#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/09/4500967.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_4500967
loop_
_publ_author_name
'Kasugai, Kenta'
'Hashimoto, Suzumi'
'Imai, Kazunori'
'Sakon, Aya'
'Fujii, Kotaro'
'Uekusa, Hidehiro'
'Hayashi, Naoto'
'Kobayashi, Keiji'
_publ_section_title
;
 Supramolecular Networks in Crystalline Inclusion Complexes Formed from a
 New Host: 2,2-Bis(4-hydroxy-3-phenylphenyl)-1H-indene-1,3(2H)-dione
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4044
_journal_paper_doi               10.1021/cg200554f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C33 H22 O4'
_chemical_formula_sum            'C33 H22 O4'
_chemical_formula_weight         482.53
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2011-03-18T20:32
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-03-18T20:32  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.60117(18)
_cell_length_b                   12.83936(12)
_cell_length_c                   8.86864(6)
_cell_volume                     2459.67(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.196098
_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.
;
_exptl_crystal_colour            yellow
_pd_block_id                     2011-03-18T20:32|KOBA_1_HEAT_PF||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        99.99
_pd_meas_2theta_range_min        1.01
_pd_meas_number_of_points        9899
_pd_phase_name
'from C:/data/powder/KOBA/GSAS/110318KOBA_1_heat_PF/KOBA_1_heat_mer'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        99.96481
_pd_proc_2theta_range_min        0.98481
_pd_proc_info_datetime           2011-03-18T20:32:17
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    458.871     2:   -171.772     3:    95.4203     4:   -27.3319    
      5:   -4.44726     6:   -15.3165     7:    9.70708     8:    6.86931    
      9:   -19.8949    10:    43.1668    11:   -37.5236    12:    8.49667    
     13:    10.9794    14:   -16.1402    15:    4.12215    16:    6.19861    
     17:   -7.88115    18:    3.82915    19:   -2.11425    20:   -6.12336    
     21:  -7.823770E-0222:    2.46035    23:   -7.87126    24:  -0.424049    
     25:    5.73392    26:   -5.41106    27:    4.55660    28:   -2.19453    
     29:    1.22204    30:   -1.88980    31:   0.859554    32:   -2.46028    
     33:   0.531254    34:    2.22413    35:   -4.97005    36:    1.36279    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.94431  h= 1.000  k= 1.000  l= 1.000
 Prefered orientation correction range: Min=   0.94037, Max=   1.06757
;
_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.
 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        0.0416
_pd_proc_ls_prof_wR_expected     0.0354
_pd_proc_ls_prof_wR_factor       0.0560
_pd_proc_number_of_points        9899
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_restraints     217
_refine_ls_R_Fsqd_factor         0.05861
_refine_ls_shift/su_max          0.29
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.043
_reflns_d_resolution_low         11.037
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_total             1332
_cod_data_source_file            cg200554f_si_006.cif
_cod_data_source_block           KOBA_1_HEAT_PF_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 2.4.1 from 2010-06-29 (64
