# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 182/1188

#======================================================
data_global
#======================================================

# 1. SUBMISSION DETAILS

_publ_contact_author         
;
	Ephritikhine, Michel
	CEA-Saclay, SCM (CNRS URA 331)
	B\^at. 125
	91191 Gif-sur-Yvette Cedex
	France
;
_publ_contact_author_phone      '16(1)69 08 32 22'
_publ_contact_author_fax        '16(1)69 08 66 40'
_publ_contact_author_email      ?
_publ_requested_journal         ?
_publ_requested_coeditor_name   ?
_publ_contact_letter
;
Please register the new crystal structure contained in this 
CIF file in your data bank for publication 
in Chem. Comm.

; 
_publ_section_title
;
Influence of the Oxidation State and Coordination on the 
Cleavage of the C-S Bond in Uranium Thiolate compounds

;
loop_

_publ_author_name
_publ_author_address
'Ventelon, Lionel'
;       CEA-Saclay, SCM (CNRS URA 331)
	B\^at. 125
	91191 Gif-sur-Yvette Cedex
	France
;
'Lescop, Christophe'
;       CEA-Saclay, SCM (CNRS URA 331)
	B\^at. 125
	91191 Gif-sur-Yvette Cedex
	France
;
'Lance, Monique'
;       CEA-Saclay, SCM (CNRS URA 331)
	B\^at. 125
	91191 Gif-sur-Yvette Cedex
	France
;
'Leverd, Pascal C.'
;       CEA-Saclay, SCM (CNRS URA 331)
	B\^at. 125
	91191 Gif-sur-Yvette Cedex
	France
;
'Nierlich, Martine'
;       CEA-Saclay, SCM (CNRS URA 331)
	B\^at. 125
	91191 Gif-sur-Yvette Cedex
	France
;
'Ephritikhine, Michel'
;       CEA-Saclay, SCM (CNRS URA 331)
	B\^at. 125
	91191 Gif-sur-Yvette Cedex
	France

;

data_struc 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C36 H63 Na O6 S2 U' 
_chemical_formula_weight          917.00 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'U'  'U'  -9.6767   9.6646 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Na'  'Na'   0.0362   0.0249 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M     'P 2(1)/c'

loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    19.174(4) 
_cell_length_b                    18.548(4) 
_cell_length_c                    23.132(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  103.31(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      8005.5(28) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     'about 1000' 
_cell_measurement_theta_min     2.79
_cell_measurement_theta_max       28.19
_exptl_crystal_description        irregular
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.2 
_exptl_crystal_size_mid           0.1 
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.522 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              3696 
_exptl_absorpt_coefficient_mu     4.210 
_exptl_absorpt_correction_type    no
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
Unit cell dimensions were determined from more than a thousand
reflections in all the angular range, taken from ten frames
with \f steps of 2\%.A 180\% range in \f was scanned during 
data collection  with 2\%\f steps.The crystal to detector distance was
28mm.
; 
 _diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method        '\f rotation scans with 2\%steps' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             31073 
_diffrn_reflns_av_R_equivalents   0.075 
_diffrn_reflns_av_sigmaI/netI     0.0639 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          5.10 
_diffrn_reflns_theta_max          20.82 
_reflns_number_total              8203 
_reflns_number_observed           5896 
_reflns_observed_criterion        >2sigma(I) 
_computing_data_collection        'DENZO(Otwinowski& Minor,1997' 
_computing_cell_refinement        'DENZO(Otwinowski& Minor,1997' 
_computing_data_reduction         'DENZO(Otwinowski& Minor,1997'  
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1990)'
_computing_molecular_graphics     'SHELXTL (Bruker,1997)'
_computing_publication_material    'SHELXTL (Bruker,1997)'
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 9 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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          8142 
_refine_ls_number_parameters      808 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0594 
_refine_ls_R_factor_obs           0.0334 
_refine_ls_wR_factor_all          0.0748 
_refine_ls_wR_factor_obs          0.0641 
_refine_ls_goodness_of_fit_all    0.970 
_refine_ls_goodness_of_fit_obs    1.071 
_refine_ls_restrained_S_all       1.043 
_refine_ls_restrained_S_obs       1.071 
_refine_ls_shift/esd_max          -0.011 
_refine_ls_shift/esd_mean         0.000 
_refine_diff_density_max    0.829 
_refine_diff_density_min   -0.782 
_refine_diff_density_rms    0.094

 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
U1 U 0.340007(13) 0.42931(2) 0.668300(13) 0.02092(10) Uani 1 d . . 
U2 U 0.110335(13) 0.92106(2) 0.660638(13) 0.02190(11) Uani 1 d . . 
S1 S 0.39405(10) 0.52200(11) 0.59711(10) 0.0291(5) Uani 1 d . . 
S2 S 0.38083(10) 0.48642(12) 0.76709(9) 0.0305(6) Uani 1 d . . 
S3 S 0.02061(10) 1.02971(11) 0.61329(9) 0.0275(5) Uani 1 d . . 
S4 S 0.13094(10) 0.95040(12) 0.76702(10) 0.0367(6) Uani 1 d . . 
Na1 Na 0.43820(14) 0.5275(2) 0.90108(14) 0.0353(8) Uani 1 d . . 
O1 O 0.5089(2) 0.6195(3) 0.8601(2) 0.0284(13) Uani 1 d . . 
O2 O 0.3778(3) 0.6712(3) 0.8818(2) 0.0371(15) Uani 1 d . . 
O3 O 0.3085(3) 0.5401(3) 0.8899(2) 0.0354(15) Uani 1 d . . 
O4 O 0.3706(3) 0.4152(3) 0.9446(2) 0.041(2) Uani 1 d . . 
O5 O 0.5197(3) 0.4057(3) 0.9955(2) 0.0335(14) Uani 1 d . . 
O6 O 0.5661(2) 0.4872(3) 0.9057(2) 0.0286(14) Uani 1 d . . 
C1 C 0.4447(4) 0.3315(4) 0.7231(4) 0.026(2) Uani 1 d . . 
C2 C 0.3841(3) 0.2891(4) 0.6972(4) 0.027(2) Uani 1 d . . 
C3 C 0.3741(4) 0.2918(4) 0.6348(4) 0.026(2) Uani 1 d . . 
C4 C 0.4280(4) 0.3371(4) 0.6216(4) 0.024(2) Uani 1 d . . 
C5 C 0.4704(4) 0.3630(4) 0.6763(4) 0.024(2) Uani 1 d . . 
C6 C 0.4802(4) 0.3359(5) 0.7880(4) 0.040(2) Uani 1 d . . 
H6A H 0.4519(4) 0.3101(5) 0.8105(4) 0.060 Uiso 1 calc R . 
H6B H 0.4842(4) 0.3854(5) 0.8002(4) 0.060 Uiso 1 calc R . 
H6C H 0.5271(4) 0.3148(5) 0.7948(4) 0.060 Uiso 1 calc R . 
C7 C 0.3436(4) 0.2432(4) 0.7328(4) 0.032(2) Uani 1 d . . 
H7A H 0.3617(4) 0.2524(4) 0.7744(4) 0.049 Uiso 1 calc R . 
H7B H 0.3499(4) 0.1932(4) 0.7248(4) 0.049 Uiso 1 calc R . 
H7C H 0.2936(4) 0.2551(4) 0.7219(4) 0.049 Uiso 1 calc R . 
C8 C 0.3259(4) 0.2453(4) 0.5900(4) 0.031(2) Uani 1 d . . 
H8A H 0.3297(4) 0.2589(4) 0.5508(4) 0.047 Uiso 1 calc R . 
H8B H 0.2773(4) 0.2513(4) 0.5934(4) 0.047 Uiso 1 calc R . 
H8C H 0.3397(4) 0.1957(4) 0.5970(4) 0.047 Uiso 1 calc R . 
C9 C 0.4400(4) 0.3515(4) 0.5604(4) 0.036(2) Uani 1 d . . 
H9A H 0.4796(4) 0.3841(4) 0.5634(4) 0.054 Uiso 1 calc R . 
H9B H 0.3976(4) 0.3727(4) 0.5360(4) 0.054 Uiso 1 calc R . 
H9C H 0.4503(4) 0.3070(4) 0.5429(4) 0.054 Uiso 1 calc R . 
C10 C 0.5364(4) 0.4093(4) 0.6834(4) 0.037(2) Uani 1 d . . 
H10A H 0.5422(4) 0.4238(4) 0.6449(4) 0.056 Uiso 1 calc R . 
