#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:27:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180430 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/99/7209926.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_7209926
loop_
_publ_author_name
'Yamada, Manabu'
'Hamada, Fumio'
_publ_section_title
;
 Supramolecular assemblies with water-soluble p-sulfonatothiacalix[6]arene
 lanthanide complexes: one-dimensional ‘ladder-type’
 coordination polymers and one-dimensional hydrogen-bonded polymers
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5703
_journal_paper_doi               10.1039/c3ce40431e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C36 H74 Eu2 O56 S12'
_chemical_formula_sum            'C36 H74 Eu2 O56 S12'
_chemical_formula_weight         2091.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.6210(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.5737(6)
_cell_length_b                   12.2953(5)
_cell_length_c                   20.6509(8)
_cell_measurement_reflns_used    28960
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.10
_cell_volume                     3701.0(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35005
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     5
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0326P)²+6.1319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                7687
_reflns_number_total             8422
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3ce40431e.txt
_cod_data_source_block           TC6A-SO3Eu
_cod_original_cell_volume        3700.9(3)
_cod_database_code               7209926
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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
Eu1 Eu 0.332534(9) 0.263622(10) 0.852303(6) 0.01158(5) Uani 1.0 4 d .
S1 S 0.78446(4) 0.41362(5) 0.75928(3) 0.01079(12) Uani 1.0 4 d .
S2 S 0.61963(4) 0.06057(5) 0.59619(3) 0.01054(12) Uani 1.0 4 d .
S3 S 0.51459(4) 0.33970(5) 0.37057(3) 0.01147(12) Uani 1.0 4 d .
S4 S 0.97797(4) 0.16445(5) 0.64107(3) 0.01385(13) Uani 1.0 4 d .
S5 S 0.58325(4) -0.08670(5) 0.33834(3) 0.01164(12) Uani 1.0 4 d .
S6 S 0.17834(4) 0.23481(5) 0.39320(3) 0.01467(13) Uani 1.0 4 d .
O1 O 0.62981(13) 0.26768(14) 0.68089(10) 0.0144(4) Uani 1.0 4 d .
O2 O 0.55323(14) 0.26862(14) 0.52242(9) 0.0152(4) Uani 1.0 4 d .
O3 O 0.41302(12) 0.50926(14) 0.28850(9) 0.0143(4) Uani 1.0 4 d .
O4 O 0.98568(14) 0.24608(17) 0.59170(10) 0.0219(5) Uani 1.0 4 d .
O5 O 0.96981(14) 0.05385(17) 0.61308(11) 0.0238(5) Uani 1.0 4 d .
O6 O 1.05192(13) 0.17476(16) 0.70783(10) 0.0186(4) Uani 1.0 4 d .
O7 O 0.68148(13) -0.09401(16) 0.34738(10) 0.0175(4) Uani 1.0 4 d .
O8 O 0.52760(13) -0.05398(16) 0.26816(9) 0.0183(4) Uani 1.0 4 d .
O9 O 0.55045(14) -0.18369(15) 0.36222(10) 0.0180(4) Uani 1.0 4 d .
O10 O 0.11042(14) 0.18557(17) 0.33283(11) 0.0228(5) Uani 1.0 4 d .
O11 O 0.13580(14) 0.30679(17) 0.43055(10) 0.0209(4) Uani 1.0 4 d .
O12 O 0.24016(14) 0.15684(17) 0.43998(11) 0.0239(5) Uani 1.0 4 d .
O13 O 0.41713(15) 0.10565(17) 0.83914(11) 0.0177(4) Uani 1.0 4 d .
O14 O 0.42472(15) 0.31572(17) 0.78792(11) 0.0171(4) Uani 1.0 4 d .
O15 O 0.46994(16) 0.2465(2) 0.95270(11) 0.0269(5) Uani 1.0 4 d .
O16 O 0.24148(14) 0.18313(17) 0.74272(10) 0.0180(4) Uani 1.0 4 d .
O17 O 0.37281(16) 0.45345(18) 0.88076(12) 0.0238(5) Uani 1.0 4 d .
O18 O 0.20727(15) 0.37983(18) 0.78884(11) 0.0218(5) Uani 1.0 4 d .
O19 O 0.28115(14) 0.31542(18) 0.94550(10) 0.0187(4) Uani 1.0 4 d .
O20 O 0.25939(16) 0.11110(18) 0.88212(12) 0.0230(5) Uani 1.0 4 d .
O21 O 0.33983(16) 0.51958(18) 0.99367(11) 0.0210(5) Uani 1.0 4 d .
O22 O 0.38342(14) 0.49036(17) 0.70328(11) 0.0195(4) Uani 1.0 4 d .
O23 O 0.13020(16) 0.39209(17) 0.64658(11) 0.0222(5) Uani 1.0 4 d .
O24 O 0.4037(2) 0.39524(19) 0.58668(13) 0.0319(6) Uani 1.0 4 d .
O25 O 0.23692(17) 0.2979(2) 0.57679(13) 0.0281(5) Uani 1.0 4 d .
O26 O 0.3906(2) 0.52556(19) 0.47950(12) 0.0366(7) Uani 1.0 4 d .
O27A O 0.2468(3) 0.6353(3) 0.48961(15) 0.0257(7) Uiso 0.8000 4 d .
O27B O 0.2111(9) 0.6210(9) 0.4795(6) 0.022(3) Uiso 0.2000 4 d .
O28A O 0.0968(4) 0.5302(4) 0.4164(3) 0.0687(12) Uiso 0.8000 4 d .
O28B O 0.0806(12) 0.5164(14) 0.4534(9) 0.058(4) Uiso 0.2000 4 d .
C1 C 0.87395(17) 0.1911(2) 0.65417(12) 0.0120(5) Uani 1.0 4 d .
C2 C 0.86720(18) 0.2831(2) 0.69168(12) 0.0123(5) Uani 1.0 4 d .
C3 C 0.78548(18) 0.3064(2) 0.70131(12) 0.0116(5) Uani 1.0 4 d .
C4 C 0.70803(18) 0.24004(19) 0.67120(12) 0.0112(5) Uani 1.0 4 d .
C5 C 0.71587(17) 0.1479(2) 0.63304(12) 0.0110(5) Uani 1.0 4 d .
C6 C 0.79917(17) 0.1224(2) 0.62637(12) 0.0121(5) Uani 1.0 4 d .
C7 C 0.57583(17) 0.0212(2) 0.39283(12) 0.0111(5) Uani 1.0 4 d .
C8 C 0.59917(16) 0.0034(2) 0.46365(12) 0.0110(5) Uani 1.0 4 d .
C9 C 0.59230(17) 0.0875(2) 0.50645(12) 0.0105(5) Uani 1.0 4 d .
C10 C 0.56135(17) 0.1913(2) 0.47868(12) 0.0106(5) Uani 1.0 4 d .
C11 C 0.53962(16) 0.20800(19) 0.40709(12) 0.0102(5) Uani 1.0 4 d .
C12 C 0.54736(16) 0.1230(2) 0.36510(12) 0.0114(5) Uani 1.0 4 d .
C13 C 0.24864(17) 0.3189(2) 0.36265(12) 0.0118(5) Uani 1.0 4 d .
C14 C 0.34144(17) 0.2937(2) 0.37888(12) 0.0109(5) Uani 1.0 4 d .
C15 C 0.39555(17) 0.35882(19) 0.35355(12) 0.0099(5) Uani 1.0 4 d .
C16 C 0.35677(17) 0.45032(19) 0.31199(12) 0.0100(5) Uani 1.0 4 d .
C17 C 0.26415(17) 0.47496(19) 0.29702(12) 0.0105(5) Uani 1.0 4 d .
C18 C 0.20955(17) 0.4088(2) 0.32178(12) 0.0116(5) Uani 1.0 4 d .
