# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cmpnd01
_database_code_depnum_ccdc_archive 'CCDC 1480640'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
#data_120525a 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H101 N Na2 O64 S8 Y2'
_chemical_formula_weight         2376.73

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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_Int_Tables_number      148

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'

_cell_length_a                   47.5183(6)
_cell_length_b                   47.5183
_cell_length_c                   25.9584(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     50761.6(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    85635
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      67.27
_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

_exptl_crystal_description       plate
_exptl_crystal_colour            brownish
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             22068
_exptl_absorpt_coefficient_mu    3.688
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_T_max  0.721
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            352139
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         67.39
_reflns_number_total             20234
_reflns_number_gt                16861
_reflns_threshold_expression     >2sigma(I)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

Most of the localized solvent molecules have partial site occupation parameters
and were refined isotropically. After trial refinement of individual atoms in
some solvent molecules, common ADP parameters were assigned for them. A number
of constraints and restraints were employed during refinement to keep chemical
integrity of the compound. 
Residual electron density in the crystal which could not be interpreted
as chemically reasonable moieties was effectively removed by use
of the program Squeeze.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1500P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20234
_refine_ls_number_parameters     1236
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.2900
_refine_ls_wR_factor_gt          0.2801
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_restrained_S_all      1.322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 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_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
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_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 .

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        67.39
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.153








####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cmpnd02
_database_code_depnum_ccdc_archive 'CCDC 1480641'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
#data_130509b 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H84 Na2 O54 S8 Y2, 11(H2 O)'
_chemical_formula_sum            'C56 H106 Na2 O65 S8 Y2'
_chemical_formula_weight         2299.69

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'
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'
Na Na 0.1353 0.1239 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1783(5)
_cell_length_b                   13.4788(6)
_cell_length_c                   27.6293(11)
_cell_angle_alpha                89.078(1)
_cell_angle_beta                 80.089(1)
_cell_angle_gamma                88.413(1)
_cell_volume                     4465.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9618
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      72.46

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2380
_exptl_absorpt_coefficient_mu    4.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4377
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46897
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         72.45
_reflns_number_total             16320
_reflns_number_gt                16025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+42.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16320
_refine_ls_number_parameters     1219
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1567
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Y1A Y 0.68272(3) 0.25905(3) 0.328316(15) 0.01007(11) Uani 1 1 d . . .
Na1A Na 0.44736(19) 0.20185(16) 0.59311(8) 0.0216(5) Uani 1 1 d . . .
O1A O 0.0964(3) 0.3270(3) 0.29910(14) 0.0191(8) Uani 1 1 d . . .
H1A H 0.0625 0.3380 0.3281 0.023 Uiso 1 1 calc R . .
C10A C 0.2618(4) 0.2037(4) 0.24362(19) 0.0148(10) Uani 1 1 d . . .
H10A H 0.1845 0.2060 0.2369 0.018 Uiso 1 1 calc R . .
H10B H 0.3128 0.1935 0.2120 0.018 Uiso 1 1 calc R . .
C11A C 0.2030(4) 0.3591(4) 0.29420(18) 0.0140(10) Uani 1 1 d . . .
C12A C 0.2866(4) 0.3022(4) 0.26533(19) 0.0152(10) Uani 1 1 d . . .
C13A C 0.3946(4) 0.3351(4) 0.25784(19) 0.0171(11) Uani 1 1 d . . .
H13A H 0.4523 0.2971 0.2384 0.020 Uiso 1 1 calc R . .
C14A C 0.4199(4) 0.4239(4) 0.27854(19) 0.0166(11) Uani 1 1 d . . .
C15A C 0.3367(4) 0.4790(4) 0.3073(2) 0.0176(11) Uani 1 1 d . . .
H15A H 0.3547 0.5391 0.3213 0.021 Uiso 1 1 calc R . .
C16A C 0.2267(4) 0.4477(4) 0.3161(2) 0.0170(11) Uani 1 1 d . . .
S1A S 0.55877(11) 0.46394(10) 0.26605(5) 0.0186(3) Uani 1 1 d . . .
O11A O 0.6286(3) 0.3753(3) 0.27194(14) 0.0195(8) Uani 1 1 d . . .
O12A O 0.5797(4) 0.4969(4) 0.21471(17) 0.0359(12) Uani 1 1 d . . .
O13A O 0.5696(3) 0.5436(3) 0.29925(17) 0.0288(10) Uani 1 1 d . . .
O2A O 0.0853(3) 0.1292(3) 0.31928(14) 0.0164(8) Uani 1 1 d . . .
H2A H 0.0907 0.1910 0.3129 0.020 Uiso 1 1 calc R . .
C20A C 0.1118(4) -0.0203(4) 0.38932(19) 0.0135(10) Uani 1 1 d . . .
H20A H 0.1228 -0.0912 0.3976 0.016 Uiso 1 1 calc R . .
H20B H 0.0401 -0.0133 0.3771 0.016 Uiso 1 1 calc R . .
C21A C 0.1900(4) 0.0862(4) 0.31534(18) 0.0118(10) Uani 1 1 d . . .
C22A C 0.2051(4) 0.0097(4) 0.34856(18) 0.0118(10) Uani 1 1 d . . .
C23A C 0.3090(4) -0.0386(4) 0.34325(18) 0.0118(10) Uani 1 1 d . . .
H23A H 0.3219 -0.0902 0.3656 0.014 Uiso 1 1 calc R . .
C24A C 0.3940(4) -0.0116(4) 0.30537(18) 0.0125(10) Uani 1 1 d . . .
C25A C 0.3783(4) 0.0651(4) 0.27337(18) 0.0132(10) Uani 1 1 d . . .
H25A H 0.4375 0.0830 0.2479 0.016 Uiso 1 1 calc R . .
C26A C 0.2757(4) 0.1166(4) 0.27810(18) 0.0124(10) Uani 1 1 d . . .
S2A S 0.52243(9) -0.07928(9) 0.29844(4) 0.0115(2) Uani 1 1 d . . .
O21A O 0.5976(3) -0.0289(3) 0.25926(13) 0.0147(7) Uani 1 1 d . . .
O22A O 0.5605(3) -0.0751(3) 0.34571(13) 0.0156(7) Uani 1 1 d . . .
O23A O 0.5007(3) -0.1811(3) 0.28565(13) 0.0158(7) Uani 1 1 d . . .
O3A O -0.0239(3) 0.1614(3) 0.41009(14) 0.0185(8) Uani 1 1 d . . .
H3A H 0.0114 0.1510 0.3812 0.022 Uiso 1 1 calc R . .
C30A C -0.0329(4) 0.2815(4) 0.49220(19) 0.0155(10) Uani 1 1 d . . .
H30A H -0.0619 0.2935 0.5274 0.019 Uiso 1 1 calc R . .
H30B H -0.0972 0.2786 0.4747 0.019 Uiso 1 1 calc R . .
C31A C 0.0391(4) 0.1275(4) 0.44375(19) 0.0130(10) Uani 1 1 d . . .
C32A C 0.0328(4) 0.1841(4) 0.48657(19) 0.0136(10) Uani 1 1 d . . .
C33A C 0.0942(4) 0.1515(4) 0.52203(19) 0.0140(10) Uani 1 1 d . . .
H33A H 0.0912 0.1882 0.5513 0.017 Uiso 1 1 calc R . .
C34A C 0.1600(4) 0.0652(4) 0.51475(18) 0.0114(9) Uani 1 1 d . . .
C35A C 0.1647(4) 0.0101(4) 0.47250(18) 0.0124(10) Uani 1 1 d . . .
H35A H 0.2095 -0.0490 0.4682 0.015 Uiso 1 1 calc R . .
C36A C 0.1041(4) 0.0408(4) 0.43617(18) 0.0119(10) Uani 1 1 d . . .
S3A S 0.24387(10) 0.03311(10) 0.55907(5) 0.0163(3) Uani 1 1 d . . .
O31A O 0.3236(3) 0.1113(4) 0.55667(16) 0.0305(10) Uani 1 1 d . . .
O32A O 0.1705(3) 0.0277(3) 0.60671(13) 0.0180(8) Uani 1 1 d . . .
O33A O 0.2967(4) -0.0626(3) 0.54432(14) 0.0305(10) Uani 1 1 d . . .
