#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202720.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_7202720
loop_
_publ_author_name
'Hendrik Bußkamp'
'Glen B. Deacon'
'Matthias Hilder'
'Peter C. Junk'
'Ulrich H. Kynast'
'Winnie W. Lee'
'David R. Turner'
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part I.
 Lanthanum
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              394
_journal_paper_doi               10.1039/b700980a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C26 H29 La1 O8 S1, H2 O1'
_chemical_formula_sum            'C26 H31 La O9 S'
_chemical_formula_weight         658.48
_chemical_name_common
;
poly((aqua)(dimethylsulphoxide)tris(3-
methylbenzoato)lanthanum(iii)) water solvate
;
_chemical_name_systematic
;
poly[(aqua)(dimethylsulphoxide)tris(3-methylbenzoato)lanthanum(III)]
water solvate
;
_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                106.171(1)
_cell_angle_beta                 94.743(1)
_cell_angle_gamma                101.490(1)
_cell_formula_units_Z            2
_cell_length_a                   9.6022(2)
_cell_length_b                   9.9801(2)
_cell_length_c                   16.1375(3)
_cell_measurement_temperature    123(1)
_cell_volume                     1439.75(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13733
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.8309
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.093
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6554
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.505
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.011
_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          0.0736
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                5565
_reflns_number_total             6554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700980a.txt
_cod_data_source_block           HB9DMSO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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        'C26 H31 La1 O9 S1'
_cod_database_code               7202720
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
La1 La 0.78499(4) 0.51119(4) 0.51150(3) 0.02746(16) Uani 1 1 d . . .
S1 S 0.8358(2) 0.9067(2) 0.54729(18) 0.0557(6) Uani 1 1 d . . .
O1 O 0.8253(5) 0.3963(6) 0.6323(4) 0.0443(13) Uani 1 1 d . . .
C1 C 0.9557(7) 0.3910(7) 0.6350(5) 0.0324(15) Uani 1 1 d . . .
O2 O 1.0300(5) 0.4240(5) 0.5799(3) 0.0349(11) Uani 1 1 d . . .
C2 C 1.0206(8) 0.3415(8) 0.7048(5) 0.0367(17) Uani 1 1 d . . .
O3 O 0.9580(5) 0.7049(5) 0.6333(4) 0.0440(13) Uani 1 1 d . . .
C3 C 0.9534(9) 0.3393(9) 0.7771(6) 0.051(2) Uani 1 1 d . . .
H3 H 0.8681 0.3736 0.7826 0.061 Uiso 1 1 calc R . .
O4 O 1.1700(5) 0.7093(5) 0.5858(4) 0.0425(13) Uani 1 1 d . . .
C4 C 1.0070(12) 0.2884(12) 0.8417(7) 0.069(3) Uani 1 1 d . . .
O5 O 0.6179(5) 0.5982(6) 0.6103(3) 0.0416(12) Uani 1 1 d . . .
C5 C 1.1311(12) 0.2378(12) 0.8309(8) 0.076(3) Uani 1 1 d . . .
H5 H 1.1690 0.1996 0.8732 0.092 Uiso 1 1 calc R . .
O6 O 0.3874(5) 0.5258(6) 0.6187(3) 0.0417(13) Uani 1 1 d . . .
C6 C 1.1993(12) 0.2420(12) 0.7607(8) 0.075(3) Uani 1 1 d . . .
H6 H 1.2845 0.2076 0.7548 0.090 Uiso 1 1 calc R . .
O7 O 0.5684(6) 0.2909(6) 0.5000(5) 0.0478(15) Uani 1 1 d . . .
C7 C 1.1464(9) 0.2952(10) 0.6989(6) 0.055(2) Uani 1 1 d . . .
H7 H 1.1967 0.3003 0.6511 0.066 Uiso 1 1 calc R . .
H7A H 0.552(12) 0.280(12) 0.555(8) 0.09(4) Uiso 1 1 d . . .
H7B H 0.501(10) 0.297(10) 0.480(7) 0.06(3) Uiso 1 1 d . . .
H9A H 0.5010 0.2574 0.7073 1.254 Uiso 1 1 d D . .
H9B H 0.6671 0.2924 0.6995 1.465 Uiso 1 1 d D . .
O8 O 0.7516(5) 0.7551(5) 0.5018(4) 0.0436(13) Uani 1 1 d . . .
