#------------------------------------------------------------------------------
#$Date: 2025-08-18 18:33:07 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/60/1546045.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_1546045
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_melting_point          339.15
_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            8
_cell_length_a                   17.06176(86)
_cell_length_b                   6.03613(38)
_cell_length_c                   13.9083(16)
_cell_measurement_temperature    298
_cell_volume                     1432.4(2)
_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             608
_exptl_crystal_recrystallization_method 'solid state recrystallization'
_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        31.000000
_pd_meas_2theta_range_min        6.000000
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        31.00000
_pd_proc_2theta_range_min        6.00000
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        4.74
_pd_proc_ls_prof_wR_expected     2.87
_pd_proc_ls_prof_wR_factor       6.49
_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   2.260
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.19
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c7sc00168a2.cif
_cod_data_source_block           Coumarin_III_RT
_cod_original_cell_volume        1432.38(20)
_cod_database_code               1546045
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 -0.113688 0.1472668 -0.2520285 1 1
C2 C 4 -0.124156 -0.02074664 -0.1882435 1 1
C3 C 4 -0.1525875 0.3575271 -0.2393112 1 1
C4 C 4 -0.1738902 0.00622498 -0.1061914 1 1
C5 C 4 -0.2117038 0.2114896 -0.09351331 1 1
C6 C 4 -0.1870002 -0.1613206 -0.03768071 1 1
C7 C 4 -0.2608879 0.2518202 -0.01542744 1 1
C8 C 4 -0.2365917 -0.1241882 0.03966837 1 1
C9 C 4 -0.2733119 0.08279892 0.05081331 1 1
C10 C 4 0.01758319 0.1816916 -0.02893236 1 1
C11 C 4 0.007451904 0.02018557 0.0380637 1 1
C12 C 4 -0.0209703 0.3933105 -0.02046278 1 1
C13 C 4 -0.04275367 0.05516534 0.1192725 1 1
C14 C 4 -0.08105357 0.2609809 0.1274427 1 1
C15 C 4 -0.05531644 -0.1048249 0.1913423 1 1
C16 C 4 -0.1310275 0.3073342 0.2041411 1 1
C17 C 4 -0.1039435 -0.0588451 0.2687361 1 1
C18 C 4 -0.1421112 0.1465932 0.2747902 1 1
O1 O 4 -0.2013214 0.3789169 -0.1589883 1 1
O2 O 4 -0.147259 0.5211543 -0.2912708 1 1
O3 O 4 -0.0694233 0.4241373 0.05981745 1 1
O4 O 4 -0.01496483 0.5507978 -0.07575348 1 1
H1 H 4 -0.07460326 0.1322532 -0.3137688 1 1
H2 H 4 -0.09352943 -0.1782207 -0.1978538 1 1
H3 H 4 -0.1571059 -0.319698 -0.04683779 1 1
H4 H 4 -0.2884995 0.413723 -0.007137795 1 1
H5 H 4 -0.2469389 -0.2548638 0.09237523 1 1
H6 H 4 -0.3113488 0.1134501 0.1124034 1 1
H7 H 4 0.05597019 0.159661 -0.09092524 1 1
H8 H 4 0.03755206 -0.1387564 0.03160774 1 1
H9 H 4 -0.02628676 -0.264751 0.1843771 1 1
H10 H 4 -0.1603937 0.4677841 0.2080819 1 1
H11 H 4 -0.1130615 -0.183213 0.3246573 1 1
H12 H 4 -0.1819676 0.1806824 0.3341301 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 121.05
