#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/28/2222800.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222800
loop_
_publ_author_name
'Zeng, Wu-Lan'
'Zhang, Hua-Xiang'
'Jian, Fang-Fang'
_publ_section_title
;
 3-[(5-Methylfuran-2-yl)methylene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
;
_journal_coeditor_code           LH2861
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2035
_journal_paper_doi               10.1107/S160053680902947X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H16 O5'
_chemical_formula_moiety         'C15 H16 O5'
_chemical_formula_sum            'C15 H16 O5'
_chemical_formula_weight         276.28
_chemical_name_systematic
;
3-[(5-Methylfuran-2-yl)methylene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.314(4)
_cell_length_b                   6.8289(14)
_cell_length_c                   20.468(4)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.10
_cell_volume                     2679.2(10)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21978
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.360
_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     363
_refine_ls_number_reflns         6028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0597
_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)+(0.119P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                3716
_reflns_number_total             6028
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2861.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2679.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222800
_cod_database_fobs_code          2222800
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'
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O2A 0.77282(7) 0.9079(2) 0.18291(7) 0.0240(4) Uani d . 1 . .
O O3A 0.85666(7) 1.0679(3) 0.38985(7) 0.0302(4) Uani d . 1 . .
O O4A 1.01152(7) 1.0476(3) 0.22791(7) 0.0298(4) Uani d . 1 . .
O O5A 0.97036(7) 1.1039(2) 0.41380(7) 0.0266(4) Uani d . 1 . .
O O6A 1.04784(7) 1.0940(2) 0.33323(7) 0.0250(4) Uani d . 1 . .
C C1A 0.74943(10) 0.9542(4) 0.28658(10) 0.0246(5) Uani d . 1 . .
H H1AA 0.7543 0.9805 0.3315 0.030 Uiso calc R 1 . .
C C2A 0.80226(10) 0.9507(3) 0.24675(9) 0.0226(5) Uani d . 1 . .
C C3A 0.70337(10) 0.8848(3) 0.18383(10) 0.0241(5) Uani d . 1 . .
C C4A 0.68697(10) 0.9107(4) 0.24655(11) 0.0264(5) Uani d . 1 . .
H H4AA 0.6428 0.9012 0.2600 0.032 Uiso calc R 1 . .
C C5A 0.87528(10) 0.9763(3) 0.25215(9) 0.0223(5) Uani d . 1 . .
H H5AA 0.8931 0.9559 0.2125 0.027 Uiso calc R 1 . .
C C6A 0.91304(10) 1.0628(3) 0.37011(10) 0.0234(5) Uani d . 1 . .
C C7A 0.92562(10) 1.0240(3) 0.30207(9) 0.0227(5) Uani d . 1 . .
C C8A 0.99672(10) 1.0523(4) 0.28365(10) 0.0244(5) Uani d . 1 . .
C C9A 1.03783(10) 1.0380(3) 0.39939(9) 0.0225(5) Uani d . 1 . .
C C10A 1.16592(10) 1.0837(4) 0.43581(10) 0.0294(5) Uani d . 1 . .
H H10A 1.1762 1.1199 0.3922 0.035 Uiso calc R 1 . .
H H10B 1.1991 1.1501 0.4677 0.035 Uiso calc R 1 . .
C C11A 1.17412(10) 0.8647(4) 0.44459(10) 0.0295(5) Uani d . 1 . .
H H11A 1.1698 0.8308 0.4899 0.035 Uiso calc R 1 . .
H H11B 1.2203 0.8263 0.4355 0.035 Uiso calc R 1 . .
C C12A 1.11918(10) 0.7519(4) 0.39880(10) 0.0265(5) Uani d . 1 . .
H H12C 1.1237 0.6130 0.4082 0.032 Uiso calc R 1 . .
H H12D 1.1273 0.7724 0.3534 0.032 Uiso calc R 1 . .
