#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/92/4509268.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509268
loop_
_publ_author_name
'Fujii, Kotaro'
'Ashida, Yasunari'
'Uekusa, Hidehiro'
'Hirano, Shinya'
'Toyota, Shinji'
'Toda, Fumio'
'Pan, Zhigang'
'Harris, Kenneth D. M.'
_publ_section_title
;
 Vapour Induced Crystalline Transformation Investigated byab initioPowder
 X-ray Diffraction Analysis
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1201
_journal_paper_doi               10.1021/cg801142p
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C6 H7 N O, C9 H6 O6, H2 O'
_chemical_formula_sum            'C15 H15 N O8'
_chemical_formula_weight         337.28
_chemical_name_common
;
hydrate of 5-methyl-2-pyridone and trimesic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-06-24T18:40
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-06-24T18:40  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                107.9097(15)
_cell_angle_beta                 97.7465(14)
_cell_angle_gamma                88.0882(10)
_cell_formula_units_Z            2
_cell_length_a                   10.54226(20)
_cell_length_b                   10.94869(29)
_cell_length_c                   7.09935(10)
_cell_volume                     772.58(3)
_computing_molecular_graphics    'Mercury (CCDC)'
_computing_publication_material  'GSAS (A.C. Larson and R.B. Von Dreele 2000)'
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.2368
_exptl_absorpt_correction_T_max  0.73545
_exptl_absorpt_correction_T_min  0.73110
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.15000    
Correction is not refined.
;
_exptl_crystal_colour            white
_pd_block_id                     2008-06-24T18:40|TODA1|Kotaro_Fujii|BL19B2
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        6501
_pd_phase_name
'from C:/data/powder/sp8_19B2_20060313/toda1/gsas/toda1_060320_RRR_'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        69.99673
_pd_proc_2theta_range_min        4.99673
_pd_proc_info_datetime           2008-06-24T18:40:15
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 30 terms.
 Shifted Chebyshev function of 1st kind
      1:    6390.06     2:   -2786.61     3:    604.316     4:    330.390    
      5:   -620.791     6:    41.6928     7:    255.789     8:   -391.699    
      9:    122.397    10:    252.622    11:   -273.294    12:    145.352    
     13:    8.52929    14:   -201.574    15:    143.405    16:   -61.6304    
     17:   -45.9863    18:    33.7409    19:   -42.6375    20:    43.4506    
     21:    16.7749    22:   -65.1150    23:    43.5639    24:    47.2818    
     25:   -91.8905    26:    20.0581    27:    41.0822    28:   -43.6528    
     29:    48.2281    30:   -48.5181    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.98087  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.97145, Max=   1.05964
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0353
_pd_proc_ls_prof_wR_expected     0.0106
_pd_proc_ls_prof_wR_factor       0.0517
_pd_proc_number_of_points        6501
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_restraints     113
_refine_ls_R_Fsqd_factor         0.08028
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.078
_reflns_d_resolution_low         10.446
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             1302
_cod_data_source_file            cg801142psup1.cif
_cod_data_source_block           TODA1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (134
