#------------------------------------------------------------------------------
#$Date: 2025-08-18 18:33:07 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/60/1546047.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_1546047
loop_
_publ_author_name
'Shtukenberg, Alexander G.'
'Zhu, Qiang'
'Carter, Damien J.'
'Vogt, Leslie'
'Hoja, Johannes'
'Schneider, Elia'
'Song, Hongxing'
'Pokroy, Boaz'
'Polishchuk, Iryna'
'Tkatchenko, Alexandre'
'Oganov, Artem R.'
'Rohl, Andrew L.'
'Tuckerman, Mark E.'
'Kahr, Bart'
_publ_section_title
;
 Powder diffraction and crystal structure prediction identify four new
 coumarin polymorphs
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC00168A
_journal_year                    2017
_chemical_formula_moiety         'C9 H6 O2'
_chemical_formula_sum            'C9 H6 O2'
_chemical_formula_weight         146.15
_chemical_name_common            coumarin
_chemical_name_systematic        2H-chromene-2-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2017-04-07 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.86771(38)
_cell_length_b                   6.88178(58)
_cell_length_c                   20.8508(11)
_cell_measurement_temperature    298
_cell_volume                     698.47(9)
_diffrn_ambient_temperature      298
_diffrn_detector                 'V\%ANTEC-2000 two-dimensional detector'
_diffrn_measurement_device_type
'powder microdiffractometer Bruker AXS D8 DISCOVER GADDS'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_diffrn_source_target            Cu
_diffrn_source_type              X-ray
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_exptl_crystal_F_000             304
_exptl_crystal_recrystallization_method 'From the Melt'
_pd_calc_method                  '   Rietveld Refinement'
_pd_instr_location
' Chemistry Dept. New York University, New York City, USA'
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        33.000000
_pd_meas_2theta_range_min        7.000000
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        33.00000
_pd_proc_2theta_range_min        7.00000
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        7.95
_pd_proc_ls_prof_wR_expected     6.07
_pd_proc_ls_prof_wR_factor       10.71
_pd_spec_mounting                'glass slide'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.765
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.31
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c7sc00168a2.cif
_cod_data_source_block           Coumarin_V_RT
_cod_original_cell_volume        698.472(88)
_cod_database_code               1546047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-x, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 4 -0.78922 0.08374 0.31289 1 1
C2 C 4 -0.64914 -0.08084 0.32788 1 1
C3 C 4 -0.70838 0.27289 0.33929 1 1
C4 C 4 -0.41759 -0.07252 0.37159 1 1
C5 C 4 -0.34482 0.11071 0.39812 1 1
C6 C 4 -0.26047 -0.23702 0.38941 1 1
C7 C 4 -0.12297 0.12845 0.44124 1 1
C8 C 4 -0.04114 -0.21894 0.43187 1 1
C9 C 4 0.02745 -0.03652 0.45769 1 1
O1 O 4 -0.48601 0.27478 0.38238 1 1
O2 O 4 -0.81363 0.4305 0.32632 1 1
H1 H 4 -0.96249 0.07945 0.27983 1 1
H2 H 4 -0.70824 -0.22055 0.30752 1 1
H3 H 4 -0.31403 -0.37896 0.36984 1 1
H4 H 4 -0.06895 0.27039 0.46062 1 1
H5 H 4 0.07567 -0.34728 0.44561 1 1
H6 H 4 0.19963 -0.02363 0.49077 1 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C3 121.25
C2 C1 H1 120.76
C3 C1 H1 117.97
C1 C2 C4 120.11
C1 C2 H2 120.90
C4 C2 H2 118.99
C1 C3 O1 117.01
C1 C3 O2 126.04
O1 C3 O2 116.93
C2 C4 C5 118.23
C2 C4 C6 123.58
C5 C4 C6 118.19
C4 C5 C7 121.03
C4 C5 O1 121.05
C7 C5 O1 117.92
C4 C6 C8 120.63
C4 C6 H3 119.27
C8 C6 H3 120.09
C5 C7 C9 119.25
C5 C7 H4 119.93
C9 C7 H4 120.82
C6 C8 C9 120.35
C6 C8 H5 119.68
C9 C8 H5 119.96
C7 C9 C8 120.55
C7 C9 H6 119.59
C8 C9 H6 119.86
C3 O1 C5 122.31
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.3585
C1 C3 1.4671
C1 H1 1.0897
C2 C4 1.4506
C2 H2 1.0897
C3 O1 1.4068
C3 O2 1.2297
C4 C5 1.4218
C4 C6 1.4158
C5 C7 1.4105
C5 O1 1.3619
C6 C8 1.3925
C6 H3 1.0902
C7 C9 1.3938
C7 H4 1.0893
C8 C9 1.4062
C8 H5 1.0888
C9 H6 1.0891