C8 C 0.9306(16) 0.286(2) 0.9198(9) 0.126(6) Uani 1 1 d . . .
H8A H 0.9877 0.3586 0.9719 0.189 Uiso 1 1 calc R . .
H8B H 0.9185 0.1910 0.9281 0.189 Uiso 1 1 calc R . .
H8C H 0.8361 0.3067 0.9098 0.189 Uiso 1 1 calc R . .
O9 O 0.57541(14) 0.2547(8) 0.67893(17) 0.119(3) Uani 1 1 d D . .
C9 C 1.0938(8) 0.7403(7) 0.6442(5) 0.0357(17) Uani 1 1 d . . .
C10 C 1.1695(8) 0.8254(8) 0.7345(5) 0.0400(18) Uani 1 1 d . . .
C11 C 1.3167(9) 0.8817(8) 0.7471(6) 0.051(2) Uani 1 1 d . . .
H11 H 1.3673 0.8690 0.6984 0.061 Uiso 1 1 calc R . .
C12 C 1.3912(10) 0.9566(10) 0.8304(7) 0.065(3) Uani 1 1 d . . .
C13 C 1.3170(13) 0.9738(11) 0.8992(7) 0.072(3) Uani 1 1 d . . .
H13 H 1.3674 1.0243 0.9560 0.087 Uiso 1 1 calc R . .
C14 C 1.1722(14) 0.9208(12) 0.8892(7) 0.077(3) Uani 1 1 d . . .
H14 H 1.1228 0.9350 0.9384 0.092 Uiso 1 1 calc R . .
C15 C 1.0970(10) 0.8455(10) 0.8057(6) 0.059(2) Uani 1 1 d . . .
H15 H 0.9962 0.8082 0.7981 0.071 Uiso 1 1 calc R . .
C16 C 1.5523(13) 1.0162(15) 0.8427(10) 0.112(5) Uani 1 1 d . . .
H16A H 1.5858 1.0740 0.9036 0.169 Uiso 1 1 calc R . .
H16B H 1.5743 1.0762 0.8045 0.169 Uiso 1 1 calc R . .
H16C H 1.6007 0.9368 0.8279 0.169 Uiso 1 1 calc R . .
C17 C 0.5165(7) 0.5731(7) 0.6526(5) 0.0314(15) Uani 1 1 d . . .
C18 C 0.5517(8) 0.6034(8) 0.7494(5) 0.0380(17) Uani 1 1 d . . .
C19 C 0.4432(9) 0.5987(8) 0.8003(5) 0.0443(19) Uani 1 1 d . . .
H19 H 0.3461 0.5765 0.7735 0.053 Uiso 1 1 calc R . .
C20 C 0.4731(12) 0.6256(10) 0.8899(6) 0.061(2) Uani 1 1 d . . .
C21 C 0.6169(15) 0.6563(12) 0.9264(7) 0.083(3) Uani 1 1 d . . .
H21 H 0.6403 0.6750 0.9875 0.099 Uiso 1 1 calc R . .
C22 C 0.7252(13) 0.6602(14) 0.8763(7) 0.089(4) Uani 1 1 d . . .
H22 H 0.8221 0.6804 0.9029 0.107 Uiso 1 1 calc R . .
C23 C 0.6946(9) 0.6353(11) 0.7879(6) 0.063(3) Uani 1 1 d . . .
H23 H 0.7700 0.6396 0.7534 0.075 Uiso 1 1 calc R . .
C24 C 0.3549(15) 0.6232(13) 0.9452(8) 0.093(4) Uani 1 1 d . . .
H24A H 0.3376 0.7197 0.9661 0.139 Uiso 1 1 calc R . .
H24B H 0.3831 0.5918 0.9952 0.139 Uiso 1 1 calc R . .
H24C H 0.2669 0.5566 0.9105 0.139 Uiso 1 1 calc R . .
C25 C 0.7560(14) 1.0129(10) 0.4941(9) 0.090(4) Uani 1 1 d . . .
H25A H 0.7825 0.9977 0.4354 0.135 Uiso 1 1 calc R . .
H25B H 0.7903 1.1144 0.5277 0.135 Uiso 1 1 calc R . .
H25C H 0.6513 0.9850 0.4899 0.135 Uiso 1 1 calc R . .
C26 C 0.7735(14) 0.9572(11) 0.6489(8) 0.089(4) Uani 1 1 d . . .
