#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203031.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_7203031
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         'C56 H70 O18 S4 Y2'
_chemical_formula_sum            'C56 H70 O18 S4 Y2'
_chemical_formula_weight         1337.18
_chemical_name_common            {[Y(4-MeBA)3(DMSO)(H2O)].DMSO}2
_chemical_name_systematic
;
?
;
_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                99.577(2)
_cell_angle_beta                 106.649(3)
_cell_angle_gamma                102.216(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5475(4)
_cell_length_b                   13.4364(8)
_cell_length_c                   14.1992(8)
_cell_measurement_temperature    123(2)
_cell_volume                     1481.45(14)
_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(2)
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12131
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                5098
_reflns_number_total             6806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708589c.txt
_cod_data_source_block           6
_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_database_code               7203031
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 1.18403(4) 1.06946(3) 0.41792(3) 0.00906(10) Uani 1 1 d . . .
S1 S 1.27441(11) 0.88480(7) 0.25697(7) 0.0140(2) Uani 1 1 d . . .
O2 O 0.9282(3) 1.12158(19) 0.38002(19) 0.0139(5) Uani 1 1 d . . .
C1 C 0.9153(4) 1.1189(3) 0.2881(3) 0.0123(7) Uani 1 1 d . . .
H2O H 1.228(5) 0.925(3) 0.544(3) 0.018(13) Uiso 1 1 d . . .
S2 S 1.04599(12) 0.39862(9) 0.12645(8) 0.0239(2) Uani 1 1 d . . .
O1 O 1.0329(3) 1.10206(19) 0.25557(19) 0.0140(5) Uani 1 1 d . . .
C2 C 0.7578(4) 1.1326(3) 0.2183(3) 0.0135(8) Uani 1 1 d . . .
H1O H 1.334(8) 0.917(5) 0.502(5) 0.08(2) Uiso 1 1 d . . .
O3 O 1.3365(3) 1.24206(19) 0.4251(2) 0.0166(6) Uani 1 1 d . . .
C3 C 0.7374(5) 1.1270(3) 0.1165(3) 0.0201(9) Uani 1 1 d . . .
H3 H 0.8273 1.1189 0.0918 0.024 Uiso 1 1 calc R . .
O4 O 1.4873(3) 1.15256(19) 0.51107(19) 0.0132(5) Uani 1 1 d . . .
C4 C 0.5873(5) 1.1332(3) 0.0516(3) 0.0247(9) Uani 1 1 d . . .
H4 H 0.5755 1.1291 -0.0177 0.030 Uiso 1 1 calc R . .
O5 O 0.9812(3) 0.91139(19) 0.32447(19) 0.0141(6) Uani 1 1 d . . .
C5 C 0.4531(5) 1.1453(3) 0.0844(3) 0.0193(9) Uani 1 1 d . . .
O6 O 0.8445(3) 0.87403(19) 0.43169(18) 0.0148(6) Uani 1 1 d . . .
C6 C 0.4751(5) 1.1546(3) 0.1867(3) 0.0184(8) Uani 1 1 d . . .
H6 H 0.3865 1.1654 0.2116 0.022 Uiso 1 1 calc R . .
O7 O 1.3256(3) 0.99510(19) 0.32355(18) 0.0142(6) Uani 1 1 d . . .
C7 C 0.6264(4) 1.1482(3) 0.2529(3) 0.0175(8) Uani 1 1 d . . .
H7 H 0.6399 1.1546 0.3226 0.021 Uiso 1 1 calc R . .
O8 O 1.2675(4) 0.9483(2) 0.5089(2) 0.0155(6) Uani 1 1 d . . .
C8 C 0.2883(5) 1.1483(3) 0.0115(3) 0.0295(11) Uani 1 1 d . . .
H8A H 0.2674 1.1029 -0.0550 0.044 Uiso 1 1 calc R . .
H8B H 0.2948 1.2205 0.0052 0.044 Uiso 1 1 calc R . .
H8C H 0.1954 1.1236 0.0367 0.044 Uiso 1 1 calc R . .
