# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_C72H108As12O100S12Th8
_database_code_depnum_ccdc_archive 'CCDC 1058424'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H108 As12 O100 S12 Th8'
_chemical_formula_weight         5713.66

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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 '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   '

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

_cell_length_a                   15.1529(3)
_cell_length_b                   15.9528(4)
_cell_length_c                   18.0296(3)
_cell_angle_alpha                109.253(2)
_cell_angle_beta                 109.589(2)
_cell_angle_gamma                100.914(2)
_cell_volume                     3649.43(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    90.0(9)
_cell_measurement_reflns_used    38268
_cell_measurement_theta_min      3.1142
_cell_measurement_theta_max      74.4147

_exptl_crystal_description       Prism
_exptl_crystal_colour            light-green
_exptl_crystal_size_max          0.2686
_exptl_crystal_size_mid          0.0706
_exptl_crystal_size_min          0.0541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2648
_exptl_absorpt_coefficient_mu    31.568
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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      90.0(9)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'CCD ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61165
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         74.58
_reflns_number_total             14682
_reflns_number_gt                13881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0532P)²+23.1897P] 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     SHELXL
_refine_ls_extinction_coef       0.000090(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14682
_refine_ls_number_parameters     944
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.022
_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
Th1 Th 0.608022(15) 0.540329(15) 0.447230(13) 0.01187(6) Uani 1 1 d . . .
Th2 Th 0.430278(15) 0.278236(15) 0.221130(12) 0.01160(6) Uani 1 1 d . . .
Th3 Th 0.833709(14) 0.538759(15) 0.671808(12) 0.00975(6) Uani 1 1 d . . .
Th4 Th 0.521092(13) 0.786001(14) 0.473555(12) 0.00836(6) Uani 1 1 d . . .
As1 As 0.63909(4) 0.33959(5) 0.44531(4) 0.00837(13) Uani 1 1 d . . .
As2 As 0.40160(5) 0.52641(5) 0.29409(4) 0.00909(13) Uani 1 1 d . . .
As3 As 0.71126(5) 0.72615(5) 0.63727(4) 0.01024(13) Uani 1 1 d . . .
As4 As 0.17756(5) 0.29364(5) 0.12746(4) 0.01239(14) Uani 1 1 d . . .
As5 As 0.39110(5) 0.07509(5) 0.28383(4) 0.01339(14) Uani 1 1 d . . .
As6 As 0.76101(5) 0.28937(5) 0.65636(4) 0.01232(14) Uani 1 1 d . . .
S1 S 0.84049(10) 0.48443(11) 0.45238(9) 0.0109(3) Uani 1 1 d . . .
S2 S 0.57691(12) 0.49857(13) 0.21806(10) 0.0178(3) Uani 1 1 d . . .
S3 S 0.77715(11) 0.77825(11) 0.48979(10) 0.0137(3) Uani 1 1 d . . .
S4 S -0.02576(12) 0.36918(14) 0.09477(10) 0.0228(4) Uani 1 1 d . . .
S5 S 0.26076(16) 0.01493(14) 0.06219(11) 0.0284(4) Uani 1 1 d . . .
S6 S 0.62767(10) 0.04930(11) 0.53163(10) 0.0114(3) Uani 1 1 d . . .
C1 C 0.8940(5) 0.3291(5) 0.4028(4) 0.0190(14) Uani 1 1 d . . .
H1A H 0.9498 0.3703 0.4070 0.023 Uiso 1 1 calc R . .
C2 C 0.3221(5) 0.5609(5) 0.1464(4) 0.0176(13) Uani 1 1 d . . .
H2A H 0.2722 0.5667 0.1649 0.021 Uiso 1 1 calc R . .
C3 C 0.8038(5) 0.1926(5) 0.5948(4) 0.0176(14) Uani 1 1 d . . .
C4 C 0.7281(5) 0.2062(5) 0.3925(4) 0.0175(13) Uani 1 1 d . . .
H4A H 0.6726 0.1654 0.3890 0.021 Uiso 1 1 calc R . .
C5 C 0.8543(5) 0.8418(5) 0.6032(4) 0.0177(14) Uani 1 1 d . . .
C6 C 0.7507(4) 0.0972(5) 0.5462(4) 0.0136(12) Uani 1 1 d . . .
C7 C 0.1225(5) 0.3393(5) 0.0431(4) 0.0172(13) Uani 1 1 d . . .
C8 C 0.4017(5) 0.5393(5) 0.1924(4) 0.0143(13) Uani 1 1 d . . .
C9 C 0.8226(5) 0.3622(5) 0.4221(4) 0.0131(12) Uani 1 1 d . . .
C10 C 0.7400(4) 0.3005(5) 0.4174(4) 0.0137(13) Uani 1 1 d . . .
C11 C 0.2026(6) -0.0285(5) 0.1188(5) 0.0258(16) Uani 1 1 d . . .
C12 C 0.9861(5) 0.9377(6) 0.7791(5) 0.0272(17) Uani 1 1 d . . .
H12A H 1.0306 0.9687 0.8376 0.033 Uiso 1 1 calc R . .
C13 C 0.2084(5) -0.0445(5) 0.2474(5) 0.0220(15) Uani 1 1 d . . .
H13A H 0.2425 -0.0293 0.3061 0.026 Uiso 1 1 calc R . .
C14 C 0.8815(6) 0.2332(6) 0.3771(5) 0.0238(16) Uani 1 1 d . . .
H14A H 0.9287 0.2104 0.3630 0.029 Uiso 1 1 calc R . .
C15 C 0.9468(5) 0.9088(5) 0.6303(5) 0.0223(15) Uani 1 1 d . . .
H15A H 0.9646 0.9214 0.5895 0.027 Uiso 1 1 calc R . .
C16 C 0.8283(5) 0.8239(5) 0.6654(5) 0.0164(13) Uani 1 1 d . . .
C17 C 0.7995(6) 0.1714(5) 0.3722(5) 0.0226(15) Uani 1 1 d . . .
H17A H 0.7920 0.1078 0.3558 0.027 Uiso 1 1 calc R . .
C18 C 0.2555(5) -0.0065(5) 0.2062(4) 0.0191(14) Uani 1 1 d . . .
C19 C 0.7941(5) 0.0371(5) 0.5071(5) 0.0214(15) Uani 1 1 d . . .
H19A H 0.7580 -0.0267 0.4729 0.026 Uiso 1 1 calc R . .
C20 C 0.9441(5) 0.1683(6) 0.5669(6) 0.0273(17) Uani 1 1 d . . .
H20A H 1.0082 0.1922 0.5728 0.033 Uiso 1 1 calc R . .
C21 C 0.0366(5) 0.3652(5) 0.0265(4) 0.0186(14) Uani 1 1 d . . .
C22 C 0.8931(5) 0.8724(5) 0.7527(5) 0.0207(14) Uani 1 1 d . . .
H22A H 0.8749 0.8617 0.7940 0.025 Uiso 1 1 calc R . .
C23 C 0.4760(5) 0.5291(5) 0.1640(4) 0.0189(14) Uani 1 1 d . . .
C24 C 0.9008(5) 0.2286(5) 0.6058(5) 0.0229(15) Uani 1 1 d . . .
H24A H 0.9366 0.2926 0.6389 0.028 Uiso 1 1 calc R . .
C25 C 0.3902(7) 0.5646(7) 0.0448(5) 0.038(2) Uani 1 1 d . . .
H25A H 0.3862 0.5725 -0.0049 0.045 Uiso 1 1 calc R . .
C26 C 0.1032(6) -0.0869(6) 0.0735(5) 0.037(2) Uani 1 1 d . . .
H26A H 0.0677 -0.1001 0.0154 0.044 Uiso 1 1 calc R . .
C27 C 0.1284(6) 0.3540(7) -0.0845(5) 0.0306(18) Uani 1 1 d . . .
H27A H 0.1593 0.3509 -0.1216 0.037 Uiso 1 1 calc R . .
C28 C 0.1101(6) -0.1053(6) 0.2012(6) 0.0305(18) Uani 1 1 d . . .
H28A H 0.0800 -0.1326 0.2288 0.037 Uiso 1 1 calc R . .
C29 C 0.4714(6) 0.5432(7) 0.0912(5) 0.0324(19) Uani 1 1 d . . .
H29A H 0.5216 0.5386 0.0730 0.039 Uiso 1 1 calc R . .
C30 C 0.0578(6) -0.1251(6) 0.1159(6) 0.034(2) Uani 1 1 d . . .
H30A H -0.0085 -0.1641 0.0861 0.041 Uiso 1 1 calc R . .
C31 C 0.8913(6) 0.0732(6) 0.5196(6) 0.0266(17) Uani 1 1 d . . .
H31A H 0.9212 0.0328 0.4958 0.032 Uiso 1 1 calc R . .
C32 C 0.3173(6) 0.5738(6) 0.0723(5) 0.0282(17) Uani 1 1 d . . .
H32A H 0.2644 0.5886 0.0416 0.034 Uiso 1 1 calc R . .
C33 C 1.0112(5) 0.9558(6) 0.7175(6) 0.0270(17) Uani 1 1 d . . .
H33A H 1.0722 1.0002 0.7352 0.032 Uiso 1 1 calc R . .
C34 C 0.1686(5) 0.3349(6) -0.0124(5) 0.0225(15) Uani 1 1 d . . .
H34A H 0.2262 0.3192 -0.0016 0.027 Uiso 1 1 calc R . .
C35 C -0.0030(6) 0.3833(6) -0.0452(5) 0.0260(16) Uani 1 1 d . . .
H35A H -0.0604 0.3994 -0.0563 0.031 Uiso 1 1 calc R . .
C36 C 0.0431(6) 0.3776(6) -0.1008(5) 0.0277(17) Uani 1 1 d . . .
H36A H 0.0163 0.3897 -0.1491 0.033 Uiso 1 1 calc R . .
O1 O 0.5598(3) 0.3622(3) 0.3680(3) 0.0118(9) Uani 1 1 d . . .
O2 O 0.6858(3) 0.4472(3) 0.5291(3) 0.0113(9) Uani 1 1 d . . .
O3 O 0.5782(3) 0.2567(3) 0.4637(3) 0.0130(9) Uani 1 1 d . . .
O4 O 0.7415(3) 0.4882(3) 0.4090(3) 0.0143(9) Uani 1 1 d . . .
O5 O 0.8770(3) 0.5287(3) 0.5477(3) 0.0137(9) Uani 1 1 d . . .
O6 O 0.9122(3) 0.5209(4) 0.4253(3) 0.0169(10) Uani 1 1 d . . .
O7 O 0.4864(3) 0.6189(3) 0.3884(3) 0.0103(8) Uani 1 1 d . . .
O8 O 0.4464(3) 0.4417(3) 0.3111(3) 0.0137(9) Uani 1 1 d . . .
O9 O 0.2853(3) 0.5080(3) 0.2836(3) 0.0125(9) Uani 1 1 d . . .
O10 O 0.5371(4) 0.3980(4) 0.1959(3) 0.0251(11) Uani 1 1 d . . .
O11 O 0.6505(4) 0.5185(4) 0.1866(4) 0.0285(13) Uani 1 1 d . . .
O12 O 0.6101(3) 0.5565(4) 0.3105(3) 0.0172(10) Uani 1 1 d . . .
O13 O 0.6121(3) 0.6976(3) 0.5429(3) 0.0112(9) Uani 1 1 d . . .
O14 O 0.7327(3) 0.6217(3) 0.6073(3) 0.0116(9) Uani 1 1 d . . .
O15 O 0.6836(3) 0.7537(3) 0.7218(3) 0.0131(9) Uani 1 1 d . . .
O16 O 0.6889(3) 0.8078(3) 0.4721(3) 0.0143(9) Uani 1 1 d . . .
O17 O 0.7519(3) 0.6800(3) 0.4757(3) 0.0152(9) Uani 1 1 d . . .
O18 O 0.8333(3) 0.8021(4) 0.4445(3) 0.0197(10) Uani 1 1 d . . .
O19 O 0.2973(3) 0.3168(3) 0.1466(3) 0.0146(9) Uani 1 1 d . . .
O20 O 0.1560(3) 0.3252(3) 0.2149(3) 0.0138(9) Uani 1 1 d . . .
O21 O 0.1212(3) 0.1726(3) 0.0731(3) 0.0195(10) Uani 1 1 d . . .
H21A H 0.1640 0.1474 0.0777 0.029 Uiso 1 1 calc R . .
O22 O -0.1125(4) 0.3943(5) 0.0587(4) 0.0406(16) Uani 1 1 d . . .
O23 O -0.0506(4) 0.2761(4) 0.0937(3) 0.0266(12) Uani 1 1 d . . .
O24 O 0.0478(4) 0.4437(4) 0.1808(3) 0.0222(11) Uani 1 1 d . . .
O25 O 0.4502(3) 0.1497(3) 0.2566(3) 0.0153(9) Uani 1 1 d . . .
O26 O 0.3856(3) 0.1205(3) 0.3788(3) 0.0121(9) Uani 1 1 d . . .
O27 O 0.4601(4) 0.0003(4) 0.2924(3) 0.0196(10) Uani 1 1 d . . .
H27B H 0.4437 -0.0296 0.3177 0.029 Uiso 1 1 calc R . .
O28 O 0.2865(4) 0.1185(4) 0.1044(3) 0.0282(12) Uani 1 1 d . . .
O29 O 0.1895(6) -0.0242(5) -0.0278(4) 0.0461(18) Uani 1 1 d . . .
O30 O 0.3473(5) -0.0138(5) 0.0758(4) 0.0377(14) Uani 1 1 d . . .
O31 O 0.8150(3) 0.3819(3) 0.6460(3) 0.0183(10) Uani 1 1 d . . .
O32 O 0.8162(4) 0.3097(4) 0.7642(3) 0.0243(11) Uani 1 1 d . . .
H32B H 0.7752 0.2832 0.7766 0.037 Uiso 1 1 calc R . .
O33 O 0.6408(3) 0.2663(3) 0.6313(3) 0.0127(9) Uani 1 1 d . . .
O34 O 0.6309(3) 0.0790(3) 0.6175(3) 0.0160(9) Uani 1 1 d . . .
O35 O 0.6001(3) -0.0526(3) 0.4833(3) 0.0147(9) Uani 1 1 d . . .
O36 O 0.5666(3) 0.0889(3) 0.4792(3) 0.0141(9) Uani 1 1 d . . .
O37 O 0.5000 0.5000 0.5000 0.0182(14) Uani 1 2 d SU . .
O1W O 0.5823(4) 0.2435(4) 0.2147(4) 0.0282(12) Uani 1 1 d . . .
H1WA H 0.6333 0.2919 0.2508 0.042 Uiso 1 1 d R . .
H1WB H 0.5870 0.1974 0.2275 0.042 Uiso 1 1 d R . .
O2W O 0.4140(5) 0.2238(6) 0.0698(4) 0.056(2) Uani 1 1 d . . .
H2WA H 0.3663 0.2386 0.0425 0.067 Uiso 1 1 d R . .
H2WB H 0.3938 0.1639 0.0486 0.067 Uiso 1 1 d R . .
O3W O 0.9971(3) 0.5133(4) 0.6823(3) 0.0207(11) Uani 1 1 d . . .
H3WC H 1.0465 0.5586 0.7256 0.025 Uiso 1 1 d R . .
H3WA H 0.9950 0.5123 0.6343 0.025 Uiso 1 1 d R . .
O4W O 0.9704(4) 0.6947(4) 0.7179(3) 0.0244(11) Uani 1 1 d . . .
H4WA H 0.9593 0.7313 0.7576 0.029 Uiso 1 1 d R . .
H4WB H 1.0304 0.7017 0.7476 0.029 Uiso 1 1 d R . .
O5W O 0.5138(4) 0.7741(4) 0.3274(3) 0.0212(10) Uani 1 1 d . . .
H5WA H 0.4510 0.7546 0.2985 0.025 Uiso 1 1 d R . .
H5WB H 0.5264 0.7286 0.2972 0.025 Uiso 1 1 d R . .
O6W O 0.3361(4) 0.7862(4) 0.2138(3) 0.0273(12) Uani 1 1 d . . .
H6WA H 0.3283 0.7478 0.1645 0.033 Uiso 1 1 d R . .
H6WB H 0.3427 0.8368 0.2067 0.033 Uiso 1 1 d R . .
O7W O 0.2992(6) -0.2144(5) 0.0520(4) 0.0516(18) Uani 1 1 d . . .
H7WA H 0.2995 -0.1601 0.0547 0.077 Uiso 1 1 d R . .
H7WB H 0.2427 -0.2551 0.0148 0.077 Uiso 1 1 d R . .
O8W O 1.1560(6) 0.5076(7) 0.8052(5) 0.064(3) Uani 1 1 d . . .
H8WB H 1.1294 0.4855 0.8324 0.096 Uiso 1 1 d R . .
H8WC H 1.1457 0.4631 0.7581 0.096 Uiso 1 1 d R . .
O9W O 0.2419(6) 0.1291(7) -0.0800(5) 0.078(3) Uani 1 1 d . . .
H9WA H 0.2558 0.1183 -0.1235 0.118 Uiso 1 1 d R . .
H9WB H 0.2126 0.0772 -0.0816 0.118 Uiso 1 1 d R . .
O10W O 1.1738(7) 0.8027(9) 0.8301(6) 0.101(4) Uani 1 1 d . . .
H10A H 1.1972 0.8428 0.8827 0.152 Uiso 1 1 d R . .
H10B H 1.1861 0.8302 0.7997 0.152 Uiso 1 1 d R . .
O11W O 0.7185(7) 0.3212(10) 0.1715(8) 0.111(5) Uani 1 1 d . . .
H11A H 0.7622 0.2943 0.1756 0.167 Uiso 1 1 d R . .
H11C H 0.7462 0.3795 0.2059 0.167 Uiso 1 1 d R . .
O12W O 0.5542(12) 0.2705(12) 0.0221(10) 0.058(4) Uani 0.50 1 d PU . .
H12E H 0.6116 0.2898 0.0638 0.070 Uiso 0.50 1 d PR . .
H12D H 0.5099 0.2555 0.0389 0.070 Uiso 0.50 1 d PR . .
O13W O 0.6684(11) 0.7951(12) 0.2787(9) 0.061(4) Uani 0.50 1 d PU . .
H13B H 0.7046 0.7619 0.2891 0.091 Uiso 0.50 1 d PR . .
H13C H 0.6646 0.8272 0.3250 0.091 Uiso 0.50 1 d PR . .
O14W O 0.8103(12) 0.6711(12) 0.2644(9) 0.061(4) Uani 0.50 1 d P . .
H14E H 0.8153 0.7060 0.3139 0.073 Uiso 0.50 1 d PR . .
H14B H 0.7590 0.6220 0.2393 0.073 Uiso 0.50 1 d PR . .
O15W O 0.3597(19) 0.2750(16) -0.1051(13) 0.094(7) Uani 0.50 1 d P . .
H15E H 0.4160 0.2780 -0.0708 0.113 Uiso 0.50 1 d PR . .
H15B H 0.3542 0.2575 -0.1568 0.113 Uiso 0.50 1 d PR . .
O16W O 0.736(2) 0.9039(19) 0.2284(13) 0.176(18) Uani 0.50 1 d P . .
H16B H 0.6982 0.8499 0.2157 0.211 Uiso 0.50 1 d PR . .
H16C H 0.7875 0.9110 0.2715 0.211 Uiso 0.50 1 d PR . .


