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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/68/1506898.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_1506898
loop_
_publ_author_name
'Febles, Martín'
'Pérez, Cirilo'
'Foces-Foces, Concepción'
'Rodríguez, Matías L'
'Pérez-Hernández, Natalia'
'Morales, Ezequiel Q.'
'Martín, Julio D'
_publ_section_title
;
 Cause of hydration/dehydration in condensed organic materials: synthesis
 of hydrophobic pores.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              877
_journal_page_last               880
_journal_paper_doi               10.1021/ol036335d
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C15 H20 O5 + 1/4 C H4'
_chemical_formula_sum            'C15.25 H21 O5'
_chemical_formula_weight         284.32
_chemical_name_systematic
;
 (+/-)-7,7-Dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid 
methane solvate
;
_space_group_IT_number           2
_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                96.32(3)
_cell_angle_beta                 105.32(4)
_cell_angle_gamma                110.10(14)
_cell_formula_units_Z            4
_cell_length_a                   8.487(9)
_cell_length_b                   12.456(8)
_cell_length_c                   16.095(8)
_cell_measurement_temperature    170(2)
_cell_volume                     1503(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7417
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.9680
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7417
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1387P)²+1.1481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                6865
_reflns_number_total             7417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol036335dsi20031202_045109.cif
_cod_data_source_block           1e-CH4
_cod_original_cell_volume        1503(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506898
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
O1 O 0.61496(16) 0.19903(11) 0.79146(8) 0.0174(3) Uani 1 1 d .
O2 O 0.5050(3) 0.08915(14) 0.56586(10) 0.0403(4) Uani 1 1 d .
H2 H 0.5306 0.1236 0.5263 0.060 Uiso 1 1 calc R
O3 O 0.9403(2) 0.00879(13) 0.89466(9) 0.0279(3) Uani 1 1 d .
O4 O 0.7996(2) 0.02144(14) 0.99293(9) 0.0286(3) Uani 1 1 d .
H4 H 0.8879 0.0148 1.0270 0.043 Uiso 1 1 calc R
O5 O 0.7331(2) 0.24793(18) 0.65490(11) 0.0450(5) Uani 1 1 d .
C1 C 0.5691(2) 0.10140(15) 0.71968(11) 0.0194(3) Uani 1 1 d .
C2 C 0.3747(3) 0.02049(18) 0.69728(13) 0.0262(4) Uani 1 1 d .
H2A H 0.3466 -0.0503 0.6524 0.031 Uiso 1 1 calc R
H2B H 0.2980 0.0613 0.6721 0.031 Uiso 1 1 calc R
C3 C 0.3375(3) -0.01567(19) 0.78058(14) 0.0291(4) Uani 1 1 d .
H3A H 0.3171 0.0474 0.8136 0.035 Uiso 1 1 calc R
H3B H 0.2271 -0.0871 0.7624 0.035 Uiso 1 1 calc R
C4 C 0.4875(3) -0.04004(16) 0.84292(13) 0.0250(4) Uani 1 1 d .
H4A H 0.4754 -0.1209 0.8211 0.030 Uiso 1 1 calc R
H4B H 0.4750 -0.0349 0.9025 0.030 Uiso 1 1 calc R
C5 C 0.6745(2) 0.04683(15) 0.84993(11) 0.0181(3) Uani 1 1 d .
C6 C 0.6878(2) 0.03725(16) 0.75655(11) 0.0203(3) Uani 1 1 d .
H6A H 0.6400 -0.0453 0.7238 0.024 Uiso 1 1 calc R
H6B H 0.8110 0.0777 0.7570 0.024 Uiso 1 1 calc R
C7 C 0.8173(2) 0.02320(15) 0.91465(12) 0.0205(3) Uani 1 1 d .
C8 C 0.6102(2) 0.15372(17) 0.64269(11) 0.0221(4) Uani 1 1 d .
C9 C 0.7043(2) 0.17967(14) 0.87596(10) 0.0161(3) Uani 1 1 d .
C13 C 0.6150(2) 0.20428(16) 0.94217(12) 0.0212(3) Uani 1 1 d .
H13 H 0.4976 0.1408 0.9338 0.025 Uiso 1 1 calc R
C14 C 0.7144(3) 0.2706(2) 1.03634(13) 0.0316(4) Uani 1 1 d .
