#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:30:04 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301811 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/30/4003061.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_4003061
loop_
_publ_author_name
'Hirsch, Anna'
'Palmer, Benjamin A.'
'Ramasubramaniam, Ashwin'
'Williams, P. Andrew'
'Harris, Kenneth D. M.'
'Pokroy, Boaz'
'Weiner, Steve'
'Addadi, Lia'
'Leiserowitz, Leslie'
'Kronik, Leeor'
_publ_section_title
;
 Structure and Morphology of Light-Reflecting Synthetic and Biogenic
 Polymorphs of Isoxanthopterin: A Comparison
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4479
_journal_paper_doi               10.1021/acs.chemmater.9b01039
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'C6 H5 N5 O2'
_chemical_formula_weight         179.14
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2019-03-08T20:45
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2019-03-08T20:45  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 131.157(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.4848(6)
_cell_length_b                   9.8986(13)
_cell_length_c                   20.4187(7)
_cell_measurement_temperature    294
_cell_volume                     682.48(14)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2019-03-08T20:45|ISOXL||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01707
_pd_meas_2theta_range_max        70.00054
_pd_meas_2theta_range_min        3.35
_pd_meas_number_of_points        3906
_pd_phase_name                   Isoxanthopterin
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        69.98142
_pd_proc_2theta_range_min        3.33088
_pd_proc_info_datetime           2019-03-08T20:45:44
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 28 terms.
 Shifted Chebyshev function of 1st kind
      1:    4555.63     2:   -5867.13     3:    2886.51     4:   -1090.46    
      5:    409.217     6:   -245.955     7:    274.806     8:   -365.892    
      9:    381.304    10:   -226.462    11:   -11.3804    12:    217.505    
     13:   -278.099    14:    153.392    15:   -1.20243    16:   -37.5624    
     17:    15.8851    18:   -26.0270    19:    25.1143    20:    19.2594    
     21:   -56.0063    22:    43.8532    23:    7.67497    24:   -48.7303    
     25:    58.7129    26:   -55.0133    27:    37.1531    28:   -15.6362    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    0.000 #2(GV)   =   -0.740 #3(GW)   =    7.349
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   53.993
 #7(S/L)  =   0.0233 #8(H/L)  =   0.0225
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =   -0.994 #15(L22) =   -0.455 #16(L33) =   -0.120
 #17(L12) =    0.082 #18(L13) =    0.088 #19(L23) =    0.075
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0138
_pd_proc_ls_prof_wR_expected     0.0166
_pd_proc_ls_prof_wR_factor       0.0188
_pd_proc_number_of_points        3906
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_restraints     66
_refine_ls_R_Fsqd_factor         0.34554
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.344
_reflns_d_resolution_low         8.323
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_total             289
_cod_data_source_file            cm9b01039_si_001.cif
_cod_data_source_block           ISOXL_publ
_cod_original_cell_volume        682.48(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003061
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +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_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
H H1 -0.242(42) 0.196(6) 0.388(8) 1 Uiso 0.066(5) 4
H H2 -0.177(43) 0.158(5) 0.313(12) 1 Uiso 0.066(5) 4
N N3 -0.2101(43) 0.2279(12) 0.3452(11) 1 Uiso 0.055(4) 4
C C4 -0.1027(62) 0.3550(12) 0.3501(12) 1 Uiso 0.055(4) 4
N N5 -0.0419(50) 0.4387(11) 0.4097(10) 1 Uiso 0.055(4) 4
C C6 0.0536(44) 0.5673(11) 0.4092(10) 1 Uiso 0.055(4) 4
N N7 0.1138(46) 0.6534(11) 0.4689(11) 1 Uiso 0.055(4) 4
H H8 0.0774(92) 0.6179(16) 0.5118(20) 1 Uiso 0.066(5) 4
C C9 0.2266(47) 0.7871(11) 0.4774(11) 1 Uiso 0.055(4) 4
O O10 0.2684(50) 0.8621(11) 0.5318(10) 1 Uiso 0.055(4) 4
C C11 0.2694(54) 0.8303(12) 0.4158(12) 1 Uiso 0.055(4) 4
H H12 0.3454(104) 0.9359(17) 0.4178(22) 1 Uiso 0.066(5) 4
N N13 0.2186(48) 0.7491(13) 0.3585(11) 1 Uiso 0.055(4) 4
C C14 0.1047(42) 0.6190(12) 0.3529(10) 1 Uiso 0.055(4) 4
C C15 0.0516(48) 0.5275(15) 0.2909(11) 1 Uiso 0.055(4) 4
O O16 0.0863(50) 0.5562(19) 0.2371(10) 1 Uiso 0.055(4) 4
N N17 -0.0580(52) 0.3971(15) 0.2930(11) 1 Uiso 0.055(4) 4
H H18 -0.1009(90) 0.3306(19) 0.2477(19) 1 Uiso 0.066(5) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
H 20.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
N 20.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 24.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
O 8.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
35895.0 0.0 28893.52930 .
29996.0 0.0 28069.97852 .
26006.0 0.0 27288.72656 .
22633.0 0.0 26547.93164 .
20817.0 0.0 25845.81055 .
20182.0 0.0 25180.72852 .
