# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_publication_text
_database_code_depnum_ccdc_archive 'CCDC 1426975'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_audit_creation_date             2014-08-16
_audit_creation_method           'Materials Studio'

_chemical_name_systematic        'Quercetin-NIcotinamide cocrystal'
_chemical_name_common            QUER-NICO
_chemical_formula_moiety         'C15 H10 O7, C6 H6 N2 O'
_chemical_formula_sum            'C21 H16 N2 O8'
_chemical_properties_physical    Hygroscopic
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
_chemical_melting_point          498.07
_exptl_crystal_colour            'pale yellow'
_diffrn_ambient_temperature      298.15
_chemical_formula_weight         424.36
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
_chemical_absolute_configuration ?
_space_group_name_Hall           '-P 2yba'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a                   24.5332
_cell_length_b                   5.2575
_cell_length_c                   22.0935
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.6259
_cell_angle_gamma                90.0000
_cell_volume                     2630.37
_cell_formula_units_Z            4
_cell_measurement_reflns_used    435
_cell_measurement_theta_min      3.5084
_cell_measurement_theta_max      49.9864
_cell_measurement_temperature    298.15
_pd_char_colour                  yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K/a~1~'
_diffrn_radiation_wavelength     1.5046
_diffrn_source                   'ceramic X-Ray tube'
_diffrn_source_type              'long fine focus'
_diffrn_radiation_monochromator  none

_diffrn_measurement_device_type  "PANalytical X'Pert PRO"

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            3250
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         3.5084
_diffrn_reflns_theta_max         49.9864
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  'polynomial order'