_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
Th1 O37 2.2467(2) . ?
Th1 O13 2.507(4) . ?
Th1 O4 2.541(4) . ?
Th1 O8 2.542(4) . ?
Th1 O1 2.547(5) . ?
Th1 O14 2.555(4) . ?
Th1 O7 2.557(4) . ?
Th1 O12 2.571(5) . ?
Th1 O17 2.576(4) . ?
Th1 O2 2.592(5) . ?
Th1 As3 3.3055(7) . ?
Th1 As1 3.3146(7) . ?
Th2 O19 2.332(4) . ?
Th2 O15 2.345(4) 2_666 ?
Th2 O25 2.382(5) . ?
Th2 O1 2.417(4) . ?
Th2 O2W 2.483(6) . ?
Th2 O8 2.489(5) . ?
Th2 O1W 2.499(5) . ?
Th2 O10 2.525(5) . ?
Th2 O28 2.637(6) . ?
Th3 O9 2.304(4) 2_666 ?
Th3 O31 2.331(5) . ?
Th3 O20 2.375(4) 2_666 ?
Th3 O14 2.457(4) . ?
Th3 O2 2.488(4) . ?
Th3 O5 2.500(4) . ?
Th3 O3W 2.540(5) . ?
Th3 O24 2.547(5) 2_666 ?
Th3 O4W 2.588(5) . ?
Th4 O3 2.295(4) 2_666 ?
Th4 O33 2.315(4) 2_666 ?
Th4 O26 2.317(4) 2_666 ?
Th4 O7 2.443(4) . ?
Th4 O13 2.489(4) . ?
Th4 O16 2.510(4) . ?
Th4 O5W 2.542(5) . ?
Th4 O35 2.547(5) 1_565 ?
Th4 O36 2.667(4) 2_666 ?
As1 O3 1.656(4) . ?
As1 O2 1.686(4) . ?
As1 O1 1.700(4) . ?
As1 C10 1.910(6) . ?
As2 O9 1.665(4) . ?
As2 O8 1.691(5) . ?
As2 O7 1.697(4) . ?
As2 C8 1.912(6) . ?
As3 O15 1.657(4) . ?
As3 O13 1.696(4) . ?
As3 O14 1.703(4) . ?
As3 C16 1.914(7) . ?
As4 O20 1.652(4) . ?
As4 O19 1.671(4) . ?
As4 O21 1.728(5) . ?
As4 C7 1.910(7) . ?
As5 O25 1.653(5) . ?
As5 O26 1.662(4) . ?
As5 O27 1.739(5) . ?
As5 C18 1.932(7) . ?
As6 O31 1.646(5) . ?
As6 O33 1.657(4) . ?
As6 O32 1.725(5) . ?
As6 C3 1.941(7) . ?
S1 O6 1.436(4) . ?
S1 O4 1.464(4) . ?
S1 O5 1.474(4) . ?
S1 C9 1.781(7) . ?
S2 O11 1.441(5) . ?
S2 O12 1.460(5) . ?
S2 O10 1.465(6) . ?
S2 C23 1.767(7) . ?
S3 O18 1.444(5) . ?
S3 O17 1.454(5) . ?
S3 O16 1.471(4) . ?
S3 C5 1.777(7) . ?
S4 O22 1.452(6) . ?
S4 O23 1.453(6) . ?
S4 O24 1.478(5) . ?
S4 C21 1.778(7) . ?
S5 O30 1.441(6) . ?
S5 O29 1.446(6) . ?
S5 O28 1.479(6) . ?
S5 C11 1.771(9) . ?
S6 O34 1.443(5) . ?
S6 O35 1.464(5) . ?
S6 O36 1.476(5) . ?
S6 C6 1.769(6) . ?
C1 C9 1.385(9) . ?
C1 C14 1.399(11) . ?
C1 H1A 0.9300 . ?
C2 C8 1.392(9) . ?
C2 C32 1.398(10) . ?
C2 H2A 0.9300 . ?
C3 C6 1.384(10) . ?
C3 C24 1.393(9) . ?
C4 C10 1.376(10) . ?
C4 C17 1.404(9) . ?
C4 H4A 0.9300 . ?
C5 C16 1.399(10) . ?
C5 C15 1.405(9) . ?
C6 C19 1.397(9) . ?
C7 C34 1.390(10) . ?
C7 C21 1.407(9) . ?
C8 C23 1.398(9) . ?
C9 C10 1.397(9) . ?
C11 C18 1.389(10) . ?
C11 C26 1.394(11) . ?
C12 C33 1.382(12) . ?
C12 C22 1.402(10) . ?
C12 H12A 0.9300 . ?
C13 C18 1.384(11) . ?
C13 C28 1.393(10) . ?
C13 H13A 0.9300 . ?
C14 C17 1.389(10) . ?
C14 H14A 0.9300 . ?
C15 C33 1.380(11) . ?
C15 H15A 0.9300 . ?
C16 C22 1.384(10) . ?
C17 H17A 0.9300 . ?
C19 C31 1.386(10) . ?
C19 H19A 0.9300 . ?
C20 C31 1.377(11) . ?
C20 C24 1.396(10) . ?
C20 H20A 0.9300 . ?
C21 C35 1.381(10) . ?
C22 H22A 0.9300 . ?
C23 C29 1.384(10) . ?
C24 H24A 0.9300 . ?
C25 C32 1.366(12) . ?
C25 C29 1.409(12) . ?
C25 H25A 0.9300 . ?
C26 C30 1.391(14) . ?
C26 H26A 0.9300 . ?
C27 C36 1.378(12) . ?
C27 C34 1.399(10) . ?
C27 H27A 0.9300 . ?
C28 C30 1.365(12) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.390(11) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
O3 Th4 2.295(4) 2_666 ?
O9 Th3 2.304(4) 2_666 ?
O15 Th2 2.345(4) 2_666 ?
O20 Th3 2.375(4) 2_666 ?
O21 H21A 0.8200 . ?
O24 Th3 2.547(5) 2_666 ?
O26 Th4 2.317(4) 2_666 ?
O27 H27B 0.8200 . ?
O32 H32B 0.8200 . ?
O33 Th4 2.315(4) 2_666 ?
O35 Th4 2.547(5) 1_545 ?
O36 Th4 2.667(4) 2_666 ?
O37 Th1 2.2467(2) 2_666 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8502 . ?
O3W H3WC 0.8500 . ?
O3W H3WA 0.8501 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8499 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8499 . ?
O6W H6WA 0.8501 . ?
O6W H6WB 0.8500 . ?
O7W H7WA 0.8499 . ?
O7W H7WB 0.8500 . ?
O8W H8WB 0.8500 . ?
O8W H8WC 0.8500 . ?
O9W H9WA 0.8500 . ?
O9W H9WB 0.8500 . ?
O10W H10A 0.8500 . ?
O10W H10B 0.8501 . ?
O11W H11A 0.8501 . ?
O11W H11C 0.8500 . ?
O12W H12E 0.8500 . ?
O12W H12D 0.8500 . ?
O13W H13B 0.8500 . ?
O13W H13C 0.8501 . ?
O14W H14E 0.8501 . ?
O14W H14B 0.8500 . ?
O15W H15E 0.8501 . ?
O15W H15B 0.8501 . ?
O16W H16B 0.8501 . ?
O16W H16C 0.8499 . ?

