#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:53:33 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203030.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_7203030
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         'C52 H58 O16 S2 Y2,2(C2 O1 H6 S1)'
_chemical_formula_sum            'C56 H70 O18 S4 Y2'
_chemical_formula_weight         1337.18
_chemical_name_common            '[Y(3-MeBA)3(DMSO)(H2O)]2.2DMSO'
_chemical_name_systematic
;
bis[(aqua)(dimethylsulphoxide)tris(3-methylbenzoate)yttrium
(III)].dmso 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                106.75(3)
_cell_angle_beta                 96.04(2)
_cell_angle_gamma                102.04(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5731(17)
_cell_length_b                   12.059(2)
_cell_length_c                   16.072(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1531.6(6)
_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(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19635
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.7164
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.095
_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     459
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0439
_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)+(0.0620P)²+1.1282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                6041
_reflns_number_total             6991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708589c.txt
_cod_data_source_block           5
_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_database_code               7203030
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 0.65003(3) 0.37864(2) 0.426560(16) 0.01214(9) Uani 1 1 d . . .
S1 S 0.87001(8) 0.22641(7) 0.52916(5) 0.02003(16) Uani 1 1 d . . .
O1 O 0.8879(2) 0.46200(17) 0.37225(12) 0.0167(4) Uani 1 1 d . . .
C1 C 0.8253(3) 0.3962(2) 0.29312(18) 0.0147(5) Uani 1 1 d . . .
H2O H 0.770(4) 0.593(3) 0.581(2) 0.020(8) Uiso 1 1 d . . .
O2 O 0.6876(2) 0.32477(17) 0.27679(12) 0.0183(4) Uani 1 1 d . . .
C2 C 0.9141(3) 0.4076(3) 0.21927(18) 0.0173(5) Uani 1 1 d . . .
S2A S 0.32848(15) 0.13535(14) 0.04965(8) 0.0497(5) Uani 0.893(4) 1 d P A 1
H1O H 0.894(5) 0.542(3) 0.574(2) 0.027(9) Uiso 1 1 d . . .
O3 O 0.5022(2) 0.16834(18) 0.36680(14) 0.0225(4) Uani 1 1 d . B .
C3 C 0.8522(3) 0.3303(3) 0.13425(19) 0.0204(6) Uani 1 1 d . . .
H3 H 0.7567 0.2682 0.1239 0.024 Uiso 1 1 calc R . .
O4 O 0.3651(2) 0.30412(17) 0.37071(13) 0.0189(4) Uani 1 1 d . B .
C4 C 0.9290(4) 0.3429(3) 0.06352(19) 0.0244(6) Uani 1 1 d . . .
O5 O 0.5667(2) 0.53638(17) 0.40874(13) 0.0181(4) Uani 1 1 d . . .
C5 C 1.0669(4) 0.4366(3) 0.0813(2) 0.0290(7) Uani 1 1 d . . .
H5 H 1.1190 0.4481 0.0340 0.035 Uiso 1 1 calc R . .
O6 O 0.4391(2) 0.67832(18) 0.45642(12) 0.0192(4) Uani 1 1 d . . .
C6 C 1.1299(4) 0.5131(3) 0.1661(2) 0.0308(7) Uani 1 1 d . . .
H6 H 1.2249 0.5757 0.1765 0.037 Uiso 1 1 calc R . .
O7 O 0.8476(2) 0.28861(18) 0.46068(13) 0.0200(4) Uani 1 1 d . . .
C7 C 1.0548(3) 0.4987(3) 0.2358(2) 0.0238(6) Uani 1 1 d . . .
H7 H 1.0986 0.5502 0.2943 0.029 Uiso 1 1 calc R . .
O8 O 0.8031(2) 0.53482(19) 0.55066(13) 0.0190(4) Uani 1 1 d . . .
C8 C 0.8620(5) 0.2589(4) -0.0286(2) 0.0406(9) Uani 1 1 d . . .
H8A H 0.8771 0.3030 -0.0709 0.061 Uiso 1 1 calc R . .
H8B H 0.7462 0.2237 -0.0335 0.061 Uiso 1 1 calc R . .
H8C H 0.9191 0.1951 -0.0415 0.061 Uiso 1 1 calc R . .
O9 O 0.4650(4) 0.1742(3) 0.00727(19) 0.0563(8) Uani 1 1 d . . .
C9 C 0.3703(3) 0.1949(3) 0.35385(18) 0.0202(6) Uani 1 1 d . . .