O4A O -0.0155(3) 0.3612(3) 0.39160(14) 0.0197(8) Uani 1 1 d . . .
H4A H -0.0200 0.2989 0.3963 0.024 Uiso 1 1 calc R . .
C4A C 0.1376(4) 0.5076(4) 0.3492(2) 0.0175(11) Uani 1 1 d . . .
H40A H 0.0655 0.5014 0.3377 0.021 Uiso 1 1 calc R . .
H40B H 0.1572 0.5786 0.3468 0.021 Uiso 1 1 calc R . .
C41A C 0.0503(4) 0.3999(4) 0.4223(2) 0.0178(11) Uani 1 1 d . . .
C42A C 0.1244(4) 0.4738(4) 0.4030(2) 0.0166(11) Uani 1 1 d . . .
C43A C 0.1917(4) 0.5131(4) 0.4333(2) 0.0171(11) Uani 1 1 d . . .
H43A H 0.2425 0.5635 0.4211 0.021 Uiso 1 1 calc R . .
C44A C 0.1851(4) 0.4794(4) 0.4812(2) 0.0167(11) Uani 1 1 d . . .
C45A C 0.1108(4) 0.4071(4) 0.5001(2) 0.0158(10) Uani 1 1 d . . .
H45A H 0.1067 0.3855 0.5332 0.019 Uiso 1 1 calc R . .
C46A C 0.0420(4) 0.3659(4) 0.47104(19) 0.0156(10) Uani 1 1 d . . .
S4A S 0.27934(11) 0.51911(10) 0.51824(5) 0.0189(3) Uani 1 1 d . . .
O41A O 0.2362(4) 0.4843(3) 0.56876(15) 0.0303(10) Uani 1 1 d . . .
O42A O 0.3848(3) 0.4686(3) 0.50029(16) 0.0252(9) Uani 1 1 d . . .
O43A O 0.2876(3) 0.6247(3) 0.51370(16) 0.0266(9) Uani 1 1 d . . .
Y1B Y -0.19297(3) 0.74596(3) 0.171233(16) 0.01107(11) Uani 1 1 d . . .
Na1B Na 0.06761(18) 0.80798(17) -0.08889(9) 0.0246(5) Uani 1 1 d . . .
O1B O 0.3788(3) 0.6709(3) 0.21267(13) 0.0147(7) Uani 1 1 d . . .
H1B H 0.4127 0.6577 0.1839 0.018 Uiso 1 1 calc R . .
C10B C 0.3306(4) 0.4899(4) 0.16408(18) 0.0134(10) Uani 1 1 d . . .
H10C H 0.3076 0.4199 0.1672 0.016 Uiso 1 1 calc R . .
H10D H 0.4021 0.4940 0.1763 0.016 Uiso 1 1 calc R . .
C11B C 0.2704(4) 0.6408(4) 0.21788(17) 0.0107(9) Uani 1 1 d . . .
C12B C 0.2432(4) 0.5537(4) 0.19588(18) 0.0109(9) Uani 1 1 d . . .
C13B C 0.1318(4) 0.5263(4) 0.20446(18) 0.0131(10) Uani 1 1 d . . .
H13B H 0.1107 0.4674 0.1904 0.016 Uiso 1 1 calc R . .
C14B C 0.0517(4) 0.5847(4) 0.23341(18) 0.0130(10) Uani 1 1 d . . .
C15B C 0.0799(4) 0.6716(4) 0.25429(17) 0.0121(10) Uani 1 1 d . . .
H15B H 0.0239 0.7107 0.2741 0.014 Uiso 1 1 calc R . .
C16B C 0.1898(4) 0.7010(4) 0.24618(17) 0.0121(10) Uani 1 1 d . . .
S1B S -0.08948(10) 0.55148(9) 0.24616(5) 0.0136(2) Uani 1 1 d . . .
O11B O -0.1537(3) 0.6403(3) 0.23489(13) 0.0162(7) Uani 1 1 d . . .
O12B O -0.1037(3) 0.4674(3) 0.21527(15) 0.0206(8) Uani 1 1 d . . .
O13B O -0.1136(3) 0.5275(3) 0.29835(14) 0.0213(8) Uani 1 1 d . . .
O2B O 0.4901(3) 0.6304(3) 0.12172(12) 0.0150(7) Uani 1 1 d . . .
H2B H 0.4973 0.6922 0.1162 0.018 Uiso 1 1 calc R . .
C20B C 0.5156(4) 0.7054(4) 0.02006(18) 0.0132(10) Uani 1 1 d . . .
H20C H 0.5440 0.6917 -0.0150 0.016 Uiso 1 1 calc R . .
H20D H 0.5803 0.7058 0.0374 0.016 Uiso 1 1 calc R . .
C21B C 0.4251(4) 0.5921(4) 0.09075(18) 0.0137(10) Uani 1 1 d . . .
C22B C 0.4379(4) 0.6238(4) 0.04157(18) 0.0118(10) Uani 1 1 d . . .
C23B C 0.3739(4) 0.5793(4) 0.01137(18) 0.0139(10) Uani 1 1 d . . .
H23B H 0.3818 0.5986 -0.0222 0.017 Uiso 1 1 calc R . .
C24B C 0.2985(4) 0.5066(4) 0.02989(19) 0.0146(10) Uani 1 1 d . . .
C25B C 0.2849(4) 0.4784(4) 0.07871(19) 0.0138(10) Uani 1 1 d . . .
H25B H 0.2320 0.4298 0.0911 0.017 Uiso 1 1 calc R . .
C26B C 0.3484(4) 0.5209(4) 0.10990(18) 0.0124(10) Uani 1 1 d . . .
S2B S 0.21637(10) 0.45544(9) -0.00957(5) 0.0149(3) Uani 1 1 d . . .
O21B O 0.2838(4) 0.4557(6) -0.05786(19) 0.065(2) Uani 1 1 d U . .
O22B O 0.1911(5) 0.3551(3) 0.0064(2) 0.0583(18) Uani 1 1 d U . .
O23B O 0.1183(4) 0.5170(3) -0.00680(19) 0.0368(12) Uani 1 1 d . . .
O3B O 0.5097(3) 0.8244(3) 0.10215(13) 0.0159(7) Uani 1 1 d . . .
H3B H 0.4744 0.8387 0.1306 0.019 Uiso 1 1 calc R . .
C30B C 0.3881(4) 1.0139(4) 0.12037(18) 0.0134(10) Uani 1 1 d . . .
H30C H 0.4579 1.0031 0.1338 0.016 Uiso 1 1 calc R . .
H30D H 0.3816 1.0853 0.1121 0.016 Uiso 1 1 calc R . .
C31B C 0.4525(4) 0.8626(4) 0.06723(17) 0.0116(10) Uani 1 1 d . . .
C32B C 0.3950(4) 0.9537(4) 0.07361(17) 0.0106(9) Uani 1 1 d . . .
C33B C 0.3403(4) 0.9889(4) 0.03645(18) 0.0128(10) Uani 1 1 d . . .
H33B H 0.3005 1.0507 0.0400 0.015 Uiso 1 1 calc R . .
C34B C 0.3435(4) 0.9340(4) -0.00605(18) 0.0145(10) Uani 1 1 d . A .
C35B C 0.4011(4) 0.8439(4) -0.01206(18) 0.0133(10) Uani 1 1 d . . .
H35B H 0.4027 0.8074 -0.0413 0.016 Uiso 1 1 calc R . .
C36B C 0.4569(4) 0.8064(4) 0.02455(18) 0.0122(10) Uani 1 1 d . . .
S3B S 0.26428(11) 0.97598(11) -0.05071(5) 0.0195(3) Uani 1 1 d . . .
O31B O 0.1745(4) 0.9127(4) -0.0485(2) 0.0247(12) Uani 0.75 1 d P A 1
O32B O 0.2315(4) 1.0806(4) -0.03914(18) 0.0208(11) Uani 0.75 1 d P A 1
O33B O 0.3410(4) 0.9729(4) -0.09972(18) 0.0236(12) Uani 0.75 1 d P A 1
O34B O 0.2288(13) 0.8822(11) -0.0735(6) 0.018(3) Uiso 0.25 1 d P A 2
O35B O 0.3116(13) 1.0443(12) -0.0765(6) 0.021(3) Uiso 0.25 1 d P A 2
O36B O 0.1488(13) 1.0089(12) -0.0168(6) 0.022(3) Uiso 0.25 1 d P A 2
O4B O 0.4032(3) 0.8673(3) 0.19247(12) 0.0137(7) Uani 1 1 d . . .