C2 C1 H1 122.14
C3 C1 H1 116.78
C1 C2 C4 120.89
C1 C2 H2 120.42
C4 C2 H2 118.68
C1 C3 O1 116.91
C1 C3 O2 126.98
O1 C3 O2 116.11
C2 C4 C5 118.14
C2 C4 C6 123.52
C5 C4 C6 118.34
C4 C5 C7 121.81
C4 C5 O1 120.39
C7 C5 O1 117.79
C4 C6 C8 120.40
C4 C6 H3 118.45
C8 C6 H3 121.16
C5 C7 C9 118.67
C5 C7 H4 119.92
C9 C7 H4 121.42
C6 C8 C9 120.06
C6 C8 H5 120.20
C9 C8 H5 119.74
C7 C9 C8 120.72
C7 C9 H6 119.11
C8 C9 H6 120.16
C3 O1 C5 122.61
C11 C10 C12 121.42
C11 C10 H7 122.05
C12 C10 H7 116.52
C10 C11 C13 120.69
C10 C11 H8 120.92
C13 C11 H8 118.38
C10 C12 O3 116.86
C10 C12 O4 126.67
O3 C12 O4 116.46
C11 C13 C14 118.09
C11 C13 C15 123.43
C14 C13 C15 118.48
C13 C14 C16 121.51
C13 C14 O3 120.61
C16 C14 O3 117.88
C13 C15 C17 120.41
C13 C15 H9 118.37
C17 C15 H9 121.22
C14 C16 C18 118.87
C14 C16 H10 119.81
C18 C16 H10 121.32
C15 C17 C18 120.07
C15 C17 H11 120.02
C18 C17 H11 119.91
C16 C18 C17 120.66
C16 C18 H12 119.17
C17 C18 H12 120.15
C12 O3 C14 122.31
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.3592
C1 C3 1.4431
C1 H1 1.0910
C2 C4 1.4314
C2 H2 1.0929
C3 O1 1.3986
C3 O2 1.2272
C4 C5 1.4080
C4 C6 1.4074
C5 C7 1.3939
C5 O1 1.3719
C6 C8 1.3869
C6 H3 1.0910
C7 C9 1.3909
C7 H4 1.0910
C8 C9 1.4063
C8 H5 1.0912
C9 H6 1.0905
C10 C11 1.3596
C10 C12 1.4416
C10 H7 1.0909
C11 C13 1.4332
C11 H8 1.0919
C12 O3 1.4017
C12 O4 1.2270
C13 C14 1.4083
C13 C15 1.4083
C14 C16 1.3940
C14 O3 1.3762
C15 C17 1.3871
C15 H9 1.0893
C16 C18 1.3938
C16 H10 1.0918
C17 C18 1.4032
C17 H11 1.0921
C18 H12 1.0890
loop_
_pd_proc_2theta_corrected
_pd_proc_intensity_total
_pd_calc_intensity_total
6 200.13882 196.9497
6.01 219.29701 197.36408
6.02 250.45923 197.77792
6.03 242.62546 198.19123
6.04 228.79565 198.60401
6.05 227.96976 199.01627
6.06 237.14774 199.42799
6.07 218.32957 199.83918
6.08 180.51518 200.24984
6.09 199.70456 200.65998
6.1 229.89765 201.06958
6.11 241.09441 201.47866
6.12 245.2948 201.88721
6.13 251.49878 202.29523
6.14 241.70632 202.70272
6.15 237.91736 203.10969
6.16 251.13187 203.51612
6.17 230.34981 203.92203
6.18 227.57113 204.32742
6.19 223.7958 204.73228
6.2 224.02377 205.13661
6.21 242.25501 205.54041
6.22 252.48947 205.94369
6.23 255.72711 206.34645
6.24 243.96788 206.74867
6.25 244.21176 207.15038
6.26 252.4587 207.55156
6.27 245.70865 207.95221
6.28 229.96158 208.35234
6.29 224.21744 208.75195
6.3 229.47619 209.15103
6.31 236.7378 209.54959
6.32 232.00223 209.94762
6.33 224.26942 210.34514
6.34 235.53934 210.74213
6.35 232.81195 211.13859
6.36 237.08721 211.53454
6.37 237.36507 211.92996
6.38 221.6455 212.32487
6.39 208.92846 212.71925
6.4 198.2139 213.11311
6.41 212.50178 213.50644
6.42 244.79206 213.89926
6.43 251.0847 214.29156
6.44 220.37967 214.68334
6.45 212.67691 215.07459
6.46 240.97639 215.46533
6.47 275.27807 215.85555
6.48 290.5819 216.24525
6.49 271.88785 216.77248
6.5 246.19587 217.16276
6.51 238.50592 217.55256
6.52 220.81796 217.94187
6.53 217.13196 218.33069
6.54 221.44786 218.71902
6.55 224.76564 219.10687
6.56 212.08524 219.49423
6.57 193.40662 219.88111
6.58 200.72976 220.26751
