#------------------------------------------------------------------------------
#$Date: 2026-06-05 17:15:07 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306244 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252089.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_7252089
loop_
_publ_author_name
'Király, Sándor Balázs'
'Buglyó, Balázs'
'Ooko, Otieno Michael'
'Bényei, Attila'
'Lisztes, Erika'
'Tóth, Balázs István'
'Bíró, Tamás'
'Borozsnyai, Kristóf'
'Oláh, Dávid'
'Vasvári, Gábor'
'Nemes, Dániel'
'Vecsernyés, Miklós'
'Fenyvesi, Ferenc'
'Kurtán, Tibor'
_publ_section_title
;
 Synthesis of condensed chiral pyranopyran derivatives with
 antiproliferative activity using domino Knoevenagel-IMHDA sequences.
;
_journal_issue                   26
_journal_name_full               'RSC advances'
_journal_page_first              23585
_journal_page_last               23612
_journal_paper_doi               10.1039/d6ra02756c
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C30 H26 O9'
_chemical_formula_sum            'C30 H26 O9'
_chemical_formula_weight         530.51
_chemical_name_common            KS
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-07-10 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.521(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.716(4)
_cell_length_b                   11.780(3)
_cell_length_c                   23.874(6)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      25.6713
_cell_measurement_theta_min      2.3756
_cell_volume                     5046(2)
_computing_cell_refinement       'APEX4 v2021.4-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2019)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1897
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45396
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.07
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.371
_refine_ls_extinction_coef       0.0071(10)
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.1046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0919P)²+21.9120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2895
_reflns_number_total             4842
_reflns_threshold_expression     'I > 2σ(I)'
_publcif_datablock.id            {1f5db32f-44d3-4107-812c-613865b564c7}
_cod_data_source_file            d6ra02756c2.cif
_cod_data_source_block           5c_O
_cod_original_cell_volume        5046.(2)
_cod_database_code               7252089
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6954(3) 0.0117(4) 0.5965(2) 0.0533(13) Uani d . . . 1 . .
H H1 0.663035 0.057643 0.609576 0.064000 Uiso calc U . R 1 . .
C C2 0.7552(4) -0.0383(5) 0.6368(3) 0.0705(17) Uani d . . . 1 . .
H H2 0.762473 -0.026482 0.676578 0.085000 Uiso calc U . R 1 . .
C C3 0.8039(4) -0.1058(5) 0.6179(3) 0.0730(18) Uani d . . . 1 . .
H H3 0.844580 -0.138751 0.644799 0.088000 Uiso calc U . R 1 . .
C C4 0.7922(3) -0.1241(5) 0.5593(3) 0.0602(15) Uani d . . . 1 . .
H H4 0.825032 -0.169749 0.546497 0.072000 Uiso calc U . R 1 . .
C C4A 0.7320(3) -0.0752(4) 0.5191(2) 0.0495(13) Uani d . . . 1 . .
C C6 0.6542(3) -0.0715(4) 0.4216(2) 0.0526(13) Uani d . . . 1 . .
H H6A 0.618273 -0.126887 0.426884 0.063000 Uiso calc U . R 1 . .
H H6B 0.657014 -0.078187 0.381771 0.063000 Uiso calc U . R 1 . .
C C7 0.5540(3) 0.0688(4) 0.3849(2) 0.0502(13) Uani d . . . 1 . .
H H7A 0.516904 0.015860 0.390436 0.060000 Uiso calc U . R 1 . .
H H7B 0.537296 0.144928 0.390141 0.060000 Uiso calc U . R 1 . .
C C6A 0.6273(3) 0.0464(4) 0.4307(2) 0.0443(12) Uani d . . . 1 . .
C C9 0.6114(3) 0.1440(5) 0.2581(2) 0.0643(16) Uani d . . . 1 . .
H H9 0.570194 0.118607 0.228890 0.077000 Uiso calc U . R 1 . .
C C8A 0.6169(3) 0.1194(4) 0.3154(2) 0.0504(13) Uani d . . . 1 . .
C C10 0.6652(4) 0.2049(6) 0.2433(3) 0.0723(18) Uani d . . . 1 . .
H H10 0.660671 0.220803 0.204325 0.087000 Uiso calc U . R 1 . .