H1 H 0.9175 0.3288 0.7102 0.0147 Uiso 1.0 4 calc R
H2 H 0.8049 0.0594 0.6033 0.0145 Uiso 1.0 4 calc R
H3 H 0.6194 -0.0648 0.4822 0.0132 Uiso 1.0 4 calc R
H4 H 0.5333 0.1347 0.3180 0.0137 Uiso 1.0 4 calc R
H5 H 0.3668 0.2338 0.4064 0.0130 Uiso 1.0 4 calc R
H6 H 0.1477 0.4245 0.3111 0.0139 Uiso 1.0 4 calc R
H7 H 0.5890 0.2252 0.6598 0.0173 Uiso 1.0 4 calc R
H8 H 0.5615 0.3287 0.5083 0.0182 Uiso 1.0 4 calc R
H9 H 0.3856 0.5630 0.2679 0.0172 Uiso 1.0 4 calc R
H10 H 0.4331 0.0988 0.8080 0.0278 Uiso 1.0 4 calc R
H11 H 0.4032 0.0527 0.8483 0.0285 Uiso 1.0 4 calc R
H12 H 0.4080 0.3674 0.7647 0.0243 Uiso 1.0 4 calc R
H13 H 0.4765 0.3121 0.8012 0.0213 Uiso 1.0 4 calc R
H14 H 0.5173 0.2303 0.9514 0.0169 Uiso 1.0 4 calc R
H15 H 0.4743 0.2544 0.9923 0.0453 Uiso 1.0 4 calc R
H16 H 0.2643 0.1586 0.7193 0.0199 Uiso 1.0 4 calc R
H17 H 0.1868 0.1768 0.7277 0.0297 Uiso 1.0 4 calc R
H18 H 0.4258 0.4665 0.8801 0.0269 Uiso 1.0 4 calc R
H19 H 0.3635 0.4844 0.9102 0.0405 Uiso 1.0 4 calc R
H20 H 0.2105 0.4356 0.8060 0.0412 Uiso 1.0 4 calc R
H21 H 0.1835 0.3784 0.7475 0.0415 Uiso 1.0 4 calc R
H22 H 0.2887 0.3695 0.9615 0.0249 Uiso 1.0 4 calc R
H23 H 0.2686 0.2700 0.9725 0.0340 Uiso 1.0 4 calc R
H24 H 0.2219 0.0741 0.8533 0.0313 Uiso 1.0 4 calc R
H25 H 0.2559 0.1070 0.9175 0.0550 Uiso 1.0 4 calc R
H26 H 0.3125 0.5609 1.0024 0.0429 Uiso 1.0 4 calc R
H27 H 0.3901 0.5063 1.0298 0.0679 Uiso 1.0 4 calc R
H28 H 0.4153 0.5374 0.7262 0.0573 Uiso 1.0 4 calc R
H29 H 0.4054 0.4659 0.6776 0.0291 Uiso 1.0 4 calc R
H30 H 0.1676 0.3715 0.6249 0.0564 Uiso 1.0 4 calc R
H31 H 0.0877 0.3434 0.6330 0.0574 Uiso 1.0 4 calc R
H32 H 0.3492 0.3635 0.5810 0.0476 Uiso 1.0 4 calc R
H33 H 0.4474 0.3584 0.6042 0.0590 Uiso 1.0 4 calc R
H34 H 0.2526 0.2372 0.5893 0.0595 Uiso 1.0 4 calc R
H35 H 0.2086 0.2995 0.5344 0.0560 Uiso 1.0 4 calc R
H36 H 0.4008 0.4838 0.5088 0.0365 Uiso 1.0 4 calc R
H37 H 0.3887 0.4891 0.4468 0.0504 Uiso 1.0 4 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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Eu Eu -0.158 3.668
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O13 Eu1 O14 72.01(8) yes . .
O13 Eu1 O15 70.85(8) yes . .
O13 Eu1 O16 74.28(7) yes . .
O13 Eu1 O17 133.93(8) yes . .
O13 Eu1 O18 141.97(8) yes . .
O13 Eu1 O19 130.43(8) yes . .
O13 Eu1 O20 74.09(9) yes . .
O14 Eu1 O15 88.64(8) yes . .
O14 Eu1 O16 81.76(8) yes . .
O14 Eu1 O17 73.74(9) yes . .
O14 Eu1 O18 93.98(8) yes . .
O14 Eu1 O19 144.51(8) yes . .
O14 Eu1 O20 142.99(9) yes . .
O15 Eu1 O16 145.11(8) yes . .
O15 Eu1 O17 78.50(8) yes . .
O15 Eu1 O18 145.79(8) yes . .
O15 Eu1 O19 77.31(8) yes . .
O15 Eu1 O20 93.98(8) yes . .
O16 Eu1 O17 129.38(7) yes . .
O16 Eu1 O18 68.71(7) yes . .
O16 Eu1 O19 127.14(8) yes . .
O16 Eu1 O20 75.16(8) yes . .
O17 Eu1 O18 69.63(7) yes . .
O17 Eu1 O19 71.60(9) yes . .
O17 Eu1 O20 142.89(10) yes . .
O18 Eu1 O19 81.05(8) yes . .
O18 Eu1 O20 103.81(8) yes . .
O19 Eu1 O20 71.29(9) yes . .
C3 S1 C17 103.43(12) yes . 3_666
C5 S2 C9 100.91(12) yes . .
C11 S3 C15 105.25(12) yes . .
O4 S4 O5 112.22(14) yes . .
O4 S4 O6 111.56(12) yes . .
O4 S4 C1 106.52(13) yes . .
O5 S4 O6 112.56(12) yes . .
O5 S4 C1 106.00(13) yes . .
O6 S4 C1 107.52(13) yes . .
O7 S5 O8 111.64(13) yes . .
O7 S5 O9 112.34(12) yes . .
O7 S5 C7 105.18(12) yes . .
O8 S5 O9 114.04(11) yes . .
O8 S5 C7 106.01(12) yes . .
O9 S5 C7 106.90(14) yes . .
O10 S6 O11 111.92(13) yes . .
O10 S6 O12 113.96(12) yes . .
O10 S6 C13 106.95(13) yes . .
O11 S6 O12 111.19(13) yes . .
O11 S6 C13 106.43(13) yes . .
O12 S6 C13 105.82(13) yes . .
S4 C1 C2 119.2(2) yes . .
S4 C1 C6 120.4(2) yes . .
C2 C1 C6 120.4(3) yes . .
C1 C2 C3 120.0(3) yes . .
S1 C3 C2 118.32(18) yes . .
S1 C3 C4 121.1(3) yes . .
C2 C3 C4 120.3(3) yes . .
O1 C4 C3 117.9(3) yes . .
O1 C4 C5 123.2(3) yes . .
C3 C4 C5 118.9(3) yes . .
S2 C5 C4 119.8(3) yes . .
S2 C5 C6 119.75(19) yes . .
C4 C5 C6 120.4(3) yes . .
C1 C6 C5 119.9(3) yes . .
S5 C7 C8 119.85(19) yes . .
S5 C7 C12 119.91(19) yes . .
C8 C7 C12 120.2(3) yes . .
C7 C8 C9 120.1(3) yes . .
S2 C9 C8 118.73(18) yes . .
S2 C9 C10 120.8(2) yes . .
C8 C9 C10 120.4(3) yes . .
O2 C10 C9 117.7(3) yes . .
O2 C10 C11 123.7(3) yes . .
C9 C10 C11 118.6(3) yes . .
S3 C11 C10 120.99(19) yes . .
S3 C11 C12 118.44(19) yes . .
C10 C11 C12 120.2(3) yes . .
C7 C12 C11 120.5(3) yes . .
S6 C13 C14 120.00(19) yes . .
S6 C13 C18 119.0(2) yes . .
C14 C13 C18 121.0(3) yes . .
C13 C14 C15 119.6(3) yes . .
S3 C15 C14 125.28(18) yes . .
S3 C15 C16 114.7(2) yes . .
C14 C15 C16 120.0(3) yes . .
O3 C16 C15 116.9(3) yes . .
O3 C16 C17 123.6(2) yes . .
C15 C16 C17 119.6(3) yes . .
S1 C17 C16 118.6(2) yes 3_666 .
S1 C17 C18 120.83(19) yes 3_666 .
C16 C17 C18 120.4(3) yes . .
C13 C18 C17 119.4(3) yes . .
C4 O1 H7 109.472 no . .
C10 O2 H8 109.483 no . .
C16 O3 H9 109.465 no . .
Eu1 O13 H10 122.013 no . .
Eu1 O13 H11 117.614 no . .
H10 O13 H11 109.315 no . .
Eu1 O14 H12 115.248 no . .
Eu1 O14 H13 124.212 no . .
H12 O14 H13 110.605 no . .
Eu1 O15 H14 124.150 no . .
Eu1 O15 H15 126.684 no . .
H14 O15 H15 109.139 no . .
Eu1 O16 H16 120.595 no . .
Eu1 O16 H17 126.534 no . .
H16 O16 H17 112.829 no . .
Eu1 O17 H18 110.364 no . .
Eu1 O17 H19 124.020 no . .
H18 O17 H19 111.851 no . .
Eu1 O18 H20 111.855 no . .
Eu1 O18 H21 123.263 no . .
H20 O18 H21 116.307 no . .
Eu1 O19 H22 123.603 no . .
Eu1 O19 H23 124.079 no . .
H22 O19 H23 109.477 no . .
Eu1 O20 H24 122.569 no . .
Eu1 O20 H25 120.459 no . .
H24 O20 H25 113.237 no . .
H26 O21 H27 110.000 no . .
H28 O22 H29 110.411 no . .
H30 O23 H31 101.709 no . .
H32 O24 H33 115.501 no . .
H34 O25 H35 110.500 no . .
H36 O26 H37 103.000 no . .