C10A C 0.2239(7) 0.0940(5) 0.3195(3) 0.0163(11) Uani 0.777(7) 1 d P B 1
C10B C 0.196(2) 0.1177(16) 0.3064(12) 0.010(4) Uani 0.223(7) 1 d PU B 2
C11A C 0.0786(5) 0.1140(4) 0.2868(3) 0.0194(10) Uani 0.777(7) 1 d P B 1
H11A H 0.0750 0.1936 0.2909 0.023 Uiso 0.777(7) 1 calc PR B 1
C11B C 0.177(2) -0.0010(14) 0.2980(10) 0.018(3) Uani 0.223(7) 1 d PU B 2
H11B H 0.2654 -0.0267 0.3201 0.022 Uiso 0.223(7) 1 calc PR B 2
C12A C -0.0608(5) 0.0229(6) 0.2484(3) 0.0207(10) Uani 0.777(7) 1 d P B 1
C12B C 0.025(3) -0.0875(18) 0.2565(11) 0.025(5) Uani 0.223(7) 1 d P B 2
C13A C -0.0499(8) -0.0931(5) 0.2432(3) 0.0248(11) Uani 0.777(7) 1 d P B 1
H13A H -0.1423 -0.1581 0.2164 0.030 Uiso 0.777(7) 1 calc PR B 1
C13B C -0.097(3) -0.041(3) 0.2290(16) 0.044(6) Uani 0.223(7) 1 d P B 2
H13B H -0.1981 -0.0952 0.1992 0.053 Uiso 0.223(7) 1 calc PR B 2
C14A C 0.0927(6) -0.1158(4) 0.2760(3) 0.0249(10) Uani 0.777(7) 1 d P B 1
H14A H 0.0962 -0.1952 0.2726 0.030 Uiso 0.777(7) 1 calc PR B 1
C14B C -0.085(2) 0.083(2) 0.2419(16) 0.055(6) Uani 0.223(7) 1 d P B 2
H14B H -0.1720 0.1129 0.2233 0.066 Uiso 0.223(7) 1 calc PR B 2
C15A C 0.2290(6) -0.0229(4) 0.3136(3) 0.0197(9) Uani 0.777(7) 1 d P B 1
H15A H 0.3267 -0.0385 0.3355 0.024 Uiso 0.777(7) 1 calc PR B 1
C15B C 0.0710(13) 0.1581(9) 0.2853(6) 0.023(4) Uani 0.223(7) 1 d PU B 2
H15B H 0.0859 0.2422 0.3000 0.027 Uiso 0.223(7) 1 calc PR B 2
S2B S 0.2729(13) 0.1842(9) 0.0296(6) 0.055(4) Uani 0.107(4) 1 d PR A 2
C16A C -0.2159(5) 0.0473(4) 0.2140(3) 0.0311(11) Uani 0.777(7) 1 d P B 1
H16A H -0.2754 0.0701 0.2624 0.047 Uiso 0.777(7) 1 calc PR B 1
H16B H -0.2825 -0.0249 0.1682 0.047 Uiso 0.777(7) 1 calc PR B 1
H16C H -0.1910 0.1126 0.1888 0.047 Uiso 0.777(7) 1 calc PR B 1
C16B C 0.004(2) -0.2156(13) 0.2417(11) 0.038(4) Uani 0.223(7) 1 d P B 2
H16D H -0.0631 -0.2402 0.2822 0.058 Uiso 0.223(7) 1 calc PR B 2
H16E H 0.1102 -0.2321 0.2525 0.058 Uiso 0.223(7) 1 calc PR B 2
H16F H -0.0490 -0.2604 0.1806 0.058 Uiso 0.223(7) 1 calc PR B 2
C17 C 0.5080(3) 0.6211(2) 0.39981(17) 0.0139(5) Uani 1 1 d . . .
C18 C 0.5214(3) 0.6556(2) 0.31762(17) 0.0149(5) Uani 1 1 d . . .
C19 C 0.5793(3) 0.5871(3) 0.24819(18) 0.0201(6) Uani 1 1 d . . .
H19 H 0.6125 0.5186 0.2533 0.024 Uiso 1 1 calc R . .
C20 C 0.5896(3) 0.6174(3) 0.17067(19) 0.0227(6) Uani 1 1 d . . .
C21 C 0.5380(3) 0.7168(3) 0.1643(2) 0.0240(6) Uani 1 1 d . . .
H21 H 0.5420 0.7378 0.1118 0.029 Uiso 1 1 calc R . .
C22 C 0.4808(4) 0.7859(3) 0.2333(2) 0.0276(7) Uani 1 1 d . . .
H22 H 0.4466 0.8539 0.2279 0.033 Uiso 1 1 calc R . .
