#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/54/2225491.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_2225491
loop_
_publ_author_name
'Akkurt, Mehmet'
'Çelik, Ísmail'
'Cihan, Gökçe'
'Çapan, Gültaze'
'Büyükgüngör, Orhan'
_publ_section_title
;
 5-Fluoro-N'-[(E)-4-methoxybenzylidene]-3-phenyl-1H-indole-2-carbohydrazide
;
_journal_coeditor_code           CV2701
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o830
_journal_paper_doi               10.1107/S1600536810009098
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H18 F N3 O2'
_chemical_formula_moiety         'C23 H18 F N3 O2'
_chemical_formula_sum            'C23 H18 F N3 O2'
_chemical_formula_weight         387.40
_chemical_name_systematic
;
5-Fluoro-N'-[(E)-4-methoxybenzylidene]-3-phenyl-
1H-indole-2-carbohydrazide
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 127.686(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5709(11)
_cell_length_b                   5.1546(2)
_cell_length_c                   24.3584(14)
_cell_measurement_reflns_used    8633
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      1.81
_cell_volume                     1944.62(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23274
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.125
_refine_ls_extinction_coef       0.0123(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0375
_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)+(0.0532P)²]         where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2900
_reflns_number_total             4053
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2701.cif
_cod_data_source_block           I
_cod_original_cell_volume        1944.63(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225491
_cod_database_fobs_code          2225491
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+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
F F1 0.96473(6) 0.3955(3) 0.67120(6) 0.1153(5) Uani . . 1.000
O O1 0.46022(6) 0.08712(18) 0.41796(5) 0.0624(3) Uani . . 1.000
O O2 -0.00747(7) 0.7292(3) 0.05087(6) 0.0898(4) Uani . . 1.000
N N1 0.62743(7) 0.1715(2) 0.53758(5) 0.0565(4) Uani . . 1.000
N N2 0.45250(7) 0.5105(2) 0.38898(6) 0.0532(4) Uani . . 1.000
N N3 0.36665(7) 0.4917(2) 0.33221(6) 0.0553(4) Uani . . 1.000
C C1 0.71455(9) 0.2113(3) 0.57970(7) 0.0560(4) Uani . . 1.000
C C2 0.77885(11) 0.0917(3) 0.64212(8) 0.0747(6) Uani . . 1.000
C C3 0.86269(11) 0.1589(4) 0.67208(8) 0.0867(7) Uani . . 1.000
C C4 0.87981(9) 0.3381(4) 0.63954(8) 0.0778(6) Uani . . 1.000
C C5 0.81907(9) 0.4567(3) 0.57871(7) 0.0637(5) Uani . . 1.000
C C6 0.73246(8) 0.3953(3) 0.54742(6) 0.0505(4) Uani . . 1.000
C C7 0.65172(8) 0.4668(2) 0.48304(6) 0.0464(4) Uani . . 1.000
