#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003772.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_7003772
loop_
_publ_author_name
'Shen, Rui'
'Pan, Xiaobo'
'Wang, Huifang'
'Yao, Lihui'
'Wu, Jincai'
'Tang, Ning'
_publ_section_title
;
 Selective colorimetric and fluorescent detection of HSO4− with
 sodium(i), magnesium(ii) and aluminium(iii) xanthone-crown ether
 complexes
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3574
_journal_page_last               3581
_journal_paper_doi               10.1039/b719407b
_journal_year                    2008
_chemical_formula_sum            'C21 H28 Al0.5 Cl1.5 O16'
_chemical_formula_weight         603.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1838(11)
_cell_length_b                   28.772(3)
_cell_length_c                   14.5984(13)
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.18
_cell_volume                     5117.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26451
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.9157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2387
_refine_ls_wR_factor_ref         0.2716
_reflns_number_gt                2727
_reflns_number_total             5031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719407b.txt
_cod_data_source_block           pnna
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pnna
_cod_original_formula_sum        'C21 H28 Al0.50 Cl1.50 O16'
_cod_database_code               7003772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'
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
Al1 Al 0.25358(14) 0.2500 0.2500 0.0356(5) Uani 1 2 d S . .
Cl1 Cl 0.61807(13) 0.29747(7) 0.10184(12) 0.0810(6) Uani 1 1 d . . .
Cl2 Cl 0.2500 0.5000 0.89872(16) 0.0830(8) Uani 1 2 d S . .
C1 C 0.1496(4) 0.36469(16) 0.5250(3) 0.0451(11) Uani 1 1 d . . .
C2 C 0.1130(5) 0.37004(19) 0.6142(4) 0.0573(14) Uani 1 1 d . . .
H2 H 0.0594 0.3502 0.6370 0.069 Uiso 1 1 calc R . .
C3 C 0.1556(5) 0.4047(2) 0.6697(4) 0.0591(15) Uani 1 1 d . . .
H3 H 0.1320 0.4070 0.7301 0.071 Uiso 1 1 calc R . .
C4 C 0.2301(5) 0.43505(19) 0.6382(4) 0.0592(15) Uani 1 1 d . . .
H4 H 0.2577 0.4583 0.6760 0.071 Uiso 1 1 calc R . .
C5 C 0.2654(4) 0.43121(17) 0.5481(3) 0.0478(12) Uani 1 1 d . . .
C6 C 0.3679(4) 0.46674(17) 0.4289(4) 0.0489(12) Uani 1 1 d . . .
C7 C 0.4217(4) 0.50630(18) 0.4029(4) 0.0571(14) Uani 1 1 d . . .
H7 H 0.4350 0.5300 0.4448 0.069 Uiso 1 1 calc R . .
C8 C 0.4555(5) 0.51023(19) 0.3142(5) 0.0646(16) Uani 1 1 d . . .
H8A H 0.4915 0.5372 0.2959 0.078 Uiso 1 1 calc R . .
C9 C 0.4381(4) 0.47563(18) 0.2511(4) 0.0569(13) Uani 1 1 d . . .
H9A H 0.4626 0.4792 0.1911 0.068 Uiso 1 1 calc R . .
C10 C 0.3836(4) 0.43534(16) 0.2772(3) 0.0460(11) Uani 1 1 d . . .
C11 C 0.3458(3) 0.43019(15) 0.3681(3) 0.0408(11) Uani 1 1 d . . .
C12 C 0.2862(4) 0.38942(16) 0.4022(3) 0.0399(11) Uani 1 1 d . . .
C13 C 0.0035(4) 0.31386(19) 0.4870(4) 0.0571(14) Uani 1 1 d . . .
H13A H -0.0489 0.3392 0.4901 0.069 Uiso 1 1 calc R . .
H13B H 0.0043 0.2983 0.5459 0.069 Uiso 1 1 calc R . .
C14 C -0.0299(4) 0.28027(18) 0.4134(4) 0.0571(14) Uani 1 1 d . . .
H14A H 0.0203 0.2541 0.4139 0.069 Uiso 1 1 calc R . .
H14B H -0.1026 0.2685 0.4272 0.069 Uiso 1 1 calc R . .
C15 C -0.1182(5) 0.3322(2) 0.3066(5) 0.0784(19) Uani 1 1 d . . .
H15A H -0.1140 0.3581 0.3490 0.094 Uiso 1 1 calc R . .
H15B H -0.1885 0.3169 0.3149 0.094 Uiso 1 1 calc R . .
C16 C -0.1075(4) 0.3491(2) 0.2109(4) 0.0729(17) Uani 1 1 d . . .
H16A H -0.1085 0.3231 0.1687 0.087 Uiso 1 1 calc R . .
H16B H -0.1682 0.3695 0.1959 0.087 Uiso 1 1 calc R . .
C17 C 0.0069(5) 0.3910(3) 0.1123(4) 0.080(2) Uani 1 1 d . . .
H17A H -0.0420 0.4171 0.1019 0.096 Uiso 1 1 calc R . .
H17B H -0.0096 0.3671 0.0675 0.096 Uiso 1 1 calc R . .