_pd_proc_ls_prof_R_factor        6.38
_pd_proc_ls_prof_wR_factor       8.37
_refine_ls_matrix_type           full
_refine_ls_goodness_of_fit_all   ?
_refine_ls_number_reflns         870
_refine_ls_number_parameters     ?
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.84856 -0.10811 0.07097
C2 C 0.81568 -0.31247 0.07748
C3 C 0.82806 -0.41434 0.13927
C4 C 0.87216 -0.31090 0.19390
C5 C 0.90626 -0.10457 0.18813
C6 C 0.89282 -0.00525 0.12534
O7 O 0.92169 0.20818 0.11594
C8 C 0.97887 0.24163 0.15919
C9 C 0.99748 0.16855 0.22327
C10 C 0.95547 0.01750 0.24575
C11 C 1.06350 0.38348 0.05152
C12 C 1.02762 0.26597 0.07874
C13 C 1.01909 0.37084 0.13231
C14 C 1.04774 0.59752 0.15955
C15 C 1.08187 0.72054 0.13136
C16 C 1.08877 0.62121 0.07633
O17 O 1.07166 0.26357 0.00054
O18 O 1.12060 0.75310 0.04690
O19 O 1.05315 0.22774 0.26707
O20 O 0.77039 -0.41117 0.02459
O21 O 0.87993 -0.42270 0.25320
H22 H 0.83903 -0.02391 0.02241
H23 H 0.80226 -0.57660 0.14523
H24 H 1.00573 0.08652 0.05720
H25 H 1.04256 0.68292 0.20243
H26 H 1.10366 0.89999 0.15293
H27 H 1.08111 0.39364 -0.02410
H28 H 1.10324 0.91899 0.03659
H29 H 1.08257 0.17695 0.25096
H30 H 0.75195 -0.26941 -0.00314
H31 H 0.87905 -0.29119 0.28305
O32 O 0.98793 -0.16848 0.28900
C1 C 0.65144 0.39189 0.92903
C2 C 0.68432 0.18753 0.92252
C3 C 0.67194 0.08566 0.86073
C4 C 0.62784 0.18910 0.80610
C5 C 0.59374 0.39543 0.81187
C6 C 0.60718 0.49475 0.87466
O7 O 0.57831 0.70818 0.88406
C8 C 0.52113 0.74163 0.84081
C9 C 0.50252 0.66855 0.77673
C10 C 0.54453 0.51750 0.75425
C11 C 0.43650 0.88348 0.94848
C12 C 0.47238 0.76597 0.92126
C13 C 0.48091 0.87084 0.86769
C14 C 0.45226 1.09752 0.84045
C15 C 0.41813 1.22054 0.86864
C16 C 0.41123 1.12121 0.92367
O17 O 0.42834 0.76357 0.99946
O18 O 0.37940 1.25310 0.95310
O19 O 0.44685 0.72774 0.73293
O20 O 0.72961 0.08883 0.97541
O21 O 0.62007 0.07730 0.74680
H22 H 0.66097 0.47609 0.97759
H23 H 0.69774 -0.07660 0.85477
H24 H 0.49427 0.58652 0.94280
H25 H 0.45744 1.18292 0.79757
H26 H 0.39634 1.39999 0.84707
H27 H 0.41889 0.89364 1.02410
H28 H 0.39676 1.41899 0.96341
H29 H 0.41743 0.67695 0.74904
H30 H 0.74805 0.23059 1.00314
H31 H 0.62095 0.20881 0.71695
O32 O 0.51207 0.33152 0.71100
C1 C 0.15144 1.10811 0.92903
C2 C 0.18432 1.31247 0.92252
C3 C 0.17194 1.41434 0.86073
C4 C 0.12784 1.31090 0.80610
C5 C 0.09374 1.10457 0.81187
C6 C 0.10718 1.00525 0.87466
O7 O 0.07831 0.79182 0.88406
C8 C 0.02113 0.75837 0.84081
C9 C 0.00252 0.83145 0.77673
C10 C 0.04453 0.98250 0.75425
C11 C -0.06350 0.61652 0.94848
C12 C -0.02762 0.73403 0.92126
C13 C -0.01909 0.62916 0.86769
C14 C -0.04774 0.40248 0.84045
C15 C -0.08187 0.27946 0.86864
C16 C -0.08877 0.37879 0.92367
O17 O -0.07166 0.73643 0.99946
O18 O -0.12060 0.24690 0.95310
O19 O -0.05315 0.77226 0.73293
O20 O 0.22961 1.41117 0.97541
O21 O 0.12007 1.42270 0.74680
H22 H 0.16097 1.02391 0.97759
H23 H 0.19774 1.57660 0.85477
H24 H -0.00573 0.91348 0.94280
H25 H -0.04256 0.31708 0.79757
H26 H -0.10366 0.10001 0.84707
H27 H -0.08111 0.60636 1.02410
H28 H -0.10324 0.08101 0.96341
H29 H -0.08257 0.82305 0.74904
H30 H 0.24805 1.26941 1.00314
H31 H 0.12095 1.29119 0.71695
O32 O 0.01207 1.16848 0.71100
C1 C 0.34856 0.60811 0.07097
C2 C 0.31568 0.81247 0.07748
C3 C 0.32806 0.91434 0.13927
C4 C 0.37216 0.81090 0.19390
C5 C 0.40626 0.60457 0.18813
C6 C 0.39282 0.50525 0.12534
O7 O 0.42169 0.29182 0.11594
C8 C 0.47887 0.25837 0.15919
C9 C 0.49748 0.33145 0.22327
C10 C 0.45547 0.48250 0.24575
C11 C 0.56350 0.11652 0.05152
C12 C 0.52762 0.23403 0.07874
C13 C 0.51909 0.12916 0.13231
C14 C 0.54774 -0.09752 0.15955
C15 C 0.58187 -0.22054 0.13136
C16 C 0.58877 -0.12121 0.07633
O17 O 0.57166 0.23643 0.00054
O18 O 0.62060 -0.25310 0.04690
O19 O 0.55315 0.27226 0.26707
O20 O 0.27039 0.91117 0.02459
O21 O 0.37993 0.92270 0.25320
H22 H 0.33903 0.52391 0.02241
H23 H 0.30226 1.07660 0.14523
H24 H 0.50573 0.41348 0.05720
H25 H 0.54256 -0.18292 0.20243
H26 H 0.60366 -0.39999 0.15293
H27 H 0.58111 0.10636 -0.02410
H28 H 0.60324 -0.41899 0.03659
H29 H 0.58257 0.32305 0.25096
H30 H 0.25195 0.76941 -0.00314
H31 H 0.37905 0.79119 0.28305
O32 O 0.48793 0.66848 0.28900
C33 C 0.77066 0.34602 0.68125
C34 C 0.72661 0.19082 0.63937
C35 C 0.66950 0.21479 0.63781
N36 N 0.65518 0.38258 0.67513
C37 C 0.69785 0.53300 0.71538
C38 C 0.75692 0.51974 0.72083
C39 C 0.80348 0.68566 0.76724
N40 N 0.79840 0.70303 0.82638
O41 O 0.84394 0.79293 0.75879
H42 H 0.81590 0.32649 0.68300
H43 H 0.73608 0.04983 0.60795
H44 H 0.63282 0.09657 0.60570
H45 H 0.68209 0.66722 0.74314
H46 H 0.77129 0.58302 0.83671
H47 H 0.83645 0.75539 0.86254
C33 C 0.22934 0.65398 0.31875
C34 C 0.27339 0.80918 0.36063
C35 C 0.33050 0.78521 0.36219
N36 N 0.34482 0.61742 0.32487
C37 C 0.30215 0.46700 0.28462
C38 C 0.24308 0.48026 0.27917
C39 C 0.19652 0.31434 0.23276
N40 N 0.20160 0.29697 0.17362
O41 O 0.15606 0.20707 0.24121
H42 H 0.18410 0.67351 0.31700
H43 H 0.26392 0.95017 0.39205
H44 H 0.36718 0.90343 0.39430
H45 H 0.31791 0.33278 0.25686
H46 H 0.22871 0.41698 0.16329
H47 H 0.16355 0.24461 0.13746
C33 C 0.27066 1.15398 0.68125
C34 C 0.22661 1.30918 0.63937
C35 C 0.16950 1.28521 0.63781
N36 N 0.15518 1.11742 0.67513
C37 C 0.19785 0.96700 0.71538
C38 C 0.25692 0.98026 0.72083
C39 C 0.30348 0.81434 0.76724
N40 N 0.29840 0.79697 0.82638
O41 O 0.34394 0.70707 0.75879
H42 H 0.31590 1.17351 0.68300
H43 H 0.23608 1.45017 0.60795
H44 H 0.13282 1.40343 0.60570
H45 H 0.18209 0.83278 0.74314
H46 H 0.27129 0.91698 0.83671
H47 H 0.33645 0.74461 0.86254
C33 C 0.72934 -0.15398 0.31875
C34 C 0.77339 -0.30918 0.36063
C35 C 0.83050 -0.28521 0.36219
N36 N 0.84482 -0.11742 0.32487
C37 C 0.80215 0.03300 0.28462
C38 C 0.74308 0.01974 0.27917
C39 C 0.69652 0.18566 0.23276
N40 N 0.70160 0.20303 0.17362
O41 O 0.65606 0.29293 0.24121
H42 H 0.68410 -0.17351 0.31700
H43 H 0.76392 -0.45017 0.39205
H44 H 0.86718 -0.40343 0.39430
H45 H 0.81791 0.16722 0.25686
H46 H 0.72871 0.08302 0.16329
H47 H 0.66355 0.25539 0.13746

