#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/43/2104316.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_2104316
loop_
_publ_author_name
'van de Streek, Jacco'
'Brüning, Jürgen'
'Ivashevskaya, Svetlana N.'
'Ermrich, Martin'
'Paulus, Erich F.'
'Bolte, Michael'
'Schmidt, Martin U.'
_publ_section_title
;
 Structures of six industrial benzimidazolone pigments from laboratory
 powder diffraction data
;
_journal_coeditor_code           OG5035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              200
_journal_page_last               211
_journal_paper_doi               10.1107/S0108768108041529
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'C20 H20 F3 N5 O4 S'
_chemical_formula_weight         483.47
_chemical_name_systematic        ?
_space_group_IT_number           2
_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                103.996(14)
_cell_angle_beta                 101.670(15)
_cell_angle_gamma                104.491(14)
_cell_formula_units_Z            2
_cell_length_a                   7.5478(14)
_cell_length_b                   11.941(2)
_cell_length_c                   13.530(2)
_cell_measurement_reflns_used    5696
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.6
_cell_volume                     1099.9(4)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_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  0.0907
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         3.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.359
_refine_ls_extinction_coef       0.023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0654
_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)+(0.0714P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                2452
_reflns_number_total             4108
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            og5035.cif
_cod_data_source_block           PY154-DMSO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1099.9(3)
_cod_database_code               2104316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.50971(16) 0.62448(9) 0.13129(9) 0.0458(3) Uani d . 1 . .
O O1S 0.4647(5) 0.4967(2) 0.1358(3) 0.0557(8) Uani d . 1 . .
C C1S 0.5563(10) 0.7168(5) 0.2632(5) 0.0856(19) Uani d . 1 . .
H H1S1 0.4376 0.7044 0.2841 0.128 Uiso calc R 1 . .
H H1S2 0.6083 0.8025 0.2680 0.128 Uiso calc R 1 . .
H H1S3 0.6487 0.6949 0.3107 0.128 Uiso calc R 1 . .
C C2S 0.7445(7) 0.6686(4) 0.1193(4) 0.0541(11) Uani d . 1 . .
H H2S1 0.7464 0.6240 0.0487 0.081 Uiso calc R 1 . .
H H2S2 0.8300 0.6500 0.1735 0.081 Uiso calc R 1 . .
H H2S3 0.7871 0.7561 0.1293 0.081 Uiso calc R 1 . .
N N1 0.7916(4) 0.7730(3) 0.6740(3) 0.0316(7) Uani d . 1 . .
H H1 0.754(6) 0.738(4) 0.611(3) 0.040(12) Uiso d . 1 . .
N N2 0.8494(4) 0.7069(3) 0.7317(2) 0.0321(7) Uani d . 1 . .
C C3 0.8468(5) 0.5961(3) 0.6855(3) 0.0326(8) Uani d . 1 . .
C C31 0.9199(6) 0.5368(4) 0.7632(3) 0.0391(9) Uani d . 1 . .
O O31 0.9171(5) 0.4300(3) 0.7345(2) 0.0516(8) Uani d . 1 . .
C C32 0.9941(7) 0.6095(4) 0.8792(3) 0.0476(11) Uani d . 1 . .
H H32A 0.8875 0.6220 0.9066 0.071 Uiso calc R 1 . .
H H32B 1.0844 0.6885 0.8879 0.071 Uiso calc R 1 . .
H H32C 1.0587 0.5653 0.9186 0.071 Uiso calc R 1 . .
C C4 0.7819(5) 0.5376(3) 0.5669(3) 0.0331(8) Uani d . 1 . .
O O41 0.7212(4) 0.5922(2) 0.5066(2) 0.0403(7) Uani d . 1 . .
N N5 0.7990(5) 0.4258(3) 0.5324(2) 0.0339(7) Uani d . 1 . .
H H5 0.845(6) 0.394(4) 0.589(3) 0.054(13) Uiso d . 1 . .
C C11 0.7977(5) 0.8916(3) 0.7249(3) 0.0348(9) Uani d . 1 . .
C C12 0.7627(5) 0.9682(3) 0.6638(3) 0.0361(9) Uani d . 1 . .
C C13 0.7635(6) 1.0856(4) 0.7151(4) 0.0493(11) Uani d . 1 . .