C1 C2 H1 120.018 no . .
C3 C2 H1 120.023 no . .
C1 C6 H2 120.039 no . .
C5 C6 H2 120.062 no . .
C7 C8 H3 119.971 no . .
C9 C8 H3 119.979 no . .
C7 C12 H4 119.749 no . .
C11 C12 H4 119.745 no . .
C13 C14 H5 120.205 no . .
C15 C14 H5 120.195 no . .
C13 C18 H6 120.299 no . .
C17 C18 H6 120.298 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Eu1 O13 2.415(3) yes .
Eu1 O14 2.363(3) yes .
Eu1 O15 2.408(2) yes .
Eu1 O16 2.4189(19) yes .
Eu1 O17 2.434(3) yes .
Eu1 O18 2.401(2) yes .
Eu1 O19 2.416(3) yes .
Eu1 O20 2.385(3) yes .
S1 C3 1.785(3) yes .
S1 C17 1.784(3) yes 3_666
S2 C5 1.782(3) yes .
S2 C9 1.780(3) yes .
S3 C11 1.771(3) yes .
S3 C15 1.777(3) yes .
S4 O4 1.465(3) yes .
S4 O5 1.466(3) yes .
S4 O6 1.4576(18) yes .
S4 C1 1.764(3) yes .
S5 O7 1.477(3) yes .
S5 O8 1.4590(18) yes .
S5 O9 1.450(3) yes .
S5 C7 1.770(3) yes .
S6 O10 1.453(2) yes .
S6 O11 1.475(3) yes .
S6 O12 1.457(2) yes .
S6 C13 1.776(3) yes .
O1 C4 1.346(4) yes .
O2 C10 1.348(4) yes .
O3 C16 1.352(4) yes .
C1 C2 1.396(4) yes .
C1 C6 1.389(4) yes .
C2 C3 1.385(5) yes .
C3 C4 1.406(4) yes .
C4 C5 1.409(4) yes .
C5 C6 1.388(4) yes .
C7 C8 1.394(4) yes .
C7 C12 1.383(4) yes .
C8 C9 1.388(4) yes .
C9 C10 1.413(4) yes .
C10 C11 1.411(4) yes .
C11 C12 1.390(4) yes .
C13 C14 1.399(4) yes .
C13 C18 1.393(4) yes .
C14 C15 1.391(4) yes .
C15 C16 1.415(4) yes .
C16 C17 1.398(4) yes .
C17 C18 1.398(4) yes .
O1 H7 0.820 no .
O2 H8 0.820 no .
O3 H9 0.820 no .
O13 H10 0.771 no .
O13 H11 0.732 no .
O14 H12 0.783 no .
O14 H13 0.756 no .
O15 H14 0.773 no .
O15 H15 0.803 no .
O16 H16 0.756 no .
O16 H17 0.800 no .
O17 H18 0.845 no .
O17 H19 0.772 no .
O18 H20 0.765 no .
O18 H21 0.803 no .
O19 H22 0.733 no .
O19 H23 0.858 no .
O20 H24 0.811 no .
O20 H25 0.754 no .
O21 H26 0.725 no .
O21 H27 0.885 no .
O22 H28 0.800 no .
O22 H29 0.786 no .
O23 H30 0.887 no .
O23 H31 0.863 no .
O24 H32 0.904 no .
O24 H33 0.792 no .
O25 H34 0.799 no .
O25 H35 0.831 no .
O26 H36 0.765 no .
O26 H37 0.802 no .
C2 H1 0.930 no .
C6 H2 0.930 no .
C8 H3 0.930 no .
C12 H4 0.930 no .
C14 H5 0.930 no .
C18 H6 0.930 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S1 O1 2.9824(18) no .
S1 O3 3.0321(19) no 3_666
S2 O1 3.062(2) no .
S2 O2 2.9705(18) no .
S3 O2 3.103(2) no .
S3 O3 2.7987(18) no .
O1 O2 3.063(3) no .
O1 O3 2.943(3) no 3_666
O1 C16 3.474(3) no 3_666
O1 C17 3.524(3) no 3_666
O2 C4 3.187(3) no .
O2 C5 3.124(3) no .
O2 C14 3.588(3) no .
O4 C2 3.249(4) no .
O4 C6 3.568(4) no .
O5 C6 2.892(4) no .
O6 C2 3.080(4) no .
O7 C8 3.318(4) no .
O7 C12 3.487(4) no .
O8 C12 2.899(4) no .
O9 C8 3.023(3) no .
O10 C18 3.196(4) no .
O11 C18 3.123(4) no .
O12 C14 2.883(4) no .
C1 C4 2.793(5) no .
C2 C5 2.788(4) no .
C3 C6 2.791(4) no .
C3 C18 3.540(4) no 3_666
C4 C17 3.563(4) no 3_666
C5 C10 3.291(3) no .
C6 C9 3.328(3) no .
C7 C10 2.801(4) no .
C8 C11 2.791(4) no .
C9 C12 2.786(4) no .
C10 C14 3.548(4) no .
C10 C15 3.590(3) no .
C11 C14 3.116(4) no .
C13 C16 2.789(4) no .
C14 C17 2.800(4) no .
C15 C18 2.804(4) no .
S1 S2 3.3561(8) no 2_656
S1 C14 3.441(3) no 4_555
S2 S1 3.3561(8) no 2_646
S2 O9 3.413(3) no 3_656
S2 C7 3.289(3) no 3_656
S2 C8 3.285(3) no 3_656
S3 O22 3.305(3) no 3_666
S3 O24 3.497(3) no 3_666
S3 O26 3.360(3) no 3_666
S5 O18 3.555(3) no 4_554
O1 O9 2.825(3) no 3_656
O1 O10 3.307(4) no 4_555
O1 C18 3.488(3) no 4_555
O2 O9 3.476(4) no 3_656
O2 O24 3.433(4) no .
O2 O26 2.682(3) no 3_666
O2 O27A 3.421(5) no 3_666
O3 O10 3.235(3) no 2_555
O3 O22 3.114(3) no 3_666
O3 O24 3.315(3) no 3_666
O3 C1 3.598(3) no 4_454
O3 C6 3.577(3) no 4_454
O4 O15 2.795(4) no 4_554
O4 O23 2.789(3) no 1_655
O4 O27B 3.324(12) no 3_666
O4 O28A 3.015(6) no 3_666
O4 O28B 3.128(17) no 3_666
O5 O10 3.530(4) no 3_656
O5 O17 2.707(4) no 2_646
O5 O21 2.735(3) no 4_554
O6 O16 2.783(3) no 1_655
O6 O18 3.487(3) no 1_655
O6 O22 2.867(3) no 2_646
O6 O23 3.363(4) no 1_655
O7 O16 2.770(4) no 3_656
O7 O17 3.301(3) no 4_554
O7 O18 2.983(3) no 4_554
O7 O21 3.286(3) no 4_554
O7 O25 2.992(3) no 3_656
O8 O13 2.720(4) no 3_656
O8 O14 3.585(3) no 3_656
O8 O18 3.429(3) no 4_554
O8 C18 3.531(3) no 2_545
O9 S2 3.413(3) no 3_656
O9 O1 2.825(3) no 3_656
O9 O2 3.476(4) no 3_656
O9 O24 2.803(3) no 3_656
O9 O25 3.404(4) no 3_656
O10 O1 3.307(4) no 4_454
O10 O3 3.235(3) no 2_545
O10 O5 3.530(4) no 3_656
O10 O14 2.708(3) no 4_454
O11 O13 3.434(3) no 4_454
O11 O15 2.854(4) no 4_454
O11 O25 2.874(3) no .
O11 O28A 2.807(6) no .
O11 O28B 2.808(18) no .
O12 O21 2.735(4) no 2_546
O12 O25 3.331(4) no .
O12 C8 3.255(3) no 3_656
O13 O8 2.720(4) no 3_656
O13 O11 3.434(3) no 4_555
O13 O23 2.771(3) no 2_546
O13 O28A 3.165(5) no 4_555
O13 O28B 3.173(16) no 4_555
O14 O8 3.585(3) no 3_656
O14 O10 2.708(3) no 4_555
O14 O22 2.700(3) no .
O15 O4 2.795(4) no 4_455
O15 O11 2.854(4) no 4_555
O16 O6 2.783(3) no 1_455
O16 O7 2.770(4) no 3_656
O16 O22 3.489(4) no 2_546
O16 O23 3.335(3) no .
O17 O5 2.707(4) no 2_656
O17 O7 3.301(3) no 4_455
O17 O21 2.684(4) no .
O18 S5 3.555(3) no 4_455
O18 O6 3.487(3) no 1_455
O18 O7 2.983(3) no 4_455
O18 O8 3.429(3) no 4_455
O18 O23 2.759(3) no .
O18 C12 3.383(4) no 4_455
O19 O21 2.736(3) no .