loop_
_pd_proc_2theta_corrected
_pd_proc_intensity_total
_pd_calc_intensity_total
7 106.36 111.04104
7.01 112.69 111.06833
7.02 124.99 111.09561
7.03 127.27 111.12289
7.04 119.53 111.15016
7.05 117.76 111.17742
7.06 127.98 111.20468
7.07 116.17 111.23194
7.08 106.34 111.25919
7.09 108.48 111.28644
7.1 101.61 111.31369
7.11 105.72 111.34093
7.12 118.81 111.36818
7.13 116.88 111.39543
7.14 117.93 111.42268
7.15 116.97 111.44993
7.16 111.98 111.47719
7.17 119.98 111.50445
7.18 121.97 111.53172
7.19 118.93 111.559
7.2 121.88 111.58628
7.21 113.82 111.61358
7.22 110.74 111.64089
7.23 119.64 111.66821
7.24 129.53 111.69554
7.25 124.41 111.72289
7.26 123.27 111.75025
7.27 126.12 111.77764
7.28 128.96 111.80504
7.29 137.78 111.83247
7.3 126.59 111.85993
7.31 109.39 111.8874
7.32 100.18 111.91491
7.33 116.96 111.94245
7.34 124.72 111.97002
7.35 126.48 111.99763
7.36 117.23 112.02527
7.37 106.96 112.05296
7.38 106.69 112.08068
7.39 119.41 112.10846
7.4 126.11 112.13628
7.41 113.81 112.16416
7.42 108.5 112.19209
7.43 100.19 112.22008
7.44 96.86 112.24813
7.45 100.53 112.27625
7.46 98.19 112.30444
7.47 114.84 112.33271
7.48 128.49 112.36105
7.49 122.12 112.38948
7.5 117.76 112.41801
7.51 130.38 112.44662
7.52 130.01 112.47534
7.53 110.62 112.50417
7.54 97.23 112.53311
7.55 96.83 112.56217
7.56 109.43 112.59136
7.57 122.03 112.62069
7.58 117.62 112.65017
7.59 106.21 112.6798
7.6 110.79 112.7096
7.61 103.36 112.73958
7.62 96.94 112.76975
7.63 108.51 112.80014
7.64 113.08 112.83075
7.65 107.64 112.86162
7.66 107.2 112.89276
7.67 104.76 112.92422
7.68 114.31 112.95604
7.69 121.87 112.98827
7.7 121.42 113.02096
7.71 115.96 113.05421
7.72 110.51 113.08811
7.73 98.05 113.12277
7.74 106.6 113.15836
7.75 126.14 113.19506
7.76 125.67 113.23308
7.77 119.21 113.2727
7.78 114.75 113.31423
7.79 113.28 113.35806
7.8 106.82 113.40464
7.81 108.35 113.45446
7.82 120.88 113.50813
7.83 108.41 113.56633
7.84 88.94 113.62979
7.85 97.47 113.69938
7.86 119 113.77601
7.87 124.53 113.86071
7.88 112.05 113.95457
7.89 108.58 114.05876
7.9 109.11 114.17455
7.91 124.64 114.30328
7.92 130.17 114.44633
7.93 113.69 114.6052
7.94 101.22 114.78144
7.95 110.75 114.9767
7.96 125.28 115.19271
7.97 122.8 115.43136
7.98 118.33 115.69466
7.99 124.86 115.98482
8 130.39 116.30429
8.01 118.92 116.65582
8.02 117.45 117.0425
8.03 123.98 117.46785
8.04 127.51 117.93588
8.05 118.04 118.45115
8.06 106.58 119.01886
8.07 111.11 119.64488
8.08 113.64 120.33584
8.09 117.18 121.09914
8.1 125.71 121.94299
8.11 116.25 122.87643
8.12 116.78 123.90934
8.13 123.32 125.05242
8.14 123.86 126.31713
8.15 116.39 127.71569
8.16 114.93 129.26097
8.17 118.47 130.9664
8.18 116.01 132.84584
8.19 112.55 134.91344
8.2 97.09 137.18342
8.21 93.63 139.66981
8.22 90.17 142.38616
8.23 99.72 145.34513
8.24 109.26 148.55801
8.25 105.8 152.03421
8.26 125.34 155.78052
8.27 139.89 159.80036
8.28 162.43 164.09289
8.29 176.98 168.65209
8.3 170.52 173.4657
8.31 164.07 178.5142
8.32 172.61 183.76993
8.33 191.16 189.1962
8.34 208.7 194.74668
8.35 229.25 200.36515
8.36 225.79 205.98549
8.37 215.34 211.53217
8.38 211.88 216.9213
8.39 220.42 222.06208
8.4 228.97 226.85883
8.41 243.51 231.21352
8.42 244.05 235.02875
8.43 230.6 238.21109
8.44 233.14 240.67465
8.45 250.68 242.34485
8.46 265.22 243.16201
8.47 265.76 243.08467
8.48 265.3 242.09229
8.49 263.83 240.18696
8.5 263.37 237.3941
8.51 249.91 233.76178
8.52 236.44 229.35899
8.53 222.97 224.27282
8.54 208.5 218.60485
8.55 212.03 212.46715
8.56 221.56 205.97804
8.57 218.09 199.25782
8.58 197.61 192.42483
8.59 197.13 185.59172
8.6 196.65 178.86231
8.61 188.17 172.32903
8.62 184.68 166.071
8.63 185.2 160.15287
8.64 186.71 154.62431
8.65 162.22 149.52016
8.66 149.72 144.86123
8.67 136.22 140.65543
8.68 117.72 136.89931
8.69 118.22 133.57984
8.7 131.71 130.67624
8.71 123.2 128.16182
8.72 112.69 126.00578
8.73 113.17 124.17482
8.74 109.65 122.63456
8.75 110.13 121.35081
8.76 116.6 120.29047
8.77 125.07 119.42234
8.78 116.53 118.71762
8.79 115.99 118.15023
8.8 124.45 117.697
8.81 118.9 117.33765
8.82 121.35 117.05473
8.83 108.79 116.83342