H H13 0.7411 1.1378 0.6743 0.059 Uiso calc R 1 . .
C C14 0.7965(7) 1.1267(4) 0.8239(4) 0.0562(12) Uani d . 1 . .
H H14 0.7929 1.2054 0.8577 0.067 Uiso calc R 1 . .
C C15 0.8348(6) 1.0510(4) 0.8830(4) 0.0518(11) Uani d . 1 . .
H H15 0.8609 1.0793 0.9580 0.062 Uiso calc R 1 . .
C C16 0.8355(6) 0.9351(4) 0.8346(3) 0.0426(10) Uani d . 1 . .
H H16 0.8621 0.8848 0.8765 0.051 Uiso calc R 1 . .
C C17 0.7271(6) 0.9258(4) 0.5462(3) 0.0397(9) Uani d . 1 . .
F F1 0.5689(3) 0.8273(2) 0.49774(17) 0.0454(6) Uani d . 1 . .
F F2 0.7004(4) 1.0103(2) 0.4994(2) 0.0551(7) Uani d . 1 . .
F F3 0.8703(3) 0.8917(2) 0.51621(19) 0.0479(6) Uani d . 1 . .
C C51 0.7531(5) 0.3478(3) 0.4275(3) 0.0327(8) Uani d . 1 . .
C C52 0.6655(5) 0.3738(3) 0.3373(3) 0.0313(8) Uani d . 1 . .
H H52 0.6368 0.4477 0.3421 0.038 Uiso calc R 1 . .
C C53 0.6236(5) 0.2848(3) 0.2408(3) 0.0317(8) Uani d . 1 . .
C C54 0.6653(5) 0.1758(3) 0.2319(3) 0.0331(8) Uani d . 1 . .
C C55 0.7525(5) 0.1505(3) 0.3207(3) 0.0336(8) Uani d . 1 . .
H H55 0.7803 0.0763 0.3150 0.040 Uiso calc R 1 . .
C C56 0.7974(5) 0.2381(3) 0.4182(3) 0.0333(8) Uani d . 1 . .
H H56 0.8596 0.2241 0.4803 0.040 Uiso calc R 1 . .
N N57 0.5347(5) 0.2801(3) 0.1374(2) 0.0372(8) Uani d . 1 . .
H H57 0.508(6) 0.344(4) 0.125(3) 0.043(11) Uiso d . 1 . .
C C58 0.5177(6) 0.1715(3) 0.0662(3) 0.0393(9) Uani d . 1 . .
O O58 0.4399(5) 0.1368(2) -0.0309(2) 0.0484(8) Uani d . 1 . .
N N59 0.6035(5) 0.1099(3) 0.1242(3) 0.0369(8) Uani d . 1 . .
H H59 0.602(6) 0.044(4) 0.103(3) 0.033(11) Uiso d . 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
O1S S1 C1S . . 105.4(3) ?
O1S S1 C2S . . 107.5(2) ?
C1S S1 C2S . . 97.9(3) ?
S1 C1S H1S1 . . 109.5 ?
S1 C1S H1S2 . . 109.5 ?
H1S1 C1S H1S2 . . 109.5 ?
S1 C1S H1S3 . . 109.5 ?
H1S1 C1S H1S3 . . 109.5 ?
H1S2 C1S H1S3 . . 109.5 ?
S1 C2S H2S1 . . 109.5 ?
S1 C2S H2S2 . . 109.5 ?
H2S1 C2S H2S2 . . 109.5 ?
S1 C2S H2S3 . . 109.5 ?
H2S1 C2S H2S3 . . 109.5 ?
H2S2 C2S H2S3 . . 109.5 ?
N2 N1 C11 . . 119.4(3) ?
N2 N1 H1 . . 114(3) ?
C11 N1 H1 . . 127(3) ?
C3 N2 N1 . . 120.3(3) ?
N2 C3 C31 . . 112.5(3) ?
N2 C3 C4 . . 123.3(3) ?
C31 C3 C4 . . 124.2(3) ?
O31 C31 C3 . . 121.4(4) ?
O31 C31 C32 . . 120.0(3) ?
C3 C31 C32 . . 118.6(3) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
O41 C4 N5 . . 123.6(3) ?
O41 C4 C3 . . 120.8(3) ?
N5 C4 C3 . . 115.6(3) ?