19624.0 0.0 24551.04688 .
19594.0 0.0 23955.21875 .
18902.0 0.0 23391.68945 .
18988.0 0.0 22859.05859 .
18679.0 0.0 22355.89453 .
18394.0 0.0 21880.85156 .
18628.0 0.0 21432.64258 .
18521.0 0.0 21009.99414 .
18180.0 0.0 20611.72070 .
17739.0 0.0 20236.64258 .
17861.0 0.0 19883.66406 .
17775.0 0.0 19551.71094 .
17687.0 0.0 19239.71680 .
17680.0 0.0 18946.73047 .
17583.0 0.0 18671.77148 .
17158.0 0.0 18413.93750 .
16859.0 0.0 18172.35156 .
16881.0 0.0 17946.14453 .
16885.0 0.0 17734.52930 .
16756.0 0.0 17536.71289 .
16891.0 0.0 17351.95703 .
16747.0 0.0 17179.53906 .
16687.0 0.0 17018.77539 .
16608.0 0.0 16869.01367 .
16385.0 0.0 16729.61328 .
16385.0 0.0 16599.97852 .
16331.0 0.0 16479.52734 .
16222.0 0.0 16367.71289 .
16194.0 0.0 16264.00391 .
15999.0 0.0 16167.89941 .
16180.0 0.0 16078.91309 .
15984.0 0.0 15996.58398 .
15967.0 0.0 15920.47656 .
15939.0 0.0000627 15850.17188 15850.17188
16119.0 0.0000620 15785.26758 15785.26758
15707.0 0.0000637 15725.38379 15725.38379
15885.0 0.0000630 15670.16016 15670.16016
15553.0 0.0000643 15619.25098 15619.25098
15377.0 0.0000650 15572.32617 15572.32617
15499.0 0.0000645 15529.07715 15529.07715
15833.0 0.0000632 15489.20508 15489.20508
15568.0 0.0000642 15452.43066 15452.43066
15735.0 0.0000636 15418.48730 15418.48730
15598.0 0.0000641 15387.12305 15387.12305
15567.0 0.0000642 15358.09668 15358.09668
15423.0 0.0000648 15331.18359 15331.18359
15457.0 0.0000647 15306.16895 15306.16895
15356.0 0.0000651 15282.85156 15282.85156
15345.0 0.0000652 15261.04199 15261.04199
15052.0 0.0000664 15240.55859 15240.55859
15419.0 0.0000649 15221.23242 15221.23242
15331.0 0.0000652 15202.90723 15202.90723
15076.0 0.0000663 15185.43164 15185.43164
15234.0 0.0000656 15168.66699 15168.66699
15168.0 0.0000659 15152.48047 15152.48047
15330.0 0.0000652 15136.75098 15136.75098
15019.0 0.0000666 15121.36621 15121.36621
15212.0 0.0000657 15106.21582 15106.21582
15069.0 0.0000664 15091.20508 15091.20508
15216.0 0.0000657 15076.23828 15076.23828
14974.0 0.0000668 15061.23145 15061.23145
14868.0 0.0000673 15046.10840 15046.10840
14993.0 0.0000667 15030.79492 15030.79492
15095.0 0.0000662 15015.22559 15015.22559
14905.0 0.0000671 14999.33789 14999.33789
14984.0 0.0000667 14983.07813 14983.07813
14855.0 0.0000673 14966.39746 14966.39746
14929.0 0.0000670 14949.24707 14949.24707
14867.0 0.0000673 14931.59082 14931.59082
14668.0 0.0000682 14913.38770 14913.38770
14718.0 0.0000679 14894.60840 14894.60840
14847.0 0.0000674 14875.22559 14875.22559
15094.0 0.0000663 14855.21289 14855.21289
14878.0 0.0000672 14834.54883 14834.54883
14550.0 0.0000687 14813.22070 14813.22070
14795.0 0.0000676 14791.20898 14791.20898
14857.0 0.0000673 14768.50391 14768.50391
14625.0 0.0000684 14745.09863 14745.09863
14710.0 0.0000680 14720.98535 14720.98535
14756.0 0.0000678 14696.16309 14696.16309
14541.0 0.0000688 14670.62793 14670.62793
14675.0 0.0000681 14644.38184 14644.38184
14489.0 0.0000690 14617.43164 14617.43164
14352.0 0.0000697 14589.77637 14589.77637
14485.0 0.0000690 14561.42871 14561.42871
14401.0 0.0000694 14532.39258 14532.39258
14599.0 0.0000685 14502.68262 14502.68262
14412.0 0.0000694 14472.30469 14472.30469
14246.0 0.0000702 14441.27734 14441.27734
14473.0 0.0000691 14409.61328 14409.61328
14424.0 0.0000693 14377.32422 14377.32422
14451.0 0.0000692 14344.42969 14344.42969
14399.0 0.0000694 14310.94629 14310.94629
14249.0 0.0000702 14276.89160 14276.89160
14231.0 0.0000703 14242.28516 14242.28516
14229.0 0.0000703 14207.14258 14207.14258
14200.0 0.0000704 14171.48926 14171.48926
14335.0 0.0000698 14135.34277 14135.34277
14280.0 0.0000700 14098.72266 14098.72266