8.84 108.22 116.66132
8.85 102.65 116.52819
8.86 109.08 116.42569
8.87 119.5 116.34709
8.88 113.92 116.28703
8.89 123.33 116.24131
8.9 123.73 116.20662
8.91 126.13 116.18045
8.92 132.52 116.16084
8.93 152.91 116.14633
8.94 147.29 116.13581
8.95 107.67 116.12844
8.96 105.03 116.1236
8.97 113.39 116.12083
8.98 105.75 116.11977
8.99 118.1 116.12016
9 129.44 116.12181
9.01 126.77 116.12455
9.02 128.1 116.12827
9.03 111.42 116.13286
9.04 103.73 116.13825
9.05 106.03 116.14436
9.06 108.33 116.15115
9.07 106.61 116.15857
9.08 99.89 116.16655
9.09 104.16 116.17508
9.1 122.43 116.18411
9.11 129.68 116.19361
9.12 119.93 116.20355
9.13 108.16 116.2139
9.14 97.39 116.22463
9.15 113.61 116.23573
9.16 131.82 116.24717
9.17 127.02 116.25893
9.18 131.21 116.27099
9.19 114.4 116.28333
9.2 97.57 116.29594
9.21 103.73 116.30881
9.22 117.88 116.32191
9.23 131.02 116.33523
9.24 115.15 116.34876
9.25 91.28 116.36249
9.26 83.39 116.37641
9.27 95.49 116.39051
9.28 105.58 116.40477
9.29 116.65 116.41919
9.3 127.72 116.43376
9.31 131.78 116.44847
9.32 129.82 116.46332
9.33 116.86 116.47829
9.34 131.88 116.49339
9.35 128.89 116.5086
9.36 128.89 116.52393
9.37 144.87 116.53936
9.38 147.85 116.55489
9.39 139.81 116.57051
9.4 130.76 116.58623
9.41 126.7 116.60204
9.42 136.62 116.61794
9.43 131.53 116.63394
9.44 125.43 116.65003
9.45 150.32 116.66621
9.46 146.19 116.68248
9.47 118.05 116.69883
9.48 122.9 116.71527
9.49 136.74 116.73179
9.5 138.56 116.7484
9.51 143.36 116.7651
9.52 134.16 116.7819
9.53 132.94 116.79879
9.54 128.7 116.8158
9.55 119.45 116.83293
9.56 120.19 116.85022
9.57 129.92 116.86774
9.58 132.62 116.88565
9.59 127.32 116.90397
9.6 127 116.92178
9.61 132.67 116.93928
9.62 136.32 116.95661
9.63 128.95 116.97382
9.64 124.58 116.99091
9.65 133.18 117.0079
9.66 128.77 117.02477
9.67 126.35 117.04158
9.68 145.91 117.05839
9.69 157.46 117.07521
9.7 148.99 117.09205
9.71 129.51 117.10888
9.72 114.01 117.12573
9.73 124.49 117.14258
9.74 137.96 117.15943
9.75 131.41 117.17629
9.76 128.85 117.19315
9.77 146.27 117.21001
9.78 155.68 117.22687
9.79 146.07 117.24373
9.8 142.44 117.26059
9.81 144.8 117.27744
9.82 152.14 117.2943
9.83 163.47 117.31115
9.84 168.78 117.32799
9.85 147.07 117.34483
9.86 125.35 117.36167
9.87 133.61 117.37849
9.88 133.86 117.39531
9.89 138.08 117.41213
9.9 132.3 117.42893
9.91 129.49 117.44573
9.92 134.67 117.46251
9.93 128.83 117.47929
9.94 121.98 117.49606
9.95 112.11 117.51281
9.96 108.22 117.52956
9.97 110.32 117.54629
9.98 97.4 117.56301
9.99 104.46 117.57972
10 129.51 117.59641
10.01 124.54 117.61309
10.02 112.55 117.62976
10.03 103.55 117.64641
10.04 102.53 117.66305
10.05 116.49 117.67967
10.06 114.44 117.69628
10.07 112.37 117.71287
10.08 112.28 117.72945
10.09 116.18 117.74601
10.1 136.06 117.76255
10.11 140.93 117.77908
10.12 125.77 117.79559
10.13 122.61 117.81209
10.14 131.42 117.82856
10.15 119.22 117.84502
10.16 99 117.86146
10.17 99.77 117.87788
10.18 100.52 117.89428
10.19 101.25 117.91067
10.2 107.97 117.92703
10.21 106.67 117.94338
10.22 97.36 117.9597
10.23 103.03 117.97601
10.24 117.69 117.99229
10.25 116.32 118.00856
10.26 127.95 118.0248
10.27 126.55 118.04102
10.28 107.15 118.05722
10.29 111.72 118.0734
10.3 123.28 118.08956
10.31 125.83 118.1057
10.32 134.36 118.12181
10.33 136.88 118.1379
10.34 132.38 118.15397
10.35 131.86 118.17001
10.36 133.34 118.18604
10.37 135.79 118.20204
10.38 122.24 118.21802
10.39 103.66 118.23398
10.4 111.08 118.24993
10.41 131.48 118.26585
10.42 148.86 118.28176
10.43 142.24 118.29765
10.44 136.59 118.31351
10.45 139.94 118.32936
10.46 128.27 118.34519
10.47 124.59 118.36102
10.48 143.9 118.37683
10.49 139.19 118.39264
10.5 121.47 118.40844
10.51 130.74 118.42423
10.52 149.99 118.44003
10.53 143.24 118.45582
10.54 146.47 118.47162
10.55 141.69 118.48742
10.56 133.9 118.50324
10.57 144.1 118.51907
10.58 160.28 118.53493
10.59 134.46 118.55082
10.6 129.62 118.56678
10.61 123.78 118.58282
10.62 107.92 118.59901
10.63 112.06 118.61553
10.64 120.18 118.63239
10.65 116.3 118.64867
10.66 137.4 118.66456
10.67 152.5 118.6802
10.68 136.59 118.69562
10.69 136.67 118.71082