H4B H 0.3964 0.8056 0.1987 0.016 Uiso 1 1 calc R . .
C40B C 0.2194(4) 0.7993(4) 0.26650(18) 0.0134(10) Uani 1 1 d . . .
H40C H 0.1686 0.8129 0.2979 0.016 Uiso 1 1 calc R . .
H40D H 0.2965 0.7946 0.2733 0.016 Uiso 1 1 calc R . .
C41B C 0.2995(4) 0.9112(4) 0.19461(17) 0.0118(10) Uani 1 1 d . . .
C42B C 0.2099(4) 0.8843(4) 0.23049(17) 0.0116(10) Uani 1 1 d . . .
C43B C 0.1087(4) 0.9362(4) 0.23203(18) 0.0119(10) Uani 1 1 d . . .
H43B H 0.0467 0.9204 0.2566 0.014 Uiso 1 1 calc R . .
C44B C 0.0985(4) 1.0109(4) 0.19778(18) 0.0128(10) Uani 1 1 d . . .
C45B C 0.1871(4) 1.0356(4) 0.16152(18) 0.0143(10) Uani 1 1 d . . .
H45B H 0.1780 1.0861 0.1381 0.017 Uiso 1 1 calc R . .
C46B C 0.2897(4) 0.9863(4) 0.15954(18) 0.0124(10) Uani 1 1 d . . .
S4B S -0.02851(10) 1.07948(9) 0.20101(5) 0.0138(2) Uani 1 1 d . . .
O41B O -0.1085(3) 1.0340(3) 0.23979(14) 0.0182(8) Uani 1 1 d . . .
O42B O -0.0050(3) 1.1816(3) 0.21299(15) 0.0206(8) Uani 1 1 d . . .
O43B O -0.0620(3) 1.0736(3) 0.15296(14) 0.0178(8) Uani 1 1 d . . .
O01W O 0.5724(3) 0.1283(3) 0.36445(13) 0.0180(8) Uani 1 1 d . . .
H01X H 0.5414 0.1325 0.3944 0.027 Uiso 1 1 d . . .
H01Y H 0.5702 0.0683 0.3557 0.027 Uiso 1 1 d . . .
O02W O 0.5153(3) 0.3266(3) 0.37084(14) 0.0188(8) Uani 1 1 d . . .
H02X H 0.4493 0.3217 0.3651 0.028 Uiso 1 1 d . . .
H02Y H 0.5140 0.3673 0.3941 0.028 Uiso 1 1 d . . .
O03W O 0.7259(3) 0.2413(3) 0.40820(14) 0.0225(8) Uani 1 1 d . . .
H03X H 0.7258 0.2889 0.4280 0.034 Uiso 1 1 d . . .
H03Y H 0.7292 0.1871 0.4241 0.034 Uiso 1 1 d . . .
O04W O 0.8093(3) 0.1234(3) 0.32647(13) 0.0182(8) Uani 1 1 d . . .
H04X H 0.8412 0.0988 0.2994 0.027 Uiso 1 1 d . . .
H04Y H 0.8136 0.0809 0.3492 0.027 Uiso 1 1 d . . .
O05W O 0.6466(3) 0.1676(3) 0.26234(13) 0.0180(8) Uani 1 1 d . . .
H05X H 0.6411 0.1839 0.2330 0.027 Uiso 1 1 d . . .
H05Y H 0.6367 0.1056 0.2659 0.027 Uiso 1 1 d . . .
O06W O 0.8452(3) 0.2967(3) 0.27280(16) 0.0258(9) Uani 1 1 d . . .
H06X H 0.8938 0.2542 0.2598 0.039 Uiso 1 1 d . . .
H06Y H 0.8563 0.3513 0.2571 0.039 Uiso 1 1 d . . .
O07W O 0.7407(3) 0.4097(3) 0.35218(14) 0.0227(9) Uani 1 1 d . . .
H07X H 0.7739 0.4538 0.3332 0.034 Uiso 1 1 d . . .
H07Y H 0.7489 0.4220 0.3814 0.034 Uiso 1 1 d . . .
O08W O 0.4903(4) 0.2895(3) 0.51719(15) 0.0276(9) Uani 1 1 d . . .
H08X H 0.4524 0.3414 0.5122 0.041 Uiso 1 1 d . . .
H08Y H 0.5570 0.2969 0.5026 0.041 Uiso 1 1 d . . .
O09W O 0.5849(4) 0.2915(3) 0.62647(16) 0.0313(10) Uani 1 1 d . . .
H09X H 0.5773 0.2784 0.6570 0.047 Uiso 1 1 d . . .
H09Y H 0.5723 0.3532 0.6228 0.047 Uiso 1 1 d . . .
O10W O 0.3187(4) 0.3347(4) 0.63189(16) 0.0333(10) Uani 1 1 d . . .
H10X H 0.2748 0.3750 0.6202 0.050 Uiso 1 1 d . . .
H10Y H 0.3125 0.3448 0.6625 0.050 Uiso 1 1 d . . .
O11W O 0.5545(5) 0.0610(4) 0.5431(2) 0.0500(14) Uani 1 1 d . . .
H11X H 0.5993 0.0657 0.5160 0.075 Uiso 1 1 d . . .
H11Y H 0.5535 0.0006 0.5524 0.075 Uiso 1 1 d . . .
O12W O -0.0793(3) 0.8717(3) 0.13298(14) 0.0190(8) Uani 1 1 d . . .
H12X H -0.0336 0.8639 0.1063 0.029 Uiso 1 1 d . . .
H12Y H -0.0834 0.9332 0.1398 0.029 Uiso 1 1 d . . .
O13W O -0.0225(3) 0.6746(3) 0.13435(14) 0.0177(8) Uani 1 1 d . . .
H13X H -0.0129 0.6168 0.1222 0.026 Uiso 1 1 d . . .
H13Y H 0.0383 0.7052 0.1270 0.026 Uiso 1 1 d . . .
O14W O -0.2291(3) 0.5832(3) 0.14967(13) 0.0192(8) Uani 1 1 d . . .
H14X H -0.2617 0.5421 0.1706 0.029 Uiso 1 1 d . . .
H14Y H -0.2399 0.5668 0.1213 0.029 Uiso 1 1 d . . .
O15W O -0.1658(3) 0.8392(3) 0.23726(13) 0.0172(8) Uani 1 1 d . . .
H15X H -0.1600 0.8113 0.2645 0.026 Uiso 1 1 d . . .
H15Y H -0.1497 0.9000 0.2387 0.026 Uiso 1 1 d . . .
O16W O -0.3104(3) 0.8892(3) 0.17137(13) 0.0221(8) Uani 1 1 d . . .
H16X H -0.3464 0.9163 0.1971 0.033 Uiso 1 1 d . . .
H16Y H -0.3187 0.9255 0.1467 0.033 Uiso 1 1 d . . .
O17W O -0.2410(3) 0.7526(3) 0.09310(14) 0.0213(8) Uani 1 1 d . . .
H17X H -0.2351 0.7030 0.0741 0.032 Uiso 1 1 d . . .
H17Y H -0.2266 0.8046 0.0756 0.032 Uiso 1 1 d . . .
O18W O -0.3703(3) 0.7071(3) 0.21352(16) 0.0235(9) Uani 1 1 d . . .
H18X H -0.4148 0.7534 0.2258 0.035 Uiso 1 1 d . . .
H18Y H -0.3716 0.6606 0.2347 0.035 Uiso 1 1 d . . .
O19W O 0.0349(3) 0.7089(3) -0.01482(16) 0.0299(10) Uani 1 1 d . A .
H19X H -0.0246 0.6759 -0.0105 0.045 Uiso 1 1 d . . .
H19Y H 0.0887 0.6700 -0.0106 0.045 Uiso 1 1 d . . .
O20W O -0.0584(5) 0.7043(4) -0.12903(19) 0.0463(13) Uani 1 1 d . A .
H20X H -0.0542 0.7236 -0.1587 0.069 Uiso 1 1 d . . .
H20Y H -0.1245 0.7156 -0.1141 0.069 Uiso 1 1 d . . .
O21W O -0.0562(5) 0.9280(5) -0.0431(2) 0.0572(15) Uani 1 1 d . A .