6.59 212.0546 220.65342
6.6 217.3811 221.03885
6.61 219.70922 221.42381
6.62 205.03892 221.80829
6.63 203.37017 222.19229
6.64 217.70291 222.57581
6.65 234.03712 222.95886
6.66 256.37274 223.34144
6.67 258.70973 223.72354
6.68 231.04807 224.10518
6.69 227.38769 224.48635
6.7 248.72857 224.86704
6.71 256.07067 225.24728
6.72 245.41393 225.62705
6.73 238.75832 226.00635
6.74 215.10381 226.3852
6.75 193.45034 226.76358
6.76 195.79788 227.14151
6.77 206.14638 227.51898
6.78 222.49582 227.89599
6.79 223.84613 228.27256
6.8 224.19729 228.64867
6.81 243.54925 229.02433
6.82 237.90197 229.39955
6.83 218.25541 229.77433
6.84 222.60954 230.14866
6.85 237.9643 230.52255
6.86 250.31965 230.896
6.87 245.67557 231.26902
6.88 236.03199 231.64161
6.89 239.3889 232.01376
6.9 255.74623 232.38549
6.91 249.10396 232.75679
6.92 243.46204 233.12767
6.93 257.82043 233.49813
6.94 247.17909 233.86818
6.95 226.53797 234.23781
6.96 217.89705 234.66879
6.97 225.25626 235.11374
6.98 258.61559 235.48437
6.99 265.97498 235.85465
7 243.33439 236.2246
7.01 232.69378 236.59421
7.02 249.05312 236.96349
7.03 274.41235 237.33244
7.04 268.77145 237.70109
7.05 247.13036 238.06942
7.06 254.48905 238.43745
7.07 253.84747 238.80519
7.08 249.20559 239.17264
7.09 244.56337 239.53981
7.1 248.92075 239.90671
7.11 240.27771 240.27335
7.12 234.6342 240.63973
7.13 242.99018 241.00587
7.14 241.34561 241.37178
7.15 251.70045 241.73746
7.16 257.05465 242.10293
7.17 253.40818 242.4682
7.18 249.76099 242.83328
7.19 240.11305 243.19817
7.2 237.46431 243.56291
7.21 233.81473 243.92749
7.22 219.16428 244.29193
7.23 232.5129 244.65626
7.24 236.86056 245.02047
7.25 230.20722 245.38459
7.26 227.55284 245.74864
7.27 241.89737 246.11264
7.28 256.24078 246.47659
7.29 251.58302 246.84053
7.3 261.92405 247.20448
7.31 282.26384 247.56845
7.32 262.60233 247.93247
7.33 250.9395 248.29656
7.34 264.27529 248.66076
7.35 268.60968 249.02508
7.36 279.94261 249.38956
7.37 242.27404 249.75423
7.38 217.60394 250.11911
7.39 235.93226 250.48425
7.4 236.25897 250.84968
7.41 251.58401 251.21544
7.42 251.90736 251.58157
7.43 238.22897 251.94811
7.44 245.5488 252.31511
7.45 241.8668 252.68262
7.46 227.18294 253.05068
7.47 220.49717 253.41936
7.48 237.80946 253.78872
7.49 251.11977 254.15881
7.5 258.42804 254.5297
7.51 269.73425 254.90147
7.52 260.03835 255.27419
7.53 243.3403 255.64794
7.54 238.64005 256.02281
7.55 244.93758 256.3989
7.56 251.23283 256.77631
7.57 247.52576 257.15513
7.58 228.81634 257.5355
7.59 224.10453 257.91754
7.6 226.39027 258.30139
7.61 229.67354 258.6872
7.62 240.95429 259.07513
7.63 231.23247 259.46536
7.64 230.50806 259.85811
7.65 217.781 260.25361
7.66 201.05126 260.65211
7.67 198.31879 261.05394
7.68 213.58356 261.45944
7.69 215.84553 261.86906
7.7 232.10464 262.28332
7.71 245.36087 262.70288
7.72 245.61416 263.12855
7.73 233.86449 263.56135
7.74 216.1118 264.00258
7.75 227.35606 264.45389
7.76 243.59723 264.9174
7.77 264.83526 265.39581
7.78 275.07012 265.89255
7.79 271.30176 266.41199
7.8 287.53014 266.95963
7.81 302.75522 267.54238