10.7 131.74 118.72573
10.71 126.8 118.74026
10.72 123.86 118.75472
10.73 120.91 118.76941
10.74 126.95 118.78422
10.75 122.98 118.7991
10.76 103.01 118.81402
10.77 115.03 118.82898
10.78 116.05 118.84396
10.79 106.06 118.85896
10.8 111.06 118.87398
10.81 112.07 118.88902
10.82 106.06 118.90409
10.83 105.05 118.91917
10.84 101.04 118.93427
10.85 111.02 118.94934
10.86 117.01 118.96438
10.87 109.98 118.97941
10.88 111.96 118.99445
10.89 111.93 119.00953
10.9 120.91 119.02465
10.91 110.88 119.03981
10.92 121.85 119.05503
10.93 142.81 119.07031
10.94 123.78 119.0857
10.95 98.75 119.10129
10.96 105.72 119.11716
10.97 113.69 119.13333
10.98 128.66 119.14982
10.99 137.64 119.16667
11 124.61 119.18391
11.01 114.59 119.20159
11.02 122.57 119.21975
11.03 131.56 119.23849
11.04 125.55 119.25787
11.05 124.54 119.27804
11.06 125.54 119.29916
11.07 126.55 119.32151
11.08 111.56 119.34557
11.09 102.58 119.37261
11.1 107.6 119.40492
11.11 122.63 119.43828
11.12 123.67 119.4656
11.13 119.72 119.48919
11.14 100.78 119.51047
11.15 109.84 119.52989
11.16 119.92 119.54749
11.17 102.01 119.56337
11.18 111.1 119.57837
11.19 121.21 119.5933
11.2 114.33 119.6082
11.21 120.47 119.62308
11.22 124.62 119.63793
11.23 122.78 119.65276
11.24 125.95 119.66756
11.25 121.15 119.68233
11.26 120.35 119.69707
11.27 113.58 119.71179
11.28 111.82 119.72649
11.29 88.07 119.74115
11.3 57.35 119.75579
11.31 87.64 119.77039
11.32 111.96 119.78497
11.33 98.29 119.79952
11.34 96.65 119.81404
11.35 110.02 119.82852
11.36 122.42 119.84298
11.37 121.84 119.85739
11.38 126.28 119.87177
11.39 136.75 119.8861
11.4 126.24 119.90038
11.41 120.76 119.91461
11.42 122.31 119.92878
11.43 120.88 119.94285
11.44 129.47 119.95677
11.45 120.1 119.97045
11.46 115.76 119.98415
11.47 116.44 119.99808
11.48 106.16 120.01214
11.49 111.9 120.02629
11.5 133.68 120.04049
11.51 147 120.05474
11.52 137.62 120.06902
11.53 131.24 120.08334
11.54 146.87 120.09769
11.55 159.49 120.11207
11.56 130.11 120.12649
11.57 126.73 120.14095
11.58 122.35 120.15543
11.59 103.98 120.1699
11.6 120.6 120.18436
11.61 139.22 120.19881
11.62 144.84 120.21325
11.63 138.46 120.22769
11.64 129.09 120.24211
11.65 142.71 120.25654
11.66 140.33 120.27095
11.67 136.95 120.28536
11.68 128.57 120.29976
11.69 111.2 120.31415
11.7 129.82 120.32854
11.71 128.44 120.34293
11.72 101.06 120.35731
11.73 95.68 120.37168
11.74 83.3 120.38606
11.75 83.93 120.40043
11.76 100.55 120.41479
11.77 110.17 120.42916
11.78 114.79 120.44352
11.79 128.41 120.45789
11.8 131.04 120.47225
11.81 128.66 120.48661
11.82 143.28 120.50098
11.83 137.9 120.51534
11.84 137.52 120.52971
11.85 147.15 120.54408
11.86 147.77 120.55846
11.87 142.39 120.57283
11.88 129.01 120.58722
11.89 122.63 120.6016
11.9 102.26 120.616
11.91 104.88 120.6304
11.92 118.5 120.64481
11.93 137.12 120.65922
11.94 151.74 120.67365
11.95 137.37 120.68809
11.96 142.99 120.70254
11.97 143.61 120.717
11.98 138.23 120.73147
11.99 136.85 120.74595
12 138.48 120.76045
12.01 133.1 120.77497
12.02 147.72 120.78951
12.03 134.34 120.80411
12.04 108.96 120.81878
12.05 111.59 120.83354
12.06 120.21 120.84839
12.07 132.83 120.86334
12.08 141.45 120.8784
12.09 119.07 120.89363
12.1 108.7 120.90911
12.11 108.32 120.92492
12.12 106.94 120.94108
12.13 128.56 120.95763
12.14 130.18 120.97459
12.15 123.8 120.99201
12.16 120.43 121.00993
12.17 120.05 121.02842
12.18 125.67 121.04756
12.19 123.29 121.06751
12.2 119.91 121.08841
12.21 128.54 121.11047
12.22 122.16 121.13398
12.23 109.78 121.15946
12.24 102.4 121.18832
12.25 118.02 121.22301
12.26 121.65 121.25917
12.27 120.27 121.28996
12.28 116.89 121.31772
12.29 107.51 121.34391
12.3 114.13 121.36906
12.31 113.76 121.39329
12.32 120.38 121.41686
12.33 124 121.44076
12.34 119.88 121.46605
12.35 115.64 121.49315
12.36 112.37 121.52272
12.37 118.09 121.55644
12.38 120.79 121.59749
12.39 121.47 121.64106
12.4 121.14 121.67605
12.41 118.78 121.70573
12.42 131.41 121.73219
12.43 143.02 121.75598
12.44 127.62 121.77713
12.45 110.19 121.79639
12.46 125.75 121.81538
12.47 144.29 121.83452
12.48 159.82 121.85381
12.49 163.32 121.87326
