#------------------------------------------------------------------------------
#$Date: 2025-08-20 12:41:31 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/41/4034104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4034104
loop_
_publ_author_name
'Veltri, Lucia'
'Amuso, Roberta'
'Cuocci, Corrado'
'Vitale, Paola'
'Gabriele, Bartolo'
_publ_section_title
;
 Palladium-Catalyzed Cyclocarbonylation Approach to Thiadiazafluorenones:
 A Correction.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8743
_journal_page_last               8749
_journal_paper_doi               10.1021/acs.joc.9b01043
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C13 H12 N2 O S'
_chemical_formula_sum            'C13 H12 N2 O S'
_chemical_formula_weight         244.317
_chemical_melting_point          406
_chemical_name_systematic        3-Ethyl-2-methyl-1-thia-4a,9-diazafluoren-4-one
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           Expo2014
_audit_update_record
;
2019-02-22 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.170(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   7.4456(4)
_cell_length_b                   18.9043(12)
_cell_length_c                   17.1999(10)
_cell_measurement_temperature    293
_cell_volume                     2420.9(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Empyrean, Malvern Panalytical'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_exptl_absorpt_coefficient_mu    2.241
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_pd_meas_2theta_range_max        59.980
_pd_meas_2theta_range_min        5.016
_pd_proc_ls_prof_R_factor        0.03563
_pd_proc_ls_prof_wR_expected     0.04903
_pd_proc_ls_prof_wR_factor       0.04834
_pd_proc_number_of_points        2115
_refine_ls_goodness_of_fit_all   0.98590
_refine_ls_number_parameters     156
_refine_ls_number_reflns         693
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.08488
_refine_ls_R_I_factor            0.06324
_refine_ls_wR_factor_gt          0.08488
_reflns_d_resolution_high        12.722
_reflns_d_resolution_low         1.542
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -10
_reflns_number_total             693
_cod_data_source_file            jo9b01043_si_001.cif
_cod_data_source_block           global
_cod_database_code               4034104
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_occupancy
_atom_site_adp_type
C C1 0.223(12) 0.467(6) 0.521(7) 0.030(3) 1.0000 Uiso
C C2 0.281(14) 0.443(6) 0.447(8) 0.030(3) 1.0000 Uiso
C C3 0.153(9) 0.427(6) 0.580(4) 0.030(3) 1.0000 Uiso
H H3 0.117(9) 0.444(6) 0.628(4) 0.036(14) 1.0000 Uiso
C C4 0.260(8) 0.370(6) 0.437(4) 0.030(3) 1.0000 Uiso
H H4 0.296(8) 0.352(6) 0.389(4) 0.036(15) 1.0000 Uiso
C C5 0.144(9) 0.353(4) 0.567(5) 0.030(3) 1.0000 Uiso
H H5 0.102(9) 0.322(4) 0.605(5) 0.036(14) 1.0000 Uiso