C C11 0.7264(3) 0.2429(5) 0.2864(3) 0.0643(16) Uani d . . . 1 . .
C C12 0.7329(3) 0.2166(4) 0.3435(2) 0.0536(13) Uani d . . . 1 . .
H H12 0.774680 0.241322 0.372361 0.064000 Uiso calc U . R 1 . .
C C12A 0.6789(3) 0.1542(4) 0.3596(2) 0.0430(11) Uani d . . . 1 . .
C C12B 0.6844(3) 0.1338(4) 0.4223(2) 0.0429(11) Uani d . . . 1 . .
H H12B 0.734571 0.105665 0.441933 0.051000 Uiso calc U . R 1 . .
C C13A 0.6371(2) 0.2572(4) 0.4840(2) 0.0416(11) Uani d . . . 1 . .
C C15 0.5998(3) 0.5160(4) 0.5467(2) 0.0498(13) Uani d . . . 1 . .
H H15 0.624091 0.564784 0.527508 0.060000 Uiso calc U . R 1 . .
C C14A 0.5963(2) 0.4014(4) 0.5352(2) 0.0427(11) Uani d . . . 1 . .
C C16 0.5667(3) 0.5567(4) 0.5872(3) 0.0542(14) Uani d . . . 1 . .
C C17 0.5302(3) 0.4831(5) 0.6159(3) 0.0617(15) Uani d . . . 1 . .
C C18 0.5251(3) 0.3687(4) 0.6013(2) 0.0515(13) Uani d . . . 1 . .
C C19 0.5605(2) 0.2034(4) 0.5452(2) 0.0427(11) Uani d . . . 1 . .
C C18A 0.5591(3) 0.3234(4) 0.5605(2) 0.0454(12) Uani d . . . 1 . .
C C19A 0.6059(2) 0.1738(4) 0.5079(2) 0.0423(11) Uani d . . . 1 . .
C C19B 0.6178(2) 0.0533(4) 0.4922(2) 0.0402(11) Uani d . . . 1 . .
H H19B 0.572427 0.011105 0.491588 0.048000 Uiso calc U . R 1 . .
C C19C 0.6825(3) -0.0053(4) 0.5365(2) 0.0444(12) Uani d . . . 1 . .
C C21 0.7725(6) 0.3548(8) 0.2207(4) 0.129(4) Uani d . . . 1 . .
H H21A 0.813051 0.404898 0.221051 0.193000 Uiso calc U . R 1 . .
H H21B 0.726453 0.396302 0.209334 0.193000 Uiso calc U . R 1 . .
H H21C 0.770864 0.294430 0.193331 0.193000 Uiso calc U . R 1 . .
C C23 0.6045(3) 0.7466(5) 0.5743(3) 0.0672(16) Uani d . . . 1 . .
H H23A 0.597514 0.822528 0.586343 0.101000 Uiso calc U . R 1 . .
H H23B 0.583839 0.740256 0.532716 0.101000 Uiso calc U . R 1 . .
H H23C 0.656771 0.729465 0.584733 0.101000 Uiso calc U . R 1 . .
C C25 0.4556(5) 0.5918(8) 0.6579(5) 0.129(4) Uani d . . . 1 . .
H H25A 0.430908 0.581286 0.687676 0.193000 Uiso calc U . R 1 . .
H H25B 0.420284 0.582866 0.620137 0.193000 Uiso calc U . R 1 . .
H H25C 0.476727 0.666598 0.661095 0.193000 Uiso calc U . R 1 . .
C C27 0.5256(5) 0.2461(7) 0.6793(3) 0.102(3) Uani d . . . 1 . .
H H27A 0.496242 0.186857 0.689394 0.152000 Uiso calc U . R 1 . .
H H27B 0.538307 0.301154 0.710248 0.152000 Uiso calc U . R 1 . .
H H27C 0.570343 0.214275 0.673866 0.152000 Uiso calc U . R 1 . .
O O5 0.72582(19) -0.0965(3) 0.46121(17) 0.0565(10) Uani d . . . 1 . .
O O8 0.55994(19) 0.0574(3) 0.32659(16) 0.0577(10) Uani d . . . 1 . .
O O13 0.67569(19) 0.2471(3) 0.44592(15) 0.0509(9) Uani d . . . 1 . .