H21X H -0.0546 0.9902 -0.0487 0.086 Uiso 1 1 d . . .
H21Y H -0.1090 0.9168 -0.0194 0.086 Uiso 1 1 d . . .
O22W O 0.1908(8) 0.6856(6) -0.1362(3) 0.090(3) Uani 1 1 d . A .
H22X H 0.2472 0.6713 -0.1229 0.135 Uiso 1 1 d . . .
H22Y H 0.1600 0.6318 -0.1414 0.135 Uiso 1 1 d . . .
O23W O 0.3034(8) 0.2577(7) 0.3895(4) 0.041(2) Uani 0.50 1 d P . .
H23X H 0.2875 0.2172 0.3686 0.061 Uiso 0.50 1 d P . .
H23Y H 0.2498 0.2996 0.3962 0.061 Uiso 0.50 1 d P . .
O24W O 0.4226(4) 0.1664(6) 0.44585(18) 0.0615(18) Uani 1 1 d . . .
H24X H 0.4418 0.2056 0.4665 0.092 Uiso 1 1 d . . .
H24Y H 0.3842 0.1995 0.4279 0.092 Uiso 1 1 d . . .
O25W O 0.4889(4) 0.5152(3) 0.40572(16) 0.0322(10) Uani 1 1 d . . .
H25X H 0.5557 0.5239 0.4096 0.048 Uiso 1 1 d . . .
H25Y H 0.4490 0.5077 0.4339 0.048 Uiso 1 1 d . . .
O26W O 0.6113(5) 0.1785(5) 0.16721(18) 0.0530(15) Uani 1 1 d . . .
H26X H 0.6744 0.1848 0.1491 0.080 Uiso 1 1 d . . .
H26Y H 0.5896 0.1197 0.1640 0.080 Uiso 1 1 d . . .
O27W O 0.4520(5) 0.2714(5) 0.1220(3) 0.071(2) Uani 1 1 d . . .
H27X H 0.4656 0.3303 0.1116 0.106 Uiso 1 1 d . . .
H27Y H 0.5097 0.2474 0.1318 0.106 Uiso 1 1 d . . .
O28W O 0.1849(4) 0.7522(4) 0.1210(2) 0.0467(13) Uani 1 1 d . . .
H28X H 0.2401 0.7142 0.1099 0.070 Uiso 1 1 d . . .
H28Y H 0.2078 0.7976 0.1375 0.070 Uiso 1 1 d . . .
O29W O 0.0792(4) 0.8456(4) 0.05356(19) 0.0449(13) Uani 1 1 d . . .
H29X H 0.1314 0.8199 0.0668 0.067 Uiso 1 1 d . . .
H29Y H 0.0569 0.8019 0.0359 0.067 Uiso 1 1 d . . .
O30W O 0.1388(4) 0.1989(3) 0.66890(15) 0.0332(10) Uani 1 1 d . . .
H30X H 0.1397 0.1470 0.6518 0.050 Uiso 1 1 d . . .
H30Y H 0.1913 0.2357 0.6554 0.050 Uiso 1 1 d . . .
O31W O 0.2648(5) 0.2318(4) 0.0808(2) 0.0557(15) Uani 1 1 d . . .
H31X H 0.3139 0.2558 0.0954 0.084 Uiso 1 1 d . . .
H31Y H 0.2625 0.2656 0.0547 0.084 Uiso 1 1 d . . .
O32W O 0.6166(6) 0.4099(6) 0.1236(3) 0.091(3) Uani 1 1 d . . .
H32X H 0.6480 0.4519 0.1028 0.137 Uiso 1 1 d . . .
H32Y H 0.6049 0.4364 0.1517 0.137 Uiso 1 1 d . . .
O33W O -0.0121(5) 0.4864(3) 0.09970(17) 0.0426(13) Uani 1 1 d . . .
H33X H -0.0411 0.4828 0.0739 0.064 Uiso 1 1 d . . .
H33Y H 0.0081 0.4283 0.1075 0.064 Uiso 1 1 d . . .
O34W O -0.036(2) 0.282(2) 0.6166(10) 0.066(7) Uiso 0.25 1 d P . .
O35W O 0.765(2) 0.238(2) 0.5824(11) 0.071(7) Uiso 0.25 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Y1A O07W 2.311(4) . ?
Y1A O05W 2.327(3) . ?
Y1A O02W 2.340(4) . ?
Y1A O06W 2.348(4) . ?
Y1A O01W 2.350(4) . ?
Y1A O11A 2.353(4) . ?
Y1A O04W 2.354(4) . ?
Y1A O03W 2.363(4) . ?
Na1A O31A 2.332(4) . ?
Na1A O22A 2.376(4) 2_656 ?
Na1A O08W 2.377(5) . ?
Na1A O09W 2.407(5) . ?
Na1A O10W 2.477(5) . ?
Na1A O11W 2.558(6) . ?
O1A C11A 1.363(6) . ?
O1A H1A 0.8500 . ?
C10A C26A 1.524(7) . ?
C10A C12A 1.525(7) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.399(8) . ?
C11A C16A 1.406(7) . ?
C12A C13A 1.380(7) . ?
C13A C14A 1.399(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.382(8) . ?
C14A S1A 1.765(5) . ?
C15A C16A 1.397(7) . ?
C15A H15A 0.9500 . ?
C16A C4A 1.517(8) . ?
S1A O13A 1.446(4) . ?
S1A O12A 1.462(4) . ?
S1A O11A 1.470(4) . ?
O2A C21A 1.374(6) . ?
O2A H2A 0.8500 . ?
C20A C22A 1.515(7) . ?
C20A C36A 1.533(7) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C26A 1.398(7) . ?
C21A C22A 1.399(7) . ?
C22A C23A 1.393(7) . ?
C23A C24A 1.390(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.380(7) . ?
C24A S2A 1.772(5) . ?
C25A C26A 1.400(7) . ?
C25A H25A 0.9500 . ?
S2A O22A 1.461(4) . ?
S2A O21A 1.463(4) . ?
S2A O23A 1.464(4) . ?
O22A Na1A 2.376(4) 2_656 ?
O3A C31A 1.370(6) . ?
O3A H3A 0.8500 . ?
C30A C32A 1.514(7) . ?
C30A C46A 1.523(7) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C36A 1.391(7) . ?
C31A C32A 1.408(7) . ?
C32A C33A 1.390(7) . ?
C33A C34A 1.391(7) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.386(7) . ?
C34A S3A 1.766(5) . ?
C35A C36A 1.395(7) . ?
C35A H35A 0.9500 . ?
S3A O31A 1.446(4) . ?
S3A O33A 1.458(4) . ?
S3A O32A 1.460(4) . ?
O4A C41A 1.379(6) . ?
O4A H4A 0.8500 . ?
C4A C42A 1.532(7) . ?
C4A H40A 0.9900 . ?
C4A H40B 0.9900 . ?
C41A C42A 1.399(8) . ?
C41A C46A 1.405(8) . ?
C42A C43A 1.389(7) . ?
C43A C44A 1.382(8) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.382(8) . ?
C44A S4A 1.762(5) . ?
C45A C46A 1.387(7) . ?
C45A H45A 0.9500 . ?
S4A O43A 1.432(5) . ?
S4A O42A 1.450(4) . ?
S4A O41A 1.478(4) . ?
Y1B O15W 2.307(3) . ?
Y1B O17W 2.332(4) . ?
Y1B O13W 2.338(3) . ?
Y1B O12W 2.340(4) . ?
Y1B O18W 2.341(4) . ?
Y1B O11B 2.350(4) . ?
Y1B O14W 2.355(4) . ?
Y1B O16W 2.371(4) . ?
Na1B O34B 2.333(15) . ?
Na1B O31B 2.363(6) . ?
Na1B O43B 2.373(4) 2_575 ?
Na1B O21W 2.401(6) . ?
Na1B O19W 2.406(5) . ?
Na1B O22W 2.437(8) . ?
Na1B O20W 2.508(6) . ?
O1B C11B 1.375(6) . ?
O1B H1B 0.8500 . ?
C10B C12B 1.516(7) . ?
C10B C26B 1.528(7) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C16B 1.395(7) . ?
C11B C12B 1.404(7) . ?
C12B C13B 1.396(7) . ?
C13B C14B 1.385(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.391(7) . ?
C14B S1B 1.764(5) . ?