C C6 0.202(10) 0.325(4) 0.495(6) 0.030(3) 1.0000 Uiso
H H6 0.194(10) 0.277(4) 0.486(6) 0.036(14) 1.0000 Uiso
N N1 0.245(10) 0.541(5) 0.524(5) 0.026(6) 1.0000 Uiso
C C7 0.310(11) 0.555(4) 0.448(8) 0.030(3) 1.0000 Uiso
N N2 0.332(8) 0.500(6) 0.402(3) 0.026(6) 1.0000 Uiso
C C8 0.203(13) 0.595(5) 0.576(5) 0.030(3) 1.0000 Uiso
C C9 0.253(12) 0.669(5) 0.563(5) 0.030(3) 1.0000 Uiso
S S1 0.3661(11) 0.6388(4) 0.4157(4) 0.041(4) 1.0000 Uiso
C C10 0.314(11) 0.695(3) 0.494(4) 0.030(3) 1.0000 Uiso
O O1 0.152(7) 0.572(3) 0.641(3) 0.050(11) 1.0000 Uiso
C C11 0.186(8) 0.716(3) 0.627(3) 0.030(3) 1.0000 Uiso
H H11 0.138(8) 0.761(3) 0.606(3) 0.036(15) 1.0000 Uiso
H H11A 0.093(8) 0.693(3) 0.658(3) 0.036(15) 1.0000 Uiso
C C12 0.348(7) 0.770(3) 0.478(3) 0.030(3) 1.0000 Uiso
H H12 0.254(7) 0.798(3) 0.502(3) 0.036(13) 1.0000 Uiso
H H12A 0.349(7) 0.778(3) 0.422(3) 0.036(13) 1.0000 Uiso
H H12B 0.464(7) 0.783(3) 0.500(3) 0.036(13) 1.0000 Uiso
C C13 0.346(6) 0.733(3) 0.680(2) 0.030(3) 1.0000 Uiso
H H13 0.394(6) 0.689(3) 0.701(2) 0.036(12) 1.0000 Uiso
H H13A 0.308(6) 0.764(3) 0.721(2) 0.036(12) 1.0000 Uiso
H H13B 0.438(6) 0.756(3) 0.649(2) 0.036(12) 1.0000 Uiso
C C14 0.294(11) 0.056(7) 0.400(6) 0.030(3) 1.0000 Uiso
C C15 0.335(12) -0.017(8) 0.378(6) 0.030(3) 1.0000 Uiso
C C16 0.290(9) 0.118(3) 0.357(6) 0.030(3) 1.0000 Uiso
H H16 0.256(9) 0.162(3) 0.377(6) 0.036(15) 1.0000 Uiso
C C17 0.395(9) -0.018(4) 0.299(6) 0.030(3) 1.0000 Uiso
H H17 0.428(9) -0.061(4) 0.279(6) 0.036(15) 1.0000 Uiso
C C18 0.356(10) 0.106(4) 0.280(4) 0.030(3) 1.0000 Uiso
H H18 0.360(10) 0.146(4) 0.248(4) 0.036(15) 1.0000 Uiso
C C19 0.400(9) 0.039(5) 0.253(4) 0.030(3) 1.0000 Uiso
H H19 0.436(9) 0.036(5) 0.201(4) 0.036(17) 1.0000 Uiso
N N3 0.239(8) 0.051(6) 0.482(5) 0.026(6) 1.0000 Uiso
C C20 0.2640(100) -0.021(8) 0.497(5) 0.030(3) 1.0000 Uiso
N N4 0.325(9) -0.063(3) 0.439(6) 0.026(6) 1.0000 Uiso
C C21 0.174(12) 0.095(4) 0.542(6) 0.030(3) 1.0000 Uiso
C C22 0.126(10) 0.069(5) 0.618(4) 0.030(3) 1.0000 Uiso
S S2 0.2299(10) -0.0656(4) 0.5870(4) 0.042(4) 1.0000 Uiso
C C23 0.154(10) 0.002(5) 0.643(4) 0.030(3) 1.0000 Uiso
O O2 0.160(6) 0.157(2) 0.511(3) 0.025(10) 1.0000 Uiso
C C24 0.057(6) 0.129(3) 0.665(4) 0.030(3) 1.0000 Uiso
H H24 -0.024(6) 0.158(3) 0.633(4) 0.036(16) 1.0000 Uiso
H H24A -0.009(6) 0.108(3) 0.708(4) 0.036(16) 1.0000 Uiso
C C25 0.100(8) -0.019(3) 0.722(3) 0.030(3) 1.0000 Uiso
H H25 0.127(8) 0.019(3) 0.758(3) 0.036(15) 1.0000 Uiso
H H25A 0.169(8) -0.060(3) 0.736(3) 0.036(15) 1.0000 Uiso
H H25B -0.027(8) -0.029(3) 0.724(3) 0.036(15) 1.0000 Uiso
C C26 0.210(6) 0.178(3) 0.698(2) 0.030(3) 1.0000 Uiso
H H26 0.290(6) 0.150(3) 0.729(2) 0.036(13) 1.0000 Uiso
H H26A 0.159(6) 0.216(3) 0.730(2) 0.036(13) 1.0000 Uiso
H H26B 0.275(6) 0.199(3) 0.655(2) 0.036(13) 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S Sulphur '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