7.82 280.97696 268.16883
7.83 257.19533 268.8496
7.84 249.41027 269.59765
7.85 271.62174 270.42868
7.86 256.82972 271.36149
7.87 237.03415 272.41833
7.88 240.23499 273.62521
7.89 233.43221 275.01215
7.9 230.62575 276.61332
7.91 235.81559 278.46704
7.92 236.00168 280.61558
7.93 232.18398 283.10476
7.94 235.36245 285.98328
7.95 243.53704 289.30175
7.96 272.70772 293.1114
7.97 292.87445 297.46253
7.98 297.03717 302.40256
7.99 296.19587 307.97386
8 303.35048 314.21135
8.01 303.50097 321.13994
8.02 294.64731 328.77193
8.03 301.78944 337.10439
8.04 295.92733 346.11685
8.05 327.06094 355.76918
8.06 336.19023 365.9999
8.07 320.31515 376.725
8.08 343.43566 387.83739
8.09 382.55172 399.2069
8.1 419.6633 410.681
8.11 408.77035 422.08622
8.12 409.87283 433.23038
8.13 417.9707 443.90579
8.14 423.06391 453.89365
8.15 419.15243 462.97008
8.16 438.23622 470.91399
8.17 463.31524 477.51706
8.18 449.38943 482.59527
8.19 430.45877 486.00117
8.2 436.52321 487.63516
8.21 456.58271 487.45377
8.22 450.63724 485.47345
8.23 430.68674 481.76907
8.24 435.73117 476.46727
8.25 452.77051 469.73646
8.26 423.8047 461.77477
8.27 400.8337 452.79827
8.28 407.85748 443.03022
8.29 404.87599 432.69234
8.3 408.8892 421.99794
8.31 397.89705 411.14676
8.32 387.89951 400.32125
8.33 379.89655 389.68384
8.34 369.88811 379.3752
8.35 372.87415 369.51318
8.36 352.85464 360.19243
8.37 340.82954 351.48477
8.38 340.7988 343.44009
8.39 333.76238 336.08779
8.4 333.72025 329.43869
8.41 327.67235 323.48736
8.42 309.61866 318.21451
8.43 297.55912 313.64851
8.44 292.4937 309.63321
8.45 295.42236 306.18162
8.46 293.34505 303.24466
8.47 294.26173 300.77144
8.48 301.17237 298.711
8.49 291.07693 297.0137
8.5 284.97535 295.63239
8.51 269.86761 294.52312
8.52 255.75365 293.64575
8.53 251.63344 292.9642
8.54 254.50694 292.44655
8.55 249.37411 292.06493
8.56 248.2349 291.79538
8.57 258.08928 291.61751
8.58 268.93719 291.5142
8.59 273.77862 291.47124
8.6 272.6135 291.47692
8.61 273.4418 291.52173
8.62 265.26348 291.59799
8.63 262.07851 291.69954
8.64 244.88682 291.8215
8.65 238.6884 291.95999
8.66 255.48319 292.11199
8.67 280.27115 292.2751
8.68 287.05225 292.44746
8.69 284.82644 292.62761
8.7 279.59368 292.81438
8.71 273.35393 293.00689
8.72 269.10715 293.20439
8.73 262.8533 293.4063
8.74 256.59233 293.61215
8.75 244.32422 293.82153
8.76 261.0489 294.03412
8.77 259.76635 294.24963
8.78 236.47653 294.46782
8.79 256.17938 294.68846
8.8 274.87488 294.91136
8.81 272.56298 295.13635
8.82 268.24364 295.36328
8.83 255.91681 295.592
8.84 236.58246 295.82237
8.85 258.24055 296.05428
8.86 279.89103 296.28762
8.87 272.53387 296.52228
8.88 263.16902 296.75817
8.89 246.79644 296.9952
8.9 254.4161 297.23327
8.91 263.02794 297.47233
8.92 274.63193 297.71228
8.93 279.22803 297.95307
8.94 282.8162 298.19463
8.95 285.39639 298.43691
8.96 283.96857 298.73183
8.97 275.53269 298.98167
8.98 259.08872 299.22659
8.99 246.6366 299.47203
9 251.17631 299.71796
9.01 268.7078 299.96433
9.02 278.23102 300.2111
9.03 282.74595 300.45825
9.04 295.25253 300.70574
9.05 287.75073 300.95354