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 2.4.1 from 2010-06-29 (104 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4500967
#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
2 +x+1/2,-y+1/2,-z
3 -x,+y+1/2,-z+1/2
4 -x+1/2,-y,+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
C C1 0.08819(15) -0.29650(21) 0.47122(23) 1.0 Uiso 0.0251(6) 4
C C2 0.11153(22) -0.38249(20) 0.55056(24) 1.0 Uiso 0.0251(6) 4
C C3 0.17013(23) -0.41782(17) 0.52539(34) 1.0 Uiso 0.0251(6) 4
C C4 0.20768(17) -0.36758(22) 0.4188(4) 1.0 Uiso 0.0251(6) 4
C C5 0.18494(12) -0.28208(21) 0.33951(28) 1.0 Uiso 0.0251(6) 4
C C6 0.12517(12) -0.24526(15) 0.36470(19) 1.0 Uiso 0.0251(6) 4
C C7 0.10137(10) -0.15400(14) 0.27819(20) 1.0 Uiso 0.0251(6) 4
C C8 0.04051(10) -0.14848(17) 0.22400(23) 1.0 Uiso 0.0251(6) 4
O O9 0.00226(13) -0.23016(20) 0.25360(31) 1.0 Uiso 0.0251(6) 4
C C10 0.02110(9) -0.06241(19) 0.14353(23) 1.0 Uiso 0.0251(6) 4
C C11 0.06068(10) 0.02029(17) 0.11372(22) 1.0 Uiso 0.0251(6) 4
C C12 0.12121(9) 0.01690(14) 0.16600(21) 1.0 Uiso 0.0251(6) 4
C C13 0.14020(9) -0.06986(15) 0.24654(22) 1.0 Uiso 0.0251(6) 4
C C14 0.01498(10) 0.43722(22) -0.20524(25) 1.0 Uiso 0.0251(6) 4
C C15 -0.02039(10) 0.52737(25) -0.1869(4) 1.0 Uiso 0.0251(6) 4
C C16 -0.00725(15) 0.59504(20) -0.0715(4) 1.0 Uiso 0.0251(6) 4
C C17 0.04090(17) 0.57355(21) 0.02600(34) 1.0 Uiso 0.0251(6) 4
C C18 0.07640(12) 0.48399(23) 0.00886(24) 1.0 Uiso 0.0251(6) 4
C C19 0.06375(9) 0.41519(17) -0.10886(25) 1.0 Uiso 0.0251(6) 4
C C20 0.10076(9) 0.31940(17) -0.12521(24) 1.0 Uiso 0.0251(6) 4
C C21 0.12092(10) 0.28159(20) -0.26498(23) 1.0 Uiso 0.0251(6) 4
O O22 0.10832(13) 0.33242(26) -0.39949(27) 1.0 Uiso 0.0251(6) 4
C C23 0.15497(10) 0.19069(20) -0.27478(22) 1.0 Uiso 0.0251(6) 4
C C24 0.16925(10) 0.13588(18) -0.14699(25) 1.0 Uiso 0.0251(6) 4
C C25 0.15061(9) 0.17030(16) -0.00503(21) 1.0 Uiso 0.0251(6) 4
C C26 0.11587(9) 0.26185(17) 0.00325(21) 1.0 Uiso 0.0251(6) 4
C C27 0.16687(8) 0.10598(13) 0.13453(18) 1.0 Uiso 0.0251(6) 4
C C28 0.16838(9) 0.18180(12) 0.27265(18) 1.0 Uiso 0.0251(6) 4
O O29 0.12291(12) 0.21700(26) 0.33428(35) 1.0 Uiso 0.0251(6) 4
C C30 0.23346(10) 0.20283(15) 0.31013(21) 1.0 Uiso 0.0251(6) 4
C C31 0.25738(14) 0.27551(16) 0.41122(23) 1.0 Uiso 0.0251(6) 4
C C32 0.32156(15) 0.27951(21) 0.42532(28) 1.0 Uiso 0.0251(6) 4
C C33 0.36007(11) 0.21459(25) 0.34266(34) 1.0 Uiso 0.0251(6) 4
C C34 0.33648(9) 0.14240(22) 0.24218(31) 1.0 Uiso 0.0251(6) 4
C C35 0.27200(9) 0.13780(16) 0.22749(23) 1.0 Uiso 0.0251(6) 4
C C36 0.23471(9) 0.06849(13) 0.12995(19) 1.0 Uiso 0.0251(6) 4
O O37 0.25443(16) -0.00454(22) 0.0566(4) 1.0 Uiso 0.0251(6) 4
H H38 0.04596(14) -0.27204(29) 0.49056(32) 1.0 Uiso 0.0520(7) 4
H H39 0.08531(27) -0.41769(27) 0.62517(26) 1.0 Uiso 0.0520(7) 4
H H40 0.18597(30) -0.47793(18) 0.5815(4) 1.0 Uiso 0.0520(7) 4
H H41 0.24988(18) -0.39248(30) 0.4001(5) 1.0 Uiso 0.0520(7) 4
H H42 0.21129(13) -0.24719(28) 0.26508(33) 1.0 Uiso 0.0520(7) 4
H H43 -0.0371(11) -0.2203(25) 0.201(6) 1.0 Uiso 0.0520(7) 4
H H44 -0.02165(9) -0.05957(24) 0.10676(28) 1.0 Uiso 0.0520(7) 4
H H45 0.04598(13) 0.08068(19) 0.05642(26) 1.0 Uiso 0.0520(7) 4
H H46 0.18304(9) -0.07246(20) 0.28268(27) 1.0 Uiso 0.0520(7) 4