C2 C1 C3 127(10)
C2 C1 N1 108(9)
C1 C2 C4 113(10)
C1 C2 N2 110(10)
C3 C1 N1 125(10)
C1 C3 H3 125(10)
C1 C3 C5 117(8)
C1 N1 C7 101(8)
C1 N1 C8 136(9)
C4 C2 N2 137(10)
C2 C4 H4 116(10)
C2 C4 C6 124(8)
C2 N2 C7 103(8)
H3 C3 C5 119(9)
C3 C5 H5 122(9)
C3 C5 C6 120(7)
H4 C4 C6 120(9)
C4 C6 C5 120(7)
C4 C6 H6 120(9)
H5 C5 C6 118(9)
C5 C6 H6 120(9)
C7 N1 C8 123(8)
N1 C7 N2 118(9)
N1 C7 S1 123(7)
N1 C8 C9 123(8)
N1 C8 O1 112(8)
N2 C7 S1 119(7)
C7 S1 C10 105(4)
C9 C8 O1 124(8)
C8 C9 C10 125(8)
C8 C9 C11 111(7)
C10 C9 C11 123(7)
C9 C10 S1 121(6)
C9 C10 C12 125(7)
C9 C11 H11 110(7)
C9 C11 H11A 111(7)
C9 C11 C13 107(5)
S1 C10 C12 113(5)
C10 C12 H12 108(6)
C10 C12 H12A 111(6)
C10 C12 H12B 109(6)
H11 C11 H11A 109(7)
H11 C11 C13 110(6)
H11A C11 C13 109(6)
C11 C13 H13 110(5)
C11 C13 H13A 109(5)
C11 C13 H13B 109(5)
H12 C12 H12A 109(7)
H12 C12 H12B 110(7)
H12A C12 H12B 109(7)
H13 C13 H13A 109(6)
H13 C13 H13B 109(6)
H13A C13 H13B 109(6)
C15 C14 C16 132(10)
C15 C14 N3 104(9)
C14 C15 C17 108(9)
C14 C15 N4 113(10)
C16 C14 N3 124(9)
C14 C16 H16 125(10)
C14 C16 C18 111(8)
C14 N3 C20 101(8)
C14 N3 C21 140(9)
C17 C15 N4 139(10)
C15 C17 H17 116(10)
C15 C17 C19 125(9)
C15 N4 C20 103(8)
H16 C16 C18 124(9)
C16 C18 H18 116(9)
C16 C18 C19 122(7)
H17 C17 C19 119(10)
C17 C19 C18 121(8)
C17 C19 H19 122(10)
H18 C18 C19 121(9)
C18 C19 H19 117(9)
C20 N3 C21 119(8)
N3 C20 N4 119(9)
N3 C20 S2 127(8)
N3 C21 C22 124(8)
N3 C21 O2 105(7)
N4 C20 S2 114(7)
C20 S2 C23 100(4)
C22 C21 O2 131(8)
C21 C22 C23 124(8)
C21 C22 C24 109(7)
C23 C22 C24 127(7)
C22 C23 S2 125(6)
C22 C23 C25 120(7)
C22 C24 H24 110(7)
C22 C24 H24A 107(6)
C22 C24 C26 114(5)
S2 C23 C25 114(5)
C23 C25 H25 110(6)
C23 C25 H25A 108(6)
C23 C25 H25B 111(6)
H24 C24 H24A 109(7)
H24 C24 C26 108(6)
H24A C24 C26 109(6)
C24 C26 H26 109(5)
C24 C26 H26A 111(5)
C24 C26 H26B 109(5)
H25 C25 H25A 110(7)
H25 C25 H25B 109(7)
H25A C25 H25B 109(7)
H26 C26 H26A 109(6)
H26 C26 H26B 109(6)
H26A C26 H26B 110(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.43(18)
C1 C3 1.37(14)
C1 N1 1.41(15)
C2 C4 1.40(15)
C2 N2 1.38(15)
C3 H3 0.93(11)
C3 C5 1.40(13)
C4 H4 0.93(10)
C4 C6 1.38(12)
C5 H5 0.93(11)
C5 C6 1.42(12)
C6 H6 0.93(10)
N1 C7 1.42(15)
N1 C8 1.39(13)
C7 N2 1.32(14)
C7 S1 1.74(9)
C8 C9 1.47(13)
C8 O1 1.26(10)
C9 C10 1.35(11)
C9 C11 1.51(10)
S1 C10 1.77(7)
C10 C12 1.45(8)
C11 H11 0.98(9)
C11 H11A 0.98(8)
C11 C13 1.52(7)
C12 H12 0.97(8)
C12 H12A 0.97(8)
C12 H12B 0.97(8)
C13 H13 0.97(7)
C13 H13A 0.97(7)
C13 H13B 0.97(6)
C14 C15 1.5(2)
C14 C16 1.38(15)
C14 N3 1.48(13)
C15 C17 1.43(15)
C15 N4 1.36(15)
C16 H16 0.93(10)
C16 C18 1.43(12)
C17 H17 0.93(11)
C17 C19 1.34(13)
C18 H18 0.93(11)
C18 C19 1.39(12)
C19 H19 0.93(9)
N3 C20 1.41(18)
N3 C21 1.40(13)
C20 N4 1.35(13)
C20 S2 1.78(10)
C21 C22 1.44(13)
C21 O2 1.29(9)
C22 C23 1.35(12)
C22 C24 1.48(10)
S2 C23 1.70(8)
C23 C25 1.48(9)
