.2(8) no
C16A N12A C13A C1A . . . . -8.5(13) no
C16A N12A C13A C5A . . . . 174.0(7) no
C11A N12A C16A C17A . . . . 91.1(9) no
C13A N12A C16A C17A . . . . -80.7(10) no
C15A N14A C3A C2A . . . . 32.0(12) no
C15A N14A C3A C4A . . . . -151.4(8) no
C3A N14A C15A C31A . . . . -178.2(7) no
O1B N3B C33B C34B . . . . -179.3(8) no
O2B N3B C33B C32B . . . . -179.1(8) no
O1B N3B C33B C32B . . . . -0.5(11) no
O2B N3B C33B C34B . . . . 2.1(12) no
C16B N12B C11B C6B . . . . 173.7(7) no
C16B N12B C11B C10B . . . . -7.8(13) no
C11B N12B C16B C17B . . . . -96.0(9) no
C13B N12B C16B C17B . . . . 79.7(9) no
C16B N12B C13B C1B . . . . 7.6(13) no
C11B N12B C13B C1B . . . . -176.0(8) no
C11B N12B C13B C5B . . . . 1.6(8) no
C13B N12B C11B C10B . . . . 176.0(8) no
C16B N12B C13B C5B . . . . -174.8(7) no
C13B N12B C11B C6B . . . . -2.6(8) no
C15B N14B C3B C2B . . . . -31.6(12) no
C3B N14B C15B C31B . . . . -179.6(7) no
C15B N14B C3B C4B . . . . 152.6(8) no
C2A C1A C13A N12A . . . . -176.3(7) no
C13A C1A C2A C3A . . . . 0.3(12) no
C2A C1A C13A C5A . . . . 0.9(11) no
C1A C2A C3A C4A . . . . -0.4(12) no
C1A C2A C3A N14A . . . . 176.2(7) no
N14A C3A C4A C5A . . . . -177.6(7) no
C2A C3A C4A C5A . . . . -0.7(11) no
C3A C4A C5A C13A . . . . 1.9(11) no
C3A C4A C5A C6A . . . . 177.9(7) no
C4A C5A C6A C11A . . . . -175.5(8) no
C13A C5A C6A C7A . . . . 179.5(9) no
C13A C5A C6A C11A . . . . 0.8(8) no
C4A C5A C13A N12A . . . . 175.7(6) no
C4A C5A C13A C1A . . . . -2.1(10) no
C6A C5A C13A N12A . . . . -1.3(8) no
C6A C5A C13A C1A . . . . -179.0(7) no
C4A C5A C6A C7A . . . . 3.1(15) no
C11A C6A C7A C8A . . . . 3.3(12) no
C5A C6A C11A N12A . . . . -0.2(8) no
C5A C6A C11A C10A . . . . 176.9(7) no
C7A C6A C11A N12A . . . . -179.1(7) no
C7A C6A C11A C10A . . . . -2.1(11) no
C5A C6A C7A C8A . . . . -175.2(8) no
C6A C7A C8A C9A . . . . -2.2(13) no
C7A C8A C9A C10A . . . . -0.3(14) no
C8A C9A C10A C11A . . . . 1.6(13) no
C9A C10A C11A N12A . . . . 175.9(8) no
C9A C10A C11A C6A . . . . -0.4(12) no
N14A C15A C31A C36A . . . . -172.7(8) no
N14A C15A C31A C32A . . . . 6.0(12) no
C15A C31A C36A C35A . . . . 179.5(9) no
C15A C31A C32A C33A . . . . 179.4(8) no
C36A C31A C32A C33A . . . . -1.9(12) no
C32A C31A C36A C35A . . . . 0.8(14) no
C31A C32A C33A C34A . . . . 0.6(13) no
C31A C32A C33A N3A . . . . -177.0(7) no
N3A C33A C34A C35A . . . . 179.4(8) no
C32A C33A C34A C35A . . . . 1.8(14) no
C33A C34A C35A C36A . . . . -2.9(15) no
C34A C35A C36A C31A . . . . 1.6(15) no
C13B C1B C2B C3B . . . . 1.2(12) no
C2B C1B C13B N12B . . . . 175.9(8) no
C2B C1B C13B C5B . . . . -1.4(12) no
C1B C2B C3B N14B . . . . -176.7(8) no
C1B C2B C3B C4B . . . . -1.1(12) no
N14B C3B C4B C5B . . . . 177.0(6) no
C2B C3B C4B C5B . . . . 1.1(11) no
C3B C4B C5B C6B . . . . -176.4(8) no
C3B C4B C5B C13B . . . . -1.3(10) no
C4B C5B C6B C7B . . . . -3.7(15) no
C4B C5B C6B C11B . . . . 174.1(7) no
C13B C5B C6B C7B . . . . -179.3(9) no
C13B C5B C6B C11B . . . . -1.5(8) no
C4B C5B C13B N12B . . . . -176.4(6) no
C4B C5B C13B C1B . . . . 1.4(11) no
C6B C5B C13B N12B . . . . 0.0(8) no
C6B C5B C13B C1B . . . . 177.8(7) no
C5B C6B C7B C8B . . . . 175.2(9) no
C11B C6B C7B C8B . . . . -2.3(12) no
C5B C6B C11B N12B . . . . 2.5(8) no
C5B C6B C11B C10B . . . . -176.2(7) no
C7B C6B C11B N12B . . . . -179.3(7) no
C7B C6B C11B C10B . . . . 2.0(11) no
C6B C7B C8B C9B . . . . 0.7(14) no
C7B C8B C9B C10B . . . . 1.4(15) no
C8B C9B C10B C11B . . . . -1.7(14) no
C9B C10B C11B N12B . . . . -178.4(8) no
C9B C10B C11B C6B . . . . 0.0(12) no
N14B C15B C31B C32B . . . . -7.7(13) no
N14B C15B C31B C36B . . . . 168.9(8) no
C15B C31B C32B C33B . . . . 177.8(8) no
C36B C31B C32B C33B . . . . 1.2(12) no
C15B C31B C36B C35B . . . . -176.8(9) no
C32B C31B C36B C35B . . . . -0.1(13) no
C31B C32B C33B N3B . . . . 178.8(7) no
C31B C32B C33B C34B . . . . -2.4(13) no
N3B C33B C34B C35B . . . . -178.8(8) no
C32B C33B C34B C35B . . . . 2.5(14) no
C33B C34B C35B C36B . . . . -1.3(15) no
C34B C35B C36B C31B . . . . 0.2(15) no