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
O37 Th1 O13 77.54(10) . . ?
O37 Th1 O4 139.69(11) . . ?
O13 Th1 O4 131.41(14) . . ?
O37 Th1 O8 76.76(10) . . ?
O13 Th1 O8 115.62(14) . . ?
O4 Th1 O8 104.98(14) . . ?
O37 Th1 O1 82.62(9) . . ?
O13 Th1 O1 160.15(14) . . ?
O4 Th1 O1 66.26(14) . . ?
O8 Th1 O1 58.16(14) . . ?
O37 Th1 O14 83.62(9) . . ?
O13 Th1 O14 60.43(14) . . ?
O4 Th1 O14 88.97(14) . . ?
O8 Th1 O14 160.33(14) . . ?
O1 Th1 O14 118.14(14) . . ?
O37 Th1 O7 82.46(9) . . ?
O13 Th1 O7 58.86(13) . . ?
O4 Th1 O7 134.15(14) . . ?
O8 Th1 O7 59.93(14) . . ?
O1 Th1 O7 118.07(14) . . ?
O14 Th1 O7 119.27(14) . . ?
O37 Th1 O12 140.31(10) . . ?
O13 Th1 O12 105.24(15) . . ?
O4 Th1 O12 67.34(15) . . ?
O8 Th1 O12 66.29(15) . . ?
O1 Th1 O12 89.65(15) . . ?
O14 Th1 O12 132.99(15) . . ?
O7 Th1 O12 67.10(14) . . ?
O37 Th1 O17 142.02(10) . . ?
O13 Th1 O17 66.41(14) . . ?
O4 Th1 O17 67.58(15) . . ?
O8 Th1 O17 129.17(14) . . ?
O1 Th1 O17 133.03(14) . . ?
O14 Th1 O17 68.76(14) . . ?
O7 Th1 O17 88.70(14) . . ?
O12 Th1 O17 64.78(15) . . ?
O37 Th1 O2 76.83(9) . . ?
O13 Th1 O2 114.94(13) . . ?
O4 Th1 O2 65.82(14) . . ?
O8 Th1 O2 114.82(14) . . ?
O1 Th1 O2 60.10(13) . . ?
O14 Th1 O2 58.05(14) . . ?
O7 Th1 O2 159.28(13) . . ?
O12 Th1 O2 131.39(14) . . ?
O17 Th1 O2 107.26(14) . . ?
O37 Th1 As3 81.639(13) . . ?
O13 Th1 As3 30.13(9) . . ?
O4 Th1 As3 110.22(10) . . ?
O8 Th1 As3 143.86(10) . . ?
O1 Th1 As3 146.41(10) . . ?
O14 Th1 As3 30.50(10) . . ?
O7 Th1 As3 88.94(9) . . ?
O12 Th1 As3 120.81(11) . . ?
O17 Th1 As3 61.25(10) . . ?
O2 Th1 As3 87.44(9) . . ?
O37 Th1 As1 81.116(12) . . ?
O13 Th1 As1 143.40(10) . . ?
O4 Th1 As1 59.01(11) . . ?
O8 Th1 As1 87.46(11) . . ?
O1 Th1 As1 30.25(10) . . ?
O14 Th1 As1 88.05(10) . . ?
O7 Th1 As1 146.11(10) . . ?
O12 Th1 As1 110.17(11) . . ?
O17 Th1 As1 121.73(10) . . ?
O2 Th1 As1 30.12(9) . . ?
As3 Th1 As1 117.514(17) . . ?
O19 Th2 O15 76.58(15) . 2_666 ?
O19 Th2 O25 136.26(16) . . ?
O15 Th2 O25 73.22(16) 2_666 . ?
O19 Th2 O1 130.71(15) . . ?
O15 Th2 O1 88.67(15) 2_666 . ?
O25 Th2 O1 79.55(15) . . ?
O19 Th2 O2W 74.6(2) . . ?
O15 Th2 O2W 132.12(18) 2_666 . ?
O25 Th2 O2W 103.9(2) . . ?
O1 Th2 O2W 138.76(18) . . ?
O19 Th2 O8 70.58(15) . . ?
O15 Th2 O8 79.76(15) 2_666 . ?
O25 Th2 O8 131.90(14) . . ?
O1 Th2 O8 60.52(15) . . ?
O2W Th2 O8 123.6(2) . . ?
O19 Th2 O1W 141.57(17) . . ?
O15 Th2 O1W 139.62(17) 2_666 . ?
O25 Th2 O1W 67.94(17) . . ?
O1 Th2 O1W 74.08(17) . . ?
O2W Th2 O1W 69.7(2) . . ?
O8 Th2 O1W 119.14(17) . . ?
O19 Th2 O10 85.86(17) . . ?
O15 Th2 O10 147.63(16) 2_666 . ?
O25 Th2 O10 134.48(16) . . ?
O1 Th2 O10 82.43(16) . . ?
O2W Th2 O10 65.8(2) . . ?
O8 Th2 O10 68.75(15) . . ?
O1W Th2 O10 67.00(18) . . ?
O19 Th2 O28 72.72(17) . . ?
O15 Th2 O28 72.18(16) 2_666 . ?
O25 Th2 O28 68.37(16) . . ?
O1 Th2 O28 146.08(16) . . ?
O2W Th2 O28 63.2(2) . . ?
O8 Th2 O28 137.86(16) . . ?
O1W Th2 O28 102.46(19) . . ?
O10 Th2 O28 128.17(17) . . ?
O9 Th3 O31 74.29(16) 2_666 . ?
O9 Th3 O20 72.73(16) 2_666 2_666 ?
O31 Th3 O20 136.20(16) . 2_666 ?
O9 Th3 O14 88.51(15) 2_666 . ?
O31 Th3 O14 135.66(16) . . ?
O20 Th3 O14 71.04(15) 2_666 . ?
O9 Th3 O2 79.45(14) 2_666 . ?
O31 Th3 O2 75.97(16) . . ?
O20 Th3 O2 124.16(15) 2_666 . ?
O14 Th3 O2 60.65(15) . . ?
O9 Th3 O5 147.52(15) 2_666 . ?
O31 Th3 O5 94.17(16) . . ?
O20 Th3 O5 128.62(16) 2_666 . ?
O14 Th3 O5 78.77(14) . . ?
O2 Th3 O5 68.24(13) . . ?
O9 Th3 O3W 135.80(16) 2_666 . ?
O31 Th3 O3W 71.53(16) . . ?
O20 Th3 O3W 116.38(16) 2_666 . ?
O14 Th3 O3W 135.68(15) . . ?
O2 Th3 O3W 117.38(15) . . ?
O5 Th3 O3W 62.66(15) . . ?
O9 Th3 O24 82.74(16) 2_666 2_666 ?
O31 Th3 O24 78.43(17) . 2_666 ?
O20 Th3 O24 69.56(16) 2_666 2_666 ?
O14 Th3 O24 140.49(15) . 2_666 ?
O2 Th3 O24 151.93(17) . 2_666 ?
O5 Th3 O24 125.36(15) . 2_666 ?
O3W Th3 O24 63.73(15) . 2_666 ?
O9 Th3 O4W 136.00(16) 2_666 . ?
O31 Th3 O4W 139.90(16) . . ?
O20 Th3 O4W 63.31(16) 2_666 . ?
O14 Th3 O4W 79.29(16) . . ?
O2 Th3 O4W 126.85(16) . . ?
O5 Th3 O4W 71.03(16) . . ?
O3W Th3 O4W 68.57(17) . . ?
O24 Th3 O4W 80.72(18) 2_666 . ?
O3 Th4 O33 74.43(15) 2_666 2_666 ?
O3 Th4 O26 75.57(15) 2_666 2_666 ?
O33 Th4 O26 139.54(15) 2_666 2_666 ?
O3 Th4 O7 88.79(15) 2_666 . ?
O33 Th4 O7 75.49(15) 2_666 . ?
O26 Th4 O7 130.17(15) 2_666 . ?
O3 Th4 O13 80.01(15) 2_666 . ?
O33 Th4 O13 129.15(16) 2_666 . ?
O26 Th4 O13 70.11(15) 2_666 . ?
O7 Th4 O13 60.60(14) . . ?
O3 Th4 O16 145.99(15) 2_666 . ?
O33 Th4 O16 135.04(15) 2_666 . ?
O26 Th4 O16 83.25(15) 2_666 . ?
O7 Th4 O16 84.86(14) . . ?
O13 Th4 O16 67.78(14) . . ?
O3 Th4 O5W 141.46(16) 2_666 . ?
O33 Th4 O5W 67.77(15) 2_666 . ?
O26 Th4 O5W 140.78(16) 2_666 . ?
O7 Th4 O5W 75.06(15) . . ?
O13 Th4 O5W 118.73(15) . . ?
O16 Th4 O5W 68.23(15) . . ?
O3 Th4 O35 129.98(15) 2_666 1_565 ?
O33 Th4 O35 104.49(15) 2_666 1_565 ?
O26 Th4 O35 75.55(15) 2_666 1_565 ?
O7 Th4 O35 140.43(14) . 1_565 ?
O13 Th4 O35 125.42(14) . 1_565 ?
O16 Th4 O35 67.17(14) . 1_565 ?
O5W Th4 O35 68.93(16) . 1_565 ?
O3 Th4 O36 67.13(15) 2_666 2_666 ?
O33 Th4 O36 70.76(15) 2_666 2_666 ?
O26 Th4 O36 72.90(14) 2_666 2_666 ?
O7 Th4 O36 142.57(14) . 2_666 ?
O13 Th4 O36 135.33(14) . 2_666 ?
O16 Th4 O36 131.05(14) . 2_666 ?
O5W Th4 O36 105.72(15) . 2_666 ?
O35 Th4 O36 65.76(14) 1_565 2_666 ?
O3 As1 O2 112.9(2) . . ?
O3 As1 O1 111.1(2) . . ?
O2 As1 O1 99.0(2) . . ?
O3 As1 C10 107.6(3) . . ?
O2 As1 C10 112.3(2) . . ?
O1 As1 C10 114.1(2) . . ?
O3 As1 Th1 131.24(16) . . ?
O2 As1 Th1 50.49(15) . . ?
O1 As1 Th1 49.01(15) . . ?
C10 As1 Th1 121.2(2) . . ?
O9 As2 O8 113.0(2) . . ?
O9 As2 O7 113.2(2) . . ?
O8 As2 O7 97.4(2) . . ?
O9 As2 C8 106.4(3) . . ?
O8 As2 C8 113.4(2) . . ?
O7 As2 C8 113.6(2) . . ?
O9 As2 Th1 132.63(15) . . ?
O8 As2 Th1 48.74(15) . . ?
O7 As2 Th1 49.29(15) . . ?
C8 As2 Th1 121.0(2) . . ?
O15 As3 O13 112.4(2) . . ?
O15 As3 O14 114.7(2) . . ?
O13 As3 O14 97.1(2) . . ?
O15 As3 C16 108.4(3) . . ?
O13 As3 C16 116.0(3) . . ?
O14 As3 C16 108.1(2) . . ?
O15 As3 Th1 132.04(16) . . ?
O13 As3 Th1 47.91(15) . . ?
O14 As3 Th1 49.57(14) . . ?
C16 As3 Th1 119.5(2) . . ?
O20 As4 O19 115.4(2) . . ?
O20 As4 O21 105.6(2) . . ?
O19 As4 O21 107.0(2) . . ?
O20 As4 C7 118.1(3) . . ?
O19 As4 C7 105.2(3) . . ?
O21 As4 C7 104.6(3) . . ?
O25 As5 O26 116.8(2) . . ?
O25 As5 O27 104.5(2) . . ?
O26 As5 O27 106.3(2) . . ?
O25 As5 C18 120.0(3) . . ?
O26 As5 C18 102.5(3) . . ?
O27 As5 C18 105.7(3) . . ?
O31 As6 O33 115.5(2) . . ?
O31 As6 O32 108.3(3) . . ?
O33 As6 O32 105.3(2) . . ?
O31 As6 C3 102.6(3) . . ?
O33 As6 C3 118.7(3) . . ?
O32 As6 C3 105.8(3) . . ?
O6 S1 O4 114.1(3) . . ?
O6 S1 O5 111.8(3) . . ?
O4 S1 O5 111.2(3) . . ?
O6 S1 C9 107.9(3) . . ?
O4 S1 C9 104.9(3) . . ?
O5 S1 C9 106.2(3) . . ?
O11 S2 O12 113.7(3) . . ?
O11 S2 O10 112.4(3) . . ?
O12 S2 O10 111.5(3) . . ?
O11 S2 C23 106.9(3) . . ?
O12 S2 C23 105.2(3) . . ?
O10 S2 C23 106.4(3) . . ?
O18 S3 O17 114.1(3) . . ?
O18 S3 O16 111.7(3) . . ?
O17 S3 O16 111.6(3) . . ?
O18 S3 C5 107.8(3) . . ?
O17 S3 C5 104.2(3) . . ?
O16 S3 C5 106.8(3) . . ?
O22 S4 O23 113.3(4) . . ?
O22 S4 O24 112.1(3) . . ?
O23 S4 O24 113.3(3) . . ?
O22 S4 C21 106.7(3) . . ?
O23 S4 C21 106.4(3) . . ?
O24 S4 C21 104.2(3) . . ?
O30 S5 O29 114.4(4) . . ?
O30 S5 O28 112.7(4) . . ?
O29 S5 O28 111.2(4) . . ?
O30 S5 C11 104.9(4) . . ?
O29 S5 C11 107.9(4) . . ?
O28 S5 C11 105.0(3) . . ?
O34 S6 O35 115.0(3) . . ?
O34 S6 O36 112.4(3) . . ?
O35 S6 O36 111.2(3) . . ?
O34 S6 C6 106.3(3) . . ?
O35 S6 C6 105.1(3) . . ?
O36 S6 C6 106.1(3) . . ?
C9 C1 C14 119.3(6) . . ?
C9 C1 H1A 120.3 . . ?
C14 C1 H1A 120.3 . . ?
C8 C2 C32 119.7(6) . . ?
C8 C2 H2A 120.1 . . ?
C32 C2 H2A 120.1 . . ?
C6 C3 C24 120.1(6) . . ?
C6 C3 As6 127.7(5) . . ?
C24 C3 As6 112.2(5) . . ?
C10 C4 C17 120.2(6) . . ?
C10 C4 H4A 119.9 . . ?
C17 C4 H4A 119.9 . . ?
C16 C5 C15 119.4(6) . . ?
C16 C5 S3 122.3(5) . . ?
C15 C5 S3 118.2(6) . . ?
C3 C6 C19 119.9(6) . . ?
C3 C6 S6 121.2(5) . . ?
C19 C6 S6 118.9(5) . . ?
C34 C7 C21 119.0(6) . . ?
C34 C7 As4 113.6(5) . . ?
C21 C7 As4 127.0(5) . . ?
C2 C8 C23 120.3(6) . . ?
C2 C8 As2 115.8(5) . . ?
C23 C8 As2 123.9(5) . . ?
C1 C9 C10 120.2(6) . . ?
C1 C9 S1 117.7(5) . . ?
C10 C9 S1 122.2(5) . . ?
C4 C10 C9 120.4(6) . . ?
C4 C10 As1 116.2(5) . . ?
C9 C10 As1 123.4(5) . . ?
C18 C11 C26 120.6(8) . . ?
C18 C11 S5 120.7(6) . . ?
C26 C11 S5 118.7(6) . . ?
C33 C12 C22 119.6(7) . . ?
C33 C12 H12A 120.2 . . ?
C22 C12 H12A 120.2 . . ?
C18 C13 C28 120.3(7) . . ?
C18 C13 H13A 119.8 . . ?
C28 C13 H13A 119.8 . . ?
C17 C14 C1 120.8(6) . . ?
C17 C14 H14A 119.6 . . ?
C1 C14 H14A 119.6 . . ?
C33 C15 C5 119.9(7) . . ?
C33 C15 H15A 120.1 . . ?
C5 C15 H15A 120.1 . . ?
C22 C16 C5 120.1(6) . . ?
C22 C16 As3 115.8(5) . . ?
C5 C16 As3 123.9(5) . . ?
C14 C17 C4 119.2(7) . . ?
C14 C17 H17A 120.4 . . ?
C4 C17 H17A 120.4 . . ?
C13 C18 C11 119.0(7) . . ?
C13 C18 As5 112.4(5) . . ?
C11 C18 As5 128.6(6) . . ?
C31 C19 C6 119.6(7) . . ?
C31 C19 H19A 120.2 . . ?
C6 C19 H19A 120.2 . . ?
C31 C20 C24 119.7(6) . . ?
C31 C20 H20A 120.2 . . ?
C24 C20 H20A 120.2 . . ?
C35 C21 C7 120.4(7) . . ?
C35 C21 S4 119.3(5) . . ?
C7 C21 S4 120.2(5) . . ?
C16 C22 C12 120.2(7) . . ?
C16 C22 H22A 119.9 . . ?
C12 C22 H22A 119.9 . . ?
C29 C23 C8 119.6(7) . . ?
C29 C23 S2 118.2(6) . . ?
C8 C23 S2 122.2(5) . . ?
C3 C24 C20 119.8(7) . . ?
C3 C24 H24A 120.1 . . ?
C20 C24 H24A 120.1 . . ?
C32 C25 C29 120.6(7) . . ?
C32 C25 H25A 119.7 . . ?
C29 C25 H25A 119.7 . . ?
C30 C26 C11 119.4(7) . . ?
C30 C26 H26A 120.3 . . ?
C11 C26 H26A 120.3 . . ?
C36 C27 C34 120.1(7) . . ?
C36 C27 H27A 119.9 . . ?
C34 C27 H27A 119.9 . . ?
C30 C28 C13 120.5(8) . . ?
C30 C28 H28A 119.8 . . ?
C13 C28 H28A 119.8 . . ?
C23 C29 C25 119.7(7) . . ?
C23 C29 H29A 120.2 . . ?
C25 C29 H29A 120.2 . . ?
C28 C30 C26 120.1(7) . . ?
C28 C30 H30A 119.9 . . ?
C26 C30 H30A 119.9 . . ?
C20 C31 C19 120.8(7) . . ?
C20 C31 H31A 119.6 . . ?
C19 C31 H31A 119.6 . . ?
C25 C32 C2 120.1(7) . . ?
C25 C32 H32A 120.0 . . ?
C2 C32 H32A 120.0 . . ?
C15 C33 C12 120.9(7) . . ?
C15 C33 H33A 119.6 . . ?
C12 C33 H33A 119.6 . . ?
C7 C34 C27 120.2(7) . . ?
C7 C34 H34A 119.9 . . ?
C27 C34 H34A 119.9 . . ?
C21 C35 C36 120.0(7) . . ?
C21 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C27 C36 C35 120.3(7) . . ?
C27 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
As1 O1 Th2 139.2(2) . . ?
As1 O1 Th1 100.74(19) . . ?
Th2 O1 Th1 120.04(18) . . ?
As1 O2 Th3 138.2(2) . . ?
As1 O2 Th1 99.39(18) . . ?
Th3 O2 Th1 117.69(17) . . ?
As1 O3 Th4 148.9(3) . 2_666 ?
S1 O4 Th1 139.3(3) . . ?
S1 O5 Th3 145.0(3) . . ?
As2 O7 Th4 141.0(2) . . ?
As2 O7 Th1 100.5(2) . . ?
Th4 O7 Th1 118.52(16) . . ?
As2 O8 Th2 136.8(2) . . ?
As2 O8 Th1 101.2(2) . . ?
Th2 O8 Th1 117.42(17) . . ?
As2 O9 Th3 149.0(2) . 2_666 ?
S2 O10 Th2 144.6(3) . . ?
S2 O12 Th1 140.1(3) . . ?
As3 O13 Th4 135.8(2) . . ?
As3 O13 Th1 102.0(2) . . ?
Th4 O13 Th1 118.64(16) . . ?
As3 O14 Th3 139.7(2) . . ?
As3 O14 Th1 99.93(19) . . ?
Th3 O14 Th1 120.34(17) . . ?
As3 O15 Th2 148.2(3) . 2_666 ?
S3 O16 Th4 146.1(3) . . ?
S3 O17 Th1 141.9(3) . . ?
As4 O19 Th2 136.4(3) . . ?
As4 O20 Th3 141.2(3) . 2_666 ?
As4 O21 H21A 109.5 . . ?
S4 O24 Th3 139.9(3) . 2_666 ?
As5 O25 Th2 138.1(2) . . ?
As5 O26 Th4 144.5(2) . 2_666 ?
As5 O27 H27B 109.5 . . ?
S5 O28 Th2 144.4(3) . . ?
As6 O31 Th3 146.3(3) . . ?
As6 O32 H32B 109.5 . . ?
As6 O33 Th4 149.1(2) . 2_666 ?
S6 O35 Th4 145.1(3) . 1_545 ?
S6 O36 Th4 129.1(2) . 2_666 ?
Th1 O37 Th1 180.0 2_666 . ?
Th2 O1W H1WA 109.2 . . ?
Th2 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 109.5 . . ?
Th2 O2W H2WA 105.9 . . ?
Th2 O2W H2WB 105.7 . . ?
H2WA O2W H2WB 106.3 . . ?
Th3 O3W H3WC 111.4 . . ?
Th3 O3W H3WA 100.0 . . ?
H3WC O3W H3WA 111.8 . . ?
Th3 O4W H4WA 99.2 . . ?
Th3 O4W H4WB 118.2 . . ?
H4WA O4W H4WB 99.4 . . ?
Th4 O5W H5WA 98.8 . . ?
Th4 O5W H5WB 118.4 . . ?
H5WA O5W H5WB 99.0 . . ?
H6WA O6W H6WB 100.1 . . ?
H7WA O7W H7WB 109.5 . . ?
H8WB O8W H8WC 109.5 . . ?
H9WA O9W H9WB 109.5 . . ?
H10A O10W H10B 109.5 . . ?
H11A O11W H11C 109.5 . . ?
H12E O12W H12D 109.6 . . ?
H13B O13W H13C 109.5 . . ?
H14E O14W H14B 110.1 . . ?
H15E O15W H15B 111.2 . . ?
H16B O16W H16C 101.5 . . ?