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.384 . S
C1 C6 1.382 . D
C1 H22 1.099 . S
C2 C3 1.387 . D
C2 O20 1.368 . S
C3 C4 1.385 . S
C3 H23 1.100 . S
C4 C5 1.405 . D
C4 O21 1.381 . S
C5 C6 1.398 . S
C5 C10 1.519 . S
C6 O7 1.385 . S
O7 C8 1.371 . S
C8 C9 1.365 . D
C8 C13 1.496 . S
C9 C10 1.527 . S
C9 O19 1.372 . S
C10 O32 1.385 . D
C11 C12 1.388 . S
C11 C16 1.409 . D
C11 O17 1.371 . S
C12 C13 1.393 . D
C12 H24 1.099 . S
C13 C14 1.397 . S
C14 C15 1.381 . D
C14 H25 1.099 . S
C15 C16 1.392 . S
C15 H26 1.099 . S
C16 O18 1.380 . S
O17 H27 0.957 . S
O18 H28 0.959 . S
O19 H29 0.957 . S
O20 H30 0.960 . S
O21 H31 0.962 . S
C33 C34 1.386 . D
C33 C38 1.393 . S
C33 H42 1.100 . S
C34 C35 1.394 . S
C34 H43 1.100 . S
C35 N36 1.343 . D
C35 H44 1.099 . S
N36 C37 1.340 . S
C37 C38 1.409 . D
C37 H45 1.098 . S
C38 C39 1.489 . S
C39 N40 1.362 . S
C39 O41 1.217 . D
N40 H46 1.005 . S
N40 H47 1.006 . S