O19 O27A 2.702(4) no 2_546
O19 O27B 2.828(12) no 2_546
O19 C11 3.572(4) no 4_455
O19 C12 3.511(3) no 4_455
O20 O22 2.738(3) no 2_546
O20 O23 3.358(4) no 2_546
O20 O27A 2.701(5) no 2_546
O20 O27B 2.733(13) no 2_546
O21 O5 2.735(3) no 4_455
O21 O7 3.286(3) no 4_455
O21 O12 2.735(4) no 2_556
O21 O17 2.684(4) no .
O21 O19 2.736(3) no .
O21 C6 3.490(4) no 4_455
O21 C8 3.588(4) no 4_455
O22 S3 3.305(3) no 3_666
O22 O3 3.114(3) no 3_666
O22 O6 2.867(3) no 2_656
O22 O14 2.700(3) no .
O22 O16 3.489(4) no 2_556
O22 O20 2.738(3) no 2_556
O22 O24 2.793(4) no .
O23 O4 2.789(3) no 1_455
O23 O6 3.363(4) no 1_455
O23 O13 2.771(3) no 2_556
O23 O16 3.335(3) no .
O23 O18 2.759(3) no .
O23 O20 3.358(4) no 2_556
O23 O25 2.805(4) no .
O23 O28A 3.444(6) no 3_566
O23 O28B 3.396(16) no 3_566
O24 S3 3.497(3) no 3_666
O24 O2 3.433(4) no .
O24 O3 3.315(3) no 3_666
O24 O9 2.803(3) no 3_656
O24 O22 2.793(4) no .
O24 O25 2.801(5) no .
O24 O26 2.682(4) no .
O25 O7 2.992(3) no 3_656
O25 O9 3.404(4) no 3_656
O25 O11 2.874(3) no .
O25 O12 3.331(4) no .
O25 O23 2.805(4) no .
O25 O24 2.801(5) no .
O26 S3 3.360(3) no 3_666
O26 O2 2.682(3) no 3_666
O26 O24 2.682(4) no .
O26 O26 3.270(5) no 3_666
O26 O27A 2.685(5) no .
O26 O27B 3.032(15) no .
O26 C14 3.451(4) no .
O26 C15 3.334(4) no .
O26 C16 3.437(4) no .
O27A O2 3.421(5) no 3_666
O27A O19 2.702(4) no 2_556
O27A O20 2.701(5) no 2_556
O27A O26 2.685(5) no .
O27A O28A 2.632(6) no .
O27A C10 3.539(5) no 3_666
O27B O4 3.324(12) no 3_666
O27B O19 2.828(12) no 2_556
O27B O20 2.733(13) no 2_556
O27B O26 3.032(15) no .
O27B O28B 2.30(3) no .
O27B C1 3.484(11) no 3_666
O27B C2 3.512(12) no 3_666
O28A O4 3.015(6) no 3_666
O28A O11 2.807(6) no .
O28A O13 3.165(5) no 4_454
O28A O23 3.444(6) no 3_566
O28A O27A 2.632(6) no .
O28A C2 3.383(6) no 3_666
O28A C18 3.398(7) no .
O28B O4 3.128(17) no 3_666
O28B O11 2.808(18) no .
O28B O13 3.173(16) no 4_454
O28B O23 3.396(16) no 3_566
O28B O27B 2.30(3) no .
C1 O3 3.598(3) no 4_555
C1 O27B 3.484(11) no 3_666
C2 O27B 3.512(12) no 3_666
C2 O28A 3.383(6) no 3_666
C4 C17 3.592(4) no 4_555
C5 C17 3.539(4) no 4_555
C6 O3 3.577(3) no 4_555
C6 O21 3.490(4) no 4_554
C7 S2 3.289(3) no 3_656
C8 S2 3.285(3) no 3_656
C8 O12 3.255(3) no 3_656
C8 O21 3.588(4) no 4_554
C8 C9 3.438(4) no 3_656
C9 C8 3.438(4) no 3_656
C9 C9 3.525(4) no 3_656
C10 O27A 3.539(5) no 3_666
C11 O19 3.572(4) no 4_554
C12 O18 3.383(4) no 4_554
C12 O19 3.511(3) no 4_554
C14 S1 3.441(3) no 4_454
C14 O26 3.451(4) no .
C15 O26 3.334(4) no .
C16 O26 3.437(4) no .
C17 C4 3.592(4) no 4_454
C17 C5 3.539(4) no 4_454
C18 O1 3.488(3) no 4_454
C18 O8 3.531(3) no 2_555
C18 O28A 3.398(7) no .
S1 H1 2.8090 no .
S1 H6 2.8755 no 3_666
S1 H9 2.5226 no 3_666
S2 H2 2.8369 no .
S2 H3 2.8122 no .
S2 H7 2.5476 no .
S3 H4 2.7998 no .
S3 H5 2.9566 no .
S3 H8 2.6798 no .
S4 H1 2.8199 no .
S4 H2 2.8394 no .
S5 H3 2.8355 no .
S5 H4 2.8218 no .
S6 H5 2.8506 no .
S6 H6 2.8243 no .
O1 H8 3.4238 no .
O1 H9 2.3849 no 3_666
O2 H5 3.0743 no .
O2 H7 2.7442 no .
O3 H7 3.4390 no 3_666
O4 H1 3.1586 no .
O5 H2 2.5052 no .
O6 H1 2.8356 no .
O7 H3 3.2736 no .
O7 H4 3.5520 no .
O8 H4 2.5269 no .
O9 H3 2.7489 no .
O10 H6 3.0587 no .
O11 H6 2.9223 no .
O12 H5 2.4956 no .
O13 H12 3.5476 no .
O13 H13 2.9025 no .
O13 H14 2.7581 no .
O13 H15 3.4875 no .
O13 H16 2.8401 no .
O13 H24 3.1797 no .
O13 H25 3.4336 no .
O14 H10 2.6947 no .
O14 H11 3.5244 no .
O14 H14 3.3389 no .
O14 H16 3.0805 no .
O14 H18 2.6533 no .
O15 H10 3.3678 no .
O15 H11 3.1352 no .
O15 H13 3.2677 no .
O15 H18 3.0510 no .
O15 H19 3.3244 no .
O15 H22 3.2633 no .
O15 H23 3.3136 no .
O15 H25 3.5883 no .
O16 H10 2.9943 no .
O16 H11 3.1309 no .
O16 H12 3.3518 no .
O16 H20 3.4670 no .
O16 H21 2.5783 no .
O16 H24 2.7566 no .
O17 H12 2.8432 no .
O17 H13 3.1936 no .
O17 H14 3.5221 no .
O17 H15 3.3511 no .
O17 H20 2.4641 no .
O17 H21 3.3768 no .
O17 H22 2.6654 no .
O18 H12 3.3373 no .
O18 H16 3.3389 no .
O18 H17 2.7649 no .
O18 H18 3.4281 no .
O18 H19 3.0918 no .
O18 H22 3.3402 no .
O19 H15 2.9148 no .
O19 H18 3.5338 no .
O19 H19 2.6756 no .
O19 H20 3.0762 no .
O19 H24 3.4700 no .
O19 H25 2.6254 no .
O20 H10 3.5496 no .
O20 H11 2.6688 no .
O20 H16 3.4401 no .
O20 H17 3.0917 no .
O20 H22 3.5299 no .
O20 H23 2.6703 no .
C2 H2 3.2547 no .
C3 H6 3.5048 no 3_666
C3 H7 3.0412 no .
C3 H9 3.3578 no 3_666
C4 H1 3.2609 no .
C4 H2 3.2660 no .
C4 H8 3.5072 no .
C4 H9 3.2958 no 3_666
C5 H7 2.4253 no .
C6 H1 3.2537 no .
C8 H2 3.5422 no .
C8 H4 3.2454 no .
C9 H2 3.2277 no .
C9 H8 3.0062 no .
C10 H3 3.2697 no .
C10 H4 3.2658 no .
C10 H5 2.9143 no .
C11 H5 2.7050 no .
C11 H8 2.4871 no .
C12 H3 3.2449 no .
C12 H5 3.4897 no .
C14 H6 3.2679 no .
C14 H8 3.5529 no .
C15 H8 3.3489 no .
C15 H9 3.0436 no .
C16 H5 3.2715 no .
C16 H6 3.2652 no .
C17 H9 2.4314 no .
C18 H5 3.2664 no .
H1 H6 3.1794 no 3_666
H2 H3 3.4414 no .
H5 H8 3.2385 no .
H7 H8 3.2623 no .
H7 H9 2.9585 no 3_666
H10 H12 3.4074 no .
H10 H13 2.7239 no .
H10 H14 3.2186 no .
H10 H16 2.7238 no .
H11 H14 3.1294 no .
H11 H16 3.0684 no .
H11 H24 2.8743 no .