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
O21 H21A O28 0.82 1.94 2.743(7) 166.4 .
O1W H1WA O11W 0.85 2.32 2.673(10) 105.4 .
O1W H1WA O10 0.85 2.65 2.773(8) 89.1 .
O1W H1WB O25 0.85 2.36 2.729(7) 107.1 .
O5W H5WB O13W 0.85 2.39 2.765(14) 107.3 .
O2W H2WA O9W 0.85 2.21 2.733(10) 119.4 .
O3W H3WC O8W 0.85 2.27 2.710(8) 112.4 .
O3W H3WA O5 0.85 2.07 2.620(7) 122.0 .
O12W H12E O11W 0.85 1.90 2.72(2) 164.1 .
O12W H12D O2W 0.85 1.77 2.618(15) 177.6 .
O13W H13C O5W 0.85 2.30 2.765(13) 114.5 .
O14W H14B O11 0.85 1.79 2.645(17) 179.7 .
O16W H16B O13W 0.85 1.76 2.43(2) 133.4 .
O32 H32B O6W 0.82 1.93 2.740(8) 170.7 2_666
O3W H3WA O6 0.85 2.08 2.706(6) 129.9 2_766
O4W H4WA O20 0.85 2.10 2.611(7) 118.5 2_666
O5W H5WA O33 0.85 2.22 2.714(6) 117.1 2_666
O6W H6WA O7W 0.85 2.23 2.777(9) 122.0 1_565
O9W H9WA O16W 0.85 1.85 2.70(2) 169.6 2_665
O11W H11A O10W 0.85 1.97 2.791(18) 162.1 2_766
O16W H16B O15W 0.85 2.07 2.70(3) 130.9 2_665