H14A H 0.8455 0.3007 1.0558 0.038 Uiso 1 1 calc R
H14B H 0.6609 0.2447 1.0821 0.038 Uiso 1 1 calc R
C15 C 0.6249(3) 0.32631(19) 0.97161(15) 0.0336(5) Uani 1 1 d .
H15A H 0.7009 0.3906 0.9512 0.040 Uiso 1 1 calc R
H15B H 0.5162 0.3346 0.9775 0.040 Uiso 1 1 calc R
C10 C 0.9004(2) 0.25996(15) 0.90778(11) 0.0200(3) Uani 1 1 d .
H10 H 0.9660 0.2545 0.9676 0.024 Uiso 1 1 calc R
C12 C 1.0153(3) 0.29132(18) 0.85013(13) 0.0274(4) Uani 1 1 d .
H12A H 1.1396 0.2986 0.8738 0.033 Uiso 1 1 calc R
H12B H 0.9590 0.2593 0.7857 0.033 Uiso 1 1 calc R
C11 C 0.9649(3) 0.38228(17) 0.89173(15) 0.0301(4) Uani 1 1 d .
H11A H 0.8773 0.4063 0.8530 0.036 Uiso 1 1 calc R
H11B H 1.0580 0.4456 0.9411 0.036 Uiso 1 1 calc R
O21 O 0.46881(15) 0.68901(10) 0.69920(8) 0.0164(3) Uani 1 1 d .
O22 O 0.2335(2) 0.63820(15) 0.46991(10) 0.0380(4) Uani 1 1 d .
H22 H 0.2398 0.6820 0.4338 0.057 Uiso 1 1 calc R
O23 O 0.4133(3) 0.31373(18) 0.62836(12) 0.0527(6) Uani 1 1 d .
O24 O 0.4781(2) 0.36566(14) 0.77389(10) 0.0354(4) Uani 1 1 d .
H24 H 0.5016 0.3054 0.7730 0.053 Uiso 1 1 calc R
O25 O 0.4479(2) 0.79999(13) 0.56344(9) 0.0314(3) Uani 1 1 d .
C21 C 0.3221(2) 0.62856(15) 0.61887(11) 0.0165(3) Uani 1 1 d .
C22 C 0.1476(2) 0.61633(17) 0.63620(12) 0.0208(3) Uani 1 1 d .
H22A H 0.1429 0.6946 0.6488 0.025 Uiso 1 1 calc R
H22B H 0.0456 0.5676 0.5832 0.025 Uiso 1 1 calc R
C23 C 0.1365(2) 0.55898(18) 0.71533(13) 0.0238(4) Uani 1 1 d .
H23A H 0.0112 0.5266 0.7135 0.029 Uiso 1 1 calc R
H23B H 0.2049 0.6202 0.7704 0.029 Uiso 1 1 calc R
C24 C 0.2067(2) 0.46041(17) 0.71875(12) 0.0222(4) Uani 1 1 d .
H24A H 0.1111 0.3865 0.6807 0.027 Uiso 1 1 calc R
H24B H 0.2369 0.4492 0.7800 0.027 Uiso 1 1 calc R
C25 C 0.3721(2) 0.48431(15) 0.68849(11) 0.0171(3) Uani 1 1 d .
C26 C 0.3229(2) 0.50620(15) 0.59527(11) 0.0183(3) Uani 1 1 d .
H26A H 0.2050 0.4484 0.5571 0.022 Uiso 1 1 calc R
H26B H 0.4131 0.5068 0.5667 0.022 Uiso 1 1 calc R
C27 C 0.4238(3) 0.37922(16) 0.69199(12) 0.0234(4) Uani 1 1 d .
C28 C 0.3429(2) 0.69800(16) 0.54789(11) 0.0196(3) Uani 1 1 d .
C29 C 0.5286(2) 0.60431(14) 0.73927(11) 0.0154(3) Uani 1 1 d .
C33 C 0.5543(2) 0.63285(16) 0.83746(11) 0.0188(3) Uani 1 1 d .
H33 H 0.4412 0.6198 0.8507 0.023 Uiso 1 1 calc R
C34 C 0.6882(3) 0.60806(18) 0.90619(12) 0.0264(4) Uani 1 1 d .
H34A H 0.6528 0.5775 0.9555 0.032 Uiso 1 1 calc R
H34B H 0.7686 0.5774 0.8864 0.032 Uiso 1 1 calc R
C35 C 0.7123(3) 0.73215(17) 0.90287(13) 0.0285(4) Uani 1 1 d .