O9 O 1.0094(4) 0.3409(2) 0.0190(2) 0.0339(8) Uani 1 1 d . . .
C9 C 1.4770(4) 1.2356(3) 0.4819(3) 0.0116(7) Uani 1 1 d . . .
C10 C 1.6291(4) 1.3291(3) 0.5170(3) 0.0121(8) Uani 1 1 d . . .
C11 C 1.6167(5) 1.4191(3) 0.4832(3) 0.0180(8) Uani 1 1 d . . .
H11 H 1.5144 1.4197 0.4343 0.022 Uiso 1 1 calc R . .
C12 C 1.7530(5) 1.5081(3) 0.5204(3) 0.0190(8) Uani 1 1 d . . .
H12 H 1.7430 1.5692 0.4964 0.023 Uiso 1 1 calc R . .
C13 C 1.9040(4) 1.5100(3) 0.5921(3) 0.0154(8) Uani 1 1 d . . .
C14 C 1.9154(5) 1.4183(3) 0.6233(3) 0.0175(8) Uani 1 1 d . . .
H14 H 2.0186 1.4171 0.6710 0.021 Uiso 1 1 calc R . .
C15 C 1.7805(4) 1.3288(3) 0.5869(3) 0.0144(8) Uani 1 1 d . . .
H15 H 1.7913 1.2672 0.6096 0.017 Uiso 1 1 calc R . .
C16 C 2.0502(4) 1.6083(3) 0.6345(3) 0.0194(9) Uani 1 1 d . . .
H16A H 2.1575 1.5891 0.6532 0.029 Uiso 1 1 calc R . .
H16B H 2.0400 1.6504 0.6947 0.029 Uiso 1 1 calc R . .
H16C H 2.0481 1.6491 0.5833 0.029 Uiso 1 1 calc R . .
C17 C 0.8817(4) 0.8498(3) 0.3527(3) 0.0115(7) Uani 1 1 d . . .
C18 C 0.8009(4) 0.7405(3) 0.2874(3) 0.0112(7) Uani 1 1 d . . .
C19 C 0.8333(4) 0.7105(3) 0.1982(3) 0.0145(8) Uani 1 1 d . . .
H19 H 0.9023 0.7609 0.1768 0.017 Uiso 1 1 calc R . .
C20 C 0.7669(4) 0.6085(3) 0.1400(3) 0.0166(8) Uani 1 1 d . . .
H20 H 0.7900 0.5898 0.0788 0.020 Uiso 1 1 calc R . .
C21 C 0.6667(4) 0.5330(3) 0.1701(3) 0.0179(8) Uani 1 1 d . . .
C22 C 0.6325(4) 0.5634(3) 0.2596(3) 0.0189(9) Uani 1 1 d . . .
H22 H 0.5625 0.5131 0.2807 0.023 Uiso 1 1 calc R . .
C23 C 0.6987(4) 0.6650(3) 0.3176(3) 0.0152(8) Uani 1 1 d . . .
H23 H 0.6750 0.6840 0.3784 0.018 Uiso 1 1 calc R . .
C24 C 0.5968(5) 0.4209(3) 0.1074(3) 0.0241(9) Uani 1 1 d . . .
H24A H 0.4776 0.4088 0.0667 0.036 Uiso 1 1 calc R . .
H24B H 0.6051 0.3729 0.1524 0.036 Uiso 1 1 calc R . .
H24C H 0.6626 0.4083 0.0625 0.036 Uiso 1 1 calc R . .
C25 C 1.1686(5) 0.8972(3) 0.1333(3) 0.0193(9) Uani 1 1 d . . .
H25A H 1.0572 0.9075 0.1297 0.029 Uiso 1 1 calc R . .
H25B H 1.1539 0.8332 0.0831 0.029 Uiso 1 1 calc R . .
H25C H 1.2367 0.9576 0.1190 0.029 Uiso 1 1 calc R . .
C26 C 1.4677(5) 0.8672(3) 0.2424(3) 0.0204(9) Uani 1 1 d . . .
H26A H 1.5408 0.8589 0.3061 0.031 Uiso 1 1 calc R . .