O O14 0.63244(18) 0.3690(3) 0.49488(15) 0.0469(9) Uani d . . . 1 . .
O O20 0.7828(3) 0.3089(5) 0.2769(2) 0.0963(17) Uani d . . . 1 . .
O O22 0.5678(2) 0.6684(3) 0.6027(2) 0.0755(13) Uani d . . . 1 . .
O O24 0.5081(3) 0.5170(4) 0.6643(3) 0.1086(19) Uani d . . . 1 . .
O O26 0.4841(2) 0.2994(3) 0.6269(2) 0.0689(12) Uani d . . . 1 . .
O O28 0.5246(2) 0.1284(3) 0.56261(17) 0.0599(10) Uani d . . . 1 . .
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C19C . . 121.5(5) ?
C2 C1 H1 . . 119.300000 ?
C19C C1 H1 . . 119.300000 ?
C3 C2 C1 . . 119.8(6) ?
C3 C2 H2 . . 120.100000 ?
C1 C2 H2 . . 120.100000 ?
C4 C3 C2 . . 119.8(6) ?
C4 C3 H3 . . 120.100000 ?
C2 C3 H3 . . 120.100000 ?
C3 C4 C4A . . 120.3(6) ?
C3 C4 H4 . . 119.800000 ?
C4A C4 H4 . . 119.800000 ?
O5 C4A C4 . . 116.1(5) ?
O5 C4A C19C . . 122.5(5) ?
C4 C4A C19C . . 121.4(5) ?
O5 C6 C6A . . 112.3(4) ?
O5 C6 H6A . . 109.100000 ?
C6A C6 H6A . . 109.100000 ?
O5 C6 H6B . . 109.100000 ?
C6A C6 H6B . . 109.100000 ?
H6A C6 H6B . . 107.900000 ?
O8 C7 C6A . . 112.4(4) ?
O8 C7 H7A . . 109.100000 ?
C6A C7 H7A . . 109.100000 ?
O8 C7 H7B . . 109.100000 ?
C6A C7 H7B . . 109.100000 ?
H7A C7 H7B . . 107.900000 ?
C7 C6A C6 . . 109.0(4) ?
C7 C6A C19B . . 110.8(4) ?
C6 C6A C19B . . 108.6(4) ?
C7 C6A C12B . . 108.1(4) ?
C6 C6A C12B . . 108.9(4) ?
C19B C6A C12B . . 111.4(4) ?
C10 C9 C8A . . 121.2(5) ?
C10 C9 H9 . . 119.400000 ?
C8A C9 H9 . . 119.400000 ?
C9 C8A O8 . . 117.5(5) ?
C9 C8A C12A . . 120.3(5) ?
O8 C8A C12A . . 122.2(5) ?
C9 C10 C11 . . 119.7(6) ?
C9 C10 H10 . . 120.100000 ?
C11 C10 H10 . . 120.100000 ?
C12 C11 C10 . . 119.3(5) ?
C12 C11 O20 . . 115.7(5) ?
C10 C11 O20 . . 124.9(6) ?
C11 C12 C12A . . 121.9(5) ?
C11 C12 H12 . . 119.000000 ?
C12A C12 H12 . . 119.000000 ?
C12 C12A C8A . . 117.5(5) ?
C12 C12A C12B . . 121.0(4) ?
C8A C12A C12B . . 121.3(4) ?
O13 C12B C12A . . 104.8(4) ?
O13 C12B C6A . . 113.5(4) ?
C12A C12B C6A . . 112.7(4) ?
O13 C12B H12B . . 108.600000 ?
C12A C12B H12B . . 108.600000 ?
C6A C12B H12B . . 108.600000 ?
O13 C13A C19A . . 127.9(4) ?
O13 C13A O14 . . 107.5(4) ?
C19A C13A O14 . . 124.6(4) ?
C14A C15 C16 . . 118.5(5) ?
C14A C15 H15 . . 120.800000 ?
C16 C15 H15 . . 120.800000 ?
C15 C14A O14 . . 113.9(4) ?
C15 C14A C18A . . 124.3(5) ?
O14 C14A C18A . . 121.7(4) ?
O22 C16 C15 . . 123.4(5) ?
O22 C16 C17 . . 116.0(5) ?
