#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:16:49 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/21/7122189.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_7122189
loop_
_publ_author_name
'Ling, Irene'
'Kumari, Harshita'
'Mirzamani, Marzieh'
'Sobolev, Alexandre N.'
'Garvey, Christopher J.'
'Atwood, Jerry L.'
'Raston, Colin L.'
_publ_section_title
;
 Phase dependent structural perturbation of a robust multicomponent
 assembled icosahedral array.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10824
_journal_page_last               10827
_journal_paper_doi               10.1039/c8cc05650a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C63 H101 N Na2 O64 S8 Y2'
_chemical_formula_weight         2376.73
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   47.5183(6)
_cell_length_b                   47.5183
_cell_length_c                   25.9584(2)
_cell_measurement_reflns_used    85635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.27
_cell_measurement_theta_min      3.21
_cell_volume                     50761.0(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0181637
_diffrn_orient_matrix_UB_12      0.0246396
_diffrn_orient_matrix_UB_13      -0.0433769
_diffrn_orient_matrix_UB_21      0.0327051
_diffrn_orient_matrix_UB_22      0.0068524
_diffrn_orient_matrix_UB_23      0.0230149
_diffrn_orient_matrix_UB_31      -0.0010334
_diffrn_orient_matrix_UB_32      -0.0273305
_diffrn_orient_matrix_UB_33      -0.0333514
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            352139
_diffrn_reflns_theta_full        67.39
_diffrn_reflns_theta_max         67.39
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    3.688
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             22068
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         20234
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0979
_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)+(0.1500P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2801
_refine_ls_wR_factor_ref         0.2900
_reflns_number_gt                16861
_reflns_number_total             20234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc05650a5.cif
_cod_data_source_block           cmpnd01
_cod_depositor_comments
'Adding full bibliography for 7122189--7122190.cif.'
_cod_original_cell_volume        50761.6(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7122189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.338234(13) 0.338145(13) 0.42451(2) 0.05900(19) Uani 1 1 d . . .
Y2 Y 0.238281(11) 0.321852(12) 0.25711(2) 0.04898(17) Uani 1 1 d . . .
O1 O 0.29432(10) 0.33030(10) 0.36929(19) 0.0653(11) Uani 1 1 d . . .
O2 O 0.24529(9) 0.30063(10) 0.33342(17) 0.0574(10) Uani 1 1 d . . .
O3 O 0.33963(10) 0.29906(10) 0.48081(18) 0.0633(11) Uani 1 1 d . . .
O4 O 0.31833(10) 0.25001(9) 0.51661(16) 0.0559(10) Uani 1 1 d . . .
N1 N 0.28853(11) 0.28277(11) 0.42494(19) 0.0517(11) Uani 1 1 d . . .
C1 C 0.28737(14) 0.25896(14) 0.4539(2) 0.0519(13) Uani 1 1 d . . .
C2 C 0.26114(14) 0.22818(13) 0.4546(2) 0.0492(12) Uani 1 1 d . . .
H2 H 0.2614 0.2116 0.4748 0.059 Uiso 1 1 calc R . .
C3 C 0.23420(14) 0.22167(14) 0.4252(2) 0.0485(12) Uani 1 1 d . . .
H3 H 0.2155 0.2006 0.4256 0.058 Uiso 1 1 calc R . .
C4 C 0.23468(13) 0.24568(14) 0.3957(2) 0.0500(12) Uani 1 1 d . . .
H4 H 0.2164 0.2417 0.3753 0.060 Uiso 1 1 calc R . .
C5 C 0.26278(14) 0.27632(14) 0.3962(2) 0.0521(13) Uani 1 1 d . . .
C6 C 0.26742(14) 0.30453(15) 0.3636(2) 0.0557(14) Uani 1 1 d . . .
C7 C 0.31718(14) 0.26984(13) 0.4865(2) 0.0510(12) Uani 1 1 d . . .
O10 O 0.14010(11) 0.15678(10) 0.40112(18) 0.0641(11) Uani 1 1 d . . .
H10 H 0.1440 0.1561 0.4329 0.096 Uiso 1 1 calc R . .
C10 C 0.13553(14) 0.19597(16) 0.4816(2) 0.0566(14) Uani 1 1 d . . .
H10A H 0.1263 0.2084 0.4981 0.068 Uiso 1 1 calc R . .
H10B H 0.1186 0.1727 0.4819 0.068 Uiso 1 1 calc R . .
C11 C 0.14726(13) 0.18707(13) 0.3886(2) 0.0514(13) Uani 1 1 d . . .
C12 C 0.14468(13) 0.20744(14) 0.4255(2) 0.0499(12) Uani 1 1 d . . .
C13 C 0.15107(12) 0.23790(14) 0.4110(2) 0.0501(12) Uani 1 1 d . . .
H13 H 0.1490 0.2516 0.4355 0.060 Uiso 1 1 calc R . .
C14 C 0.16047(13) 0.24867(12) 0.3612(2) 0.0514(13) Uani 1 1 d D . .
C15 C 0.16368(13) 0.22933(14) 0.3248(2) 0.0517(13) Uani 1 1 d . . .
H15 H 0.1700 0.2372 0.2907 0.062 Uiso 1 1 calc R . .
C16 C 0.15763(13) 0.19828(14) 0.3378(2) 0.0513(12) Uani 1 1 d . . .
S1 S 0.16737(4) 0.28761(4) 0.34433(6) 0.0588(4) Uani 1 1 d D . .
O11 O 0.18729(9) 0.29698(10) 0.29824(15) 0.0572(10) Uani 1 1 d D . .
O12 O 0.18409(12) 0.30905(11) 0.38746(17) 0.0727(12) Uani 1 1 d D . .
O13 O 0.13608(10) 0.28474(12) 0.33440(19) 0.0757(14) Uani 1 1 d D . .
O20 O 0.15197(10) 0.14649(11) 0.49703(17) 0.0615(10) Uani 1 1 d . . .
H20 H 0.1635 0.1398 0.4821 0.092 Uiso 0.50 1 calc PR A 1
C20 C 0.20638(15) 0.15315(15) 0.5553(2) 0.0569(14) Uani 1 1 d . . .
H20A H 0.1857 0.1322 0.5553 0.068 Uiso 1 1 calc R . .
H20B H 0.2166 0.1558 0.5895 0.068 Uiso 1 1 calc R . .
C21 C 0.17141(14) 0.17542(15) 0.5191(2) 0.0550(13) Uani 1 1 d . . .
C22 C 0.19902(14) 0.18036(14) 0.5474(2) 0.0539(13) Uani 1 1 d . . .
C23 C 0.21939(15) 0.21106(15) 0.5687(2) 0.0560(14) Uani 1 1 d . . .
H23 H 0.2377 0.2148 0.5887 0.067 Uiso 1 1 calc R . .
C24 C 0.21263(14) 0.23602(13) 0.5604(2) 0.0570(14) Uani 1 1 d D . .
C25 C 0.18583(14) 0.23080(15) 0.5334(2) 0.0558(14) Uani 1 1 d . . .
H25 H 0.1815 0.2481 0.5290 0.067 Uiso 1 1 calc R . .
C26 C 0.16483(14) 0.20061(15) 0.5123(2) 0.0537(13) Uani 1 1 d . . .
S2 S 0.23962(4) 0.27513(4) 0.58485(7) 0.0617(4) Uani 1 1 d D . .
O21 O 0.22656(11) 0.29569(11) 0.5708(2) 0.0795(14) Uani 1 1 d D I .
O22 O 0.27110(10) 0.28535(11) 0.56012(17) 0.0637(11) Uani 1 1 d D . .
O23 O 0.24189(12) 0.27208(12) 0.64038(16) 0.0752(13) Uani 1 1 d D . .
O30 O 0.18509(10) 0.12471(10) 0.45379(18) 0.0619(11) Uani 1 1 d . . .
H30 H 0.1772 0.1349 0.4693 0.093 Uiso 0.50 1 calc PR B 2
C30 C 0.22612(17) 0.12670(15) 0.3730(3) 0.0606(15) Uani 1 1 d . . .
H30A H 0.2409 0.1205 0.3561 0.073 Uiso 1 1 calc R . .
H30B H 0.2042 0.1072 0.3746 0.073 Uiso 1 1 calc R . .
C31 C 0.21706(14) 0.13849(13) 0.4649(2) 0.0522(13) Uani 1 1 d . . .