C C8 0.58921(8) 0.3256(2) 0.47996(6) 0.0480(4) Uani . . 1.000
C C9 0.64238(8) 0.6238(2) 0.42835(6) 0.0465(4) Uani . . 1.000
C C10 0.69245(9) 0.8454(2) 0.44513(8) 0.0567(4) Uani . . 1.000
C C11 0.68968(10) 0.9792(3) 0.39482(10) 0.0702(6) Uani . . 1.000
C C12 0.63650(11) 0.8975(3) 0.32699(10) 0.0775(7) Uani . . 1.000
C C13 0.58566(10) 0.6816(3) 0.30908(8) 0.0686(5) Uani . . 1.000
C C14 0.58882(8) 0.5452(3) 0.35932(7) 0.0544(4) Uani . . 1.000
C C15 0.49563(8) 0.2983(3) 0.42673(6) 0.0493(4) Uani . . 1.000
C C16 0.33397(9) 0.6934(3) 0.29425(7) 0.0565(5) Uani . . 1.000
C C17 0.24446(8) 0.6999(3) 0.23225(7) 0.0546(4) Uani . . 1.000
C C18 0.21612(10) 0.8892(3) 0.18233(9) 0.0710(6) Uani . . 1.000
C C19 0.13225(11) 0.8934(3) 0.12238(9) 0.0781(6) Uani . . 1.000
C C20 0.07431(9) 0.7099(3) 0.11180(8) 0.0672(5) Uani . . 1.000
C C21 0.10054(10) 0.5219(3) 0.16103(8) 0.0712(5) Uani . . 1.000
C C22 0.18461(9) 0.5177(3) 0.22030(8) 0.0665(5) Uani . . 1.000
C C23 -0.06706(11) 0.5297(4) 0.03519(11) 0.0994(8) Uani . . 1.000
H H1 0.60070 0.06620 0.54590 0.0680 Uiso calc R 1.000
H H2 0.76550 -0.02890 0.66270 0.0900 Uiso calc R 1.000
H H2A 0.47840 0.65790 0.40020 0.0640 Uiso calc R 1.000
H H3 0.90770 0.08460 0.71400 0.1040 Uiso calc R 1.000
H H5 0.83390 0.57360 0.55850 0.0760 Uiso calc R 1.000
H H10 0.72810 0.90370 0.49080 0.0680 Uiso calc R 1.000
H H11 0.72400 1.12550 0.40680 0.0840 Uiso calc R 1.000
H H12 0.63490 0.98820 0.29320 0.0930 Uiso calc R 1.000
H H13 0.54910 0.62740 0.26310 0.0820 Uiso calc R 1.000
H H14 0.55460 0.39840 0.34680 0.0650 Uiso calc R 1.000
H H16 0.36820 0.84010 0.30650 0.0680 Uiso calc R 1.000
H H18 0.25450 1.01630 0.18940 0.0850 Uiso calc R 1.000
H H19 0.11480 1.02040 0.08910 0.0940 Uiso calc R 1.000
H H21 0.06150 0.39790 0.15420 0.0850 Uiso calc R 1.000
H H22 0.20180 0.38940 0.25320 0.0800 Uiso calc R 1.000
H H23A -0.04400 0.36500 0.03540 0.1490 Uiso calc R 1.000
H H23B -0.12070 0.56020 -0.00980 0.1490 Uiso calc R 1.000
H H23C -0.07670 0.52920 0.06940 0.1490 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'
F F 0.0171 0.0103 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0470
0 0 -1 0.0240
0 3 1 0.1230
9 2 4 0.3870
-8 -1 -3 0.4600
0 1 3 0.0640
-1 -1 0 0.4310
0 -1 4 0.0420
0 -2 1 0.1180
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
C20 O2 C23 . . . 117.57(15) no
C1 N1 C8 . . . 109.37(13) no
N3 N2 C15 . . . 119.95(11) no
N2 N3 C16 . . . 115.70(13) no
C8 N1 H1 . . . 125.00 no
C1 N1 H1 . . . 125.00 no
N3 N2 H2A . . . 120.00 no
C15 N2 H2A . . . 120.00 no
N1 C1 C2 . . . 129.38(17) no
N1 C1 C6 . . . 107.75(12) no
C2 C1 C6 . . . 122.80(18) no
C1 C2 C3 . . . 117.27(18) no
C2 C3 C4 . . . 119.55(16) no
F1 C4 C5 . . . 118.06(18) no
C3 C4 C5 . . . 124.78(19) no
F1 C4 C3 . . . 117.16(16) no