H11 H25 3.1725 no .
H12 H16 3.3169 no .
H12 H18 2.6025 no .
H12 H20 3.5679 no .
H12 H21 3.3889 no .
H13 H14 3.1063 no .
H13 H18 2.7914 no .
H14 H18 3.3393 no .
H15 H18 3.3918 no .
H15 H19 3.4340 no .
H15 H22 3.0765 no .
H15 H23 3.0883 no .
H16 H21 3.1202 no .
H16 H24 3.2350 no .
H17 H20 3.5295 no .
H17 H21 2.5152 no .
H17 H24 2.7612 no .
H18 H20 3.1800 no .
H18 H22 3.3669 no .
H19 H20 2.6565 no .
H19 H22 2.3142 no .
H19 H23 3.4828 no .
H20 H22 3.1158 no .
H22 H25 3.3421 no .
H23 H24 3.3352 no .
H23 H25 2.2769 no .
S1 H5 3.3790 no 4_555
S2 H3 3.4975 no 3_656
S3 H24 3.5329 no 4_554
S3 H25 3.5949 no 4_554
S3 H28 3.0004 no 3_666
S3 H29 3.0209 no 3_666
S3 H36 3.2159 no 3_666
S3 H37 3.4459 no .
S4 H15 3.2108 no 4_554
S4 H17 3.1154 no 1_655
S4 H18 2.9707 no 2_646
S4 H27 3.0579 no 4_554
S4 H28 3.0834 no 2_646
S4 H31 2.8262 no 1_655
S5 H7 3.1885 no 3_656
S5 H10 2.9465 no 3_656
S5 H16 3.1348 no 3_656
S5 H20 2.9595 no 4_554
S5 H34 3.0830 no 3_656
S6 H13 3.1009 no 4_454
S6 H14 3.1690 no 4_454
S6 H26 3.0046 no 2_546
S6 H27 3.5707 no 2_546
S6 H35 2.8959 no .
O1 H6 3.5162 no 4_555
O1 H33 2.9414 no .
O2 H33 2.9571 no .
O2 H36 3.4993 no .
O2 H36 3.2428 no 3_666
O2 H37 3.1131 no 3_666
O3 H28 2.8529 no 3_666
O3 H29 2.6808 no 3_666
O3 H33 2.9815 no 3_666
O3 H37 3.4307 no .
O4 H14 3.1189 no 4_554
O4 H15 1.9965 no 4_554
O4 H17 3.4974 no 1_655
O4 H22 3.5842 no 4_554
O4 H23 3.4156 no 4_554
O4 H27 3.4848 no 4_554
O4 H30 3.0831 no 1_655
O4 H31 1.9308 no 1_655
O5 H12 3.4439 no 2_646
O5 H13 3.4096 no 2_646
O5 H15 3.4500 no 4_554
O5 H18 1.9122 no 2_646
O5 H19 2.9275 no 2_646
O5 H22 3.5245 no 4_554
O5 H26 3.0452 no 4_554
O5 H27 1.8828 no 4_554
O5 H28 3.1744 no 2_646
O6 H4 3.3485 no 4_555
O6 H16 3.2376 no 1_655
O6 H17 1.9941 no 1_655
O6 H18 3.2283 no 2_646
O6 H21 3.1553 no 1_655
O6 H24 3.4589 no 1_655
O6 H28 2.1164 no 2_646
O6 H29 3.3954 no 2_646
O6 H31 2.7571 no 1_655
O7 H10 3.0750 no 3_656
O7 H16 2.0147 no 3_656
O7 H17 3.1442 no 3_656
O7 H19 2.9910 no 4_554
O7 H20 2.2362 no 4_554
O7 H21 3.3668 no 4_554
O7 H26 3.1582 no 4_554
O7 H34 2.2180 no 3_656
O7 H35 3.5114 no 3_656
O8 H1 3.2548 no 4_454
O8 H6 2.6555 no 2_545
O8 H7 3.4413 no 3_656
O8 H10 1.9577 no 3_656
O8 H11 2.9615 no 3_656
O8 H13 3.4731 no 3_656
O8 H16 3.4111 no 3_656
O8 H20 3.0456 no 4_554
O8 H21 3.3874 no 4_554
O9 H7 2.1180 no 3_656
O9 H32 2.7233 no 3_656
O9 H33 2.2540 no 3_656
O9 H34 2.9468 no 3_656
O10 H2 3.3648 no 3_656
O10 H9 2.5868 no 2_545
O10 H12 3.0363 no 4_454
O10 H13 1.9536 no 4_454
O10 H14 3.4161 no 4_454
O10 H26 3.5349 no 2_546
O10 H27 3.5948 no 2_546
O11 H10 3.4763 no 4_454
O11 H13 3.2802 no 4_454
O11 H14 2.0880 no 4_454
O11 H15 3.2835 no 4_454
O11 H26 3.3049 no 2_546
O11 H34 3.2536 no .
O11 H35 2.0442 no .
O12 H2 2.8134 no 3_656
O12 H3 2.4845 no 3_656
O12 H26 2.0421 no 2_546
O12 H27 2.9699 no 2_546
O12 H34 3.1783 no .
O12 H35 2.7914 no .
O13 H21 3.3900 no 2_546
O13 H30 3.3572 no 2_546
O13 H31 3.2810 no 2_546
O14 H28 2.9910 no .
O14 H29 2.8656 no .
O15 H35 3.5446 no 4_555
O16 H20 3.3706 no 2_546
O16 H28 3.2695 no 2_546
O16 H30 3.2611 no .
O16 H31 3.3060 no .
O16 H34 3.3009 no .
O17 H16 3.4760 no 2_556
O17 H17 3.4576 no 2_556
O17 H26 3.2549 no .
O17 H27 3.0629 no .
O17 H27 3.5339 no 3_667
O18 H4 2.9809 no 4_455
O18 H10 3.5992 no 2_556
O18 H11 3.4734 no 2_556
O18 H16 3.4677 no 2_556
O18 H30 3.2217 no .
O18 H31 3.1311 no .
O19 H2 3.5041 no 4_455
O19 H26 3.2129 no .
O19 H27 3.0558 no .
O20 H28 2.9899 no 2_546
O20 H29 3.0104 no 2_546
O20 H30 3.1796 no 2_546
O21 H2 2.6892 no 4_455
O21 H3 3.4033 no 4_455
O21 H18 3.1507 no .
O21 H19 1.9356 no .
O21 H22 2.0273 no .
O21 H23 3.2393 no .
O21 H34 3.2294 no 2_556
O21 H35 3.5270 no 2_556
O22 H9 3.4955 no 3_666
O22 H12 1.9236 no .
O22 H13 2.9880 no .
O22 H17 3.0952 no 2_556
O22 H18 3.4874 no .
O22 H24 1.9405 no 2_556
O22 H25 3.0291 no 2_556
O22 H30 3.4960 no .
O22 H32 2.8537 no .
O22 H33 3.0414 no .
O23 H10 2.9941 no 2_556
O23 H11 2.0540 no 2_556
O23 H16 3.5564 no .
O23 H17 3.0907 no .
O23 H20 3.1283 no .
O23 H21 1.9597 no .
O23 H24 3.2112 no 2_556
O23 H34 3.2008 no .
O23 H35 3.1858 no .
O24 H7 3.4512 no .
O24 H8 3.4830 no .
O24 H24 3.4497 no 2_556
O24 H25 3.5793 no 2_556
O24 H28 3.3196 no .
O24 H29 2.0598 no .
O24 H34 3.0669 no .
O24 H35 3.0774 no .
O24 H36 1.9307 no .
O24 H37 3.0415 no .
O25 H14 3.5056 no 4_454
O25 H16 3.3004 no .
O25 H26 3.2973 no 2_546
O25 H29 3.4110 no .
O25 H30 1.9306 no .
O25 H31 2.9938 no .
O25 H32 1.8988 no .
O25 H33 3.2116 no .
O26 H8 3.4905 no .
O26 H8 1.9237 no 3_666
O26 H32 3.1199 no .
O26 H33 3.1674 no .
O26 H36 3.1736 no 3_666
O26 H37 3.2370 no 3_666
O27A H8 3.0040 no 3_666
O27A H22 3.1633 no 2_556
O27A H23 1.8841 no 2_556
O27A H24 3.1951 no 2_556
O27A H25 1.9637 no 2_556
O27A H36 2.9510 no .
O27A H37 3.2047 no .
O27B H8 3.5157 no 3_666
O27B H15 3.5426 no 2_556
O27B H22 3.2882 no 2_556
O27B H23 2.0548 no 2_556
O27B H24 3.2868 no 2_556
O27B H25 2.0117 no 2_556
O27B H36 3.2678 no .
O27B H37 3.4709 no .
O28A H1 3.0782 no 3_666
O28A H6 2.8738 no .