C32 C 0.23810(15) 0.13881(13) 0.4273(2) 0.0538(13) Uani 1 1 d . . .
C33 C 0.27098(14) 0.15220(12) 0.4384(2) 0.0513(13) Uani 1 1 d . . .
H33 H 0.2855 0.1524 0.4131 0.062 Uiso 1 1 calc R . .
C34 C 0.28245(12) 0.16527(12) 0.4870(2) 0.0497(12) Uani 1 1 d D . .
C35 C 0.26189(14) 0.16514(13) 0.5240(2) 0.0501(12) Uani 1 1 d . . .
H35 H 0.2703 0.1741 0.5570 0.060 Uiso 1 1 calc R . .
C36 C 0.22885(15) 0.15204(13) 0.5142(2) 0.0524(13) Uani 1 1 d . . .
S3 S 0.32449(3) 0.18341(3) 0.49738(6) 0.0537(3) Uani 1 1 d D . .
O31 O 0.33108(10) 0.20008(9) 0.54702(14) 0.0524(9) Uani 1 1 d D . .
O32 O 0.34046(11) 0.20559(11) 0.45486(16) 0.0718(12) Uani 1 1 d D . .
O33 O 0.33294(11) 0.15791(10) 0.49977(17) 0.0645(11) Uani 1 1 d D . .
O40 O 0.16749(12) 0.12791(13) 0.3536(2) 0.0725(12) Uani 1 1 d . . .
H40 H 0.1700 0.1255 0.3854 0.109 Uiso 1 1 calc R . .
C40 C 0.16310(15) 0.17773(15) 0.2988(3) 0.0584(14) Uani 1 1 d . . .
H40A H 0.1448 0.1551 0.3008 0.070 Uiso 1 1 calc R . .
H40B H 0.1630 0.1860 0.2638 0.070 Uiso 1 1 calc R . .
C41 C 0.19542(16) 0.15280(16) 0.3343(2) 0.0592(15) Uani 1 1 d . . .
C42 C 0.19448(16) 0.17759(16) 0.3065(2) 0.0585(14) Uani 1 1 d . . .
C43 C 0.22302(17) 0.20274(17) 0.2870(3) 0.0651(16) Uani 1 1 d . . .
H43 H 0.2228 0.2198 0.2683 0.078 Uiso 1 1 calc R . .
C44 C 0.25249(15) 0.20309(14) 0.2947(3) 0.0650(16) Uani 1 1 d D . .
C45 C 0.25291(18) 0.17817(16) 0.3214(3) 0.0655(16) Uani 1 1 d . . .
H45 H 0.2729 0.1785 0.3258 0.079 Uiso 1 1 calc R . .
C46 C 0.22471(16) 0.15277(15) 0.3418(2) 0.0578(14) Uani 1 1 d . . .
S4 S 0.28892(5) 0.23622(5) 0.27133(9) 0.0800(5) Uani 1 1 d D . .
O41 O 0.31485(13) 0.23054(15) 0.2858(3) 0.111(2) Uani 1 1 d D . .
O42 O 0.29196(12) 0.26548(11) 0.2950(2) 0.0780(13) Uani 1 1 d D . .
O43 O 0.28529(15) 0.23727(15) 0.2153(2) 0.0990(18) Uani 1 1 d D . .
O50 O 0.00563(14) 0.13381(15) 0.3641(2) 0.0868(15) Uani 1 1 d . . .
H50 H -0.0123 0.1189 0.3520 0.130 Uiso 1 1 calc R . .
C50 C 0.0711(2) 0.1641(3) 0.3347(4) 0.102(3) Uani 1 1 d . . .
H50A H 0.0622 0.1497 0.3651 0.122 Uiso 1 1 calc R . .
H50B H 0.0933 0.1818 0.3432 0.122 Uiso 1 1 calc R . .
C51 C 0.01638(18) 0.16167(19) 0.3349(3) 0.0719(18) Uani 1 1 d . . .
C52 C 0.04991(18) 0.1783(2) 0.3216(3) 0.077(2) Uani 1 1 d . . .
C53 C 0.06168(18) 0.2065(2) 0.2945(3) 0.081(2) Uani 1 1 d . . .
H53 H 0.0841 0.2184 0.2860 0.097 Uiso 1 1 calc R . .
C54 C 0.04140(17) 0.21794(16) 0.2795(3) 0.0754(19) Uani 1 1 d D . .
C55 C 0.00849(18) 0.20095(19) 0.2925(3) 0.078(2) Uani 1 1 d . . .
H55 H -0.0052 0.2091 0.2818 0.094 Uiso 1 1 calc R . .
C56 C -0.00437(17) 0.17279(19) 0.3202(3) 0.0703(18) Uani 1 1 d . . .
S5 S 0.05682(5) 0.25386(5) 0.24329(9) 0.0862(6) Uani 1 1 d D . .
O51 O 0.09084(13) 0.26524(17) 0.2330(3) 0.120(2) Uani 1 1 d D . .
O52 O 0.05289(13) 0.27713(13) 0.2742(2) 0.0904(16) Uani 1 1 d D . .
O53 O 0.03767(16) 0.24564(19) 0.1970(2) 0.140(3) Uani 1 1 d D . .
O60 O 0.0332(2) 0.0957(2) 0.3289(3) 0.130(3) Uani 1 1 d . . .
H60 H 0.0138 0.0827 0.3194 0.195 Uiso 1 1 calc R . .
C60 C 0.0259(4) 0.0579(3) 0.2381(7) 0.141(5) Uani 1 1 d . . .
H60A H 0.0358 0.0472 0.2186 0.169 Uiso 1 1 calc R . .
H60B H 0.0211 0.0487 0.2734 0.169 Uiso 1 1 calc R . .
C61 C 0.0522(3) 0.1119(3) 0.2858(5) 0.112(4) Uani 1 1 d . . .
C62 C 0.0496(3) 0.0940(3) 0.2409(5) 0.118(4) Uani 1 1 d . . .
C63 C 0.0709(3) 0.1114(3) 0.2004(5) 0.119(4) Uani 1 1 d . . .
H63 H 0.0708 0.1002 0.1701 0.142 Uiso 1 1 calc R . .
C64 C 0.09142(18) 0.1436(2) 0.2038(3) 0.090(2) Uani 1 1 d D C .
C65 C 0.0924(2) 0.1608(2) 0.2479(3) 0.084(2) Uani 1 1 d . . .
H65 H 0.1069 0.1836 0.2497 0.101 Uiso 1 1 calc R . .
C66 C 0.0723(2) 0.1448(3) 0.2885(4) 0.086(2) Uani 1 1 d . . .
S6 S 0.11938(7) 0.16336(7) 0.15336(10) 0.1073(8) Uani 1 1 d D . .
O61 O 0.1397(2) 0.19691(17) 0.1676(4) 0.126(2) Uiso 0.67 1 d PD C 1
O62 O 0.1009(2) 0.1584(3) 0.1068(3) 0.126(2) Uiso 0.67 1 d PD C 1
O63 O 0.1387(2) 0.1466(3) 0.1502(4) 0.126(2) Uiso 0.67 1 d PD C 1
O64 O 0.1091(4) 0.1406(3) 0.1102(4) 0.126(2) Uiso 0.33 1 d PD C 2
O65 O 0.1513(2) 0.1704(4) 0.1724(6) 0.126(2) Uiso 0.33 1 d PD C 2
O66 O 0.1185(4) 0.1925(3) 0.1410(6) 0.126(2) Uiso 0.33 1 d PD C 2
O70 O -0.02558(19) 0.05704(16) 0.2939(3) 0.116(2) Uani 1 1 d . . .
H70 H -0.0334 0.0688 0.3037 0.174 Uiso 0.50 1 calc PR D 1
C70 C -0.0867(3) 0.0433(2) 0.2500(4) 0.109(3) Uani 1 1 d . . .
H70A H -0.1077 0.0282 0.2333 0.131 Uiso 1 1 calc R . .
H70B H -0.0870 0.0350 0.2850 0.131 Uiso 1 1 calc R . .
C71 C -0.0308(4) 0.0511(3) 0.2414(6) 0.132(5) Uani 1 1 d . . .
C72 C -0.0592(4) 0.0437(3) 0.2192(5) 0.112(3) Uani 1 1 d . . .