H H47 0.00539(13) 0.38902(28) -0.28767(26) 1.0 Uiso 0.0520(7) 4
H H48 -0.05448(11) 0.54241(34) -0.2564(5) 1.0 Uiso 0.0520(7) 4
H H49 -0.03190(19) 0.65851(22) -0.0587(6) 1.0 Uiso 0.0520(7) 4
H H50 0.05028(22) 0.62209(26) 0.1082(4) 1.0 Uiso 0.0520(7) 4
H H51 0.11046(14) 0.46957(31) 0.07881(27) 1.0 Uiso 0.0520(7) 4
H H52 0.1274(7) 0.2942(6) -0.48313(27) 1.0 Uiso 0.0520(7) 4
H H53 0.16896(12) 0.16553(25) -0.37339(24) 1.0 Uiso 0.0520(7) 4
H H54 0.19353(11) 0.07166(19) -0.15529(33) 1.0 Uiso 0.0520(7) 4
H H55 0.10197(11) 0.28662(20) 0.10213(23) 1.0 Uiso 0.0520(7) 4
H H56 0.23032(18) 0.32164(18) 0.46959(26) 1.0 Uiso 0.0520(7) 4
H H57 0.34005(19) 0.32982(24) 0.49516(33) 1.0 Uiso 0.0520(7) 4
H H58 0.40500(11) 0.21992(31) 0.3559(4) 1.0 Uiso 0.0520(7) 4
H H59 0.36364(11) 0.09634(26) 0.1840(4) 1.0 Uiso 0.0520(7) 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
C 132.0 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 88.0 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
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
C2 C1 C6 120.19(6) 1_555 1_555 n
C2 C1 H38 119.93(5) 1_555 1_555 n
C6 C1 H38 119.88(5) 1_555 1_555 n
C1 C2 C3 120.89(5) 1_555 1_555 n
C1 C2 H39 119.55(5) 1_555 1_555 n
C3 C2 H39 119.56(5) 1_555 1_555 n
C2 C3 C4 119.63(5) 1_555 1_555 n
C2 C3 H40 120.21(5) 1_555 1_555 n
C4 C3 H40 120.17(5) 1_555 1_555 n
C3 C4 C5 119.90(5) 1_555 1_555 n
C3 C4 H41 120.09(5) 1_555 1_555 n
C5 C4 H41 120.01(5) 1_555 1_555 n
C4 C5 C6 120.89(6) 1_555 1_555 n
C4 C5 H42 119.69(5) 1_555 1_555 n
C6 C5 H42 119.42(5) 1_555 1_555 n
C1 C6 C5 118.50(6) 1_555 1_555 n
C1 C6 C7 121.27(11) 1_555 1_555 n
C5 C6 C7 120.22(11) 1_555 1_555 n
C6 C7 C8 122.62(10) 1_555 1_555 n
C6 C7 C13 120.28(10) 1_555 1_555 n
C8 C7 C13 117.10(8) 1_555 1_555 n
C7 C8 O9 117.68(12) 1_555 1_555 n
C7 C8 C10 120.17(8) 1_555 1_555 n
O9 C8 C10 122.15(12) 1_555 1_555 n
C8 O9 H43 109.57(6) 1_555 1_555 n
C8 C10 C11 121.56(6) 1_555 1_555 n
C8 C10 H44 119.21(5) 1_555 1_555 n
C11 C10 H44 119.24(5) 1_555 1_555 n
C10 C11 C12 119.50(6) 1_555 1_555 n
C10 C11 H45 120.27(5) 1_555 1_555 n
C12 C11 H45 120.22(5) 1_555 1_555 n
C11 C12 C13 118.45(7) 1_555 1_555 n
C11 C12 C27 121.40(10) 1_555 1_555 n
C13 C12 C27 120.15(10) 1_555 1_555 n
C7 C13 C12 123.23(6) 1_555 1_555 n
C7 C13 H46 118.37(5) 1_555 1_555 n
C12 C13 H46 118.40(5) 1_555 1_555 n
C15 C14 C19 120.87(6) 1_555 1_555 n
C15 C14 H47 119.65(5) 1_555 1_555 n
C19 C14 H47 119.48(5) 1_555 1_555 n
C14 C15 C16 119.92(5) 1_555 1_555 n
C14 C15 H48 120.07(5) 1_555 1_555 n
C16 C15 H48 120.01(5) 1_555 1_555 n
C15 C16 C17 119.76(5) 1_555 1_555 n
C15 C16 H49 120.02(5) 1_555 1_555 n
C17 C16 H49 120.23(5) 1_555 1_555 n
C16 C17 C18 120.83(5) 1_555 1_555 n
C16 C17 H50 119.63(5) 1_555 1_555 n
C18 C17 H50 119.54(5) 1_555 1_555 n
C17 C18 C19 119.84(6) 1_555 1_555 n
C17 C18 H51 120.08(5) 1_555 1_555 n
C19 C18 H51 120.09(5) 1_555 1_555 n
C14 C19 C18 118.78(7) 1_555 1_555 n
C14 C19 C20 121.46(11) 1_555 1_555 n
C18 C19 C20 119.72(11) 1_555 1_555 n
C19 C20 C21 123.02(10) 1_555 1_555 n
C19 C20 C26 119.21(10) 1_555 1_555 n
C21 C20 C26 117.77(8) 1_555 1_555 n
C20 C21 O22 122.49(12) 1_555 1_555 n
C20 C21 C23 120.91(8) 1_555 1_555 n
O22 C21 C23 116.60(12) 1_555 1_555 n
C21 O22 H52 109.45(6) 1_555 1_555 n
C21 C23 C24 120.12(6) 1_555 1_555 n