C15B C16B 1.387(7) . ?
C15B H15B 0.9500 . ?
C16B C40B 1.522(7) . ?
S1B O13B 1.454(4) . ?
S1B O12B 1.462(4) . ?
S1B O11B 1.470(4) . ?
O2B C21B 1.376(6) . ?
O2B H2B 0.8500 . ?
C20B C22B 1.516(7) . ?
C20B C36B 1.517(7) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C26B 1.392(7) . ?
C21B C22B 1.402(7) . ?
C22B C23B 1.389(7) . ?
C23B C24B 1.391(7) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.379(7) . ?
C24B S2B 1.762(5) . ?
C25B C26B 1.392(7) . ?
C25B H25B 0.9500 . ?
S2B O23B 1.426(4) . ?
S2B O22B 1.440(5) . ?
S2B O21B 1.441(5) . ?
O3B C31B 1.370(6) . ?
O3B H3B 0.8500 . ?
C30B C46B 1.520(7) . ?
C30B C32B 1.526(6) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.395(7) . ?
C31B C36B 1.404(7) . ?
C32B C33B 1.388(7) . ?
C33B C34B 1.392(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.384(8) . ?
C34B S3B 1.770(5) . ?
C35B C36B 1.393(7) . ?
C35B H35B 0.9500 . ?
S3B O35B 1.247(16) . ?
S3B O31B 1.398(5) . ?
S3B O32B 1.479(5) . ?
S3B O33B 1.507(5) . ?
S3B O34B 1.526(15) . ?
S3B O36B 1.606(15) . ?
O4B C41B 1.372(6) . ?
O4B H4B 0.8500 . ?
C40B C42B 1.520(7) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.394(7) . ?
C41B C46B 1.406(7) . ?
C42B C43B 1.395(7) . ?
C43B C44B 1.388(7) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.385(7) . ?
C44B S4B 1.769(5) . ?
C45B C46B 1.392(7) . ?
C45B H45B 0.9500 . ?
S4B O41B 1.457(4) . ?
S4B O43B 1.458(4) . ?
S4B O42B 1.468(4) . ?
O43B Na1B 2.373(4) 2_575 ?
O01W H01X 0.8499 . ?
O01W H01Y 0.8500 . ?
O02W H02X 0.8501 . ?
O02W H02Y 0.8499 . ?
O03W H03X 0.8500 . ?
O03W H03Y 0.8499 . ?
O04W H04X 0.8499 . ?
O04W H04Y 0.8500 . ?
O05W H05X 0.8499 . ?
O05W H05Y 0.8500 . ?
O06W H06X 0.8500 . ?
O06W H06Y 0.8501 . ?
O07W H07X 0.8499 . ?
O07W H07Y 0.8500 . ?
O08W H08X 0.8500 . ?
O08W H08Y 0.8499 . ?
O09W H09X 0.8499 . ?
O09W H09Y 0.8499 . ?
O10W H10X 0.8500 . ?
O10W H10Y 0.8499 . ?
O11W H11X 0.8501 . ?
O11W H11Y 0.8500 . ?
O12W H12X 0.8499 . ?
O12W H12Y 0.8500 . ?
O13W H13X 0.8500 . ?
O13W H13Y 0.8500 . ?
O14W H14X 0.8500 . ?
O14W H14Y 0.8501 . ?
O15W H15X 0.8499 . ?
O15W H15Y 0.8500 . ?
O16W H16X 0.8501 . ?
O16W H16Y 0.8500 . ?
O17W H17X 0.8499 . ?
O17W H17Y 0.8501 . ?
O18W H18X 0.8500 . ?
O18W H18Y 0.8499 . ?
O19W H19X 0.8500 . ?
O19W H19Y 0.8501 . ?
O20W H20X 0.8500 . ?
O20W H20Y 0.8500 . ?
O21W H21X 0.8500 . ?
O21W H21Y 0.8500 . ?
O22W H22X 0.8499 . ?
O22W H22Y 0.8504 . ?
O23W H23X 0.8497 . ?
O23W H23Y 0.8501 . ?
O24W H24X 0.8500 . ?
O24W H24Y 0.8501 . ?
O25W H25X 0.8501 . ?
O25W H25Y 0.8500 . ?
O26W H26X 0.8472 . ?
O26W H26Y 0.8534 . ?
O27W H27X 0.8502 . ?
O27W H27Y 0.8500 . ?
O28W H28X 0.8500 . ?
O28W H28Y 0.8500 . ?
O29W H29X 0.8500 . ?
O29W H29Y 0.8499 . ?
O30W H30X 0.8497 . ?
O30W H30Y 0.8503 . ?
O31W H31X 0.8501 . ?
O31W H31Y 0.8501 . ?
O32W H32X 0.8500 . ?
O32W H32Y 0.8498 . ?
O33W H33X 0.8500 . ?
O33W H33Y 0.8501 . ?

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
O07W Y1A O05W 145.06(13) . . ?
O07W Y1A O02W 78.84(14) . . ?
O05W Y1A O02W 109.39(13) . . ?
O07W Y1A O06W 73.61(14) . . ?
O05W Y1A O06W 82.24(14) . . ?
O02W Y1A O06W 143.73(13) . . ?
O07W Y1A O01W 137.40(13) . . ?
O05W Y1A O01W 75.29(13) . . ?
O02W Y1A O01W 71.61(13) . . ?
O06W Y1A O01W 143.85(13) . . ?
O07W Y1A O11A 75.23(14) . . ?
O05W Y1A O11A 73.98(13) . . ?
O02W Y1A O11A 76.81(13) . . ?
O06W Y1A O11A 73.72(14) . . ?
O01W Y1A O11A 124.62(13) . . ?
O07W Y1A O04W 116.90(14) . . ?
O05W Y1A O04W 77.21(13) . . ?
O02W Y1A O04W 143.55(13) . . ?
O06W Y1A O04W 71.64(13) . . ?
O01W Y1A O04W 75.95(13) . . ?
O11A Y1A O04W 137.23(13) . . ?
O07W Y1A O03W 71.17(14) . . ?
O05W Y1A O03W 142.21(13) . . ?
O02W Y1A O03W 82.84(13) . . ?
O06W Y1A O03W 109.32(15) . . ?
O01W Y1A O03W 75.23(14) . . ?
O11A Y1A O03W 143.41(13) . . ?
O04W Y1A O03W 73.11(13) . . ?
O31A Na1A O22A 88.19(15) . 2_656 ?
O31A Na1A O08W 87.01(16) . . ?
O22A Na1A O08W 161.88(17) 2_656 . ?
O31A Na1A O09W 176.2(2) . . ?
O22A Na1A O09W 92.69(15) 2_656 . ?
O08W Na1A O09W 91.02(16) . . ?
O31A Na1A O10W 99.78(18) . . ?
O22A Na1A O10W 104.58(16) 2_656 . ?
O08W Na1A O10W 93.46(16) . . ?
O09W Na1A O10W 83.61(17) . . ?
O31A Na1A O11W 70.74(18) . . ?
O22A Na1A O11W 79.46(17) 2_656 . ?
O08W Na1A O11W 82.46(18) . . ?
O09W Na1A O11W 105.76(19) . . ?
O10W Na1A O11W 169.78(19) . . ?
C11A O1A H1A 109.5 . . ?
C26A C10A C12A 111.8(4) . . ?
C26A C10A H10A 109.2 . . ?
C12A C10A H10A 109.2 . . ?
C26A C10A H10B 109.2 . . ?
C12A C10A H10B 109.2 . . ?
H10A C10A H10B 107.9 . . ?
O1A C11A C12A 117.4(5) . . ?
O1A C11A C16A 120.9(5) . . ?
C12A C11A C16A 121.7(5) . . ?
C13A C12A C11A 118.8(5) . . ?
C13A C12A C10A 119.6(5) . . ?
C11A C12A C10A 121.6(5) . . ?
C12A C13A C14A 120.6(5) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C15A C14A C13A 120.1(5) . . ?
C15A C14A S1A 121.4(4) . . ?
C13A C14A S1A 118.5(4) . . ?
C14A C15A C16A 120.9(5) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
C15A C16A C11A 117.9(5) . . ?
C15A C16A C4A 120.0(5) . . ?
C11A C16A C4A 122.1(5) . . ?
O13A S1A O12A 112.0(3) . . ?
O13A S1A O11A 114.3(2) . . ?