C73 C -0.0623(4) 0.0377(3) 0.1678(5) 0.128(4) Uani 1 1 d . . .
H73 H -0.0817 0.0349 0.1523 0.154 Uiso 1 1 calc R . .
C74 C -0.0415(3) 0.0352(3) 0.1365(4) 0.141(5) Uani 1 1 d D E .
C75 C -0.0119(4) 0.0440(3) 0.1578(5) 0.138(5) Uani 1 1 d . . .
H75 H 0.0046 0.0455 0.1355 0.165 Uiso 1 1 calc R . .
C76 C -0.0035(4) 0.0515(3) 0.2138(6) 0.128(5) Uani 1 1 d . . .
S7 S -0.04747(12) 0.02463(14) 0.07117(15) 0.1683(17) Uani 1 1 d D . .
O71 O -0.0709(4) -0.0101(3) 0.0702(7) 0.187(4) Uiso 0.50 1 d PD E 1
O72 O -0.0148(3) 0.0339(5) 0.0519(6) 0.187(4) Uiso 0.50 1 d PD E 1
O73 O -0.0599(5) 0.0458(4) 0.0503(6) 0.187(4) Uiso 0.50 1 d PD E 1
O74 O -0.0819(3) 0.0142(5) 0.0604(6) 0.187(4) Uiso 0.50 1 d PD E 2
O75 O -0.0383(5) 0.0000(4) 0.0642(6) 0.187(4) Uiso 0.50 1 d PD E 2
O76 O -0.0252(4) 0.0563(3) 0.0447(6) 0.187(4) Uiso 0.50 1 d PD E 2
O80 O -0.04801(12) 0.09084(13) 0.32507(19) 0.0747(13) Uani 1 1 d . . .
H80 H -0.0415 0.0792 0.3103 0.112 Uiso 0.50 1 calc PR F 2
C80 C -0.03988(19) 0.15460(19) 0.3335(3) 0.079(2) Uani 1 1 d . . .
H80A H -0.0475 0.1704 0.3377 0.095 Uiso 1 1 calc R . .
H80B H -0.0427 0.1435 0.3670 0.095 Uiso 1 1 calc R . .
C81 C -0.06415(17) 0.09900(18) 0.2906(3) 0.0707(18) Uani 1 1 d . . .
C82 C -0.06103(17) 0.1295(2) 0.2937(3) 0.076(2) Uani 1 1 d . . .
C83 C -0.0793(2) 0.1356(3) 0.2571(4) 0.101(3) Uani 1 1 d . . .
H83 H -0.0783 0.1561 0.2569 0.121 Uiso 1 1 calc R . .
C84 C -0.0991(2) 0.1117(3) 0.2211(3) 0.106(3) Uani 1 1 d D G .
C85 C -0.1005(3) 0.0824(3) 0.2205(5) 0.110(3) Uani 1 1 d . . .
H85 H -0.1135 0.0666 0.1955 0.132 Uiso 1 1 calc R . .
C86 C -0.0840(2) 0.0758(2) 0.2542(3) 0.086(2) Uani 1 1 d . . .
S8 S -0.11997(11) 0.12170(11) 0.17502(17) 0.1677(17) Uani 1 1 d D . .
O81 O -0.1514(2) 0.0924(3) 0.1674(6) 0.155(3) Uiso 0.50 1 d PD G 1
O82 O -0.0999(3) 0.1313(4) 0.1284(4) 0.155(3) Uiso 0.50 1 d PD G 1
O83 O -0.1228(4) 0.1483(3) 0.1971(6) 0.155(3) Uiso 0.50 1 d PD G 1
O84 O -0.0962(3) 0.1515(3) 0.1501(5) 0.155(3) Uiso 0.50 1 d PD G 2
O85 O -0.1442(3) 0.1260(4) 0.2035(5) 0.155(3) Uiso 0.50 1 d PD G 2
O86 O -0.1352(4) 0.0940(3) 0.1394(5) 0.155(3) Uiso 0.50 1 d PD G 2
Na1 Na 0.14350(7) 0.30750(8) 0.24914(13) 0.0854(9) Uani 1 1 d . . .
Na2 Na 0.22159(11) 0.33611(10) 0.53685(18) 0.1043(12) Uani 0.92 1 d P . .
Na3 Na 0.0000 0.0000 0.0000 0.097(5) Uiso 0.50 6 d SP . .
O01W O 0.1400(2) 0.2544(2) 0.1866(3) 0.127(3) Uani 1 1 d . . .
H01A H 0.1376 0.2365 0.1980 0.190 Uiso 1 1 d . . .
H01B H 0.1413 0.2541 0.1540 0.190 Uiso 1 1 d . . .
O02W O 0.23583(18) 0.3260(2) 0.4554(4) 0.137(3) Uani 1 1 d . I .
H02A H 0.2192 0.3191 0.4361 0.205 Uiso 1 1 d . . .
H02B H 0.2501 0.3442 0.4431 0.205 Uiso 1 1 d . . .
O03W O 0.1341(2) 0.06487(18) 0.4269(3) 0.158(4) Uani 1 1 d . . .
H03A H 0.1500 0.0836 0.4340 0.237 Uiso 1 1 d . . .
H03B H 0.1359 0.0605 0.3958 0.237 Uiso 1 1 d . . .
O04W O 0.3842(2) 0.3372(2) 0.2613(4) 0.141(3) Uani 1 1 d . . .
H04A H 0.3756 0.3241 0.2864 0.212 Uiso 1 1 d . . .
H04B H 0.4031 0.3397 0.2576 0.212 Uiso 1 1 d . . .
O05W O -0.1178(3) -0.0397(3) 0.0352(5) 0.135(4) Uiso 0.67 1 d P . .
O06W O -0.0491(4) 0.2224(4) 0.1952(6) 0.151(5) Uiso 0.67 1 d P . .
O07W O 0.1010(3) 0.1081(3) 0.5423(5) 0.126(4) Uiso 0.67 1 d P H 1
O08W O 0.2811(3) 0.3764(3) 0.5367(5) 0.130(4) Uiso 0.67 1 d P I 1
O09W O 0.3710(5) 0.2648(5) 0.3996(7) 0.133(5) Uiso 0.50 1 d P J 1
O10W O 0.3977(5) 0.2034(5) 0.4152(7) 0.141(6) Uiso 0.50 1 d P . .
O11W O 0.30043(12) 0.33464(11) 0.4894(2) 0.0737(12) Uani 1 1 d . . .
H11A H 0.2919 0.3183 0.5095 0.088 Uiso 1 1 d . . .
H11B H 0.2956 0.3484 0.5010 0.088 Uiso 1 1 d . . .
O12W O 0.34251(13) 0.30252(14) 0.3617(2) 0.0832(14) Uani 1 1 d . . .
H12A H 0.3269 0.2916 0.3410 0.100 Uiso 1 1 d . . .
H12B H 0.3497 0.2902 0.3716 0.100 Uiso 1 1 d . . .
O13W O 0.33646(13) 0.38723(12) 0.4238(2) 0.0851(15) Uani 1 1 d . . .
H13A H 0.3201 0.3889 0.4149 0.102 Uiso 1 1 d . . .
H13B H 0.3497 0.4051 0.4382 0.102 Uiso 1 1 d . . .
O14W O 0.36947(16) 0.37006(15) 0.4966(3) 0.107(2) Uani 1 1 d . . .
H14A H 0.3620 0.3809 0.5114 0.128 Uiso 1 1 d . . .
H14B H 0.3867 0.3740 0.5126 0.128 Uiso 1 1 d . . .
O15W O 0.39285(14) 0.34837(18) 0.4232(3) 0.106(2) Uani 1 1 d . . .
H15A H 0.3998 0.3353 0.4293 0.127 Uiso 1 1 d . . .
H15B H 0.4094 0.3666 0.4161 0.127 Uiso 1 1 d . . .
O16W O 0.36463(14) 0.37014(14) 0.3501(3) 0.0936(17) Uani 1 1 d . . .
H16A H 0.3699 0.3897 0.3436 0.112 Uiso 1 1 d . . .
H16B H 0.3708 0.3632 0.3246 0.112 Uiso 1 1 d . . .
O17W O 0.3476(5) 0.2472(5) 0.3823(8) 0.149(6) Uiso 0.50 1 d P K 2
O18W O 0.0325(5) 0.1142(5) 0.0660(9) 0.161(7) Uiso 0.50 1 d P . .