14123.0 0.0000708 14061.65332 14061.65332
14240.0 0.0000702 14024.15430 14024.15430
14100.0 0.0000709 13986.24805 13986.24805
13770.0 0.0000726 13947.95703 13947.95703
13776.0 0.0000726 13909.30176 13909.30176
13846.0 0.0000722 13870.30762 13870.30762
13796.0 0.0000725 13830.99219 13830.99219
13977.0 0.0000715 13791.38184 13791.38184
13868.0 0.0000721 13751.49609 13751.49609
13740.0 0.0000728 13711.36133 13711.36133
13633.0 0.0000734 13670.99512 13670.99512
13883.0 0.0000720 13630.42188 13630.42188
13540.0 0.0000739 13589.66211 13589.66211
13700.0 0.0000730 13548.73828 13548.73828
13637.0 0.0000733 13507.67285 13507.67285
13294.0 0.0000752 13466.48633 13466.48633
13330.0 0.0000750 13425.19141 13425.19141
13579.0 0.0000736 13383.82227 13383.82227
13433.0 0.0000744 13342.38965 13342.38965
13469.0 0.0000742 13300.91699 13300.91699
13502.0 0.0000741 13259.41992 13259.41992
13147.0 0.0000761 13217.92188 13217.92188
13090.0 0.0000764 13176.44043 13176.44043
13363.0 0.0000748 13134.99023 13134.99023
13182.0 0.0000759 13093.59570 13093.59570
12953.0 0.0000772 13052.26367 13052.26367
13100.0 0.0000763 13011.01855 13011.01855
13115.0 0.0000762 12969.87598 12969.87598
12893.0 0.0000776 12928.85059 12928.85059
12930.0 0.0000773 12887.95703 12887.95703
12743.0 0.0000785 12847.20898 12847.20898
12877.0 0.0000777 12806.62500 12806.62500
12867.0 0.0000777 12766.21680 12766.21680
12502.0 0.0000800 12725.99414 12725.99414
12754.0 0.0000784 12685.97754 12685.97754
12641.0 0.0000791 12646.16992 12646.16992
12854.0 0.0000778 12606.58887 12606.58887
12736.0 0.0000785 12567.24609 12567.24609
12532.0 0.0000798 12528.15039 12528.15039
12572.0 0.0000795 12489.31250 12489.31250
12555.0 0.0000796 12450.74316 12450.74316
12411.0 0.0000806 12412.45020 12412.45020
12395.0 0.0000807 12374.44434 12374.44434
12390.0 0.0000807 12336.73340 12336.73340
12425.0 0.0000805 12299.32129 12299.32129
12182.0 0.0000821 12262.22168 12262.22168
12173.0 0.0000821 12225.43750 12225.43750
12048.0 0.0000830 12188.97754 12188.97754
12209.0 0.0000819 12152.84570 12152.84570
12109.0 0.0000826 12117.04785 12117.04785
12081.0 0.0000828 12081.59082 12081.59082
12095.0 0.0000827 12046.47754 12046.47754
12112.0 0.0000826 12011.71484 12011.71484
11831.0 0.0000845 11977.30176 11977.30176
12011.0 0.0000833 11943.24707 11943.24707
11833.0 0.0000845 11909.55078 11909.55078
11809.0 0.0000847 11876.21582 11876.21582
11880.0 0.0000842 11843.24609 11843.24609
12036.0 0.0000831 11810.64160 11810.64160
11616.0 0.0000861 11778.40332 11778.40332
11883.0 0.0000842 11746.53613 11746.53613
11597.0 0.0000862 11715.03711 11715.03711
11746.0 0.0000851 11683.91016 11683.91016
11631.0 0.0000860 11653.14941 11653.14941
11675.0 0.0000857 11622.76074 11622.76074
11817.0 0.0000846 11592.74121 11592.74121
11545.0 0.0000866 11563.09180 11563.09180
11691.0 0.0000855 11533.80957 11533.80957
11724.0 0.0000853 11504.89355 11504.89355
11628.0 0.0000860 11476.34277 11476.34277
11535.0 0.0000867 11448.15430 11448.15430
11431.0 0.0000875 11420.33008 11420.33008
11487.0 0.0000871 11392.85938 11392.85938
11587.0 0.0000863 11365.74805 11365.74805
11206.0 0.0000892 11338.98926 11338.98926
11317.0 0.0000884 11312.58301 11312.58301
11312.0 0.0000884 11286.52148 11286.52148
11331.0 0.0000883 11260.80273 11260.80273
11257.0 0.0000888 11235.42676 11235.42676
11279.0 0.0000887 11210.38672 11210.38672
11220.0 0.0000891 11185.67871 11185.67871
11181.0 0.0000894 11161.29980 11161.29980
11155.0 0.0000896 11137.24316 11137.24316
11208.0 0.0000892 11113.50879 11113.50879
11187.0 0.0000894 11090.08984 11090.08984
11109.0 0.0000900 11066.98047 11066.98047
11104.0 0.0000901 11044.17871 11044.17871