C18 C 0.1216(5) 0.4060(2) 0.1028(4) 0.0729(17) Uani 1 1 d . . .
H18A H 0.1326 0.4199 0.0429 0.088 Uiso 1 1 calc R . .
H18B H 0.1385 0.4292 0.1488 0.088 Uiso 1 1 calc R . .
C19 C 0.2982(4) 0.3737(2) 0.0742(4) 0.0562(13) Uani 1 1 d . . .
H19A H 0.2895 0.3824 0.0104 0.067 Uiso 1 1 calc R . .
H19B H 0.3382 0.3446 0.0762 0.067 Uiso 1 1 calc R . .
C20 C 0.3640(5) 0.4102(2) 0.1215(3) 0.0612(15) Uani 1 1 d . . .
H20A H 0.4388 0.4102 0.0986 0.073 Uiso 1 1 calc R . .
H20B H 0.3324 0.4407 0.1106 0.073 Uiso 1 1 calc R . .
C30 C 0.2322(4) 0.39519(15) 0.4906(3) 0.0398(11) Uani 1 1 d . . .
O1 O 0.3375(3) 0.46419(12) 0.5188(2) 0.0565(9) Uani 1 1 d . . .
O2 O 0.2860(3) 0.35232(11) 0.3608(2) 0.0474(8) Uani 1 1 d . . .
O3 O 0.1105(3) 0.33176(11) 0.4669(2) 0.0487(8) Uani 1 1 d . . .
O4 O -0.0307(3) 0.30018(12) 0.3238(3) 0.0583(10) Uani 1 1 d . . .
O5 O -0.0086(3) 0.37308(14) 0.2033(3) 0.0635(10) Uani 1 1 d . . .
O6 O 0.1928(3) 0.36695(12) 0.1134(2) 0.0533(9) Uani 1 1 d . . .
O7 O 0.3631(3) 0.39971(12) 0.2183(2) 0.0539(9) Uani 1 1 d . . .
O8 O 0.1481(2) 0.29540(10) 0.2267(2) 0.0414(8) Uani 1 1 d . . .
H81 H 0.0976 0.2992 0.2700 0.050 Uiso 1 1 d R . .
H82 H 0.1646 0.3228 0.2021 0.050 Uiso 1 1 d R . .
O9 O 0.2563(2) 0.23621(11) 0.1225(2) 0.0423(8) Uani 1 1 d . . .
H91 H 0.2501 0.2070 0.1034 0.051 Uiso 1 1 d R . .
H92 H 0.2354 0.2528 0.0741 0.051 Uiso 1 1 d R . .
O10 O 0.3630(2) 0.29528(10) 0.2341(2) 0.0444(8) Uani 1 1 d . . .
H101 H 0.3539 0.3247 0.2510 0.053 Uiso 1 1 d R . .
H102 H 0.4329 0.2946 0.2165 0.053 Uiso 1 1 d R . .
O15 O 0.3112(16) 0.4941(5) 0.9660(10) 0.398(15) Uani 1 1 d . . .
O16 O 0.2621(18) 0.4643(5) 0.8602(9) 0.455(15) Uani 1 1 d . . .
O17 O 0.5186(6) 0.2834(4) 0.1036(10) 0.313(9) Uani 1 1 d . . .
O18 O 0.6298(5) 0.3453(2) 0.1160(5) 0.155(3) Uani 1 1 d . . .
O19 O 0.661(2) 0.2789(6) 0.1742(10) 0.459(15) Uani 1 1 d . . .
O20 O 0.6768(6) 0.2812(2) 0.0326(5) 0.161(3) Uani 1 1 d . . .
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O8 Al1 O8 92.82(19) 4 . ?
O8 Al1 O10 88.89(13) 4 4 ?
O8 Al1 O10 176.41(14) . 4 ?
O8 Al1 O10 176.41(14) 4 . ?
O8 Al1 O10 88.89(13) . . ?
O10 Al1 O10 89.6(2) 4 . ?
O8 Al1 O9 88.83(13) 4 4 ?
O8 Al1 O9 92.55(13) . 4 ?
O10 Al1 O9 90.64(13) 4 4 ?
O10 Al1 O9 87.94(13) . 4 ?
O8 Al1 O9 92.55(13) 4 . ?
O8 Al1 O9 88.83(13) . . ?
O10 Al1 O9 87.94(13) 4 . ?
O10 Al1 O9 90.64(14) . . ?
O9 Al1 O9 178.0(2) 4 . ?
O17 Cl1 O19 103.8(12) . . ?
O17 Cl1 O20 114.5(5) . . ?
O19 Cl1 O20 104.9(11) . . ?
O17 Cl1 O18 114.0(5) . . ?
O19 Cl1 O18 104.1(9) . . ?
O20 Cl1 O18 113.9(4) . . ?
O16 Cl2 O16 123.0(16) . 2_565 ?
O16 Cl2 O15 100.6(9) . . ?
O16 Cl2 O15 124.7(14) 2_565 . ?
O16 Cl2 O15 124.7(14) . 2_565 ?