12.5 148.82 121.89288
12.51 144.29 121.91267
12.52 146.75 121.93264
12.53 127.19 121.9528
12.54 106.61 121.97316
12.55 110.02 121.99371
12.56 116.41 122.01448
12.57 95.78 122.03547
12.58 75.14 122.05668
12.59 94.48 122.07814
12.6 123.81 122.09985
12.61 124.12 122.12181
12.62 127.42 122.14405
12.63 141.69 122.16657
12.64 154.96 122.18939
12.65 146.2 122.21251
12.66 146.43 122.23596
12.67 140.65 122.25975
12.68 124.85 122.2839
12.69 119.04 122.30841
12.7 128.21 122.33331
12.71 132.36 122.35862
12.72 113.5 122.38436
12.73 101.63 122.41054
12.74 123.73 122.43719
12.75 143.83 122.46434
12.76 128.91 122.49201
12.77 126.97 122.52022
12.78 130.03 122.549
12.79 137.06 122.5784
12.8 149.08 122.60843
12.81 146.09 122.63914
12.82 134.08 122.67056
12.83 127.06 122.70274
12.84 145.03 122.73572
12.85 165.98 122.76957
12.86 152.91 122.80433
12.87 134.84 122.84008
12.88 145.75 122.87689
12.89 144.64 122.91485
12.9 118.52 122.95407
12.91 101.39 122.99469
12.92 100.24 123.03684
12.93 111.08 123.08072
12.94 137.91 123.12655
12.95 134.73 123.17461
12.96 125.53 123.22525
12.97 127.31 123.27891
12.98 110.09 123.3361
12.99 98.85 123.39749
13 105.6 123.46391
13.01 126.33 123.53637
13.02 136.06 123.6161
13.03 144.77 123.70466
13.04 139.47 123.80391
13.05 124.15 123.91613
13.06 118.82 124.0441
13.07 135.48 124.19115
13.08 152.13 124.36126
13.09 151.77 124.55918
13.1 152.39 124.79056
13.11 163 125.06202
13.12 151.6 125.3813
13.13 138.19 125.7574
13.14 131.76 126.20068
13.15 147.33 126.72303
13.16 161.88 127.33797
13.17 162.42 128.06074
13.18 145.95 128.90837
13.19 138.46 129.89973
13.2 142.97 131.05556
13.21 135.46 132.39838
13.22 128.95 133.95241
13.23 125.42 135.74335
13.24 130.88 137.79808
13.25 140.33 140.14429
13.26 151.76 142.80992
13.27 163.19 145.82261
13.28 158.61 149.20903
13.29 152.01 152.99409
13.3 151.41 157.19792
13.31 149.79 161.83513
13.32 165.16 166.9178
13.33 176.53 172.45104
13.34 168.88 178.43154
13.35 168.22 184.84668
13.36 191.55 191.67359
13.37 211.87 198.87796
13.38 218.18 206.41303
13.39 223.48 214.21938
13.4 231.77 222.22484
13.41 230.05 230.34487
13.42 233.32 238.48332
13.43 236.59 246.53365
13.44 243.84 254.38066
13.45 249.08 261.90273
13.46 255.31 268.97449
13.47 276.53 275.46992
13.48 289.74 281.26569
13.49 280.94 286.24471
13.5 271.14 290.30008
13.51 275.32 293.33895
13.52 264.49 295.28638
13.53 254.66 296.08868
13.54 264.82 295.71632
13.55 261.96 294.16579
13.56 265.1 291.46053
13.57 268.23 287.65051
13.58 257.35 282.81066
13.59 242.46 277.03818
13.6 244.56 270.44957
13.61 252.65 263.17667
13.62 248.74 255.3521
13.63 226.81 247.10713
13.64 210.88 238.58679
13.65 217.94 229.93049
13.66 213.99 221.26816
13.67 209.03 212.71828
13.68 224.07 204.38694
13.69 223.09 196.3664
13.7 207.11 188.73211
13.71 197.12 181.54325
13.72 193.12 174.84336
13.73 178.11 168.66108
13.74 151.1 163.01125
13.75 149.07 157.89632
13.76 131.04 153.30801
13.77 139 149.22823
13.78 164.96 145.63177
13.79 167.9 142.48835
13.8 160.84 139.76374
13.81 152.77 137.42126
13.82 146.7 135.42325
13.83 148.61 133.73221
13.84 141.52 132.31172
13.85 121.42 131.12713
13.86 117.32 130.14613
13.87 130.2 129.33915
13.88 129.08 128.67954
13.89 119.96 128.14362
13.9 110.82 127.71063
13.91 114.68 127.36264
13.92 143.53 127.08432
13.93 141.38 126.86273
13.94 133.21 126.68707
13.95 139.05 126.54839
13.96 130.87 126.43941
13.97 114.69 126.3542
13.98 113.5 126.28801
13.99 109.3 126.23707
14 117.1 126.1984
14.01 124.89 126.16966
14.02 114.68 126.14902
14.03 122.46 126.13508
14.04 131.23 126.12676
14.05 127 126.12321
14.06 126.76 126.1238
14.07 123.51 126.12803
14.08 132.26 126.13554
14.09 132 126.14603
14.1 124.74 126.15927
14.11 131.47 126.17509
14.12 126.19 126.19335
14.13 114.91 126.21395
14.14 120.63 126.23679
14.15 128.33 126.26181
14.16 120.04 126.28895
14.17 121.73 126.31816
14.18 123.42 126.34942
14.19 112.11 126.38269
14.2 99.79 126.41795
14.21 95.46 126.45518
14.22 93.13 126.49439
14.23 87.79 126.53555
14.24 112.45 126.57868
14.25 131.11 126.62378
14.26 124.75 126.67085
14.27 123.4 126.71991
14.28 120.03 126.77098
14.29 112.67 126.82409