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (57 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        772.583(28)
_cod_database_code               4509268
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1 0.7826(6) 0.7040(4) -0.0008(5) 1.0 Uiso 0.0362(5) 2
C C6 0.8855(5) 0.7896(5) 0.0610(5) 1.0 Uiso 0.0362(5) 2
C C5 0.8678(5) 0.9174(5) 0.1663(5) 1.0 Uiso 0.0362(5) 2
C C4 0.7447(5) 0.9575(5) 0.2053(5) 1.0 Uiso 0.0362(5) 2
C C3 0.6421(5) 0.8718(5) 0.1431(5) 1.0 Uiso 0.0362(5) 2
C C2 0.6602(6) 0.7441(5) 0.0393(5) 1.0 Uiso 0.0362(5) 2
C C7 0.8054(5) 0.5712(4) -0.1301(4) 1.0 Uiso 0.0362(5) 2
C C9 0.9788(5) 1.0073(5) 0.2578(4) 1.0 Uiso 0.0362(5) 2
C C8 0.5097(4) 0.9142(5) 0.1830(4) 1.0 Uiso 0.0362(5) 2
O O1 0.9106(5) 0.5374(6) -0.1779(6) 1.0 Uiso 0.0362(5) 2
O O2 0.7029(5) 0.4973(6) -0.1771(4) 1.0 Uiso 0.0362(5) 2
O O5 0.9649(6) 1.1121(5) 0.3758(5) 1.0 Uiso 0.0362(5) 2
O O6 1.0891(6) 0.9590(6) 0.2042(5) 1.0 Uiso 0.0362(5) 2
O O3 0.4242(5) 0.8408(5) 0.1751(6) 1.0 Uiso 0.0362(5) 2
O O4 0.5007(6) 1.0392(5) 0.25540(35) 1.0 Uiso 0.0362(5) 2
H H6 0.7203(12) 0.4171(6) -0.2507(5) 1.0 Uiso 0.0364(6) 2
H H3 0.9688(6) 0.7606(10) 0.0326(8) 1.0 Uiso 0.0364(6) 2
H H5 1.1539(8) 1.0142(12) 0.2667(7) 1.0 Uiso 0.0364(6) 2
H H2 0.7305(10) 1.0446(5) 0.2767(7) 1.0 Uiso 0.0364(6) 2
H H4 0.4237(7) 1.0612(12) 0.2970(6) 1.0 Uiso 0.0364(6) 2
H H1 0.5902(8) 0.6853(8) -0.0035(7) 1.0 Uiso 0.0364(6) 2
C C10 0.7217(5) 0.7694(4) 0.5447(5) 1.0 Uiso 0.0362(5) 2
C C11 0.6117(5) 0.6896(5) 0.4796(5) 1.0 Uiso 0.0362(5) 2
C C12 0.6229(5) 0.5634(5) 0.3770(5) 1.0 Uiso 0.0362(5) 2
C C13 0.7424(6) 0.5087(4) 0.3325(5) 1.0 Uiso 0.0362(5) 2
C C14 0.8460(5) 0.5879(5) 0.3957(5) 1.0 Uiso 0.0362(5) 2
C C15 0.7547(7) 0.3685(5) 0.2185(6) 1.0 Uiso 0.0362(5) 2
N N1 0.8351(5) 0.7147(5) 0.4992(5) 1.0 Uiso 0.0362(5) 2
O O7 0.7234(6) 0.8888(4) 0.6419(5) 1.0 Uiso 0.0362(5) 2
H H7 0.5314(7) 0.7270(10) 0.5102(7) 1.0 Uiso 0.0364(6) 2
H H8 0.5478(8) 0.5113(9) 0.3349(6) 1.0 Uiso 0.0364(6) 2
H H9 0.9311(6) 0.5617(10) 0.3745(7) 1.0 Uiso 0.0364(6) 2
H H10 0.9065(7) 0.7670(9) 0.5415(6) 1.0 Uiso 0.0364(6) 2
H H11 0.761(7) 0.3178(15) 0.3116(26) 1.0 Uiso 0.0364(6) 2
H H12 0.831(4) 0.3562(21) 0.151(9) 1.0 Uiso 0.0364(6) 2
H H13 0.679(4) 0.3411(14) 0.119(7) 1.0 Uiso 0.0364(6) 2
O O8 0.7444(7) 0.2502(9) -0.3629(12) 1.0 Uiso 0.0362(5) 2
H H14 0.7096(21) 0.218(8) -0.272(7) 1.0 Uiso 0.0364(6) 2
H H15 0.8244(18) 0.216(5) -0.3979(28) 1.0 Uiso 0.0364(6) 2
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
C 30.0 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 16.0 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
H 30.0 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 2.0 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
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.07(33) 1_555 1_555 n
C6 C1 C7 117.84(34) 1_555 1_555 n
C2 C1 C7 120.78(34) 1_555 1_555 n
C1 C6 C5 120.47(34) 1_555 1_555 n
C1 C6 H3 120.1(5) 1_555 1_555 n
C5 C6 H3 119.5(5) 1_555 1_555 n
C6 C5 C4 118.34(34) 1_555 1_555 n
C6 C5 C9 121.5(4) 1_555 1_555 n
C4 C5 C9 119.8(4) 1_555 1_555 n
C5 C4 C3 121.03(35) 1_555 1_555 n
C5 C4 H2 119.7(5) 1_555 1_555 n
C3 C4 H2 119.3(5) 1_555 1_555 n
C4 C3 C2 120.49(34) 1_555 1_555 n
C4 C3 C8 121.3(4) 1_555 1_555 n
C2 C3 C8 118.15(35) 1_555 1_555 n
C1 C2 C3 118.60(33) 1_555 1_555 n
C1 C2 H1 120.8(5) 1_555 1_555 n
C3 C2 H1 120.6(5) 1_555 1_555 n
C1 C7 O1 121.6(4) 1_555 1_555 n
C1 C7 O2 113.1(4) 1_555 1_555 n
O1 C7 O2 125.3(4) 1_555 1_555 n