H10B H 0.5777(4) 0.3822(4) 0.7033(4) 0.056 Uiso 1 calc R . 
H10C H 0.5314(4) 0.4512(4) 0.7064(4) 0.056 Uiso 1 calc R . 
C11 C 0.2033(3) 0.4283(5) 0.6878(3) 0.026(2) Uani 1 d . . 
C12 C 0.1977(3) 0.3749(5) 0.6418(4) 0.031(2) Uani 1 d . . 
C13 C 0.2045(3) 0.4128(5) 0.5898(4) 0.025(2) Uani 1 d . . 
C14 C 0.2104(3) 0.4869(5) 0.6026(4) 0.025(2) Uani 1 d . . 
C15 C 0.2101(3) 0.4963(5) 0.6635(4) 0.029(2) Uani 1 d . . 
C16 C 0.1948(4) 0.4143(5) 0.7502(4) 0.041(2) Uani 1 d . . 
H16A H 0.1911(4) 0.3633(5) 0.7562(4) 0.062 Uiso 1 calc R . 
H16B H 0.1522(4) 0.4377(5) 0.7558(4) 0.062 Uiso 1 calc R . 
H16C H 0.2356(4) 0.4329(5) 0.7783(4) 0.062 Uiso 1 calc R . 
C17 C 0.1733(4) 0.2988(5) 0.6454(4) 0.051(3) Uani 1 d . . 
H17A H 0.1737(4) 0.2872(5) 0.6859(4) 0.077 Uiso 1 calc R . 
H17B H 0.2050(4) 0.2669(5) 0.6311(4) 0.077 Uiso 1 calc R . 
H17C H 0.1256(4) 0.2935(5) 0.6214(4) 0.077 Uiso 1 calc R . 
C18 C 0.1943(4) 0.3819(6) 0.5286(4) 0.053(3) Uani 1 d . . 
H18A H 0.1918(4) 0.3303(6) 0.5305(4) 0.080 Uiso 1 calc R . 
H18B H 0.2340(4) 0.3954(6) 0.5120(4) 0.080 Uiso 1 calc R . 
H18C H 0.1507(4) 0.4002(6) 0.5039(4) 0.080 Uiso 1 calc R . 
C19 C 0.2071(4) 0.5446(5) 0.5572(4) 0.046(3) Uani 1 d . . 
H19A H 0.2124(4) 0.5909(5) 0.5764(4) 0.069 Uiso 1 calc R . 
H19B H 0.1618(4) 0.5425(5) 0.5290(4) 0.069 Uiso 1 calc R . 
H19C H 0.2452(4) 0.5377(5) 0.5371(4) 0.069 Uiso 1 calc R . 
C20 C 0.2093(4) 0.5659(4) 0.6968(4) 0.036(2) Uani 1 d . . 
H20A H 0.2148(4) 0.6057(4) 0.6718(4) 0.054 Uiso 1 calc R . 
H20B H 0.2479(4) 0.5660(4) 0.7316(4) 0.054 Uiso 1 calc R . 
H20C H 0.1645(4) 0.5704(4) 0.7084(4) 0.054 Uiso 1 calc R . 
C21 C 0.4650(4) 0.6687(4) 0.8190(4) 0.030(2) Uani 1 d . . 
H21A H 0.4322(4) 0.6421(4) 0.7882(4) 0.036 Uiso 1 calc R . 
H21B H 0.4947(4) 0.6992(4) 0.8005(4) 0.036 Uiso 1 calc R . 
C22 C 0.4244(4) 0.7132(5) 0.8535(4) 0.038(2) Uani 1 d . . 
H22A H 0.4581(4) 0.7397(5) 0.8838(4) 0.046 Uiso 1 calc R . 
H22B H 0.3957(4) 0.7481(5) 0.8271(4) 0.046 Uiso 1 calc R . 
C23 C 0.3123(4) 0.6529(5) 0.8426(4) 0.037(2) Uani 1 d . . 
H23A H 0.3212(4) 0.6277(5) 0.8083(4) 0.045 Uiso 1 calc R . 
H23B H 0.2851(4) 0.6962(5) 0.8289(4) 0.045 Uiso 1 calc R . 
C24 C 0.2706(4) 0.6055(5) 0.8750(4) 0.038(2) Uani 1 d . . 
H24A H 0.2644(4) 0.6294(5) 0.9108(4) 0.045 Uiso 1 calc R . 
H24B H 0.2235(4) 0.5958(5) 0.8500(4) 0.045 Uiso 1 calc R . 
C25 C 0.2664(4) 0.4835(5) 0.9055(4) 0.042(3) Uani 1 d . . 
H25A H 0.2193(4) 0.4834(5) 0.8789(4) 0.051 Uiso 1 calc R . 
H25B H 0.2606(4) 0.4906(5) 0.9457(4) 0.051 Uiso 1 calc R . 
C26 C 0.3024(4) 0.4143(5) 0.9014(4) 0.042(2) Uani 1 d . . 
H26A H 0.2730(4) 0.3747(5) 0.9097(4) 0.050 Uiso 1 calc R . 
H26B H 0.3101(4) 0.4079(5) 0.8617(4) 0.050 Uiso 1 calc R . 
C27 C 0.4079(4) 0.3493(5) 0.9468(4) 0.045(3) Uani 1 d . . 
H27A H 0.4251(4) 0.3431(5) 0.9108(4) 0.053 Uiso 1 calc R . 
H27B H 0.3762(4) 0.3095(5) 0.9499(4) 0.053 Uiso 1 calc R . 
C28 C 0.4700(4) 0.3504(5) 0.9999(4) 0.043(2) Uani 1 d . . 
H28A H 0.4523(4) 0.3579(5) 1.0355(4) 0.051 Uiso 1 calc R . 
H28B H 0.4941(4) 0.3041(5) 1.0034(4) 0.051 Uiso 1 calc R . 
C29 C 0.5716(4) 0.3811(5) 0.9643(4) 0.038(2) Uani 1 d . . 
H29A H 0.5478(4) 0.3558(5) 0.9285(4) 0.045 Uiso 1 calc R . 
H29B H 0.6047(4) 0.3479(5) 0.9891(4) 0.045 Uiso 1 calc R . 
C30 C 0.6116(4) 0.4444(5) 0.9486(4) 0.038(2) Uani 1 d . . 
H30A H 0.6304(4) 0.4728(5) 0.9840(4) 0.045 Uiso 1 calc R . 
H30B H 0.6518(4) 0.4278(5) 0.9332(4) 0.045 Uiso 1 calc R . 
C31 C 0.6067(4) 0.5397(5) 0.8818(4) 0.037(2) Uani 1 d . . 
H31A H 0.6428(4) 0.5157(5) 0.8655(4) 0.044 Uiso 1 calc R . 
H31B H 0.6308(4) 0.5719(5) 0.9131(4) 0.044 Uiso 1 calc R . 
C32 C 0.5582(4) 0.5814(5) 0.8347(4) 0.033(2) Uani 1 d . . 
H32A H 0.5857(4) 0.6149(5) 0.8167(4) 0.040 Uiso 1 calc R . 
H32B H 0.5327(4) 0.5490(5) 0.8041(4) 0.040 Uiso 1 calc R . 
C33 C 0.4246(4) 0.6119(4) 0.6250(4) 0.030(2) Uani 1 d . . 
C34 C 0.4937(4) 0.6052(5) 0.6727(4) 0.039(2) Uani 1 d . . 
H34A H 0.5290(4) 0.5804(5) 0.6567(4) 0.058 Uiso 1 calc R . 
H34B H 0.4847(4) 0.5785(5) 0.7058(4) 0.058 Uiso 1 calc R . 
H34C H 0.5110(4) 0.6524(5) 0.6857(4) 0.058 Uiso 1 calc R . 
C35 C 0.3699(4) 0.6511(4) 0.6518(4) 0.041(2) Uani 1 d . . 
H35A H 0.3257(4) 0.6558(4) 0.6224(4) 0.062 Uiso 1 calc R . 
H35B H 0.3877(4) 0.6981(4) 0.6650(4) 0.062 Uiso 1 calc R . 
H35C H 0.3616(4) 0.6241(4) 0.6850(4) 0.062 Uiso 1 calc R . 
C36 C 0.4398(5) 0.6555(5) 0.5727(4) 0.061(3) Uani 1 d . . 
H36A H 0.3965(5) 0.6600(5) 0.5423(4) 0.091 Uiso 1 calc R . 