11060.0 0.0000904 11021.67676 11021.67676
10891.0 0.0000918 10999.47168 10999.47168
11094.0 0.0000901 10977.55859 10977.55859
11232.0 0.0000890 10955.93359 10955.93359
11026.0 0.0000907 10934.58691 10934.58691
11034.0 0.0000906 10913.51660 10913.51660
10811.0 0.0000925 10892.71777 10892.71777
10871.0 0.0000920 10872.18555 10872.18555
11036.0 0.0000906 10851.91113 10851.91113
10797.0 0.0000926 10831.89258 10831.89258
10891.0 0.0000918 10812.12402 10812.12402
10831.0 0.0000923 10792.59766 10792.59766
10900.0 0.0000917 10773.31055 10773.31055
10857.0 0.0000921 10754.25586 10754.25586
10776.0 0.0000928 10735.42773 10735.42773
10808.0 0.0000925 10716.82227 10716.82227
10824.0 0.0000924 10698.43164 10698.43164
10769.0 0.0000929 10680.25391 10680.25391
10866.0 0.0000920 10662.28027 10662.28027
10659.0 0.0000938 10644.50586 10644.50586
10595.0 0.0000944 10626.92676 10626.92676
10628.0 0.0000941 10609.53613 10609.53613
10574.0 0.0000946 10592.33105 10592.33105
10602.0 0.0000943 10575.30078 10575.30078
10679.0 0.0000936 10558.44531 10558.44531
10698.0 0.0000935 10541.75781 10541.75781
10547.0 0.0000948 10525.23242 10525.23242
10720.0 0.0000933 10508.86621 10508.86621
10543.0 0.0000948 10492.65039 10492.65039
10504.0 0.0000952 10476.58203 10476.58203
10489.0 0.0000953 10460.65723 10460.65723
10658.0 0.0000938 10444.87012 10444.87012
10474.0 0.0000955 10429.21582 10429.21582
10431.0 0.0000959 10413.68945 10413.68945
10216.0 0.0000979 10398.28516 10398.28516
10417.0 0.0000960 10383.00293 10383.00293
10418.0 0.0000960 10367.83301 10367.83301
10542.0 0.0000949 10352.77344 10352.77344
10470.0 0.0000955 10337.82129 10337.82129
10404.0 0.0000961 10322.96973 10322.96973
10291.0 0.0000972 10308.21680 10308.21680
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2222.0 0.000450 2249.68018 2269.15894
2164.0 0.000462 2246.26074 2262.15820
2248.0 0.000445 2242.85156 2256.14697
2315.0 0.000432 2239.45020 2250.77295
2245.0 0.000445 2236.05566 2245.84741
2193.0 0.000456 2232.67212 2241.24292
2304.0 0.000434 2229.29614 2236.87134
2183.0 0.000458 2225.92944 2232.67847
2259.0 0.000443 2222.57104 2228.62695
2265.0 0.000442 2219.22339 2224.69141
2178.0 0.000459 2215.88330 2220.84912
2258.0 0.000443 2212.55347 2217.08740
2275.0 0.000440 2209.23193 2213.39160
2287.0 0.000437 2205.92163 2209.75586
2171.0 0.000461 2202.61938 2206.16968
2220.0 0.000450 2199.32739 2202.62842
2249.0 0.000445 2196.04468 2199.12744
2189.0 0.000457 2192.77295 2195.66357
2178.0 0.000459 2189.51001 2192.23169
2233.0 0.000448 2186.25757 2188.83179
2144.0 0.000466 2183.01440 2185.45996
2180.0 0.000459 2179.78320 2182.11841
2267.0 0.000441 2176.56079 2178.80298
2196.0 0.000455 2173.34863 2175.51636
2182.0 0.000458 2170.14746 2172.26123
2200.0 0.000455 2166.95654 2169.22754
2115.0 0.000473 2163.77759 2166.06714
2174.0 0.000460 2160.60791 2162.96509
2106.0 0.000475 2157.44946 2159.94092
2214.0 0.000452 2154.30151 2157.01025
2121.0 0.000471 2151.16577 2154.18555
2164.0 0.000462 2148.03955 2151.43652
2100.0 0.000476 2144.92554 2148.79614
2165.0 0.000462 2141.82251 2146.02124
2253.0 0.000444 2138.73096 2143.08032
2127.0 0.000470 2135.64966 2139.87402
2202.0 0.000454 2132.58081 2136.47144
2134.0 0.000469 2129.52344 2133.04175
2035.0 0.000491 2126.47778 2129.70093
2073.0 0.000482 2123.44287 2126.48804
2125.0 0.000471 2120.42041 2123.40796
2140.0 0.000467 2117.40991 2120.44946
2079.0 0.000481 2114.41040 2117.60156
2051.0 0.000488 2111.42358 2114.86597
2053.0 0.000487 2108.44824 2112.33105
2004.0 0.000499 2105.48633 2110.39795
2119.0 0.000472 2102.53540 2107.61450
2114.0 0.000473 2099.59717 2105.88379
2060.0 0.000485 2096.67041 2104.76196
2127.0 0.000470 2093.75781 2104.54004