O19W O 0.3661(5) 0.2398(5) 0.3039(8) 0.154(7) Uiso 0.50 1 d P . .
O20W O -0.0190(5) 0.1930(5) 0.1585(8) 0.154(7) Uiso 0.50 1 d P . .
O21W O 0.24131(10) 0.36553(10) 0.30281(17) 0.0567(9) Uani 1 1 d . . .
H21A H 0.2264 0.3699 0.3094 0.068 Uiso 1 1 d . . .
H21B H 0.2543 0.3722 0.3283 0.068 Uiso 1 1 d . . .
O22W O 0.20433(12) 0.27564(11) 0.2094(2) 0.0719(12) Uani 1 1 d . . .
H22A H 0.1845 0.2679 0.2008 0.086 Uiso 1 1 d . . .
H22B H 0.2117 0.2652 0.1931 0.086 Uiso 1 1 d . . .
O23W O 0.26539(12) 0.29360(12) 0.2344(2) 0.0725(13) Uani 1 1 d . . .
H23A H 0.2834 0.2963 0.2456 0.087 Uiso 1 1 d . . .
H23B H 0.2583 0.2785 0.2121 0.087 Uiso 1 1 d . . .
O24W O 0.29193(10) 0.35852(11) 0.28121(17) 0.0641(11) Uani 1 1 d . . .
H24A H 0.3055 0.3715 0.2593 0.077 Uiso 1 1 d . . .
H24B H 0.2983 0.3589 0.3120 0.077 Uiso 1 1 d . . .
O25W O 0.4416(5) 0.4122(5) 0.3995(8) 0.152(6) Uiso 0.50 1 d P . .
O26W O 0.3593(6) 0.2316(6) 0.2152(9) 0.178(8) Uiso 0.50 1 d P . .
O27W O 0.3066(5) 0.2006(5) 0.1630(8) 0.158(7) Uiso 0.50 1 d P . .
O28W O -0.1795(6) 0.0269(6) 0.1381(9) 0.177(8) Uiso 0.50 1 d P . .
O29W O -0.1434(6) 0.1562(6) 0.3019(9) 0.118(7) Uiso 0.33 1 d P . .
O30W O 0.2094(7) 0.3491(7) 0.6141(11) 0.136(8) Uiso 0.33 1 d P I .
O31W O 0.0511(9) 0.0460(9) 0.3637(13) 0.170(11) Uiso 0.33 1 d P . .
O32W O 0.3453(10) 0.1924(10) 0.3476(15) 0.186(13) Uiso 0.33 1 d P . .
O33W O -0.0246(8) 0.1336(8) 0.1740(12) 0.148(9) Uiso 0.33 1 d P . .
O34W O -0.0652(8) 0.1015(8) 0.0983(12) 0.154(10) Uiso 0.33 1 d P . .
O35W O 0.2350(4) 0.2437(4) 0.1578(6) 0.121(5) Uiso 0.50 1 d P L 1
O36W O 0.0791(6) 0.0982(6) 0.4178(10) 0.123(7) Uiso 0.33 1 d P M 1
O37W O 0.2142(8) 0.2842(8) 0.7302(13) 0.147(9) Uiso 0.33 1 d P N 1
O38W O 0.0559(8) 0.0932(8) 0.5122(12) 0.150(9) Uiso 0.33 1 d P O 1
O39W O 0.0742(8) 0.0547(8) 0.4538(13) 0.162(11) Uiso 0.33 1 d P P 2
O40W O 0.1102(4) 0.0887(4) 0.5506(7) 0.130(5) Uiso 0.50 1 d P Q 2
O41W O 0.2052(6) 0.2286(5) 0.1535(8) 0.158(7) Uiso 0.50 1 d P R 2
O42W O 0.2116(3) 0.2952(4) 0.7042(6) 0.102(4) Uiso 0.50 1 d P S 2
O43W O 0.2665(6) 0.3827(5) 0.5606(9) 0.108(6) Uiso 0.33 1 d P I 2
O44W O 0.0788(6) 0.1066(6) 0.4555(10) 0.121(7) Uiso 0.33 1 d P T 2
O45W O 0.0437(11) 0.0436(11) 0.5268(17) 0.215(17) Uiso 0.33 1 d P U 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
O13W Y1 O3 142.8(2) . .
O13W Y1 O15W 111.6(2) . .
O3 Y1 O15W 73.60(19) . .
O13W Y1 O16W 68.5(2) . .
O3 Y1 O16W 141.18(18) . .
O15W Y1 O16W 71.8(2) . .
O13W Y1 O14W 72.5(2) . .
O3 Y1 O14W 76.43(19) . .
O15W Y1 O14W 67.5(3) . .
O16W Y1 O14W 105.5(3) . .
O13W Y1 O1 72.13(17) . .
O3 Y1 O1 127.14(14) . .
O15W Y1 O1 142.5(2) . .
O16W Y1 O1 75.82(18) . .
O14W Y1 O1 141.13(19) . .
O13W Y1 O11W 71.44(19) . .
O3 Y1 O11W 80.09(17) . .
O15W Y1 O11W 136.1(2) . .
O16W Y1 O11W 138.25(18) . .
O14W Y1 O11W 72.7(2) . .
O1 Y1 O11W 81.18(17) . .
O13W Y1 O12W 137.3(2) . .
O3 Y1 O12W 79.92(18) . .
O15W Y1 O12W 70.8(2) . .
O16W Y1 O12W 72.6(2) . .
O14W Y1 O12W 136.3(2) . .
O1 Y1 O12W 81.96(18) . .
O11W Y1 O12W 137.80(17) . .
O13W Y1 N1 123.58(17) . .
O3 Y1 N1 63.86(14) . .
O15W Y1 N1 124.8(2) . .
O16W Y1 N1 126.2(2) . .
O14W Y1 N1 128.3(2) . .
O1 Y1 N1 63.29(14) . .
O11W Y1 N1 69.24(17) . .
O12W Y1 N1 68.60(17) . .
O4 Y2 O2 142.21(14) 9_554 .
O4 Y2 O22W 90.31(17) 9_554 .
O2 Y2 O22W 103.10(17) . .
O4 Y2 O21W 99.54(15) 9_554 .
O2 Y2 O21W 89.66(15) . .
O22W Y2 O21W 144.66(16) . .
O4 Y2 O24W 73.57(15) 9_554 .
O2 Y2 O24W 75.87(14) . .
O22W Y2 O24W 145.83(17) . .
O21W Y2 O24W 69.03(16) . .
O4 Y2 O23W 78.04(15) 9_554 .
O2 Y2 O23W 74.22(16) . .
O22W Y2 O23W 69.34(18) . .
O21W Y2 O23W 145.85(17) . .
O24W Y2 O23W 77.81(18) . .
O4 Y2 O11 143.33(14) 9_554 .
O2 Y2 O11 74.34(13) . .
O22W Y2 O11 73.37(16) . .
O21W Y2 O11 78.82(15) . .
O24W Y2 O11 135.77(16) . .
O23W Y2 O11 123.14(15) . .
O4 Y2 O31 74.47(13) 9_554 9_554
O2 Y2 O31 142.87(13) . 9_554
O22W Y2 O31 75.76(16) . 9_554
O21W Y2 O31 74.45(14) . 9_554
O24W Y2 O31 125.65(14) . 9_554
O23W Y2 O31 134.91(17) . 9_554
O11 Y2 O31 69.80(13) . 9_554
C6 O1 Y1 126.9(4) . .
C6 O2 Y2 139.9(4) . .
C7 O3 Y1 126.0(4) . .
C7 O4 Y2 139.4(4) . 5
C5 N1 C1 118.4(5) . .
C5 N1 Y1 121.0(4) . .
C1 N1 Y1 120.6(4) . .
N1 C1 C2 122.9(5) . .
N1 C1 C7 113.1(5) . .
C2 C1 C7 123.9(5) . .
C1 C2 C3 118.5(5) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 119.7(5) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 118.2(5) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
N1 C5 C4 122.3(5) . .
N1 C5 C6 113.6(5) . .
C4 C5 C6 124.0(5) . .
O2 C6 O1 125.9(5) . .
O2 C6 C5 118.9(5) . .
O1 C6 C5 115.2(5) . .
O4 C7 O3 124.8(5) . .