C24 H24 0.98(8)
C24 H24A 0.98(8)
C24 C26 1.57(7)
C25 H25 0.97(7)
C25 H25A 0.97(8)
C25 H25B 0.97(8)
C26 H26 0.97(6)
C26 H26A 0.97(7)
C26 H26B 0.97(6)
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
C3 C1 C2 C4 0(17)
C3 C1 C2 N2 176(10)
N1 C1 C2 C4 -178(9)
N1 C1 C2 N2 -2(13)
C2 C1 C3 H3 180(13)
C2 C1 C3 C5 3(16)
N1 C1 C3 H3 -3(18)
N1 C1 C3 C5 -179(9)
C2 C1 N1 C7 2(11)
C2 C1 N1 C8 174(11)
C3 C1 N1 C7 -176(10)
C3 C1 N1 C8 -4(19)
C1 C2 C4 H4 180(11)
C1 C2 C4 C6 -4(15)
N2 C2 C4 H4 5(20)
N2 C2 C4 C6 -179(12)
C1 C2 N2 C7 1(12)
C4 C2 N2 C7 176(13)
C1 C3 C5 H5 178(11)
C1 C3 C5 C6 -2(12)
H3 C3 C5 H5 1(16)
H3 C3 C5 C6 -179(10)
C2 C4 C6 C5 6(14)
C2 C4 C6 H6 -178(11)
H4 C4 C6 C5 -179(9)
H4 C4 C6 H6 -2(16)
C3 C5 C6 C4 -2(12)
C3 C5 C6 H6 -178(10)
H5 C5 C6 C4 178(9)
H5 C5 C6 H6 2(15)
C1 N1 C7 N2 -1(12)
C1 N1 C7 S1 -179(8)
C8 N1 C7 N2 -175(9)
C8 N1 C7 S1 7(14)
C1 N1 C8 C9 177(11)
C1 N1 C8 O1 10(16)
C7 N1 C8 C9 -12(14)
C7 N1 C8 O1 -178(9)
N1 C7 N2 C2 0(12)
S1 C7 N2 C2 178(8)
N1 C7 S1 C10 -3(10)
N2 C7 S1 C10 179(8)
N1 C8 C9 C10 13(14)
N1 C8 C9 C11 178(8)
O1 C8 C9 C10 178(8)
O1 C8 C9 C11 -16(12)
C8 C9 C10 S1 -8(12)
C8 C9 C10 C12 174(8)
C11 C9 C10 S1 -173(6)
C11 C9 C10 C12 10(12)
C8 C9 C11 H11 -138(8)
C8 C9 C11 H11A -17(10)
C8 C9 C11 C13 103(7)
C10 C9 C11 H11 28(11)
C10 C9 C11 H11A 149(8)
C10 C9 C11 C13 -91(9)
C7 S1 C10 C9 3(8)
C7 S1 C10 C12 -179(6)
C9 C10 C12 H12 -40(10)
C9 C10 C12 H12A -160(8)
C9 C10 C12 H12B 79(10)
S1 C10 C12 H12 142(6)
S1 C10 C12 H12A 23(8)
S1 C10 C12 H12B -98(7)
C9 C11 C13 H13 -61(7)
C9 C11 C13 H13A 179(6)
C9 C11 C13 H13B 59(7)
H11 C11 C13 H13 180(6)
H11 C11 C13 H13A 60(8)
H11 C11 C13 H13B -60(8)
H11A C11 C13 H13 60(8)
H11A C11 C13 H13A -60(8)
H11A C11 C13 H13B 180(6)
C16 C14 C15 C17 6(17)
C16 C14 C15 N4 180(11)
N3 C14 C15 C17 -179(9)
N3 C14 C15 N4 -5(12)
C15 C14 C16 H16 177(13)
C15 C14 C16 C18 -8(16)
N3 C14 C16 H16 3(17)
N3 C14 C16 C18 178(9)
C15 C14 N3 C20 3(11)
C15 C14 N3 C21 -176(12)
C16 C14 N3 C20 178(10)
C16 C14 N3 C21 -1(19)
C14 C15 C17 H17 178(11)
C14 C15 C17 C19 -4(14)
N4 C15 C17 H17 7(20)
N4 C15 C17 C19 -175(12)
C14 C15 N4 C20 5(12)
C17 C15 N4 C20 175(14)
C14 C16 C18 H18 -179(10)
C14 C16 C18 C19 7(12)
H16 C16 C18 H18 -3(15)
H16 C16 C18 C19 -178(10)
C15 C17 C19 C18 4(14)
C15 C17 C19 H19 -178(11)
H17 C17 C19 C18 -178(10)
H17 C17 C19 H19 0(16)
C16 C18 C19 C17 -6(13)
C16 C18 C19 H19 177(10)
H18 C18 C19 C17 180(10)
H18 C18 C19 H19 2(15)
C14 N3 C20 N4 0(12)
C14 N3 C20 S2 178(9)
C21 N3 C20 N4 179(9)
C21 N3 C20 S2 -2(14)
C14 N3 C21 C22 177(12)
C14 N3 C21 O2 1(16)
C20 N3 C21 C22 -2(14)
C20 N3 C21 O2 -178(9)
N3 C20 N4 C15 -3(12)
S2 C20 N4 C15 179(7)
N3 C20 S2 C23 2(10)
N4 C20 S2 C23 -180(8)
N3 C21 C22 C23 7(14)
N3 C21 C22 C24 -178(8)
O2 C21 C22 C23 -178(9)
O2 C21 C22 C24 -3(13)
C21 C22 C23 S2 -7(13)
C21 C22 C23 C25 180(8)
C24 C22 C23 S2 179(6)
C24 C22 C23 C25 6(12)