H26A H 0.8111 0.9080 0.6873 0.134 Uiso 1 1 calc R . .
H26B H 0.6682 0.9305 0.6400 0.134 Uiso 1 1 calc R . .
H26C H 0.8065 1.0612 0.6757 0.134 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'
O O 0.0106 0.0060 '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'
La La -0.2871 2.4523 '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
O6 La1 O4 79.38(18) 2_666 2_766 ?
O6 La1 O5 92.21(17) 2_666 . ?
O4 La1 O5 142.19(18) 2_766 . ?
O6 La1 O2 84.44(16) 2_666 2_766 ?
O4 La1 O2 70.60(17) 2_766 2_766 ?
O5 La1 O2 145.80(17) . 2_766 ?
O6 La1 O3 142.52(17) 2_666 . ?
O4 La1 O3 128.28(16) 2_766 . ?
O5 La1 O3 79.06(17) . . ?
O2 La1 O3 83.12(17) 2_766 . ?
O6 La1 O1 139.67(17) 2_666 . ?
O4 La1 O1 84.81(18) 2_766 . ?
O5 La1 O1 78.10(17) . . ?
O2 La1 O1 124.55(15) 2_766 . ?
O3 La1 O1 74.49(18) . . ?
O6 La1 O8 70.79(17) 2_666 . ?
O4 La1 O8 137.68(18) 2_766 . ?
O5 La1 O8 69.71(18) . . ?
O2 La1 O8 77.12(16) 2_766 . ?
O3 La1 O8 72.00(17) . . ?
O1 La1 O8 136.95(18) . . ?
O6 La1 O7 71.5(2) 2_666 . ?
O4 La1 O7 70.67(19) 2_766 . ?
O5 La1 O7 71.69(19) . . ?
O2 La1 O7 137.35(19) 2_766 . ?
O3 La1 O7 136.3(2) . . ?
O1 La1 O7 68.3(2) . . ?
O8 La1 O7 123.75(18) . . ?
O6 La1 O2 144.93(17) 2_666 . ?
O4 La1 O2 66.36(16) 2_766 . ?
O5 La1 O2 119.29(16) . . ?
O2 La1 O2 77.57(16) 2_766 . ?
O3 La1 O2 64.88(15) . . ?
O1 La1 O2 46.98(14) . . ?
O8 La1 O2 131.90(15) . . ?
O7 La1 O2 102.39(17) . . ?
O6 La1 C1 150.81(18) 2_666 . ?
O4 La1 C1 75.82(18) 2_766 . ?
O5 La1 C1 97.96(18) . . ?
O2 La1 C1 101.38(17) 2_766 . ?
O3 La1 C1 66.59(17) . . ?
O1 La1 C1 23.21(17) . . ?
O8 La1 C1 138.39(18) . . ?
O7 La1 C1 85.8(2) . . ?
O2 La1 C1 23.85(16) . . ?
O6 La1 La1 120.38(12) 2_666 2_766 ?
O4 La1 La1 61.79(12) 2_766 2_766 ?
O5 La1 La1 145.77(12) . 2_766 ?
O2 La1 La1 42.21(11) 2_766 2_766 ?
O3 La1 La1 68.71(11) . 2_766 ?
O1 La1 La1 82.34(11) . 2_766 ?
O8 La1 La1 109.11(12) . 2_766 ?
O7 La1 La1 125.70(13) . 2_766 ?
O2 La1 La1 35.36(10) . 2_766 ?
C1 La1 La1 59.19(13) . 2_766 ?
O8 S1 C26 105.5(4) . . ?
O8 S1 C25 104.3(5) . . ?
C26 S1 C25 99.4(6) . . ?
C1 O1 La1 103.6(4) . . ?
O2 C1 O1 121.8(7) . . ?
O2 C1 C2 120.0(6) . . ?
O1 C1 C2 118.3(7) . . ?
O2 C1 La1 68.8(4) . . ?
O1 C1 La1 53.2(4) . . ?
C2 C1 La1 170.3(5) . . ?
C1 O2 La1 169.8(5) . 2_766 ?
C1 O2 La1 87.3(4) . . ?
La1 O2 La1 102.43(16) 2_766 . ?
C7 C2 C3 118.4(8) . . ?
C7 C2 C1 121.6(7) . . ?