C21 C23 H53 119.89(5) 1_555 1_555 n
C24 C23 H53 119.99(5) 1_555 1_555 n
C23 C24 C25 121.31(6) 1_555 1_555 n
C23 C24 H54 119.40(5) 1_555 1_555 n
C25 C24 H54 119.29(5) 1_555 1_555 n
C24 C25 C26 118.01(7) 1_555 1_555 n
C24 C25 C27 119.58(10) 1_555 1_555 n
C26 C25 C27 122.38(10) 1_555 1_555 n
C20 C26 C25 121.87(6) 1_555 1_555 n
C20 C26 H55 119.12(5) 1_555 1_555 n
C25 C26 H55 119.01(5) 1_555 1_555 n
C12 C27 C25 113.70(10) 1_555 1_555 n
C12 C27 C28 109.53(11) 1_555 1_555 n
C12 C27 C36 112.49(10) 1_555 1_555 n
C25 C27 C28 107.60(10) 1_555 1_555 n
C25 C27 C36 111.43(10) 1_555 1_555 n
C28 C27 C36 101.23(8) 1_555 1_555 n
C27 C28 O29 124.63(12) 1_555 1_555 n
C27 C28 C30 108.14(8) 1_555 1_555 n
O29 C28 C30 127.23(12) 1_555 1_555 n
C28 C30 C31 128.55(10) 1_555 1_555 n
C28 C30 C35 110.10(9) 1_555 1_555 n
C31 C30 C35 121.34(8) 1_555 1_555 n
C30 C31 C32 116.84(6) 1_555 1_555 n
C30 C31 H56 121.57(5) 1_555 1_555 n
C32 C31 H56 121.59(5) 1_555 1_555 n
C31 C32 C33 121.82(5) 1_555 1_555 n
C31 C32 H57 119.13(5) 1_555 1_555 n
C33 C32 H57 119.05(5) 1_555 1_555 n
C32 C33 C34 121.49(5) 1_555 1_555 n
C32 C33 H58 119.26(5) 1_555 1_555 n
C34 C33 H58 119.25(5) 1_555 1_555 n
C33 C34 C35 117.05(6) 1_555 1_555 n
C33 C34 H59 121.56(5) 1_555 1_555 n
C35 C34 H59 121.40(5) 1_555 1_555 n
C30 C35 C34 121.47(8) 1_555 1_555 n
C30 C35 C36 110.12(9) 1_555 1_555 n
C34 C35 C36 128.42(9) 1_555 1_555 n
C27 C36 C35 108.31(8) 1_555 1_555 n
C27 C36 O37 125.89(12) 1_555 1_555 n
C35 C36 O37 125.80(12) 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 C2 1.4029(5) 1_555 n
C1 C6 1.4011(5) 1_555 n
C1 H38 0.97998(28) 1_555 n
C2 C3 1.3631(5) 1_555 n
C2 H39 0.98123(28) 1_555 n
C3 C4 1.4030(5) 1_555 n
C3 H40 0.98001(28) 1_555 n
C4 C5 1.3929(5) 1_555 n
C4 H41 0.97999(28) 1_555 n
C5 C6 1.3931(5) 1_555 n
C5 H42 0.97999(28) 1_555 n
C6 C7 1.4920(5) 1_555 n
C7 C8 1.4015(5) 1_555 n
C7 C13 1.3960(5) 1_555 n
C8 O9 1.3606(6) 1_555 n
C8 C10 1.3808(5) 1_555 n
O9 H43 0.98018(28) 1_555 n
C10 C11 1.3887(5) 1_555 n
C10 H44 0.97998(28) 1_555 n
C11 C12 1.3879(6) 1_555 n
C11 H45 0.97999(28) 1_555 n
C12 C13 1.3855(5) 1_555 n
C12 C27 1.5359(5) 1_555 n
C13 H46 0.97999(28) 1_555 n
C14 C15 1.3964(5) 1_555 n
C14 C19 1.3857(5) 1_555 n
C14 H47 0.97998(28) 1_555 n
C15 C16 1.3721(5) 1_555 n
C15 H48 0.98001(28) 1_555 n
C16 C17 1.3802(5) 1_555 n
C16 H49 0.98000(28) 1_555 n
C17 C18 1.3905(5) 1_555 n
C17 H50 0.98001(28) 1_555 n
C18 C19 1.3946(5) 1_555 n
C18 H51 0.98001(28) 1_555 n
C19 C20 1.4741(6) 1_555 n
C20 C21 1.4007(5) 1_555 n
C20 C26 1.3967(5) 1_555 n
C21 O22 1.3867(6) 1_555 n
C21 C23 1.3823(5) 1_555 n
O22 H52 0.97999(28) 1_555 n
C23 C24 1.3692(5) 1_555 n
C23 H53 0.97999(28) 1_555 n
C24 C25 1.3938(6) 1_555 n
C24 H54 0.97999(28) 1_555 n
C25 C26 1.3965(5) 1_555 n
C25 C27 1.5288(5) 1_555 n
C26 H55 0.98000(28) 1_555 n
C27 C28 1.5651(5) 1_555 n
C27 C36 1.5431(5) 1_555 n
C28 O29 1.2115(6) 1_555 n
C28 C30 1.4696(5) 1_555 n
C30 C31 1.3933(5) 1_555 n
C30 C35 1.3884(5) 1_555 n
C31 C32 1.3930(5) 1_555 n
C31 H56 0.98000(28) 1_555 n
C32 C33 1.3871(5) 1_555 n
C32 H57 0.98000(28) 1_555 n
C33 C34 1.3831(5) 1_555 n
C33 H58 0.97999(28) 1_555 n
C34 C35 1.4001(5) 1_555 n
C34 H59 0.97998(28) 1_555 n
C35 C36 1.4794(5) 1_555 n
C36 O37 1.2182(6) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
171.0 0.0 -7230.09033 .