C21 C22 C24 H24 44(9)
C21 C22 C24 H24A 162(8)
C21 C22 C24 C26 -78(8)
C23 C22 C24 H24 -142(9)
C23 C22 C24 H24A -23(11)
C23 C22 C24 C26 97(9)
C20 S2 C23 C22 2(9)
C20 S2 C23 C25 176(7)
C22 C23 C25 H25 -40(10)
C22 C23 C25 H25A -159(8)
C22 C23 C25 H25B 81(9)
S2 C23 C25 H25 146(6)
S2 C23 C25 H25A 27(8)
S2 C23 C25 H25B -93(7)
C22 C24 C26 H26 -57(7)
C22 C24 C26 H26A -178(6)
C22 C24 C26 H26B 62(7)
H24 C24 C26 H26 180(6)
H24 C24 C26 H26A 59(8)
H24 C24 C26 H26B -61(7)
H24A C24 C26 H26 61(7)
H24A C24 C26 H26A -59(8)
H24A C24 C26 H26B 180(6)
loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
5.015531 796.000000 5.088951 0.000000 793.643372
5.041530 768.475830 5.114951 0.000000 790.390686
5.067530 805.641846 5.140952 0.000000 787.094360
5.093530 777.875183 5.166953 0.000000 783.759033
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54.753529 170.829849 54.834393 20.681955 139.076294
54.779530 172.263779 54.860397 20.002028 139.008301
54.805531 156.818573 54.886406 19.503883 138.940552
54.831528 151.262222 54.912411 19.112617 138.873093
54.857529 156.682205 54.938419 18.962246 138.806000
54.883530 157.769043 54.964428 18.917253 138.739288
54.909531 145.331436 54.990433 18.525099 138.673035
54.935532 152.013901 55.016441 17.754278 138.607269
54.961533 154.090683 55.042450 17.090635 138.542068
54.987534 148.066254 55.068459 16.738497 138.477448
55.013527 152.748795 55.094460 16.775291 138.413513
55.039528 156.292328 55.120464 17.119360 138.350250
55.065533 152.102066 55.146477 17.550388 138.287720
55.091530 162.275986 55.172482 18.084135 138.226013
55.117527 158.497482 55.198486 18.816214 138.165161
55.143528 152.407120 55.224495 19.556740 138.105179
55.169529 154.351685 55.250504 20.496241 138.046143
55.195530 157.009933 55.276508 22.015820 137.988129
55.221531 162.608337 55.302517 24.064304 137.931122
55.247532 163.932037 55.328526 26.076902 137.875214
55.273529 173.842499 55.354530 28.048555 137.820435
55.299530 175.189728 55.380539 30.121332 137.766846
55.325531 172.438812 55.406544 31.170475 137.714462
55.351528 170.061035 55.432549 30.218519 137.663361
55.377529 172.409866 55.458557 28.997215 137.613541
55.403530 172.891769 55.484566 28.771715 137.565079
55.429531 178.428986 55.510574 28.855019 137.518005
55.455532 172.992767 55.536583 28.387203 137.472382
55.481533 170.451828 55.562588 27.435785 137.428192
55.507530 168.061096 55.588593 26.503841 137.385529
55.533527 166.190613 55.614597 26.431355 137.344421
55.559528 168.786453 55.640606 26.899893 137.304871
55.585533 169.719543 55.666618 27.130051 137.266907
55.611526 174.023819 55.692616 27.386457 137.230637
55.637527 174.637405 55.718624 28.278919 137.196014
55.663528 176.819778 55.744633 29.174320 137.163086
55.689529 172.114639 55.770641 28.206858 137.131897
55.715530 174.863770 55.796650 25.381577 137.102448
55.741531 165.809464 55.822659 23.084024 137.074799