C4 N5 C51 . . 129.6(3) ?
C4 N5 H5 . . 114(3) ?
C51 N5 H5 . . 116(3) ?
C16 C11 N1 . . 121.4(3) ?
C16 C11 C12 . . 119.1(4) ?
N1 C11 C12 . . 119.5(3) ?
C13 C12 C11 . . 119.2(4) ?
C13 C12 C17 . . 120.2(4) ?
C11 C12 C17 . . 120.6(3) ?
C14 C13 C12 . . 121.1(4) ?
C14 C13 H13 . . 119.5 ?
C12 C13 H13 . . 119.5 ?
C13 C14 C15 . . 118.9(4) ?
C13 C14 H14 . . 120.5 ?
C15 C14 H14 . . 120.5 ?
C16 C15 C14 . . 121.1(4) ?
C16 C15 H15 . . 119.4 ?
C14 C15 H15 . . 119.4 ?
C15 C16 C11 . . 120.5(4) ?
C15 C16 H16 . . 119.7 ?
C11 C16 H16 . . 119.7 ?
F3 C17 F2 . . 106.2(3) ?
F3 C17 F1 . . 105.3(3) ?
F2 C17 F1 . . 105.5(3) ?
F3 C17 C12 . . 113.1(3) ?
F2 C17 C12 . . 113.6(3) ?
F1 C17 C12 . . 112.5(3) ?
C52 C51 N5 . . 123.6(3) ?
C52 C51 C56 . . 121.0(3) ?
N5 C51 C56 . . 115.4(3) ?
C53 C52 C51 . . 115.9(3) ?
C53 C52 H52 . . 122.1 ?
C51 C52 H52 . . 122.1 ?
C52 C53 C54 . . 123.0(3) ?
C52 C53 N57 . . 130.7(3) ?
C54 C53 N57 . . 106.3(3) ?
C55 C54 N59 . . 132.0(3) ?
C55 C54 C53 . . 121.1(3) ?
N59 C54 C53 . . 106.8(3) ?
C54 C55 C56 . . 117.2(3) ?
C54 C55 H55 . . 121.4 ?
C56 C55 H55 . . 121.4 ?
C55 C56 C51 . . 121.7(3) ?
C55 C56 H56 . . 119.2 ?
C51 C56 H56 . . 119.2 ?
C58 N57 C53 . . 110.2(3) ?
C58 N57 H57 . . 129(3) ?
C53 N57 H57 . . 121(3) ?
O58 C58 N59 . . 127.4(3) ?
O58 C58 N57 . . 126.5(3) ?
N59 C58 N57 . . 106.2(3) ?
C58 N59 C54 . . 110.4(3) ?
C58 N59 H59 . . 125(3) ?
C54 N59 H59 . . 123(3) ?
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
S1 O1S . 1.497(3) ?
S1 C1S . 1.768(6) ?
S1 C2S . 1.770(5) ?
C1S H1S1 . 0.9800 ?
C1S H1S2 . 0.9800 ?
C1S H1S3 . 0.9800 ?
C2S H2S1 . 0.9800 ?
C2S H2S2 . 0.9800 ?
C2S H2S3 . 0.9800 ?
N1 N2 . 1.325(4) ?
N1 C11 . 1.402(5) ?
N1 H1 . 0.81(4) ?
N2 C3 . 1.313(5) ?
C3 C31 . 1.495(5) ?
C3 C4 . 1.507(5) ?
C31 O31 . 1.233(5) ?
C31 C32 . 1.507(6) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C4 O41 . 1.248(4) ?
C4 N5 . 1.351(5) ?
N5 C51 . 1.414(5) ?
N5 H5 . 0.97(4) ?
C11 C16 . 1.391(6) ?
C11 C12 . 1.409(5) ?
C12 C13 . 1.404(5) ?
C12 C17 . 1.494(6) ?
C13 C14 . 1.383(7) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.387(7) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.382(6) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 F3 . 1.348(5) ?
C17 F2 . 1.349(4) ?
C17 F1 . 1.359(5) ?
C51 C52 . 1.408(5) ?
C51 C56 . 1.415(5) ?
C52 C53 . 1.387(5) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.397(5) ?
C53 N57 . 1.406(5) ?
C54 C55 . 1.386(5) ?