O12A S1A O11A 109.4(3) . . ?
O13A S1A C14A 108.3(3) . . ?
O12A S1A C14A 106.7(2) . . ?
O11A S1A C14A 105.6(2) . . ?
S1A O11A Y1A 145.2(2) . . ?
C21A O2A H2A 109.5 . . ?
C22A C20A C36A 113.9(4) . . ?
C22A C20A H20A 108.8 . . ?
C36A C20A H20A 108.8 . . ?
C22A C20A H20B 108.8 . . ?
C36A C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
O2A C21A C26A 120.2(4) . . ?
O2A C21A C22A 117.4(4) . . ?
C26A C21A C22A 122.3(5) . . ?
C23A C22A C21A 118.1(5) . . ?
C23A C22A C20A 120.5(4) . . ?
C21A C22A C20A 121.4(4) . . ?
C24A C23A C22A 120.2(5) . . ?
C24A C23A H23A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
C25A C24A C23A 120.9(5) . . ?
C25A C24A S2A 120.6(4) . . ?
C23A C24A S2A 118.5(4) . . ?
C24A C25A C26A 120.5(5) . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A H25A 119.8 . . ?
C21A C26A C25A 117.8(5) . . ?
C21A C26A C10A 122.6(4) . . ?
C25A C26A C10A 119.5(5) . . ?
O22A S2A O21A 112.2(2) . . ?
O22A S2A O23A 111.8(2) . . ?
O21A S2A O23A 112.4(2) . . ?
O22A S2A C24A 106.4(2) . . ?
O21A S2A C24A 106.1(2) . . ?
O23A S2A C24A 107.4(2) . . ?
S2A O22A Na1A 127.7(2) . 2_656 ?
C31A O3A H3A 109.5 . . ?
C32A C30A C46A 109.6(4) . . ?
C32A C30A H30A 109.7 . . ?
C46A C30A H30A 109.7 . . ?
C32A C30A H30B 109.7 . . ?
C46A C30A H30B 109.7 . . ?
H30A C30A H30B 108.2 . . ?
O3A C31A C36A 121.5(5) . . ?
O3A C31A C32A 116.3(4) . . ?
C36A C31A C32A 122.2(5) . . ?
C33A C32A C31A 118.2(5) . . ?
C33A C32A C30A 120.9(5) . . ?
C31A C32A C30A 120.8(4) . . ?
C32A C33A C34A 120.2(5) . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A H33A 119.9 . . ?
C35A C34A C33A 120.8(5) . . ?
C35A C34A S3A 121.3(4) . . ?
C33A C34A S3A 117.8(4) . . ?
C34A C35A C36A 120.5(5) . . ?
C34A C35A H35A 119.7 . . ?
C36A C35A H35A 119.7 . . ?
C31A C36A C35A 118.2(5) . . ?
C31A C36A C20A 122.1(4) . . ?
C35A C36A C20A 119.7(5) . . ?
O31A S3A O33A 112.4(3) . . ?
O31A S3A O32A 112.5(2) . . ?
O33A S3A O32A 112.2(2) . . ?
O31A S3A C34A 105.6(2) . . ?
O33A S3A C34A 106.1(2) . . ?
O32A S3A C34A 107.4(2) . . ?
S3A O31A Na1A 150.2(3) . . ?
C41A O4A H4A 109.5 . . ?
C16A C4A C42A 112.4(4) . . ?
C16A C4A H40A 109.1 . . ?
C42A C4A H40A 109.1 . . ?
C16A C4A H40B 109.1 . . ?
C42A C4A H40B 109.1 . . ?
H40A C4A H40B 107.8 . . ?
O4A C41A C42A 117.6(5) . . ?
O4A C41A C46A 120.6(5) . . ?
C42A C41A C46A 121.8(5) . . ?
C43A C42A C41A 118.3(5) . . ?
C43A C42A C4A 119.7(5) . . ?
C41A C42A C4A 121.9(5) . . ?
C44A C43A C42A 120.4(5) . . ?
C44A C43A H43A 119.8 . . ?
C42A C43A H43A 119.8 . . ?
C45A C44A C43A 120.8(5) . . ?
C45A C44A S4A 118.0(4) . . ?
C43A C44A S4A 121.0(4) . . ?
C44A C45A C46A 120.6(5) . . ?
C44A C45A H45A 119.7 . . ?
C46A C45A H45A 119.7 . . ?
C45A C46A C41A 118.0(5) . . ?
C45A C46A C30A 118.8(5) . . ?
C41A C46A C30A 123.0(5) . . ?
O43A S4A O42A 112.0(3) . . ?
O43A S4A O41A 113.6(3) . . ?
O42A S4A O41A 109.4(3) . . ?
O43A S4A C44A 108.7(3) . . ?
O42A S4A C44A 106.2(2) . . ?
O41A S4A C44A 106.5(3) . . ?
O15W Y1B O17W 144.64(13) . . ?
O15W Y1B O13W 109.20(13) . . ?
O17W Y1B O13W 87.02(13) . . ?
O15W Y1B O12W 77.93(13) . . ?
O17W Y1B O12W 78.05(14) . . ?
O13W Y1B O12W 71.38(13) . . ?
O15W Y1B O18W 89.21(14) . . ?
O17W Y1B O18W 96.28(14) . . ?
O13W Y1B O18W 142.75(13) . . ?
O12W Y1B O18W 145.63(13) . . ?
O15W Y1B O11B 70.35(13) . . ?
O17W Y1B O11B 144.88(13) . . ?
O13W Y1B O11B 79.33(13) . . ?
O12W Y1B O11B 126.11(13) . . ?
O18W Y1B O11B 76.90(13) . . ?
O15W Y1B O14W 141.88(13) . . ?
O17W Y1B O14W 72.16(13) . . ?
O13W Y1B O14W 73.11(13) . . ?
O12W Y1B O14W 134.23(13) . . ?
O18W Y1B O14W 72.72(13) . . ?
O11B Y1B O14W 72.93(13) . . ?
O15W Y1B O16W 73.68(13) . . ?
O17W Y1B O16W 75.01(13) . . ?
O13W Y1B O16W 143.60(14) . . ?
O12W Y1B O16W 74.03(14) . . ?
O18W Y1B O16W 71.78(14) . . ?
O11B Y1B O16W 131.95(13) . . ?
O14W Y1B O16W 127.74(14) . . ?
O34B Na1B O31B 23.5(4) . . ?
O34B Na1B O43B 88.2(4) . 2_575 ?
O31B Na1B O43B 91.81(18) . 2_575 ?
O34B Na1B O21W 94.2(4) . . ?
O31B Na1B O21W 71.7(2) . . ?
O43B Na1B O21W 81.89(18) 2_575 . ?
O34B Na1B O19W 96.6(4) . . ?
O31B Na1B O19W 87.79(19) . . ?
O43B Na1B O19W 166.58(18) 2_575 . ?
O21W Na1B O19W 85.25(19) . . ?
O34B Na1B O22W 86.7(5) . . ?
O31B Na1B O22W 109.3(3) . . ?
O43B Na1B O22W 97.7(2) 2_575 . ?
O21W Na1B O22W 179.0(3) . . ?
O19W Na1B O22W 95.1(2) . . ?
O34B Na1B O20W 160.4(4) . . ?
O31B Na1B O20W 175.8(2) . . ?
O43B Na1B O20W 87.44(16) 2_575 . ?
O21W Na1B O20W 104.1(2) . . ?
O19W Na1B O20W 91.97(18) . . ?
O22W Na1B O20W 75.0(3) . . ?
C11B O1B H1B 109.5 . . ?
C12B C10B C26B 112.9(4) . . ?
C12B C10B H10C 109.0 . . ?
C26B C10B H10C 109.0 . . ?
C12B C10B H10D 109.0 . . ?
C26B C10B H10D 109.0 . . ?
H10C C10B H10D 107.8 . . ?
O1B C11B C16B 116.5(4) . . ?
O1B C11B C12B 121.4(4) . . ?
C16B C11B C12B 122.1(4) . . ?
C13B C12B C11B 117.8(5) . . ?
C13B C12B C10B 120.1(4) . . ?
C11B C12B C10B 122.0(4) . . ?
C14B C13B C12B 120.2(5) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C13B C14B C15B 121.2(5) . . ?
C13B C14B S1B 121.7(4) . . ?
C15B C14B S1B 117.1(4) . . ?