C C13A 1.04505(10) 0.8192(4) 0.40769(10) 0.0252(5) Uani d . 1 . .
H H13A 1.0117 0.7541 0.3755 0.030 Uiso calc R 1 . .
H H13B 1.0346 0.7824 0.4512 0.030 Uiso calc R 1 . .
C C14A 1.09154(10) 1.1511(4) 0.44459(10) 0.0275(5) Uani d . 1 . .
H H14C 1.0834 1.1312 0.4899 0.033 Uiso calc R 1 . .
H H14D 1.0868 1.2899 0.4349 0.033 Uiso calc R 1 . .
C C15A 0.66067(11) 0.8365(4) 0.12100(11) 0.0323(5) Uani d . 1 . .
H H15A 0.6659 0.9375 0.0893 0.049 Uiso calc R 1 . .
H H15B 0.6125 0.8269 0.1280 0.049 Uiso calc R 1 . .
H H15C 0.6758 0.7137 0.1049 0.049 Uiso calc R 1 . .
O O2B 0.72619(7) 0.4699(2) 0.32748(7) 0.0260(4) Uani d . 1 . .
O O3B 0.65167(7) 0.3142(3) 0.11772(7) 0.0311(4) Uani d . 1 . .
O O4B 0.48850(7) 0.3305(3) 0.27231(7) 0.0312(4) Uani d . 1 . .
O O5B 0.53852(7) 0.2773(3) 0.08899(7) 0.0289(4) Uani d . 1 . .
O O6B 0.45715(7) 0.2830(3) 0.16647(7) 0.0269(4) Uani d . 1 . .
C C1B 0.81544(10) 0.4690(4) 0.26779(11) 0.0289(5) Uani d . 1 . .
H H1BA 0.8604 0.4789 0.2562 0.035 Uiso calc R 1 . .
C C2B 0.75465(10) 0.4255(4) 0.22541(11) 0.0262(5) Uani d . 1 . .
H H2BA 0.7519 0.3999 0.1805 0.031 Uiso calc R 1 . .
C C3B 0.79632(10) 0.4941(4) 0.32922(11) 0.0269(5) Uani d . 1 . .
C C4B 0.69981(10) 0.4275(3) 0.26259(10) 0.0242(5) Uani d . 1 . .
C C5B 0.62670(10) 0.4016(3) 0.25433(10) 0.0229(5) Uani d . 1 . .
H H5BA 0.6071 0.4197 0.2932 0.027 Uiso calc R 1 . .
C C6B 0.50626(10) 0.3260(4) 0.21756(10) 0.0255(5) Uani d . 1 . .
C C7B 0.57830(10) 0.3558(3) 0.20207(10) 0.0238(5) Uani d . 1 . .
C C8B 0.59395(10) 0.3186(4) 0.13503(10) 0.0249(5) Uani d . 1 . .
C C9B 0.46957(10) 0.3378(4) 0.10066(10) 0.0251(5) Uani d . 1 . .
C C10B 0.34343(11) 0.2776(4) 0.06026(11) 0.0326(6) Uani d . 1 . .
H H10C 0.3122 0.2052 0.0282 0.039 Uiso calc R 1 . .
H H10D 0.3319 0.2447 0.1037 0.039 Uiso calc R 1 . .
C C11B 0.41892(11) 0.2164(4) 0.05488(11) 0.0309(5) Uani d . 1 . .
H H11C 0.4249 0.0789 0.0661 0.037 Uiso calc R 1 . .
H H11D 0.4288 0.2335 0.0099 0.037 Uiso calc R 1 . .
C C12B 0.45988(10) 0.5554(4) 0.09071(10) 0.0263(5) Uani d . 1 . .
H H12A 0.4725 0.5916 0.0479 0.032 Uiso calc R 1 . .
H H12B 0.4905 0.6249 0.1240 0.032 Uiso calc R 1 . .