C15 C16 C17 . . 120.6(5) ?
C18 C17 O24 . . 118.1(5) ?
C18 C17 C16 . . 119.2(5) ?
O24 C17 C16 . . 122.0(5) ?
O26 C18 C17 . . 118.2(5) ?
O26 C18 C18A . . 120.1(4) ?
C17 C18 C18A . . 121.8(4) ?
O28 C19 C19A . . 120.2(4) ?
O28 C19 C18A . . 123.4(4) ?
C19A C19 C18A . . 116.3(4) ?
C14A C18A C18 . . 115.5(4) ?
C14A C18A C19 . . 119.0(4) ?
C18 C18A C19 . . 125.5(4) ?
C13A C19A C19 . . 119.3(4) ?
C13A C19A C19B . . 118.1(4) ?
C19 C19A C19B . . 122.6(4) ?
C19A C19B C19C . . 113.6(4) ?
C19A C19B C6A . . 110.8(4) ?
C19C C19B C6A . . 110.8(4) ?
C19A C19B H19B . . 107.100000 ?
C19C C19B H19B . . 107.100000 ?
C6A C19B H19B . . 107.100000 ?
C4A C19C C1 . . 117.2(5) ?
C4A C19C C19B . . 121.7(5) ?
C1 C19C C19B . . 121.1(4) ?
O20 C21 H21A . . 109.500000 ?
O20 C21 H21B . . 109.500000 ?
H21A C21 H21B . . 109.500000 ?
O20 C21 H21C . . 109.500000 ?
H21A C21 H21C . . 109.500000 ?
H21B C21 H21C . . 109.500000 ?
O22 C23 H23A . . 109.500000 ?
O22 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
O22 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
O24 C25 H25A . . 109.500000 ?
O24 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
O24 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
O26 C27 H27A . . 109.500000 ?
O26 C27 H27B . . 109.500000 ?
H27A C27 H27B . . 109.500000 ?
O26 C27 H27C . . 109.500000 ?
H27A C27 H27C . . 109.500000 ?
H27B C27 H27C . . 109.500000 ?
C4A O5 C6 . . 114.8(4) ?
C8A O8 C7 . . 114.6(4) ?
C13A O13 C12B . . 119.2(4) ?
C13A O14 C14A . . 118.5(3) ?
C11 O20 C21 . . 117.9(6) ?
C16 O22 C23 . . 117.7(4) ?
C25 O24 C17 . . 119.4(7) ?
C18 O26 C27 . . 114.8(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.383(8) ?
C1 C19C . 1.398(7) ?
C1 H1 . 0.930000 ?
C2 C3 . 1.380(9) ?
C2 H2 . 0.930000 ?
C3 C4 . 1.370(9) ?
C3 H3 . 0.930000 ?
C4 C4A . 1.383(7) ?
C4 H4 . 0.930000 ?
C4A O5 . 1.376(6) ?
C4A C19C . 1.388(7) ?
C6 O5 . 1.435(6) ?
C6 C6A . 1.514(7) ?
C6 H6A . 0.970000 ?
C6 H6B . 0.970000 ?
C7 O8 . 1.434(6) ?
C7 C6A . 1.513(7) ?
C7 H7A . 0.970000 ?
C7 H7B . 0.970000 ?
C6A C19B . 1.532(7) ?
C6A C12B . 1.537(6) ?
C9 C10 . 1.363(8) ?
C9 C8A . 1.372(7) ?
C9 H9 . 0.930000 ?
C8A O8 . 1.379(6) ?
C8A C12A . 1.390(7) ?
C10 C11 . 1.377(8) ?
C10 H10 . 0.930000 ?
C11 C12 . 1.369(8) ?
C11 O20 . 1.381(7) ?
C12 C12A . 1.390(7) ?
C12 H12 . 0.930000 ?
C12A C12B . 1.491(7) ?
C12B O13 . 1.475(6) ?
C12B H12B . 0.980000 ?
C13A O13 . 1.317(5) ?
C13A C19A . 1.350(6) ?
C13A O14 . 1.350(5) ?
C15 C14A . 1.374(7) ?
C15 C16 . 1.376(7) ?
C15 H15 . 0.930000 ?
C14A O14 . 1.379(6) ?
C14A C18A . 1.390(6) ?