C16B C15B C14B 119.9(5) . . ?
C16B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
C15B C16B C11B 118.7(5) . . ?
C15B C16B C40B 119.8(4) . . ?
C11B C16B C40B 121.5(4) . . ?
O13B S1B O12B 112.8(2) . . ?
O13B S1B O11B 110.8(2) . . ?
O12B S1B O11B 112.5(2) . . ?
O13B S1B C14B 106.3(2) . . ?
O12B S1B C14B 108.1(2) . . ?
O11B S1B C14B 105.8(2) . . ?
S1B O11B Y1B 144.2(2) . . ?
C21B O2B H2B 109.5 . . ?
C22B C20B C36B 111.5(4) . . ?
C22B C20B H20C 109.3 . . ?
C36B C20B H20C 109.3 . . ?
C22B C20B H20D 109.3 . . ?
C36B C20B H20D 109.3 . . ?
H20C C20B H20D 108.0 . . ?
O2B C21B C26B 117.7(4) . . ?
O2B C21B C22B 120.4(5) . . ?
C26B C21B C22B 122.0(5) . . ?
C23B C22B C21B 117.9(5) . . ?
C23B C22B C20B 118.5(4) . . ?
C21B C22B C20B 123.6(4) . . ?
C22B C23B C24B 120.6(5) . . ?
C22B C23B H23B 119.7 . . ?
C24B C23B H23B 119.7 . . ?
C25B C24B C23B 120.6(5) . . ?
C25B C24B S2B 120.6(4) . . ?
C23B C24B S2B 118.7(4) . . ?
C24B C25B C26B 120.3(5) . . ?
C24B C25B H25B 119.8 . . ?
C26B C25B H25B 119.8 . . ?
C25B C26B C21B 118.6(5) . . ?
C25B C26B C10B 119.4(5) . . ?
C21B C26B C10B 122.0(4) . . ?
O23B S2B O22B 112.1(3) . . ?
O23B S2B O21B 112.7(4) . . ?
O22B S2B O21B 110.1(4) . . ?
O23B S2B C24B 107.0(2) . . ?
O22B S2B C24B 108.5(3) . . ?
O21B S2B C24B 106.1(3) . . ?
C31B O3B H3B 109.5 . . ?
C46B C30B C32B 112.7(4) . . ?
C46B C30B H30C 109.1 . . ?
C32B C30B H30C 109.1 . . ?
C46B C30B H30D 109.1 . . ?
C32B C30B H30D 109.1 . . ?
H30C C30B H30D 107.8 . . ?
O3B C31B C32B 121.4(4) . . ?
O3B C31B C36B 116.6(5) . . ?
C32B C31B C36B 122.1(5) . . ?
C33B C32B C31B 118.4(4) . . ?
C33B C32B C30B 119.4(5) . . ?
C31B C32B C30B 122.2(4) . . ?
C32B C33B C34B 120.3(5) . . ?
C32B C33B H33B 119.9 . . ?
C34B C33B H33B 119.9 . . ?
C35B C34B C33B 120.8(5) . . ?
C35B C34B S3B 119.7(4) . . ?
C33B C34B S3B 119.3(4) . . ?
C34B C35B C36B 120.3(5) . . ?
C34B C35B H35B 119.8 . . ?
C36B C35B H35B 119.8 . . ?
C35B C36B C31B 118.1(5) . . ?
C35B C36B C20B 121.4(4) . . ?
C31B C36B C20B 120.5(4) . . ?
O35B S3B O31B 140.7(7) . . ?
O35B S3B O32B 60.0(7) . . ?
O31B S3B O32B 114.2(3) . . ?
O35B S3B O33B 49.5(7) . . ?
O31B S3B O33B 112.5(3) . . ?
O32B S3B O33B 108.7(3) . . ?
O35B S3B O34B 121.7(9) . . ?
O31B S3B O34B 37.9(6) . . ?
O32B S3B O34B 143.5(6) . . ?
O33B S3B O34B 77.6(6) . . ?
O35B S3B O36B 114.3(9) . . ?
O31B S3B O36B 62.6(6) . . ?
O32B S3B O36B 56.6(6) . . ?
O33B S3B O36B 151.2(6) . . ?
O34B S3B O36B 100.3(8) . . ?
O35B S3B C34B 111.3(7) . . ?
O31B S3B C34B 107.5(3) . . ?
O32B S3B C34B 106.7(3) . . ?
O33B S3B C34B 106.9(3) . . ?
O34B S3B C34B 105.5(6) . . ?
O36B S3B C34B 101.4(6) . . ?
S3B O31B Na1B 149.5(4) . . ?
S3B O34B Na1B 139.9(9) . . ?
C41B O4B H4B 109.5 . . ?
C42B C40B C16B 111.3(4) . . ?
C42B C40B H40C 109.4 . . ?
C16B C40B H40C 109.4 . . ?
C42B C40B H40D 109.4 . . ?
C16B C40B H40D 109.4 . . ?
H40C C40B H40D 108.0 . . ?
O4B C41B C42B 121.5(4) . . ?
O4B C41B C46B 116.3(4) . . ?
C42B C41B C46B 122.2(5) . . ?
C41B C42B C43B 118.1(5) . . ?
C41B C42B C40B 121.9(4) . . ?
C43B C42B C40B 120.0(4) . . ?
C44B C43B C42B 120.1(5) . . ?
C44B C43B H43B 119.9 . . ?
C42B C43B H43B 119.9 . . ?
C45B C44B C43B 121.4(5) . . ?
C45B C44B S4B 118.5(4) . . ?
C43B C44B S4B 120.1(4) . . ?
C44B C45B C46B 119.8(5) . . ?
C44B C45B H45B 120.1 . . ?
C46B C45B H45B 120.1 . . ?
C45B C46B C41B 118.3(5) . . ?
C45B C46B C30B 120.3(5) . . ?
C41B C46B C30B 121.4(4) . . ?
O41B S4B O43B 112.4(2) . . ?
O41B S4B O42B 111.7(2) . . ?
O43B S4B O42B 111.9(2) . . ?
O41B S4B C44B 106.9(2) . . ?
O43B S4B C44B 107.1(2) . . ?
O42B S4B C44B 106.3(2) . . ?
S4B O43B Na1B 132.6(2) . 2_575 ?
Y1A O01W H01X 119.1 . . ?
Y1A O01W H01Y 130.4 . . ?
H01X O01W H01Y 108.4 . . ?
Y1A O02W H02X 129.5 . . ?
Y1A O02W H02Y 121.8 . . ?
H02X O02W H02Y 108.4 . . ?
Y1A O03W H03X 124.3 . . ?
Y1A O03W H03Y 126.0 . . ?
H03X O03W H03Y 108.3 . . ?
Y1A O04W H04X 121.0 . . ?
Y1A O04W H04Y 127.4 . . ?
H04X O04W H04Y 108.4 . . ?
Y1A O05W H05X 132.3 . . ?
Y1A O05W H05Y 119.3 . . ?
H05X O05W H05Y 108.4 . . ?
Y1A O06W H06X 124.9 . . ?
Y1A O06W H06Y 125.0 . . ?
H06X O06W H06Y 108.4 . . ?
Y1A O07W H07X 125.9 . . ?
Y1A O07W H07Y 123.6 . . ?
H07X O07W H07Y 108.4 . . ?
Na1A O08W H08X 119.5 . . ?
Na1A O08W H08Y 122.1 . . ?
H08X O08W H08Y 108.4 . . ?
Na1A O09W H09X 108.3 . . ?
Na1A O09W H09Y 108.4 . . ?
H09X O09W H09Y 108.4 . . ?
Na1A O10W H10X 131.8 . . ?
Na1A O10W H10Y 119.7 . . ?
H10X O10W H10Y 108.5 . . ?
Na1A O11W H11X 127.6 . . ?
Na1A O11W H11Y 124.0 . . ?
H11X O11W H11Y 108.3 . . ?
Y1B O12W H12X 123.4 . . ?
Y1B O12W H12Y 127.5 . . ?
H12X O12W H12Y 108.3 . . ?
Y1B O13W H13X 125.9 . . ?
Y1B O13W H13Y 125.2 . . ?
H13X O13W H13Y 108.4 . . ?
Y1B O14W H14X 121.9 . . ?
Y1B O14W H14Y 124.1 . . ?
H14X O14W H14Y 108.5 . . ?
