#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203032.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_7203032
loop_
_publ_author_name
'Deacon, Glen B.'
'Hein, Stefanie'
'Junk, Peter C.'
'Jüstel, Thomas'
'Lee, Winnie'
'Turner, David R.'
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part II.
 Yttrium and terbium
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1110
_journal_paper_doi               10.1039/b708589c
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         C24H19N4O13Y
_chemical_formula_sum            'C24 H19 N4 O13 Y'
_chemical_formula_weight         660.34
_chemical_name_common            poly[(dmf)tris(3-nitrobenzoato)yttrium(III)]
_chemical_name_systematic
;
poly[tris(3-nitrobenzoate)yttrium(III)(DMF)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.801(4)
_cell_angle_beta                 105.040(3)
_cell_angle_gamma                106.894(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2242(4)
_cell_length_b                   13.0741(8)
_cell_length_c                   13.1527(8)
_cell_measurement_temperature    123(2)
_cell_volume                     1300.72(13)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11854
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  0.7605
_exptl_absorpt_correction_T_min  0.5187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+0.2279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                4405
_reflns_number_total             5888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708589c.txt
_cod_data_source_block           7a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.75196(4) 0.95655(3) 1.00213(2) 0.01084(10) Uani 1 1 d . . .
O1 O 0.5416(3) 0.94523(17) 0.83976(16) 0.0156(5) Uani 1 1 d . . .
N1 N 0.2742(4) 0.9178(2) 0.4412(2) 0.0230(7) Uani 1 1 d . . .
C1 C 0.4606(4) 1.0134(3) 0.8288(2) 0.0125(6) Uani 1 1 d . . .
O2 O 0.4533(3) 1.06895(17) 0.90590(16) 0.0140(5) Uani 1 1 d . . .
N2 N 0.3882(4) 0.6526(2) 0.6169(2) 0.0198(6) Uani 1 1 d . . .
C2 C 0.3708(4) 1.0317(3) 0.7189(2) 0.0128(6) Uani 1 1 d . . .
O3 O 0.3271(4) 0.8395(2) 0.4570(2) 0.0335(7) Uani 1 1 d . . .
N3 N 1.4297(4) 0.6135(2) 1.2439(2) 0.0219(7) Uani 1 1 d . . .
C3 C 0.3642(4) 0.9661(3) 0.6332(2) 0.0142(7) Uani 1 1 d . . .
H3 H 0.4136 0.9085 0.6429 0.017 Uiso 1 1 calc R . .
O4 O 0.2157(4) 0.9434(2) 0.35261(19) 0.0337(7) Uani 1 1 d . . .
N4 N 0.3139(4) 0.6446(2) 0.9114(2) 0.0199(6) Uani 1 1 d . . .
C4 C 0.2836(4) 0.9872(3) 0.5332(2) 0.0164(7) Uani 1 1 d . . .
O5 O 0.8992(3) 0.91682(17) 0.89377(16) 0.0133(5) Uani 1 1 d . . .
C5 C 0.2113(4) 1.0700(3) 0.5157(3) 0.0206(8) Uani 1 1 d . . .
H5 H 0.1580 1.0827 0.4458 0.025 Uiso 1 1 calc R . .
O6 O 1.1383(3) 0.91039(18) 0.85151(16) 0.0160(5) Uani 1 1 d . . .
C6 C 0.2175(5) 1.1344(3) 0.6014(3) 0.0226(8) Uani 1 1 d . . .
H6 H 0.1681 1.1919 0.5911 0.027 Uiso 1 1 calc R . .
O7 O 0.3200(3) 0.6975(2) 0.6685(2) 0.0295(6) Uani 1 1 d . . .
C7 C 0.2963(4) 1.1147(3) 0.7029(3) 0.0175(7) Uani 1 1 d . . .
H7 H 0.2991 1.1585 0.7620 0.021 Uiso 1 1 calc R . .
O8 O 0.3048(3) 0.5763(2) 0.55025(19) 0.0285(6) Uani 1 1 d . . .
C8 C 0.9741(4) 0.8806(3) 0.8354(2) 0.0132(6) Uani 1 1 d . . .