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        74.58
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         3.785
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.262


####################################################################### 
# 
# 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_C72H65As12O78.50S12Th8
_database_code_depnum_ccdc_archive 'CCDC 1058425'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H65 As12 O78.50 S12 Th8'
_chemical_formula_weight         5326.32
_chemical_absolute_configuration ad

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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.9090(2)
_cell_length_b                   26.1828(4)
_cell_length_c                   30.3819(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12655.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19578
_cell_measurement_theta_min      3.2478
_cell_measurement_theta_max      76.3591

_exptl_crystal_description       plate-like
_exptl_crystal_colour            light-green
_exptl_crystal_size_max          0.1056
_exptl_crystal_size_mid          0.0722
_exptl_crystal_size_min          0.0147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9732
_exptl_absorpt_coefficient_mu    36.206
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_T_max  0.999

_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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)
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'CCD ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42451
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         76.55
_reflns_number_total             23080
_reflns_number_gt                19691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1271P)²+92.6121P] 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     SHELXL
_refine_ls_extinction_coef       0.000054(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.334(7)
_refine_ls_number_reflns         23080
_refine_ls_number_parameters     1623
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2005
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

# 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 0.556 -0.250 0.500 612 222 ' '
2 0.821 0.250 1.000 612 222 ' '
_platon_squeeze_details          
;
;

