#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/00/2230043.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_2230043
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Rosli, Mohd Mustaqim'
Nithinchandra
'Kalluraya, Balakrishna'
_publ_section_title
;
 4-(2-{[4-Amino-6-(4-nitrobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
;
_journal_coeditor_code           IS2702
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1196
_journal_paper_doi               10.1107/S1600536811014504
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H15 N7 O6 S'
_chemical_formula_moiety         'C20 H15 N7 O6 S'
_chemical_formula_sum            'C20 H15 N7 O6 S'
_chemical_formula_weight         481.45
_chemical_name_common
;
4-(2-{[4-Amino-6-(4-nitrobenzyl)-5-oxo-4,5-dihydro-1,2,4-
triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
;
_chemical_name_systematic
;
4-(2-{[4-Amino-6-(4-nitrobenzyl)-5-oxo-4,5-dihydro-1,2,4-
triazin-3-yl]sulfanyl}acetyl)-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate
;
_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                106.3720(10)
_cell_angle_beta                 92.4000(10)
_cell_angle_gamma                97.5510(10)
_cell_formula_units_Z            2
_cell_length_a                   6.40710(10)
_cell_length_b                   10.1629(2)
_cell_length_c                   17.1521(3)
_cell_measurement_reflns_used    5430
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      3.70
_cell_volume                     1058.61(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21821
_diffrn_reflns_theta_full        32.83
_diffrn_reflns_theta_max         32.83
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.9002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         7793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0467
_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)+(0.0615P)²+0.0840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                5330
_reflns_number_total             7793
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2702.cif
_cod_data_source_block           I
_cod_database_code               2230043
_cod_database_fobs_code          2230043
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 0.76158(5) 0.56912(4) 0.39458(2) 0.04815(10) Uani d . 1 . .
N N1 1.40303(17) 0.45428(11) 0.21692(6) 0.0388(2) Uani d . 1 . .
N N2 1.5454(2) 0.37194(13) 0.20533(8) 0.0525(3) Uani d . 1 . .
N N3 0.73930(15) 0.81262(11) 0.49757(6) 0.0362(2) Uani d . 1 . .
N N4 1.14452(17) 0.85392(13) 0.56156(7) 0.0460(3) Uani d . 1 . .
N N5 1.06998(16) 0.73678(12) 0.49822(7) 0.0430(2) Uani d . 1 . .
N N6 0.8522(4) 0.87248(18) 0.93514(10) 0.0851(6) Uani d . 1 . .
N N7 0.52842(19) 0.77429(15) 0.46377(9) 0.0531(3) Uani d . 1 . .
O O1 1.51411(17) 0.29797(10) 0.26042(7) 0.0531(3) Uani d . 1 . .
O O2 1.29331(18) 0.28459(11) 0.35900(7) 0.0565(3) Uani d . 1 . .
O O3 1.07909(19) 0.62369(11) 0.28170(7) 0.0604(3) Uani d . 1 . .
O O4 0.68160(17) 1.01247(11) 0.58890(6) 0.0536(3) Uani d . 1 . .
O O5 0.6980(4) 0.9118(2) 0.96790(12) 0.1335(8) Uani d . 1 . .
O O6 0.9522(4) 0.7945(2) 0.95653(11) 0.1279(8) Uani d . 1 . .
C C1 1.2266(3) 0.54038(16) 0.11647(9) 0.0520(3) Uani d . 1 . .
H H1A 1.1003 0.4875 0.1210 0.062 Uiso calc R 1 . .
C C2 1.2384(3) 0.61847(18) 0.06204(10) 0.0643(4) Uani d . 1 . .
H H2A 1.1181 0.6198 0.0302 0.077 Uiso calc R 1 . .
C C3 1.4275(3) 0.69420(17) 0.05489(10) 0.0653(5) Uani d . 1 . .
H H3A 1.4347 0.7444 0.0171 0.078 Uiso calc R 1 . .
C C4 1.6052(3) 0.69646(18) 0.10286(11) 0.0660(4) Uani d . 1 . .
H H4A 1.7315 0.7491 0.0980 0.079 Uiso calc R 1 . .
C C5 1.5974(3) 0.62030(16) 0.15882(10) 0.0541(3) Uani d . 1 . .
H H5A 1.7166 0.6213 0.1919 0.065 Uiso calc R 1 . .
C C6 1.4068(2) 0.54316(13) 0.16354(7) 0.0412(3) Uani d . 1 . .
C C7 1.3425(2) 0.33732(13) 0.30715(8) 0.0411(3) Uani d . 1 . .