C5 C9 O5 121.2(4) 1_555 1_555 n
C5 C9 O6 113.7(4) 1_555 1_555 n
O5 C9 O6 125.1(4) 1_555 1_555 n
C3 C8 O3 123.4(4) 1_555 1_555 n
C3 C8 O4 112.8(4) 1_555 1_555 n
O3 C8 O4 123.1(4) 1_555 1_555 n
C7 O2 H6 111.0(7) 1_555 1_555 n
C9 O6 H5 111.0(7) 1_555 1_555 n
C8 O4 H4 110.7(7) 1_555 1_555 n
O6 H5 O7 174.2(6) 1_555 -1_776 n
C11 C10 N1 117.21(34) 1_555 1_555 n
C11 C10 O7 125.7(4) 1_555 1_555 n
N1 C10 O7 117.1(4) 1_555 1_555 n
C10 C11 C12 120.0(4) 1_555 1_555 n
C10 C11 H7 118.0(5) 1_555 1_555 n
C12 C11 H7 122.0(5) 1_555 1_555 n
C11 C12 C13 121.7(4) 1_555 1_555 n
C11 C12 H8 118.7(5) 1_555 1_555 n
C13 C12 H8 119.7(5) 1_555 1_555 n
C12 C13 C14 116.98(34) 1_555 1_555 n
C12 C13 C15 121.7(4) 1_555 1_555 n
C14 C13 C15 121.4(4) 1_555 1_555 n
C13 C14 N1 121.5(4) 1_555 1_555 n
C13 C14 H9 124.4(5) 1_555 1_555 n
N1 C14 H9 114.1(5) 1_555 1_555 n
C13 C15 H11 109.4(8) 1_555 1_555 n
C13 C15 H12 109.5(16) 1_555 1_555 n
C13 C15 H13 109.2(16) 1_555 1_555 n
H11 C15 H12 109.8(12) 1_555 1_555 n
H11 C15 H13 109.7(14) 1_555 1_555 n
H12 C15 H13 109.2(6) 1_555 1_555 n
C10 N1 C14 122.7(4) 1_555 1_555 n
C10 N1 H10 117.0(5) 1_555 1_555 n
C14 N1 H10 120.4(5) 1_555 1_555 n
H5 O7 C10 128.9(7) -1_776 1_555 n
H14 O8 H15 115.5(31) 1_555 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.3898(21) 1_555 n
C1 C2 1.3869(21) 1_555 n
C1 C7 1.4939(21) 1_555 n
C1 H3 2.039(6) 1_555 n
C1 H1 2.043(6) 1_555 n
C6 C1 1.3898(21) 1_555 n
C6 C5 1.3891(21) 1_555 n
C6 H3 0.9500(11) 1_555 n
C5 C6 1.3891(21) 1_555 n
C5 C4 1.3921(21) 1_555 n
C5 C9 1.4958(21) 1_555 n
C5 H3 2.032(6) 1_555 n
C5 H2 2.037(5) 1_555 n
C4 C5 1.3921(21) 1_555 n
C4 C3 1.3892(21) 1_555 n
C4 H2 0.9500(11) 1_555 n
C3 C4 1.3892(21) 1_555 n
C3 C2 1.3857(21) 1_555 n
C3 C8 1.4917(21) 1_555 n
C3 H2 2.031(5) 1_555 n
C3 H1 2.041(5) 1_555 n
C2 C1 1.3869(21) 1_555 n
C2 C3 1.3857(21) 1_555 n
C2 H1 0.9499(11) 1_555 n
C7 C1 1.4939(21) 1_555 n
C7 O1 1.2156(21) 1_555 n
C7 O2 1.3152(21) 1_555 n
C7 H6 1.840(7) 1_555 n
C9 C5 1.4958(21) 1_555 n
C9 O5 1.2132(21) 1_555 n
C9 O6 1.3159(21) 1_555 n
C9 H5 1.842(7) 1_555 n
C8 C3 1.4917(21) 1_555 n
C8 O3 1.2115(21) 1_555 n
C8 O4 1.3115(21) 1_555 n
C8 H4 1.835(7) 1_555 n
O1 C7 1.2156(21) 1_555 n
O2 C7 1.3152(21) 1_555 n
O2 H6 0.8999(11) 1_555 n
O5 C9 1.2132(21) 1_555 n
O5 H10 1.833(7) -1_776 n
O6 C9 1.3159(21) 1_555 n
O6 H5 0.8999(11) 1_555 n
O3 C8 1.2115(21) 1_555 n
O3 H14 1.8626(22) -1_665 n
O4 C8 1.3115(21) 1_555 n
O4 H4 0.9001(11) 1_555 n
H6 C7 1.840(7) 1_555 n
H6 O2 0.8999(11) 1_555 n
H6 O8 1.780(10) 1_555 n
H3 C1 2.039(6) 1_555 n
H3 C6 0.9500(11) 1_555 n
H3 C5 2.032(6) 1_555 n
H5 C9 1.842(7) 1_555 n
H5 O6 0.8999(11) 1_555 n
H5 O7 1.632(8) -1_776 n
H2 C5 2.037(5) 1_555 n
H2 C4 0.9500(11) 1_555 n
H2 C3 2.031(5) 1_555 n
H4 C8 1.835(7) 1_555 n
H4 O4 0.9001(11) 1_555 n
H4 O7 1.695(8) -1_676 n
H1 C1 2.043(6) 1_555 n
H1 C3 2.041(5) 1_555 n
H1 C2 0.9499(11) 1_555 n
C10 C11 1.4126(21) 1_555 n
C10 N1 1.3530(21) 1_555 n
C10 O7 1.2764(21) 1_555 n
C10 H7 2.039(6) 1_555 n
C10 H10 1.951(6) 1_555 n
C11 C10 1.4126(21) 1_555 n
C11 C12 1.3587(21) 1_555 n
C11 H7 0.9500(11) 1_555 n
C11 H8 1.997(6) 1_555 n
C12 C11 1.3587(21) 1_555 n
C12 C13 1.4097(21) 1_555 n
C12 H7 2.029(5) 1_555 n
C12 H8 0.9501(11) 1_555 n
C13 C12 1.4097(21) 1_555 n
C13 C14 1.3551(21) 1_555 n
C13 C15 1.5095(21) 1_555 n
C13 H8 2.053(6) 1_555 n
C13 H9 2.048(5) 1_555 n
C13 H11 2.055(10) 1_555 n
C13 H12 2.056(19) 1_555 n
C13 H13 2.052(20) 1_555 n
C14 C13 1.3551(21) 1_555 n
C14 N1 1.3662(21) 1_555 n
C14 H9 0.9500(11) 1_555 n
C14 H10 1.996(5) 1_555 n