H35A H 0.8075 0.7779 0.8810 0.034 Uiso 1 1 calc R
H35B H 0.6917 0.7780 0.9502 0.034 Uiso 1 1 calc R
C30 C 0.6998(2) 0.61166(17) 0.72165(12) 0.0209(3) Uani 1 1 d .
H30 H 0.7420 0.5499 0.7409 0.025 Uiso 1 1 calc R
C31 C 0.8477(3) 0.7276(2) 0.73201(15) 0.0314(4) Uani 1 1 d .
H31A H 0.8269 0.8000 0.7460 0.038 Uiso 1 1 calc R
H31B H 0.9711 0.7348 0.7591 0.038 Uiso 1 1 calc R
C32 C 0.7447(3) 0.6489(2) 0.64202(14) 0.0304(4) Uani 1 1 d .
H32A H 0.8048 0.6077 0.6138 0.036 Uiso 1 1 calc R
H32B H 0.6606 0.6729 0.6007 0.036 Uiso 1 1 calc R
C36 C 0.0698(13) 0.0810(14) 0.4668(9) 0.141(9) Uani 0.35 1 d P
C37 C 0.0300(19) -0.0708(13) 0.4461(10) 0.032(3) Uiso 0.15 1 d P
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 O1 C9 111.23(14) . .
C8 O2 H2 109.5 . .
C7 O4 H4 109.5 . .
O1 C1 C2 109.65(18) . .
O1 C1 C8 106.64(16) . .
C2 C1 C8 113.09(15) . .
O1 C1 C6 104.48(15) . .
C2 C1 C6 109.64(17) . .
C8 C1 C6 112.91(15) . .
C1 C2 C3 110.26(15) . .
C1 C2 H2A 109.6 . .
C3 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
C3 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C4 C3 C2 114.21(18) . .
C4 C3 H3A 108.7 . .
C2 C3 H3A 108.7 . .
C4 C3 H3B 108.7 . .
C2 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C3 C4 C5 112.74(16) . .
C3 C4 H4A 109.0 . .
C5 C4 H4A 109.0 . .
C3 C4 H4B 109.0 . .
C5 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C7 C5 C6 113.34(15) . .
C7 C5 C4 110.99(16) . .
C6 C5 C4 107.43(16) . .
C7 C5 C9 109.30(18) . .
C6 C5 C9 101.60(13) . .
C4 C5 C9 113.92(19) . .
C5 C6 C1 98.65(14) . .
C5 C6 H6A 112.0 . .
C1 C6 H6A 112.0 . .
C5 C6 H6B 112.0 . .
C1 C6 H6B 112.0 . .
H6A C6 H6B 109.7 . .
O3 C7 O4 123.73(17) . .
O3 C7 C5 122.06(17) . .
O4 C7 C5 114.20(16) . .
O5 C8 O2 124.8(2) . .
O5 C8 C1 121.57(17) . .
O2 C8 C1 113.6(2) . .
O1 C9 C10 109.89(14) . .
O1 C9 C13 108.29(15) . .
C10 C9 C13 110.81(15) . .
O1 C9 C5 101.50(15) . .
C10 C9 C5 112.00(19) . .
C13 C9 C5 113.86(16) . .
C14 C13 C15 59.72(15) . .
C14 C13 C9 123.76(18) . .
C15 C13 C9 120.67(17) . .
C14 C13 H13 114.0 . .
C15 C13 H13 114.0 . .
C9 C13 H13 114.0 . .
C13 C14 C15 60.30(14) . .
C13 C14 H14A 117.7 . .
C15 C14 H14A 117.7 . .
C13 C14 H14B 117.7 . .
C15 C14 H14B 117.7 . .
H14A C14 H14B 114.9 . .
C14 C15 C13 59.98(15) . .
C14 C15 H15A 117.8 . .
C13 C15 H15A 117.8 . .
C14 C15 H15B 117.8 . .
C13 C15 H15B 117.8 . .
H15A C15 H15B 114.9 . .
C12 C10 C11 59.48(16) . .
C12 C10 C9 125.64(16) . .
C11 C10 C9 122.17(19) . .
C12 C10 H10 113.1 . .
C11 C10 H10 113.1 . .
C9 C10 H10 113.1 . .