C C8 1.27298(19) 0.44150(12) 0.27599(7) 0.0352(2) Uani d . 1 . .
C C9 1.1124(2) 0.52770(12) 0.30653(7) 0.0382(2) Uani d . 1 . .
C C10 0.9904(2) 0.48508(14) 0.37157(8) 0.0438(3) Uani d . 1 . .
H H10A 1.0834 0.5066 0.4210 0.053 Uiso calc R 1 . .
H H10B 0.9464 0.3855 0.3535 0.053 Uiso calc R 1 . .
C C11 0.87411(17) 0.71923(13) 0.47012(7) 0.0347(2) Uani d . 1 . .
C C12 0.8018(2) 0.93081(13) 0.56189(7) 0.0380(2) Uani d . 1 . .
C C13 1.0230(2) 0.94417(13) 0.59158(7) 0.0392(3) Uani d . 1 . .
C C14 1.1084(2) 1.06316(14) 0.66524(8) 0.0484(3) Uani d . 1 . .
H H14A 1.0497 1.1456 0.6635 0.058 Uiso calc R 1 . .
H H14B 1.2609 1.0831 0.6662 0.058 Uiso calc R 1 . .
C C15 1.0474(2) 1.02257(13) 0.74039(8) 0.0418(3) Uani d . 1 . .
C C16 0.8680(3) 1.05963(15) 0.77747(9) 0.0516(3) Uani d . 1 . .
H H16A 0.7898 1.1176 0.7592 0.062 Uiso calc R 1 . .
C C17 0.8036(3) 1.01111(17) 0.84163(10) 0.0592(4) Uani d . 1 . .
H H17A 0.6821 1.0350 0.8663 0.071 Uiso calc R 1 . .
C C18 0.9234(3) 0.92666(15) 0.86812(9) 0.0575(4) Uani d . 1 . .
C C19 1.1038(3) 0.89030(17) 0.83385(10) 0.0652(5) Uani d . 1 . .
H H19A 1.1834 0.8342 0.8533 0.078 Uiso calc R 1 . .
C C20 1.1651(3) 0.93889(16) 0.76961(9) 0.0559(4) Uani d . 1 . .
H H20A 1.2875 0.9151 0.7455 0.067 Uiso calc R 1 . .
H H2N7 0.492(3) 0.848(2) 0.4511(12) 0.084(6) Uiso d . 1 . .
H H1N7 0.456(3) 0.764(2) 0.5051(13) 0.077(6) 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'
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
C11 S1 C10 . . 100.23(6) ?
N2 N1 C8 . . 114.78(10) ?
N2 N1 C6 . . 114.59(10) ?
C8 N1 C6 . . 130.62(10) ?
N1 N2 O1 . . 105.29(10) ?
C11 N3 C12 . . 121.18(10) ?
C11 N3 N7 . . 116.60(11) ?
C12 N3 N7 . . 121.80(10) ?
C13 N4 N5 . . 120.91(11) ?
C11 N5 N4 . . 118.18(11) ?
O6 N6 O5 . . 122.9(2) ?
O6 N6 C18 . . 118.8(2) ?
O5 N6 C18 . . 118.2(2) ?
N3 N7 H2N7 . . 106.2(14) ?
N3 N7 H1N7 . . 104.2(14) ?
H2N7 N7 H1N7 . . 107.5(19) ?
N2 O1 C7 . . 110.84(9) ?
C6 C1 C2 . . 118.12(15) ?
C6 C1 H1A . . 120.9 ?
C2 C1 H1A . . 120.9 ?
C3 C2 C1 . . 120.27(16) ?
C3 C2 H2A . . 119.9 ?
C1 C2 H2A . . 119.9 ?
C4 C3 C2 . . 120.72(14) ?
C4 C3 H3A . . 119.6 ?
C2 C3 H3A . . 119.6 ?
C3 C4 C5 . . 120.24(16) ?
C3 C4 H4A . . 119.9 ?
C5 C4 H4A . . 119.9 ?
C6 C5 C4 . . 117.79(16) ?
C6 C5 H5A . . 121.1 ?
C4 C5 H5A . . 121.1 ?
C1 C6 C5 . . 122.84(13) ?
C1 C6 N1 . . 119.32(12) ?
C5 C6 N1 . . 117.71(13) ?
O2 C7 O1 . . 120.32(11) ?
O2 C7 C8 . . 136.17(13) ?
O1 C7 C8 . . 103.50(10) ?
