#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203036.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_7203036
loop_
_publ_author_name
'Deacon, Glen B.'
'Hein, Stefanie'
'Junk, Peter C.'
'Jüstel, Thomas'
'Lee, Winnie'
'Turner, David R.'
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part II.
 Yttrium and terbium
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1110
_journal_paper_doi               10.1039/b708589c
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C25 H28 N3 O16 S2 Y1'
_chemical_formula_sum            'C25 H28 N3 O16 S2 Y'
_chemical_formula_weight         779.53
_chemical_name_common            {[(H2O)2(DMSO)(4-NO2BA)3Y]DMSO}n
_chemical_name_systematic
;
poly{[bis(aqua)(dimethylsulphoxide)tris(4-nitrobenzoate)yttrium(III)]
dimethylsulphoxide}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                98.840(1)
_cell_angle_beta                 96.540(1)
_cell_angle_gamma                107.148(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9516(3)
_cell_length_b                   10.5178(3)
_cell_length_c                   15.9228(5)
_cell_measurement_temperature    123(1)
_cell_volume                     1551.09(8)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16368
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.7366
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.062
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                6325
_reflns_number_total             7109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708589c.txt
_cod_data_source_block           10a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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      P-1
_cod_original_formula_sum        'C25 H28 N3 O16 S2 Y1'
_cod_database_code               7203036
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.249959(16) 1.005763(16) 0.488956(10) 0.01285(5) Uani 1 1 d . . .
S1 S 0.30882(5) 1.33857(5) 0.44448(3) 0.02069(10) Uani 1 1 d . . .
O1 O 0.24972(13) 0.82018(13) 0.38582(8) 0.0215(3) Uani 1 1 d . . .
N1 N 0.30220(19) 0.55027(17) 0.00950(11) 0.0252(4) Uani 1 1 d . . .
C1 C 0.16594(18) 0.70878(18) 0.34162(11) 0.0166(3) Uani 1 1 d . . .
H1O H -0.005(3) 0.809(2) 0.5136(15) 0.030(7) Uiso 1 1 d . . .
S2 S 0.42586(5) 1.41423(4) 0.73564(3) 0.01998(10) Uani 1 1 d . . .
O2 O 0.06195(14) 0.63270(14) 0.36527(9) 0.0244(3) Uani 1 1 d . . .
N2 N -0.13912(18) 0.83831(15) -0.01910(10) 0.0214(3) Uani 1 1 d . . .
C2 C 0.19844(18) 0.66691(18) 0.25253(11) 0.0158(3) Uani 1 1 d . . .
H2O H 0.059(3) 0.737(3) 0.4646(19) 0.049(8) Uiso 1 1 d . . .
O3 O 0.41433(16) 0.62100(16) -0.00746(10) 0.0338(3) Uani 1 1 d . . .
N3 N 0.73837(16) 1.19650(15) 0.07541(10) 0.0183(3) Uani 1 1 d . . .
C3 C 0.10753(19) 0.55209(18) 0.19565(12) 0.0204(4) Uani 1 1 d . . .
H3 H 0.0251 0.5003 0.2120 0.024 Uiso 1 1 calc R . .
H3O H 0.458(2) 1.252(3) 0.5970(16) 0.033(7) Uiso 1 1 d . . .
O4 O 0.22304(19) 0.44681(15) -0.03831(10) 0.0376(4) Uani 1 1 d . . .
C4 C 0.1388(2) 0.51409(19) 0.11470(12) 0.0220(4) Uani 1 1 d . . .
H4 H 0.0785 0.4373 0.0763 0.026 Uiso 1 1 calc R . .
H4O H 0.527(3) 1.176(3) 0.5722(17) 0.039(8) Uiso 1 1 d . . .
O5 O 0.05687(13) 0.98336(14) 0.39029(8) 0.0207(3) Uani 1 1 d . . .
C5 C 0.2621(2) 0.59382(19) 0.09278(12) 0.0193(4) Uani 1 1 d . . .
O6 O -0.17802(13) 0.93279(13) 0.38280(8) 0.0197(3) Uani 1 1 d . . .
C6 C 0.35247(19) 0.71020(18) 0.14696(12) 0.0189(4) Uani 1 1 d . . .
H6 H 0.4334 0.7631 0.1298 0.023 Uiso 1 1 calc R . .