C11 C12 C10 60.43(15) . .
C11 C12 H12A 117.7 . .
C10 C12 H12A 117.7 . .
C11 C12 H12B 117.7 . .
C10 C12 H12B 117.7 . .
H12A C12 H12B 114.8 . .
C12 C11 C10 60.09(13) . .
C12 C11 H11A 117.8 . .
C10 C11 H11A 117.8 . .
C12 C11 H11B 117.8 . .
C10 C11 H11B 117.8 . .
H11A C11 H11B 114.9 . .
C21 O21 C29 109.48(15) . .
C28 O22 H22 109.5 . .
C27 O24 H24 109.5 . .
O21 C21 C28 109.62(17) . .
O21 C21 C26 106.02(16) . .
C28 C21 C26 113.54(14) . .
O21 C21 C22 109.40(15) . .
C28 C21 C22 109.18(15) . .
C26 C21 C22 108.99(19) . .
C23 C22 C21 109.33(15) . .
C23 C22 H22A 109.8 . .
C21 C22 H22A 109.8 . .
C23 C22 H22B 109.8 . .
C21 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
C22 C23 C24 114.40(15) . .
C22 C23 H23A 108.7 . .
C24 C23 H23A 108.7 . .
C22 C23 H23B 108.7 . .
C24 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C23 C24 C25 113.84(17) . .
C23 C24 H24A 108.8 . .
C25 C24 H24A 108.8 . .
C23 C24 H24B 108.8 . .
C25 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C27 C25 C26 112.56(15) . .
C27 C25 C24 108.56(18) . .
C26 C25 C24 107.28(14) . .
C27 C25 C29 113.79(15) . .
C26 C25 C29 100.68(14) . .
C24 C25 C29 113.68(17) . .
C25 C26 C21 98.52(14) . .
C25 C26 H26A 112.1 . .
C21 C26 H26A 112.1 . .
C25 C26 H26B 112.1 . .
C21 C26 H26B 112.1 . .
H26A C26 H26B 109.7 . .
O23 C27 O24 123.31(19) . .
O23 C27 C25 124.47(18) . .
O24 C27 C25 112.19(16) . .
O25 C28 O22 124.36(19) . .
O25 C28 C21 123.27(16) . .
O22 C28 C21 112.34(18) . .
O21 C29 C33 107.87(13) . .
O21 C29 C30 108.83(16) . .
C33 C29 C30 112.22(15) . .
O21 C29 C25 102.67(14) . .
C33 C29 C25 113.33(14) . .
C30 C29 C25 111.34(17) . .
C35 C33 C34 59.66(14) . .
C35 C33 C29 123.49(16) . .
C34 C33 C29 122.91(16) . .
C35 C33 H33 113.5 . .
C34 C33 H33 113.5 . .
C29 C33 H33 113.5 . .
C35 C34 C33 60.19(17) . .
C35 C34 H34A 117.8 . .
C33 C34 H34A 117.8 . .
C35 C34 H34B 117.8 . .
C33 C34 H34B 117.8 . .
H34A C34 H34B 114.9 . .
C34 C35 C33 60.15(15) . .
C34 C35 H35A 117.8 . .
C33 C35 H35A 117.8 . .
C34 C35 H35B 117.8 . .
C33 C35 H35B 117.8 . .
H35A C35 H35B 114.9 . .
C32 C30 C31 59.67(15) . .
C32 C30 C29 123.32(16) . .
C31 C30 C29 122.01(18) . .
C32 C30 H30 113.8 . .
C31 C30 H30 113.8 . .
C29 C30 H30 113.8 . .
C32 C31 C30 60.05(16) . .
C32 C31 H31A 117.8 . .
C30 C31 H31A 117.8 . .
C32 C31 H31B 117.8 . .
C30 C31 H31B 117.8 . .
H31A C31 H31B 114.9 . .
C31 C32 C30 60.28(16) . .
C31 C32 H32A 117.7 . .
C30 C32 H32A 117.7 . .
C31 C32 H32B 117.7 . .
C30 C32 H32B 117.7 . .
H32A C32 H32B 114.9 . .
C37 C36 C37 93.0(8) . 2_556
C37 C36 C36 47.1(8) . 2_556
C37 C36 C36 45.9(8) 2_556 2_556
C36 C37 C36 87.0(8) . 2_556
C36 C37 C37 44.1(7) . 2_556
C36 C37 C37 43.0(7) 2_556 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.447(2) .