2133.0 0.000469 2090.85596 2105.56494
2163.0 0.000462 2087.96729 2107.94727
2110.0 0.000474 2085.09058 2111.51807
2157.0 0.000464 2082.22778 2115.50854
2129.0 0.000470 2079.37646 2118.69336
2063.0 0.000485 2076.53833 2119.04785
2032.0 0.000492 2073.71240 2114.63208
2065.0 0.000484 2070.90088 2106.30713
2152.0 0.000465 2068.10083 2096.51733
2104.0 0.000475 2065.31421 2087.36304
2098.0 0.000477 2062.54077 2079.65454
2060.0 0.000485 2059.78003 2073.46729
2068.0 0.000484 2057.03271 2068.57007
2179.0 0.000459 2054.29810 2064.66309
2034.0 0.000492 2051.57739 2061.52222
2085.0 0.000480 2048.86987 2059.03784
2079.0 0.000481 2046.17566 2057.25635
2073.0 0.000482 2043.49426 2056.43164
2105.0 0.000475 2040.82715 2057.11816
2053.0 0.000487 2038.17334 2060.25659
2128.0 0.000470 2035.53296 2067.10571
2104.0 0.000475 2032.90576 2078.83032
2054.0 0.000487 2030.29309 2095.76465
2077.0 0.000481 2027.69324 2116.22437
2199.0 0.000455 2025.10742 2135.14014
2055.0 0.000487 2022.53479 2145.76001
2121.0 0.000471 2019.97729 2142.63501
2149.0 0.000465 2017.43225 2124.73242
2114.0 0.000473 2014.90173 2097.40479
2008.0 0.000498 2012.38501 2070.12671
2107.0 0.000475 2009.88123 2048.52271
2047.0 0.000489 2007.39307 2033.39429
2101.0 0.000476 2004.91785 2023.26929
2085.0 0.000480 2002.45703 2016.25391
1998.0 0.000501 2000.00989 2010.92468
2005.0 0.000499 1997.57776 2006.51672
2005.0 0.000499 1995.15881 2002.96741
2010.0 0.000498 1992.75452 1999.53015
1944.0 0.000514 1990.36389 1996.37598
1960.0 0.000510 1987.98840 1993.44324
1994.0 0.000502 1985.62622 1990.68469
2029.0 0.000493 1983.27856 1988.07385
2011.0 0.000497 1980.94482 1985.59460
1979.0 0.000505 1978.62646 1983.24658
2057.0 0.000486 1976.32141 1981.04065
1994.0 0.000502 1974.03113 1981.17200
1951.0 0.000513 1971.75452 1979.51062
1982.0 0.000505 1969.49341 1978.15417
1986.0 0.000504 1967.24634 1977.17419
1988.0 0.000503 1965.01245 1976.63147
1996.0 0.000501 1962.79456 1976.54480
1962.0 0.000510 1960.58997 1976.82996
1981.0 0.000505 1958.40051 1977.27295
1939.0 0.000516 1956.22473 1977.77832
1965.0 0.000509 1954.06458 1979.08875
2004.0 0.000499 1951.91785 1983.04602
1908.0 0.000524 1949.78613 1991.65051
1961.0 0.000510 1947.66833 2004.59021
2029.0 0.000493 1945.56580 2018.56702
1997.0 0.000501 1943.47705 2026.35986
2038.0 0.000491 1941.40320 2020.75476
2029.0 0.000493 1939.34326 2003.31665
1932.0 0.000518 1937.29883 1984.06677
2022.0 0.000495 1935.26794 1969.94531
2008.0 0.000498 1933.25183 1962.37598
1940.0 0.000515 1931.24988 1960.00439
1934.0 0.000517 1929.26318 1961.30103
1933.0 0.000517 1927.29016 1965.75916
1889.0 0.000529 1925.33167 1973.91589
2102.0 0.000476 1923.38794 1986.91150
1946.0 0.000514 1921.45825 2005.93408
2135.0 0.000468 1919.54382 2031.20129
2105.0 0.000475 1917.64307 2060.67725
2086.0 0.000479 1915.75708 2089.68018
2295.0 0.000436 1913.88501 2110.32886
2134.0 0.000469 1912.02820 2112.15137
2170.0 0.000461 1910.18481 2092.92822
2133.0 0.000469 1908.35632 2061.72729
2011.0 0.000497 1906.54211 2028.67981
1981.0 0.000505 1904.74207 1999.76575
1925.0 0.000519 1902.95618 1977.03625
1928.0 0.000519 1901.18481 1960.48511
1967.0 0.000508 1899.42761 1949.55225
1961.0 0.000510 1897.68481 1943.88757
1862.0 0.000537 1895.95581 1943.20728
1879.0 0.000532 1894.24121 1946.52246
1861.0 0.000537 1892.54089 1951.60706
1940.0 0.000515 1890.85425 1954.73743
1918.0 0.000521 1889.18201 1950.91858
1940.0 0.000515 1887.52368 1939.18958
1966.0 0.000509 1885.87988 1924.32947
1925.0 0.000519 1884.24951 1911.16260
1863.0 0.000537 1882.63342 1901.40479
1888.0 0.000530 1881.03088 1894.75574
1998.0 0.000501 1879.44287 1890.21240
1843.0 0.000543 1877.86829 1886.84351