165.0 0.0 -6870.65332 .
184.0 0.0 -6525.49902 .
186.0 0.0 -6194.12646 .
187.0 0.0 -5876.05762 .
202.0 0.0 -5570.83936 .
188.0 0.0 -5277.99951 .
192.0 0.0 -4997.13525 .
191.0 0.0 -4727.80078 .
206.0 0.0 -4469.59570 .
216.0 0.0 -4222.12646 .
223.0 0.0 -3985.00439 .
229.0 0.0 -3757.85327 .
216.0 0.0 -3540.32031 .
234.0 0.0 -3332.04712 .
241.0 0.0 -3132.70044 .
239.0 0.0 -2941.95044 .
242.0 0.0 -2759.48022 .
242.0 0.0 -2584.97510 .
262.0 0.0 -2418.14526 .
275.0 0.0 -2258.70288 .
268.0 0.0 -2106.35864 .
276.0 0.0 -1960.85388 .
272.0 0.0 -1821.91663 .
276.0 0.0 -1689.29822 .
304.0 0.0 -1562.75610 .
315.0 0.0 -1442.05176 .
315.0 0.0 -1326.95581 .
311.0 0.0 -1217.24329 .
318.0 0.0 -1112.70398 .
345.0 0.0 -1013.13409 .
322.0 0.0 -918.32611 .
325.0 0.0 -828.09125 .
335.0 0.0 -742.24524 .
367.0 0.0 -660.60303 .
363.0 0.0 -582.99188 .
353.0 0.0 -509.24551 .
350.0 0.0 -439.20038 .
390.0 0.0 -372.70111 .
392.0 0.0 -309.59515 .
381.0 0.0 -249.73807 .
371.0 0.0 -192.98915 .
398.0 0.0 -139.21198 .
401.0 0.0 -88.27712 .
425.0 0.0 -40.05834 .
439.0 0.0 5.56459 .
431.0 0.0 48.71043 .
439.0 0.0 89.49079 .
407.0 0.0 128.01349 .
454.0 0.0 164.38310 .
468.0 0.0 198.69997 .
467.0 0.0 231.06117 .
467.0 0.0 261.56024 .
450.0 0.0 290.28317 .
457.0 0.0 317.31976 .
500.0 0.0 342.75015 .
466.0 0.0 366.65530 .
484.0 0.0 389.10971 .
508.0 0.0 410.18661 .
526.0 0.0 429.95798 .
500.0 0.0 448.48874 .
511.0 0.0 465.84558 .
511.0 0.0 482.08945 .
516.0 0.0 497.27991 .
517.0 0.0 511.47360 .
526.0 0.0 524.72516 .
545.0 0.0 537.08728 .
544.0 0.0 548.60919 .
568.0 0.0 559.33917 .
539.0 0.0 569.32294 .
549.0 0.0 578.60370 .
561.0 0.0 587.22375 .
573.0 0.0 595.22266 .
574.0 0.0 602.63873 .
574.0 0.0 609.50793 .
588.0 0.0 615.86530 .
587.0 0.0 621.74347 .
586.0 0.0 627.17419 .
603.0 0.0 632.18750 .
597.0 0.0 636.81152 .
587.0 0.0 641.07361 .
590.0 0.0 644.99951 .
606.0 0.0 648.61353 .
622.0 0.0 651.93903 .
612.0 0.0 654.99799 .
618.0 0.0 657.81128 .
622.0 0.0 660.39856 .
632.0 0.0 662.77875 .
641.0 0.0 664.96936 .
626.0 0.0 666.98712 .
621.0 0.0 668.84772 .
666.0 0.0 670.56616 .
645.0 0.0 672.15625 .
618.0 0.0 673.63123 .
651.0 0.0 675.00342 .
654.0 0.0 676.28448 .
644.0 0.0 677.48523 .
642.0 0.0 678.61584 .
660.0 0.0 679.68573 .
657.0 0.0 680.70392 .