C23 C 0.4731(3) 0.7564(3) 0.3108(2) 0.0218(6) Uani 1 1 d . . .
H23 H 0.4353 0.8045 0.3584 0.026 Uiso 1 1 calc R . .
C24 C 0.6590(5) 0.5454(4) 0.0975(2) 0.0395(9) Uani 1 1 d . . .
H24A H 0.6416 0.5709 0.0453 0.059 Uiso 1 1 calc R . .
H24B H 0.6053 0.4603 0.0826 0.059 Uiso 1 1 calc R . .
H24C H 0.7755 0.5580 0.1168 0.059 Uiso 1 1 calc R . .
C25 C 1.0795(4) 0.2277(3) 0.5414(2) 0.0302(7) Uani 1 1 d . . .
H25A H 1.1446 0.3090 0.5738 0.045 Uiso 1 1 calc R . .
H25B H 1.1093 0.2011 0.4830 0.045 Uiso 1 1 calc R . .
H25C H 1.0998 0.1736 0.5743 0.045 Uiso 1 1 calc R . .
C26 C 0.7852(5) 0.0720(3) 0.4701(3) 0.0429(9) Uani 1 1 d . . .
H26A H 0.6668 0.0562 0.4581 0.064 Uiso 1 1 calc R . .
H26B H 0.8166 0.0237 0.5056 0.064 Uiso 1 1 calc R . .
H26C H 0.8255 0.0511 0.4143 0.064 Uiso 1 1 calc R . .
C27 C 0.4017(6) 0.0594(4) 0.1201(3) 0.0455(11) Uani 0.893(4) 1 d P A 1
H27A H 0.4170 -0.0170 0.0840 0.068 Uiso 0.893(4) 1 calc PR A 1
H27B H 0.3227 0.0444 0.1581 0.068 Uiso 0.893(4) 1 calc PR A 1
H27C H 0.5053 0.1090 0.1569 0.068 Uiso 0.893(4) 1 calc PR A 1
C28A C 0.3191(6) 0.2592(6) 0.1356(4) 0.098(5) Uani 0.893(4) 1 d P A 1
H28A H 0.2800 0.3162 0.1113 0.147 Uiso 0.893(4) 1 calc PR A 1
H28B H 0.4272 0.2977 0.1714 0.147 Uiso 0.893(4) 1 calc PR A 1
H28C H 0.2446 0.2335 0.1726 0.147 Uiso 0.893(4) 1 calc PR A 1
C28B C 0.3191(6) 0.2592(6) 0.1356(4) 0.05(2) Uani 0.107(4) 1 d P A 2
H28D H 0.3938 0.3369 0.1449 0.078 Uiso 0.107(4) 1 calc PR A 2
H28E H 0.3707 0.2139 0.1669 0.078 Uiso 0.107(4) 1 calc PR A 2
H28F H 0.2201 0.2715 0.1583 0.078 Uiso 0.107(4) 1 calc PR A 2
C29 C 0.155(5) 0.067(4) 0.024(3) 0.060(12) Uani 0.107(4) 1 d P A 2
H29A H 0.1215 0.0169 -0.0382 0.090 Uiso 0.107(4) 1 calc PR A 2
H29B H 0.0599 0.0845 0.0484 0.090 Uiso 0.107(4) 1 calc PR A 2
H29C H 0.2087 0.0251 0.0572 0.090 Uiso 0.107(4) 1 calc PR A 2
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'
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'
H H 0.0000 0.0000 '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 O7 152.31(7) . . ?
O5 Y1 O6 113.27(7) . 2_666 ?
O7 Y1 O6 79.67(7) . 2_666 ?
O5 Y1 O8 78.11(8) . . ?
O7 Y1 O8 81.47(8) . . ?
O6 Y1 O8 77.11(8) 2_666 . ?
O5 Y1 O2 89.00(7) . . ?
O7 Y1 O2 90.08(7) . . ?
O6 Y1 O2 149.29(7) 2_666 . ?
O8 Y1 O2 130.23(7) . . ?
O5 Y1 O4 74.86(7) . . ?
O7 Y1 O4 132.71(7) . . ?
O6 Y1 O4 79.43(7) 2_666 . ?
O8 Y1 O4 133.14(7) . . ?
O2 Y1 O4 86.90(7) . . ?
O5 Y1 O1 83.69(7) . . ?
O7 Y1 O1 73.43(7) . . ?
O6 Y1 O1 144.56(7) 2_666 . ?
O8 Y1 O1 76.46(7) . . ?
O2 Y1 O1 54.27(7) . . ?
