##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_zu09
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2005-03-31
_journal_date_accepted     2005-04-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      5
_journal_page_first     o1356
_journal_page_last     o1358
_journal_paper_category     EO
_publ_contact_author
;
'Nazan Ocak Ískeleli'
Department of Physics
Faculty of Arts and Sciences
Ondokuz Mayís University
TR-55139
Kurupelit--Samsun
Turkey
;
_publ_contact_author_email     'nocak@omu.edu.tr'
_publ_section_title
;
1,3-Di(2-furyl)-2-propen-1-one
;
loop_
    _publ_author_name
    _publ_author_address
    'Ocak Ískeleli, Nazan'
;
Department of Physics
Faculty of Arts and Sciences
Ondokuz Mayís University
TR-55139
Kurupelit--Samsun
Turkey
;
    'Işık, Şamil'
;
Department of Physics
Faculty of Arts and Sciences
Ondokuz Mayís University
TR-55139
Kurupelit--Samsun
Turkey
;
    'Özdemir, Zuhal'
;
Department of Pharmaceutical Chemistry
Faculty of Pharmacy
Hacettepe University
TR-06100
Sıhhiye, Ankara
Turkey
;
    'Bilgin, Altan'
;
Department of Pharmaceutical Chemistry
Faculty of Pharmacy
Hacettepe University
TR-06100
Sıhhiye, Ankara
Turkey
;
data_I
_chemical_name_systematic
;
1,3-di(2-furyl)-2-propen-1-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C11 H8 O3'
_chemical_formula_sum     'C11 H8 O3'
_chemical_formula_iupac     'C11 H8 O3'
_chemical_formula_weight     188.17
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     15.1420(10)
_cell_length_b     11.6395(8)
_cell_length_c     11.2429(14)
_cell_angle_alpha     90.00
_cell_angle_beta     111.363(7)
_cell_angle_gamma     90.00
_cell_volume     1845.4(3)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     34010
_cell_measurement_theta_min     1.44
_cell_measurement_theta_max     27.28
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'prism.'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     0.560
_exptl_crystal_size_mid     0.460
_exptl_crystal_size_min     0.320
_exptl_crystal_density_diffrn     1.355
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     784
_exptl_absorpt_coefficient_mu     0.099
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Stoe IPDS 2'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     6.67
_diffrn_reflns_number     35020
_diffrn_reflns_av_R_equivalents     0.0480
_diffrn_reflns_av_sigmaI/netI     0.0190
_diffrn_reflns_theta_min     1.44
_diffrn_reflns_theta_max     26.80
_diffrn_reflns_theta_full     26.80
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     'not measured'
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3920
_reflns_number_gt     3179
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0486
_refine_ls_R_factor_gt     0.0377
_refine_ls_wR_factor_gt     0.0899
_refine_ls_wR_factor_ref     0.0947
_refine_ls_goodness_of_fit_ref     1.029
_refine_ls_restrained_S_all     1.029
_refine_ls_number_reflns     3920
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0433P)²+0.2469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.138
_refine_diff_density_min     -0.127
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement     'X-AREA'
_computing_data_reduction     'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
loop_
    _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
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    C1A 0.36966(13) 0.07673(14) 0.74547(19) 0.0792(5) Uani d . 1 . . C