O7 O -0.03372(16) 0.84298(15) -0.05265(9) 0.0290(3) Uani 1 1 d . . .
C7 C 0.31963(18) 0.74608(18) 0.22731(12) 0.0175(3) Uani 1 1 d . . .
H7 H 0.3793 0.8241 0.2649 0.021 Uiso 1 1 calc R . .
O8 O -0.25865(16) 0.81543(18) -0.05965(9) 0.0367(4) Uani 1 1 d . . .
C8 C -0.06753(18) 0.94632(16) 0.34932(11) 0.0136(3) Uani 1 1 d . . .
O9 O 0.39073(12) 1.08703(13) 0.38601(8) 0.0179(3) Uani 1 1 d . . .
C9 C -0.08705(17) 0.91544(16) 0.25229(11) 0.0131(3) Uani 1 1 d . . .
O10 O 0.60881(13) 1.10157(14) 0.44744(8) 0.0213(3) Uani 1 1 d . . .
C10 C -0.22027(18) 0.89073(17) 0.20359(11) 0.0156(3) Uani 1 1 d . . .
H10 H -0.2978 0.8917 0.2310 0.019 Uiso 1 1 calc R . .
O11 O 0.68221(16) 1.11401(15) 0.00873(9) 0.0292(3) Uani 1 1 d . . .
C11 C -0.23826(19) 0.86454(18) 0.11413(12) 0.0177(3) Uani 1 1 d . . .
H11 H -0.3269 0.8483 0.0809 0.021 Uiso 1 1 calc R . .
O12 O 0.83890(14) 1.30024(14) 0.08037(9) 0.0242(3) Uani 1 1 d . . .
C12 C -0.12069(19) 0.86326(17) 0.07593(11) 0.0165(3) Uani 1 1 d . . .
O13 O 0.22304(12) 1.22752(13) 0.48652(8) 0.0184(3) Uani 1 1 d . . .
C13 C 0.01281(19) 0.88531(18) 0.12230(12) 0.0187(4) Uani 1 1 d . . .
H13 H 0.0893 0.8819 0.0945 0.022 Uiso 1 1 calc R . .
O14 O 0.06923(14) 0.80449(14) 0.51174(9) 0.0186(3) Uani 1 1 d . . .
C14 C 0.02947(18) 0.91263(18) 0.21125(11) 0.0173(3) Uani 1 1 d . . .
H14 H 0.1186 0.9292 0.2440 0.021 Uiso 1 1 calc R . .
O15 O 0.45303(14) 1.17209(15) 0.57684(9) 0.0241(3) Uani 1 1 d . . .
C15 C 0.52110(17) 1.10502(16) 0.38511(11) 0.0146(3) Uani 1 1 d . . .
O16 O 0.47489(14) 1.42729(14) 0.64993(9) 0.0250(3) Uani 1 1 d . . .
C16 C 0.57689(17) 1.13142(16) 0.30362(11) 0.0143(3) Uani 1 1 d . . .
C17 C 0.48502(18) 1.09152(17) 0.22482(12) 0.0171(3) Uani 1 1 d . . .
H17 H 0.3876 1.0527 0.2230 0.021 Uiso 1 1 calc R . .
C18 C 0.53737(18) 1.10906(18) 0.14909(12) 0.0175(3) Uani 1 1 d . . .
H18 H 0.4771 1.0789 0.0960 0.021 Uiso 1 1 calc R . .
C19 C 0.68245(18) 1.17297(17) 0.15478(11) 0.0148(3) Uani 1 1 d . . .
C20 C 0.77605(18) 1.21707(17) 0.23229(11) 0.0167(3) Uani 1 1 d . . .
H20 H 0.8724 1.2616 0.2341 0.020 Uiso 1 1 calc R . .
C21 C 0.72317(18) 1.19347(17) 0.30698(11) 0.0159(3) Uani 1 1 d . . .
H21 H 0.7848 1.2188 0.3595 0.019 Uiso 1 1 calc R . .
C22 C 0.2076(2) 1.3096(2) 0.33939(14) 0.0345(5) Uani 1 1 d . . .
H22A H 0.2151 1.2296 0.3047 0.052 Uiso 1 1 calc R . .
H22B H 0.2438 1.3862 0.3131 0.052 Uiso 1 1 calc R . .
H22C H 0.1093 1.2973 0.3438 0.052 Uiso 1 1 calc R . .