55.767532 163.927155 55.848663 22.451839 137.048950
55.793530 168.789642 55.874668 22.904421 137.024902
55.819527 170.978943 55.900673 23.189157 137.002716
55.845531 160.885864 55.926685 22.261408 136.982361
55.871529 154.155212 55.952690 20.825836 136.963898
55.897530 153.235840 55.978699 20.032541 136.947296
55.923531 149.882538 56.004704 19.843161 136.932617
55.949532 142.827499 56.030712 19.628080 136.919815
55.975533 145.979980 56.056721 18.957109 136.908936
56.001530 152.776291 56.082726 18.192440 136.899963
56.027531 153.493500 56.108734 17.943535 136.892899
56.053528 153.713516 56.134739 18.473978 136.887726
56.079529 151.436905 56.160748 19.429922 136.884491
56.105530 154.730713 56.186752 20.537468 136.883133
56.131527 162.371109 56.212757 21.623655 136.883667
56.157528 167.393677 56.238766 22.894482 136.886093
56.183529 164.357376 56.264774 24.587971 136.890381
56.209530 164.252472 56.290783 26.420177 136.896500
56.235531 166.491150 56.316792 27.469900 136.904449
56.261532 165.449722 56.342796 26.946960 136.914215
56.287533 167.427826 56.368805 25.788084 136.925751
56.313526 163.193893 56.394806 25.655836 136.939041
56.339527 164.436935 56.420815 26.109167 136.954041
56.365532 160.235153 56.446827 25.518999 136.970734
56.391529 160.974213 56.472832 23.643045 136.989075
56.417530 161.405136 56.498840 21.599775 137.009003
56.443531 157.527344 56.524849 20.297304 137.030502
56.469532 158.146164 56.550858 20.179235 137.053528
56.495533 160.775375 56.576866 20.677895 137.078003
56.521530 161.031815 56.602871 20.951334 137.103897
56.547531 162.198364 56.628880 21.060270 137.131134
56.573528 157.423874 56.654884 21.315277 137.159668
56.599529 151.051346 56.680889 21.192850 137.189453
56.625530 152.938675 56.706898 20.662872 137.220398
56.651527 154.351791 56.732903 20.730480 137.252426
56.677528 156.144974 56.758911 21.664480 137.285492
56.703529 168.843323 56.784920 23.228867 137.319519
56.729530 165.628616 56.810928 25.409344 137.354401
56.755531 166.697144 56.836937 27.668512 137.390076
56.781532 160.255615 56.862946 29.230404 137.426453
56.807529 169.699280 56.888947 29.935966 137.463425
56.833527 179.934906 56.914951 30.329865 137.500946
56.859528 178.250519 56.940960 30.548594 137.538895
56.885532 168.923813 56.966972 30.228523 137.577179
56.911530 164.565720 56.992977 29.250063 137.615692
56.937531 170.422226 57.018986 27.865946 137.654327
56.963531 169.892776 57.044994 26.421696 137.693008
56.989532 161.807983 57.070999 25.542953 137.731567
57.015530 156.955414 57.097004 25.108952 137.769958
57.041531 158.032776 57.123013 24.248499 137.808014
57.067532 158.206970 57.149021 22.516809 137.845673
57.093529 151.002075 57.175026 20.439779 137.882751
57.119526 153.360245 57.201031 18.921114 137.919189
57.145531 149.957687 57.227043 18.278521 137.954803