9.06 275.2405 301.20162
9.07 264.7218 301.44995
9.08 260.1946 301.6985
9.09 278.65885 301.94726
9.1 285.11451 302.1962
9.11 276.56154 302.44529
9.12 259.9999 302.69453
9.13 256.42955 302.94388
9.14 268.85045 303.19334
9.15 280.26255 303.44288
9.16 276.66581 303.6925
9.17 288.0602 303.94217
9.18 287.44567 304.19189
9.19 285.82218 304.44164
9.2 299.1897 304.69141
9.21 281.54817 304.94119
9.22 260.89756 305.19097
9.23 266.23783 305.44073
9.24 288.56894 305.69049
9.25 281.89084 305.94022
9.26 259.2035 306.18991
9.27 265.50687 306.43957
9.28 281.80091 306.68919
9.29 297.08558 306.93876
9.3 321.36085 307.18827
9.31 345.62666 307.43774
9.32 342.88298 307.68714
9.33 337.12977 307.93648
9.34 325.36699 308.18577
9.35 314.59459 308.43499
9.36 333.81254 308.68414
9.37 346.02079 308.93324
9.38 324.2193 309.18227
9.39 311.40804 309.43125
9.4 318.58695 309.68016
9.41 324.75601 309.92902
9.42 325.91516 310.17783
9.43 317.06437 310.42659
9.44 314.2036 310.67531
9.45 337.3328 310.92399
9.46 363.45194 311.17264
9.47 348.56097 311.35234
9.48 346.65985 311.53585
9.49 341.74854 311.78653
9.5 329.82701 312.03716
9.51 330.8952 312.28776
9.52 327.95308 312.53834
9.53 323.00061 312.78891
9.54 327.03775 313.03948
9.55 313.06445 313.29009
9.56 300.08068 313.54073
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26.9 1182.50114 1165.52833
26.91 1182.93937 1159.45578
26.92 1160.37701 1151.25646
26.93 1149.81405 1140.93199
26.94 1145.25051 1128.52618
26.95 1134.68637 1114.12097
26.96 1112.12164 1097.83173
26.97 1087.55633 1079.80191
26.98 1078.99043 1060.1974
26.99 1062.42395 1039.20079
27 1041.85688 1017.00583
27.01 1023.28923 993.81217
27.02 997.721 969.82053
27.03 973.15219 945.22855
27.04 938.5828 920.22739
27.05 916.01283 894.99893
27.06 906.44229 869.71375
27.07 881.87117 841.39975
27.08 857.29948 813.42929
27.09 825.72722 788.914
27.1 806.15439 764.88976
27.11 784.58099 741.49068
27.12 767.00703 718.7575
27.13 747.43249 696.76236
27.14 724.8574 675.58437
27.15 703.28174 655.45853
27.16 690.70552 636.06616
27.17 676.12874 617.63682
27.18 653.5514 600.11408
27.19 636.9735 583.54898
27.2 623.39505 567.94913
27.21 605.81605 553.29019
27.22 592.23649 539.56525
27.23 584.65638 526.75334
27.24 583.07573 514.82833
27.25 569.49452 503.75976
27.26 550.91277 493.51359
27.27 546.33048 484.05298
27.28 533.74765 475.33898
27.29 521.16427 467.33123
27.3 513.58035 459.98851
27.31 506.9959 453.26936
27.32 498.41091 447.13434
27.33 498.82539 441.54906
27.34 501.23933 436.45607
27.35 496.65275 431.8269
27.36 494.06563 427.62487
27.37 488.47799 423.81506
27.38 475.88982 420.36449
27.39 465.30113 417.06217
27.4 471.71192 414.20527
27.41 477.12219 411.65659
27.42 465.53193 409.3558
27.43 470.94117 407.28024
27.44 474.34988 405.40925
27.45 464.75809 403.72416
27.46 462.16578 402.20796
27.47 463.57297 400.8454
27.48 447.97965 399.62286
27.49 447.38582 398.52819
27.5 458.79149 397.55061
27.51 461.19666 396.68061
27.52 471.60133 395.9098
27.53 477.0055 395.23086
27.54 467.40917 394.63737
27.55 460.81236 394.12379