C15 C13 1.5095(21) 1_555 n
C15 H11 0.9804(11) 1_555 n
C15 H12 0.9801(11) 1_555 n
C15 H13 0.9801(11) 1_555 n
N1 C10 1.3530(21) 1_555 n
N1 C14 1.3662(21) 1_555 n
N1 H9 1.957(6) 1_555 n
N1 H10 0.9201(11) 1_555 n
O7 H5 1.632(8) -1_776 n
O7 H4 1.695(8) -1_676 n
O7 C10 1.2764(21) 1_555 n
H7 C10 2.039(6) 1_555 n
H7 C11 0.9500(11) 1_555 n
H7 C12 2.029(5) 1_555 n
H8 C11 1.997(6) 1_555 n
H8 C12 0.9501(11) 1_555 n
H8 C13 2.053(6) 1_555 n
H9 C13 2.048(5) 1_555 n
H9 C14 0.9500(11) 1_555 n
H9 N1 1.957(6) 1_555 n
H10 O5 1.833(7) -1_776 n
H10 C10 1.951(6) 1_555 n
H10 C14 1.996(5) 1_555 n
H10 N1 0.9201(11) 1_555 n
H11 C13 2.055(10) 1_555 n
H11 C15 0.9804(11) 1_555 n
H11 H12 1.604(12) 1_555 n
H11 H13 1.603(14) 1_555 n
H12 C13 2.056(19) 1_555 n
H12 C15 0.9801(11) 1_555 n
H12 H11 1.604(12) 1_555 n
H12 H13 1.598(6) 1_555 n
H13 C13 2.052(20) 1_555 n
H13 C15 0.9801(11) 1_555 n
H13 H11 1.603(14) 1_555 n
H13 H12 1.598(6) 1_555 n
O8 H6 1.780(10) 1_555 n
O8 H14 0.9428(11) 1_555 n
O8 H15 0.9423(11) 1_555 n
H14 O3 1.8626(22) -1_665 n
H14 O8 0.9428(11) 1_555 n
H14 H15 1.594(28) 1_555 n
H15 O8 0.9423(11) 1_555 n
H15 H14 1.594(28) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
9158.0 0.0001092 9283.75977 9283.75977
9125.0 0.0001096 9256.40234 9256.40234
9185.0 0.0001089 9231.25098 9231.25098
9133.0 0.0001095 9208.18945 9208.18945
9209.0 0.0001086 9187.12109 9187.12109
9060.0 0.0001104 9167.92969 9167.92969
9118.0 0.0001097 9150.52051 9150.52051
9055.0 0.0001104 9134.79688 9134.79688
9110.0 0.0001098 9120.66797 9120.66797
9159.0 0.0001092 9108.04590 9108.04590
8935.0 0.0001119 9096.84082 9096.84082
9077.0 0.0001102 9086.97461 9086.97461
9069.0 0.0001103 9078.36328 9078.36328
9194.0 0.0001088 9070.94043 9070.94043
9235.0 0.0001083 9064.61523 9064.61523
9034.0 0.0001107 9059.33594 9059.33594
9017.0 0.0001109 9055.02637 9055.02637
8999.0 0.0001111 9051.62500 9051.62500
9226.0 0.0001084 9049.06836 9049.06836
9177.0 0.0001090 9047.29590 9047.29590
9171.0 0.0001090 9046.25293 9046.25293
9085.0 0.0001101 9045.88965 9045.88965
9240.0 0.0001082 9046.14258 9046.14258
9034.0 0.0001107 9046.97461 9046.97461
9238.0 0.0001082 9048.32813 9048.32813
9105.0 0.0001098 9050.16699 9050.16699
9054.0 0.0001104 9052.44629 9052.44629
9147.0 0.0001093 9055.11914 9055.11914
9041.0 0.0001106 9058.15137 9058.15137
9173.0 0.0001090 9061.50391 9061.50391
9152.0 0.0001093 9065.13867 9065.13867
9166.0 0.0001091 9069.02734 9069.02734
9159.0 0.0001092 9073.13574 9073.13574
8944.0 0.0001118 9077.43066 9077.43066
9281.0 0.0001077 9081.89063 9081.89063
9127.0 0.0001096 9086.47852 9086.47852
9075.0 0.0001102 9091.17773 9091.17773
9245.0 0.0001082 9095.95703 9095.95703
9088.0 0.0001100 9100.80273 9100.80273
9110.0 0.0001098 9105.68359 9105.68359
9127.0 0.0001096 9110.58203 9110.58203
9097.0 0.0001099 9115.48242 9115.48242
9122.0 0.0001096 9120.36523 9120.36523
9272.0 0.0001079 9125.21680 9125.21680
9050.0 0.0001105 9130.00586 9130.00586
9120.0 0.0001096 9134.73926 9134.73926
9350.0 0.0001070 9139.39160 9139.39160
9218.0 0.0001085 9143.95313 9143.95313
9086.0 0.0001101 9148.41406 9148.41406
9152.0 0.0001093 9152.76270 9152.76270
9237.0 0.0001083 9156.99023 9156.99023
9071.0 0.0001102 9161.08203 9161.08203
8962.0 0.0001116 9165.03516 9165.03516
9182.0 0.0001089 9168.84277 9168.84277
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9134.0 0.0001095 9175.99023 9175.99023
9134.0 0.0001095 9179.32129 9179.32129
9190.0 0.0001088 9182.48145 9182.48145
9148.0 0.0001093 9185.47266 9185.47266