C16 O22 . 1.365(6) ?
C16 C17 . 1.398(7) ?
C17 C18 . 1.389(7) ?
C17 O24 . 1.392(7) ?
C18 O26 . 1.376(6) ?
C18 C18A . 1.412(7) ?
C19 O28 . 1.250(5) ?
C19 C19A . 1.438(6) ?
C19 C18A . 1.463(7) ?
C19A C19B . 1.501(6) ?
C19B C19C . 1.527(7) ?
C19B H19B . 0.980000 ?
C21 O20 . 1.409(9) ?
C21 H21A . 0.960000 ?
C21 H21B . 0.960000 ?
C21 H21C . 0.960000 ?
C23 O22 . 1.430(6) ?
C23 H23A . 0.960000 ?
C23 H23B . 0.960000 ?
C23 H23C . 0.960000 ?
C25 O24 . 1.295(9) ?
C25 H25A . 0.960000 ?
C25 H25B . 0.960000 ?
C25 H25C . 0.960000 ?
C27 O26 . 1.418(9) ?
C27 H27A . 0.960000 ?
C27 H27B . 0.960000 ?
C27 H27C . 0.960000 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C7 H7A O28 5_656 0.97 2.29 3.190(6) 154.0 ?
C9 H9 O8 2_655 0.93 2.52 3.424(7) 162.9 ?
C12B H12B O14 7_656 0.98 2.53 3.436(6) 152.8 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C19C C1 C2 C3 . . . . 0.6(8) ?
C1 C2 C3 C4 . . . . -0.9(9) ?
C2 C3 C4 C4A . . . . 0.1(9) ?
C3 C4 C4A O5 . . . . 178.6(5) ?
C3 C4 C4A C19C . . . . 0.9(8) ?
O8 C7 C6A C6 . . . . -57.6(5) ?
O8 C7 C6A C19B . . . . -177.0(4) ?
O8 C7 C6A C12B . . . . 60.7(5) ?
O5 C6 C6A C7 . . . . 176.5(4) ?
O5 C6 C6A C19B . . . . -62.7(5) ?
O5 C6 C6A C12B . . . . 58.7(5) ?
C10 C9 C8A O8 . . . . 179.9(6) ?
C10 C9 C8A C12A . . . . -1.6(9) ?
C8A C9 C10 C11 . . . . -0.1(10) ?
C9 C10 C11 C12 . . . . 1.4(10) ?
C9 C10 C11 O20 . . . . -177.3(6) ?
C10 C11 C12 C12A . . . . -1.1(9) ?
O20 C11 C12 C12A . . . . 177.7(5) ?
C11 C12 C12A C8A . . . . -0.5(8) ?
C11 C12 C12A C12B . . . . -175.5(5) ?
C9 C8A C12A C12 . . . . 1.8(8) ?
O8 C8A C12A C12 . . . . -179.8(5) ?
C9 C8A C12A C12B . . . . 176.8(5) ?
O8 C8A C12A C12B . . . . -4.8(8) ?
C12 C12A C12B O13 . . . . 66.1(5) ?
C8A C12A C12B O13 . . . . -108.7(5) ?
C12 C12A C12B C6A . . . . -170.0(4) ?
C8A C12A C12B C6A . . . . 15.2(6) ?
C7 C6A C12B O13 . . . . 78.0(5) ?
C6 C6A C12B O13 . . . . -163.7(4) ?
C19B C6A C12B O13 . . . . -43.9(5) ?
C7 C6A C12B C12A . . . . -40.9(5) ?
C6 C6A C12B C12A . . . . 77.4(5) ?
C19B C6A C12B C12A . . . . -162.8(4) ?
C16 C15 C14A O14 . . . . -178.8(4) ?
C16 C15 C14A C18A . . . . 2.3(8) ?
C14A C15 C16 O22 . . . . 178.9(5) ?
C14A C15 C16 C17 . . . . -0.1(8) ?
O22 C16 C17 C18 . . . . 178.3(5) ?
C15 C16 C17 C18 . . . . -2.7(9) ?
O22 C16 C17 O24 . . . . -11.0(9) ?
C15 C16 C17 O24 . . . . 168.0(6) ?
O24 C17 C18 O26 . . . . 13.8(9) ?