O28A H10 3.1625 no 4_454
O28A H11 3.0193 no 4_454
O28A H14 3.5982 no 4_454
O28A H25 3.5188 no 2_556
O28A H31 3.1052 no 3_566
O28B H10 3.3817 no 4_454
O28B H11 2.9735 no 4_454
O28B H14 3.1852 no 4_454
O28B H15 3.3514 no 2_556
O28B H25 3.1705 no 2_556
O28B H31 3.1200 no 3_566
O28B H35 3.3961 no .
C1 H23 3.5590 no 4_554
C2 H4 3.1245 no 4_555
C6 H9 3.5746 no 4_555
C6 H22 3.3516 no 4_554
C6 H23 3.3188 no 4_554
C6 H26 3.4717 no 4_554
C6 H27 3.2370 no 4_554
C7 H20 3.2478 no 4_554
C7 H22 3.3905 no 4_554
C8 H22 3.3537 no 4_554
C8 H26 3.2301 no 4_554
C9 H3 3.3973 no 3_656
C9 H22 3.5347 no 4_554
C9 H23 3.5300 no 4_554
C10 H3 3.5486 no 3_656
C10 H23 3.3099 no 4_554
C11 H23 3.3502 no 4_554
C12 H1 3.1808 no 4_454
C12 H20 3.2638 no 4_554
C12 H22 3.5816 no 4_554
C13 H37 3.0799 no .
C14 H36 3.4301 no .
C14 H37 2.7485 no .
C15 H36 3.5294 no .
C15 H37 2.5364 no .
C16 H37 2.6934 no .
C17 H37 3.0228 no .
C18 H37 3.2177 no .
H1 O8 3.2548 no 4_555
H1 O28A 3.0782 no 3_666
H1 C12 3.1808 no 4_555
H1 H4 2.3623 no 4_555
H1 H31 3.5453 no 1_655
H2 O10 3.3648 no 3_656
H2 O12 2.8134 no 3_656
H2 O19 3.5041 no 4_554
H2 O21 2.6892 no 4_554
H2 H9 3.5193 no 4_555
H2 H22 2.9803 no 4_554
H2 H23 3.3086 no 4_554
H2 H26 2.5921 no 4_554
H2 H27 2.4774 no 4_554
H3 S2 3.4975 no 3_656
H3 O12 2.4845 no 3_656
H3 O21 3.4033 no 4_554
H3 C9 3.3973 no 3_656
H3 C10 3.5486 no 3_656
H3 H5 3.0497 no 3_656
H3 H26 2.8885 no 4_554
H3 H34 3.5676 no 3_656
H4 O6 3.3485 no 4_454
H4 O18 2.9809 no 4_554
H4 C2 3.1245 no 4_454
H4 H1 2.3623 no 4_454
H4 H20 2.9851 no 4_554
H4 H21 3.1659 no 4_554
H5 S1 3.3790 no 4_454
H5 H3 3.0497 no 3_656
H5 H37 3.2354 no .
H6 O1 3.5162 no 4_454
H6 O8 2.6555 no 2_555
H6 O28A 2.8738 no .
H6 H7 3.4601 no 4_454
H6 H10 3.3321 no 4_454
H7 S5 3.1885 no 3_656
H7 O8 3.4413 no 3_656
H7 O9 2.1180 no 3_656
H7 O24 3.4512 no .
H7 H6 3.4601 no 4_555
H7 H33 2.6604 no .
H8 O24 3.4830 no .
H8 O26 3.4905 no .
H8 O26 1.9237 no 3_666
H8 O27A 3.0040 no 3_666
H8 O27B 3.5157 no 3_666
H8 H33 3.1122 no .
H8 H36 3.1496 no .
H8 H36 2.4354 no 3_666
H8 H37 3.2155 no .
H8 H37 2.4443 no 3_666
H9 O10 2.5868 no 2_555
H9 O22 3.4955 no 3_666
H9 C6 3.5746 no 4_454
H9 H2 3.5193 no 4_454
H9 H13 3.3409 no 3_666
H9 H28 3.2996 no 3_666
H9 H29 3.0677 no 3_666
H9 H33 3.1363 no 3_666
H10 S5 2.9465 no 3_656
H10 O7 3.0750 no 3_656
H10 O8 1.9577 no 3_656
H10 O11 3.4763 no 4_555
H10 O18 3.5992 no 2_546
H10 O23 2.9941 no 2_546
H10 O28A 3.1625 no 4_555
H10 O28B 3.3817 no 4_555
H10 H6 3.3321 no 4_555
H10 H20 3.2965 no 2_546
H10 H21 3.2401 no 2_546
H10 H31 3.4251 no 2_546
H11 O8 2.9615 no 3_656
H11 O18 3.4734 no 2_546
H11 O23 2.0540 no 2_546
H11 O28A 3.0193 no 4_555
H11 O28B 2.9735 no 4_555
H11 H20 3.3741 no 2_546
H11 H21 2.9066 no 2_546
H11 H30 2.6294 no 2_546
H11 H31 2.5985 no 2_546
H12 O5 3.4439 no 2_656
H12 O10 3.0363 no 4_555
H12 O22 1.9236 no .
H12 H28 2.2539 no .
H12 H29 2.1583 no .
H12 H32 3.5762 no .
H12 H33 3.5801 no .
H13 S6 3.1009 no 4_555
H13 O5 3.4096 no 2_656
H13 O8 3.4731 no 3_656
H13 O10 1.9536 no 4_555
H13 O11 3.2802 no 4_555
H13 O22 2.9880 no .
H13 H9 3.3409 no 3_666
H13 H28 3.1530 no .
H13 H29 3.0543 no .
H14 S6 3.1690 no 4_555
H14 O4 3.1189 no 4_455
H14 O10 3.4161 no 4_555
H14 O11 2.0880 no 4_555
H14 O25 3.5056 no 4_555
H14 O28A 3.5982 no 4_555
H14 O28B 3.1852 no 4_555
H14 H26 3.5703 no 3_667
H14 H27 3.5103 no 3_667
H14 H35 2.8903 no 4_555
H15 S4 3.2108 no 4_455
H15 O4 1.9965 no 4_455
H15 O5 3.4500 no 4_455
H15 O11 3.2835 no 4_555
H15 O27B 3.5426 no 2_546
H15 O28B 3.3514 no 2_546
H15 H27 3.5534 no .
H15 H31 3.0644 no 4_555
H15 H35 3.5040 no 4_555
H16 S5 3.1348 no 3_656
H16 O6 3.2376 no 1_455
H16 O7 2.0147 no 3_656
H16 O8 3.4111 no 3_656
H16 O17 3.4760 no 2_546
H16 O18 3.4677 no 2_546
H16 O23 3.5564 no .
H16 O25 3.3004 no .
H16 H19 3.4561 no 2_546
H16 H20 2.8438 no 2_546
H16 H21 3.5513 no 2_546
H16 H30 3.2940 no .
H16 H31 3.5283 no .
H16 H34 2.7981 no .
H17 S4 3.1154 no 1_455
H17 O4 3.4974 no 1_455
H17 O6 1.9941 no 1_455
H17 O7 3.1442 no 3_656
H17 O17 3.4576 no 2_546
H17 O22 3.0952 no 2_546
H17 O23 3.0907 no .
H17 H18 3.4599 no 2_546
H17 H19 3.5692 no 2_546
H17 H20 3.5517 no 2_546
H17 H28 2.7278 no 2_546
H17 H30 3.1432 no .
H17 H31 2.8772 no .
H17 H34 3.4397 no .
H18 S4 2.9707 no 2_656
H18 O5 1.9122 no 2_656
H18 O6 3.2283 no 2_656
H18 O21 3.1507 no .
H18 O22 3.4874 no .
H18 H17 3.4599 no 2_556
H18 H27 3.3629 no .
H18 H27 2.8352 no 3_667
H18 H28 3.2449 no .
H19 O5 2.9275 no 2_656
H19 O7 2.9910 no 4_455
H19 O21 1.9356 no .
H19 H16 3.4561 no 2_556
H19 H17 3.5692 no 2_556
H19 H26 2.4915 no .
H19 H27 2.3720 no .
H19 H27 3.5946 no 3_667
H19 H34 3.5976 no 2_556
H20 S5 2.9595 no 4_455
H20 O7 2.2361 no 4_455
H20 O8 3.0456 no 4_455
H20 O16 3.3706 no 2_556
H20 O23 3.1283 no .
H20 C7 3.2478 no 4_455
H20 C12 3.2638 no 4_455
H20 H4 2.9851 no 4_455
H20 H10 3.2965 no 2_556
H20 H11 3.3741 no 2_556
H20 H16 2.8438 no 2_556
H20 H17 3.5517 no 2_556
H20 H31 3.5905 no .