9034.0 0.0001107 9188.28613 9188.28613
9169.0 0.0001091 9190.91992 9190.91992
9179.0 0.0001089 9193.37109 9193.37109
9266.0 0.0001079 9195.64063 9195.64063
9243.0 0.0001082 9197.72559 9197.72559
9135.0 0.0001095 9199.62793 9199.62793
9322.0 0.0001073 9201.34668 9201.34668
9085.0 0.0001101 9202.87598 9202.87598
8995.0 0.0001112 9204.22559 9204.22559
9024.0 0.0001108 9205.38770 9205.38770
9023.0 0.0001108 9206.37109 9206.37109
9012.0 0.0001110 9207.17188 9207.17188
9116.0 0.0001097 9207.79492 9207.79492
9177.0 0.0001090 9208.24219 9208.24219
9291.0 0.0001076 9208.51270 9208.51270
9025.0 0.0001108 9208.61230 9208.61230
9129.0 0.0001095 9208.54395 9208.54395
9105.0 0.0001098 9208.31055 9208.31055
9057.0 0.0001104 9207.91797 9207.91797
9079.0 0.0001101 9207.36426 9207.36426
9138.0 0.0001094 9206.65723 9206.65723
9271.0 0.0001079 9205.79980 9205.79980
9098.0 0.0001099 9204.79688 9204.79688
9146.0 0.0001093 9203.64844 9203.64844
9015.0 0.0001109 9202.36719 9202.36719
9073.0 0.0001102 9200.95117 9200.95117
9066.0 0.0001103 9199.40527 9199.40527
9145.0 0.0001093 9197.73828 9197.73828
9057.0 0.0001104 9195.95020 9195.95020
9176.0 0.0001090 9194.04883 9194.04883
9219.0 0.0001085 9192.03418 9192.03418
9251.0 0.0001081 9189.92090 9189.92090
9148.0 0.0001093 9187.70801 9187.70801
9185.0 0.0001089 9185.39453 9185.39453
9198.0 0.0001087 9183.00000 9183.00000
9165.0 0.0001091 9180.51855 9180.51855
9089.0 0.0001100 9177.95801 9177.95801
9077.0 0.0001102 9175.32129 9175.32129
9224.0 0.0001084 9172.62012 9172.62012
9266.0 0.0001079 9169.85059 9169.85059
9101.0 0.0001099 9167.02441 9167.02441
9200.0 0.0001087 9164.14746 9164.14746
9180.0 0.0001089 9161.21875 9161.21875
9113.0 0.0001097 9158.24512 9158.24512
9135.0 0.0001095 9155.23828 9155.23828
9113.0 0.0001097 9152.19141 9152.19141
9093.0 0.0001100 9149.12109 9149.12109
9214.0 0.0001085 9146.02148 9146.02148
9021.0 0.0001109 9142.90527 9142.90527
9022.0 0.0001108 9139.77930 9139.77930
9143.0 0.0001094 9136.63379 9136.63379
9083.0 0.0001101 9133.48633 9133.48633
9225.0 0.0001084 9130.34180 9130.34180
9197.0 0.0001087 9127.19531 9127.19531
9148.0 0.0001093 9124.05859 9124.05859
9072.0 0.0001102 9120.93262 9120.93262
9155.0 0.0001092 9117.82031 9117.82031
9114.0 0.0001097 9114.73047 9114.73047
9106.0 0.0001098 9111.66504 9111.66504
9196.0 0.0001087 9108.62402 9108.62402
9145.0 0.0001093 9105.61914 9105.61914
9061.0 0.0001104 9102.64258 9102.64258
9128.0 0.0001096 9099.71289 9099.71289
9062.0 0.0001104 9096.81641 9096.81641
9015.0 0.0001109 9093.97168 9093.97168
9143.0 0.0001094 9091.17285 9091.17285
9206.0 0.0001086 9088.42480 9092.85352
9172.0 0.0001090 9085.73438 9090.33496
9113.0 0.0001097 9083.09766 9132.68066
9173.0 0.0001090 9080.52148 9132.03711
9195.0 0.0001088 9078.01074 9131.57422
9116.0 0.0001097 9075.56543 9131.30273
9159.0 0.0001092 9073.18848 9131.23340
9277.0 0.0001078 9070.88477 9131.38379
9165.0 0.0001091 9068.64551 9131.75879
9267.0 0.0001079 9066.48828 9132.38672
9155.0 0.0001092 9064.40918 9133.28223
8963.0 0.0001116 9062.40723 9134.46191
9006.0 0.0001110 9060.48535 9135.94531
9037.0 0.0001107 9058.64746 9137.76172
9274.0 0.0001078 9056.89551 9139.93555
9163.0 0.0001091 9055.23242 9142.49609
9139.0 0.0001094 9053.64941 9145.46875
9293.0 0.0001076 9052.16406 9148.90527
9221.0 0.0001084 9050.76270 9152.83203
9277.0 0.0001078 9049.45703 9157.30664
9210.0 0.0001086 9048.24121 9162.37598
9198.0 0.0001087 9047.12012 9168.10645
9290.0 0.0001076 9046.09277 9174.56543
9291.0 0.0001076 9045.15820 9181.83398