H36B H 0.4755(5) 0.6312(5) 0.5569(4) 0.091 Uiso 1 calc R . 
H36C H 0.4568(5) 0.7026(5) 0.5863(4) 0.091 Uiso 1 calc R . 
C37 C -0.0191(4) 1.0870(4) 0.6640(3) 0.021(2) Uani 1 d . . 
C38 C -0.0723(4) 1.1352(5) 0.6225(4) 0.046(3) Uani 1 d . . 
H38A H -0.0473(4) 1.1640(5) 0.5992(4) 0.070 Uiso 1 calc R . 
H38B H -0.0956(4) 1.1662(5) 0.6454(4) 0.070 Uiso 1 calc R . 
H38C H -0.1074(4) 1.1059(5) 0.5966(4) 0.070 Uiso 1 calc R . 
C39 C -0.0570(4) 1.0408(5) 0.7014(4) 0.036(2) Uani 1 d . . 
H39A H -0.0226(4) 1.0108(5) 0.7273(4) 0.054 Uiso 1 calc R . 
H39B H -0.0921(4) 1.0111(5) 0.6759(4) 0.054 Uiso 1 calc R . 
H39C H -0.0803(4) 1.0713(5) 0.7247(4) 0.054 Uiso 1 calc R . 
C40 C 0.0383(4) 1.1326(5) 0.7039(4) 0.046(3) Uani 1 d . . 
H40A H 0.0716(4) 1.1017(5) 0.7299(4) 0.069 Uiso 1 calc R . 
H40B H 0.0163(4) 1.1646(5) 0.7271(4) 0.069 Uiso 1 calc R . 
H40C H 0.0633(4) 1.1602(5) 0.6799(4) 0.069 Uiso 1 calc R . 
C41 C 0.2512(4) 0.9014(4) 0.6498(4) 0.028(2) Uani 1 d . . 
C42 C 0.2121(3) 0.9117(5) 0.5905(3) 0.027(2) Uani 1 d . . 
C43 C 0.1865(4) 0.9843(4) 0.5845(4) 0.027(2) Uani 1 d . . 
C44 C 0.2103(4) 1.0184(4) 0.6407(4) 0.028(2) Uani 1 d . . 
C45 C 0.2504(4) 0.9684(5) 0.6799(4) 0.027(2) Uani 1 d . . 
C46 C 0.2949(4) 0.8359(5) 0.6756(4) 0.050(3) Uani 1 d . . 
H46A H 0.3155(4) 0.8438(5) 0.7170(4) 0.075 Uiso 1 calc R . 
H46B H 0.3324(4) 0.8281(5) 0.6550(4) 0.075 Uiso 1 calc R . 
H46C H 0.2643(4) 0.7942(5) 0.6710(4) 0.075 Uiso 1 calc R . 
C47 C 0.2090(4) 0.8611(5) 0.5398(4) 0.045(3) Uani 1 d . . 
H47A H 0.1788(4) 0.8811(5) 0.5045(4) 0.068 Uiso 1 calc R . 
H47B H 0.1898(4) 0.8157(5) 0.5487(4) 0.068 Uiso 1 calc R . 
H47C H 0.2564(4) 0.8540(5) 0.5337(4) 0.068 Uiso 1 calc R . 
C48 C 0.1471(4) 1.0193(5) 0.5277(4) 0.047(3) Uani 1 d . . 
H48A H 0.1375(4) 0.9841(5) 0.4965(4) 0.070 Uiso 1 calc R . 
H48B H 0.1759(4) 1.0573(5) 0.5173(4) 0.070 Uiso 1 calc R . 
H48C H 0.1027(4) 1.0389(5) 0.5331(4) 0.070 Uiso 1 calc R . 
C49 C 0.2014(4) 1.0963(4) 0.6521(5) 0.051(3) Uani 1 d . . 
H49A H 0.1712(4) 1.1181(4) 0.6176(5) 0.077 Uiso 1 calc R . 
H49B H 0.2475(4) 1.1195(4) 0.6605(5) 0.077 Uiso 1 calc R . 
H49C H 0.1800(4) 1.1018(4) 0.6854(5) 0.077 Uiso 1 calc R . 
C50 C 0.2927(4) 0.9864(5) 0.7421(4) 0.046(3) Uani 1 d . . 
H50A H 0.3158(4) 0.9437(5) 0.7606(4) 0.069 Uiso 1 calc R . 
H50B H 0.2609(4) 1.0049(5) 0.7650(4) 0.069 Uiso 1 calc R . 
H50C H 0.3283(4) 1.0221(5) 0.7399(4) 0.069 Uiso 1 calc R . 
C51 C -0.0171(4) 0.8395(4) 0.6339(4) 0.028(2) Uani 1 d . . 
C52 C 0.0182(4) 0.8186(4) 0.6917(4) 0.021(2) Uani 1 d . . 
C53 C 0.0820(3) 0.7811(4) 0.6878(4) 0.024(2) Uani 1 d . . 
C54 C 0.0845(3) 0.7780(4) 0.6279(3) 0.022(2) Uani 1 d . . 
C55 C 0.0236(4) 0.8147(4) 0.5930(4) 0.029(2) Uani 1 d . . 
C56 C -0.0903(3) 0.8728(4) 0.6151(4) 0.033(2) Uani 1 d . . 
H56A H -0.1012(3) 0.8817(4) 0.5731(4) 0.049 Uiso 1 calc R . 
H56B H -0.0912(3) 0.9175(4) 0.6359(4) 0.049 Uiso 1 calc R . 
H56C H -0.1253(3) 0.8405(4) 0.6244(4) 0.049 Uiso 1 calc R . 
C57 C -0.0089(4) 0.8284(5) 0.7474(4) 0.038(2) Uani 1 d . . 
H57A H 0.0256(4) 0.8094(5) 0.7808(4) 0.057 Uiso 1 calc R . 
H57B H -0.0535(4) 0.8033(5) 0.7434(4) 0.057 Uiso 1 calc R . 
H57C H -0.0160(4) 0.8788(5) 0.7536(4) 0.057 Uiso 1 calc R . 
C58 C 0.1338(4) 0.7457(4) 0.7389(4) 0.033(2) Uani 1 d . . 
H58A H 0.1199(4) 0.7562(4) 0.7753(4) 0.050 Uiso 1 calc R . 
H58B H 0.1812(4) 0.7639(4) 0.7410(4) 0.050 Uiso 1 calc R . 
H58C H 0.1333(4) 0.6945(4) 0.7328(4) 0.050 Uiso 1 calc R . 
C59 C 0.1337(4) 0.7293(5) 0.6027(4) 0.041(2) Uani 1 d . . 
H59A H 0.1256(4) 0.7368(5) 0.5607(4) 0.061 Uiso 1 calc R . 
H59B H 0.1239(4) 0.6798(5) 0.6104(4) 0.061 Uiso 1 calc R . 
H59C H 0.1827(4) 0.7403(5) 0.6212(4) 0.061 Uiso 1 calc R . 
C60 C 0.0021(4) 0.8230(5) 0.5271(3) 0.035(2) Uani 1 d . . 
H60A H -0.0414(4) 0.8506(5) 0.5165(3) 0.052 Uiso 1 calc R . 
H60B H -0.0055(4) 0.7763(5) 0.5088(3) 0.052 Uiso 1 calc R . 
H60C H 0.0394(4) 0.8476(5) 0.5134(3) 0.052 Uiso 1 calc R . 
Na2 Na 0.1632(2) 0.9933(2) 0.88315(15) 0.0500(10) Uani 1 d . . 
O10 O 0.2643(5) 1.1222(5) 0.9009(5) 0.121(4) Uani 1 d . . 
O11 O 0.3081(3) 0.9830(4) 0.9017(3) 0.065(2) Uani 1 d . . 
O12 O 0.2180(6) 0.8699(5) 0.9245(3) 0.093(3) Uani 1 d . . 
C67 C 0.3307(5) 1.1020(6) 0.8906(5) 0.064(3) Uani 1 d . . 
H67A H 0.3652(5) 1.1404(6) 0.9030(5) 0.077 Uiso 1 calc R . 
H67B H 0.3262(5) 1.0935(6) 0.8486(5) 0.077 Uiso 1 calc R . 
C68 C 0.3553(5) 1.0367(7) 0.9239(5) 0.070(3) Uani 1 d . . 
H68A H 0.4030(5) 1.0242(7) 0.9197(5) 0.084 Uiso 1 calc R . 
H68B H 0.3571(5) 1.0440(7) 0.9657(5) 0.084 Uiso 1 calc R . 