O4 C7 C1 118.9(5) . .
O3 C7 C1 116.3(5) . .
C11 O10 H10 109.5 . .
C26 C10 C12 111.6(4) . .
C26 C10 H10A 109.3 . .
C12 C10 H10A 109.3 . .
C26 C10 H10B 109.3 . .
C12 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
O10 C11 C12 120.6(5) . .
O10 C11 C16 118.9(5) . .
C12 C11 C16 120.5(5) . .
C13 C12 C11 119.2(5) . .
C13 C12 C10 120.4(5) . .
C11 C12 C10 120.4(5) . .
C12 C13 C14 120.5(5) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C15 121.2(5) . .
C13 C14 S1 118.5(4) . .
C15 C14 S1 120.2(4) . .
C14 C15 C16 120.4(5) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C11 118.1(5) . .
C15 C16 C40 120.6(5) . .
C11 C16 C40 121.3(5) . .
O13 S1 O11 111.3(3) . .
O13 S1 O12 112.3(3) . .
O11 S1 O12 112.1(3) . .
O13 S1 C14 107.6(3) . .
O11 S1 C14 106.1(3) . .
O12 S1 C14 107.0(3) . .
O13 S1 Na1 50.4(2) . .
O11 S1 Na1 61.62(17) . .
O12 S1 Na1 124.2(2) . .
C14 S1 Na1 128.4(2) . .
S1 O11 Y2 151.4(3) . .
S1 O11 Na1 90.07(19) . .
Y2 O11 Na1 112.91(15) . .
S1 O12 Na1 134.5(3) . 16
S1 O13 Na1 102.0(2) . .
C21 O20 H20 109.5 . .
C22 C20 C36 113.5(5) . .
C22 C20 H20A 108.9 . .
C36 C20 H20A 108.9 . .
C22 C20 H20B 108.9 . .
C36 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
O20 C21 C26 119.5(5) . .
O20 C21 C22 119.8(5) . .
C26 C21 C22 120.7(6) . .
C23 C22 C21 118.6(5) . .
C23 C22 C20 120.1(5) . .
C21 C22 C20 121.3(6) . .
C24 C23 C22 119.5(5) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C25 C24 C23 121.2(5) . .
C25 C24 S2 119.8(5) . .
C23 C24 S2 119.0(5) . .
C24 C25 C26 121.0(6) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C21 119.1(6) . .
C25 C26 C10 119.3(5) . .
C21 C26 C10 121.6(6) . .
O21 S2 O23 113.3(3) . .
O21 S2 O22 112.1(3) . .
O23 S2 O22 110.6(3) . .
O21 S2 C24 106.8(3) . .
O23 S2 C24 107.6(3) . .
O22 S2 C24 105.9(3) . .
S2 O21 Na2 161.9(4) . .
C31 O30 H30 109.5 . .
C46 C30 C32 110.4(5) . .
C46 C30 H30A 109.6 . .
C32 C30 H30A 109.6 . .
C46 C30 H30B 109.6 . .
C32 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
O30 C31 C32 118.8(5) . .
O30 C31 C36 120.5(6) . .
C32 C31 C36 120.7(5) . .
C33 C32 C31 119.7(5) . .
C33 C32 C30 119.2(6) . .
C31 C32 C30 121.0(5) . .
C34 C33 C32 119.5(6) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C35 C34 C33 121.0(5) . .
C35 C34 S3 121.9(4) . .
C33 C34 S3 117.0(5) . .
C34 C35 C36 121.0(5) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C35 C36 C31 118.1(6) . .
C35 C36 C20 120.4(5) . .
C31 C36 C20 121.5(5) . .
O32 S3 O33 112.1(3) . .
O32 S3 O31 112.6(2) . .
O33 S3 O31 109.9(2) . .
O32 S3 C34 107.0(3) . .
O33 S3 C34 108.5(3) . .
O31 S3 C34 106.5(3) . .
O32 S3 Na1 124.9(2) . 5
O33 S3 Na1 51.49(18) . 5
O31 S3 Na1 58.89(16) . 5
C34 S3 Na1 128.0(2) . 5
S3 O31 Y2 145.9(2) . 5
S3 O31 Na1 92.22(18) . 5
Y2 O31 Na1 115.19(15) 5 5
S3 O33 Na2 151.8(3) . 11_556
S3 O33 Na1 100.2(2) . 5
Na2 O33 Na1 107.9(2) 11_556 5
C41 O40 H40 109.5 . .
C42 C40 C16 113.7(5) . .
C42 C40 H40A 108.8 . .
C16 C40 H40A 108.8 . .
C42 C40 H40B 108.8 . .
C16 C40 H40B 108.8 . .
H40A C40 H40B 107.7 . .
O40 C41 C42 119.6(6) . .
O40 C41 C46 119.0(6) . .
C42 C41 C46 121.3(6) . .
C43 C42 C41 119.1(6) . .
C43 C42 C40 119.6(6) . .
C41 C42 C40 121.3(6) . .
C42 C43 C44 120.0(6) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 120.2(6) . .
C45 C44 S4 120.6(5) . .
C43 C44 S4 119.2(5) . .
C44 C45 C46 121.1(6) . .
C44 C45 H45 119.4 . .
C46 C45 H45 119.4 . .
C45 C46 C41 118.3(6) . .
C45 C46 C30 120.0(6) . .
C41 C46 C30 121.7(6) . .
O41 S4 O42 112.5(3) . .
O41 S4 O43 113.1(3) . .
O42 S4 O43 110.0(3) . .
O41 S4 C44 107.0(3) . .
O42 S4 C44 106.9(3) . .
O43 S4 C44 107.0(4) . .
C51 O50 H50 109.5 . .
C52 C50 C66 108.9(7) . .
C52 C50 H50A 109.9 . .
C66 C50 H50A 109.9 . .
C52 C50 H50B 109.9 . .
C66 C50 H50B 109.9 . .
H50A C50 H50B 108.3 . .
O50 C51 C56 121.6(7) . .
O50 C51 C52 116.0(7) . .
C56 C51 C52 122.4(8) . .
C53 C52 C51 117.7(8) . .
C53 C52 C50 121.3(8) . .
C51 C52 C50 120.9(9) . .
C52 C53 C54 120.8(7) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C53 C54 C55 120.3(7) . .
C53 C54 S5 120.1(6) . .
C55 C54 S5 119.6(6) . .
C56 C55 C54 121.2(8) . .
C56 C55 H55 119.4 . .
C54 C55 H55 119.4 . .
C55 C56 C51 117.7(7) . .
C55 C56 C80 120.6(7) . .
C51 C56 C80 121.8(7) . .
O53 S5 O51 112.5(4) . .
O53 S5 O52 111.3(4) . .
O51 S5 O52 111.2(3) . .
O53 S5 C54 106.4(4) . .
O51 S5 C54 107.9(4) . .
O52 S5 C54 107.1(4) . .
S5 O51 Na1 143.5(4) . .
C61 O60 H60 109.5 . .
C76 C60 C62 111.2(11) . .
C76 C60 H60A 109.4 . .
C62 C60 H60A 109.4 . .
C76 C60 H60B 109.4 . .
C62 C60 H60B 109.4 . .
H60A C60 H60B 108.0 . .
C66 C61 O60 118.6(11) . .
C66 C61 C62 122.2(9) . .
O60 C61 C62 119.2(11) . .
C63 C62 C61 116.2(10) . .
C63 C62 C60 122.8(11) . .
C61 C62 C60 121.0(10) . .
C64 C63 C62 121.5(10) . .
C64 C63 H63 119.3 . .
C62 C63 H63 119.3 . .
C63 C64 C65 120.9(8) . .
C63 C64 S6 118.9(7) . .
C65 C64 S6 120.0(7) . .
C66 C65 C64 119.7(9) . .
C66 C65 H65 120.1 . .
C64 C65 H65 120.1 . .
C61 C66 C65 119.4(9) . .
C61 C66 C50 120.8(9) . .
C65 C66 C50 119.7(9) . .
O61 S6 O62 114.3(5) . .
O61 S6 O66 47.0(8) . .
O62 S6 O66 70.3(8) . .
O61 S6 O64 143.8(7) . .
O62 S6 O64 44.3(8) . .
O66 S6 O64 112.4(6) . .
O61 S6 O65 67.4(8) . .
O62 S6 O65 142.7(8) . .