N1 C8 C7 . . 105.59(10) ?
N1 C8 C9 . . 126.62(10) ?
C7 C8 C9 . . 127.47(11) ?
O3 C9 C8 . . 122.84(12) ?
O3 C9 C10 . . 123.28(11) ?
C8 C9 C10 . . 113.88(10) ?
C9 C10 S1 . . 113.41(9) ?
C9 C10 H10A . . 108.9 ?
S1 C10 H10A . . 108.9 ?
C9 C10 H10B . . 108.9 ?
S1 C10 H10B . . 108.9 ?
H10A C10 H10B . . 107.7 ?
N5 C11 N3 . . 123.75(12) ?
N5 C11 S1 . . 121.37(9) ?
N3 C11 S1 . . 114.86(9) ?
O4 C12 N3 . . 122.00(12) ?
O4 C12 C13 . . 125.50(12) ?
N3 C12 C13 . . 112.50(10) ?
N4 C13 C12 . . 123.40(12) ?
N4 C13 C14 . . 118.21(12) ?
C12 C13 C14 . . 118.20(11) ?
C13 C14 C15 . . 108.09(10) ?
C13 C14 H14A . . 110.1 ?
C15 C14 H14A . . 110.1 ?
C13 C14 H14B . . 110.1 ?
C15 C14 H14B . . 110.1 ?
H14A C14 H14B . . 108.4 ?
C16 C15 C20 . . 119.09(13) ?
C16 C15 C14 . . 121.16(12) ?
C20 C15 C14 . . 119.60(13) ?
C15 C16 C17 . . 120.48(14) ?
C15 C16 H16A . . 119.8 ?
C17 C16 H16A . . 119.8 ?
C18 C17 C16 . . 118.61(16) ?
C18 C17 H17A . . 120.7 ?
C16 C17 H17A . . 120.7 ?
C19 C18 C17 . . 122.36(14) ?
C19 C18 N6 . . 119.06(17) ?
C17 C18 N6 . . 118.58(19) ?
C18 C19 C20 . . 118.29(15) ?
C18 C19 H19A . . 120.9 ?
C20 C19 H19A . . 120.9 ?
C19 C20 C15 . . 121.14(16) ?
C19 C20 H20A . . 119.4 ?
C15 C20 H20A . . 119.4 ?
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 C11 . 1.7448(13) ?
S1 C10 . 1.7951(13) ?
N1 N2 . 1.3013(15) ?
N1 C8 . 1.3616(15) ?
N1 C6 . 1.4550(16) ?
N2 O1 . 1.3693(15) ?
N3 C11 . 1.3660(14) ?
N3 C12 . 1.3820(17) ?
N3 N7 . 1.4079(15) ?
N4 C13 . 1.2914(17) ?
N4 N5 . 1.3797(16) ?
N5 C11 . 1.2966(15) ?
N6 O6 . 1.205(3) ?
N6 O5 . 1.214(3) ?
N6 C18 . 1.472(2) ?
N7 H2N7 . 0.90(2) ?
N7 H1N7 . 0.89(2) ?
O1 C7 . 1.4212(16) ?
O2 C7 . 1.1937(16) ?
O3 C9 . 1.2083(15) ?
O4 C12 . 1.2156(15) ?
C1 C6 . 1.373(2) ?
C1 C2 . 1.384(2) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.377(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.370(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.391(2) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.380(2) ?
C5 H5A . 0.9300 ?
C7 C8 . 1.4242(16) ?
C8 C9 . 1.4572(16) ?
C9 C10 . 1.5165(17) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C12 C13 . 1.4615(18) ?
C13 C14 . 1.5049(19) ?
C14 C15 . 1.5112(18) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.381(2) ?
C15 C20 . 1.3856(19) ?
C16 C17 . 1.384(2) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.377(2) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.366(3) ?
C19 C20 . 1.380(2) ?
C19 H19A . 0.9300 ?
C20 H20A . 0.9300 ?
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
N7 H2N7 O4 2_676 0.89(2) 2.15(2) 3.0152(19) 163.5(18) yes
N7 H1N7 N4 1_455 0.89(2) 2.43(2) 3.1019(17) 133.1(17) yes
N7 H1N7 N5 1_455 0.89(2) 2.45(2) 3.0166(16) 122.5(16) yes
C3 H3A O5 1_654 0.9300 2.5700 3.345(3) 141.00 yes
C14 H14A O3 2_776 0.9700 2.5300 3.4443(18) 157.00 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
C8 N1 N2 O1 . . . . -0.65(15) ?