O1 C9 1.461(2) .
O2 C8 1.295(3) .
O2 H2 0.8400 .
O3 C7 1.232(3) .
O4 C7 1.310(2) .
O4 H4 0.8400 .
O5 C8 1.226(4) .
C1 C2 1.527(4) .
C1 C8 1.527(3) .
C1 C6 1.532(3) .
C2 C3 1.536(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.542(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.549(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C7 1.512(3) .
C5 C6 1.531(2) .
C5 C9 1.575(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C9 C10 1.525(4) .
C9 C13 1.523(2) .
C13 C14 1.504(3) .
C13 C15 1.508(3) .
C13 H13 1.0000 .
C14 C15 1.500(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C10 C12 1.504(3) .
C10 C11 1.509(3) .
C10 H10 1.0000 .
C12 C11 1.494(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
O21 C21 1.442(3) .
O21 C29 1.460(2) .
O22 C28 1.302(3) .
O22 H22 0.8400 .
O23 C27 1.200(3) .
O24 C27 1.327(2) .
O24 H24 0.8400 .
O25 C28 1.227(3) .
C21 C28 1.518(2) .
C21 C26 1.532(2) .
C21 C22 1.539(3) .
C22 C23 1.536(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.538(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.550(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C27 1.519(3) .
C25 C26 1.529(2) .
C25 C29 1.568(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C29 C33 1.521(2) .
C29 C30 1.527(3) .
C33 C35 1.505(4) .
C33 C34 1.504(3) .
C33 H33 1.0000 .
C34 C35 1.497(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C30 C32 1.507(3) .
C30 C31 1.510(4) .
C30 H30 1.0000 .
C31 C32 1.501(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C36 C37 1.78(2) .
C36 C37 1.81(2) 2_556
C36 C36 2.47(2) 2_556
C37 C36 1.81(2) 2_556
C37 C37 2.61(3) 2_556
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
O4 H4 O3 0.84 1.79 2.627(3) 173.7 2_757
O2 H2 O25 0.84 1.83 2.663(2) 171.0 2_666
O22 H22 O5 0.84 1.78 2.604(2) 167.3 2_666
O24 H24 O1 0.84 1.89 2.711(3) 164.5 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C9 O1 C1 C2 98.66(17) . .
C9 O1 C1 C8 -138.57(14) . .
C9 O1 C1 C6 -18.79(18) . .
O1 C1 C2 C3 -53.6(2) . .
C8 C1 C2 C3 -172.43(16) . .
C6 C1 C2 C3 60.6(2) . .
C1 C2 C3 C4 -39.0(2) . .
C2 C3 C4 C5 38.9(2) . .
C3 C4 C5 C7 177.50(16) . .
C3 C4 C5 C6 -58.1(2) . .
C3 C4 C5 C9 53.6(2) . .
C7 C5 C6 C1 -163.35(15) . .
C4 C5 C6 C1 73.67(18) . .
C9 C5 C6 C1 -46.22(18) . .
O1 C1 C6 C5 40.37(17) . .
C2 C1 C6 C5 -77.07(17) . .
C8 C1 C6 C5 155.85(16) . .
C6 C5 C7 O3 6.4(2) . .
C4 C5 C7 O3 127.37(19) . .
C9 C5 C7 O3 -106.1(2) . .
C6 C5 C7 O4 -174.65(15) . .
C4 C5 C7 O4 -53.7(2) . .
C9 C5 C7 O4 72.8(2) . .
O1 C1 C8 O5 32.7(2) . .
C2 C1 C8 O5 153.2(2) . .
C6 C1 C8 O5 -81.5(2) . .
O1 C1 C8 O2 -147.75(18) . .
C2 C1 C8 O2 -27.2(2) . .
C6 C1 C8 O2 98.1(2) . .
C1 O1 C9 C10 108.02(19) . .
C1 O1 C9 C13 -130.82(18) . .
C1 O1 C9 C5 -10.68(16) . .
C7 C5 C9 O1 155.93(13) . .
C6 C5 C9 O1 35.91(16) . .
C4 C5 C9 O1 -79.28(17) . .
C7 C5 C9 C10 38.75(18) . .
C6 C5 C9 C10 -81.27(16) . .
C4 C5 C9 C10 163.54(14) . .