    C1B 0.13225(12) 0.08128(13) 0.35656(17) 0.0717(4) Uani d . 1 . . C
    C2A 0.33543(13) 0.08986(15) 0.83800(19) 0.0799(5) Uani d . 1 . . C
    C2B 0.16060(12) 0.08778(14) 0.48230(17) 0.0730(4) Uani d . 1 . . C
    C3A 0.33940(11) 0.20832(14) 0.86525(15) 0.0647(4) Uani d . 1 . . C
    C3B 0.15518(10) 0.20476(13) 0.51240(14) 0.0594(3) Uani d . 1 . . C
    C4A 0.37535(9) 0.25979(12) 0.78540(12) 0.0537(3) Uani d . 1 . . C
    C4B 0.12305(9) 0.26177(10) 0.40063(11) 0.0490(3) Uani d . 1 . . C
    C5A 0.39986(10) 0.37840(12) 0.77023(13) 0.0575(3) Uani d . 1 . . C
    C5B 0.09966(9) 0.38171(11) 0.36567(11) 0.0526(3) Uani d . 1 . . C
    C6A 0.37972(10) 0.46342(12) 0.85295(13) 0.0557(3) Uani d . 1 . . C
    C6B 0.12119(10) 0.46455(11) 0.47075(12) 0.0531(3) Uani d . 1 . . C
    C7A 0.40803(10) 0.57163(12) 0.85584(12) 0.0532(3) Uani d . 1 . . C
    C7B 0.09331(9) 0.57299(11) 0.44752(12) 0.0507(3) Uani d . 1 . . C
    C8A 0.39432(9) 0.66297(11) 0.93222(11) 0.0499(3) Uani d . 1 . . C
    C8B 0.10720(8) 0.66427(10) 0.53744(11) 0.0470(3) Uani d . 1 . . C
    C9A 0.42106(11) 0.77396(12) 0.94488(13) 0.0584(3) Uani d . 1 . . C
    C9B 0.08015(10) 0.77573(11) 0.52310(13) 0.0539(3) Uani d . 1 . . C
    C10A 0.38760(12) 0.82360(13) 1.03516(13) 0.0643(4) Uani d . 1 . . C
    C10B 0.11290(11) 0.82568(12) 0.64577(13) 0.0585(3) Uani d . 1 . . C
    C11A 0.34253(11) 0.74070(13) 1.07115(14) 0.0633(4) Uani d . 1 . . C
    C11B 0.15780(11) 0.74285(12) 0.72660(13) 0.0591(3) Uani d . 1 . . C
    O1A 0.39443(8) 0.17939(9) 0.70979(10) 0.0707(3) Uani d . 1 . . O
    O1B 0.10839(7) 0.18651(8) 0.30226(9) 0.0638(3) Uani d . 1 . . O
    O2A 0.43581(10) 0.40477(10) 0.69239(11) 0.0860(4) Uani d . 1 . . O
    O2B 0.06387(9) 0.41066(9) 0.25381(9) 0.0766(3) Uani d . 1 . . O
    O3A 0.34450(7) 0.63979(8) 1.01030(8) 0.0584(2) Uani d . 1 . . O
    O3B 0.15621(7) 0.64185(8) 0.66433(8) 0.0561(2) Uani d . 1 . . O
    H1A 0.3797(14) 0.0114(18) 0.6955(19) 0.103(6) Uiso d . 1 . . H
    H1B 0.1231(13) 0.0207(17) 0.2954(18) 0.098(6) Uiso d . 1 . . H
    H2A 0.3132(14) 0.0335(17) 0.8771(18) 0.098(6) Uiso d . 1 . . H
    H2B 0.1780(13) 0.0274(17) 0.5377(18) 0.098(6) Uiso d . 1 . . H
    H3A 0.3246(11) 0.2427(13) 0.9275(15) 0.070(5) Uiso d . 1 . . H
    H3B 0.1676(11) 0.2352(13) 0.5901(16) 0.070(4) Uiso d . 1 . . H
    H6A 0.3495(11) 0.4370(13) 0.9080(15) 0.071(4) Uiso d . 1 . . H
    H6B 0.1571(11) 0.4365(13) 0.5565(15) 0.070(4) Uiso d . 1 . . H
    H7A 0.4424(10) 0.5942(13) 0.8034(14) 0.066(4) Uiso d . 1 . . H
    H7B 0.0590(10) 0.5958(12) 0.3616(14) 0.063(4) Uiso d . 1 . . H
    H9A 0.4574(11) 0.8124(13) 0.9012(14) 0.072(4) Uiso d . 1 . . H
    H9B 0.0440(10) 0.8121(13) 0.4441(14) 0.067(4) Uiso d . 1 . . H
    H10A 0.3938(11) 0.8985(15) 1.0619(15) 0.074(5) Uiso d . 1 . . H
    H10B 0.1044(11) 0.9041(14) 0.6677(14) 0.071(4) Uiso d . 1 . . H
    H11A 0.3110(12) 0.7378(14) 1.1290(16) 0.076(5) Uiso d . 1 . . H
    H11B 0.1902(11) 0.7395(13) 0.8168(16) 0.073(4) Uiso d . 1 . . H
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    C1A C2A . 1.329(3) Y
    C1A O1A . 1.356(2) Y
    C1A H1A . 0.99(2) ?
    C1B C2B . 1.321(2) Y
    C1B O1B . 1.3575(18) Y
    C1B H1B . 0.96(2) ?
    C2A C3A . 1.409(2) Y
    C2A H2A . 0.92(2) ?
    C2B C3B . 1.413(2) Y
    C2B H2B . 0.912(19) ?
    C3A C4A . 1.348(2) Y
    C3A H3A . 0.902(16) ?
    C3B C4B . 1.3456(18) Y
    C3B H3B . 0.896(16) ?