C4 C5 C6 . . . 116.96(16) no
C5 C6 C7 . . . 133.76(14) no
C1 C6 C5 . . . 118.62(13) no
C1 C6 C7 . . . 107.44(14) no
C8 C7 C9 . . . 128.53(12) no
C6 C7 C9 . . . 125.07(15) no
C6 C7 C8 . . . 105.66(11) no
N1 C8 C15 . . . 117.04(13) no
C7 C8 C15 . . . 133.02(11) no
N1 C8 C7 . . . 109.76(13) no
C7 C9 C10 . . . 120.62(11) no
C7 C9 C14 . . . 121.26(12) no
C10 C9 C14 . . . 117.93(13) no
C9 C10 C11 . . . 120.73(14) no
C10 C11 C12 . . . 120.33(17) no
C11 C12 C13 . . . 119.95(18) no
C12 C13 C14 . . . 120.00(15) no
C9 C14 C13 . . . 121.05(15) no
N2 C15 C8 . . . 116.70(13) no
O1 C15 N2 . . . 123.16(14) no
O1 C15 C8 . . . 120.14(13) no
N3 C16 C17 . . . 121.61(15) no
C16 C17 C22 . . . 121.94(14) no
C18 C17 C22 . . . 117.39(15) no
C16 C17 C18 . . . 120.67(16) no
C17 C18 C19 . . . 121.38(18) no
C18 C19 C20 . . . 119.99(16) no
O2 C20 C19 . . . 115.94(15) no
C19 C20 C21 . . . 119.76(17) no
O2 C20 C21 . . . 124.30(17) no
C20 C21 C22 . . . 119.78(18) no
C17 C22 C21 . . . 121.69(15) no
C1 C2 H2 . . . 121.00 no
C3 C2 H2 . . . 121.00 no
C2 C3 H3 . . . 120.00 no
C4 C3 H3 . . . 120.00 no
C4 C5 H5 . . . 122.00 no
C6 C5 H5 . . . 121.00 no
C9 C10 H10 . . . 120.00 no
C11 C10 H10 . . . 120.00 no
C10 C11 H11 . . . 120.00 no
C12 C11 H11 . . . 120.00 no
C11 C12 H12 . . . 120.00 no
C13 C12 H12 . . . 120.00 no
C12 C13 H13 . . . 120.00 no
C14 C13 H13 . . . 120.00 no
C9 C14 H14 . . . 120.00 no
C13 C14 H14 . . . 119.00 no
N3 C16 H16 . . . 119.00 no
C17 C16 H16 . . . 119.00 no
C17 C18 H18 . . . 119.00 no
C19 C18 H18 . . . 119.00 no
C18 C19 H19 . . . 120.00 no
C20 C19 H19 . . . 120.00 no
C20 C21 H21 . . . 120.00 no
C22 C21 H21 . . . 120.00 no
C17 C22 H22 . . . 119.00 no
C21 C22 H22 . . . 119.00 no
O2 C23 H23A . . . 109.00 no
O2 C23 H23B . . . 109.00 no
O2 C23 H23C . . . 109.00 no
H23A C23 H23B . . . 109.00 no
H23A C23 H23C . . . 110.00 no
H23B C23 H23C . . . 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
F1 C4 . . 1.370(2) no
O1 C15 . . 1.2369(19) no
O2 C20 . . 1.367(2) no
O2 C23 . . 1.421(3) no
N1 C1 . . 1.365(2) no
N1 C8 . . 1.3699(15) no
N2 N3 . . 1.3798(19) no
N2 C15 . . 1.3437(18) no
N3 C16 . . 1.2735(18) no
N1 H1 . . 0.8600 no
N2 H2A . . 0.8600 no
C1 C2 . . 1.391(2) no
C1 C6 . . 1.406(2) no
C2 C3 . . 1.371(3) no
C3 C4 . . 1.385(3) no
C4 C5 . . 1.352(2) no
C5 C6 . . 1.405(3) no
C6 C7 . . 1.4360(19) no
C7 C8 . . 1.386(2) no
C7 C9 . . 1.4715(18) no
C8 C15 . . 1.467(2) no
C9 C14 . . 1.3911(18) no
C9 C10 . . 1.3937(19) no
C10 C11 . . 1.378(3) no
C11 C12 . . 1.374(3) no
C12 C13 . . 1.374(3) no
C13 C14 . . 1.380(2) no
C16 C17 . . 1.455(2) no
C17 C22 . . 1.386(3) no
C17 C18 . . 1.383(2) no
C18 C19 . . 1.377(3) no
C19 C20 . . 1.375(3) no
C20 C21 . . 1.374(2) no
C21 C22 . . 1.374(3) no
C2 H2 . . 0.9300 no
C3 H3 . . 0.9300 no