27.56 460.21505 393.6853
27.57 462.61725 393.31777
27.58 454.01896 393.01767
27.59 450.42019 392.78199
27.6 455.82094 392.60819
27.61 465.2212 392.49416
27.62 468.62099 392.43814
27.63 469.0203 392.43529
27.64 455.41913 392.49136
27.65 435.81749 392.60204
27.66 432.21538 392.7667
27.67 436.6128 392.23453
27.68 443.00975 390.83204
27.69 452.40624 391.17542
27.7 464.80227 391.57208
27.71 466.19784 392.02232
27.72 458.59295 392.52664
27.73 453.9876 393.08563
27.74 456.38181 393.70849
27.75 458.77556 394.64521
27.76 456.16886 395.40789
27.77 458.56171 396.20997
27.78 462.95413 397.05907
27.79 465.34609 397.96977
27.8 469.73762 398.9438
27.81 469.12872 399.98306
27.82 460.51938 401.08968
27.83 457.9096 402.26601
27.84 459.2994 403.51463
27.85 459.68877 404.83845
27.86 459.07771 406.24065
27.87 463.46623 407.72482
27.88 470.85433 409.29498
27.89 471.24201 410.95553
27.9 481.62928 412.71148
27.91 488.01613 414.56846
27.92 482.40257 416.53279
27.93 467.78861 418.61163
27.94 473.17424 414.59715
27.95 479.55946 416.96588
27.96 478.94429 419.47649
27.97 477.32872 422.14082
27.98 482.71275 424.97228
27.99 495.09639 427.98614
28 504.47964 431.19971
28.01 499.8625 434.63263
28.02 496.24498 438.30717
28.03 505.62708 442.24854
28.04 504.00879 446.48522
28.05 511.39013 451.0493
28.06 529.7711 455.97691
28.07 525.15169 461.30856
28.08 525.53192 467.0896
28.09 534.91178 473.37059
28.1 536.29128 480.20774
28.11 552.67041 487.66333
28.12 552.04919 495.80606
28.13 546.42761 504.71146
28.14 555.80569 514.46221
28.15 584.18341 525.14838
28.16 594.56078 536.8677
28.17 610.93782 549.72563
28.18 618.31451 563.83544
28.19 632.69087 579.31811
28.2 650.06689 596.30215
28.21 665.44257 614.92321
28.22 678.81793 635.32363
28.23 693.19297 657.65169
28.24 721.56768 682.06085
28.25 743.94207 708.70859
28.26 770.31614 737.53815
28.27 810.6899 769.14665
28.28 845.06335 803.47715
28.29 870.43649 840.68894
28.3 903.80932 880.93715
28.31 949.18186 924.15118
28.32 995.55409 970.76672
28.33 1037.92603 1020.98194
28.34 1089.29768 1074.76608
28.35 1142.66904 1132.2176
28.36 1195.04011 1193.41569
28.37 1257.41089 1258.52001
28.38 1327.7814 1327.4411
28.39 1403.15163 1400.15133
28.4 1475.52159 1476.65331
28.41 1548.89128 1556.90982
28.42 1624.2607 1640.82808
28.43 1699.62986 1728.27231
28.44 1784.99876 1819.07257
28.45 1878.3674 1913.0117
28.46 1968.73578 2009.82644
28.47 2064.10392 2109.20504
28.48 2173.4718 2210.78482
28.49 2291.83945 2314.14998
28.5 2382.20685 2418.82977
28.51 2483.57402 2524.29724
28.52 2612.94095 2629.96873
28.53 2746.30765 2735.20479
28.54 2868.67413 2839.31269
28.55 2958.04038 2939.09845
28.56 3063.40642 3038.69972
28.57 3171.77223 3134.83781
28.58 3287.13783 3226.68506
28.59 3388.50323 3313.4155
28.6 3490.86842 3394.22534
28.61 3593.2334 3468.35527
28.62 3672.59819 3535.11338
28.63 3753.96278 3593.8971
28.64 3827.32718 3644.21267
28.65 3894.69139 3685.69039
28.66 3952.05542 3718.09497
28.67 3997.41927 3741.33009
28.68 4020.78294 3755.43746
28.69 4036.14643 3760.59081
28.7 4042.50976 3757.08547