C69 C 0.3333(6) 0.9127(8) 0.9279(5) 0.077(4) Uani 1 d . . 
H69A H 0.3775(6) 0.8996(8) 0.9171(5) 0.092 Uiso 1 calc R . 
H69B H 0.3426(6) 0.9156(8) 0.9709(5) 0.092 Uiso 1 calc R . 
C70 C 0.2791(10) 0.8589(8) 0.9064(6) 0.108(5) Uani 1 d . . 
H70A H 0.2682(10) 0.8587(8) 0.8633(6) 0.129 Uiso 1 calc R . 
H70B H 0.2980(10) 0.8118(8) 0.9200(6) 0.129 Uiso 1 calc R . 
O8A O 0.0308(7) 1.0054(9) 0.9154(6) 0.052(4) Uiso 0.50 d P . 
O8B O 0.0359(7) 1.0502(9) 0.9046(7) 0.062(4) Uiso 0.50 d P . 
O9A O 0.0985(8) 1.1154(8) 0.8727(6) 0.059(4) Uiso 0.50 d P . 
O9B O 0.1307(7) 1.1253(8) 0.8582(6) 0.051(4) Uiso 0.50 d P . 
C62 C -0.0072(7) 0.9446(9) 0.9138(7) 0.102(4) Uiso 1 d . . 
C63A C -0.0032(11) 1.0692(13) 0.8682(9) 0.058(5) Uiso 0.50 d P . 
C63B C -0.0214(13) 1.0099(14) 0.8894(11) 0.078(7) Uiso 0.50 d P . 
C64 C 0.0310(7) 1.1246(8) 0.8790(6) 0.091(4) Uiso 1 d . . 
C64B C 0.0937(12) 1.1730(14) 0.8752(10) 0.069(6) Uiso 0.50 d P . 
C65A C 0.1518(10) 1.1848(11) 0.8670(9) 0.049(5) Uiso 0.50 d P . 
C65B C 0.1911(11) 1.1653(11) 0.8352(10) 0.057(6) Uiso 0.50 d P . 
C66 C 0.2352(11) 1.1749(12) 0.8642(10) 0.155(7) Uiso 1 d . . 
C71 C 0.1648(10) 0.8100(7) 0.9154(7) 0.121(6) Uani 1 d . . 
O7 O 0.0730(8) 0.8950(9) 0.9133(7) 0.196(6) Uiso 1 d . . 
C61A C 0.0172(11) 0.8975(13) 0.9482(11) 0.071(7) Uiso 0.50 d P . 
C72 C 0.0965(9) 0.8450(10) 0.9320(8) 0.140(8) Uani 1 d . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
U1 0.0189(2) 0.0209(2) 0.0226(2) -0.0009(2) 0.00405(13) 0.00127(14) 
U2 0.0206(2) 0.0224(2) 0.0230(2) 0.0009(2) 0.00553(13) 0.00133(14) 
S1 0.0327(12) 0.0254(14) 0.0295(14) -0.0005(11) 0.0081(10) -0.0023(9) 
S2 0.0263(11) 0.0353(14) 0.0303(14) -0.0028(11) 0.0073(10) 0.0029(9) 
S3 0.0277(11) 0.0286(13) 0.0276(14) 0.0022(11) 0.0093(10) 0.0059(9) 
S4 0.0380(12) 0.043(2) 0.0294(15) -0.0017(11) 0.0076(10) -0.0014(10) 
Na1 0.028(2) 0.040(2) 0.040(2) 0.002(2) 0.0117(15) -0.0030(15) 
O1 0.025(3) 0.033(4) 0.026(4) 0.004(3) 0.004(3) -0.001(3) 
O2 0.040(3) 0.036(4) 0.031(4) -0.007(3) -0.001(3) -0.001(3) 
O3 0.026(3) 0.041(4) 0.041(4) 0.003(3) 0.013(3) -0.003(3) 
O4 0.041(3) 0.044(4) 0.036(4) -0.002(3) 0.004(3) -0.003(3) 
O5 0.034(3) 0.031(4) 0.037(4) 0.000(3) 0.012(3) -0.002(3) 
O6 0.024(3) 0.036(4) 0.026(4) 0.006(3) 0.006(3) 0.004(3) 
C1 0.020(4) 0.031(5) 0.023(6) -0.002(4) -0.003(4) 0.012(4) 
C2 0.019(4) 0.028(5) 0.032(6) 0.005(4) 0.003(4) 0.008(4) 
C3 0.022(4) 0.022(5) 0.030(6) -0.004(4) 0.001(4) -0.002(4) 
C4 0.024(4) 0.026(5) 0.023(6) 0.000(4) 0.006(4) 0.013(4) 
C5 0.024(4) 0.017(5) 0.034(6) 0.003(4) 0.014(4) 0.014(4) 
C6 0.039(5) 0.035(6) 0.044(7) 0.001(5) 0.005(5) 0.010(4) 
C7 0.038(5) 0.028(5) 0.034(6) 0.010(4) 0.012(4) 0.003(4) 
C8 0.034(4) 0.025(5) 0.033(6) -0.002(4) 0.004(4) 0.005(4) 
C9 0.040(5) 0.032(6) 0.040(6) 0.001(5) 0.019(4) 0.011(4) 
C10 0.025(4) 0.030(6) 0.058(7) -0.001(5) 0.011(4) -0.002(4) 
C11 0.019(4) 0.033(6) 0.026(5) 0.003(5) 0.004(4) 0.009(4) 
C12 0.014(4) 0.031(6) 0.047(7) -0.005(5) 0.003(4) -0.003(4) 
C13 0.016(4) 0.032(6) 0.025(6) -0.011(5) -0.004(3) 0.002(4) 
C14 0.005(4) 0.040(6) 0.027(6) 0.013(5) 0.001(3) 0.006(3) 
C15 0.012(4) 0.048(7) 0.026(6) 0.000(5) 0.006(4) 0.010(4) 
C16 0.022(4) 0.066(7) 0.036(6) 0.009(5) 0.008(4) -0.001(4) 
C17 0.020(5) 0.047(7) 0.085(8) -0.005(6) 0.007(5) -0.005(4) 
C18 0.033(5) 0.077(8) 0.045(7) -0.023(6) -0.003(4) 0.009(5) 
C19 0.029(5) 0.062(7) 0.042(7) 0.010(6) 0.000(4) 0.011(4) 
C20 0.027(4) 0.031(6) 0.048(6) -0.011(5) 0.006(4) 0.015(4) 
C21 0.036(5) 0.028(5) 0.026(6) 0.007(5) 0.005(4) -0.006(4) 
C22 0.040(5) 0.029(6) 0.046(6) 0.019(5) 0.009(4) 0.002(4) 
C23 0.031(5) 0.049(6) 0.028(6) -0.001(5) -0.002(4) 0.008(4) 
C24 0.021(4) 0.054(7) 0.039(6) -0.001(5) 0.010(4) -0.003(5) 
C25 0.029(5) 0.071(8) 0.024(6) 0.003(5) 0.000(4) -0.010(5) 
C26 0.036(5) 0.039(7) 0.045(6) -0.001(5) 0.000(4) -0.022(5) 
C27 0.046(6) 0.047(7) 0.040(7) -0.006(5) 0.008(5) -0.006(5) 
C28 0.054(6) 0.032(6) 0.037(6) 0.007(5) 0.000(5) -0.007(5) 
C29 0.044(5) 0.035(6) 0.033(6) -0.002(5) 0.008(5) 0.005(5) 
C30 0.031(5) 0.037(6) 0.047(6) 0.000(5) 0.013(4) 0.006(4) 
C31 0.029(5) 0.043(6) 0.043(6) -0.004(5) 0.016(4) -0.003(4) 
C32 0.035(5) 0.031(6) 0.034(6) 0.000(5) 0.011(4) -0.002(4) 
C33 0.039(5) 0.027(5) 0.024(5) 0.003(4) 0.009(4) 0.003(4) 
C34 0.036(5) 0.034(6) 0.044(6) -0.008(5) 0.007(4) -0.003(4) 
C35 0.035(5) 0.027(6) 0.059(7) -0.013(5) 0.007(5) 0.003(4) 
C36 0.100(8) 0.036(7) 0.048(7) 0.005(5) 0.018(6) -0.024(6) 
C37 0.025(4) 0.018(5) 0.021(5) 0.002(4) 0.003(4) 0.007(4) 
C38 0.050(5) 0.051(7) 0.046(7) 0.011(5) 0.028(5) 0.033(5) 