C5 H5 . . 0.9300 no
C10 H10 . . 0.9300 no
C11 H11 . . 0.9300 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9300 no
C14 H14 . . 0.9300 no
C16 H16 . . 0.9300 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
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
F1 H3 2.5400 . 2_756 no
F1 H21 2.6500 . 4_655 no
O1 N1 2.7803(16) . . no
O1 N2 3.0373(14) . 1_545 no
O1 N3 2.7182(15) . . no
O1 C16 3.1939(18) . 1_545 no
O1 N1 2.8573(19) . 3_656 no
O1 H2A 2.3200 . 1_545 no
O1 H16 2.5000 . 1_545 no
O1 H1 2.6100 . . no
O1 H1 2.0300 . 3_656 no
O2 H23A 2.8700 . 3_565 no
N1 O1 2.7803(16) . . no
N1 O1 2.8573(19) . 3_656 no
N2 O1 3.0373(14) . 1_565 no
N2 C9 3.273(2) . . no
N2 C14 3.167(2) . . no
N3 O1 2.7182(15) . . no
N2 H14 2.8100 . . no
N3 H22 2.6100 . . no
C1 C10 3.572(2) . 1_545 no
C2 C22 3.587(2) . 3_666 no
C2 C16 3.562(3) . 3_666 no
C2 C17 3.526(3) . 3_666 no
C5 C10 3.299(2) . . no
C6 C10 3.5313(19) . 1_545 no
C7 C10 3.5564(17) . 1_545 no
C9 N2 3.273(2) . . no
C10 C7 3.5564(17) . 1_565 no
C10 C6 3.5313(19) . 1_565 no
C10 C5 3.299(2) . . no
C10 C1 3.572(2) . 1_565 no
C11 C14 3.327(2) . 1_565 no
C14 N2 3.167(2) . . no
C14 C15 3.362(2) . . no
C14 C11 3.327(2) . 1_545 no
C15 C14 3.362(2) . . no
C16 C2 3.562(3) . 3_666 no
C16 O1 3.1939(18) . 1_565 no
C17 C2 3.526(3) . 3_666 no
C18 C22 3.525(2) . 1_565 no
C19 C21 3.533(2) . 1_565 no
C21 C19 3.533(2) . 1_545 no
C22 C18 3.525(2) . 1_545 no
C22 C2 3.587(2) . 3_666 no
C1 H10 2.8200 . 1_545 no
C4 H23C 3.0000 . 4_655 no
C5 H10 2.9000 . . no
C6 H10 2.8600 . 1_545 no
C6 H10 2.9400 . . no
C7 H2A 2.8600 . . no
C8 H14 2.9000 . . no
C9 H2A 2.8500 . . no
C10 H5 2.8100 . . no
C11 H23B 2.9400 . 4_665 no
C11 H14 3.0400 . 1_565 no
C14 H2A 2.9400 . . no
C14 H11 3.0500 . 1_545 no
C15 H1 3.0100 . 3_656 no
C15 H14 2.8500 . . no
C16 H12 2.7600 . 2_645 no
C17 H12 2.9900 . 2_645 no
C21 H23C 2.7500 . . no
C21 H23A 2.7300 . . no
C23 H21 2.5100 . . no
C23 H5 3.1000 . 4_464 no
H1 O1 2.6100 . . no
H1 O1 2.0300 . 3_656 no
H1 C15 3.0100 . 3_656 no
H2 H22 2.5400 . 3_656 no
H2A O1 2.3200 . 1_565 no
H2A C7 2.8600 . . no
H2A C9 2.8500 . . no
H2A C14 2.9400 . . no
H2A H16 2.1700 . . no
H3 F1 2.5400 . 2_746 no
H5 C10 2.8100 . . no
H5 H10 2.3900 . . no
H5 C23 3.1000 . 4_665 no
H5 H23C 2.6000 . 4_665 no
H10 C1 2.8200 . 1_565 no
H10 C5 2.9000 . . no
H10 C6 2.9400 . . no
H10 C6 2.8600 . 1_565 no
H10 H5 2.3900 . . no
H11 C14 3.0500 . 1_565 no
H11 H23B 2.5900 . 4_665 no
H12 C16 2.7600 . 2_655 no
H12 C17 2.9900 . 2_655 no
H13 H14 2.5700 . 2_655 no
H14 N2 2.8100 . . no
H14 C8 2.9000 . . no
H14 C11 3.0400 . 1_545 no
H14 C15 2.8500 . . no
H14 H13 2.5700 . 2_645 no
H16 O1 2.5000 . 1_565 no
H16 H2A 2.1700 . . no
H16 H18 2.4800 . . no
H18 H16 2.4800 . . no
H21 C23 2.5100 . . no