C C13B 0.38411(10) 0.6153(4) 0.09512(10) 0.0285(5) Uani d . 1 . .
H H13C 0.3738 0.5974 0.1399 0.034 Uiso calc R 1 . .
H H13D 0.3783 0.7530 0.0842 0.034 Uiso calc R 1 . .
C C14B 0.33275(11) 0.4947(4) 0.04849(10) 0.0331(6) Uani d . 1 . .
H H14A 0.2854 0.5296 0.0550 0.040 Uiso calc R 1 . .
H H14B 0.3390 0.5252 0.0033 0.040 Uiso calc R 1 . .
C C15B 0.83547(11) 0.5452(4) 0.39357(12) 0.0354(6) Uani d . 1 . .
H H15D 0.8248 0.4525 0.4262 0.053 Uiso calc R 1 . .
H H15E 0.8225 0.6742 0.4061 0.053 Uiso calc R 1 . .
H H15F 0.8846 0.5421 0.3902 0.053 Uiso calc R 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
C3A O2A C2A . . 107.65(15) ?
C6A O5A C9A . . 118.84(15) ?
C8A O6A C9A . . 118.53(15) ?
C2A C1A C4A . . 107.20(18) ?
C2A C1A H1AA . . 126.4 ?
C4A C1A H1AA . . 126.4 ?
C1A C2A O2A . . 108.14(16) ?
C1A C2A C5A . . 138.96(19) ?
O2A C2A C5A . . 112.90(16) ?
O2A C3A C4A . . 109.96(18) ?
O2A C3A C15A . . 117.54(17) ?
C4A C3A C15A . . 132.49(18) ?
C3A C4A C1A . . 107.04(18) ?
C3A C4A H4AA . . 126.5 ?
C1A C4A H4AA . . 126.5 ?
C7A C5A C2A . . 134.69(18) ?
C7A C5A H5AA . . 112.7 ?
C2A C5A H5AA . . 112.7 ?
O3A C6A O5A . . 117.86(18) ?
O3A C6A C7A . . 125.73(18) ?
O5A C6A C7A . . 116.36(16) ?
C5A C7A C6A . . 124.74(17) ?
C5A C7A C8A . . 116.08(18) ?
C6A C7A C8A . . 119.01(18) ?
O4A C8A O6A . . 118.46(17) ?
O4A C8A C7A . . 124.77(19) ?
O6A C8A C7A . . 116.72(17) ?
O5A C9A O6A . . 109.72(16) ?
O5A C9A C13A . . 111.06(16) ?
O6A C9A C13A . . 110.32(17) ?
O5A C9A C14A . . 106.51(17) ?
O6A C9A C14A . . 106.11(16) ?
C13A C9A C14A . . 112.94(18) ?
C11A C10A C14A . . 111.55(18) ?
C11A C10A H10A . . 109.3 ?
C14A C10A H10A . . 109.3 ?
C11A C10A H10B . . 109.3 ?
C14A C10A H10B . . 109.3 ?
H10A C10A H10B . . 108.0 ?
C10A C11A C12A . . 111.68(18) ?
C10A C11A H11A . . 109.3 ?
C12A C11A H11A . . 109.3 ?
C10A C11A H11B . . 109.3 ?
C12A C11A H11B . . 109.3 ?
H11A C11A H11B . . 107.9 ?
C11A C12A C13A . . 111.25(18) ?
C11A C12A H12C . . 109.4 ?
C13A C12A H12C . . 109.4 ?
C11A C12A H12D . . 109.4 ?
C13A C12A H12D . . 109.4 ?
H12C C12A H12D . . 108.0 ?
C9A C13A C12A . . 110.95(17) ?
C9A C13A H13A . . 109.4 ?
C12A C13A H13A . . 109.4 ?
C9A C13A H13B . . 109.4 ?
C12A C13A H13B . . 109.4 ?
H13A C13A H13B . . 108.0 ?