C39 0.039(5) 0.042(6) 0.030(6) 0.006(5) 0.015(4) 0.007(4) 
C40 0.054(6) 0.032(6) 0.058(7) -0.007(5) 0.024(5) -0.002(5) 
C41 0.016(4) 0.032(6) 0.038(6) 0.000(5) 0.012(4) 0.005(4) 
C42 0.017(4) 0.048(7) 0.019(5) -0.013(5) 0.010(4) 0.002(4) 
C43 0.016(4) 0.033(6) 0.039(6) 0.013(5) 0.018(4) 0.005(4) 
C44 0.016(4) 0.022(6) 0.046(6) 0.002(5) 0.006(4) -0.002(4) 
C45 0.017(4) 0.038(6) 0.027(6) 0.000(5) 0.008(4) -0.005(4) 
C46 0.033(5) 0.038(6) 0.076(8) 0.009(6) 0.007(5) 0.009(4) 
C47 0.041(5) 0.059(7) 0.040(6) -0.019(5) 0.018(4) -0.011(5) 
C48 0.037(5) 0.073(8) 0.029(6) 0.024(5) 0.005(4) 0.018(5) 
C49 0.032(5) 0.034(7) 0.091(9) -0.013(6) 0.022(5) -0.008(4) 
C50 0.032(5) 0.064(7) 0.040(7) -0.016(5) 0.008(4) 0.002(5) 
C51 0.017(4) 0.020(5) 0.045(7) -0.004(5) 0.001(4) -0.009(4) 
C52 0.017(4) 0.020(5) 0.025(6) 0.003(4) 0.005(4) -0.004(4) 
C53 0.024(4) 0.019(5) 0.027(6) -0.004(4) 0.007(4) -0.007(4) 
C54 0.022(4) 0.022(5) 0.023(6) 0.001(4) 0.006(4) 0.003(4) 
C55 0.027(5) 0.023(5) 0.037(6) 0.006(4) 0.009(4) -0.003(4) 
C56 0.025(5) 0.027(5) 0.045(6) -0.004(5) 0.007(4) -0.001(4) 
C57 0.049(5) 0.029(6) 0.042(6) -0.001(5) 0.023(5) -0.008(4) 
C58 0.038(5) 0.024(5) 0.042(6) 0.005(5) 0.018(4) 0.009(4) 
C59 0.041(5) 0.035(6) 0.045(6) -0.006(5) 0.005(4) 0.005(4) 
C60 0.040(5) 0.037(6) 0.026(6) -0.007(5) 0.005(4) -0.002(4) 
Na2 0.080(2) 0.037(2) 0.032(2) -0.003(2) 0.011(2) 0.000(2) 
O10 0.149(8) 0.096(7) 0.146(9) 0.057(7) 0.091(7) 0.040(6) 
O11 0.064(4) 0.092(6) 0.034(4) -0.012(4) -0.002(3) -0.016(4) 
O12 0.169(9) 0.069(6) 0.045(6) 0.009(5) 0.030(6) -0.002(6) 
C67 0.054(7) 0.074(9) 0.070(9) -0.020(7) 0.030(6) -0.024(6) 
C68 0.046(6) 0.106(11) 0.058(8) -0.015(8) 0.009(6) -0.020(7) 
C69 0.074(8) 0.094(11) 0.065(9) 0.020(9) 0.023(7) 0.035(8) 
C70 0.163(15) 0.098(13) 0.053(10) 0.028(9) 0.008(11) 0.029(12) 
C71 0.186(16) 0.025(8) 0.125(14) -0.010(8) -0.021(12) -0.056(9) 
C72 0.118(13) 0.082(13) 0.172(18) 0.036(12) -0.068(12) -0.031(10) 
 
_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 
U1 S2 2.477(2) . ? 
U1 S1 2.744(2) . ? 
U1 C5 2.754(6) . ? 
U1 C11 2.760(7) . ? 
U1 C15 2.762(7) . ? 
U1 C2 2.768(8) . ? 
U1 C1 2.785(7) . ? 
U1 C4 2.788(7) . ? 
U1 C3 2.786(8) . ? 
U1 C14 2.809(7) . ? 
U1 C13 2.823(7) . ? 
U1 C12 2.841(7) . ? 
U2 S4 2.462(2) . ? 
U2 S3 2.712(2) . ? 
U2 C44 2.749(7) . ? 
U2 C53 2.755(8) . ? 
U2 C45 2.762(7) . ? 
U2 C54 2.773(8) . ? 
U2 C43 2.792(7) . ? 
U2 C41 2.794(6) . ? 
U2 C52 2.799(7) . ? 
U2 C55 2.812(8) . ? 
U2 C42 2.816(7) . ? 
U2 C51 2.818(7) . ? 
S1 C33 1.834(8) . ? 
S2 Na1 3.135(4) . ? 
S3 C37 1.870(7) . ? 
S4 Na2 2.733(4) . ? 
Na1 O3 2.452(5) . ? 
Na1 O1 2.497(6) . ? 
Na1 O6 2.543(5) . ? 
Na1 O5 2.649(6) 3_667 ? 
Na1 O4 2.764(6) . ? 
Na1 O2 2.899(6) . ? 
O1 C32 1.413(8) . ? 
O1 C21 1.440(8) . ? 
O2 C23 1.412(8) . ? 
O2 C22 1.448(9) . ? 
O3 C24 1.414(9) . ? 
O3 C25 1.420(9) . ? 
O4 C27 1.410(10) . ? 
O4 C26 1.452(9) . ? 
O5 C28 1.420(9) . ? 
O5 C29 1.432(9) . ? 
O5 Na1 2.649(6) 3_667 ? 
O6 C30 1.407(9) . ? 
O6 C31 1.434(9) . ? 
C1 C5 1.414(10) . ? 
C1 C2 1.418(10) . ? 
C1 C6 1.500(11) . ? 
C2 C3 1.412(10) . ? 
C2 C7 1.516(10) . ? 
C3 C4 1.417(10) . ? 
C3 C8 1.494(10) . ? 
C4 C5 1.420(10) . ? 
C4 C9 1.510(10) . ? 
C5 C10 1.508(10) . ? 
C11 C15 1.400(11) . ? 
C11 C12 1.438(11) . ? 
C11 C16 1.513(10) . ? 
C12 C13 1.425(11) . ? 
C12 C17 1.495(11) . ? 
C13 C14 1.405(11) . ? 
C13 C18 1.499(11) . ? 
C14 C15 1.420(10) . ? 
C14 C19 1.491(11) . ? 
C15 C20 1.505(11) . ? 
C21 C22 1.487(10) . ? 
C23 C24 1.500(11) . ? 
C25 C26 1.472(11) . ? 
C27 C28 1.501(11) . ? 
C29 C30 1.492(11) . ? 
C31 C32 1.477(10) . ? 
C33 C34 1.521(10) . ? 
C33 C35 1.522(10) . ? 
C33 C36 1.538(11) . ? 
C37 C38 1.519(10) . ? 
C37 C39 1.517(10) . ? 
C37 C40 1.520(10) . ? 
C41 C42 1.417(11) . ? 
C41 C45 1.428(11) . ? 
C41 C46 1.518(11) . ? 
C42 C43 1.429(11) . ? 
C42 C47 1.491(10) . ? 
C43 C44 1.423(11) . ? 
C43 C48 1.504(10) . ? 
C44 C45 1.397(11) . ? 
C44 C49 1.486(11) . ? 
C45 C50 1.516(10) . ? 
C51 C52 1.407(10) . ? 
C51 C55 1.433(11) . ? 
C51 C56 1.504(10) . ? 
C52 C53 1.428(10) . ? 
C52 C57 1.508(10) . ? 
C53 C54 1.399(10) . ? 
C53 C58 1.507(10) . ? 
C54 C55 1.431(10) . ? 
C54 C59 1.516(10) . ? 
C55 C60 1.493(11) . ? 
Na2 O9B 2.560(14) . ? 
Na2 O9A 2.57(2) . ? 
Na2 O12 2.607(9) . ? 
Na2 O7 2.71(2) . ? 
Na2 O11 2.718(7) . ? 
Na2 O8B 2.807(14) . ? 
Na2 O8A 2.815(13) . ? 
O10 C66 1.33(2) . ? 
O10 C67 1.400(11) . ? 
O11 C68 1.366(11) . ? 
O11 C69 1.471(12) . ? 
O12 C70 1.345(15) . ? 
O12 C71 1.492(14) . ? 
C67 C68 1.454(14) . ? 