O66 S6 O65 112.2(6) . .
O64 S6 O65 110.7(6) . .
O61 S6 O63 110.9(5) . .
O62 S6 O63 110.7(5) . .
O66 S6 O63 145.5(8) . .
O64 S6 O63 68.3(8) . .
O65 S6 O63 45.3(8) . .
O61 S6 C64 108.0(4) . .
O62 S6 C64 107.5(4) . .
O66 S6 C64 107.5(5) . .
O64 S6 C64 106.9(5) . .
O65 S6 C64 106.8(5) . .
O63 S6 C64 104.9(4) . .
C71 O70 H70 109.5 . .
C86 C70 C72 113.4(8) . .
C86 C70 H70A 108.9 . .
C72 C70 H70A 108.9 . .
C86 C70 H70B 108.9 . .
C72 C70 H70B 108.9 . .
H70A C70 H70B 107.7 . .
C72 C71 O70 122.0(10) . .
C72 C71 C76 123.9(14) . .
O70 C71 C76 114.0(16) . .
C71 C72 C73 117.9(12) . .
C71 C72 C70 121.5(11) . .
C73 C72 C70 120.6(14) . .
C74 C73 C72 127.7(15) . .
C74 C73 H73 116.1 . .
C72 C73 H73 116.2 . .
C73 C74 C75 114.9(11) . .
C73 C74 S7 126.6(11) . .
C75 C74 S7 118.3(8) . .
C74 C75 C76 125.2(11) . .
C74 C75 H75 117.4 . .
C76 C75 H75 117.4 . .
C60 C76 C71 123.4(14) . .
C60 C76 C75 126.9(12) . .
C71 C76 C75 109.7(15) . .
O75 S7 O71 56.8(9) . .
O75 S7 O72 60.2(9) . .
O71 S7 O72 115.3(7) . .
O75 S7 O74 115.6(7) . .
O71 S7 O74 61.7(9) . .
O72 S7 O74 149.2(10) . .
O75 S7 O73 151.0(10) . .
O71 S7 O73 114.8(7) . .
O72 S7 O73 112.7(7) . .
O74 S7 O73 54.4(9) . .
O75 S7 O76 113.9(7) . .
O71 S7 O76 151.8(10) . .
O72 S7 O76 55.7(9) . .
O74 S7 O76 110.9(6) . .
O73 S7 O76 58.7(9) . .
O75 S7 C74 106.4(6) . .
O71 S7 C74 105.3(6) . .
O72 S7 C74 104.4(6) . .
O74 S7 C74 105.8(6) . .
O73 S7 C74 102.6(6) . .
O76 S7 C74 102.9(6) . .
S7 O72 Na3 126.4(11) . .
S7 O75 Na3 127.1(11) . .
C81 O80 H80 109.5 . .
C56 C80 C82 114.1(6) . .
C56 C80 H80A 108.7 . .
C82 C80 H80A 108.7 . .
C56 C80 H80B 108.7 . .
C82 C80 H80B 108.7 . .
H80A C80 H80B 107.6 . .
O80 C81 C82 118.9(7) . .
O80 C81 C86 118.3(7) . .
C82 C81 C86 122.8(8) . .
C81 C82 C83 115.1(8) . .
C81 C82 C80 123.0(7) . .
C83 C82 C80 122.0(8) . .
C84 C83 C82 120.7(9) . .
C84 C83 H83 119.7 . .
C82 C83 H83 119.7 . .
C85 C84 C83 120.4(8) . .
C85 C84 S8 121.4(8) . .
C83 C84 S8 118.1(8) . .
C86 C85 C84 120.5(11) . .
C86 C85 H85 119.7 . .
C84 C85 H85 119.7 . .
C85 C86 C81 120.5(10) . .
C85 C86 C70 116.5(10) . .
C81 C86 C70 123.0(9) . .
O84 S8 O83 72.1(8) . .
O84 S8 O81 142.9(9) . .
O83 S8 O81 112.7(6) . .
O84 S8 O82 42.1(8) . .
O83 S8 O82 112.5(6) . .
O81 S8 O82 112.5(6) . .
O84 S8 O85 111.8(6) . .
O83 S8 O85 42.2(8) . .
O81 S8 O85 72.5(8) . .
O82 S8 O85 143.7(9) . .
O84 S8 O86 112.8(6) . .
O83 S8 O86 144.0(9) . .
O81 S8 O86 41.5(8) . .
O82 S8 O86 73.2(8) . .
O85 S8 O86 112.0(6) . .
O84 S8 C84 107.2(6) . .
O83 S8 C84 106.0(6) . .
O81 S8 C84 106.4(6) . .
O82 S8 C84 106.2(6) . .
O85 S8 C84 106.4(6) . .
O86 S8 C84 106.0(6) . .
O51 Na1 O12 117.1(2) . 16
O51 Na1 O33 101.3(3) . 9_554
O12 Na1 O33 85.24(18) 16 9_554
O51 Na1 O13 85.7(3) . .
O12 Na1 O13 93.8(2) 16 .
O33 Na1 O13 172.6(2) 9_554 .
O51 Na1 O31 142.8(2) . 9_554
O12 Na1 O31 92.67(18) 16 9_554
O33 Na1 O31 56.98(13) 9_554 9_554
O13 Na1 O31 115.80(17) . 9_554
O51 Na1 O11 121.4(3) . .
O12 Na1 O11 108.5(2) 16 .
O33 Na1 O11 117.77(16) 9_554 .
O13 Na1 O11 55.61(13) . .
O31 Na1 O11 61.87(13) 9_554 .
O51 Na1 O01W 65.5(2) . .
O12 Na1 O01W 165.3(2) 16 .
O33 Na1 O01W 80.1(2) 9_554 .
O13 Na1 O01W 100.9(2) . .
O31 Na1 O01W 80.2(2) 9_554 .
O11 Na1 O01W 79.6(2) . .
O51 Na1 S3 122.5(2) . 9_554
O12 Na1 S3 91.20(15) 16 9_554
O33 Na1 S3 28.28(10) 9_554 9_554
O13 Na1 S3 144.63(16) . 9_554
O31 Na1 S3 28.89(9) 9_554 9_554
O11 Na1 S3 89.67(11) . 9_554
O01W Na1 S3 76.3(2) . 9_554
O51 Na1 S1 106.4(2) . .
O12 Na1 S1 99.72(16) 16 .
O33 Na1 S1 145.47(15) 9_554 .
O13 Na1 S1 27.55(10) . .
O31 Na1 S1 88.56(12) 9_554 .
O11 Na1 S1 28.31(9) . .
O01W Na1 S1 92.94(19) . .
S3 Na1 S1 117.19(10) 9_554 .
O51 Na1 Na2 72.2(2) . 16
O12 Na1 Na2 81.05(15) 16 16
O33 Na1 Na2 35.53(12) 9_554 16
O13 Na1 Na2 151.52(16) . 16
O31 Na1 Na2 92.48(13) 9_554 16
O11 Na1 Na2 152.40(15) . 16
O01W Na1 Na2 86.4(2) . 16
S3 Na1 Na2 63.79(9) 9_554 16
S1 Na1 Na2 178.68(14) . 16
O21 Na2 O30W 92.1(7) . .
O21 Na2 O43W 106.4(6) . .
O30W Na2 O43W 74.6(9) . .
O21 Na2 O02W 90.8(3) . .
O30W Na2 O02W 176.6(8) . .
O43W Na2 O02W 102.7(6) . .
O21 Na2 O33 127.4(3) . 12_556
O30W Na2 O33 90.8(7) . 12_556
O43W Na2 O33 124.9(6) . 12_556
O02W Na2 O33 88.9(3) . 12_556
O21 Na2 O08W 95.4(4) . .
O30W Na2 O08W 98.0(8) . .
O43W Na2 O08W 25.6(6) . .
O02W Na2 O08W 79.9(4) . .
O33 Na2 O08W 136.0(4) 12_556 .