664.0 0.001506 681.67847 681.67737
690.0 0.001449 682.61713 682.61621
688.0 0.001453 683.52704 683.52625
690.0 0.001449 684.41467 684.41406
676.0 0.001479 685.28619 685.28577
693.0 0.001443 686.14716 686.14679
707.0 0.001414 687.00269 687.00238
706.0 0.001416 687.85736 687.85724
708.0 0.001412 688.71558 688.71552
692.0 0.001445 689.58124 689.58124
671.0 0.001490 690.45776 690.45782
688.0 0.001453 691.34833 691.34845
700.0 0.001429 692.25574 692.25586
700.0 0.001429 693.18243 693.18262
685.0 0.001460 694.13062 694.13086
674.0 0.001484 695.10223 695.10248
690.0 0.001449 696.09882 696.09912
706.0 0.001416 697.12189 697.12213
721.0 0.001387 698.17236 698.17267
694.0 0.001441 699.25134 699.25165
673.0 0.001486 700.35944 700.35974
689.0 0.001451 701.49719 701.49750
713.0 0.001403 702.66486 702.66510
691.0 0.001447 703.86261 703.86285
707.0 0.001414 705.09039 705.09064
704.0 0.001420 706.34796 706.34821
684.0 0.001462 707.63513 707.63538
713.0 0.001403 708.95135 708.95154
695.0 0.001439 710.29602 710.29620
710.0 0.001408 711.66858 711.66870
687.0 0.001456 713.06818 713.06830
724.0 0.001381 714.49384 714.49396
709.0 0.001410 715.94476 715.94482
743.0 0.001346 717.41980 717.41986
713.0 0.001403 718.91779 718.91779
709.0 0.001410 720.43768 720.43762
728.0 0.001374 721.97809 721.97803
723.0 0.001383 723.53784 723.53778
730.0 0.001370 725.11554 725.11548
726.0 0.001377 726.70984 726.70972
744.0 0.001344 728.31934 728.31915
727.0 0.001376 729.94257 729.94238
731.0 0.001368 731.57813 731.57788
714.0 0.001401 733.22443 733.22424
717.0 0.001395 734.88013 734.87988
739.0 0.001353 736.54364 736.54333
753.0 0.001328 738.21356 738.21326
773.0 0.001294 739.88831 739.88794
765.0 0.001307 741.56635 741.56598
762.0 0.001312 743.24628 743.24591
730.0 0.001370 744.92651 744.92609
739.0 0.001353 746.60565 746.60522
743.0 0.001346 748.28223 748.28180
771.0 0.001297 749.95490 749.95441
749.0 0.001335 751.62201 751.62152
759.0 0.001318 753.28229 753.28186
764.0 0.001309 754.93439 754.93390
769.0 0.001300 756.57697 756.57648
754.0 0.001326 758.20862 758.20813
749.0 0.001335 759.82813 759.82758
759.0 0.001318 761.43420 761.43365
775.0 0.001290 763.02557 763.02502
769.0 0.001300 764.60114 764.60059
747.0 0.001339 766.15967 766.15912
773.0 0.001294 767.70001 767.69940
794.0 0.001259 769.22113 769.22058
787.0 0.001271 770.72192 770.72131
754.0 0.001326 772.20142 772.20081
764.0 0.001309 773.65863 773.65802
789.0 0.001267 775.09259 775.09204
798.0 0.001253 776.50244 776.50189
768.0 0.001302 777.88733 777.88678
768.0 0.001302 779.24640 779.24585
795.0 0.001258 780.57892 780.57837
786.0 0.001272 781.88416 781.88361
797.0 0.001255 783.16125 783.16071
777.0 0.001287 784.40979 784.40924
797.0 0.001255 785.62903 785.62848
771.0 0.001297 786.81836 786.81787
792.0 0.001263 787.97729 787.97681
779.0 0.001284 789.10541 789.10486
787.0 0.001271 790.20209 790.20160
793.0 0.001261 791.26697 791.26648
776.0 0.001289 792.29980 792.29932
794.0 0.001259 793.30005 793.29956
770.0 0.001299 794.26752 794.26709
792.0 0.001263 795.20190 795.20148
812.0 0.001232 796.10303 796.10260
796.0 0.001256 796.97064 796.97021
822.0 0.001217 797.80463 797.80420
806.0 0.001241 798.60474 798.60437
803.0 0.001245 799.37103 799.37067
799.0 0.001252 800.10339 800.10303
786.0 0.001272 800.80182 800.80151
816.0 0.001225 801.46631 801.46600
800.0 0.001250 802.09686 802.09656
810.0 0.001235 802.69354 802.69324
800.0 0.001250 803.25653 803.25623
823.0 0.001215 803.78589 803.78558
804.0 0.001244 804.28174 804.28149
783.0 0.001277 804.74438 804.74414
850.0 0.001176 805.17389 805.17371
820.0 0.001220 805.57068 805.57043
807.0 0.001239 805.93481 805.93463
818.0 0.001222 806.26666 806.26648