C69 C70 1.44(2) . ? 
O8A O8B 0.88(2) . ? 
O8A C63B 1.04(2) . ? 
O8A C62 1.34(2) . ? 
O8A C63A 1.64(3) . ? 
O8B C63A 1.05(2) . ? 
O8B C63B 1.31(3) . ? 
O8B C64 1.50(2) . ? 
O9A O9B 0.79(2) . ? 
O9A C64B 1.07(2) . ? 
O9A C64 1.34(2) . ? 
O9A C65A 1.67(2) . ? 
O9B C65A 1.18(2) . ? 
O9B C64B 1.25(3) . ? 
O9B C65B 1.57(3) . ? 
C62 C61A 1.20(2) . ? 
C62 C63B 1.34(3) . ? 
C62 O7 1.79(2) . ? 
C63A C64 1.21(2) . ? 
C63A C63B 1.28(3) . ? 
C64 C64B 1.52(3) . ? 
C64B C65A 1.19(2) . ? 
C65A C65B 1.22(2) . ? 
C65A C66 1.63(2) . ? 
C65B C66 0.97(2) . ? 
C71 C72 1.59(2) . ? 
O7 C72 1.08(2) . ? 
O7 C61A 1.48(2) . ? 
C61A C72 1.91(3) . ? 
 
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 
S2 U1 S1 101.71(7) . . ? 
S2 U1 C5 92.3(2) . . ? 
S1 U1 C5 81.8(2) . . ? 
S2 U1 C11 87.9(2) . . ? 
S1 U1 C11 127.3(2) . . ? 
C5 U1 C11 150.1(2) . . ? 
S2 U1 C15 86.3(2) . . ? 
S1 U1 C15 98.9(2) . . ? 
C5 U1 C15 178.5(2) . . ? 
C11 U1 C15 29.4(2) . . ? 
S2 U1 C2 99.5(2) . . ? 
S1 U1 C2 126.7(2) . . ? 
C5 U1 C2 48.9(2) . . ? 
C11 U1 C2 101.7(2) . . ? 
C15 U1 C2 130.9(2) . . ? 
S2 U1 C1 79.4(2) . . ? 
S1 U1 C1 110.4(2) . . ? 
C5 U1 C1 29.6(2) . . ? 
C11 U1 C1 122.2(2) . . ? 
C15 U1 C1 149.3(2) . . ? 
C2 U1 C1 29.6(2) . . ? 
S2 U1 C4 121.9(2) . . ? 
S1 U1 C4 78.8(2) . . ? 
C5 U1 C4 29.7(2) . . ? 
C11 U1 C4 137.8(2) . . ? 
C15 U1 C4 151.7(2) . . ? 
C2 U1 C4 48.6(2) . . ? 
C1 U1 C4 48.7(2) . . ? 
S2 U1 C3 127.1(2) . . ? 
S1 U1 C3 105.1(2) . . ? 
C5 U1 C3 48.9(2) . . ? 
C11 U1 C3 109.4(2) . . ? 
C15 U1 C3 131.9(2) . . ? 
C2 U1 C3 29.5(2) . . ? 
C1 U1 C3 48.7(2) . . ? 
C4 U1 C3 29.5(2) . . ? 
S2 U1 C14 112.9(2) . . ? 
S1 U1 C14 81.2(2) . . ? 
C5 U1 C14 152.0(2) . . ? 
C11 U1 C14 48.4(2) . . ? 
C15 U1 C14 29.5(2) . . ? 
C2 U1 C14 132.1(2) . . ? 
C1 U1 C14 161.7(2) . . ? 
C4 U1 C14 124.2(2) . . ? 
C3 U1 C14 115.6(2) . . ? 
S2 U1 C13 133.5(2) . . ? 
S1 U1 C13 95.8(2) . . ? 
C5 U1 C13 132.9(2) . . ? 
C11 U1 C13 48.4(2) . . ? 
C15 U1 C13 48.4(2) . . ? 
C2 U1 C13 103.7(2) . . ? 
C1 U1 C13 133.0(2) . . ? 
C4 U1 C13 103.5(2) . . ? 
C3 U1 C13 87.8(2) . . ? 
C14 U1 C13 28.9(2) . . ? 
S2 U1 C12 115.8(2) . . ? 
S1 U1 C12 124.7(2) . . ? 
C5 U1 C12 131.9(2) . . ? 
C11 U1 C12 29.7(2) . . ? 
C15 U1 C12 48.6(2) . . ? 
C2 U1 C12 86.7(2) . . ? 
C1 U1 C12 115.0(2) . . ? 
C4 U1 C12 109.6(2) . . ? 
C3 U1 C12 83.7(2) . . ? 
C14 U1 C12 48.1(2) . . ? 
C13 U1 C12 29.1(2) . . ? 
S4 U2 S3 100.39(7) . . ? 
S4 U2 C44 93.7(2) . . ? 
S3 U2 C44 81.2(2) . . ? 
S4 U2 C53 88.6(2) . . ? 
S3 U2 C53 130.73(15) . . ? 
C44 U2 C53 147.1(2) . . ? 
S4 U2 C45 80.9(2) . . ? 
S3 U2 C45 109.4(2) . . ? 
C44 U2 C45 29.4(2) . . ? 
C53 U2 C45 119.9(2) . . ? 
S4 U2 C54 117.5(2) . . ? 
S3 U2 C54 122.98(15) . . ? 
C44 U2 C54 132.1(2) . . ? 
C53 U2 C54 29.3(2) . . ? 
C45 U2 C54 117.0(2) . . ? 
S4 U2 C43 123.4(2) . . ? 
S3 U2 C43 79.0(2) . . ? 
C44 U2 C43 29.8(2) . . ? 
C53 U2 C43 134.4(2) . . ? 
C45 U2 C43 48.5(2) . . ? 
C54 U2 C43 108.5(2) . . ? 
S4 U2 C41 100.5(2) . . ? 
S3 U2 C41 126.7(2) . . ? 
C44 U2 C41 49.0(2) . . ? 
C53 U2 C41 98.2(2) . . ? 
C45 U2 C41 29.8(2) . . ? 
C54 U2 C41 88.1(2) . . ? 
C43 U2 C41 48.8(2) . . ? 
S4 U2 C52 81.9(2) . . ? 
S3 U2 C52 103.2(2) . . ? 
C44 U2 C52 174.2(2) . . ? 
C53 U2 C52 29.8(2) . . ? 
C45 U2 C52 145.3(2) . . ? 
C54 U2 C52 48.4(2) . . ? 
C43 U2 C52 154.2(2) . . ? 
C41 U2 C52 128.0(2) . . ? 
S4 U2 C55 130.5(2) . . ? 
S3 U2 C55 93.3(2) . . ? 
C44 U2 C55 135.5(3) . . ? 
C53 U2 C55 49.0(2) . . ? 
C45 U2 C55 137.9(2) . . ? 
C54 U2 C55 29.7(2) . . ? 
C43 U2 C55 105.8(3) . . ? 
C41 U2 C55 108.6(2) . . ? 
C52 U2 C55 48.6(2) . . ? 
S4 U2 C42 128.1(2) . . ? 
S3 U2 C42 105.8(2) . . ? 
C44 U2 C42 48.8(2) . . ? 
C53 U2 C42 105.8(2) . . ? 
C45 U2 C42 48.4(2) . . ? 
C54 U2 C42 83.5(2) . . ? 
C43 U2 C42 29.5(2) . . ? 
C41 U2 C42 29.3(2) . . ? 
C52 U2 C42 131.9(2) . . ? 
C55 U2 C42 92.0(2) . . ? 
S4 U2 C51 105.7(2) . . ? 
S3 U2 C51 82.7(2) . . ? 
C44 U2 C51 156.7(3) . . ? 
C53 U2 C51 48.5(2) . . ? 
C45 U2 C51 165.3(2) . . ? 
C54 U2 C51 48.3(2) . . ? 
C43 U2 C51 129.8(3) . . ? 
C41 U2 C51 135.8(2) . . ? 
C52 U2 C51 29.0(2) . . ? 
C55 U2 C51 29.5(2) . . ? 
C42 U2 C51 121.4(2) . . ? 
C33 S1 U1 119.5(3) . . ? 
U1 S2 Na1 168.74(11) . . ? 
C37 S3 U2 118.8(2) . . ? 
U2 S4 Na2 174.27(12) . . ? 
O3 Na1 O1 121.4(2) . . ? 
O3 Na1 O6 167.9(2) . . ? 
O1 Na1 O6 67.3(2) . . ? 