O21 Na2 Na1 142.2(2) . 16
O30W Na2 Na1 116.6(7) . 16
O43W Na2 Na1 104.7(6) . 16
O02W Na2 Na1 61.7(3) . 16
O33 Na2 Na1 36.61(13) 12_556 16
O08W Na2 Na1 103.6(3) . 16
O72 Na3 O72 87.2(6) 10 3
O72 Na3 O72 92.8(6) 10 11
O72 Na3 O72 87.2(6) 3 11
O72 Na3 O72 87.2(6) 10 2
O72 Na3 O72 92.8(6) 3 2
O72 Na3 O72 179.998(3) 11 2
O72 Na3 O72 92.8(6) 10 12
O72 Na3 O72 179.999(2) 3 12
O72 Na3 O72 92.8(6) 11 12
O72 Na3 O72 87.2(6) 2 12
O72 Na3 O72 179.997(2) 10 .
O72 Na3 O72 92.8(6) 3 .
O72 Na3 O72 87.2(6) 11 .
O72 Na3 O72 92.8(6) 2 .
O72 Na3 O72 87.2(6) 12 .
O72 Na3 O75 145.3(4) 10 .
O72 Na3 O75 102.7(6) 3 .
O72 Na3 O75 120.5(5) 11 .
O72 Na3 O75 59.5(5) 2 .
O72 Na3 O75 77.3(6) 12 .
O72 Na3 O75 34.7(4) . .
O72 Na3 O75 34.7(4) 10 10
O72 Na3 O75 77.3(6) 3 10
O72 Na3 O75 59.5(5) 11 10
O72 Na3 O75 120.5(5) 2 10
O72 Na3 O75 102.7(6) 12 10
O72 Na3 O75 145.3(4) . 10
O75 Na3 O75 180.0(10) . 10
O72 Na3 O75 120.5(5) 10 3
O72 Na3 O75 34.7(4) 3 3
O72 Na3 O75 77.3(6) 11 3
O72 Na3 O75 102.7(6) 2 3
O72 Na3 O75 145.3(4) 12 3
O72 Na3 O75 59.5(5) . 3
O75 Na3 O75 79.4(6) . 3
O75 Na3 O75 100.6(6) 10 3
O72 Na3 O75 77.3(6) 10 2
O72 Na3 O75 59.5(5) 3 2
O72 Na3 O75 145.3(4) 11 2
O72 Na3 O75 34.7(4) 2 2
O72 Na3 O75 120.5(5) 12 2
O72 Na3 O75 102.7(6) . 2
O75 Na3 O75 79.4(6) . 2
O75 Na3 O75 100.6(6) 10 2
O75 Na3 O75 79.4(6) 3 2
O72 Na3 O75 59.5(5) 10 12
O72 Na3 O75 145.3(4) 3 12
O72 Na3 O75 102.7(6) 11 12
O72 Na3 O75 77.3(6) 2 12
O72 Na3 O75 34.7(4) 12 12
O72 Na3 O75 120.5(5) . 12
O75 Na3 O75 100.6(6) . 12
O75 Na3 O75 79.4(6) 10 12
O75 Na3 O75 179.998(3) 3 12
O75 Na3 O75 100.6(6) 2 12
O72 Na3 O75 102.7(6) 10 11
O72 Na3 O75 120.5(5) 3 11
O72 Na3 O75 34.7(4) 11 11
O72 Na3 O75 145.3(4) 2 11
O72 Na3 O75 59.5(5) 12 11
O72 Na3 O75 77.3(6) . 11
O75 Na3 O75 100.6(6) . 11
O75 Na3 O75 79.4(6) 10 11
O75 Na3 O75 100.6(6) 3 11
O75 Na3 O75 179.998(2) 2 11
O75 Na3 O75 79.4(6) 12 11
Na1 O01W H01A 125.9 . .
Na1 O01W H01B 126.3 . .
H01A O01W H01B 107.8 . .
Na2 O02W H02A 107.6 . .
Na2 O02W H02B 107.2 . .
H02A O02W H02B 106.5 . .
H03A O03W H03B 108.4 . .
H04A O04W H04B 106.0 . .
Y1 O11W H11A 119.4 . .
Y1 O11W H11B 132.5 . .
H11A O11W H11B 107.2 . .
Y1 O12W H12A 119.8 . .
Y1 O12W H12B 118.4 . .
H12A O12W H12B 107.5 . .
Y1 O13W H13A 125.0 . .
Y1 O13W H13B 127.3 . .
H13A O13W H13B 106.4 . .
Y1 O14W H14A 114.9 . .
Y1 O14W H14B 137.9 . .
H14A O14W H14B 107.2 . .
Y1 O15W H15A 128.8 . .
Y1 O15W H15B 124.6 . .
H15A O15W H15B 106.7 . .
Y1 O16W H16A 129.0 . .
Y1 O16W H16B 123.6 . .
H16A O16W H16B 107.4 . .
Y2 O21W H21A 129.2 . .
Y2 O21W H21B 115.9 . .
H21A O21W H21B 106.9 . .
Y2 O22W H22A 130.2 . .
Y2 O22W H22B 121.4 . .
H22A O22W H22B 107.8 . .
Y2 O23W H23A 128.6 . .
Y2 O23W H23B 123.7 . .
H23A O23W H23B 107.7 . .
Y2 O24W H24A 120.6 . .
Y2 O24W H24B 120.6 . .
H24A O24W H24B 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O13W 2.376(5) .
Y1 O3 2.390(4) .
Y1 O15W 2.390(6) .
Y1 O16W 2.390(6) .
Y1 O14W 2.399(6) .
Y1 O1 2.402(4) .
Y1 O11W 2.407(5) .
Y1 O12W 2.432(6) .
Y1 N1 2.507(5) .
Y2 O4 2.296(4) 9_554
Y2 O2 2.321(4) .
Y2 O22W 2.328(5) .
Y2 O21W 2.331(4) .
Y2 O24W 2.342(4) .
Y2 O23W 2.354(4) .
Y2 O11 2.355(3) .
Y2 O31 2.393(3) 9_554
O1 C6 1.261(7) .
O2 C6 1.249(7) .
O3 C7 1.268(7) .
O4 C7 1.247(7) .
O4 Y2 2.296(4) 5
N1 C5 1.331(7) .
N1 C1 1.336(7) .
C1 C2 1.368(8) .
C1 C7 1.503(8) .
C2 C3 1.386(8) .
C2 H2 0.9500 .
C3 C4 1.365(8) .
C3 H3 0.9500 .
C4 C5 1.400(8) .
C4 H4 0.9500 .
C5 C6 1.506(8) .
O10 C11 1.343(7) .
O10 H10 0.8500 .
C10 C26 1.522(8) .
C10 C12 1.540(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.410(9) .
C11 C16 1.415(9) .
C12 C13 1.374(8) .
C13 C14 1.379(8) .
C13 H13 0.9500 .
C14 C15 1.379(8) .
C14 S1 1.765(5) .
C15 C16 1.396(8) .
C15 H15 0.9500 .
C16 C40 1.516(9) .
S1 O13 1.447(4) .
S1 O11 1.451(4) .
S1 O12 1.454(5) .
S1 Na1 3.059(3) .
O11 Na1 2.691(5) .
O12 Na1 2.388(6) 16
O13 Na1 2.411(5) .
O20 C21 1.342(8) .
O20 H20 0.8500 .
C20 C22 1.513(8) .
C20 C36 1.530(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.391(8) .
C21 C22 1.417(8) .
C22 C23 1.400(9) .
C23 C24 1.393(8) .
C23 H23 0.9500 .
C24 C25 1.363(8) .
C24 S2 1.766(6) .
C25 C26 1.386(9) .
C25 H25 0.9500 .
S2 O21 1.442(4) .
S2 O23 1.458(5) .
S2 O22 1.469(4) .
O21 Na2 2.230(6) .
O30 C31 1.351(7) .
O30 H30 0.8500 .
C30 C46 1.509(9) .
C30 C32 1.521(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.393(9) .
C31 C36 1.415(9) .
C32 C33 1.391(8) .
C33 C34 1.390(8) .
C33 H33 0.9500 .
C34 C35 1.369(8) .
C34 S3 1.756(5) .
C35 C36 1.393(8) .
C35 H35 0.9500 .
S3 O32 1.451(4) .
S3 O33 1.456(4) .
S3 O31 1.462(4) .
S3 Na1 3.024(3) 5
O31 Y2 2.394(3) 5
O31 Na1 2.591(4) 5
O33 Na2 2.343(5) 11_556
O33 Na1 2.404(5) 5
O40 C41 1.357(8) .
O40 H40 0.8500 .
C40 C42 1.508(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.401(9) .
C41 C46 1.406(9) .