57.171528 150.386215 57.253048 18.009350 137.989517
57.197529 157.232666 57.279053 17.916811 138.023163
57.223530 150.758987 57.305061 17.603121 138.055664
57.249531 146.299149 57.331070 17.366724 138.086823
57.275532 158.303223 57.357079 17.338572 138.116547
57.301529 146.590744 57.383083 17.136007 138.144699
57.327530 146.545395 57.409092 16.401146 138.171143
57.353527 150.542679 57.435097 15.523987 138.195724
57.379528 155.809906 57.461105 14.793584 138.218323
57.405533 156.455276 57.487114 14.580751 138.238800
57.431530 164.771942 57.513119 14.797000 138.256989
57.457531 164.207962 57.539127 15.284193 138.272797
57.483532 158.143753 57.565136 15.888565 138.286072
57.509529 161.867569 57.591141 16.590219 138.296631
57.535530 149.559402 57.617149 17.189810 138.304382
57.561531 156.955200 57.643158 17.345856 138.309174
57.587532 161.710770 57.669167 17.030104 138.310867
57.613525 164.967041 57.695164 16.318584 138.309341
57.639526 155.843750 57.721172 15.273197 138.304459
57.665531 156.451782 57.747185 14.346576 138.296066
57.691528 155.343597 57.773190 13.749701 138.284058
57.717529 153.247467 57.799198 13.466163 138.268311
57.743530 152.473450 57.825207 13.292502 138.248688
57.769531 153.267670 57.851215 13.135115 138.225067
57.795532 149.111282 57.877224 12.715070 138.197372
57.821529 144.669586 57.903229 11.966597 138.165436
57.847530 142.324203 57.929237 11.034897 138.129211
57.873528 147.464645 57.955238 10.342672 138.088562
57.899529 144.836945 57.981247 10.018232 138.043396
57.925533 149.333694 58.007259 9.848931 137.993622
57.951530 148.684296 58.033264 9.725456 137.939178
57.977531 145.046829 58.059273 9.586311 137.879990
58.003529 139.529800 58.085278 9.268946 137.815979
58.029530 145.269684 58.111286 8.746965 137.747086
58.055531 145.579559 58.137295 8.237907 137.673279
58.081532 143.951965 58.163303 7.855833 137.594528
58.107529 140.940735 58.189304 7.624221 137.510818
58.133526 144.809799 58.215309 7.522176 137.422089
58.159527 139.699203 58.241318 7.435405 137.328369
58.185532 130.478012 58.267330 7.288243 137.229630
58.211529 138.145050 58.293335 7.168918 137.125946
58.237530 143.289062 58.319344 7.206372 137.017334
58.263531 146.995712 58.345352 7.402090 136.903839
58.289532 140.970856 58.371361 7.683454 136.785553
58.315529 141.946945 58.397366 7.974906 136.662552
58.341530 143.750610 58.423374 8.108776 136.534927
58.367531 139.179611 58.449383 8.019458 136.402802
58.393528 141.206726 58.475384 7.868967 136.266357
58.419529 145.658829 58.501392 7.730765 136.125702
58.445534 141.678619 58.527405 7.654582 135.981018
58.471531 140.559174 58.553410 7.689648 135.832581
58.497532 139.522644 58.579418 7.714758 135.680573
58.523529 138.031982 58.605423 7.737459 135.525269
58.549530 144.469986 58.631432 7.906394 135.366913
58.575531 142.367050 58.657440 8.282420 135.205856