O4 Y1 O1 135.99(6) . . ?
O5 Y1 O3 127.14(7) . . ?
O7 Y1 O3 79.36(7) . . ?
O6 Y1 O3 72.85(8) 2_666 . ?
O8 Y1 O3 146.70(7) . . ?
O2 Y1 O3 76.84(7) . . ?
O4 Y1 O3 54.02(7) . . ?
O1 Y1 O3 122.72(7) . . ?
O5 Y1 C1 85.82(8) . . ?
O7 Y1 C1 81.00(7) . . ?
O6 Y1 C1 160.32(7) 2_666 . ?
O8 Y1 C1 103.62(8) . . ?
O2 Y1 C1 26.88(7) . . ?
O4 Y1 C1 111.67(7) . . ?
O1 Y1 C1 27.39(7) . . ?
O3 Y1 C1 99.96(8) . . ?
O5 Y1 C9 101.50(8) . . ?
O7 Y1 C9 105.72(8) . . ?
O6 Y1 C9 73.76(8) 2_666 . ?
O8 Y1 C9 148.01(8) . . ?
O2 Y1 C9 81.48(8) . . ?
O4 Y1 C9 27.29(8) . . ?
O1 Y1 C9 135.52(7) . . ?
O3 Y1 C9 26.74(8) . . ?
C1 Y1 C9 108.28(8) . . ?
O5 Y1 Y1 45.62(5) . 2_666 ?
O7 Y1 Y1 138.04(5) . 2_666 ?
O6 Y1 Y1 67.67(5) 2_666 2_666 ?
O8 Y1 Y1 66.49(6) . 2_666 ?
O2 Y1 Y1 131.17(5) . 2_666 ?
O4 Y1 Y1 67.18(5) . 2_666 ?
O1 Y1 Y1 120.84(5) . 2_666 ?
O3 Y1 Y1 113.21(5) . 2_666 ?
C1 Y1 Y1 131.09(6) . 2_666 ?
C9 Y1 Y1 90.11(6) . 2_666 ?
O7 S1 C26 104.20(15) . . ?
O7 S1 C25 104.07(13) . . ?
C26 S1 C25 99.38(18) . . ?
C1 O1 Y1 91.12(15) . . ?
O2 C1 O1 120.2(2) . . ?
O2 C1 C2 120.1(2) . . ?
O1 C1 C2 119.7(2) . . ?
O2 C1 Y1 58.76(13) . . ?
O1 C1 Y1 61.49(13) . . ?
C2 C1 Y1 177.45(17) . . ?
C1 O2 Y1 94.36(16) . . ?
C3 C2 C7 120.4(3) . . ?
C3 C2 C1 119.7(2) . . ?
C7 C2 C1 119.8(3) . . ?
O9 S2A C28A 107.3(2) . . ?
O9 S2A C27 106.1(2) . . ?
C28A S2A C27 94.9(2) . . ?
C9 O3 Y1 91.88(17) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C9 O4 Y1 93.35(16) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C8 121.5(3) . . ?
C3 C4 C8 120.7(3) . . ?
C17 O5 Y1 175.09(17) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C17 O6 Y1 125.82(17) . 2_666 ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
S1 O7 Y1 131.52(11) . . ?
C6 C7 C2 119.3(3) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
Y1 O8 H2O 126(2) . . ?
Y1 O8 H1O 127(2) . . ?
H2O O8 H1O 107(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 . . ?
O3 C9 O4 120.7(3) . . ?
O3 C9 C10A 116.5(3) . . ?
O4 C9 C10A 122.8(3) . . ?
O3 C9 C10B 132.4(7) . . ?
O4 C9 C10B 106.4(7) . . ?
O3 C9 Y1 61.37(15) . . ?
O4 C9 Y1 59.36(14) . . ?
C10A C9 Y1 176.5(3) . . ?
C10B C9 Y1 165.0(7) . . ?
C15A C10A C11A 118.5(5) . . ?
C15A C10A C9 121.8(4) . . ?
C11A C10A C9 119.6(4) . . ?
C15B C10B C11B 120.7(16) . . ?
C15B C10B C9 126.4(13) . . ?
C11B C10B C9 112.4(14) . . ?
C12A C11A C10A 122.9(5) . . ?
C12A C11A H11A 118.5 . . ?
C10A C11A H11A 118.5 . . ?
C10B C11B C12B 121.3(18) . . ?
C10B C11B H11B 119.4 . . ?
C12B C11B H11B 119.4 . . ?
C11A C12A C13A 116.6(4) . . ?
C11A C12A C16A 121.7(6) . . ?