C9A C14A C10A . . 110.81(18) ?
C9A C14A H14C . . 109.5 ?
C10A C14A H14C . . 109.5 ?
C9A C14A H14D . . 109.5 ?
C10A C14A H14D . . 109.5 ?
H14C C14A H14D . . 108.1 ?
C3A C15A H15A . . 109.5 ?
C3A C15A H15B . . 109.5 ?
H15A C15A H15B . . 109.5 ?
C3A C15A H15C . . 109.5 ?
H15A C15A H15C . . 109.5 ?
H15B C15A H15C . . 109.5 ?
C3B O2B C4B . . 107.26(16) ?
C8B O5B C9B . . 119.22(16) ?
C6B O6B C9B . . 118.84(15) ?
C3B C1B C2B . . 107.22(18) ?
C3B C1B H1BA . . 126.4 ?
C2B C1B H1BA . . 126.4 ?
C4B C2B C1B . . 107.33(19) ?
C4B C2B H2BA . . 126.3 ?
C1B C2B H2BA . . 126.3 ?
O2B C3B C1B . . 109.97(19) ?
O2B C3B C15B . . 116.81(18) ?
C1B C3B C15B . . 133.19(19) ?
C2B C4B O2B . . 108.21(17) ?
C2B C4B C5B . . 139.2(2) ?
O2B C4B C5B . . 112.55(17) ?
C7B C5B C4B . . 134.40(18) ?
C7B C5B H5BA . . 112.8 ?
C4B C5B H5BA . . 112.8 ?
O4B C6B O6B . . 117.93(17) ?
O4B C6B C7B . . 125.12(19) ?
O6B C6B C7B . . 116.91(17) ?
C5B C7B C8B . . 124.97(17) ?
C5B C7B C6B . . 115.77(18) ?
C8B C7B C6B . . 119.03(18) ?
O3B C8B O5B . . 117.70(18) ?
O3B C8B C7B . . 125.61(19) ?
O5B C8B C7B . . 116.63(16) ?
O5B C9B O6B . . 110.01(16) ?
O5B C9B C12B . . 111.21(17) ?
O6B C9B C12B . . 110.41(17) ?
O5B C9B C11B . . 106.25(17) ?
O6B C9B C11B . . 105.43(17) ?
C12B C9B C11B . . 113.30(18) ?
C14B C10B C11B . . 111.61(19) ?
C14B C10B H10C . . 109.3 ?
C11B C10B H10C . . 109.3 ?
C14B C10B H10D . . 109.3 ?
C11B C10B H10D . . 109.3 ?
H10C C10B H10D . . 108.0 ?
C9B C11B C10B . . 110.70(19) ?
C9B C11B H11C . . 109.5 ?
C10B C11B H11C . . 109.5 ?
C9B C11B H11D . . 109.5 ?
C10B C11B H11D . . 109.5 ?
H11C C11B H11D . . 108.1 ?
C9B C12B C13B . . 111.01(18) ?
C9B C12B H12A . . 109.4 ?
C13B C12B H12A . . 109.4 ?
C9B C12B H12B . . 109.4 ?
C13B C12B H12B . . 109.4 ?
H12A C12B H12B . . 108.0 ?
C14B C13B C12B . . 111.74(19) ?
C14B C13B H13C . . 109.3 ?
C12B C13B H13C . . 109.3 ?
C14B C13B H13D . . 109.3 ?
C12B C13B H13D . . 109.3 ?
H13C C13B H13D . . 107.9 ?
C10B C14B C13B . . 111.28(18) ?
C10B C14B H14A . . 109.4 ?
C13B C14B H14A . . 109.4 ?
C10B C14B H14B . . 109.4 ?
C13B C14B H14B . . 109.4 ?
H14A C14B H14B . . 108.0 ?
C3B C15B H15D . . 109.5 ?
C3B C15B H15E . . 109.5 ?
H15D C15B H15E . . 109.5 ?