#END
_chemical_compound_source        flavonoids
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Quer
_database_code_depnum_ccdc_archive 'CCDC 1427063'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_chemical_name_systematic        'Querecetin Picolinic acid cocrystal'
_chemical_name_common            QUER-PICO
_chemical_formula_moiety         'C15 H10 O7, C6 H5 N O2'
_chemical_formula_sum            'C21 H15 N O9'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
_chemical_melting_point          501.81
_exptl_crystal_colour            'pale yellow'
_diffrn_ambient_temperature      498.15
_chemical_formula_weight         425.34
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_chemical_absolute_configuration ?
_space_group_name_Hall           'P 1'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a                   12.6465
_cell_length_b                   7.9602
_cell_length_c                   5.3536
_cell_angle_alpha                58.9404
_cell_angle_beta                 92.1712
_cell_angle_gamma                99.6890
_cell_volume                     454.322
_cell_formula_units_Z            1

_cell_measurement_reflns_used    109
_cell_measurement_theta_min      5.0084
_cell_measurement_theta_max      49.9904
_cell_measurement_temperature    498.15
_pd_char_colour                  yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             220

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5046
_diffrn_source                   'ceramic X-ray tube'
_diffrn_source_type              'long fine focus'
_diffrn_measurement_device_type  "PANalytical X'Pert"

_diffrn_reflns_number            3250
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         5.0084
_diffrn_reflns_theta_max         49.9904
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       2

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  'polynomial order'

_pd_proc_ls_prof_R_factor        6.91
_pd_proc_ls_prof_wR_factor       9.19
_refine_ls_matrix_type           full
_refine_ls_goodness_of_fit_all   ?
_refine_ls_number_reflns         220
_refine_ls_number_parameters     ?
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.10749 0.37497 1.11086
C2 C -0.17209 0.51811 1.02514
C3 C -0.16367 0.67406 0.73540
C4 C -0.09081 0.68816 0.53527
C5 C -0.02491 0.54620 0.62391
C6 C -0.03399 0.38976 0.91196
O7 O 0.02707 0.24066 1.00912
C8 C 0.11979 0.27358 0.85171
C9 C 0.13462 0.41944 0.56221
C10 C 0.05838 0.56132 0.42161
C11 C 0.23639 -0.13787 1.49664
C12 C 0.17723 0.00963 1.32715
C13 C 0.19547 0.12826 1.02324
C14 C 0.27972 0.09921 0.89361
C15 C 0.34054 -0.04582 1.06130
C16 C 0.31876 -0.16798 1.36128
O17 O 0.21762 -0.26239 1.79133
O18 O 0.37640 -0.31804 1.51749
O19 O 0.06402 0.69174 0.16315
O20 O 0.22154 0.44258 0.39503
O21 O -0.08786 0.84711 0.25572
O22 O -0.24395 0.51386 1.21232
H23 H -0.11259 0.24981 1.33800
H24 H -0.21546 0.78712 0.66362
H25 H 0.11226 0.02770 1.43794
H26 H 0.40496 -0.06911 0.95591
H27 H 0.15970 -0.23127 1.86137
H28 H 0.35307 -0.37343 1.71700
H29 H 0.27589 0.54738 0.38040
H30 H -0.03796 0.83455 0.13902
H31 H -0.25915 0.38248 1.38070
H32 H 0.29935 0.18145 0.65801
C33 C 0.53002 0.19538 0.30495
C34 C 0.51764 0.37866 0.06611
C35 C 0.56481 0.43475 -0.20311
N36 N 0.62070 0.32175 -0.24155
C37 C 0.63444 0.14213 -0.00931
C38 C 0.58890 0.07742 0.26647
C39 C 0.69866 0.01341 -0.04600
O40 O 0.75923 0.06320 -0.25299
O41 O 0.68209 -0.17800 0.18080
H42 H 0.49453 0.14613 0.52099
H43 H 0.47334 0.47813 0.08809
H44 H 0.55826 0.57725 -0.40128
H45 H 0.59901 -0.06645 0.45799
H46 H 0.72857 -0.25527 0.15790