9321.0 0.0001073 9044.32031 9190.00977
9384.0 0.0001066 9043.58496 9199.20996
9368.0 0.0001067 9042.93848 9209.55078
9440.0 0.0001059 9042.39355 9221.19727
9303.0 0.0001075 9041.94727 9234.33008
9415.0 0.0001062 9041.59668 9249.16602
9414.0 0.0001062 9041.34863 9265.97363
9448.0 0.0001058 9041.19238 9285.06348
9346.0 0.0001070 9041.13965 9306.83691
9367.0 0.0001068 9041.18262 9331.77051
9501.0 0.0001053 9041.32031 9360.46191
9471.0 0.0001056 9041.55859 9393.67188
9490.0 0.0001054 9041.89453 9432.35938
9548.0 0.0001047 9042.32910 9477.75684
9467.0 0.0001056 9042.85352 9531.46777
9652.0 0.0001036 9043.47949 9595.63281
9898.0 0.0001010 9044.20117 9673.11035
9842.0 0.0001016 9045.01172 9767.82129
9915.0 0.0001009 9045.92188 9885.32324
10089.0 0.0000991 9046.92090 10033.84961
10387.0 0.0000963 9048.01563 10227.12207
10634.0 0.0000940 9049.20020 10492.34863
11050.0 0.0000905 9050.47070 10892.50781
11770.0 0.0000850 9051.83301 11578.17383
13008.0 0.0000769 9053.28320 12879.44336
15066.0 0.0000664 9054.81836 15410.88867
19091.0 0.0000524 9056.43945 20084.72070
25586.0 0.0000391 9058.14844 27858.39063
35551.0 0.00002813 9059.93555 39056.96094
49093.0 0.00002037 9061.80273 52200.66406
61669.0 0.00001622 9063.75195 63806.24609
69312.0 0.00001443 9065.78027 68966.42969
66122.0 0.00001512 9067.88477 63082.94922
53865.0 0.00001856 9070.06348 48995.67578
39113.0 0.00002557 9072.31738 34135.44922
26493.0 0.0000377 9074.64355 23059.22852
18494.0 0.0000541 9077.03809 16526.30664
14499.0 0.0000690 9079.50391 13282.08203
12309.0 0.0000812 9082.03418 11795.63867
11026.0 0.0000907 9084.62598 11071.96094
10597.0 0.0000944 9087.28613 10653.09082
10402.0 0.0000961 9090.00488 10369.01465
9923.0 0.0001008 9092.78418 10159.41699
9775.0 0.0001023 9095.62012 9998.71387
9720.0 0.0001029 9098.51367 9872.77539
9744.0 0.0001026 9101.45801 9772.45215
9571.0 0.0001045 9104.45703 9691.44043
9536.0 0.0001049 9107.50000 9625.24902
9427.0 0.0001061 9110.59473 9570.62598
9476.0 0.0001055 9113.73535 9525.15625
9458.0 0.0001057 9116.91699 9487.02246
9341.0 0.0001071 9120.14355 9454.84082
9276.0 0.0001078 9123.40723 9427.53320
9276.0 0.0001078 9126.70410 9404.25488
9198.0 0.0001087 9130.04297 9384.34863
9249.0 0.0001081 9133.41016 9367.26855
9341.0 0.0001071 9136.81250 9352.59082
9198.0 0.0001087 9140.24219 9339.95508
9365.0 0.0001068 9143.69629 9329.07129
9272.0 0.0001079 9147.17773 9319.70313
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9297.0 0.0001076 9154.20215 9304.73047
9244.0 0.0001082 9157.74512 9298.81836
9209.0 0.0001086 9161.30273 9293.78418
9306.0 0.0001075 9164.87695 9289.52734
9206.0 0.0001086 9168.46094 9285.95410
9417.0 0.0001062 9172.05469 9282.98926
9436.0 0.0001060 9175.65527 9280.56543
9217.0 0.0001085 9179.26074 9278.62305
9152.0 0.0001093 9182.87207 9277.11523
9242.0 0.0001082 9186.48438 9275.99414
9136.0 0.0001095 9190.09277 9275.21680
9270.0 0.0001079 9193.70020 9274.75293
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9332.0 0.0001072 9204.49316 9274.94043
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9245.0 0.0001082 9222.23242 9279.11523
9195.0 0.0001088 9225.72559 9280.36914
9303.0 0.0001075 9229.19531 9277.26855
9232.0 0.0001083 9232.64453 9278.89160
9220.0 0.0001085 9236.06641 9236.06641
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9232.0 0.0001083 9246.15234 9246.15234
9338.0 0.0001071 9249.45410 9249.45410
9261.0 0.0001080 9252.71777 9252.71777
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9313.0 0.0001074 9274.43848 9274.43848