O3 Na1 O5 98.2(2) . 3_667 ? 
O1 Na1 O5 86.8(2) . 3_667 ? 
O6 Na1 O5 90.5(2) . 3_667 ? 
O3 Na1 O4 63.9(2) . . ? 
O1 Na1 O4 173.9(2) . . ? 
O6 Na1 O4 107.0(2) . . ? 
O5 Na1 O4 95.4(2) 3_667 . ? 
O3 Na1 O2 62.4(2) . . ? 
O1 Na1 O2 63.0(2) . . ? 
O6 Na1 O2 128.6(2) . . ? 
O5 Na1 O2 74.8(2) 3_667 . ? 
O4 Na1 O2 123.0(2) . . ? 
O3 Na1 S2 78.6(2) . . ? 
O1 Na1 S2 83.6(2) . . ? 
O6 Na1 S2 94.9(2) . . ? 
O5 Na1 S2 166.2(2) 3_667 . ? 
O4 Na1 S2 95.15(15) . . ? 
O2 Na1 S2 91.98(14) . . ? 
C32 O1 C21 112.9(6) . . ? 
C32 O1 Na1 106.8(4) . . ? 
C21 O1 Na1 113.4(4) . . ? 
C23 O2 C22 113.0(6) . . ? 
C23 O2 Na1 98.2(4) . . ? 
C22 O2 Na1 107.4(4) . . ? 
C24 O3 C25 113.9(6) . . ? 
C24 O3 Na1 124.0(4) . . ? 
C25 O3 Na1 121.6(5) . . ? 
C27 O4 C26 112.5(6) . . ? 
C27 O4 Na1 112.9(5) . . ? 
C26 O4 Na1 100.4(4) . . ? 
C28 O5 C29 111.2(6) . . ? 
C28 O5 Na1 110.0(5) . 3_667 ? 
C29 O5 Na1 120.1(4) . 3_667 ? 
C30 O6 C31 110.6(6) . . ? 
C30 O6 Na1 129.2(4) . . ? 
C31 O6 Na1 112.8(4) . . ? 
C5 C1 C2 107.5(7) . . ? 
C5 C1 C6 125.9(7) . . ? 
C2 C1 C6 126.3(8) . . ? 
C5 C1 U1 74.0(4) . . ? 
C2 C1 U1 74.5(4) . . ? 
C6 C1 U1 122.3(5) . . ? 
C3 C2 C1 108.5(7) . . ? 
C3 C2 C7 127.6(7) . . ? 
C1 C2 C7 123.6(7) . . ? 
C3 C2 U1 76.0(4) . . ? 
C1 C2 U1 75.9(4) . . ? 
C7 C2 U1 119.5(5) . . ? 
C2 C3 C4 107.9(6) . . ? 
C2 C3 C8 127.2(7) . . ? 
C4 C3 C8 124.0(7) . . ? 
C2 C3 U1 74.6(4) . . ? 
C4 C3 U1 75.4(4) . . ? 
C8 C3 U1 125.0(5) . . ? 
C3 C4 C5 107.7(7) . . ? 
C3 C4 C9 125.6(7) . . ? 
C5 C4 C9 126.6(7) . . ? 
C3 C4 U1 75.2(4) . . ? 
C5 C4 U1 73.8(4) . . ? 
C9 C4 U1 119.4(5) . . ? 
C1 C5 C4 108.3(7) . . ? 
C1 C5 C10 125.7(8) . . ? 
C4 C5 C10 125.7(7) . . ? 
C1 C5 U1 76.4(4) . . ? 
C4 C5 U1 76.5(4) . . ? 
C10 C5 U1 118.7(5) . . ? 
C15 C11 C12 108.8(7) . . ? 
C15 C11 C16 125.3(8) . . ? 
C12 C11 C16 125.5(8) . . ? 
C15 C11 U1 75.4(4) . . ? 
C12 C11 U1 78.3(4) . . ? 
C16 C11 U1 118.2(4) . . ? 
C13 C12 C11 106.2(7) . . ? 
C13 C12 C17 127.0(8) . . ? 
C11 C12 C17 125.5(8) . . ? 
C13 C12 U1 74.7(4) . . ? 
C11 C12 U1 72.0(4) . . ? 
C17 C12 U1 128.3(5) . . ? 
C14 C13 C12 108.8(7) . . ? 
C14 C13 C18 124.0(8) . . ? 
C12 C13 C18 126.4(8) . . ? 
C14 C13 U1 75.0(4) . . ? 
C12 C13 U1 76.1(4) . . ? 
C18 C13 U1 123.4(5) . . ? 
C13 C14 C15 108.1(7) . . ? 
C13 C14 C19 124.5(8) . . ? 
C15 C14 C19 126.9(8) . . ? 
C13 C14 U1 76.1(4) . . ? 
C15 C14 U1 73.4(4) . . ? 
C19 C14 U1 122.8(4) . . ? 
C11 C15 C14 108.0(7) . . ? 
C11 C15 C20 123.7(8) . . ? 
C14 C15 C20 128.1(8) . . ? 
C11 C15 U1 75.2(4) . . ? 
C14 C15 U1 77.0(4) . . ? 
C20 C15 U1 118.8(5) . . ? 
O1 C21 C22 107.2(6) . . ? 
O2 C22 C21 113.3(7) . . ? 
O2 C23 C24 108.6(7) . . ? 
O3 C24 C23 108.7(6) . . ? 
O3 C25 C26 109.0(7) . . ? 
O4 C26 C25 107.9(7) . . ? 
O4 C27 C28 108.5(7) . . ? 
O5 C28 C27 111.7(7) . . ? 
O5 C29 C30 109.1(7) . . ? 
O6 C30 C29 110.2(6) . . ? 
O6 C31 C32 109.5(6) . . ? 
O1 C32 C31 108.9(6) . . ? 
C34 C33 C35 108.1(7) . . ? 
C34 C33 C36 108.9(7) . . ? 
C35 C33 C36 110.0(7) . . ? 
C34 C33 S1 109.6(5) . . ? 
C35 C33 S1 112.5(5) . . ? 
C36 C33 S1 107.7(6) . . ? 
C38 C37 C39 110.7(6) . . ? 
C38 C37 C40 110.1(7) . . ? 
C39 C37 C40 110.0(7) . . ? 
C38 C37 S3 104.4(5) . . ? 
C39 C37 S3 110.7(5) . . ? 
C40 C37 S3 110.8(5) . . ? 
C42 C41 C45 107.0(7) . . ? 
C42 C41 C46 127.6(8) . . ? 
C45 C41 C46 124.9(8) . . ? 
C42 C41 U2 76.3(4) . . ? 
C45 C41 U2 73.9(4) . . ? 
C46 C41 U2 121.7(5) . . ? 
C41 C42 C43 108.3(7) . . ? 
C41 C42 C47 126.3(8) . . ? 
C43 C42 C47 124.5(8) . . ? 
C41 C42 U2 74.5(4) . . ? 
C43 C42 U2 74.3(4) . . ? 
C47 C42 U2 125.7(5) . . ? 
C44 C43 C42 107.5(7) . . ? 
C44 C43 C48 126.6(8) . . ? 
C42 C43 C48 125.7(8) . . ? 
C44 C43 U2 73.4(4) . . ? 
C42 C43 U2 76.2(4) . . ? 
C48 C43 U2 120.1(5) . . ? 
C45 C44 C43 108.1(7) . . ? 
C45 C44 C49 126.8(8) . . ? 
C43 C44 C49 124.6(8) . . ? 
C45 C44 U2 75.9(4) . . ? 
C43 C44 U2 76.8(4) . . ? 
C49 C44 U2 119.8(5) . . ? 
C44 C45 C41 109.1(7) . . ? 
C44 C45 C50 124.3(8) . . ? 
C41 C45 C50 126.2(8) . . ? 
C44 C45 U2 74.8(4) . . ? 
C41 C45 U2 76.3(4) . . ? 
C50 C45 U2 120.8(5) . . ? 
C52 C51 C55 108.9(7) . . ? 
C52 C51 C56 126.8(8) . . ? 
C55 C51 C56 123.7(8) . . ? 
C52 C51 U2 74.7(4) . . ? 
C55 C51 U2 75.0(4) . . ? 
C56 C51 U2 123.2(5) . . ? 
C51 C52 C53 107.8(7) . . ? 
C51 C52 C57 126.5(7) . . ? 
C53 C52 C57 125.5(7) . . ? 
C51 C52 U2 76.2(4) . . ? 