C13A C12A C16A 121.6(6) . . ?
C13B C12B C11B 114.9(18) . . ?
C13B C12B C16B 123(2) . . ?
C11B C12B C16B 122(2) . . ?
C14A C13A C12A 121.8(5) . . ?
C14A C13A H13A 119.1 . . ?
C12A C13A H13A 119.1 . . ?
C12B C13B C14B 125(2) . . ?
C12B C13B H13B 117.4 . . ?
C14B C13B H13B 117.4 . . ?
C15A C14A C13A 119.9(4) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15B C14B C13B 113.5(16) . . ?
C15B C14B H14B 123.2 . . ?
C13B C14B H14B 123.2 . . ?
C14A C15A C10A 120.2(5) . . ?
C14A C15A H15A 119.9 . . ?
C10A C15A H15A 119.9 . . ?
C10B C15B C14B 123.8(15) . . ?
C10B C15B H15B 118.1 . . ?
C14B C15B H15B 118.1 . . ?
C29 S2B O9 116.1(19) . . ?
C12B C16B H16D 109.5 . . ?
C12B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C12B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O6 C17 O5 123.2(2) . . ?
O6 C17 C18 118.1(2) . . ?
O5 C17 C18 118.7(2) . . ?
C19 C18 C23 119.8(2) . . ?
C19 C18 C17 120.7(2) . . ?
C23 C18 C17 119.5(2) . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 C24 121.2(3) . . ?
C19 C20 C24 120.5(3) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.3(3) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
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 . . ?
S2A C27 H27A 109.5 . . ?
S2A C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2A C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2A C28A H28A 109.5 . . ?
S2A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
S2A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
S2B C29 H29A 109.5 . . ?
S2B C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S2B C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 2.2471(19) . ?
Y1 O7 2.2942(19) . ?
Y1 O6 2.3283(19) 2_666 ?
Y1 O8 2.345(2) . ?
Y1 O2 2.3809(19) . ?
Y1 O4 2.396(2) . ?
Y1 O1 2.4404(19) . ?
Y1 O3 2.441(2) . ?
Y1 C1 2.777(3) . ?
Y1 C9 2.779(3) . ?
Y1 Y1 4.6037(15) 2_666 ?
S1 O7 1.517(2) . ?
S1 C26 1.780(4) . ?
S1 C25 1.783(3) . ?
O1 C1 1.278(3) . ?
C1 O2 1.259(3) . ?
C1 C2 1.499(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.394(4) . ?
S2A O9 1.475(3) . ?
S2A C28A 1.741(8) . ?
S2A C27 1.790(5) . ?
O3 C9 1.251(3) . ?
C3 C4 1.402(4) . ?
C3 H3 0.9500 . ?
O4 C9 1.277(3) . ?
C4 C5 1.393(5) . ?
C4 C8 1.505(5) . ?
O5 C17 1.265(3) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
O6 C17 1.254(3) . ?
O6 Y1 2.3283(19) 2_666 ?
C6 C7 1.386(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O8 H2O 0.85(4) . ?
O8 H1O 0.80(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 S2B 1.743(11) . ?
C9 C10A 1.480(6) . ?
C9 C10B 1.567(18) . ?
C10A C15A 1.396(7) . ?
C10A C11A 1.396(6) . ?
C10B C15B 1.32(2) . ?
C10B C11B 1.37(2) . ?
C11A C12A 1.386(7) . ?
C11A H11A 0.9500 . ?
C11B C12B 1.44(2) . ?
C11B H11B 0.9500 . ?
C12A C13A 1.400(7) . ?
C12A C16A 1.504(6) . ?
C12B C13B 1.38(3) . ?
C12B C16B 1.46(3) . ?
C13A C14A 1.392(7) . ?
C13A H13A 0.9500 . ?
C13B C14B 1.43(3) . ?
C13B H13B 0.9500 . ?
C14A C15A 1.378(6) . ?
C14A H14A 0.9500 . ?
C14B C15B 1.42(2) . ?
C14B H14B 0.9500 . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
S2B C29 1.52(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 C18 1.503(3) . ?
C18 C19 1.390(4) . ?
C18 C23 1.392(4) . ?
C19 C20 1.402(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 C24 1.506(4) . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(4) . ?
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 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O8 H2O O4 0.85(4) 1.93(4) 2.754(3) 163(3) 2_666
O8 H1O O1 0.80(4) 1.99(4) 2.792(3) 173(3) 2_766
C8 H8B O9 0.98 2.56 3.502(5) 161.1 .
C21 H21 O9 0.95 2.44 3.380(4) 168.8 2_665