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9315.0 0.0001074 9296.36328 9296.36328
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9325.0 0.0001072 9301.28027 9301.28027
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9252.0 0.0001081 9305.94922 9305.94922
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9256.0 0.0001080 9318.38867 9318.38867
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9210.0 0.0001086 9327.47266 9327.47266
9038.0 0.0001106 9325.91602 9325.91602
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9219.0 0.0001085 9320.75684 9320.75684
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9214.0 0.0001085 9310.55957 9310.55957
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9216.0 0.0001085 9284.39941 9284.39941
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9040.0 0.0001106 9194.13477 9194.13477
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9260.0 0.0001080 9185.14160 9185.14160
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9350.0 0.0001070 9132.53320 9132.53320
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9230.0 0.0001083 9059.63086 9060.06445
9212.0 0.0001086 9054.23926 9054.67773
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9318.0 0.0001073 9016.07422 9016.54785
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9269.0 0.0001079 8994.01367 9104.30664
9264.0 0.0001079 8988.47656 9101.96289
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9317.0 0.0001073 8966.30566 9094.06250
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9416.0 0.0001062 8955.20996 9091.13574
9225.0 0.0001084 8949.66309 9089.96973
9339.0 0.0001071 8944.11621 9089.02051
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4511.0 0.0002217 4254.85742 4500.42676
4418.0 0.0002263 4254.05762 4503.00391
4408.0 0.0002269 4253.23389 4506.31982
4580.0 0.0002183 4252.38770 4510.31104
4492.0 0.0002226 4251.51611 4514.88574
4580.0 0.0002183 4250.62109 4519.97559
4534.0 0.0002206 4249.70361 4525.41016
4482.0 0.0002231 4248.76025 4531.33398
4464.0 0.0002240 4247.79492 4537.66016
4604.0 0.0002172 4246.80566 4544.32129
4501.0 0.0002222 4245.79541 4551.31152
4599.0 0.0002174 4244.76074 4558.55371
4621.0 0.0002164 4243.70557 4565.81152
4610.0 0.0002169 4242.62793 4572.91553
4700.0 0.0002128 4241.52881 4579.60352
4731.0 0.0002114 4240.40918 4585.47900
4741.0 0.0002109 4239.27002 4590.27441
4778.0 0.0002093 4238.10547 4593.59326
4756.0 0.0002103 4236.92432 4595.14404
4742.0 0.0002109 4235.72266 4594.73779
4760.0 0.0002101 4234.50439 4592.30469
4831.0 0.0002070 4233.26660 4587.92969
4750.0 0.0002105 4232.00879 4581.79932
4731.0 0.0002114 4230.73535 4574.20459
4736.0 0.0002111 4229.44482 4565.45410
4676.0 0.0002139 4228.13574 4555.90527
4636.0 0.0002157 4226.81201 4545.85352
4681.0 0.0002136 4225.47412 4535.55176
4613.0 0.0002168 4224.11963 4525.21289
4665.0 0.0002144 4222.75146 4515.01563
4611.0 0.0002169 4221.36816 4505.14502
4541.0 0.0002202 4219.97363 4495.80371
4563.0 0.0002192 4218.56592 4487.05957
4478.0 0.0002233 4217.14551 4479.13721
4437.0 0.0002254 4215.71436 4472.16064
4489.0 0.0002228 4214.27100 4466.31006
4431.0 0.0002257 4212.82080 4461.66699
4443.0 0.0002251 4211.35791 4457.85986
4438.0 0.0002253 4209.88818 4455.87793
4494.0 0.0002225 4208.41016 4455.25586
4460.0 0.0002242 4206.92334 4455.93994
4581.0 0.0002183 4205.43262 4457.87402
4421.0 0.0002262 4203.93213 4460.94434
4452.0 0.0002246 4202.42676 4465.07861