1896.0 0.000527 1876.30762 1884.07361
1885.0 0.000531 1874.76050 1881.62073
1896.0 0.000527 1873.22778 1879.36304
1863.0 0.000537 1871.70813 1877.24231
1840.0 0.000543 1870.20239 1875.22888
1879.0 0.000532 1868.70996 1873.30188
1868.0 0.000535 1867.23181 1871.44739
1900.0 0.000526 1865.76660 1869.65356
1916.0 0.000522 1864.31519 1867.91284
1859.0 0.000538 1862.87695 1866.21802
1816.0 0.000551 1861.45227 1864.52637
1857.0 0.000539 1860.04114 1862.91162
1903.0 0.000525 1858.64294 1861.33032
1768.0 0.000566 1857.25806 1859.77991
1849.0 0.000541 1855.88660 1858.25818
1831.0 0.000546 1854.52832 1856.76306
1983.0 0.000504 1853.18286 1855.29272
1861.0 0.000537 1851.85059 1853.84558
1854.0 0.000539 1850.53149 1852.42126
1861.0 0.000537 1849.22522 1851.01819
1812.0 0.000552 1847.93152 1849.63477
1788.0 0.000559 1846.65137 1848.27161
1797.0 0.000556 1845.38318 1846.92639
1825.0 0.000548 1844.12817 1845.60022
1761.0 0.000568 1842.88525 1844.29065
1791.0 0.000558 1841.65576 1842.99902
1857.0 0.000539 1840.43811 1841.72339
1811.0 0.000552 1839.23315 1840.46411
1800.0 0.000556 1838.04041 1839.22058
1843.0 0.000543 1836.85999 1837.99243
1794.0 0.000557 1835.69226 1836.77979
1809.0 0.000553 1834.53638 1835.58154
1791.0 0.000558 1833.39270 1834.62207
1844.0 0.000542 1832.26086 1833.46350
1824.0 0.000548 1831.14160 1832.32056
1879.0 0.000532 1830.03369 1831.19177
1795.0 0.000557 1828.93787 1830.07776
1766.0 0.000566 1827.85364 1828.97815
1870.0 0.000535 1826.78162 1827.89368
1813.0 0.000552 1825.72070 1826.84460
1838.0 0.000544 1824.67163 1828.11450
1766.0 0.000566 1823.63379 1827.23145
1799.0 0.000556 1822.60779 1826.37976
1813.0 0.000552 1821.59265 1825.56091
1768.0 0.000566 1820.58911 1824.11462
1799.0 0.000556 1819.59656 1823.39258
1753.0 0.000570 1818.61536 1822.71411
1848.0 0.000541 1817.64478 1822.08374
1794.0 0.000557 1816.68518 1821.50793
1749.0 0.000572 1815.73694 1820.99487
1929.0 0.000518 1814.79907 1820.55334
1798.0 0.000556 1813.87195 1820.19531
1757.0 0.000569 1812.95544 1819.93555
1867.0 0.000536 1812.04968 1819.79260
1771.0 0.000565 1811.15405 1819.79028
1722.0 0.000581 1810.26892 1819.95972
1799.0 0.000556 1809.39404 1820.34375
1756.0 0.000569 1808.52966 1821.00183
1736.0 0.000576 1807.67505 1822.02100
1791.0 0.000558 1806.83044 1823.53394
1793.0 0.000558 1805.99585 1825.74768
1787.0 0.000560 1805.17139 1828.97485
1791.0 0.000558 1804.35620 1833.67908
1786.0 0.000560 1803.55090 1840.49438
1790.0 0.000559 1802.75513 1850.23633
1867.0 0.000536 1801.96912 1863.83179
1859.0 0.000538 1801.19214 1882.19434
1922.0 0.000520 1800.42444 1905.83215
2011.0 0.000497 1799.66602 1934.00317
2020.0 0.000495 1798.91687 1963.31250
2057.0 0.000486 1798.17688 1986.80920
2156.0 0.000464 1797.44556 1997.34656
2162.0 0.000463 1796.72314 1993.96716
2015.0 0.000496 1796.00928 1981.69397
2076.0 0.000482 1795.30444 1964.70483
1966.0 0.000509 1794.60791 1942.09399
1900.0 0.000526 1793.91992 1913.20496
1855.0 0.000539 1793.24036 1883.62830
1860.0 0.000538 1792.56897 1858.59009
1832.0 0.000546 1791.90564 1839.82947
1807.0 0.000553 1791.25061 1826.74414
1791.0 0.000558 1790.60339 1817.89417
1794.0 0.000557 1789.96411 1811.83374
1707.0 0.000586 1789.33252 1807.46619
1821.0 0.000549 1788.70862 1804.11255
1828.0 0.000547 1788.09253 1801.39355
1865.0 0.000536 1787.48364 1799.10522
1712.0 0.000584 1786.88208 1797.13171
1744.0 0.000573 1786.28796 1795.39856
1746.0 0.000573 1785.70105 1793.85559
1793.0 0.000558 1785.12109 1792.46472
1804.0 0.000554 1784.54822 1791.19849
1666.0 0.000600 1783.98206 1790.03491
1756.0 0.000569 1783.42285 1788.95715
1709.0 0.000585 1782.87012 1787.95203
1743.0 0.000574 1782.32397 1787.00879