C3 C2 C1 119.9(7) . . ?
C9 O3 La1 129.8(5) . . ?
C2 C3 C4 121.8(9) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C9 O4 La1 136.7(5) . 2_766 ?
C3 C4 C5 117.4(10) . . ?
C3 C4 C8 120.8(11) . . ?
C5 C4 C8 121.9(11) . . ?
C17 O5 La1 149.9(5) . . ?
C6 C5 C4 121.1(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C17 O6 La1 144.5(5) . 2_666 ?
C5 C6 C7 120.5(10) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
La1 O7 H7A 113(7) . . ?
La1 O7 H7B 113(8) . . ?
H7A O7 H7B 107(10) . . ?
C6 C7 C2 120.7(9) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
S1 O8 La1 132.4(3) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A O9 H9B 128.4 . . ?
O4 C9 O3 125.1(7) . . ?
O4 C9 C10 117.4(6) . . ?
O3 C9 C10 117.5(7) . . ?
C15 C10 C11 119.1(8) . . ?
C15 C10 C9 121.6(7) . . ?
C11 C10 C9 119.3(8) . . ?
C10 C11 C12 120.9(9) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.7(9) . . ?
C13 C12 C16 121.3(10) . . ?
C11 C12 C16 119.9(11) . . ?
C12 C13 C14 122.1(9) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 119.4(10) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C10 C15 C14 119.9(9) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 O5 123.8(7) . . ?
O6 C17 C18 118.0(6) . . ?
O5 C17 C18 118.2(6) . . ?
C19 C18 C23 119.9(8) . . ?
C19 C18 C17 120.3(7) . . ?
C23 C18 C17 119.8(7) . . ?
C18 C19 C20 121.3(8) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 117.4(9) . . ?
C19 C20 C24 121.1(10) . . ?
C21 C20 C24 121.4(10) . . ?
C22 C21 C20 121.6(10) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 120.5(10) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 119.2(10) . . ?
C22 C23 H23 120.4 . . ?
C18 C23 H23 120.4 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
La1 O6 2.458(5) 2_666 ?
La1 O4 2.462(5) 2_766 ?
La1 O5 2.466(5) . ?
La1 O2 2.501(5) 2_766 ?
La1 O3 2.534(5) . ?
La1 O1 2.562(5) . ?
La1 O8 2.563(5) . ?
La1 O7 2.661(6) . ?
La1 O2 2.903(5) . ?
La1 C1 3.110(7) . ?
La1 La1 4.2204(7) 2_766 ?
S1 O8 1.510(5) . ?
S1 C26 1.767(12) . ?
S1 C25 1.780(10) . ?
O1 C1 1.261(8) . ?
C1 O2 1.259(8) . ?
C1 C2 1.489(10) . ?
O2 La1 2.501(5) 2_766 ?
C2 C7 1.378(11) . ?
C2 C3 1.383(11) . ?
O3 C9 1.265(8) . ?
C3 C4 1.386(12) . ?
C3 H3 0.9500 . ?
O4 C9 1.249(9) . ?
O4 La1 2.462(5) 2_766 ?
C4 C5 1.390(16) . ?
C4 C8 1.512(16) . ?
O5 C17 1.259(9) . ?
C5 C6 1.361(16) . ?
C5 H5 0.9500 . ?
O6 C17 1.252(8) . ?
O6 La1 2.458(5) 2_666 ?
C6 C7 1.362(13) . ?
C6 H6 0.9500 . ?
O7 H7A 0.94(13) . ?
O7 H7B 0.72(10) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 H9A 0.8813 . ?
O9 H9B 0.8817 . ?
C9 C10 1.505(10) . ?
C10 C15 1.380(12) . ?
C10 C11 1.388(11) . ?
C11 C12 1.394(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(15) . ?
C12 C16 1.517(15) . ?
C13 C14 1.364(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(14) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.502(10) . ?
C18 C19 1.381(11) . ?
C18 C23 1.395(11) . ?
C19 C20 1.388(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(15) . ?
C20 C24 1.501(15) . ?
C21 C22 1.370(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(14) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
O7 H7A O9 0.94(13) 2.09(13) 3.005(9) 164(10) .
O7 H7B O5 0.72(10) 2.35(10) 2.992(9) 148(10) 2_666
O7 H7B O8 0.72(10) 2.44(10) 3.011(8) 137(10) 2_666