C54 N59 . 1.396(5) ?
C55 C56 . 1.387(5) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
N57 C58 . 1.375(5) ?
N57 H57 . 0.88(5) ?
C58 O58 . 1.244(5) ?
C58 N59 . 1.373(5) ?
N59 H59 . 0.77(4) ?
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
N1 H1 O41 . 0.81(4) 1.88(4) 2.578(4) 144(4)
N5 H5 O31 . 0.97(4) 1.85(4) 2.684(4) 143(4)
N57 H57 O1S . 0.88(5) 1.91(5) 2.770(4) 165(4)
N59 H59 O58 2_655 0.77(4) 2.05(4) 2.815(4) 172(4)
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
C11 N1 N2 C3 . . . . -179.3(3) ?
N1 N2 C3 C31 . . . . 179.1(3) ?
N1 N2 C3 C4 . . . . 0.6(5) ?
N2 C3 C31 O31 . . . . 175.6(4) ?
C4 C3 C31 O31 . . . . -6.0(6) ?
N2 C3 C31 C32 . . . . -3.1(5) ?
C4 C3 C31 C32 . . . . 175.4(4) ?
N2 C3 C4 O41 . . . . -2.1(6) ?
C31 C3 C4 O41 . . . . 179.5(4) ?
N2 C3 C4 N5 . . . . 176.2(4) ?
C31 C3 C4 N5 . . . . -2.1(5) ?
O41 C4 N5 C51 . . . . -1.2(6) ?
C3 C4 N5 C51 . . . . -179.5(4) ?
N2 N1 C11 C16 . . . . -9.7(5) ?
N2 N1 C11 C12 . . . . 171.0(3) ?
C16 C11 C12 C13 . . . . -1.2(6) ?
N1 C11 C12 C13 . . . . 178.2(4) ?
C16 C11 C12 C17 . . . . 178.2(4) ?
N1 C11 C12 C17 . . . . -2.4(6) ?
C11 C12 C13 C14 . . . . -0.5(6) ?
C17 C12 C13 C14 . . . . -179.9(4) ?
C12 C13 C14 C15 . . . . 1.9(7) ?
C13 C14 C15 C16 . . . . -1.7(7) ?
C14 C15 C16 C11 . . . . 0.0(7) ?
N1 C11 C16 C15 . . . . -177.9(4) ?
C12 C11 C16 C15 . . . . 1.4(6) ?
C13 C12 C17 F3 . . . . 122.0(4) ?
C11 C12 C17 F3 . . . . -57.5(5) ?
C13 C12 C17 F2 . . . . 0.9(5) ?
C11 C12 C17 F2 . . . . -178.5(3) ?
C13 C12 C17 F1 . . . . -118.9(4) ?
C11 C12 C17 F1 . . . . 61.7(5) ?
C4 N5 C51 C52 . . . . -4.3(6) ?
C4 N5 C51 C56 . . . . 177.0(4) ?
N5 C51 C52 C53 . . . . -177.5(3) ?
C56 C51 C52 C53 . . . . 1.1(5) ?
C51 C52 C53 C54 . . . . -0.3(6) ?
C51 C52 C53 N57 . . . . 178.7(4) ?
C52 C53 C54 C55 . . . . -0.1(6) ?
N57 C53 C54 C55 . . . . -179.2(3) ?
C52 C53 C54 N59 . . . . -180.0(4) ?
N57 C53 C54 N59 . . . . 0.9(4) ?
N59 C54 C55 C56 . . . . 179.5(4) ?
C53 C54 C55 C56 . . . . -0.4(6) ?
C54 C55 C56 C51 . . . . 1.2(6) ?
C52 C51 C56 C55 . . . . -1.7(6) ?
N5 C51 C56 C55 . . . . 177.0(3) ?
C52 C53 N57 C58 . . . . -178.0(4) ?
C54 C53 N57 C58 . . . . 1.1(4) ?
C53 N57 C58 O58 . . . . 177.4(4) ?
C53 N57 C58 N59 . . . . -2.6(4) ?
O58 C58 N59 C54 . . . . -176.8(4) ?
N57 C58 N59 C54 . . . . 3.2(4) ?
C55 C54 N59 C58 . . . . 177.6(4) ?
C53 C54 N59 C58 . . . . -2.5(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654534