1811.0 0.000552 1781.78442 1786.11853
1720.0 0.000581 1781.25134 1785.27466
1711.0 0.000584 1780.72424 1784.47070
1809.0 0.000553 1780.20337 1783.70239
1810.0 0.000552 1779.68860 1782.96570
1754.0 0.000570 1779.17981 1782.25684
1704.0 0.000587 1778.67676 1782.75085
1718.0 0.000582 1778.17957 1782.13489
1809.0 0.000553 1777.68774 1781.54175
1829.0 0.000547 1777.20166 1780.97083
1756.0 0.000569 1776.72107 1780.42004
1737.0 0.000576 1776.24561 1779.88843
1784.0 0.000561 1775.77551 1779.37488
1801.0 0.000555 1775.31055 1778.87927
1772.0 0.000564 1774.85046 1778.40027
1841.0 0.000543 1774.39526 1777.93762
1783.0 0.000561 1773.94495 1777.49109
1756.0 0.000569 1773.49951 1777.06067
1703.0 0.000587 1773.05835 1776.64587
1754.0 0.000570 1772.62170 1774.88831
1817.0 0.000550 1772.18982 1774.56531
1712.0 0.000584 1771.76172 1774.27820
1700.0 0.000588 1771.33801 1773.98145
1751.0 0.000571 1770.91833 1773.69861
1832.0 0.000546 1770.50281 1773.43115
1789.0 0.000559 1770.09082 1773.26941
1809.0 0.000553 1769.68274 1773.03906
1773.0 0.000564 1769.27832 1772.82800
1779.0 0.000562 1768.87732 1772.63806
1678.0 0.000596 1768.47986 1772.47119
1732.0 0.000577 1768.08569 1772.33020
1765.0 0.000567 1767.69482 1772.21802
1781.0 0.000561 1767.30701 1772.13770
1760.0 0.000568 1766.92249 1772.09387
1726.0 0.000579 1766.54053 1772.09070
1707.0 0.000586 1766.16150 1772.13452
1738.0 0.000575 1765.78516 1772.23230
1815.0 0.000551 1765.41162 1772.39258
1757.0 0.000569 1765.04041 1772.62561
1727.0 0.000579 1764.67163 1772.94409
1708.0 0.000585 1764.30505 1773.36414
1777.0 0.000563 1763.94104 1773.90564
1742.0 0.000574 1763.57874 1774.59338
1719.0 0.000582 1763.21863 1775.45972
1804.0 0.000554 1762.86023 1776.54700
1680.0 0.000595 1762.50378 1777.91101
1762.0 0.000568 1762.14905 1779.63269
1863.0 0.000537 1761.79578 1781.82727
1823.0 0.000549 1761.44409 1784.67139
1764.0 0.000567 1761.09375 1788.44275
1835.0 0.000545 1760.74475 1793.60681
1890.0 0.000529 1760.39685 1800.71021
1830.0 0.000546 1760.05029 1810.65503
1912.0 0.000523 1759.70447 1824.53430
1834.0 0.000545 1759.35974 1843.54004
1833.0 0.000546 1759.01563 1868.74780
1904.0 0.000525 1758.67236 1900.56372
1913.0 0.000523 1758.32947 1937.70337
1988.0 0.000503 1757.98743 1975.23083
2027.0 0.000493 1757.64551 2002.66223
2006.0 0.000499 1757.30408 2008.23157
2088.0 0.000479 1756.96277 1989.03162
1901.0 0.000526 1756.62170 1954.12000
1938.0 0.000516 1756.28040 1915.55042
1867.0 0.000536 1755.93945 1880.70154
1793.0 0.000558 1755.59802 1852.21521
1828.0 0.000547 1755.25623 1830.28015
1777.0 0.000563 1754.91455 1814.05115
1835.0 0.000545 1754.57202 1802.35718
1856.0 0.000539 1754.22925 1794.08081
1767.0 0.000566 1753.88562 1788.30615
1776.0 0.000563 1753.54138 1784.42407
1838.0 0.000544 1753.19641 1782.16907
1782.0 0.000561 1752.85059 1781.67273
1763.0 0.000567 1752.50354 1783.47388
1758.0 0.000569 1752.15564 1788.39209
1797.0 0.000556 1751.80664 1797.05383
1788.0 0.000559 1751.45630 1808.84753
1770.0 0.000565 1751.10449 1821.08801
1791.0 0.000558 1750.75146 1829.65845
1766.0 0.000566 1750.39697 1829.24390
1814.0 0.000551 1750.04077 1818.64111
1809.0 0.000553 1749.68298 1804.38965
1791.0 0.000558 1749.32324 1792.40088
1738.0 0.000575 1748.96191 1784.76331
1847.0 0.000541 1748.59851 1781.31702
1790.0 0.000559 1748.23315 1780.99939
1815.0 0.000551 1747.86572 1782.54907
1673.0 0.000598 1747.49609 1785.14392
1731.0 0.000578 1747.12415 1788.66479
1785.0 0.000560 1746.75012 1793.62695
1763.0 0.000567 1746.37354 1800.59888
1723.0 0.000580 1745.99451 1809.66199
1788.0 0.000559 1745.61292 1819.99585
1852.0 0.000540 1745.22876 1829.36316
1832.0 0.000546 1744.84167 1834.28723