C6 N1 N2 O1 . . . . -179.61(10) ?
C13 N4 N5 C11 . . . . -0.56(18) ?
N1 N2 O1 C7 . . . . 0.50(15) ?
C6 C1 C2 C3 . . . . 1.2(3) ?
C1 C2 C3 C4 . . . . -1.7(3) ?
C2 C3 C4 C5 . . . . 0.9(3) ?
C3 C4 C5 C6 . . . . 0.4(3) ?
C2 C1 C6 C5 . . . . 0.1(2) ?
C2 C1 C6 N1 . . . . -175.51(14) ?
C4 C5 C6 C1 . . . . -0.9(2) ?
C4 C5 C6 N1 . . . . 174.80(13) ?
N2 N1 C6 C1 . . . . 124.32(14) ?
C8 N1 C6 C1 . . . . -54.43(19) ?
N2 N1 C6 C5 . . . . -51.51(17) ?
C8 N1 C6 C5 . . . . 129.74(15) ?
N2 O1 C7 O2 . . . . -179.23(13) ?
N2 O1 C7 C8 . . . . -0.19(14) ?
N2 N1 C8 C7 . . . . 0.54(15) ?
C6 N1 C8 C7 . . . . 179.29(12) ?
N2 N1 C8 C9 . . . . 174.43(12) ?
C6 N1 C8 C9 . . . . -6.8(2) ?
O2 C7 C8 N1 . . . . 178.62(16) ?
O1 C7 C8 N1 . . . . -0.19(13) ?
O2 C7 C8 C9 . . . . 4.8(3) ?
O1 C7 C8 C9 . . . . -174.00(12) ?
N1 C8 C9 O3 . . . . -0.7(2) ?
C7 C8 C9 O3 . . . . 171.92(13) ?
N1 C8 C9 C10 . . . . 178.87(12) ?
C7 C8 C9 C10 . . . . -8.56(19) ?
O3 C9 C10 S1 . . . . 10.82(18) ?
C8 C9 C10 S1 . . . . -168.69(9) ?
C11 S1 C10 C9 . . . . -88.06(10) ?
N4 N5 C11 N3 . . . . 2.54(18) ?
N4 N5 C11 S1 . . . . -175.89(9) ?
C12 N3 C11 N5 . . . . -3.89(17) ?
N7 N3 C11 N5 . . . . -176.56(12) ?
C12 N3 C11 S1 . . . . 174.64(8) ?
N7 N3 C11 S1 . . . . 1.97(14) ?
C10 S1 C11 N5 . . . . -5.61(11) ?
C10 S1 C11 N3 . . . . 175.82(8) ?
C11 N3 C12 O4 . . . . -177.39(11) ?
N7 N3 C12 O4 . . . . -5.09(18) ?
C11 N3 C12 C13 . . . . 2.88(15) ?
N7 N3 C12 C13 . . . . 175.17(11) ?
N5 N4 C13 C12 . . . . -0.10(18) ?
N5 N4 C13 C14 . . . . 174.79(11) ?
O4 C12 C13 N4 . . . . 179.22(12) ?
N3 C12 C13 N4 . . . . -1.05(16) ?
O4 C12 C13 C14 . . . . 4.33(18) ?
N3 C12 C13 C14 . . . . -175.94(10) ?
N4 C13 C14 C15 . . . . -92.98(14) ?
C12 C13 C14 C15 . . . . 82.18(14) ?
C13 C14 C15 C16 . . . . -94.98(15) ?
C13 C14 C15 C20 . . . . 80.63(16) ?
C20 C15 C16 C17 . . . . -1.6(2) ?
C14 C15 C16 C17 . . . . 174.06(13) ?
C15 C16 C17 C18 . . . . 0.7(2) ?
C16 C17 C18 C19 . . . . 0.6(2) ?
C16 C17 C18 N6 . . . . -178.61(14) ?
O6 N6 C18 C19 . . . . -1.9(3) ?
O5 N6 C18 C19 . . . . 176.04(19) ?
O6 N6 C18 C17 . . . . 177.31(17) ?
O5 N6 C18 C17 . . . . -4.7(3) ?
C17 C18 C19 C20 . . . . -1.0(3) ?
N6 C18 C19 C20 . . . . 178.23(14) ?
C18 C19 C20 C15 . . . . 0.1(2) ?
C16 C15 C20 C19 . . . . 1.2(2) ?
C14 C15 C20 C19 . . . . -174.51(14) ?
loop_
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1 ChemSpider 24718606