O9 O 0.9041(3) 0.85901(17) 1.11136(16) 0.0142(5) Uani 1 1 d . . .
C9 C 0.8616(4) 0.7997(2) 0.7437(2) 0.0127(6) Uani 1 1 d . . .
O10 O 1.1570(3) 0.88135(17) 1.06651(16) 0.0139(5) Uani 1 1 d . . .
C10 C 0.6786(4) 0.7673(3) 0.7214(2) 0.0150(7) Uani 1 1 d . . .
H10 H 0.6214 0.7966 0.7632 0.018 Uiso 1 1 calc R . .
O11 O 1.4853(4) 0.5605(2) 1.3142(2) 0.0351(7) Uani 1 1 d . . .
C11 C 0.5824(4) 0.6915(3) 0.6373(2) 0.0159(7) Uani 1 1 d . . .
O12 O 1.5007(3) 0.6414(2) 1.1736(2) 0.0309(6) Uani 1 1 d . . .
C12 C 0.6592(4) 0.6477(3) 0.5730(3) 0.0185(7) Uani 1 1 d . . .
H12 H 0.5887 0.5960 0.5151 0.022 Uiso 1 1 calc R . .
O13 O 0.5777(3) 0.77504(18) 0.95470(17) 0.0173(5) Uani 1 1 d . . .
C13 C 0.8431(4) 0.6817(3) 0.5959(3) 0.0190(7) Uani 1 1 d . . .
H13 H 0.8994 0.6532 0.5529 0.023 Uiso 1 1 calc R . .
C14 C 0.9437(4) 0.7566(3) 0.6806(2) 0.0162(7) Uani 1 1 d . . .
H14 H 1.0689 0.7790 0.6962 0.019 Uiso 1 1 calc R . .
C15 C 1.0449(4) 0.8374(2) 1.1142(2) 0.0123(6) Uani 1 1 d . . .
C16 C 1.0823(4) 0.7487(2) 1.1792(2) 0.0134(7) Uani 1 1 d . . .
C17 C 1.2341(4) 0.7216(3) 1.1816(2) 0.0144(7) Uani 1 1 d . . .
H17 H 1.3103 0.7561 1.1406 0.017 Uiso 1 1 calc R . .
C18 C 1.2724(4) 0.6435(3) 1.2448(2) 0.0159(7) Uani 1 1 d . . .
C19 C 1.1681(5) 0.5935(3) 1.3078(3) 0.0205(7) Uani 1 1 d . . .
H19 H 1.2001 0.5421 1.3528 0.025 Uiso 1 1 calc R . .
C20 C 1.0159(5) 0.6201(3) 1.3038(3) 0.0214(8) Uani 1 1 d . . .
H20 H 0.9408 0.5857 1.3453 0.026 Uiso 1 1 calc R . .
C21 C 0.9720(4) 0.6969(3) 1.2392(2) 0.0167(7) Uani 1 1 d . . .
H21 H 0.8663 0.7140 1.2361 0.020 Uiso 1 1 calc R . .
C22 C 0.4155(4) 0.7436(3) 0.9423(2) 0.0174(7) Uani 1 1 d . . .
H22 H 0.3610 0.7951 0.9561 0.021 Uiso 1 1 calc R . .
C23 C 0.3844(5) 0.5615(3) 0.8847(3) 0.0350(10) Uani 1 1 d . . .
H23A H 0.3379 0.5392 0.8086 0.053 Uiso 1 1 calc R . .
H23B H 0.3491 0.4996 0.9241 0.053 Uiso 1 1 calc R . .
H23C H 0.5137 0.5894 0.9033 0.053 Uiso 1 1 calc R . .
C24 C 0.1237(5) 0.6163(3) 0.8990(3) 0.0325(9) Uani 1 1 d . . .
H24A H 0.0954 0.6788 0.9228 0.049 Uiso 1 1 calc R . .
H24B H 0.0888 0.5571 0.9416 0.049 Uiso 1 1 calc R . .
H24C H 0.0596 0.5940 0.8244 0.049 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Y1 O2 158.54(8) . 2_677 ?
O5 Y1 O9 81.47(7) . . ?
O2 Y1 O9 92.07(8) 2_677 . ?