Y1B O15W H15X 120.4 . . ?
Y1B O15W H15Y 130.4 . . ?
H15X O15W H15Y 108.4 . . ?
Y1B O16W H16X 124.6 . . ?
Y1B O16W H16Y 126.8 . . ?
H16X O16W H16Y 108.3 . . ?
Y1B O17W H17X 123.4 . . ?
Y1B O17W H17Y 118.7 . . ?
H17X O17W H17Y 108.3 . . ?
Y1B O18W H18X 119.7 . . ?
Y1B O18W H18Y 115.2 . . ?
H18X O18W H18Y 108.4 . . ?
Na1B O19W H19X 115.4 . . ?
Na1B O19W H19Y 114.9 . . ?
H19X O19W H19Y 108.3 . . ?
Na1B O20W H20X 108.6 . . ?
Na1B O20W H20Y 107.0 . . ?
H20X O20W H20Y 108.4 . . ?
Na1B O21W H21X 124.3 . . ?
Na1B O21W H21Y 127.3 . . ?
H21X O21W H21Y 108.4 . . ?
Na1B O22W H22X 111.6 . . ?
Na1B O22W H22Y 115.0 . . ?
H22X O22W H22Y 108.2 . . ?
H23X O23W H23Y 108.5 . . ?
H24X O24W H24Y 108.3 . . ?
H25X O25W H25Y 108.2 . . ?
H26X O26W H26Y 108.3 . . ?
H27X O27W H27Y 108.2 . . ?
H28X O28W H28Y 108.3 . . ?
H29X O29W H29Y 108.3 . . ?
H30X O30W H30Y 108.3 . . ?
H31X O31W H31Y 108.4 . . ?
H32X O32W H32Y 108.3 . . ?
H33X O33W H33Y 108.4 . . ?

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
O1A H1A O4A 0.85 1.87 2.721(6) 178.6 .
O2A H2A O1A 0.85 1.87 2.717(5) 177.7 .
C23A H23A O35W 0.95 2.58 3.40(3) 145.0 2_656
O3A H3A O2A 0.85 1.82 2.666(5) 179.3 .
C33A H33A O34W 0.95 2.50 3.31(3) 144.0 .
O4A H4A O3A 0.85 1.89 2.734(5) 176.1 .
O1B H1B O2B 0.85 1.85 2.698(5) 178.4 .
C15B H15B O30W 0.95 2.60 3.544(7) 174.2 2_566
O2B H2B O3B 0.85 1.82 2.671(5) 177.6 .
O3B H3B O4B 0.85 1.82 2.671(5) 177.8 .
O4B H4B O1B 0.85 1.86 2.710(5) 178.9 .
C45B H45B O31W 0.95 2.63 3.476(8) 148.6 1_565
O01W H01X O24W 0.85 1.90 2.688(6) 154.0 .
O01W H01Y O22A 0.85 1.97 2.811(5) 171.5 .
O02W H02X O23W 0.85 2.00 2.728(10) 142.8 .
O02W H02X O24W 0.85 3.02 3.068(7) 85.4 .
O02W H02Y O25W 0.85 2.03 2.725(6) 138.4 .
O03W H03X O43A 0.85 1.98 2.816(6) 166.1 2_666
O03W H03Y O33A 0.85 1.89 2.722(6) 166.7 2_656
O04W H04X O41B 0.85 1.88 2.718(5) 171.3 1_645
O04W H04Y O32A 0.85 1.92 2.761(5) 172.1 2_656
O05W H05X O26W 0.85 1.92 2.737(6) 161.8 .
O05W H05Y O21A 0.85 1.91 2.738(5) 165.3 .
O06W H06X O42B 0.85 1.89 2.712(5) 162.1 1_645
O06W H06Y O12B 0.85 1.95 2.797(6) 172.8 1_655
O07W H07X O13B 0.85 1.84 2.656(5) 160.7 1_655
O07W H07Y O41A 0.85 1.92 2.688(5) 150.1 2_666
O08W H08X O42A 0.85 1.93 2.773(6) 172.3 .
O08W H08Y O43A 0.85 2.17 2.954(6) 153.6 2_666
O09W H09X O23A 0.85 2.15 2.880(6) 144.1 2_656
O09W H09Y O25W 0.85 2.10 2.909(6) 159.0 2_666
O10W H10X O41A 0.85 2.13 2.916(6) 153.4 .
O10W H10Y O13A 0.85 2.48 3.046(6) 125.1 2_666
O11W H11X O33A 0.85 1.91 2.758(7) 174.4 2_656
O11W H11Y O24W 0.85 2.26 3.086(10) 163.0 2_656
O12W H12X O29W 0.85 1.84 2.683(6) 172.7 .
O12W H12Y O43B 0.85 1.97 2.806(5) 169.2 .
O13W H13X O33W 0.85 1.87 2.717(6) 172.0 .
O13W H13Y O28W 0.85 1.89 2.725(6) 166.8 .
O14W H14X O12A 0.85 2.19 2.940(6) 146.4 1_455
O14W H14Y O21B 0.85 1.95 2.792(6) 171.1 2_565
O15W H15X O30W 0.85 1.90 2.708(6) 157.7 2_566
O15W H15Y O41B 0.85 1.89 2.740(5) 177.5 .
O16W H16X O21A 0.85 1.89 2.729(5) 169.3 1_465
O16W H16Y O33B 0.85 1.92 2.758(7) 169.4 2_575
O16W H16Y O35B 0.85 1.96 2.758(16) 155.1 2_575
O17W H17X O21B 0.85 2.31 3.073(7) 150.1 2_565
O17W H17X O22B 0.85 2.34 3.088(8) 147.2 2_565
O17W H17Y O32B 0.85 1.84 2.673(7) 166.4 2_575
O17W H17Y O35B 0.85 2.26 2.900(16) 132.4 2_575
O18W H18X O23A 0.85 2.00 2.756(5) 148.5 1_465
O18W H18Y O12A 0.85 2.40 2.913(6) 119.6 1_455
O18W H18Y O13A 0.85 2.39 3.214(6) 163.6 1_455
O19W H19X O22B 0.85 2.07 2.878(7) 159.5 2_565
O19W H19Y O23B 0.85 2.09 2.773(6) 137.3 .
O20W H20X O42B 0.85 2.00 2.770(7) 149.4 2_575
O20W H20Y O31W 0.85 1.92 2.757(9) 168.5 2_565
O21W H21X O29W 0.85 2.23 3.071(9) 169.5 2_575
O21W H21Y O32B 0.85 2.00 2.840(8) 168.5 2_575
O21W H21Y O36B 0.85 1.44 2.020(17) 121.6 2_575
O22W H22X O32W 0.85 1.96 2.718(12) 147.9 2_665
O22W H22Y O33W 0.85 2.55 3.253(11) 140.7 2_565
O24W H24X O08W 0.85 1.99 2.839(7) 176.2 .
O24W H24Y O23W 0.85 1.73 2.580(11) 175.3 .
O25W H25X O10W 0.85 2.60 3.166(7) 124.8 2_666
O25W H25Y O42A 0.85 1.94 2.771(6) 166.8 .
O26W H26X O34B 0.85 2.39 3.069(17) 137.0 2_665
O26W H26X O22W 0.85 2.41 3.063(12) 134.3 2_665
O26W H26Y O33B 0.85 2.22 2.769(8) 122.1 2_665
O27W H27X O32W 0.85 2.23 2.783(10) 122.8 .
O27W H27Y O26W 0.85 1.92 2.746(9) 164.9 .
O29W H29X O28W 0.85 1.94 2.715(8) 151.5 .
O29W H29Y O19W 0.85 1.95 2.787(7) 167.4 .
O30W H30X O32A 0.85 2.04 2.878(6) 170.0 .
O30W H30Y O10W 0.85 2.08 2.929(7) 171.9 .
O31W H31X O27W 0.85 1.97 2.785(8) 161.6 .
O31W H31Y O22B 0.85 2.07 2.871(7) 156.5 .
O32W H32X O21B 0.85 1.85 2.704(11) 179.6 2_665
O32W H32Y O12A 0.85 1.91 2.756(9) 179.4 .
O33W H33X O23B 0.85 2.22 3.068(6) 176.7 2_565
O33W H33Y O20W 0.85 1.99 2.838(7) 176.6 2_565

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         2.957
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.133