28.71 4058.87292 3745.32472
28.72 4061.23592 3725.80352
28.73 4038.59876 3699.0904
28.74 4020.96145 3665.80868
28.75 3993.32398 3626.61714
28.76 3947.68637 3582.19087
28.77 3896.04861 3533.20357
28.78 3846.41072 3480.311
28.79 3791.77269 3424.13718
28.8 3730.13452 3365.26284
28.81 3654.49623 3304.21749
28.82 3556.85782 3241.47422
28.83 3484.21928 3177.44794
28.84 3423.58063 3112.49651
28.85 3331.94187 3046.92448
28.86 3246.30299 2980.98856
28.87 3176.66402 2914.90488
28.88 3107.02494 2848.85666
28.89 3042.38577 2782.98987
28.9 2962.7465 2717.45848
28.91 2889.10715 2652.39907
28.92 2802.46771 2587.9216
28.93 2727.8282 2524.142
28.94 2666.1886 2461.18177
28.95 2592.54894 2399.15851
28.96 2514.90921 2338.16312
28.97 2453.26941 2278.29661
28.98 2386.62955 2219.65285
28.99 2313.98964 2162.31613
29 2236.34968 2106.35846
29.01 2179.70967 2051.83726
29.02 2129.06962 1998.79303
29.03 2065.42953 1947.24769
29.04 2000.78941 1897.20359
29.05 1958.14925 1848.64348
29.06 1906.50907 1801.53131
29.07 1846.86887 1755.81423
29.08 1802.22866 1711.42551
29.09 1754.58843 1668.28821
29.1 1698.94819 1626.31958
29.11 1653.30795 1585.4356
29.12 1596.66771 1545.55552
29.13 1542.02748 1506.43671
29.14 1495.38725 1468.3182
29.15 1458.74704 1430.55368
29.16 1428.10685 1393.60281
29.17 1392.46668 1357.90711
29.18 1366.82654 1322.98115
29.19 1334.18643 1288.84038
29.2 1295.54635 1255.14656
29.21 1258.90632 1222.68038
29.22 1207.26634 1191.12488
29.23 1164.6264 1160.54157
29.24 1134.98652 1130.99789
29.25 1119.3467 1102.56479
29.26 1096.70695 1075.31437
29.27 1064.06726 1049.31757
29.28 1029.42765 1024.64222
29.29 993.78811 1001.35122
29.3 972.14866 979.5011
29.31 953.5093 959.14081
29.32 927.87003 940.31189
29.33 911.23086 923.04835
29.34 900.59179 907.36761
29.35 893.95283 893.28154
29.36 872.31398 880.79194
29.37 846.67524 869.89043
29.38 826.03663 860.55837
29.39 814.39815 852.76688
29.4 813.75979 846.47678
29.41 805.12158 841.6386
29.42 790.4835 838.1926
29.43 780.84557 836.06878
29.44 782.2078 835.18687
29.45 781.57018 835.45649
29.46 786.93272 836.77717
29.47 773.29543 839.03861
29.48 747.65831 842.121
29.49 749.02136 845.89544
29.5 769.3846 850.22467
29.51 776.74803 854.96396
29.52 786.11164 859.9623
29.53 789.47546 865.06401
29.54 780.83948 870.11054
29.55 787.2037 874.94276
29.56 793.56814 879.40352
29.57 788.9328 883.34045
29.58 795.29767 886.60894
29.59 798.66278 889.07523
29.6 802.02813 890.61935
29.61 806.39371 891.13783
29.62 801.75953 890.54606
29.63 806.12561 888.78007
29.64 802.49194 885.79771
29.65 798.85853 881.5791
29.66 801.22539 876.12642
29.67 800.59252 869.46302
29.68 797.95993 861.63199
29.69 790.32762 852.69422
29.7 791.6956 842.27859
29.71 789.06387 831.35259
29.72 770.43244 819.60669
29.73 762.80132 807.12821
29.74 757.1705 794.03046
29.75 748.54 780.42957
29.76 727.90983 766.44215
29.77 717.27998 752.18323
29.78 716.65046 737.76437
29.79 720.02128 723.29211
29.8 719.39244 708.84403
29.81 704.76396 694.55856
29.82 686.13583 680.49786
29.83 666.50806 666.73838
29.84 650.88066 653.34776