58.601528 140.961121 58.683445 8.827414 135.042450
58.627529 143.875870 58.709454 9.479244 134.877014
58.653526 142.963608 58.735458 10.171736 134.709961
58.679527 141.046982 58.761467 10.779649 134.541748
58.705532 143.679565 58.787476 11.157053 134.372803
58.731529 149.702499 58.813480 11.012915 134.203705
58.757530 147.976898 58.839489 10.087787 134.034897
58.783531 143.030869 58.865498 9.208081 133.867035
58.809528 142.482452 58.891502 8.888281 133.700684
58.835529 144.643417 58.917511 9.022793 133.536514
58.861530 142.200485 58.943520 9.226342 133.375244
58.887531 136.247192 58.969532 9.282004 133.217590
58.913528 138.041641 58.995537 9.033551 133.064407
58.939529 138.641479 59.021545 8.827900 132.916473
58.965534 138.936676 59.047558 8.949536 132.774719
58.991531 142.956558 59.073563 9.384603 132.640121
59.017529 143.435272 59.099567 10.073171 132.513641
59.043530 147.668137 59.125572 10.830629 132.396301
59.069530 146.576202 59.151581 11.355777 132.289276
59.095531 140.353485 59.177589 11.476300 132.193710
59.121529 145.045197 59.203594 11.377827 132.110870
59.147530 157.921509 59.229603 11.541484 132.042023
59.173527 153.150391 59.255608 12.009313 131.988586
59.199528 147.589203 59.281616 12.553838 131.951920
59.225533 152.761627 59.307629 13.128772 131.933624
59.251530 151.824890 59.333633 13.575949 131.935257
59.277531 146.098785 59.359642 13.578182 131.958466
59.303528 147.053207 59.385647 13.209885 132.005005
59.329529 153.745529 59.411655 12.392599 132.076752
59.355530 151.868103 59.437664 11.124262 132.175537
59.381531 147.656464 59.463673 10.061706 132.303436
59.407532 148.435684 59.489681 9.607214 132.462479
59.433529 144.660416 59.515682 9.534803 132.654861
59.459530 143.220032 59.541691 9.544484 132.882889
59.485535 141.076782 59.567703 9.449962 133.149017
59.511528 143.730682 59.593704 9.118082 133.455505
59.537529 136.912064 59.619713 8.746649 133.805237
59.563530 143.058914 59.645721 8.546390 134.200699
59.589531 146.034607 59.671730 8.593695 134.644867
59.615528 146.004181 59.697735 8.917117 135.140472
59.641529 144.969345 59.723743 9.524187 135.690826
59.667530 146.290741 59.749752 10.388838 136.298981
59.693527 155.813721 59.775757 11.408587 136.968094
59.719528 159.775314 59.801765 12.173460 137.701889
59.745533 158.714111 59.827778 12.149689 138.503845
59.771530 151.551239 59.853783 11.073349 139.377533
59.797531 149.718658 59.879791 9.820363 140.326904
59.823528 152.716187 59.905796 8.917134 141.356003
59.849529 151.814774 59.931805 8.298409 142.468964
59.875530 151.859283 59.957813 7.976073 143.670242
59.901531 149.616257 59.983822 7.681252 144.964233
59.927532 145.941177 60.009830 7.106635 146.355392
59.953529 136.300919 60.035831 6.362581 147.848282
59.979530 144.591263 60.061840 5.715923 149.448898
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168328061