H21 H23A 2.3200 . . no
H21 H23C 2.2800 . . no
H21 F1 2.6500 . 4_454 no
H22 N3 2.6100 . . no
H22 H2 2.5400 . 3_656 no
H23A C21 2.7300 . . no
H23A H21 2.3200 . . no
H23A O2 2.8700 . 3_565 no
H23B C11 2.9400 . 4_464 no
H23B H11 2.5900 . 4_464 no
H23C C21 2.7500 . . no
H23C H21 2.2800 . . no
H23C C4 3.0000 . 4_454 no
H23C H5 2.6000 . 4_464 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
N1 H1 O1 3_656 0.86 2.03 2.8573(19) 162 yes
N2 H2A O1 1_565 0.86 2.32 3.0373(14) 141 yes
C3 H3 F1 2_746 0.93 2.54 3.473(2) 177 yes
C16 H16 O1 1_565 0.93 2.50 3.1939(18) 131 yes
C10 H10 Cg1 1_565 0.93 2.85 3.3736(17) 117 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
C23 O2 C20 C19 . . . . 174.44(18) no
C23 O2 C20 C21 . . . . -5.2(3) no
C1 N1 C8 C15 . . . . 176.77(13) no
C1 N1 C8 C7 . . . . 1.04(16) no
C8 N1 C1 C2 . . . . -177.67(17) no
C8 N1 C1 C6 . . . . -0.58(17) no
N3 N2 C15 O1 . . . . -7.9(2) no
C15 N2 N3 C16 . . . . -171.16(16) no
N3 N2 C15 C8 . . . . 171.54(14) no
N2 N3 C16 C17 . . . . 179.22(15) no
N1 C1 C2 C3 . . . . 176.36(17) no
N1 C1 C6 C7 . . . . -0.07(18) no
N1 C1 C6 C5 . . . . -175.83(14) no
C2 C1 C6 C7 . . . . 177.25(15) no
C6 C1 C2 C3 . . . . -0.3(3) no
C2 C1 C6 C5 . . . . 1.5(2) no
C1 C2 C3 C4 . . . . -0.4(3) no
C2 C3 C4 F1 . . . . -179.10(17) no
C2 C3 C4 C5 . . . . 0.0(3) no
C3 C4 C5 C6 . . . . 1.2(3) no
F1 C4 C5 C6 . . . . -179.77(15) no
C4 C5 C6 C1 . . . . -1.8(2) no
C4 C5 C6 C7 . . . . -176.23(17) no
C5 C6 C7 C8 . . . . 175.53(17) no
C5 C6 C7 C9 . . . . 4.7(3) no
C1 C6 C7 C9 . . . . -170.19(12) no
C1 C6 C7 C8 . . . . 0.68(16) no
C6 C7 C9 C14 . . . . 131.12(17) no
C6 C7 C8 C15 . . . . -175.85(15) no
C8 C7 C9 C10 . . . . 147.59(16) no
C6 C7 C8 N1 . . . . -1.05(15) no
C9 C7 C8 C15 . . . . -5.4(2) no
C6 C7 C9 C10 . . . . -43.7(2) no
C8 C7 C9 C14 . . . . -37.6(2) no
C9 C7 C8 N1 . . . . 169.40(13) no
N1 C8 C15 N2 . . . . 150.12(13) no
N1 C8 C15 O1 . . . . -30.4(2) no
C7 C8 C15 N2 . . . . -35.4(2) no
C7 C8 C15 O1 . . . . 144.08(15) no
C10 C9 C14 C13 . . . . 0.3(3) no
C7 C9 C10 C11 . . . . 173.95(17) no
C14 C9 C10 C11 . . . . -1.0(3) no
C7 C9 C14 C13 . . . . -174.61(17) no
C9 C10 C11 C12 . . . . 0.8(3) no
C10 C11 C12 C13 . . . . 0.1(3) no
C11 C12 C13 C14 . . . . -0.8(3) no
C12 C13 C14 C9 . . . . 0.6(3) no
N3 C16 C17 C22 . . . . 16.5(3) no
N3 C16 C17 C18 . . . . -162.92(18) no
C16 C17 C22 C21 . . . . -178.75(17) no
C18 C17 C22 C21 . . . . 0.7(3) no
C16 C17 C18 C19 . . . . 178.02(18) no
C22 C17 C18 C19 . . . . -1.4(3) no
C17 C18 C19 C20 . . . . 1.3(3) no
C18 C19 C20 C21 . . . . -0.4(3) no
C18 C19 C20 O2 . . . . 179.97(18) no
O2 C20 C21 C22 . . . . 179.27(18) no
C19 C20 C21 C22 . . . . -0.4(3) no
C20 C21 C22 C17 . . . . 0.2(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24744672