1769.0 0.000565 1744.45203 1832.06616
1806.0 0.000554 1744.05945 1823.27393
1817.0 0.000550 1743.66394 1811.13123
1798.0 0.000556 1743.26538 1798.75330
1809.0 0.000553 1742.86389 1787.85449
1804.0 0.000554 1742.45911 1779.00964
1802.0 0.000555 1742.05103 1772.24536
1833.0 0.000546 1741.63977 1767.43286
1699.0 0.000589 1741.22522 1764.37573
1794.0 0.000557 1740.80713 1763.04688
1746.0 0.000573 1740.38562 1763.49683
1791.0 0.000558 1739.96057 1765.78308
1728.0 0.000579 1739.53186 1769.77222
1756.0 0.000569 1739.09937 1774.80554
1777.0 0.000563 1738.66321 1778.83069
1640.0 0.000610 1738.22314 1779.05945
1757.0 0.000569 1737.77942 1774.50366
1811.0 0.000552 1737.33167 1767.36755
1750.0 0.000571 1736.87964 1760.19507
1776.0 0.000563 1736.42395 1754.19800
1667.0 0.000600 1735.96375 1749.62549
1794.0 0.000557 1735.49963 1746.30750
1707.0 0.000586 1735.03101 1744.08533
1814.0 0.000551 1734.55847 1742.32983
1636.0 0.000611 1734.08130 1740.96118
1687.0 0.000593 1733.59961 1739.82629
1720.0 0.000581 1733.11365 1738.83850
1748.0 0.000572 1732.62305 1737.94800
1696.0 0.000590 1732.12805 1737.12891
1704.0 0.000587 1731.62817 1736.36230
1672.0 0.000598 1731.12366 1735.63867
1740.0 0.000575 1730.61462 1734.96179
1732.0 0.000577 1730.10071 1734.30176
1759.0 0.000569 1729.58191 1733.74133
1723.0 0.000580 1729.05823 1733.13220
1766.0 0.000566 1728.52954 1732.54248
1812.0 0.000552 1727.99609 1731.97083
1721.0 0.000581 1727.45752 1731.41663
1730.0 0.000578 1726.91394 1730.87976
1719.0 0.000582 1726.36499 1730.36035
1757.0 0.000569 1725.81128 1729.86047
1752.0 0.000571 1725.25220 1729.38098
1767.0 0.000566 1724.68774 1728.92444
1667.0 0.000600 1724.11829 1728.49463
1663.0 0.000601 1723.54333 1728.09619
1685.0 0.000593 1722.96313 1727.73499
1763.0 0.000567 1722.37732 1727.41968
1677.0 0.000596 1721.78638 1727.16516
1631.0 0.000613 1721.18994 1726.98120
1689.0 0.000592 1720.58765 1726.89453
1716.0 0.000583 1719.98022 1726.94214
1787.0 0.000560 1719.36719 1727.68481
1764.0 0.000567 1718.74854 1728.21094
1728.0 0.000579 1718.12402 1729.10095
1753.0 0.000570 1717.49377 1730.48633
1673.0 0.000598 1716.85828 1732.52063
1731.0 0.000578 1716.21692 1735.37744
1727.0 0.000579 1715.56982 1739.21155
1726.0 0.000579 1714.91650 1744.10608
1783.0 0.000561 1714.25818 1749.91992
1681.0 0.000595 1713.59351 1755.91406
1712.0 0.000584 1712.92322 1760.67395
1762.0 0.000568 1712.24670 1762.46667
1712.0 0.000584 1711.56494 1760.38513
1790.0 0.000559 1710.87671 1755.01648
1665.0 0.000601 1710.18274 1748.05005
1801.0 0.000555 1709.48242 1741.17957
1725.0 0.000580 1708.77686 1735.34888
1749.0 0.000572 1708.06482 1730.82239
1780.0 0.000562 1707.34692 1727.54236
1724.0 0.000580 1706.62268 1725.35242
1788.0 0.000559 1705.89307 1725.47229
1665.0 0.000601 1705.15686 1725.46094
1772.0 0.000564 1704.41455 1726.68811
1758.0 0.000569 1703.66638 1729.57373
1650.0 0.000606 1702.91187 1734.72388
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768.0 0.001302 772.48199 775.00952
775.0 0.001290 772.46631 774.77728
789.0 0.001267 772.40460 774.46790
776.0 0.001289 772.29047 774.15405
769.0 0.001300 772.11731 773.83160
808.0 0.001238 771.87787 773.46802
733.0 0.001364 771.56482 773.04462
742.0 0.001348 771.16943 772.53149
759.0 0.001318 770.68292 771.93945
740.0 0.001351 770.09644 771.26917
790.0 0.001266 769.39948 770.51398
791.0 0.001264 768.58234 769.66510
748.0 0.001337 767.63336 768.70996
783.0 0.001277 766.54047 767.63617
693.0 0.001443 765.29077 766.42749
743.0 0.001346 763.87268 765.06415
777.0 0.001287 762.26947 763.50818
731.0 0.001368 760.46820 761.71783
813.0 . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 135398700