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
Th1 Th 0.64429(5) 0.39514(3) 0.79687(3) 0.03691(17) Uani 1 1 d . . .
Th2 Th 0.84090(5) 0.38398(3) 0.89218(3) 0.03518(16) Uani 1 1 d . . .
Th3 Th 0.59817(5) 0.26894(3) 0.71108(3) 0.03493(17) Uani 1 1 d . . .
Th4 Th 0.54824(5) 0.54356(3) 0.76499(3) 0.03778(18) Uani 1 1 d . . .
Th5 Th 0.84727(5) 0.43564(3) 0.70434(3) 0.03480(16) Uani 1 1 d . . .
Th6 Th 0.94340(4) 0.28895(3) 0.73696(3) 0.03502(17) Uani 1 1 d . . .
Th7 Th 0.64719(5) 0.44697(3) 0.60931(3) 0.03324(16) Uani 1 1 d . . .
Th8 Th 0.89411(5) 0.56139(3) 0.78985(3) 0.03521(17) Uani 1 1 d . . .
As1 As 0.75119(14) 0.28760(9) 0.80912(8) 0.0327(5) Uani 1 1 d . . .
As2 As 0.49052(16) 0.05512(10) 0.85793(9) 0.0394(5) Uani 1 1 d . . .
As3 As 0.52295(14) 0.41001(9) 0.71033(8) 0.0320(5) Uani 1 1 d . . .
As4 As 0.71172(15) 0.49884(9) 0.85020(9) 0.0348(5) Uani 1 1 d . . .
As5 As 0.79421(18) 0.18990(10) 0.69623(10) 0.0420(6) Uani 1 1 d . . .
As6 As 0.96093(17) 0.50758(11) 0.89937(9) 0.0414(6) Uani 1 1 d . . .
As7 As 0.70231(19) 0.64016(11) 0.80895(11) 0.0484(7) Uani 1 1 d . . .
As8 As 0.53136(17) 0.32189(10) 0.60116(9) 0.0406(6) Uani 1 1 d . . .
As9 As 0.96843(14) 0.42027(9) 0.79245(8) 0.0329(5) Uani 1 1 d . . .
As10 As 0.78025(14) 0.33224(9) 0.65125(8) 0.0324(5) Uani 1 1 d . . .
As11 As 0.74032(14) 0.54286(9) 0.69251(8) 0.0330(5) Uani 1 1 d . . .
As12 As 0.98226(17) 0.27688(10) 0.85978(9) 0.0406(5) Uani 1 1 d . . .
S1 S 0.6394(5) 0.3115(3) 0.9033(2) 0.0509(15) Uani 1 1 d . . .
S2 S 0.5502(4) 0.1554(2) 0.7886(2) 0.0422(12) Uani 1 1 d . . .
S3 S 0.4229(3) 0.3269(3) 0.7761(2) 0.0465(14) Uani 1 1 d . . .
S4 S 0.4980(4) 0.4771(3) 0.8688(2) 0.0514(15) Uani 1 1 d . . .
S5 S 0.6056(5) 0.1515(3) 0.6379(4) 0.073(3) Uani 1 1 d . . .
S6 S 1.0081(5) 0.4085(3) 0.9753(2) 0.0619(19) Uani 1 1 d . . .
S7 S 0.8932(5) 0.6836(3) 0.8509(3) 0.0596(18) Uani 1 1 d . . .
S8 S 0.4519(5) 0.4278(3) 0.5372(2) 0.0605(19) Uani 1 1 d . . .
S9 S 1.0671(4) 0.5032(2) 0.7242(2) 0.0444(13) Uani 1 1 d . . .
S10 S 0.9894(4) 0.3532(3) 0.6299(2) 0.0441(13) Uani 1 1 d . . .
S11 S 0.8490(4) 0.5199(3) 0.5980(2) 0.0489(14) Uani 1 1 d . . .
S12 S 1.0505(4) 0.1766(2) 0.7877(2) 0.0389(11) Uani 1 1 d . . .
O1 O 0.8359(9) 0.2649(6) 0.7824(5) 0.036(3) Uani 1 1 d . . .
O2 O 0.7697(8) 0.3480(6) 0.8285(5) 0.032(3) Uani 1 1 d . . .
O3 O 0.6685(10) 0.3034(6) 0.7747(6) 0.037(3) Uani 1 1 d . . .
O4 O 0.5756(14) 0.3084(10) 0.9350(8) 0.068(6) Uani 1 1 d . . .
O5 O 0.6104(10) 0.3316(7) 0.8610(7) 0.049(4) Uani 1 1 d . . .
O6 O 0.7170(13) 0.3399(8) 0.9183(8) 0.058(5) Uani 1 1 d . . .
O7 O 0.5044(11) 0.0373(7) 0.8061(5) 0.041(4) Uani 1 1 d . . .
O8 O 0.4065(10) 0.0282(6) 0.8812(7) 0.049(5) Uani 1 1 d . . .
O9 O 0.5783(13) 0.0386(9) 0.8873(7) 0.059(5) Uani 1 1 d . . .
H9B H 0.5683 0.0132 0.9022 0.089 Uiso 1 1 calc R . .
O10 O 0.5642(14) 0.2038(6) 0.7701(7) 0.053(5) Uani 1 1 d . . .
O11 O 0.6210(10) 0.1240(7) 0.7949(8) 0.054(5) Uani 1 1 d . . .
O12 O 0.4876(11) 0.1308(6) 0.7598(7) 0.044(4) Uani 1 1 d . . .
O13 O 0.5488(8) 0.4308(5) 0.6603(4) 0.025(3) Uani 1 1 d U . .
O14 O 0.5886(9) 0.3631(6) 0.7239(6) 0.036(3) Uani 1 1 d . . .
O15 O 0.5515(9) 0.4522(6) 0.7501(5) 0.033(3) Uani 1 1 d . . .
O16 O 0.3635(14) 0.3082(9) 0.8076(7) 0.064(6) Uani 1 1 d . . .
O17 O 0.4687(11) 0.2866(7) 0.7538(8) 0.054(5) Uani 1 1 d . . .
O18 O 0.4843(11) 0.3658(9) 0.7941(7) 0.055(5) Uani 1 1 d . . .
O19 O 0.7964(9) 0.5352(6) 0.8414(5) 0.036(3) Uani 1 1 d . . .
O20 O 0.6526(11) 0.4948(5) 0.8038(5) 0.033(3) Uani 1 1 d . . .
O21 O 0.7378(9) 0.4354(7) 0.8556(7) 0.044(4) Uani 1 1 d . . .
O22 O 0.4199(13) 0.4662(11) 0.8897(9) 0.075(7) Uani 1 1 d . . .
O23 O 0.5499(11) 0.4330(7) 0.8568(9) 0.058(6) Uani 1 1 d . . .
O24 O 0.4876(14) 0.5143(9) 0.8321(7) 0.064(6) Uani 1 1 d . . .
O25 O 0.7084(13) 0.2114(7) 0.7208(8) 0.059(5) Uani 1 1 d . . .
O26 O 0.8710(10) 0.2328(6) 0.6920(6) 0.037(3) Uani 1 1 d . . .
O27 O 0.8255(15) 0.1408(7) 0.7291(9) 0.066(6) Uani 1 1 d . . .
H27B H 0.8693 0.1486 0.7416 0.099 Uiso 1 1 calc R . .
O28 O 0.546(3) 0.1390(18) 0.6033(15) 0.152(19) Uani 1 1 d . . .
O29 O 0.603(2) 0.1221(11) 0.6792(12) 0.097(10) Uani 1 1 d . . .
O30 O 0.593(2) 0.2072(14) 0.6477(14) 0.124(15) Uani 1 1 d . . .
O31 O 0.9733(9) 0.5288(7) 0.8482(4) 0.036(3) Uani 1 1 d . . .
O32 O 0.8782(12) 0.4675(6) 0.9060(6) 0.045(4) Uani 1 1 d . . .
O33 O 0.9321(12) 0.5583(8) 0.9313(8) 0.060(6) Uani 1 1 d . . .
H33B H 0.9633 0.5601 0.9528 0.090 Uiso 1 1 calc R . .
O34 O 1.054(2) 0.3746(10) 1.0038(9) 0.096(10) Uani 1 1 d . . .
O35 O 0.9496(15) 0.4425(11) 0.9956(6) 0.075(7) Uani 1 1 d . . .
O36 O 0.9654(11) 0.3784(8) 0.9414(6) 0.049(4) Uani 1 1 d . . .
O37 O 0.7782(13) 0.6159(7) 0.7807(7) 0.055(5) Uani 1 1 d . . .
O38 O 0.6170(11) 0.6009(7) 0.8099(6) 0.048(4) Uani 1 1 d . . .
O39 O 0.675(2) 0.7000(19) 0.7802(14) 0.147(18) Uani 1 1 d . . .
H39B H 0.7169 0.7204 0.7817 0.220 Uiso 1 1 d R . .
O40 O 0.9286(14) 0.6363(7) 0.8349(7) 0.055(5) Uani 1 1 d . . .
O41 O 0.8539(16) 0.7141(10) 0.8149(10) 0.078(7) Uani 1 1 d . . .
O42 O 0.9557(17) 0.7103(10) 0.8789(11) 0.089(9) Uani 1 1 d . . .
O43 O 0.6073(11) 0.3632(6) 0.5885(6) 0.043(4) Uani 1 1 d . . .
O44 O 0.5198(11) 0.3072(8) 0.6557(7) 0.050(5) Uani 1 1 d . . .
O45 O 0.5545(14) 0.2683(7) 0.5712(7) 0.054(5) Uani 1 1 d . . .
H45B H 0.5685 0.2452 0.5879 0.081 Uiso 1 1 calc R . .
O46 O 0.5051(16) 0.4036(15) 0.5062(6) 0.107(13) Uani 1 1 d . . .
O47 O 0.394(2) 0.4658(12) 0.5203(13) 0.111(12) Uani 1 1 d . . .
O48 O 0.5057(15) 0.4505(8) 0.5719(7) 0.062(6) Uani 1 1 d . . .
O49 O 0.9461(8) 0.3982(7) 0.8423(5) 0.036(3) Uani 1 1 d . . .
O50 O 0.9034(9) 0.4677(6) 0.7784(6) 0.039(4) Uani 1 1 d . . .
O51 O 0.9408(10) 0.3787(6) 0.7510(5) 0.035(3) Uani 1 1 d . . .
O52 O 1.1228(13) 0.5228(9) 0.6925(8) 0.067(6) Uani 1 1 d . . .
O53 O 1.0034(8) 0.4686(7) 0.7064(7) 0.045(4) Uani 1 1 d . . .
O54 O 1.0236(11) 0.5424(7) 0.7506(7) 0.051(5) Uani 1 1 d . . .
O55 O 0.6947(9) 0.2961(6) 0.6600(6) 0.037(4) Uani 1 1 d . . .
O56 O 0.8349(9) 0.3380(5) 0.6985(5) 0.029(3) Uani 1 1 d . . .
O57 O 0.7540(12) 0.3950(7) 0.6424(6) 0.045(4) Uani 1 1 d . . .
O58 O 1.0629(13) 0.3671(9) 0.6082(10) 0.074(8) Uani 1 1 d . . .
O59 O 0.9344(10) 0.3949(8) 0.6410(7) 0.052(5) Uani 1 1 d . . .
O60 O 1.0039(12) 0.3204(7) 0.6683(5) 0.045(4) Uani 1 1 d . . .
O61 O 0.6591(10) 0.5627(7) 0.7208(6) 0.043(4) Uani 1 1 d . . .
O62 O 0.7212(8) 0.4840(5) 0.6728(5) 0.028(3) Uani 1 1 d . . .
O63 O 0.8214(9) 0.5271(6) 0.7260(6) 0.038(4) Uani 1 1 d . . .
O64 O 0.8788(11) 0.5000(7) 0.6376(7) 0.054(5) Uani 1 1 d . . .
O65 O 0.9117(14) 0.5220(10) 0.5647(7) 0.069(7) Uani 1 1 d . . .
O66 O 0.7732(14) 0.4934(10) 0.5827(6) 0.067(7) Uani 1 1 d . . .
O67 O 0.8968(12) 0.3004(6) 0.8824(6) 0.043(4) Uani 1 1 d . . .
O68 O 0.9971(10) 0.2958(6) 0.8074(5) 0.038(4) Uani 1 1 d . . .
O69 O 1.0677(12) 0.2974(9) 0.8917(7) 0.060(5) Uani 1 1 d . . .
H69B H 1.0523 0.3204 0.9082 0.089 Uiso 1 1 calc R . .
O70 O 1.1192(9) 0.2102(6) 0.7957(7) 0.047(5) Uani 1 1 d . . .
O71 O 1.0727(9) 0.1264(8) 0.7702(7) 0.054(5) Uani 1 1 d . . .
O72 O 0.9824(10) 0.1996(7) 0.7600(6) 0.043(4) Uani 1 1 d . . .
O73 O 0.7453(9) 0.4157(6) 0.7500(5) 0.028(2) Uani 1 1 d U . .
O1W O 0.792(2) 0.4072(14) 0.9687(11) 0.121(14) Uani 1 1 d . . .
H1WA H 0.7496 0.3876 0.9705 0.146 Uiso 1 1 d R . .
H1WB H 0.7682 0.4359 0.9724 0.146 Uiso 1 1 d R . .
O2W O 0.463(4) 0.214(3) 0.693(3) 0.26(3) Uani 1 1 d U . .
H2WA H 0.4258 0.2201 0.7127 0.387 Uiso 1 1 d R . .
H2WB H 0.4767 0.1826 0.6945 0.387 Uiso 1 1 d R . .
O3W O 0.3898(13) 0.5457(9) 0.7639(7) 0.062(5) Uani 1 1 d . . .
H3WA H 0.3756 0.5687 0.7823 0.074 Uiso 1 1 d R . .
H3WB H 0.3721 0.5560 0.7391 0.074 Uiso 1 1 d R . .