H26B H 1.5258 0.9286 0.2245 0.031 Uiso 1 1 calc R . .
H26C H 1.4428 0.8043 0.1885 0.031 Uiso 1 1 calc R . .
C27 C 1.1959(5) 0.3458(3) 0.2048(3) 0.0269(10) Uani 1 1 d . . .
H27A H 1.1396 0.2742 0.2046 0.040 Uiso 1 1 calc R . .
H27B H 1.2402 0.3896 0.2742 0.040 Uiso 1 1 calc R . .
H27C H 1.2897 0.3447 0.1783 0.040 Uiso 1 1 calc R . .
C28 C 1.1853(5) 0.5245(3) 0.1433(3) 0.0270(10) Uani 1 1 d . . .
H28A H 1.1229 0.5659 0.1042 0.040 Uiso 1 1 calc R . .
H28B H 1.2798 0.5158 0.1196 0.040 Uiso 1 1 calc R . .
H28C H 1.2298 0.5609 0.2153 0.040 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'
Y Y -2.7962 3.5667 '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 Y1 O7 150.40(9) 2_776 . ?
O6 Y1 O5 111.99(9) 2_776 . ?
O7 Y1 O5 78.37(8) . . ?
O6 Y1 O8 76.60(10) 2_776 . ?
O7 Y1 O8 79.21(10) . . ?
O5 Y1 O8 76.91(9) . . ?
O6 Y1 O3 90.60(9) 2_776 . ?
O7 Y1 O3 92.07(9) . . ?
O5 Y1 O3 149.54(9) . . ?
O8 Y1 O3 130.10(9) . . ?
O6 Y1 O2 74.54(8) 2_776 . ?
O7 Y1 O2 134.95(9) . . ?
O5 Y1 O2 77.99(8) . . ?
O8 Y1 O2 130.64(10) . . ?
O3 Y1 O2 89.39(8) . . ?
O6 Y1 O4 83.51(8) 2_776 . ?
O7 Y1 O4 74.37(8) . . ?
O5 Y1 O4 144.76(8) . . ?
O8 Y1 O4 76.41(9) . . ?
O3 Y1 O4 54.11(8) . . ?
O2 Y1 O4 137.24(8) . . ?
O6 Y1 O1 126.49(8) 2_776 . ?
O7 Y1 O1 82.66(8) . . ?
O5 Y1 O1 73.89(8) . . ?
O8 Y1 O1 148.13(9) . . ?
O3 Y1 O1 76.24(8) . . ?
O2 Y1 O1 54.09(8) . . ?
O4 Y1 O1 123.24(8) . . ?
O6 Y1 C9 86.71(10) 2_776 . ?
O7 Y1 C9 82.46(9) . . ?
O5 Y1 C9 160.46(9) . . ?
O8 Y1 C9 103.27(10) . . ?
O3 Y1 C9 27.07(9) . . ?
O2 Y1 C9 113.99(9) . . ?
O4 Y1 C9 27.04(9) . . ?
O1 Y1 C9 100.04(9) . . ?
O6 Y1 C1 101.02(10) 2_776 . ?
O7 Y1 C1 108.57(10) . . ?
O5 Y1 C1 72.70(9) . . ?
O8 Y1 C1 146.04(10) . . ?
O3 Y1 C1 83.42(9) . . ?
O2 Y1 C1 27.10(9) . . ?
O4 Y1 C1 137.46(9) . . ?
O1 Y1 C1 27.06(9) . . ?
C9 Y1 C1 110.46(10) . . ?
O6 Y1 Y1 46.85(6) 2_776 2_776 ?
O7 Y1 Y1 132.77(6) . 2_776 ?
O5 Y1 Y1 65.18(6) . 2_776 ?
O8 Y1 Y1 64.53(7) . 2_776 ?
O3 Y1 Y1 134.25(6) . 2_776 ?
O2 Y1 Y1 66.45(6) . 2_776 ?
O4 Y1 Y1 121.11(6) . 2_776 ?
O1 Y1 Y1 112.69(6) . 2_776 ?