C23 C 0.2730(2) 1.4885(2) 0.49041(15) 0.0312(5) Uani 1 1 d . . .
H23A H 0.3212 1.5193 0.5491 0.047 Uiso 1 1 calc R . .
H23B H 0.1722 1.4689 0.4888 0.047 Uiso 1 1 calc R . .
H23C H 0.3065 1.5579 0.4580 0.047 Uiso 1 1 calc R . .
C24 C 0.2546(2) 1.4363(2) 0.72678(16) 0.0361(5) Uani 1 1 d . . .
H24A H 0.1858 1.3579 0.6897 0.054 Uiso 1 1 calc R . .
H24B H 0.2576 1.5154 0.7030 0.054 Uiso 1 1 calc R . .
H24C H 0.2280 1.4474 0.7829 0.054 Uiso 1 1 calc R . .
C25 C 0.5248(2) 1.5704(2) 0.80564(13) 0.0308(5) Uani 1 1 d . . .
H25A H 0.6232 1.5754 0.8174 0.046 Uiso 1 1 calc R . .
H25B H 0.4878 1.5762 0.8587 0.046 Uiso 1 1 calc R . .
H25C H 0.5170 1.6443 0.7788 0.046 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O5 Y1 O10 146.51(5) . 2_676 ?
O5 Y1 O6 102.38(4) . 2_576 ?
O10 Y1 O6 91.79(5) 2_676 2_576 ?
O5 Y1 O1 78.66(5) . . ?
O10 Y1 O1 72.38(5) 2_676 . ?
O6 Y1 O1 144.13(5) 2_576 . ?
O5 Y1 O15 141.70(5) . . ?
O10 Y1 O15 71.25(5) 2_676 . ?
O6 Y1 O15 74.25(5) 2_576 . ?
O1 Y1 O15 126.51(5) . . ?
O5 Y1 O9 86.78(4) . . ?
O10 Y1 O9 99.12(4) 2_676 . ?
O6 Y1 O9 144.55(5) 2_576 . ?
O1 Y1 O9 71.02(4) . . ?
O15 Y1 O9 77.56(5) . . ?
O5 Y1 O13 70.57(5) . . ?
O10 Y1 O13 142.91(5) 2_676 . ?
O6 Y1 O13 74.51(4) 2_576 . ?
O1 Y1 O13 136.10(5) . . ?
O15 Y1 O13 71.87(5) . . ?
O9 Y1 O13 76.62(4) . . ?
O5 Y1 O14 76.24(5) . . ?
O10 Y1 O14 79.19(5) 2_676 . ?
O6 Y1 O14 73.16(5) 2_576 . ?
O1 Y1 O14 72.35(4) . . ?
O15 Y1 O14 134.70(5) . . ?
O9 Y1 O14 141.94(4) . . ?
O13 Y1 O14 126.53(4) . . ?
O13 S1 C23 105.05(9) . . ?
O13 S1 C22 104.53(9) . . ?
C23 S1 C22 98.19(11) . . ?
C1 O1 Y1 140.76(11) . . ?
O4 N1 O3 123.96(16) . . ?
O4 N1 C5 118.44(16) . . ?
O3 N1 C5 117.60(16) . . ?
O2 C1 O1 125.58(16) . . ?
O2 C1 C2 118.62(16) . . ?
O1 C1 C2 115.80(15) . . ?
O16 S2 C25 104.67(9) . . ?
O16 S2 C24 106.78(10) . . ?
C25 S2 C24 98.53(11) . . ?
O7 N2 O8 123.85(16) . . ?
O7 N2 C12 117.98(16) . . ?
O8 N2 C12 118.17(15) . . ?
C3 C2 C7 119.72(16) . . ?
C3 C2 C1 120.92(16) . . ?
C7 C2 C1 119.35(16) . . ?
O11 N3 O12 124.05(16) . . ?
O11 N3 C19 118.71(15) . . ?
O12 N3 C19 117.23(15) . . ?
C4 C3 C2 120.48(17) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 118.03(17) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C8 O5 Y1 162.58(12) . . ?
C6 C5 C4 122.83(16) . . ?
C6 C5 N1 118.25(16) . . ?
C4 C5 N1 118.87(16) . . ?
C8 O6 Y1 141.21(11) . 2_576 ?