O4W O 1.1039(9) 0.2878(7) 0.7360(7) 0.049(4) Uani 1 1 d . . .
H4WB H 1.1209 0.2653 0.7179 0.073 Uiso 1 1 d R . .
H4WA H 1.1222 0.2808 0.7616 0.073 Uiso 1 1 d R . .
O5W O 0.6562(18) 0.4472(16) 0.5257(8) 0.118(14) Uani 1 1 d . . .
H5WB H 0.6327 0.4745 0.5167 0.176 Uiso 1 1 d R . .
H5WA H 0.6309 0.4215 0.5149 0.176 Uiso 1 1 d R . .
O6W O 0.629(4) 0.414(3) 0.985(2) 0.11(2) Uani 0.50 1 d PU . .
H6WA H 0.6207 0.4394 0.9684 0.160 Uiso 0.50 1 d PR . .
H6WB H 0.6083 0.3872 0.9729 0.160 Uiso 0.50 1 d PR . .
C1 C 0.7262(15) 0.2391(9) 0.8509(10) 0.044(6) Uani 1 1 d . . .
C2 C 0.6756(19) 0.2493(12) 0.8903(9) 0.052(7) Uani 1 1 d . . .
C3 C 0.652(2) 0.2121(15) 0.9200(9) 0.070(10) Uani 1 1 d . . .
H3A H 0.6192 0.2194 0.9444 0.084 Uiso 1 1 calc R . .
C4 C 0.683(3) 0.1614(13) 0.9112(16) 0.080(12) Uani 1 1 d . . .
H4A H 0.6718 0.1355 0.9313 0.096 Uiso 1 1 calc R . .
C5 C 0.726(2) 0.1504(12) 0.8742(13) 0.064(9) Uani 1 1 d . . .
H5A H 0.7403 0.1168 0.8677 0.077 Uiso 1 1 calc R . .
C6 C 0.750(2) 0.1899(11) 0.8459(12) 0.058(7) Uani 1 1 d . . .
H6A H 0.7845 0.1818 0.8221 0.070 Uiso 1 1 calc R . .
C7 C 0.4763(16) 0.1281(9) 0.8679(6) 0.039(5) Uani 1 1 d . . .
C8 C 0.4966(17) 0.1652(12) 0.8394(11) 0.054(7) Uani 1 1 d . . .
C9 C 0.484(2) 0.2181(12) 0.8527(11) 0.064(9) Uani 1 1 d . . .
H9A H 0.5025 0.2446 0.8350 0.077 Uiso 1 1 calc R . .
C10 C 0.442(2) 0.2288(14) 0.8929(9) 0.063(8) Uani 1 1 d . . .
H10A H 0.4270 0.2617 0.9014 0.075 Uiso 1 1 calc R . .
C11 C 0.425(2) 0.1870(10) 0.9182(13) 0.065(9) Uani 1 1 d . . .
H11A H 0.4025 0.1931 0.9460 0.079 Uiso 1 1 calc R . .
C12 C 0.437(2) 0.1397(14) 0.9075(10) 0.059(8) Uani 1 1 d . . .
H12A H 0.4188 0.1137 0.9262 0.071 Uiso 1 1 calc R . .
C13 C 0.4047(14) 0.3970(10) 0.7099(8) 0.042(5) Uani 1 1 d . . .
C14 C 0.3685(16) 0.3600(8) 0.7352(9) 0.042(5) Uani 1 1 d . . .
C15 C 0.2813(16) 0.3531(10) 0.7302(9) 0.047(6) Uani 1 1 d . . .
H15A H 0.2524 0.3308 0.7487 0.056 Uiso 1 1 calc R . .
C16 C 0.2368(16) 0.3806(15) 0.6964(12) 0.067(9) Uani 1 1 d . . .
H16A H 0.1795 0.3749 0.6927 0.080 Uiso 1 1 calc R . .
C17 C 0.2737(17) 0.4121(10) 0.6718(11) 0.049(6) Uani 1 1 d . . .
H17A H 0.2438 0.4288 0.6498 0.059 Uiso 1 1 calc R . .
C18 C 0.3600(17) 0.4221(11) 0.6775(10) 0.050(6) Uani 1 1 d . . .
H18A H 0.3868 0.4457 0.6594 0.060 Uiso 1 1 calc R . .
C19 C 0.6473(16) 0.5201(11) 0.9032(8) 0.045(6) Uani 1 1 d . . .
C20 C 0.561(2) 0.5096(11) 0.9066(10) 0.059(8) Uani 1 1 d . . .
C21 C 0.521(2) 0.523(2) 0.9466(15) 0.105(15) Uani 1 1 d U . .
H21A H 0.4638 0.5188 0.9509 0.126 Uiso 1 1 calc R . .
C22 C 0.573(3) 0.544(2) 0.9791(14) 0.110(15) Uani 1 1 d U . .
H22A H 0.5497 0.5484 1.0069 0.133 Uiso 1 1 calc R . .
C23 C 0.658(3) 0.5577(19) 0.9737(12) 0.091(13) Uani 1 1 d . . .
H23A H 0.6863 0.5744 0.9963 0.109 Uiso 1 1 calc R . .
C24 C 0.6990(7) 0.5467(4) 0.9349(4) 0.079(12) Uani 1 1 d . . .
H24A H 0.7546 0.5556 0.9295 0.095 Uiso 1 1 calc R . .
C25 C 0.7824(7) 0.1623(4) 0.6389(4) 0.051(7) Uani 1 1 d R . .
C26 C 0.7089(7) 0.1490(4) 0.6170(4) 0.060(8) Uani 1 1 d R . .
C27 C 0.7130(7) 0.1266(4) 0.5756(4) 0.102(12) Uani 1 1 d RU . .
H27A H 0.6623 0.1173 0.5605 0.122 Uiso 1 1 d R . .
C28 C 0.7906(7) 0.1175(4) 0.5561(4) 0.111(12) Uani 1 1 d RU . .
H28A H 0.7935 0.1020 0.5275 0.133 Uiso 1 1 d R . .
C29 C 0.8641(7) 0.1309(4) 0.5780(4) 0.122(15) Uani 1 1 d RU . .
H29A H 0.9177 0.1246 0.5645 0.146 Uiso 1 1 d R . .
C30 C 0.8600(7) 0.1533(4) 0.6194(4) 0.090(13) Uani 1 1 d R . .
H30A H 0.9108 0.1625 0.6345 0.108 Uiso 1 1 d R . .
C31 C 1.0662(7) 0.4839(4) 0.9161(4) 0.050(7) Uani 1 1 d R . .
C32 C 1.0880(7) 0.4433(4) 0.9477(4) 0.054(7) Uani 1 1 d R . .
C33 C 1.1706(7) 0.4332(4) 0.9542(4) 0.089(14) Uani 1 1 d R . .
H33A H 1.1827 0.4075 0.9744 0.106 Uiso 1 1 d R . .
C34 C 1.235(3) 0.456(2) 0.9367(14) 0.092(14) Uani 1 1 d . . .
H34A H 1.2900 0.4483 0.9441 0.110 Uiso 1 1 calc R . .
C35 C 1.215(2) 0.4951(16) 0.9055(12) 0.069(9) Uani 1 1 d . . .
H35A H 1.2585 0.5120 0.8914 0.083 Uiso 1 1 calc R . .
C36 C 1.136(2) 0.5080(15) 0.8955(12) 0.071(9) Uani 1 1 d . . .
H36A H 1.1270 0.5334 0.8746 0.085 Uiso 1 1 calc R . .
C37 C 0.726(2) 0.6566(14) 0.8694(13) 0.066(9) Uani 1 1 d . . .
C38 C 0.806(2) 0.6694(10) 0.8886(12) 0.059(8) Uani 1 1 d . . .
C39 C 0.814(3) 0.6776(16) 0.9303(15) 0.087(13) Uani 1 1 d . . .
H39A H 0.8668 0.6856 0.9409 0.104 Uiso 1 1 calc R . .
C40 C 0.749(3) 0.675(2) 0.9602(17) 0.100(15) Uani 1 1 d . . .
H40A H 0.7562 0.6807 0.9902 0.120 Uiso 1 1 calc R . .
C41 C 0.667(4) 0.664(2) 0.9403(13) 0.14(3) Uani 1 1 d . . .
H41A H 0.6188 0.6619 0.9579 0.162 Uiso 1 1 calc R . .
C42 C 0.661(2) 0.6570(17) 0.8964(15) 0.088(14) Uani 1 1 d . . .
H42A H 0.6075 0.6521 0.8844 0.105 Uiso 1 1 calc R . .
C43 C 0.4180(15) 0.3404(10) 0.5847(10) 0.046(6) Uani 1 1 d . . .
C44 C 0.3879(18) 0.3813(12) 0.5621(8) 0.052(7) Uani 1 1 d . . .
C45 C 0.304(2) 0.3880(16) 0.5571(9) 0.065(9) Uani 1 1 d . . .
H45A H 0.2844 0.4171 0.5430 0.077 Uiso 1 1 calc R . .
C46 C 0.245(2) 0.351(2) 0.5731(15) 0.095(15) Uani 1 1 d . . .
H46A H 0.1881 0.3546 0.5682 0.114 Uiso 1 1 calc R . .
C47 C 0.277(2) 0.309(2) 0.5962(17) 0.12(2) Uani 1 1 d . . .
H47A H 0.2410 0.2848 0.6088 0.142 Uiso 1 1 calc R . .
C48 C 0.3620(17) 0.3038(15) 0.5997(11) 0.065(9) Uani 1 1 d . . .
H48A H 0.3835 0.2745 0.6129 0.078 Uiso 1 1 calc R . .
C49 C 1.0849(15) 0.4322(9) 0.7901(8) 0.041(5) Uani 1 1 d U . .
C50 C 1.1232(17) 0.4701(12) 0.7633(10) 0.053(7) Uani 1 1 d . . .
C51 C 1.2097(16) 0.4800(11) 0.7680(9) 0.047(6) Uani 1 1 d . . .
H51A H 1.2360 0.5052 0.7513 0.056 Uiso 1 1 calc R . .
C52 C 1.2554(15) 0.4505(16) 0.7987(12) 0.074(11) Uani 1 1 d . . .
H52A H 1.3122 0.4578 0.8023 0.089 Uiso 1 1 calc R . .
C53 C 1.222(2) 0.4121(14) 0.8236(13) 0.070(10) Uani 1 1 d . . .
H53A H 1.2556 0.3908 0.8408 0.084 Uiso 1 1 calc R . .
C54 C 1.1312(15) 0.4066(10) 0.8217(10) 0.048(6) Uani 1 1 d . . .
H54A H 1.1039 0.3856 0.8419 0.058 Uiso 1 1 calc R . .
C55 C 0.8408(18) 0.3051(9) 0.6033(10) 0.049(6) Uani 1 1 d . . .
C56 C 0.9280(17) 0.3167(11) 0.5922(9) 0.047(6) Uani 1 1 d U . .
C57 C 0.966(2) 0.2913(17) 0.5584(9) 0.078(10) Uani 1 1 d U . .
H57A H 1.0232 0.2947 0.5542 0.094 Uiso 1 1 calc R . .
C58 C 0.921(2) 0.2612(14) 0.5305(9) 0.068(9) Uani 1 1 d U . .
H58A H 0.9462 0.2475 0.5056 0.082 Uiso 1 1 calc R . .
C59 C 0.837(2) 0.2511(16) 0.5397(9) 0.071(10) Uani 1 1 d . . .
H59A H 0.8071 0.2281 0.5222 0.085 Uiso 1 1 calc R . .
C60 C 0.797(2) 0.2745(12) 0.5739(12) 0.061(8) Uani 1 1 d . . .
H60A H 0.7390 0.2700 0.5777 0.073 Uiso 1 1 calc R . .
C61 C 0.768(3) 0.5951(12) 0.6497(13) 0.086(14) Uani 1 1 d . . .
C62 C 0.8106(18) 0.5808(13) 0.6108(10) 0.057(8) Uani 1 1 d . . .
C63 C 0.833(2) 0.6210(15) 0.5813(12) 0.077(10) Uani 1 1 d U . .
H63A H 0.8659 0.6136 0.5568 0.092 Uiso 1 1 calc R . .
C64 C 0.808(2) 0.6697(13) 0.5882(12) 0.062(7) Uani 1 1 d U . .
H64A H 0.8156 0.6949 0.5670 0.074 Uiso 1 1 calc R . .
C65 C 0.768(2) 0.6810(9) 0.6295(13) 0.069(9) Uani 1 1 d U . .
H65A H 0.7577 0.7150 0.6367 0.083 Uiso 1 1 calc R . .
C66 C 0.7442(18) 0.6437(10) 0.6586(11) 0.051(7) Uani 1 1 d . . .
H66A H 0.7130 0.6514 0.6837 0.061 Uiso 1 1 calc R . .
C67 C 0.9776(16) 0.2039(9) 0.8656(11) 0.050(7) Uani 1 1 d . . .
C68 C 1.0010(17) 0.1662(9) 0.8386(9) 0.043(6) Uani 1 1 d . . .
C69 C 0.988(2) 0.1134(12) 0.8502(11) 0.059(7) Uani 1 1 d . . .
H69A H 1.0044 0.0875 0.8311 0.070 Uiso 1 1 calc R . .
C70 C 0.949(2) 0.1013(14) 0.8913(9) 0.061(8) Uani 1 1 d . . .
H70A H 0.9341 0.0679 0.8979 0.073 Uiso 1 1 calc R . .
C71 C 0.936(2) 0.1383(12) 0.9196(11) 0.064(8) Uani 1 1 d . . .
H71A H 0.9203 0.1300 0.9482 0.077 Uiso 1 1 calc R . .
C72 C 0.943(3) 0.1900(15) 0.9079(9) 0.075(11) Uani 1 1 d . . .
H72A H 0.9260 0.2152 0.9275 0.090 Uiso 1 1 calc R . .