    C4A O1A . 1.3641(16) Y
    C4A C5A . 1.456(2) ?
    C4B O1B . 1.3642(15) Y
    C4B C5B . 1.4586(18) ?
    C5A O2A . 1.2261(16) Y
    C5A C6A . 1.4641(18) ?
    C5B O2B . 1.2216(15) Y
    C5B C6B . 1.4667(17) ?
    C6A C7A . 1.3270(19) ?
    C6A H6A . 0.946(16) ?
    C6B C7B . 1.3264(18) ?
    C6B H6B . 0.974(15) ?
    C7A C8A . 1.4285(18) ?
    C7A H7A . 0.954(15) ?
    C7B C8B . 1.4283(17) ?
    C7B H7B . 0.953(15) ?
    C8A C9A . 1.3458(19) Y
    C8A O3A . 1.3766(15) Y
    C8B C9B . 1.3523(18) Y
    C8B O3B . 1.3721(14) Y
    C9A C10A . 1.413(2) Y
    C9A H9A . 0.970(16) ?
    C9B C10B . 1.4099(19) Y
    C9B H9B . 0.956(15) ?
    C10A C11A . 1.327(2) Y
    C10A H10A . 0.916(17) ?
    C10B C11B . 1.329(2) Y
    C10B H10B . 0.967(16) ?
    C11A O3A . 1.3651(16) Y
    C11A H11A . 0.937(17) ?
    C11B O3B . 1.3640(16) Y
    C11B H11B . 0.953(16) ?
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
    C2A C1A O1A . . 111.03(15) ?
    C2A C1A H1A . . 135.8(12) ?
    O1A C1A H1A . . 113.1(12) ?
    C2B C1B O1B . . 111.03(14) ?
    C2B C1B H1B . . 135.6(12) ?
    O1B C1B H1B . . 113.3(12) ?
    C1A C2A C3A . . 106.55(16) ?
    C1A C2A H2A . . 127.4(12) ?
    C3A C2A H2A . . 126.1(12) ?
    C1B C2B C3B . . 106.68(14) ?
    C1B C2B H2B . . 125.9(12) ?
    C3B C2B H2B . . 127.4(12) ?
    C4A C3A C2A . . 106.60(15) ?
    C4A C3A H3A . . 126.4(10) ?
    C2A C3A H3A . . 126.8(10) ?
    C4B C3B C2B . . 106.52(13) ?
    C4B C3B H3B . . 126.2(10) ?
    C2B C3B H3B . . 127.2(10) ?
    C3A C4A O1A . . 109.80(13) ?
    C3A C4A C5A . . 132.96(13) ?
    O1A C4A C5A . . 117.17(12) ?
    C3B C4B O1B . . 109.71(12) ?
    C3B C4B C5B . . 133.90(12) ?
    O1B C4B C5B . . 116.38(11) ?
    O2A C5A C4A . . 121.30(12) ?
    O2A C5A C6A . . 122.24(13) ?
    C4A C5A C6A . . 116.46(12) Y
    O2B C5B C4B . . 120.97(11) ?
    O2B C5B C6B . . 122.21(12) ?
    C4B C5B C6B . . 116.82(11) Y
    C7A C6A C5A . . 121.12(13) ?
    C7A C6A H6A . . 121.5(9) ?
    C5A C6A H6A . . 117.3(9) ?
    C7B C6B C5B . . 120.37(12) ?
    C7B C6B H6B . . 122.5(9) ?
    C5B C6B H6B . . 117.2(9) ?
    C6A C7A C8A . . 127.21(12) Y
    C6A C7A H7A . . 119.3(9) ?
    C8A C7A H7A . . 113.5(9) ?
    C6B C7B C8B . . 127.90(12) Y
    C6B C7B H7B . . 118.8(9) ?
    C8B C7B H7B . . 113.3(9) ?
    C9A C8A O3A . . 109.53(11) ?
    C9A C8A C7A . . 132.38(12) ?
    O3A C8A C7A . . 118.09(11) ?
    C9B C8B O3B . . 109.39(11) ?
    C9B C8B C7B . . 132.00(12) ?
    O3B C8B C7B . . 118.61(11) ?
    C8A C9A C10A . . 107.21(13) ?
    C8A C9A H9A . . 126.4(9) ?
    C10A C9A H9A . . 126.4(9) ?
    C8B C9B C10B . . 107.20(12) ?
    C8B C9B H9B . . 125.6(9) ?
    C10B C9B H9B . . 127.2(9) ?
    C11A C10A C9A . . 106.29(13) ?
    C11A C10A H10A . . 126.5(10) ?