C42 C43 1.380(10) .
C43 C44 1.406(9) .
C43 H43 0.9500 .
C44 C45 1.380(9) .
C44 S4 1.766(6) .
C45 C46 1.384(10) .
C45 H45 0.9500 .
S4 O41 1.437(5) .
S4 O42 1.460(5) .
S4 O43 1.469(6) .
O50 C51 1.382(10) .
O50 H50 0.8500 .
C50 C52 1.502(12) .
C50 C66 1.529(14) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C56 1.385(11) .
C51 C52 1.423(11) .
C52 C53 1.362(12) .
C53 C54 1.380(12) .
C53 H53 0.9500 .
C54 C55 1.396(10) .
C54 S5 1.755(7) .
C55 C56 1.366(12) .
C55 H55 0.9500 .
C56 C80 1.502(10) .
S5 O53 1.438(6) .
S5 O51 1.450(5) .
S5 O52 1.452(6) .
O51 Na1 2.333(7) .
O60 C61 1.402(11) .
O60 H60 0.8500 .
C60 C76 1.42(2) .
C60 C62 1.511(16) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C66 1.367(15) .
C61 C62 1.412(17) .
C62 C63 1.406(15) .
C63 C64 1.343(13) .
C63 H63 0.9500 .
C64 C65 1.396(12) .
C64 S6 1.765(7) .
C65 C66 1.369(12) .
C65 H65 0.9500 .
S6 O61 1.439(7) .
S6 O62 1.441(7) .
S6 O66 1.444(8) .
S6 O64 1.461(8) .
S6 O65 1.466(8) .
S6 O63 1.489(7) .
O70 C71 1.388(17) .
O70 H70 0.8500 .
C70 C86 1.483(14) .
C70 C72 1.526(16) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.341(19) .
C71 C76 1.478(17) .
C72 C73 1.359(17) .
C73 C74 1.330(16) .
C73 H73 0.9500 .
C74 C75 1.368(19) .
C74 S7 1.750(9) .
C75 C76 1.50(2) .
C75 H75 0.9500 .
S7 O75 1.451(8) .
S7 O71 1.457(8) .
S7 O72 1.474(8) .
S7 O74 1.478(8) .
S7 O73 1.500(8) .
S7 O76 1.505(8) .
O72 Na3 2.457(16) .
O75 Na3 2.467(16) .
O80 C81 1.355(9) .
O80 H80 0.8500 .
C80 C82 1.518(12) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 C82 1.382(11) .
C81 C86 1.400(12) .
C82 C83 1.412(12) .
C83 C84 1.406(15) .
C83 H83 0.9500 .
C84 C85 1.361(15) .
C84 S8 1.765(7) .
C85 C86 1.313(14) .
C85 H85 0.9500 .
S8 O84 1.449(8) .
S8 O83 1.454(8) .
S8 O81 1.459(8) .
S8 O82 1.464(8) .
S8 O85 1.465(8) .
S8 O86 1.469(8) .
Na1 O12 2.388(6) 16
Na1 O33 2.404(5) 9_554
Na1 O31 2.591(4) 9_554
Na1 O01W 2.934(9) .
Na1 S3 3.024(3) 9_554
Na1 Na2 3.837(5) 16
Na2 O30W 2.26(3) .
Na2 O43W 2.26(2) .
Na2 O02W 2.342(10) .
Na2 O33 2.343(5) 12_556
Na2 O08W 2.500(15) .
Na2 Na1 3.837(5) 16
Na3 O72 2.457(16) 10
Na3 O72 2.457(16) 3
Na3 O72 2.457(16) 11
Na3 O72 2.457(16) 2
Na3 O72 2.457(16) 12
Na3 O75 2.467(16) 10
Na3 O75 2.467(16) 3
Na3 O75 2.467(16) 2
Na3 O75 2.467(16) 12
Na3 O75 2.467(16) 11
O01W H01A 0.8498 .
O01W H01B 0.8500 .
O02W H02A 0.8499 .
O02W H02B 0.8500 .
O03W H03A 0.8500 .
O03W H03B 0.8502 .
O04W H04A 0.8496 .
O04W H04B 0.8498 .
O09W O17W 1.10(2) .
O11W H11A 0.8501 .
O11W H11B 0.8497 .
O12W H12A 0.8502 .
O12W H12B 0.8503 .
O13W H13A 0.8497 .
O13W H13B 0.8502 .
O14W H14A 0.8499 .
O14W H14B 0.8502 .
O15W H15A 0.8500 .
O15W H15B 0.8498 .
O16W H16A 0.8501 .
O16W H16B 0.8503 .
O21W H21A 0.8500 .
O21W H21B 0.8501 .
O22W H22A 0.8499 .
O22W H22B 0.8500 .
O23W H23A 0.8499 .
O23W H23B 0.8501 .
O24W H24A 0.8500 .
O24W H24B 0.8500 .
O38W O39W 1.74(4) 12_556
O39W O38W 1.74(4) 11_556
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
O10 H10 O20 0.85 1.82 2.652(6) 167.6 .
O20 H20 O30 0.85 1.69 2.537(6) 177.0 .
O30 H30 O20 0.85 1.71 2.537(6) 165.1 .
O40 H40 O30 0.85 1.92 2.759(7) 168.3 .
O50 H50 O80 0.85 1.70 2.547(8) 176.3 .
O60 H60 O70 0.85 1.77 2.621(13) 174.8 .
O70 H70 O80 0.85 1.62 2.466(8) 177.3 .
O80 H80 O70 0.85 1.63 2.466(8) 167.8 .
O01W H01A O61 0.85 2.09 2.769(12) 136.4 .
O01W H01A O66 0.85 2.34 2.842(17) 117.9 .
O01W H01B O10W 0.85 2.02 2.81(2) 154.1 9_554
O02W H02A O12 0.85 1.95 2.797(10) 172.3 .
O02W H02B O52 0.85 2.31 3.144(12) 166.0 16
O03W H03A O30 0.85 1.90 2.747(8) 176.8 .
O03W H03B O80 0.85 1.95 2.804(9) 177.0 3
O04W H04A O12W 0.85 2.39 3.187(9) 155.6 .
O11W H11A O22 0.85 1.90 2.745(6) 172.1 .
O11W H11B O08W 0.85 2.01 2.849(15) 171.8 .
O12W H12A O42 0.85 1.91 2.763(8) 177.6 .
O12W H12B O17W 0.85 2.02 2.81(2) 154.8 .
O12W H12B O09W 0.85 2.06 2.904(19) 173.9 .
O13W H13A O52 0.85 1.99 2.837(8) 176.1 16
O13W H13B O06W 0.85 1.93 2.782(17) 174.9 16
O13W H13B O37W 0.85 2.64 3.21(3) 126.2 9_554
O14W H14A O04W 0.85 2.65 3.354(14) 141.5 5
O14W H14B O43 0.85 2.10 2.948(8) 176.0 5
O15W H15A O35W 0.85 2.15 2.837(18) 138.2 5
O15W H15B O25W 0.85 1.98 2.81(2) 168.6 .
O16W H16A O23 0.85 2.07 2.851(7) 153.1 9_554
O16W H16B O04W 0.85 2.33 3.175(11) 171.7 .
O21W H21A O13 0.85 1.84 2.685(6) 171.7 16
O21W H21B O52 0.85 1.99 2.838(7) 172.0 16
O22W H22A O01W 0.85 1.92 2.762(10) 172.9 .
O22W H22B O41W 0.85 1.91 2.68(2) 150.9 .
O22W H22B O35W 0.85 2.06 2.903(17) 173.1 .
O23W H23A O42 0.85 2.13 2.747(7) 128.8 .
O23W H23B O35W 0.85 2.03 2.870(17) 170.3 .
O24W H24A O22 0.85 1.93 2.726(6) 155.1 9_554
O24W H24B O1 0.85 1.96 2.681(6) 142.0 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.428 15 5 ' '
2 0.000 0.000 0.572 15 5 ' '
3 0.000 0.000 0.000 1865 449 ' '
4 0.333 0.667 0.667 1845 447 ' '
5 0.333 0.667 0.095 15 5 ' '
6 0.333 0.667 0.239 15 5 ' '
7 0.667 0.333 0.333 1845 447 ' '
8 0.667 0.333 0.761 15 5 ' '
9 0.667 0.333 0.905 15 5 ' '