O16 Cl2 O15 100.6(9) 2_565 2_565 ?
O15 Cl2 O15 75.9(19) . 2_565 ?
O3 C1 C2 123.5(5) . . ?
O3 C1 C30 117.2(4) . . ?
C2 C1 C30 119.4(5) . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
O1 C5 C4 116.3(4) . . ?
O1 C5 C30 121.0(4) . . ?
C4 C5 C30 122.7(5) . . ?
O1 C6 C7 116.2(5) . . ?
O1 C6 C11 121.1(4) . . ?
C7 C6 C11 122.7(5) . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
O7 C10 C9 122.9(5) . . ?
O7 C10 C11 117.0(4) . . ?
C9 C10 C11 120.1(5) . . ?
C6 C11 C10 117.0(4) . . ?
C6 C11 C12 118.7(4) . . ?
C10 C11 C12 124.3(4) . . ?
O2 C12 C30 122.3(4) . . ?
O2 C12 C11 122.0(4) . . ?
C30 C12 C11 115.6(4) . . ?
O3 C13 C14 109.4(4) . . ?
O3 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
O3 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O4 C14 C13 113.5(4) . . ?
O4 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
O4 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
O4 C15 C16 108.0(5) . . ?
O4 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
O4 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O5 C16 C15 108.2(5) . . ?
O5 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
O5 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O5 C17 C18 108.5(5) . . ?
O5 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O5 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
O6 C18 C17 109.6(5) . . ?
O6 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
O6 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O6 C19 C20 113.4(4) . . ?
O6 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
O6 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
O7 C20 C19 107.5(4) . . ?
O7 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O7 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C5 C30 C1 116.7(4) . . ?
C5 C30 C12 119.1(4) . . ?
C1 C30 C12 124.1(4) . . ?
C5 O1 C6 121.0(4) . . ?
C1 O3 C13 116.3(4) . . ?
C14 O4 C15 115.1(4) . . ?
C16 O5 C17 111.4(5) . . ?
C19 O6 C18 113.4(4) . . ?
C10 O7 C20 117.3(4) . . ?
Al1 O8 H81 115.7 . . ?
Al1 O8 H82 122.7 . . ?
H81 O8 H82 109.4 . . ?
Al1 O9 H91 120.1 . . ?
Al1 O9 H92 131.2 . . ?
H91 O9 H92 103.6 . . ?
Al1 O10 H101 122.5 . . ?
Al1 O10 H102 134.4 . . ?
H101 O10 H102 102.8 . . ?
Cl2 O15 O15 52.1(10) . 2_565 ?
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
Al1 O8 1.863(3) 4 ?
Al1 O8 1.863(3) . ?
Al1 O10 1.878(3) 4 ?
Al1 O10 1.878(3) . ?
Al1 O9 1.904(3) 4 ?
Al1 O9 1.904(3) . ?
Cl1 O17 1.279(6) . ?
Cl1 O19 1.295(15) . ?
Cl1 O20 1.325(5) . ?
Cl1 O18 1.399(7) . ?
Cl2 O16 1.179(8) . ?
Cl2 O16 1.179(8) 2_565 ?
Cl2 O15 1.245(10) . ?
Cl2 O15 1.245(10) 2_565 ?
C1 O3 1.358(6) . ?
C1 C2 1.385(7) . ?
C1 C30 1.426(7) . ?
C2 C3 1.387(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.340(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9300 . ?
C5 O1 1.362(6) . ?
C5 C30 1.395(6) . ?
C6 O1 1.365(6) . ?
C6 C7 1.368(7) . ?
C6 C11 1.402(7) . ?
C7 C8 1.363(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.389(7) . ?
C9 H9A 0.9300 . ?
C10 O7 1.361(6) . ?
C10 C11 1.413(7) . ?
C11 C12 1.466(6) . ?
C12 O2 1.227(5) . ?
C12 C30 1.458(7) . ?
C13 O3 1.432(6) . ?
C13 C14 1.501(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O4 1.429(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O4 1.431(6) . ?
C15 C16 1.486(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O5 1.392(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O5 1.437(7) . ?
C17 C18 1.469(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O6 1.428(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O6 1.419(6) . ?
C19 C20 1.491(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O7 1.445(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O8 H81 0.8900 . ?
O8 H82 0.8899 . ?
O9 H91 0.8900 . ?
O9 H92 0.8899 . ?
O10 H101 0.8900 . ?
O10 H102 0.8899 . ?
O15 O15 1.53(4) 2_565 ?
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
O8 H81 O4 0.89 1.75 2.603(4) 160.0 .
O8 H82 O6 0.89 1.85 2.696(4) 159.2 .
O9 H91 O2 0.89 1.84 2.584(4) 140.3 4
O9 H91 O3 0.89 2.28 2.947(4) 131.8 4
O9 H92 O20 0.89 1.90 2.781(6) 171.9 6
O10 H102 O17 0.89 1.98 2.709(8) 138.6 .
O10 H101 O2 0.89 1.97 2.645(4) 131.5 .
O10 H101 O7 0.89 2.21 3.013(4) 149.6 .