O5 Y1 O10 78.23(8) . 2_777 ?
O2 Y1 O10 119.89(7) 2_677 2_777 ?
O9 Y1 O10 132.54(8) . 2_777 ?
O5 Y1 O1 80.91(7) . . ?
O2 Y1 O1 92.72(8) 2_677 . ?
O9 Y1 O1 143.27(8) . . ?
O10 Y1 O1 74.08(7) 2_777 . ?
O5 Y1 O13 83.28(8) . . ?
O2 Y1 O13 75.27(8) 2_677 . ?
O9 Y1 O13 74.65(8) . . ?
O10 Y1 O13 142.97(8) 2_777 . ?
O1 Y1 O13 71.48(8) . . ?
O5 Y1 O6 127.73(8) . 2_777 ?
O2 Y1 O6 71.59(7) 2_677 2_777 ?
O9 Y1 O6 85.63(7) . 2_777 ?
O10 Y1 O6 74.23(8) 2_777 2_777 ?
O1 Y1 O6 130.22(7) . 2_777 ?
O13 Y1 O6 140.53(8) . 2_777 ?
O5 Y1 O5 79.18(7) . 2_777 ?
O2 Y1 O5 117.55(7) 2_677 2_777 ?
O9 Y1 O5 68.50(7) . 2_777 ?
O10 Y1 O5 65.79(7) 2_777 2_777 ?
O1 Y1 O5 137.94(7) . 2_777 ?
O13 Y1 O5 141.00(7) . 2_777 ?
O6 Y1 O5 49.14(6) 2_777 2_777 ?
O5 Y1 C8 104.08(8) . 2_777 ?
O2 Y1 C8 93.95(8) 2_677 2_777 ?
O9 Y1 C8 75.59(8) . 2_777 ?
O10 Y1 C8 68.62(8) 2_777 2_777 ?
O1 Y1 C8 140.19(8) . 2_777 ?
O13 Y1 C8 147.83(8) . 2_777 ?
O6 Y1 C8 24.06(8) 2_777 2_777 ?
O5 Y1 C8 25.10(7) 2_777 2_777 ?
O5 Y1 Y1 45.07(5) . 2_777 ?
O2 Y1 Y1 149.85(5) 2_677 2_777 ?
O9 Y1 Y1 69.59(5) . 2_777 ?
O10 Y1 Y1 65.67(5) 2_777 2_777 ?
O1 Y1 Y1 116.42(5) . 2_777 ?
O13 Y1 Y1 119.57(5) . 2_777 ?
O6 Y1 Y1 82.98(5) 2_777 2_777 ?
O5 Y1 Y1 34.11(4) 2_777 2_777 ?
C8 Y1 Y1 59.08(6) 2_777 2_777 ?
O5 Y1 Y1 141.54(5) . 2_677 ?
O2 Y1 Y1 40.29(5) 2_677 2_677 ?
O9 Y1 Y1 132.36(5) . 2_677 ?
O10 Y1 Y1 86.13(5) 2_777 2_677 ?
O1 Y1 Y1 60.97(5) . 2_677 ?
O13 Y1 Y1 88.89(5) . 2_677 ?
O6 Y1 Y1 79.55(5) 2_777 2_677 ?
O5 Y1 Y1 125.55(4) 2_777 2_677 ?
C8 Y1 Y1 102.40(6) 2_777 2_677 ?
Y1 Y1 Y1 150.019(17) 2_777 2_677 ?
C1 O1 Y1 117.25(19) . . ?
O3 N1 O4 123.9(3) . . ?
O3 N1 C4 118.5(3) . . ?
O4 N1 C4 117.7(3) . . ?
O1 C1 O2 123.1(3) . . ?
O1 C1 C2 118.5(3) . . ?
O2 C1 C2 118.5(3) . . ?
C1 O2 Y1 131.2(2) . 2_677 ?
O7 N2 O8 123.7(3) . . ?
O7 N2 C11 118.2(3) . . ?
O8 N2 C11 118.1(3) . . ?
C3 C2 C7 120.0(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 120.1(3) . . ?
O12 N3 O11 122.7(3) . . ?
O12 N3 C18 118.8(3) . . ?