    C9A C10A H10A . . 127.2(10) ?
    C11B C10B C9B . . 106.24(12) ?
    C11B C10B H10B . . 126.4(9) ?
    C9B C10B H10B . . 127.4(9) ?
    C10A C11A O3A . . 111.42(13) ?
    C10A C11A H11A . . 133.3(10) ?
    O3A C11A H11A . . 115.3(10) ?
    C10B C11B O3B . . 111.42(12) ?
    C10B C11B H11B . . 133.9(10) ?
    O3B C11B H11B . . 114.7(10) ?
    C1A O1A C4A . . 106.01(13) ?
    C1B O1B C4B . . 106.06(11) ?
    C11A O3A C8A . . 105.55(11) ?
    C11B O3B C8B . . 105.75(10) ?
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
    O1A C1A C2A C3A . . . . -0.8(2) ?
    O1B C1B C2B C3B . . . . -0.1(2) ?
    C1A C2A C3A C4A . . . . 0.6(2) ?
    C1B C2B C3B C4B . . . . 0.19(19) ?
    C2A C3A C4A O1A . . . . -0.22(17) ?
    C2A C3A C4A C5A . . . . -177.22(15) ?
    C2B C3B C4B O1B . . . . -0.18(16) ?
    C2B C3B C4B C5B . . . . 177.97(15) ?
    C3A C4A C5A O2A . . . . 177.09(16) ?
    O1A C4A C5A O2A . . . . 0.3(2) ?
    C3A C4A C5A C6A . . . . -2.6(2) ?
    O1A C4A C5A C6A . . . . -179.45(12) ?
    C3B C4B C5B O2B . . . . -174.04(15) ?
    O1B C4B C5B O2B . . . . 4.02(19) ?
    C3B C4B C5B C6B . . . . 6.0(2) ?
    O1B C4B C5B C6B . . . . -175.96(11) ?
    O2A C5A C6A C7A . . . . -6.6(2) ?
    C4A C5A C6A C7A . . . . 173.12(13) ?
    O2B C5B C6B C7B . . . . 6.9(2) ?
    C4B C5B C6B C7B . . . . -173.10(12) ?
    C5A C6A C7A C8A . . . . -179.34(12) ?
    C5B C6B C7B C8B . . . . 179.39(12) ?
    C6A C7A C8A C9A . . . . 178.52(15) ?
    C6A C7A C8A O3A . . . . -1.7(2) ?
    C6B C7B C8B C9B . . . . -178.62(15) ?
    C6B C7B C8B O3B . . . . 1.1(2) ?
    O3A C8A C9A C10A . . . . 0.39(15) ?
    C7A C8A C9A C10A . . . . -179.84(14) ?
    O3B C8B C9B C10B . . . . -0.30(15) ?
    C7B C8B C9B C10B . . . . 179.44(13) ?
    C8A C9A C10A C11A . . . . -0.31(17) ?
    C8B C9B C10B C11B . . . . 0.27(16) ?
    C9A C10A C11A O3A . . . . 0.11(18) ?
    C9B C10B C11B O3B . . . . -0.14(17) ?
    C2A C1A O1A C4A . . . . 0.67(19) ?
    C3A C4A O1A C1A . . . . -0.25(16) ?
    C5A C4A O1A C1A . . . . 177.27(13) ?
    C2B C1B O1B C4B . . . . 0.02(18) ?
    C3B C4B O1B C1B . . . . 0.10(16) ?
    C5B C4B O1B C1B . . . . -178.41(12) ?
    C10A C11A O3A C8A . . . . 0.12(16) ?
    C9A C8A O3A C11A . . . . -0.32(14) ?
    C7A C8A O3A C11A . . . . 179.87(11) ?
    C10B C11B O3B C8B . . . . -0.04(16) ?
    C9B C8B O3B C11B . . . . 0.22(14) ?
    C7B C8B O3B C11B . . . . -179.56(12) ?
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
    C1B H1B O3B 4_565 0.96(2) 2.56(2) 3.4812(19) 161.7(16)
    C9A H9A O2A 2_656 0.970(16) 2.474(16) 3.4402(18) 174.4(13)
    C9B H9B O2B 2 0.956(15) 2.507(16) 3.4596(17) 174.2(12)
    C10B H10B O2B 4_576 0.967(16) 2.528(17) 3.4786(17) 167.6(12)
    C11A H11A Cg4 1_545 0.937(17) 2.837(19) 3.5765(19) 136.67(13)
    C11B H11B Cg3 4_555 0.953(16) 2.838(17) 3.6160(17) 139.53(14)