C16 C17 C18 O26 . . . . -175.1(5) ?
O24 C17 C18 C18A . . . . -167.6(6) ?
C16 C17 C18 C18A . . . . 3.4(9) ?
C15 C14A C18A C18 . . . . -1.6(8) ?
O14 C14A C18A C18 . . . . 179.6(4) ?
C15 C14A C18A C19 . . . . -179.1(5) ?
O14 C14A C18A C19 . . . . 2.1(7) ?
O26 C18 C18A C14A . . . . 177.2(5) ?
C17 C18 C18A C14A . . . . -1.3(8) ?
O26 C18 C18A C19 . . . . -5.5(8) ?
C17 C18 C18A C19 . . . . 176.0(5) ?
O28 C19 C18A C14A . . . . -175.0(5) ?
C19A C19 C18A C14A . . . . 4.6(7) ?
O28 C19 C18A C18 . . . . 7.7(8) ?
C19A C19 C18A C18 . . . . -172.6(5) ?
O13 C13A C19A C19 . . . . -174.8(5) ?
O14 C13A C19A C19 . . . . 3.8(7) ?
O13 C13A C19A C19B . . . . 2.6(7) ?
O14 C13A C19A C19B . . . . -178.7(4) ?
O28 C19 C19A C13A . . . . 172.2(5) ?
C18A C19 C19A C13A . . . . -7.5(7) ?
O28 C19 C19A C19B . . . . -5.2(7) ?
C18A C19 C19A C19B . . . . 175.1(4) ?
C13A C19A C19B C19C . . . . 95.7(5) ?
C19 C19A C19B C19C . . . . -86.9(5) ?
C13A C19A C19B C6A . . . . -29.7(6) ?
C19 C19A C19B C6A . . . . 147.8(4) ?
C7 C6A C19B C19A . . . . -71.5(5) ?
C6 C6A C19B C19A . . . . 168.8(4) ?
C12B C6A C19B C19A . . . . 48.9(5) ?
C7 C6A C19B C19C . . . . 161.6(4) ?
C6 C6A C19B C19C . . . . 41.9(5) ?
C12B C6A C19B C19C . . . . -78.0(5) ?
O5 C4A C19C C1 . . . . -178.7(4) ?
C4 C4A C19C C1 . . . . -1.2(7) ?
O5 C4A C19C C19B . . . . -0.3(7) ?
C4 C4A C19C C19B . . . . 177.2(4) ?
C2 C1 C19C C4A . . . . 0.4(7) ?
C2 C1 C19C C19B . . . . -178.0(5) ?
C19A C19B C19C C4A . . . . -138.5(4) ?
C6A C19B C19C C4A . . . . -13.1(6) ?
C19A C19B C19C C1 . . . . 39.9(6) ?
C6A C19B C19C C1 . . . . 165.2(4) ?
C4 C4A O5 C6 . . . . 164.1(4) ?
C19C C4A O5 C6 . . . . -18.2(6) ?
C6A C6 O5 C4A . . . . 50.4(5) ?
C9 C8A O8 C7 . . . . -158.6(5) ?
C12A C8A O8 C7 . . . . 23.0(7) ?
C6A C7 O8 C8A . . . . -52.0(6) ?
C19A C13A O13 C12B . . . . 3.8(7) ?
O14 C13A O13 C12B . . . . -175.1(4) ?
C12A C12B O13 C13A . . . . 141.3(4) ?
C6A C12B O13 C13A . . . . 18.0(6) ?
O13 C13A O14 C14A . . . . -177.9(4) ?
C19A C13A O14 C14A . . . . 3.1(7) ?
C15 C14A O14 C13A . . . . 175.0(4) ?
C18A C14A O14 C13A . . . . -6.1(7) ?
C12 C11 O20 C21 . . . . -169.1(7) ?
C10 C11 O20 C21 . . . . 9.7(11) ?
C15 C16 O22 C23 . . . . 1.0(8) ?
C17 C16 O22 C23 . . . . -180.0(5) ?
C18 C17 O24 C25 . . . . -121.6(8) ?
C16 C17 O24 C25 . . . . 67.6(9) ?
C17 C18 O26 C27 . . . . -92.1(7) ?
C18A C18 O26 C27 . . . . 89.3(7) ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