C5 C6 C7 118.21(16) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C2 120.69(16) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O5 C8 O6 125.04(16) . . ?
O5 C8 C9 117.73(14) . . ?
O6 C8 C9 117.24(15) . . ?
C15 O9 Y1 129.38(11) . . ?
C10 C9 C14 119.99(16) . . ?
C10 C9 C8 120.04(15) . . ?
C14 C9 C8 119.96(15) . . ?
C15 O10 Y1 150.20(12) . 2_676 ?
C9 C10 C11 120.25(15) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.10(16) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C13 C12 C11 123.20(16) . . ?
C13 C12 N2 118.70(15) . . ?
C11 C12 N2 118.11(16) . . ?
S1 O13 Y1 127.53(7) . . ?
C12 C13 C14 118.06(16) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
Y1 O14 H1O 116.9(18) . . ?
Y1 O14 H2O 105.9(17) . . ?
H1O O14 H2O 106(2) . . ?
C13 C14 C9 120.38(16) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
Y1 O15 H3O 125.1(17) . . ?
Y1 O15 H4O 123(2) . . ?
H3O O15 H4O 105(3) . . ?
O9 C15 O10 124.84(16) . . ?
O9 C15 C16 117.98(15) . . ?
O10 C15 C16 117.18(14) . . ?
C17 C16 C21 119.97(16) . . ?
C17 C16 C15 120.54(15) . . ?
C21 C16 C15 119.47(16) . . ?
C18 C17 C16 120.60(16) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 117.97(16) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
C20 C19 C18 122.82(16) . . ?
C20 C19 N3 118.67(15) . . ?
C18 C19 N3 118.50(15) . . ?
C21 C20 C19 118.52(16) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C16 120.03(16) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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
Y1 O5 2.2688(12) . ?
Y1 O10 2.2887(12) 2_676 ?
Y1 O6 2.3022(12) 2_576 ?
Y1 O1 2.3490(12) . ?
Y1 O15 2.3709(14) . ?
Y1 O9 2.3723(12) . ?
Y1 O13 2.4305(12) . ?
Y1 O14 2.4469(13) . ?
S1 O13 1.5244(13) . ?
S1 C23 1.784(2) . ?
S1 C22 1.785(2) . ?
O1 C1 1.265(2) . ?
N1 O4 1.220(2) . ?
N1 O3 1.230(2) . ?
N1 C5 1.473(2) . ?
C1 O2 1.243(2) . ?
C1 C2 1.519(2) . ?
S2 O16 1.5130(14) . ?
S2 C25 1.773(2) . ?
S2 C24 1.779(2) . ?
N2 O7 1.222(2) . ?
N2 O8 1.224(2) . ?
N2 C12 1.476(2) . ?
C2 C3 1.389(2) . ?
C2 C7 1.389(2) . ?
N3 O11 1.220(2) . ?
N3 O12 1.2285(19) . ?
N3 C19 1.464(2) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
O5 C8 1.250(2) . ?
C5 C6 1.379(3) . ?
O6 C8 1.256(2) . ?
O6 Y1 2.3022(12) 2_576 ?
C6 C7 1.381(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.507(2) . ?
O9 C15 1.257(2) . ?
C9 C10 1.388(2) . ?
C9 C14 1.400(2) . ?
O10 C15 1.257(2) . ?
O10 Y1 2.2887(12) 2_676 ?
C10 C11 1.389(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(3) . ?
C13 C14 1.382(2) . ?
C13 H13 0.9300 . ?
O14 H1O 0.76(2) . ?
O14 H2O 0.92(3) . ?
C14 H14 0.9300 . ?
O15 H3O 0.84(3) . ?
O15 H4O 0.74(3) . ?
C15 C16 1.501(2) . ?
C16 C17 1.392(2) . ?
C16 C21 1.400(2) . ?
C17 C18 1.384(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(2) . ?
C20 C21 1.382(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
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
O14 H2O O2 0.92(3) 1.79(3) 2.7015(19) 169(3) .
O15 H4O O1 0.74(3) 2.23(3) 2.9246(19) 157(3) 2_676
O15 H4O O10 0.74(3) 2.34(3) 2.8522(19) 127(2) .
O14 H1O O13 0.76(2) 2.09(2) 2.8315(17) 166(2) 2_576
O15 H3O O16 0.84(3) 1.86(3) 2.6915(19) 175(3) .