#END
_chemical_compound_source        'Flavonoids, plants and fruits'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Quercetin
_database_code_depnum_ccdc_archive 'CCDC 1427466'
_audit_update_record             
;
2015-09-25 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_audit_creation_method           'Materials Studio'

_chemical_name_systematic        
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
_chemical_name_common            'Quercetin Dehydrate'
_chemical_formula_moiety         'C15 H10 O7'
_chemical_formula_sum            'C15 H10 O7'
_chemical_properties_physical    Hygroscopic
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
_chemical_melting_point          591.96
_exptl_crystal_colour            'pale yellow'
_diffrn_ambient_temperature      298.15
_chemical_formula_weight         302.23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n 21 a'
_symmetry_Int_Tables_number      33
_chemical_absolute_configuration ?
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 1/2+x,y,1/2-z
4 1/2-x,1/2+y,1/2+z
_cell_length_a                   14.7998
_cell_length_b                   11.2379
_cell_length_c                   10.3512
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1721.6

_cell_formula_units_Z            4
_cell_measurement_reflns_used    159
_cell_measurement_theta_min      3.5084
_cell_measurement_theta_max      49.9864
_cell_measurement_temperature    298.15
_pd_char_colour                  yellow
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K/a~1~'
_diffrn_radiation_wavelength     1.5046
_diffrn_source                   'ceramic X-ray Tube'
_diffrn_source_type              'long fine focus'


_diffrn_measurement_device_type  "PANalytical X'Pert PRO"

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            3250
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         3.5084
_diffrn_reflns_theta_max         49.9864
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       5

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  'polynomial order'