14.3 109.3 126.87925
14.31 108.92 126.93649
14.32 116.54 126.99585
14.33 128.15 127.05737
14.34 111.76 127.12109
14.35 97.36 127.18706
14.36 116.96 127.25532
14.37 140.56 127.32594
14.38 138.15 127.39896
14.39 120.73 127.47446
14.4 120.31 127.55252
14.41 131.89 127.63321
14.42 125.46 127.71662
14.43 123.03 127.80284
14.44 134.59 127.89196
14.45 140.15 127.98412
14.46 133.71 128.07944
14.47 121.26 128.17804
14.48 110.81 128.28004
14.49 107.35 128.38557
14.5 127.89 128.4948
14.51 134.42 128.60786
14.52 121.95 128.72493
14.53 123.48 128.8462
14.54 109 128.97188
14.55 103.52 129.10223
14.56 105.04 129.23757
14.57 122.55 129.37844
14.58 125.06 129.52572
14.59 113.56 129.67855
14.6 104.06 129.83495
14.61 98.56 129.99583
14.62 97.06 130.16188
14.63 107.55 130.33345
14.64 115.03 130.51092
14.65 100.52 130.69486
14.66 114 130.88591
14.67 131.47 131.08445
14.68 127.95 131.29089
14.69 119.42 131.50567
14.7 118.89 131.72925
14.71 110.35 131.96215
14.72 108.81 132.20493
14.73 111.27 132.45822
14.74 118.72 132.72272
14.75 111.17 132.99923
14.76 111.62 133.28865
14.77 129.07 133.59201
14.78 124.51 133.91055
14.79 121.95 134.2457
14.8 119.39 134.5992
14.81 117.83 134.97312
14.82 118.26 135.37001
14.83 120.69 135.793
14.84 117.11 136.24592
14.85 116.54 136.73357
14.86 123.96 137.26187
14.87 116.38 137.8382
14.88 118.79 138.47175
14.89 124.21 139.17392
14.9 114.62 139.95879
14.91 117.03 140.84369
14.92 107.44 141.85006
14.93 98.84 143.00413
14.94 90.24 144.33786
14.95 102.64 145.88999
14.96 121.04 147.70719
14.97 116.44 149.84537
14.98 120.83 152.37103
14.99 134.22 155.3628
15 146.61 158.91296
15.01 158 163.12905
15.02 152.38 168.13541
15.03 141.76 174.07466
15.04 145.15 181.10903
15.05 160.52 189.42137
15.06 171.9 199.21592
15.07 174.28 210.71849
15.08 188.65 224.17609
15.09 201.02 239.85497
15.1 213.39 258.03934
15.11 220.76 279.02867
15.12 253.13 303.1327
15.13 285.49 330.66589
15.14 316.86 361.94052
15.15 373.22 397.25839
15.16 408.58 436.90103
15.17 440.94 481.11868
15.18 491.29 530.11831
15.19 550.65 584.05072
15.2 618 642.99714
15.21 705.36 706.95582
15.22 806.71 775.82904
15.23 894.06 849.41114
15.24 970.41 927.37819
15.25 1062.75 1009.28
15.26 1143.1 1094.53494
15.27 1268.45 1182.42831
15.28 1379.79 1272.11471
15.29 1470.13 1362.62466
15.3 1549.47 1452.87588
15.31 1629.81 1541.68916
15.32 1714.15 1627.80876
15.33 1834.49 1709.92719
15.34 1929.83 1786.71386
15.35 1996.16 1856.84737
15.36 2056.5 1919.05062
15.37 2110.83 1972.12808
15.38 2141.17 2015.00424
15.39 2129.5 2046.76177
15.4 2135.83 2066.67746
15.41 2141.16 2074.25385
15.42 2111.49 2069.2439
15.43 2094.82 2051.66641
15.44 2062.14 2021.81037
15.45 2001.47 1980.22746
15.46 1934.8 1927.71284
15.47 1867.12 1865.27562
15.48 1770.45 1794.10117
15.49 1675.77 1715.50779
15.5 1596.1 1630.90094
15.51 1520.42 1541.72733
15.52 1446.74 1449.43162
15.53 1356.06 1355.41723
15.54 1257.38 1261.01253
15.55 1172.71 1167.44313
15.56 1092.03 1075.81037
15.57 998.35 987.07602
15.58 912.66 902.0528
15.59 845.98 821.40035
15.6 789.3 745.62598
15.61 733.62 675.08983
15.62 672.94 610.0135
15.63 615.25 550.49169
15.64 560.57 496.50609
15.65 528.89 447.94065
15.66 503.2 404.59781
15.67 443.52 366.21479
15.68 381.83 332.47953
15.69 335.15 303.04565
15.7 309.47 277.54623
15.71 273.78 255.60591
15.72 240.1 236.85124
15.73 220.41 220.91928
15.74 198.72 207.46429
15.75 189.04 196.16274
15.76 196.35 186.71666
15.77 194.67 178.85564
15.78 178.98 172.33762
15.79 175.3 166.94862
15.8 171.61 162.50173
15.81 155.92 158.83554
15.82 122.24 155.81218
15.83 102.55 153.31506
15.84 116.87 151.24658
15.85 133.18 149.52578
15.86 129.49 148.08614
15.87 122.81 146.87346
15.88 122.12 145.84402
15.89 124.44 144.96296
15.9 125.75 144.20185
15.91 119.07 143.53691
15.92 121.38 142.95098
15.93 123.69 142.43054
15.94 116.01 141.96484
15.95 116.33 141.54562
15.96 117.64 141.16653
15.97 118.96 140.82246
15.98 121.27 140.50938
15.99 115.59 140.2241
16 117.91 139.96412
16.01 132.22 139.72739
16.02 141.54 139.5123
16.03 141.86 139.31749
16.04 144.17 139.14186
16.05 149.49 138.98448
16.06 134.81 138.84457