H21 O6 3.1553 no 1_455
H21 O7 3.3668 no 4_455
H21 O8 3.3874 no 4_455
H21 O13 3.3900 no 2_556
H21 O23 1.9597 no .
H21 H4 3.1659 no 4_455
H21 H10 3.2401 no 2_556
H21 H11 2.9066 no 2_556
H21 H16 3.5513 no 2_556
H21 H30 2.4560 no .
H21 H31 2.3484 no .
H22 O4 3.5842 no 4_455
H22 O5 3.5245 no 4_455
H22 O21 2.0273 no .
H22 O27A 3.1633 no 2_546
H22 O27B 3.2882 no 2_546
H22 C6 3.3516 no 4_455
H22 C7 3.3905 no 4_455
H22 C8 3.3537 no 4_455
H22 C9 3.5347 no 4_455
H22 C12 3.5816 no 4_455
H22 H2 2.9803 no 4_455
H22 H26 2.4837 no .
H22 H27 2.3969 no .
H23 O4 3.4156 no 4_455
H23 O21 3.2393 no .
H23 O27A 1.8841 no 2_546
H23 O27B 2.0548 no 2_546
H23 C1 3.5590 no 4_455
H23 C6 3.3188 no 4_455
H23 C9 3.5300 no 4_455
H23 C10 3.3099 no 4_455
H23 C11 3.3502 no 4_455
H23 H2 3.3086 no 4_455
H23 H27 3.4414 no .
H24 S3 3.5329 no 4_455
H24 O6 3.4589 no 1_455
H24 O22 1.9405 no 2_546
H24 O23 3.2112 no 2_546
H24 O24 3.4497 no 2_546
H24 O27A 3.1951 no 2_546
H24 O27B 3.2868 no 2_546
H24 H28 2.2347 no 2_546
H24 H29 2.2833 no 2_546
H24 H30 2.9709 no 2_546
H24 H32 3.2898 no 2_546
H25 S3 3.5949 no 4_455
H25 O22 3.0291 no 2_546
H25 O24 3.5793 no 2_546
H25 O27A 1.9637 no 2_546
H25 O27B 2.0117 no 2_546
H25 O28A 3.5188 no 2_546
H25 O28B 3.1705 no 2_546
H25 H28 3.3279 no 2_546
H25 H29 3.1144 no 2_546
H25 H30 3.3633 no 2_546
H25 H32 3.4172 no 2_546
H26 S6 3.0046 no 2_556
H26 O5 3.0452 no 4_455
H26 O7 3.1582 no 4_455
H26 O10 3.5349 no 2_556
H26 O11 3.3049 no 2_556
H26 O12 2.0421 no 2_556
H26 O17 3.2549 no .
H26 O19 3.2129 no .
H26 O25 3.2973 no 2_556
H26 C6 3.4717 no 4_455
H26 C8 3.2301 no 4_455
H26 H2 2.5921 no 4_455
H26 H3 2.8885 no 4_455
H26 H14 3.5703 no 3_667
H26 H19 2.4915 no .
H26 H22 2.4837 no .
H26 H34 2.8211 no 2_556
H26 H35 3.0188 no 2_556
H27 S4 3.0579 no 4_455
H27 S6 3.5707 no 2_556
H27 O4 3.4848 no 4_455
H27 O5 1.8828 no 4_455
H27 O10 3.5948 no 2_556
H27 O12 2.9699 no 2_556
H27 O17 3.0629 no .
H27 O17 3.5339 no 3_667
H27 O19 3.0558 no .
H27 C6 3.2370 no 4_455
H27 H2 2.4774 no 4_455
H27 H14 3.5103 no 3_667
H27 H15 3.5534 no .
H27 H18 3.3629 no .
H27 H18 2.8352 no 3_667
H27 H19 2.3720 no .
H27 H19 3.5946 no 3_667
H27 H22 2.3969 no .
H27 H23 3.4414 no .
H28 S3 3.0004 no 3_666
H28 S4 3.0834 no 2_656
H28 O3 2.8529 no 3_666
H28 O5 3.1744 no 2_656
H28 O6 2.1164 no 2_656
H28 O14 2.9910 no .
H28 O16 3.2695 no 2_556
H28 O20 2.9899 no 2_556
H28 O24 3.3196 no .
H28 H9 3.2996 no 3_666
H28 H12 2.2539 no .
H28 H13 3.1530 no .
H28 H17 2.7278 no 2_556
H28 H18 3.2449 no .
H28 H24 2.2347 no 2_556
H28 H25 3.3279 no 2_556
H28 H32 3.5278 no .
H28 H33 3.5112 no .
H29 S3 3.0209 no 3_666
H29 O3 2.6808 no 3_666
H29 O6 3.3954 no 2_656
H29 O14 2.8656 no .
H29 O20 3.0104 no 2_556
H29 O24 2.0598 no .
H29 O25 3.4110 no .
H29 H9 3.0677 no 3_666
H29 H12 2.1583 no .
H29 H13 3.0543 no .
H29 H24 2.2833 no 2_556
H29 H25 3.1144 no 2_556
H29 H32 2.2579 no .
H29 H33 2.2740 no .
H29 H36 3.4685 no .
H30 O4 3.0831 no 1_455
H30 O13 3.3572 no 2_556
H30 O16 3.2611 no .
H30 O18 3.2217 no .
H30 O20 3.1796 no 2_556
H30 O22 3.4960 no .
H30 O25 1.9306 no .
H30 H11 2.6294 no 2_556
H30 H16 3.2940 no .
H30 H17 3.1432 no .
H30 H21 2.4560 no .
H30 H24 2.9709 no 2_556
H30 H25 3.3633 no 2_556
H30 H32 3.2607 no .
H30 H34 2.3882 no .
H30 H35 2.3513 no .
H31 S4 2.8262 no 1_455
H31 O4 1.9308 no 1_455
H31 O6 2.7571 no 1_455
H31 O13 3.2810 no 2_556
H31 O16 3.3060 no .
H31 O18 3.1311 no .
H31 O25 2.9938 no .
H31 O28A 3.1052 no 3_566
H31 O28B 3.1200 no 3_566
H31 H1 3.5453 no 1_455
H31 H10 3.4251 no 2_556
H31 H11 2.5985 no 2_556
H31 H15 3.0644 no 4_454
H31 H16 3.5283 no .
H31 H17 2.8772 no .
H31 H20 3.5905 no .
H31 H21 2.3484 no .
H31 H34 3.2781 no .
H31 H35 3.2694 no .
H32 O9 2.7233 no 3_656
H32 O22 2.8537 no .
H32 O25 1.8988 no .
H32 O26 3.1199 no .
H32 H12 3.5762 no .
H32 H24 3.2898 no 2_556
H32 H25 3.4172 no 2_556
H32 H28 3.5278 no .
H32 H29 2.2579 no .
H32 H30 3.2607 no .
H32 H34 2.2101 no .
H32 H35 2.2030 no .
H32 H36 2.4305 no .
H32 H37 3.4120 no .
H33 O1 2.9414 no .
H33 O2 2.9571 no .
H33 O3 2.9815 no 3_666
H33 O9 2.2540 no 3_656
H33 O22 3.0414 no .
H33 O25 3.2116 no .
H33 O26 3.1674 no .
H33 H7 2.6604 no .
H33 H8 3.1122 no .
H33 H9 3.1363 no 3_666
H33 H12 3.5801 no .
H33 H28 3.5112 no .
H33 H29 2.2740 no .
H33 H34 3.2966 no .
H33 H35 3.5581 no .
H33 H36 2.4046 no .
H33 H37 3.4473 no .
H34 S5 3.0830 no 3_656
H34 O7 2.2180 no 3_656
H34 O9 2.9468 no 3_656
H34 O11 3.2536 no .
H34 O12 3.1783 no .
H34 O16 3.3009 no .
H34 O21 3.2294 no 2_546
H34 O23 3.2008 no .
H34 O24 3.0669 no .
H34 H3 3.5676 no 3_656
H34 H16 2.7981 no .
H34 H17 3.4397 no .
H34 H19 3.5976 no 2_546
H34 H26 2.8211 no 2_546
H34 H30 2.3882 no .
H34 H31 3.2781 no .
H34 H32 2.2101 no .
H34 H33 3.2966 no .
H35 S6 2.8959 no .
H35 O7 3.5114 no 3_656
H35 O11 2.0442 no .
H35 O12 2.7914 no .
H35 O15 3.5446 no 4_454
H35 O21 3.5270 no 2_546
H35 O23 3.1858 no .
H35 O24 3.0774 no .
H35 O28B 3.3961 no .
H35 H14 2.8903 no 4_454
H35 H15 3.5040 no 4_454
H35 H26 3.0188 no 2_546
H35 H30 2.3513 no .
H35 H31 3.2694 no .
H35 H32 2.2030 no .
H35 H33 3.5581 no .