4431.0 0.0002257 4200.91650 4470.02344
4447.0 0.0002249 4199.40527 4475.66162
4448.0 0.0002248 4197.88477 4481.81641
4511.0 0.0002217 4196.36084 4488.32861
4536.0 0.0002205 4194.83643 4494.81445
4614.0 0.0002167 4193.31299 4501.52930
4516.0 0.0002214 4191.78320 4508.16016
4543.0 0.0002201 4190.25244 4514.63574
4645.0 0.0002153 4188.72119 4520.98877
4535.0 0.0002205 4187.19141 4527.19238
4634.0 0.0002158 4185.65967 4533.39404
4694.0 0.0002130 4184.12842 4539.74414
4771.0 0.0002096 4182.59912 4546.45654
4695.0 0.0002130 4181.06982 4553.73535
4741.0 0.0002109 4179.54150 4561.80957
4749.0 0.0002106 4178.01416 4570.92041
4593.0 0.0002177 4176.48975 4581.28076
4722.0 0.0002118 4174.96533 4593.10498
4744.0 0.0002108 4173.44336 4606.57520
4628.0 0.0002161 4171.92285 4621.85498
4554.0 0.0002196 4170.40186 4638.84521
4664.0 0.0002144 4168.88477 4657.85303
4727.0 0.0002116 4167.36865 4678.68164
4734.0 0.0002112 4165.85156 4701.22803
4704.0 0.0002126 4164.33447 4725.31201
4692.0 0.0002131 4162.81494 4750.72168
4756.0 0.0002103 4161.29883 4777.18506
4763.0 0.0002100 4159.77881 4804.40771
4792.0 0.0002087 4158.25586 4831.99170
4802.0 0.0002082 4156.72900 4859.52246
4771.0 0.0002096 4155.19824 4886.50342
4849.0 0.0002062 4153.66064 4912.35449
4887.0 0.0002046 4152.11621 4936.40820
4935.0 0.0002026 4150.56250 4957.94434
4980.0 0.0002008 4148.99854 4976.23145
5005.0 0.0001998 4147.42383 4990.57568
4878.0 0.0002050 4145.83301 5000.37793
4889.0 0.0002045 4144.22803 5005.19727
4932.0 0.0002028 4142.60352 5004.72461
4776.0 0.0002094 4140.95557 4998.91064
4957.0 0.0002017 4139.28857 4987.82861
4888.0 0.0002046 4137.59326 4971.78320
4875.0 0.0002051 4135.86621 4951.24365
4807.0 0.0002080 4134.10840 4926.78516
4775.0 0.0002094 4132.31348 4899.07471
4754.0 0.0002103 4130.47852 4868.59180
4661.0 0.0002145 4128.59961 4836.47266
4716.0 0.0002120 4126.67139 4802.98096
4597.0 0.0002175 4124.69141 4768.77539
4606.0 0.0002171 4122.65283 4734.32520
4672.0 0.0002140 4120.54932 4700.19238
4597.0 0.0002175 4118.38232 4666.75830
4594.0 0.0002177 4116.13770 4634.37891
4583.0 0.0002182 4113.81396 4603.37061
4578.0 0.0002184 4111.40186 4573.92969
4434.0 0.0002255 4108.90137 4546.37109
4419.0 0.0002263 4106.29541 4520.78906
4489.0 0.0002228 4103.58398 4497.27539
4433.0 0.0002256 4100.75977 4475.91602
4484.0 0.0002230 4097.80811 4456.76025
4345.0 0.0002301 4094.72461 4439.85254
4473.0 0.0002236 4091.49829 4425.24707
4535.0 0.0002205 4088.12524 4412.88135
4408.0 0.0002269 4084.58740 4402.75684
4424.0 0.0002260 4080.87671 4394.82227
4523.0 0.0002211 4076.98853 4389.00049
4403.0 0.0002271 4072.90161 4385.17822
4353.0 0.0002297 4068.60840 4383.24023
4446.0 0.0002249 4064.09644 4382.93018
4449.0 0.0002248 4059.35498 4384.17480
4435.0 0.0002255 4054.36670 4386.70020
4399.0 0.0002273 4049.11646 4390.24316
4419.0 0.0002263 4043.59424 4394.51563
4379.0 0.0002284 4037.77905 4399.16504
4468.0 0.0002238 4031.65479 4403.79736
4495.0 0.0002225 4025.20776 4407.95850
4357.0 0.0002295 4018.42261 4411.15576
4361.0 0.0002293 4011.27246 4412.82520
4497.0 0.0002224 4003.74268 4412.31494
4432.0 0.0002256 3995.81445 4409.26611
4391.0 0.0002277 3987.47046 4403.11572
4443.0 0.0002251 3978.67822 4393.50049
4349.0 0.0002299 3969.42188 4380.25146
4313.0 0.0002319 3959.68457 4363.37158
4317.0 0.0002316 3949.42773 4342.97119
4349.0 0.0002299 3938.63281 4319.42236
4370.0 0.0002288 3927.27417 4293.10986
4348.0 0.0002300 3915.33569 4264.52100
4413.0 . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146884