C9 Y1 Y1 132.99(7) . 2_776 ?
C1 Y1 Y1 88.82(7) . 2_776 ?
O7 S1 C26 103.98(16) . . ?
O7 S1 C25 104.33(17) . . ?
C26 S1 C25 100.13(18) . . ?
C1 O2 Y1 94.4(2) . . ?
O1 C1 O2 120.3(3) . . ?
O1 C1 C2 120.4(3) . . ?
O2 C1 C2 119.3(3) . . ?
O1 C1 Y1 62.05(18) . . ?
O2 C1 Y1 58.48(17) . . ?
C2 C1 Y1 172.9(2) . . ?
O9 S2 C28 106.00(19) . . ?
O9 S2 C27 106.43(19) . . ?
C28 S2 C27 97.9(2) . . ?
C1 O1 Y1 90.9(2) . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C1 120.8(3) . . ?
C9 O3 Y1 94.5(2) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C9 O4 Y1 90.9(2) . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C17 O5 Y1 129.1(2) . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 C8 120.9(4) . . ?
C6 C5 C8 121.0(4) . . ?
C17 O6 Y1 172.1(2) . 2_776 ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
S1 O7 Y1 128.73(14) . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
Y1 O8 H2O 127(3) . . ?
Y1 O8 H1O 126(4) . . ?
H2O O8 H1O 106(5) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 O3 120.5(3) . . ?
O4 C9 C10 120.4(3) . . ?
O3 C9 C10 119.2(3) . . ?
O4 C9 Y1 62.01(18) . . ?
O3 C9 Y1 58.45(17) . . ?
C10 C9 Y1 176.9(2) . . ?
C11 C10 C15 119.2(3) . . ?
C11 C10 C9 119.7(3) . . ?
C15 C10 C9 121.0(3) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 C16 121.1(4) . . ?
C14 C13 C16 121.3(3) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 O6 124.5(3) . . ?
O5 C17 C18 117.5(3) . . ?
O6 C17 C18 118.0(3) . . ?
C19 C18 C23 118.5(3) . . ?
C19 C18 C17 120.5(3) . . ?
C23 C18 C17 120.9(3) . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 118.4(4) . . ?
C20 C21 C24 120.6(4) . . ?
C22 C21 C24 121.0(4) . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 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 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 O6 2.244(2) 2_776 ?
Y1 O7 2.292(2) . ?
Y1 O5 2.337(2) . ?
Y1 O8 2.343(3) . ?
Y1 O3 2.378(2) . ?
Y1 O2 2.379(2) . ?
Y1 O4 2.456(2) . ?
Y1 O1 2.458(2) . ?
Y1 C9 2.781(3) . ?
Y1 C1 2.783(4) . ?
Y1 Y1 4.6883(7) 2_776 ?
S1 O7 1.518(2) . ?
S1 C26 1.782(4) . ?
S1 C25 1.783(4) . ?
O2 C1 1.271(4) . ?
C1 O1 1.266(4) . ?
C1 C2 1.493(5) . ?
S2 O9 1.503(3) . ?
S2 C28 1.785(4) . ?
S2 C27 1.792(4) . ?
C2 C7 1.389(5) . ?
C2 C3 1.392(5) . ?
O3 C9 1.269(4) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
O4 C9 1.265(4) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
O5 C17 1.255(4) . ?
C5 C6 1.390(5) . ?
C5 C8 1.504(5) . ?
O6 C17 1.262(4) . ?
O6 Y1 2.244(2) 2_776 ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O8 H2O 0.76(4) . ?
O8 H1O 0.79(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.498(5) . ?
C10 C11 1.387(5) . ?
C10 C15 1.388(5) . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(5) . ?
C13 C16 1.507(5) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.498(5) . ?
C18 C19 1.385(5) . ?
C18 C23 1.400(5) . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(5) . ?
C21 C24 1.513(5) . ?
C22 C23 1.376(5) . ?
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 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 O2 0.76(4) 2.00(4) 2.740(4) 165(4) 2_776
O8 H1O O4 0.79(6) 1.99(6) 2.780(4) 177(6) 2_876