H36 S3 3.2159 no 3_666
H36 O2 3.4993 no .
H36 O2 3.2428 no 3_666
H36 O24 1.9307 no .
H36 O26 3.1736 no 3_666
H36 O27A 2.9510 no .
H36 O27B 3.2678 no .
H36 C14 3.4301 no .
H36 C15 3.5294 no .
H36 H8 3.1496 no .
H36 H8 2.4354 no 3_666
H36 H29 3.4685 no .
H36 H32 2.4305 no .
H36 H33 2.4046 no .
H36 H36 3.2595 no 3_666
H36 H37 3.0957 no 3_666
H37 S3 3.4459 no .
H37 O2 3.1131 no 3_666
H37 O3 3.4307 no .
H37 O24 3.0415 no .
H37 O26 3.2370 no 3_666
H37 O27A 3.2047 no .
H37 O27B 3.4709 no .
H37 C13 3.0799 no .
H37 C14 2.7485 no .
H37 C15 2.5364 no .
H37 C16 2.6934 no .
H37 C17 3.0228 no .
H37 C18 3.2177 no .
H37 H5 3.2354 no .
H37 H8 3.2155 no .
H37 H8 2.4443 no 3_666
H37 H32 3.4120 no .
H37 H33 3.4473 no .
H37 H36 3.0957 no 3_666
H37 H37 3.3987 no 3_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H7 S2 . 3.062(2) 0.820 2.548 121.9 no
O1 H7 O9 3_656 2.825(3) 0.820 2.118 144.3 no
O2 H8 S3 . 3.103(2) 0.820 2.680 113.8 no
O2 H8 O26 3_666 2.682(3) 0.820 1.924 153.4 no
O3 H9 S1 3_666 3.0321(19) 0.820 2.523 121.4 no
O3 H9 O1 3_666 2.943(3) 0.820 2.385 126.1 no
O13 H10 O8 3_656 2.720(4) 0.771 1.958 169.9 no
O13 H11 O23 2_546 2.771(3) 0.732 2.054 166.4 no
O14 H12 O22 . 2.700(3) 0.783 1.924 170.8 no
O14 H13 O10 4_555 2.708(3) 0.756 1.954 175.5 no
O15 H14 O11 4_555 2.854(4) 0.773 2.088 170.5 no
O15 H15 O4 4_455 2.795(4) 0.803 1.997 172.9 no
O16 H16 O7 3_656 2.770(4) 0.756 2.015 176.9 no
O16 H17 O6 1_455 2.783(3) 0.800 1.994 168.7 no
O17 H18 O5 2_656 2.707(4) 0.845 1.912 156.2 no
O17 H19 O21 . 2.684(4) 0.772 1.936 163.3 no
O18 H20 O7 4_455 2.983(3) 0.765 2.236 165.5 no
O18 H21 O23 . 2.759(3) 0.803 1.960 173.4 no
O19 H22 O21 . 2.736(3) 0.733 2.027 162.8 no
O19 H23 O27A 2_546 2.702(4) 0.858 1.884 159.0 no
O19 H23 O27B 2_546 2.828(12) 0.858 2.055 149.6 no
O20 H24 O22 2_546 2.738(3) 0.811 1.941 167.8 no
O20 H25 O27A 2_546 2.701(5) 0.754 1.964 165.8 no
O20 H25 O27B 2_546 2.733(13) 0.754 2.012 160.2 no
O21 H26 O12 2_556 2.735(4) 0.725 2.042 160.2 no
O21 H27 O5 4_455 2.735(3) 0.885 1.883 160.8 no
O22 H28 O6 2_656 2.867(3) 0.800 2.116 156.4 no
O22 H29 O24 . 2.793(4) 0.786 2.060 155.3 no
O23 H30 O25 . 2.805(4) 0.887 1.931 168.2 no
O23 H31 O4 1_455 2.789(3) 0.863 1.931 172.4 no
O24 H32 O25 . 2.801(5) 0.904 1.899 175.5 no
O24 H33 O9 3_656 2.803(3) 0.792 2.254 127.1 no
O25 H34 O7 3_656 2.992(3) 0.799 2.218 163.1 no
O25 H35 O11 . 2.874(3) 0.831 2.044 178.1 no
O26 H36 O24 . 2.682(4) 0.765 1.931 166.8 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 S1 C17 C16 100.31(19) no . 3_666 3_666
C3 S1 C17 C18 -84.20(19) no . 3_666 3_666
C17 S1 C3 C2 100.44(18) no 3_666 . .
C17 S1 C3 C4 -85.60(19) no 3_666 . .
C5 S2 C9 C8 116.76(19) no . . .
C5 S2 C9 C10 -65.3(2) no . . .
C9 S2 C5 C4 110.80(18) no . . .
C9 S2 C5 C6 -71.82(19) no . . .
C11 S3 C15 C14 13.2(3) no . . .
C11 S3 C15 C16 -168.34(15) no . . .
C15 S3 C11 C10 -85.81(19) no . . .
C15 S3 C11 C12 101.18(19) no . . .
O4 S4 C1 C2 -71.37(18) no . . .
O4 S4 C1 C6 107.40(18) no . . .
O5 S4 C1 C2 168.94(16) no . . .
O5 S4 C1 C6 -12.3(2) no . . .
O6 S4 C1 C2 48.3(2) no . . .
O6 S4 C1 C6 -132.89(17) no . . .
O7 S5 C7 C8 -79.8(2) no . . .
O7 S5 C7 C12 99.88(19) no . . .
O8 S5 C7 C8 161.82(18) no . . .
O8 S5 C7 C12 -18.5(3) no . . .
O9 S5 C7 C8 39.8(2) no . . .
O9 S5 C7 C12 -140.51(18) no . . .
O10 S6 C13 C14 -114.69(18) no . . .
O10 S6 C13 C18 64.4(2) no . . .
O11 S6 C13 C14 125.53(17) no . . .
O11 S6 C13 C18 -55.38(19) no . . .
O12 S6 C13 C14 7.2(2) no . . .
O12 S6 C13 C18 -173.75(17) no . . .
S4 C1 C2 C3 178.75(15) no . . .
S4 C1 C6 C5 -175.72(15) no . . .
C2 C1 C6 C5 3.0(4) no . . .
C6 C1 C2 C3 -0.0(4) no . . .
C1 C2 C3 S1 171.50(19) no . . .
C1 C2 C3 C4 -2.5(4) no . . .
S1 C3 C4 O1 7.6(3) no . . .
S1 C3 C4 C5 -171.85(15) no . . .
C2 C3 C4 O1 -178.5(2) no . . .
C2 C3 C4 C5 2.0(4) no . . .
O1 C4 C5 S2 -1.1(4) no . . .
O1 C4 C5 C6 -178.4(2) no . . .
C3 C4 C5 S2 178.41(18) no . . .
C3 C4 C5 C6 1.0(4) no . . .
S2 C5 C6 C1 179.09(15) no . . .
C4 C5 C6 C1 -3.5(4) no . . .
S5 C7 C8 C9 -179.15(16) no . . .
S5 C7 C12 C11 178.82(16) no . . .
C8 C7 C12 C11 -1.5(4) no . . .
C12 C7 C8 C9 1.2(4) no . . .
C7 C8 C9 S2 178.3(2) no . . .
C7 C8 C9 C10 0.3(4) no . . .
S2 C9 C10 O2 -0.1(4) no . . .
S2 C9 C10 C11 -179.28(16) no . . .
C8 C9 C10 O2 177.9(3) no . . .
C8 C9 C10 C11 -1.3(4) no . . .
O2 C10 C11 S3 9.0(4) no . . .
O2 C10 C11 C12 -178.1(3) no . . .
C9 C10 C11 S3 -171.9(2) no . . .
C9 C10 C11 C12 1.0(4) no . . .
S3 C11 C12 C7 173.46(16) no . . .
C10 C11 C12 C7 0.4(4) no . . .
S6 C13 C14 C15 178.70(15) no . . .
S6 C13 C18 C17 -179.48(15) no . . .
C14 C13 C18 C17 -0.4(4) no . . .
C18 C13 C14 C15 -0.4(4) no . . .
C13 C14 C15 S3 178.74(19) no . . .
C13 C14 C15 C16 0.4(4) no . . .
S3 C15 C16 O3 2.2(3) no . . .
S3 C15 C16 C17 -178.14(15) no . . .
C14 C15 C16 O3 -179.3(2) no . . .
C14 C15 C16 C17 0.4(4) no . . .
O3 C16 C17 S1 3.0(4) no . . 3_666
O3 C16 C17 C18 178.47(19) no . . .
C15 C16 C17 S1 -176.67(18) no . . 3_666
C15 C16 C17 C18 -1.2(4) no . . .
S1 C17 C18 C13 176.57(15) no 3_666 . .
C16 C17 C18 C13 1.2(4) no . . .