C53 C52 U2 73.4(4) . . ? 
C57 C52 U2 120.0(5) . . ? 
C54 C53 C52 107.9(6) . . ? 
C54 C53 C58 126.2(6) . . ? 
C52 C53 C58 125.7(7) . . ? 
C54 C53 U2 76.1(4) . . ? 
C52 C53 U2 76.8(4) . . ? 
C58 C53 U2 117.4(5) . . ? 
C53 C54 C55 109.3(6) . . ? 
C53 C54 C59 124.9(7) . . ? 
C55 C54 C59 124.4(7) . . ? 
C53 C54 U2 74.6(4) . . ? 
C55 C54 U2 76.7(4) . . ? 
C59 C54 U2 126.0(5) . . ? 
C54 C55 C51 106.1(7) . . ? 
C54 C55 C60 128.6(7) . . ? 
C51 C55 C60 125.2(7) . . ? 
C54 C55 U2 73.6(4) . . ? 
C51 C55 U2 75.5(4) . . ? 
C60 C55 U2 119.0(5) . . ? 
O9B Na2 O9A 17.7(4) . . ? 
O9B Na2 O12 168.3(4) . . ? 
O9A Na2 O12 162.7(4) . . ? 
O9B Na2 O7 124.4(5) . . ? 
O9A Na2 O7 107.1(5) . . ? 
O12 Na2 O7 62.8(5) . . ? 
O9B Na2 O11 106.8(4) . . ? 
O9A Na2 O11 122.1(4) . . ? 
O12 Na2 O11 64.5(3) . . ? 
O7 Na2 O11 126.9(4) . . ? 
O9B Na2 S4 93.9(3) . . ? 
O9A Na2 S4 99.7(3) . . ? 
O12 Na2 S4 94.9(2) . . ? 
O7 Na2 S4 92.5(4) . . ? 
O11 Na2 S4 97.2(2) . . ? 
O9B Na2 O8B 60.3(5) . . ? 
O9A Na2 O8B 42.6(5) . . ? 
O12 Na2 O8B 124.0(5) . . ? 
O7 Na2 O8B 64.9(5) . . ? 
O11 Na2 O8B 153.8(4) . . ? 
S4 Na2 O8B 105.9(3) . . ? 
O9B Na2 O8A 78.3(5) . . ? 
O9A Na2 O8A 60.6(5) . . ? 
O12 Na2 O8A 106.6(4) . . ? 
O7 Na2 O8A 47.0(5) . . ? 
O11 Na2 O8A 156.2(3) . . ? 
S4 Na2 O8A 105.7(3) . . ? 
O8B Na2 O8A 18.0(3) . . ? 
C66 O10 C67 110.7(12) . . ? 
C68 O11 C69 111.3(9) . . ? 
C68 O11 Na2 125.0(7) . . ? 
C69 O11 Na2 110.8(6) . . ? 
C70 O12 C71 117.4(13) . . ? 
C70 O12 Na2 109.0(8) . . ? 
C71 O12 Na2 113.4(9) . . ? 
O10 C67 C68 109.3(9) . . ? 
O11 C68 C67 107.6(9) . . ? 
C70 C69 O11 109.1(10) . . ? 
O12 C70 C69 113.4(13) . . ? 
O8B O8A C63B 85.1(22) . . ? 
O8B O8A C62 152.1(20) . . ? 
C63B O8A C62 67.0(17) . . ? 
O8B O8A C63A 35.1(14) . . ? 
C63B O8A C63A 51.5(16) . . ? 
C62 O8A C63A 117.4(14) . . ? 
O8B O8A Na2 80.5(14) . . ? 
C63B O8A Na2 130.9(17) . . ? 
C62 O8A Na2 116.3(10) . . ? 
C63A O8A Na2 97.2(9) . . ? 
O8A O8B C63A 116.0(23) . . ? 
O8A O8B C63B 52.8(16) . . ? 
C63A O8B C63B 64.9(17) . . ? 
O8A O8B C64 169.4(20) . . ? 
C63A O8B C64 53.5(15) . . ? 
C63B O8B C64 116.7(18) . . ? 
O8A O8B Na2 81.5(14) . . ? 
C63A O8B Na2 118.2(15) . . ? 
C63B O8B Na2 116.6(14) . . ? 
C64 O8B Na2 104.7(8) . . ? 
O9B O9A C64B 82.9(21) . . ? 
O9B O9A C64 151.9(22) . . ? 
C64B O9A C64 76.9(17) . . ? 
O9B O9A C65A 39.9(15) . . ? 
C64B O9A C65A 45.5(14) . . ? 
C64 O9A C65A 122.2(14) . . ? 
O9B O9A Na2 80.6(17) . . ? 
C64B O9A Na2 156.5(17) . . ? 
C64 O9A Na2 123.9(11) . . ? 
C65A O9A Na2 113.4(11) . . ? 
O9A O9B C65A 114.6(22) . . ? 
O9A O9B C64B 58.4(16) . . ? 
C65A O9B C64B 58.7(14) . . ? 
O9A O9B C65B 165.0(23) . . ? 
C65A O9B C65B 50.5(13) . . ? 
C64B O9B C65B 106.9(18) . . ? 
O9A O9B Na2 81.6(17) . . ? 
C65A O9B Na2 143.3(13) . . ? 
C64B O9B Na2 136.9(16) . . ? 
C65B O9B Na2 111.6(10) . . ? 
C61A C62 C63B 161.6(21) . . ? 
C61A C62 O8A 118.0(17) . . ? 
C63B C62 O8A 46.0(11) . . ? 
C61A C62 O7 55.1(13) . . ? 
C63B C62 O7 123.5(15) . . ? 
O8A C62 O7 88.4(11) . . ? 
O8B C63A C64 82.4(19) . . ? 
O8B C63A C63B 67.3(19) . . ? 
C64 C63A C63B 145.9(24) . . ? 
O8B C63A O8A 28.9(12) . . ? 
C64 C63A O8A 111.2(18) . . ? 
C63B C63A O8A 39.6(12) . . ? 
O8A C63B C63A 88.9(21) . . ? 
O8A C63B O8B 42.1(13) . . ? 
C63A C63B O8B 47.8(13) . . ? 
O8A C63B C62 67.0(18) . . ? 
C63A C63B C62 152.8(24) . . ? 
O8B C63B C62 109.1(21) . . ? 
C63A C64 O9A 111.0(16) . . ? 
C63A C64 O8B 44.1(11) . . ? 
O9A C64 O8B 87.3(11) . . ? 
C63A C64 C64B 152.4(18) . . ? 
O9A C64 C64B 43.6(10) . . ? 
O8B C64 C64B 126.2(14) . . ? 
O9A C64B C65A 94.6(21) . . ? 
O9A C64B O9B 38.8(12) . . ? 
C65A C64B O9B 57.4(14) . . ? 
O9A C64B C64 59.6(15) . . ? 
C65A C64B C64 153.9(24) . . ? 
O9B C64B C64 96.6(19) . . ? 
O9B C65A C64B 63.8(16) . . ? 
O9B C65A C65B 81.5(19) . . ? 
C64B C65A C65B 140.2(25) . . ? 
O9B C65A C66 100.9(17) . . ? 
C64B C65A C66 161.7(22) . . ? 
C65B C65A C66 36.3(12) . . ? 
O9B C65A O9A 25.5(9) . . ? 
C64B C65A O9A 40.0(13) . . ? 
C65B C65A O9A 107.0(19) . . ? 
C66 C65A O9A 122.9(16) . . ? 
C66 C65B C65A 95.2(24) . . ? 
C66 C65B O9B 116.7(24) . . ? 
C65A C65B O9B 48.0(12) . . ? 
C65B C66 O10 118.5(25) . . ? 
C65B C66 C65A 48.5(17) . . ? 
O10 C66 C65A 109.2(15) . . ? 
O12 C71 C72 103.8(11) . . ? 
C72 O7 C61A 95.5(21) . . ? 
C72 O7 C62 135.9(20) . . ? 
C61A O7 C62 41.6(10) . . ? 
C72 O7 Na2 116.8(15) . . ? 
C61A O7 Na2 134.5(13) . . ? 
C62 O7 Na2 104.8(9) . . ? 
C62 C61A O7 83.2(17) . . ? 
C62 C61A C72 116.5(18) . . ? 
O7 C61A C72 34.1(9) . . ? 
O7 C72 C71 123.1(21) . . ? 
O7 C72 C61A 50.4(15) . . ? 
C71 C72 C61A 173.3(14) . . ?