_pd_proc_ls_prof_R_factor        6.73
_pd_proc_ls_prof_wR_factor       10.13
_refine_ls_matrix_type           full
_refine_ls_goodness_of_fit_all   ?
_refine_ls_number_reflns         870
_refine_ls_number_parameters     ?
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.42186 -0.08310 0.11967
C2 C 0.37073 -0.18526 0.10066
C3 C 0.38371 -0.28308 0.18059
C4 C 0.44708 -0.27919 0.27908
C5 C 0.49993 -0.17786 0.29608
C6 C 0.48665 -0.07960 0.21666
O7 O 0.53844 0.02307 0.22849
C8 C 0.59074 0.03965 0.33759
C9 C 0.60992 -0.05241 0.41981
C10 C 0.56872 -0.17141 0.40051
C11 C 0.73625 0.30564 0.44042
C12 C 0.70806 0.18963 0.41768
C13 C 0.62514 0.16516 0.35880
C14 C 0.57284 0.26161 0.31665
C15 C 0.60067 0.37760 0.33736
C16 C 0.68132 0.40189 0.40086
O17 O 0.58461 -0.26002 0.46534
O18 O 0.66595 -0.03500 0.52426
O19 O 0.45364 -0.37796 0.35692
O20 O 0.30821 -0.19474 0.00381
O21 O 0.81728 0.32279 0.50188
O22 O 0.71047 0.51527 0.42568
H23 H 0.41232 -0.00568 0.05584
H24 H 0.34282 -0.36368 0.16563
H25 H 0.75464 0.11871 0.44745
H26 H 0.50799 0.24720 0.26707
H27 H 0.55815 0.45079 0.30155
H28 H 0.63511 0.01142 0.58856
H29 H 0.49287 -0.35580 0.42672
H30 H 0.27153 -0.12496 0.00084
H31 H 0.82413 0.40699 0.50761
H32 H 0.66218 0.57034 0.41593
C1 C 0.57814 0.41690 0.88033
C2 C 0.62927 0.31474 0.89934
C3 C 0.61629 0.21692 0.81941
C4 C 0.55292 0.22081 0.72092
C5 C 0.50007 0.32214 0.70392
C6 C 0.51335 0.42040 0.78334
O7 O 0.46156 0.52307 0.77151
C8 C 0.40926 0.53965 0.66241
C9 C 0.39008 0.44759 0.58019
C10 C 0.43128 0.32859 0.59949
C11 C 0.26375 0.80564 0.55958
C12 C 0.29194 0.68963 0.58232
C13 C 0.37486 0.66516 0.64120
C14 C 0.42716 0.76161 0.68335
C15 C 0.39933 0.87760 0.66264
C16 C 0.31868 0.90189 0.59914
O17 O 0.41539 0.23998 0.53466
O18 O 0.33405 0.46500 0.47574
O19 O 0.54636 0.12204 0.64308
O20 O 0.69179 0.30526 0.99619
O21 O 0.18272 0.82279 0.49812
O22 O 0.28953 1.01527 0.57432
H23 H 0.58768 0.49432 0.94416
H24 H 0.65718 0.13632 0.83437
H25 H 0.24536 0.61871 0.55255
H26 H 0.49201 0.74720 0.73293
H27 H 0.44185 0.95079 0.69845
H28 H 0.36489 0.51142 0.41144
H29 H 0.50713 0.14420 0.57328
H30 H 0.72847 0.37504 0.99916
H31 H 0.17587 0.90699 0.49239
H32 H 0.33782 1.07034 0.58407
C1 C -0.07814 -0.08310 0.38033
C2 C -0.12927 -0.18526 0.39934
C3 C -0.11629 -0.28308 0.31941
C4 C -0.05292 -0.27919 0.22092
C5 C -0.00007 -0.17786 0.20392
C6 C -0.01335 -0.07960 0.28334
O7 O 0.03844 0.02307 0.27151
C8 C 0.09074 0.03965 0.16241
C9 C 0.10992 -0.05241 0.08019
C10 C 0.06872 -0.17141 0.09949
C11 C 0.23625 0.30564 0.05958
C12 C 0.20806 0.18963 0.08232
C13 C 0.12514 0.16516 0.14120
C14 C 0.07284 0.26161 0.18335
C15 C 0.10067 0.37760 0.16264
C16 C 0.18132 0.40189 0.09914
O17 O 0.08461 -0.26002 0.03466
O18 O 0.16595 -0.03500 -0.02426
O19 O -0.04636 -0.37796 0.14308
O20 O -0.19179 -0.19474 0.49619
O21 O 0.31728 0.32279 -0.00188
O22 O 0.21047 0.51527 0.07432
H23 H -0.08768 -0.00568 0.44416
H24 H -0.15718 -0.36368 0.33437
H25 H 0.25464 0.11871 0.05255
H26 H 0.00799 0.24720 0.23293
H27 H 0.05815 0.45079 0.19845
H28 H 0.13511 0.01142 -0.08856
H29 H -0.00713 -0.35580 0.07328
H30 H -0.22847 -0.12496 0.49916
H31 H 0.32413 0.40699 -0.00761
H32 H 0.16218 0.57034 0.08407
C1 C 1.07814 0.41690 0.61967
C2 C 1.12927 0.31474 0.60066
C3 C 1.11629 0.21692 0.68059
C4 C 1.05292 0.22081 0.77908
C5 C 1.00007 0.32214 0.79608
C6 C 1.01335 0.42040 0.71666
O7 O 0.96156 0.52307 0.72849
C8 C 0.90926 0.53965 0.83759
C9 C 0.89008 0.44759 0.91981
C10 C 0.93128 0.32859 0.90051
C11 C 0.76375 0.80564 0.94042
C12 C 0.79194 0.68963 0.91768
C13 C 0.87486 0.66516 0.85880
C14 C 0.92716 0.76161 0.81665
C15 C 0.89933 0.87760 0.83736
C16 C 0.81868 0.90189 0.90086
O17 O 0.91539 0.23998 0.96534
O18 O 0.83405 0.46500 1.02426
O19 O 1.04636 0.12204 0.85692
O20 O 1.19179 0.30526 0.50381
O21 O 0.68272 0.82279 1.00188
O22 O 0.78953 1.01527 0.92568
H23 H 1.08768 0.49432 0.55584
H24 H 1.15718 0.13632 0.66563
H25 H 0.74536 0.61871 0.94745
H26 H 0.99201 0.74720 0.76707
H27 H 0.94185 0.95079 0.80155
H28 H 0.86489 0.51142 1.08856
H29 H 1.00713 0.14420 0.92672
H30 H 1.22847 0.37504 0.50084
H31 H 0.67587 0.90699 1.00761
H32 H 0.83782 1.07034 0.91593

#END
_chemical_compound_source        'flavonoids, plants, fruits'