29.85 643.25363 640.38476
29.86 646.62698 627.89917
29.87 646.00071 615.93197
29.88 637.37483 604.5155
29.89 618.74935 593.67361
29.9 600.12427 583.42204
29.91 578.4996 573.76863
29.92 576.87535 564.71373
29.93 588.25151 556.25056
29.94 588.6281 548.36565
29.95 577.00512 541.03935
29.96 569.38257 534.24638
29.97 572.76047 527.95644
29.98 570.13883 522.13499
29.99 572.51763 516.74398
30 573.8969 511.74277
30.01 582.27664 507.08904
30.02 567.65685 502.73978
30.03 551.03754 498.65224
30.04 539.41871 494.57472
30.05 541.80038 490.88929
30.06 541.18255 487.3481
30.07 535.56522 482.92511
30.08 539.94841 479.58282
30.09 537.33211 476.29831
30.1 527.71634 473.05218
30.11 530.10109 469.82901
30.12 523.48638 466.61845
30.13 516.87222 463.41474
30.14 520.2586 460.21641
30.15 520.64554 457.02603
30.16 502.03304 453.8498
30.17 499.42111 450.69715
30.18 503.80976 447.58036
30.19 495.19898 444.51407
30.2 495.5888 441.51501
30.21 499.9792 438.60158
30.22 490.37021 435.79348
30.23 485.76183 433.1118
30.24 477.15406 430.57855
30.25 461.54691 428.21655
30.26 460.94039 426.04942
30.27 452.3345 424.10146
30.28 448.72925 422.39762
30.29 451.12465 420.96343
30.3 453.5207 419.82496
30.31 445.91741 419.0087
30.32 441.31479 418.54145
30.33 429.71285 418.45018
30.34 424.11158 418.76182
30.35 431.51101 419.50312
30.36 427.91112 420.70033
30.37 424.31194 422.37899
30.38 429.71347 424.56365
30.39 437.11571 427.27754
30.4 436.51868 430.54227
30.41 428.92237 434.37748
30.42 417.3268 438.8005
30.43 417.73197 443.82604
30.44 431.13789 449.46581
30.45 435.54457 455.72815
30.46 432.95201 462.61776
30.47 425.36023 470.13533
30.48 423.76922 478.2772
30.49 435.17899 487.03514
30.5 448.58956 496.39592
30.51 446.00093 506.34114
30.52 450.41311 516.84686
30.53 460.8261 527.88334
30.54 454.23991 539.41479
30.55 467.65454 551.39906
30.56 493.07002 563.78791
30.57 516.48633 576.52528
30.58 514.9035 589.54813
30.59 521.32152 602.78638
30.6 526.74041 616.16248
30.61 535.16017 629.59139
30.62 545.58082 642.98061
30.63 553.00234 655.75968
30.64 557.42476 668.76637
30.65 565.84809 681.41505
30.66 570.27232 693.58868
30.67 577.69747 705.16696
30.68 598.12355 716.02831
30.69 605.55055 726.0522
30.7 605.9785 735.12182
30.71 608.40739 743.12699
30.72 607.83724 749.96714
30.73 609.26805 755.55416
30.74 614.69983 759.81493
30.75 631.13258 762.69354
30.76 643.56633 764.15268
30.77 642.00106 764.17462
30.78 638.4368 762.76134
30.79 635.87354 759.93414
30.8 644.3113 755.73272
30.81 644.75009 750.21378
30.82 631.18991 743.44933
30.83 626.63076 735.52474
30.84 628.07267 726.53664
30.85 627.51563 716.59072
30.86 609.95965 705.79953
30.87 603.40475 694.27666
30.88 578.85093 682.14328
30.89 560.29819 669.52428
30.9 555.74655 656.53861
30.91 548.19601 643.30249
30.92 528.64658 629.92812
30.93 523.09827 616.52277
30.94 522.5511 603.18805
30.95 515.00505 590.01939
30.96 497.46015 577.10576
30.97 485.91641 564.52947
30.98 458.37382 552.36621
30.99 449.8324 540.685
31 442.29216 529.54839
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 18327169