16.07 128.13 138.72146
16.08 147.45 138.61459
16.09 138.77 138.52348
16.1 129.09 138.44771
16.11 131.41 138.38692
16.12 129.73 138.34084
16.13 127.05 138.3092
16.14 123.37 138.29183
16.15 143.69 138.28858
16.16 156.02 138.29934
16.17 139.34 138.32406
16.18 133.66 138.36272
16.19 139.99 138.41535
16.2 141.31 138.48202
16.21 141.64 138.56283
16.22 131.96 138.65795
16.23 148.29 138.76757
16.24 166.61 138.89193
16.25 149.94 139.03133
16.26 137.27 139.18612
16.27 138.6 139.35672
16.28 131.93 139.5436
16.29 129.25 139.7473
16.3 132.58 139.96833
16.31 125.92 140.20744
16.32 133.25 140.46547
16.33 148.58 140.74338
16.34 141.91 141.04229
16.35 121.24 141.36355
16.36 111.58 141.70875
16.37 110.91 142.0798
16.38 117.24 142.47901
16.39 125.58 142.90919
16.4 135.92 143.37381
16.41 131.25 143.87715
16.42 134.59 144.42449
16.43 140.93 145.02243
16.44 134.27 145.67912
16.45 119.6 146.40476
16.46 110.94 147.212
16.47 111.28 148.1165
16.48 103.63 149.13768
16.49 113.97 150.29944
16.5 127.31 151.63109
16.51 141.65 153.16836
16.52 143 154.9549
16.53 131.34 157.04437
16.54 146.69 159.5
16.55 151.03 162.39736
16.56 149.38 165.82625
16.57 146.73 169.89248
16.58 138.07 174.71982
16.59 152.42 180.45193
16.6 181.77 187.25415
16.61 197.12 195.31523
16.62 204.47 204.84886
16.63 212.83 216.09465
16.64 222.18 229.31858
16.65 229.53 244.81288
16.66 248.88 262.89496
16.67 273.24 283.90537
16.68 308.59 308.20468
16.69 344.95 336.16885
16.7 379.3 368.18228
16.71 414.66 404.6321
16.72 444.02 445.89826
16.73 498.38 492.34269
16.74 566.74 544.29727
16.75 630.1 602.05039
16.76 692.46 665.83221
16.77 769.82 735.7995
16.78 855.18 812.02
16.79 944.54 894.45713
16.8 1058.91 982.95538
16.81 1148.27 1077.22725
16.82 1241.63 1176.84232
16.83 1367 1281.21911
16.84 1493.37 1389.62047
16.85 1600.73 1501.15301
16.86 1732.1 1614.77105
16.87 1855.47 1729.28551
16.88 1970.84 1843.37784
16.89 2090.2 1955.61913
16.9 2232.57 2064.49414
16.91 2347.94 2168.43019
16.92 2459.32 2265.83033
16.93 2516.69 2355.11042
16.94 2557.06 2434.73944
16.95 2608.43 2503.28223
16.96 2647.81 2559.44341
16.97 2682.18 2602.11087
16.98 2702.55 2630.39682
16.99 2703.93 2643.67377
17 2695.31 2641.60283
17.01 2654.68 2624.15182
17.02 2601.06 2591.60117
17.03 2556.44 2544.5351
17.04 2463.81 2483.8205
17.05 2383.19 2410.58159
17.06 2300.57 2326.15546
17.07 2216.95 2232.04497
17.08 2109.33 2129.86909
17.09 1987.71 2021.3119
17.1 1870.09 1908.07329
17.11 1770.47 1791.82459
17.12 1647.86 1674.16911
17.13 1561.24 1556.60906
17.14 1447.62 1440.51892
17.15 1330 1327.12541
17.16 1230.39 1217.4938
17.17 1136.77 1112.52006
17.18 1045.16 1012.92835
17.19 972.54 919.27337
17.2 887.93 831.94692
17.21 819.31 751.1879
17.22 740.7 677.09531
17.23 661.09 609.64329
17.24 588.47 548.69773
17.25 538.86 494.03364
17.26 493.25 445.35261
17.27 451.64 402.29996
17.28 412.02 364.48091
17.29 372.41 331.47546
17.3 339.8 302.8517
17.31 311.19 278.17731
17.32 278.58 257.02919
17.33 268.97 239.00124
17.34 261.36 223.71035
17.35 246.75 210.80066
17.36 225.14 199.94541
17.37 207.53 190.84787
17.38 195.92 183.2446
17.39 174.31 176.90272
17.4 168.7 171.61854
17.41 172.09 167.21594
17.42 170.48 163.54416
17.43 162.87 160.47509
17.44 149.26 157.90096
17.45 140.65 155.7319
17.46 154.04 153.89361
17.47 161.43 152.32511
17.48 150.82 150.97673
17.49 152.21 149.80824
17.5 165.61 148.78749
17.51 172 147.88985
17.52 154.39 147.09496
17.53 138.78 146.38691
17.54 144.17 145.75351
17.55 136.56 145.18556
17.56 120.95 144.67627
17.57 126.34 144.22094
17.58 138.73 143.81654
17.59 140.12 143.46158
17.6 119.51 143.15609
17.61 106.9 142.90151
17.62 118.28 142.70071
17.63 125.67 142.55805
17.64 122.06 142.47956
17.65 121.45 142.47307
17.66 124.84 142.54847
17.67 128.22 142.71794
17.68 125.61 142.99628
17.69 140 143.40118
17.7 153.38 143.95362
17.71 151.77 144.67813
17.72 154.15 145.60321
17.73 144.54 146.76158
17.74 143.92 148.19049
17.75 145.31 149.93191
17.76 145.69 152.03267
17.77 148.07 154.54447
17.78 155.45 157.52376
17.79 160.83 161.03144
17.8 161.21 165.13238
17.81 145.59 169.89469
17.82 156.97 175.38881
17.83 190.35 181.68624