797.0 0.001255 806.56653 806.56641
801.0 0.001248 806.83472 806.83459
811.0 0.001233 807.07166 807.07153
799.0 0.001252 807.27765 807.27753
806.0 0.001241 807.45313 807.45300
824.0 0.001214 807.59845 807.59833
798.0 0.001253 807.71405 807.71399
812.0 0.001232 807.80042 807.80035
826.0 0.001211 807.85797 807.85797
801.0 0.001248 807.88727 807.88721
816.0 0.001225 807.88873 807.88867
802.0 0.001247 807.86285 807.86279
790.0 0.001266 807.81018 807.81018
806.0 0.001241 807.73132 807.73132
828.0 0.001208 807.62671 807.62671
811.0 0.001233 807.49689 807.49695
812.0 0.001232 807.34253 807.34259
786.0 0.001272 807.16418 807.16425
790.0 0.001266 806.96234 806.96246
791.0 0.001264 806.73779 806.73785
809.0 0.001236 806.49091 806.49097
813.0 0.001230 806.22241 806.22253
785.0 0.001274 805.93292 805.93304
785.0 0.001274 805.62305 805.62311
806.0 0.001241 805.29340 805.29352
802.0 0.001247 804.94458 804.94470
768.0 0.001302 804.57727 804.57745
778.0 0.001285 804.19208 804.19226
800.0 0.001250 803.78967 803.78986
799.0 0.001252 803.37061 803.37079
784.0 0.001276 802.93561 802.93579
799.0 0.001252 802.48529 802.48547
790.0 0.001266 802.02026 802.02045
790.0 0.001266 801.54120 801.54132
774.0 0.001292 801.04871 801.04883
795.0 0.001258 800.54340 800.54358
815.0 0.001227 800.02594 800.02612
806.0 0.001241 799.49701 799.49713
790.0 0.001266 798.95709 798.95728
790.0 0.001266 798.40698 798.40717
785.0 0.001274 797.84723 797.84735
774.0 0.001292 797.27838 797.27850
786.0 0.001272 796.70111 796.70123
794.0 0.001259 796.11597 796.11615
764.0 0.001309 795.52362 795.52380
798.0 0.001253 794.92462 794.92480
792.0 0.001263 794.31958 794.31970
804.0 0.001244 793.70905 793.70917
782.0 0.001279 793.09357 793.09369
766.0 0.001305 792.47375 792.47388
781.0 0.001280 791.85016 791.85028
771.0 0.001297 791.22333 791.22345
791.0 0.001264 790.59375 790.59387
814.0 0.001229 789.96204 789.96216
812.0 0.001232 789.32861 789.32874
792.0 0.001263 788.69409 788.69415
787.0 0.001271 788.05890 788.05896
780.0 0.001282 787.42352 787.42358
797.0 0.001255 786.78851 786.78857
791.0 0.001264 786.15430 786.15436
781.0 0.001280 785.52136 785.52142
802.0 0.001247 784.89014 784.89014
790.0 0.001266 784.26105 784.26111
803.0 0.001245 783.63458 783.63458
778.0 0.001285 783.01111 783.01111
782.0 0.001279 782.39105 782.39105
816.0 0.001225 781.77484 781.77484
803.0 0.001245 781.16290 781.16284
756.0 0.001323 780.55542 780.55542
760.0 0.001316 779.95300 779.95294
775.0 0.001290 779.35583 779.35577
804.0 0.001244 778.76434 778.76422
775.0 0.001290 778.17877 778.17871
794.0 0.001259 777.59955 777.59943
793.0 0.001261 777.02692 777.02679
767.0 0.001304 776.46118 776.46106
769.0 0.001300 775.90265 775.90253
768.0 0.001302 775.35162 775.35144
766.0 0.001305 774.80823 774.80811
770.0 0.001299 774.27289 774.27271
802.0 0.001247 773.74579 773.74561
778.0 0.001285 773.22711 773.22693
776.0 0.001289 772.71704 772.71686
802.0 0.001247 772.21588 772.21564
795.0 0.001258 771.72375 771.72351
768.0 0.001302 771.24091 771.24066
793.0 0.001261 770.76746 770.76721
777.0 0.001287 770.30359 770.30328
765.0 0.001307 769.84943 769.84918
763.0 0.001311 769.40515 769.40485
787.0 0.001271 768.97083 768.97052
764.0 0.001309 768.54669 768.54633
771.0 0.001297 768.13269 768.13239
764.0 0.001309 767.72900 767.72870
766.0 0.001305 767.33575 767.33539
779.0 0.001284 766.95294 766.95258
781.0 0.001280 766.58069 766.58032
791.0 0.001264 766.21899 766.21863
774.0 0.001292 765.86798 765.86755
777.0 0.001287 765.52759 765.52716
780.0 0.001282 765.19788 765.19745
781.0 0.001280 764.87885 764.87842
758.0 0.001319 764.57056 764.57013
770.0 0.001299 764.27301 764.27252