C3B C15B H15F . . 109.5 ?
H15D C15B H15F . . 109.5 ?
H15E C15B H15F . . 109.5 ?
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
O2A C3A . 1.353(2) ?
O2A C2A . 1.391(2) ?
O3A C6A . 1.207(2) ?
O4A C8A . 1.210(2) ?
O5A C6A . 1.364(2) ?
O5A C9A . 1.443(2) ?
O6A C8A . 1.357(2) ?
O6A C9A . 1.443(2) ?
C1A C2A . 1.382(3) ?
C1A C4A . 1.404(3) ?
C1A H1AA . 0.9300 ?
C2A C5A . 1.412(3) ?
C3A C4A . 1.371(3) ?
C3A C15A . 1.478(3) ?
C4A H4AA . 0.9300 ?
C5A C7A . 1.361(3) ?
C5A H5AA . 0.9300 ?
C6A C7A . 1.467(3) ?
C7A C8A . 1.481(3) ?
C9A C13A . 1.508(3) ?
C9A C14A . 1.514(3) ?
C10A C11A . 1.512(4) ?
C10A C14A . 1.540(3) ?
C10A H10A . 0.9700 ?
C10A H10B . 0.9700 ?
C11A C12A . 1.534(3) ?
C11A H11A . 0.9700 ?
C11A H11B . 0.9700 ?
C12A C13A . 1.536(3) ?
C12A H12C . 0.9700 ?
C12A H12D . 0.9700 ?
C13A H13A . 0.9700 ?
C13A H13B . 0.9700 ?
C14A H14C . 0.9700 ?
C14A H14D . 0.9700 ?
C15A H15A . 0.9600 ?
C15A H15B . 0.9600 ?
C15A H15C . 0.9600 ?
O2B C3B . 1.361(2) ?
O2B C4B . 1.393(2) ?
O3B C8B . 1.211(2) ?
O4B C6B . 1.212(2) ?
O5B C8B . 1.366(2) ?
O5B C9B . 1.442(2) ?
O6B C6B . 1.355(2) ?
O6B C9B . 1.446(2) ?
C1B C3B . 1.364(3) ?
C1B C2B . 1.403(3) ?
C1B H1BA . 0.9300 ?
C2B C4B . 1.378(3) ?
C2B H2BA . 0.9300 ?
C3B C15B . 1.478(3) ?
C4B C5B . 1.412(3) ?
C5B C7B . 1.368(3) ?
C5B H5BA . 0.9300 ?
C6B C7B . 1.478(3) ?
C7B C8B . 1.463(3) ?
C9B C12B . 1.508(3) ?
C9B C11B . 1.516(3) ?
C10B C14B . 1.512(4) ?
C10B C11B . 1.534(3) ?
C10B H10C . 0.9700 ?
C10B H10D . 0.9700 ?
C11B H11C . 0.9700 ?
C11B H11D . 0.9700 ?
C12B C13B . 1.533(3) ?
C12B H12A . 0.9700 ?
C12B H12B . 0.9700 ?
C13B C14B . 1.530(3) ?
C13B H13C . 0.9700 ?
C13B H13D . 0.9700 ?
C14B H14A . 0.9700 ?
C14B H14B . 0.9700 ?
C15B H15D . 0.9600 ?
C15B H15E . 0.9600 ?
C15B H15F . 0.9600 ?
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
C1A H1AA O3A . 0.93 2.26 2.878(3) 123.3 no
C4A H4AA O4B 2_655 0.93 2.59 3.408(3) 147.4 yes
C1B H1BA O4A 2_745 0.93 2.50 3.376(3) 156.9 yes
C2B H2BA O3B . 0.93 2.26 2.884(3) 123.5 no
C12B H12B O4B 2_655 0.97 2.53 3.420(3) 151.9 yes
C13A H13A O4A 2_745 0.97 2.54 3.405(3) 148.8 yes