C7 C5 C9 C13 -87.95(19) . .
C6 C5 C9 C13 152.03(15) . .
C4 C5 C9 C13 36.8(2) . .
O1 C9 C13 C14 -137.72(18) . .
C10 C9 C13 C14 -17.1(2) . .
C5 C9 C13 C14 110.2(2) . .
O1 C9 C13 C15 -65.7(2) . .
C10 C9 C13 C15 54.9(2) . .
C5 C9 C13 C15 -177.77(17) . .
C9 C13 C14 C15 108.7(2) . .
C9 C13 C15 C14 -113.7(2) . .
O1 C9 C10 C12 -38.1(2) . .
C13 C9 C10 C12 -157.79(17) . .
C5 C9 C10 C12 73.9(2) . .
O1 C9 C10 C11 35.2(2) . .
C13 C9 C10 C11 -84.5(2) . .
C5 C9 C10 C11 147.18(17) . .
C9 C10 C12 C11 109.7(2) . .
C9 C10 C11 C12 -115.4(2) . .
C29 O21 C21 C28 -138.33(14) . .
C29 O21 C21 C26 -15.41(16) . .
C29 O21 C21 C22 101.98(17) . .
O21 C21 C22 C23 -53.41(19) . .
C28 C21 C22 C23 -173.37(15) . .
C26 C21 C22 C23 62.09(19) . .
C21 C22 C23 C24 -39.0(2) . .
C22 C23 C24 C25 37.6(2) . .
C23 C24 C25 C27 -178.09(15) . .
C23 C24 C25 C26 -56.2(2) . .
C23 C24 C25 C29 54.2(2) . .
C27 C25 C26 C21 -167.53(14) . .
C24 C25 C26 C21 73.1(2) . .
C29 C25 C26 C21 -46.01(16) . .
O21 C21 C26 C25 38.88(16) . .
C28 C21 C26 C25 159.29(14) . .
C22 C21 C26 C25 -78.78(16) . .
C26 C25 C27 O23 -6.1(3) . .
C24 C25 C27 O23 112.5(3) . .
C29 C25 C27 O23 -119.8(2) . .
C26 C25 C27 O24 175.63(16) . .
C24 C25 C27 O24 -65.8(2) . .
C29 C25 C27 O24 61.9(2) . .
O21 C21 C28 O25 -13.7(2) . .
C26 C21 C28 O25 -132.1(2) . .
C22 C21 C28 O25 106.1(2) . .
O21 C21 C28 O22 168.15(16) . .
C26 C21 C28 O22 49.8(2) . .
C22 C21 C28 O22 -72.0(2) . .
C21 O21 C29 C33 -134.28(14) . .
C21 O21 C29 C30 103.73(18) . .
C21 O21 C29 C25 -14.35(16) . .
C27 C25 C29 O21 159.01(14) . .
C26 C25 C29 O21 38.36(15) . .
C24 C25 C29 O21 -76.02(17) . .
C27 C25 C29 C33 -84.93(18) . .
C26 C25 C29 C33 154.43(14) . .
C24 C25 C29 C33 40.05(19) . .
C27 C25 C29 C30 42.71(19) . .
C26 C25 C29 C30 -77.93(16) . .
C24 C25 C29 C30 167.69(14) . .
O21 C29 C33 C35 -77.3(2) . .
C30 C29 C33 C35 42.5(2) . .
C25 C29 C33 C35 169.70(16) . .
O21 C29 C33 C34 -150.28(18) . .
C30 C29 C33 C34 -30.4(2) . .
C25 C29 C33 C34 96.8(2) . .
C29 C33 C34 C35 112.5(2) . .
C29 C33 C35 C34 -111.6(2) . .
O21 C29 C30 C32 -28.4(2) . .
C33 C29 C30 C32 -147.73(18) . .
C25 C29 C30 C32 84.0(2) . .
O21 C29 C30 C31 44.0(2) . .
C33 C29 C30 C31 -75.3(2) . .
C25 C29 C30 C31 156.47(17) . .
C29 C30 C31 C32 -112.64(19) . .
C29 C30 C32 C31 110.5(2) . .
C37 C36 C37 C36 0.0 2_556 2_556
C36 C36 C37 C37 0.000(3) 2_556 2_556
O1 C9 C13 H13 75.8 . .
O21 C29 C33 H33 66.7 . .