754.0 0.001326 763.98615 763.98566
774.0 0.001292 763.70990 763.70941
776.0 0.001289 763.44434 763.44385
759.0 0.001318 763.18939 763.18884
767.0 0.001304 762.94501 762.94446
747.0 0.001339 762.71106 762.71057
766.0 0.001305 762.48761 762.48706
791.0 0.001264 762.27448 762.27399
767.0 0.001304 762.07166 762.07111
782.0 0.001279 761.87903 761.87848
755.0 0.001325 761.69653 761.69592
755.0 0.001325 761.52399 761.52344
782.0 0.001279 761.36133 761.36078
763.0 0.001311 761.20850 761.20789
784.0 0.001276 761.06525 761.06470
791.0 0.001264 760.93158 760.93097
771.0 0.001297 760.80725 760.80670
776.0 0.001289 760.69220 760.69159
795.0 0.001258 760.58624 760.58563
775.0 0.001290 760.48926 760.48859
763.0 0.001311 760.40100 760.40033
800.0 0.001250 760.32135 760.32068
766.0 0.001305 760.25018 760.24951
744.0 0.001344 760.18726 760.18658
757.0 0.001321 760.13239 760.13177
756.0 0.001323 760.08545 760.08484
746.0 0.001340 760.04626 760.04559
778.0 0.001285 760.01453 760.01392
756.0 0.001323 759.99017 759.98950
746.0 0.001340 759.97290 759.97223
774.0 0.001292 759.96252 759.96185
764.0 0.001309 759.95892 759.95825
761.0 0.001314 759.96173 759.96112
755.0 0.001325 759.97083 759.97015
776.0 0.001289 759.98602 759.98535
756.0 0.001323 760.00696 760.00635
767.0 0.001304 760.03357 760.03290
766.0 0.001305 760.06549 760.06482
744.0 0.001344 760.10260 760.10193
771.0 0.001297 760.14459 760.14392
764.0 0.001309 760.19128 760.19061
756.0 0.001323 760.24237 760.24170
769.0 0.001300 760.29767 760.29700
749.0 0.001335 760.35693 760.35626
756.0 0.001323 760.41986 760.41925
747.0 0.001339 760.48633 760.48566
745.0 0.001342 760.55603 760.55536
759.0 0.001318 760.62866 760.62805
746.0 0.001340 760.70404 760.70337
752.0 0.001330 760.78192 760.78125
756.0 0.001323 760.86200 760.86139
769.0 0.001300 760.94409 760.94348
756.0 0.001323 761.02789 761.02728
781.0 0.001280 761.11328 761.11267
733.0 0.001364 761.19983 761.19922
767.0 0.001304 761.28735 761.28680
763.0 0.001311 761.37573 761.37512
737.0 0.001357 761.46454 761.46393
746.0 0.001340 761.55365 761.55304
753.0 0.001328 761.64270 761.64215
743.0 0.001346 761.73157 761.73102
759.0 0.001318 761.81995 761.81940
750.0 0.001333 761.90759 761.90704
761.0 0.001314 761.99426 761.99371
765.0 0.001307 762.07977 762.07922
758.0 0.001319 762.16376 762.16327
770.0 0.001299 762.24615 762.24567
758.0 0.001319 762.32654 762.32605
755.0 0.001325 762.40485 762.40436
742.0 0.001348 762.48071 762.48029
745.0 0.001342 762.55402 762.55353
744.0 0.001344 762.62445 762.62396
724.0 0.001381 762.69183 762.69141
765.0 0.001307 762.75586 762.75549
769.0 0.001300 762.81647 762.81604
760.0 0.001316 762.87329 762.87286
742.0 0.001348 762.92615 762.92578
741.0 0.001350 762.97485 762.97449
738.0 0.001355 763.01917 763.01880
734.0 0.001362 763.05890 763.05859
753.0 0.001328 763.09381 763.09351
742.0 0.001348 763.12378 763.12347
753.0 0.001328 763.14856 763.14825
760.0 0.001316 763.16791 763.16766
753.0 0.001328 763.18170 763.18146
764.0 0.001309 763.18976 763.18945
750.0 0.001333 763.19177 763.19153
775.0 0.001290 763.18768 763.18750
753.0 0.001328 763.17731 763.17706
752.0 0.001330 763.16034 763.16016
750.0 0.001333 763.13678 763.13660
753.0 0.001328 763.10632 763.10614
770.0 0.001299 763.06885 763.06873
736.0 0.001359 763.02423 763.02411
768.0 0.001302 762.97223 762.97211
747.0 0.001339 762.91278 762.91266
743.0 0.001346 762.84564 762.84558
754.0 0.001326 762.77075 762.77069
763.0 0.001311 762.68793 762.68787
770.0 0.001299 762.59698 762.59698
758.0 0.001319 762.49786 762.49786
774.0 0.001292 762.39038 762.39038
766.0 0.001305 762.27448 762.27448
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1 PubChem 101837826