O11 N3 C18 118.5(3) . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C22 N4 C23 121.4(3) . . ?
C22 N4 C24 120.4(3) . . ?
C23 N4 C24 118.1(3) . . ?
C5 C4 C3 122.8(3) . . ?
C5 C4 N1 118.4(3) . . ?
C3 C4 N1 118.7(3) . . ?
C8 O5 Y1 171.8(2) . . ?
C8 O5 Y1 83.42(18) . 2_777 ?
Y1 O5 Y1 100.82(7) . 2_777 ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C8 O6 Y1 105.23(18) . 2_777 ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O6 C8 O5 122.2(3) . . ?
O6 C8 C9 119.2(3) . . ?
O5 C8 C9 118.7(3) . . ?
O6 C8 Y1 50.72(15) . 2_777 ?
O5 C8 Y1 71.48(17) . 2_777 ?
C9 C8 Y1 169.6(2) . 2_777 ?
C15 O9 Y1 132.4(2) . . ?
C10 C9 C14 120.2(3) . . ?
C10 C9 C8 120.7(3) . . ?
C14 C9 C8 119.1(3) . . ?
C15 O10 Y1 137.6(2) . 2_777 ?
C11 C10 C9 118.2(3) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C10 C11 C12 123.1(3) . . ?
C10 C11 N2 118.3(3) . . ?
C12 C11 N2 118.6(3) . . ?
C11 C12 C13 118.0(3) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C22 O13 Y1 123.3(2) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
O10 C15 O9 126.5(3) . . ?
O10 C15 C16 116.1(3) . . ?
O9 C15 C16 117.5(3) . . ?
C17 C16 C21 119.9(3) . . ?
C17 C16 C15 118.6(3) . . ?
C21 C16 C15 121.5(3) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 122.7(3) . . ?
C17 C18 N3 117.9(3) . . ?
C19 C18 N3 119.4(3) . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.2(3) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
O13 C22 N4 124.9(3) . . ?
O13 C22 H22 117.6 . . ?
N4 C22 H22 117.6 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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
Y1 O5 2.238(2) . ?
Y1 O2 2.273(2) 2_677 ?
Y1 O9 2.303(2) . ?
Y1 O10 2.313(2) 2_777 ?
Y1 O1 2.345(2) . ?
Y1 O13 2.365(2) . ?
Y1 O6 2.375(2) 2_777 ?
Y1 O5 2.826(2) 2_777 ?
Y1 C8 2.960(3) 2_777 ?
Y1 Y1 3.9199(6) 2_777 ?
Y1 Y1 4.5921(6) 2_677 ?
O1 C1 1.247(4) . ?
N1 O3 1.224(4) . ?
N1 O4 1.231(4) . ?
N1 C4 1.474(4) . ?
C1 O2 1.263(4) . ?
C1 C2 1.500(4) . ?
O2 Y1 2.273(2) 2_677 ?
N2 O7 1.223(3) . ?
N2 O8 1.225(3) . ?
N2 C11 1.478(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.388(4) . ?
N3 O12 1.222(4) . ?
N3 O11 1.236(4) . ?
N3 C18 1.460(4) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
N4 C22 1.311(4) . ?
N4 C23 1.450(5) . ?
N4 C24 1.463(4) . ?
C4 C5 1.375(5) . ?
O5 C8 1.264(4) . ?
O5 Y1 2.826(2) 2_777 ?
C5 C6 1.378(5) . ?
C5 H5 0.9500 . ?
O6 C8 1.251(4) . ?
O6 Y1 2.375(2) 2_777 ?
C6 C7 1.387(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.499(4) . ?
C8 Y1 2.960(3) 2_777 ?
O9 C15 1.261(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.399(4) . ?
O10 C15 1.256(4) . ?
O10 Y1 2.313(2) 2_777 ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C12 C13 1.395(5) . ?
C12 H12 0.9500 . ?
O13 C22 1.241(4) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.506(4) . ?
C16 C17 1.386(4) . ?
C16 C21 1.391(4) . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(5) . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C22 H22 O6 0.95 2.81 3.596(4) 141.2 1_455
C22 H22 O10 0.95 2.92 3.792(4) 153.6 1_455