17.84 201.73 188.8581
17.85 201.11 196.97332
17.86 199.48 206.09667
17.87 219.86 216.2864
17.88 236.23 227.5918
17.89 255.6 240.05058
17.9 280.98 253.6861
17.91 300.35 268.50463
17.92 319.72 284.49272
17.93 344.09 301.6147
17.94 374.46 319.81053
17.95 392.82 338.99415
17.96 401.19 359.05226
17.97 428.56 379.84108
17.98 453.92 401.18953
17.99 482.28 422.90086
18 517.65 444.75258
18.01 556.01 466.49939
18.02 589.37 487.8767
18.03 619.72 508.60473
18.04 644.08 528.39373
18.05 659.44 546.95009
18.06 666.79 563.98295
18.07 674.14 579.21136
18.08 696.5 592.37191
18.09 711.85 603.22653
18.1 719.19 611.57026
18.11 716.54 617.23846
18.12 705.89 620.11319
18.13 707.23 620.12827
18.14 699.57 617.27239
18.15 682.91 611.59028
18.16 667.25 603.18151
18.17 656.59 592.19721
18.18 638.93 578.83476
18.19 609.26 563.33097
18.2 597.59 545.95413
18.21 585.92 526.99475
18.22 560.25 506.75756
18.23 531.58 485.55332
18.24 500.91 463.69044
18.25 481.23 441.46806
18.26 459.55 419.17016
18.27 429.87 397.06061
18.28 410.19 375.37941
18.29 394.5 354.34001
18.3 374.81 334.12765
18.31 368.13 314.89859
18.32 343.43 296.78017
18.33 324.74 279.87158
18.34 304.04 264.24528
18.35 290.35 249.9489
18.36 287.65 237.00757
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31.79 240.51 250.9318
31.8 237.64 247.85511
31.81 230.77 244.87567
31.82 223.9 242.02389
31.83 229.03 239.32754
31.84 218.15 236.81151
31.85 211.27 234.4975
31.86 205.4 232.40383
31.87 201.52 230.54526
31.88 201.64 228.93286
31.89 202.76 227.57388
31.9 206.88 226.47168
31.91 200.99 225.62576
31.92 189.11 225.03174
31.93 186.22 224.68143
31.94 188.33 224.56288
31.95 187.45 224.66057
31.96 186.56 224.95594
31.97 181.67 225.42709
31.98 187.77 226.04908
31.99 191.88 226.79442
32 184.98 227.63333
32.01 181.09 228.5342
32.02 180.19 229.46401
32.03 194.29 230.38878
32.04 196.39 231.2741
32.05 194.49 232.0856
32.06 189.59 232.78958
32.07 184.68 233.35351
32.08 177.78 233.74667
32.09 179.87 233.94065
32.1 185.96 233.90991
32.11 179.05 233.63222
32.12 169.14 233.08902
32.13 171.23 232.26567
32.14 177.32 231.15165
32.15 177.4 229.74063
32.16 169.48 228.03036
32.17 158.57 226.0222
32.18 165.65 223.72125
32.19 178.73 221.14238
32.2 175.8 218.29832
32.21 171.88 215.20469
32.22 172.96 211.8803
32.23 169.03 208.34576
32.24 166.1 204.62403
32.25 166.17 200.73988
32.26 158.24 196.71915
32.27 159.31 192.58855
32.28 155.38 188.37493
32.29 147.44 184.10505
32.3 143.51 179.80528
32.31 141.57 175.50127
32.32 144.63 171.21819
32.33 142.69 166.97967
32.34 135.75 162.808
32.35 123.8 158.72402
32.36 117.86 154.74696
32.37 117.91 150.8944
32.38 118.97 147.18224
32.39 124.02 143.62463
32.4 127.07 140.23394
32.41 125.11 137.02084
32.42 126.16 133.99426
32.43 128.2 131.16152
32.44 120.25 128.52834
32.45 121.29 126.09898
32.46 122.33 123.87628
32.47 121.37 121.86181
32.48 121.4 120.05596
32.49 118.44 118.45803
32.5 117.47 117.06641
32.51 117.51 115.87862
32.52 117.54 114.8915
32.53 112.57 114.10124
32.54 105.59 113.50353
32.55 106.62 113.09363
32.56 116.65 112.86648
32.57 127.67 112.81674
32.58 132.69 112.93884
32.59 124.71 113.22709
32.6 114.73 113.67566
32.61 102.75 114.27862
32.62 98.76 115.02999
32.63 104.77 115.92371
32.64 119.79 116.95366
32.65 115.8 118.11366
32.66 106.81 119.39743
32.67 115.81 120.79859
32.68 116.82 122.31061
32.69 116.82 123.92673
32.7 122.82 125.64025
32.71 115.83 127.44485
32.72 114.82 129.3332
32.73 122.82 131.29773
32.74 122.82 133.33062
32.75 111.81 135.42365
32.76 122.8 137.56829
32.77 127.79 139.75559
32.78 124.78 141.97614
32.79 125.77 144.22
32.8 118.76 146.47668
32.81 111.74 148.73511
32.82 118.72 150.98363
32.83 123.7 153.20999
32.84 123.68 155.40135
32.85 125.66 157.54432
32.86 122.63 159.62501
32.87 123.61 161.62908
32.88 125.58 163.54187
32.89 129.55 165.3485
32.9 126.52 167.03402
32.91 130.49 168.58357
32.92 133.45 169.98263
32.93 132.41 171.21719
32.94 133.37 172.27404
32.95 132.33 173.14098
32.96 140.29 173.80712
32.97 149.25 174.26305
32.98 140.2 174.50113
32.99 129.16 174.51561
33 127.11 174.30281
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 323