_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
Th1 O73 2.213(14) . ?
Th1 O3 2.525(16) . ?
Th1 O14 2.531(17) . ?
Th1 O15 2.535(15) . ?
Th1 O2 2.536(14) . ?
Th1 O21 2.552(17) . ?
Th1 O23 2.56(2) . ?
Th1 O5 2.62(2) . ?
Th1 O20 2.622(14) . ?
Th1 O18 2.661(17) . ?
Th1 As3 3.285(3) . ?
Th1 As1 3.311(2) . ?
Th2 O49 2.288(13) . ?
Th2 O32 2.304(15) . ?
Th2 O67 2.380(18) . ?
Th2 O21 2.395(14) . ?
Th2 O6 2.418(19) . ?
Th2 O2 2.431(15) . ?
Th2 O36 2.487(17) . ?
Th2 O1W 2.53(3) . ?
Th3 O55 2.295(14) . ?
Th3 O44 2.323(17) . ?
Th3 O25 2.33(2) . ?
Th3 O3 2.408(17) . ?
Th3 O17 2.478(19) . ?
Th3 O14 2.502(16) . ?
Th3 O30 2.52(3) . ?
Th3 O10 2.532(17) . ?
Th3 O2W 2.64(7) . ?
Th4 O61 2.272(16) . ?
Th4 O38 2.304(15) . ?
Th4 O7 2.322(16) 3_656 ?
Th4 O24 2.38(2) . ?
Th4 O20 2.402(16) . ?
Th4 O15 2.434(15) . ?
Th4 O12 2.472(17) 3_656 ?
Th4 O3W 2.52(2) . ?
Th5 O73 2.198(14) . ?
Th5 O63 2.517(15) . ?
Th5 O51 2.539(16) . ?
Th5 O62 2.557(13) . ?
Th5 O50 2.561(19) . ?
Th5 O56 2.569(13) . ?
Th5 O59 2.60(2) . ?
Th5 O57 2.622(18) . ?
Th5 O53 2.630(14) . ?
Th5 O64 2.69(2) . ?
Th5 As11 3.302(2) . ?
Th5 As9 3.323(3) . ?
Th6 O1 2.288(13) . ?
Th6 O68 2.310(15) . ?
Th6 O26 2.313(15) . ?
Th6 O51 2.388(15) . ?
Th6 O60 2.441(18) . ?
Th6 O56 2.449(14) . ?
Th6 O72 2.518(17) . ?
Th6 O4W 2.554(15) . ?
Th7 O13 2.242(13) . ?
Th7 O8 2.309(14) 3_656 ?
Th7 O43 2.370(15) . ?
Th7 O57 2.398(18) . ?
Th7 O62 2.459(14) . ?
Th7 O66 2.48(2) . ?
Th7 O48 2.52(2) . ?
Th7 O5W 2.55(2) . ?
Th8 O19 2.310(13) . ?
Th8 O31 2.336(13) . ?
Th8 O37 2.348(18) . ?
Th8 O63 2.431(19) . ?
Th8 O54 2.432(19) . ?
Th8 O40 2.45(2) . ?
Th8 O50 2.483(16) . ?
Th8 O71 2.55(2) 3_756 ?
As1 O1 1.681(14) . ?
As1 O2 1.713(15) . ?
As1 O3 1.731(16) . ?
As1 C1 1.84(3) . ?
As2 O7 1.657(17) . ?
As2 O8 1.669(16) . ?
As2 O9 1.713(19) . ?
As2 C7 1.95(3) . ?
As3 O14 1.663(16) . ?
As3 O13 1.667(13) . ?
As3 O15 1.700(16) . ?
As3 C13 1.91(2) . ?
As4 O19 1.672(13) . ?
As4 O20 1.699(15) . ?
As4 O21 1.720(17) . ?
As4 C19 1.99(2) . ?
As5 O25 1.65(2) . ?
As5 O26 1.665(16) . ?
As5 O27 1.702(19) . ?
As5 C25 1.894(11) . ?
As6 O31 1.662(14) . ?
As6 O32 1.696(17) . ?
As6 O33 1.71(2) . ?
As6 C31 1.856(12) . ?
As7 O37 1.613(19) . ?
As7 O38 1.703(17) . ?
As7 O39 1.85(4) . ?
As7 C37 1.92(4) . ?
As8 O43 1.666(17) . ?
As8 O44 1.71(2) . ?
As8 O45 1.714(18) . ?
As8 C43 1.93(3) . ?
As9 O49 1.661(14) . ?
As9 O50 1.671(15) . ?
As9 O51 1.722(15) . ?
As9 C49 1.88(2) . ?
As10 O55 1.679(14) . ?
As10 O56 1.685(14) . ?
As10 O57 1.716(18) . ?
As10 C55 1.89(3) . ?
As11 O61 1.638(16) . ?
As11 O62 1.681(13) . ?
As11 O63 1.694(17) . ?
As11 C61 1.94(4) . ?
As12 O67 1.642(19) . ?
As12 O68 1.684(18) . ?
As12 O69 1.75(2) . ?
As12 C67 1.92(2) . ?
S1 O4 1.40(2) . ?
S1 O5 1.46(2) . ?
S1 O6 1.51(2) . ?
S1 C2 1.77(3) . ?
S2 O10 1.404(16) . ?
S2 O11 1.407(18) . ?
S2 O12 1.474(19) . ?
S2 C8 1.78(3) . ?
S3 O16 1.432(18) . ?
S3 O17 1.452(19) . ?
S3 O18 1.512(19) . ?
S3 C14 1.74(3) . ?
S4 O22 1.424(19) . ?
S4 O23 1.46(2) . ?
S4 O24 1.49(2) . ?
S4 C20 1.75(4) . ?
S5 O28 1.45(4) . ?
S5 O29 1.47(3) . ?
S5 O30 1.50(3) . ?
S5 C26 1.763(15) . ?
S6 O35 1.43(3) . ?
S6 O34 1.44(2) . ?
S6 O36 1.464(19) . ?
S6 C32 1.776(14) . ?
S7 O40 1.44(2) . ?
S7 O42 1.48(2) . ?
S7 O41 1.49(3) . ?
S7 C38 1.84(3) . ?
S8 O46 1.42(3) . ?
S8 O47 1.45(3) . ?
S8 O48 1.48(2) . ?
S8 C44 1.76(3) . ?
S9 O52 1.406(19) . ?
S9 O53 1.463(17) . ?
S9 O54 1.48(2) . ?
S9 C50 1.72(3) . ?
S10 O58 1.39(2) . ?
S10 O59 1.44(2) . ?
S10 O60 1.468(18) . ?
S10 C56 1.78(3) . ?
S11 O64 1.39(2) . ?
S11 O65 1.421(19) . ?
S11 O66 1.47(2) . ?
S11 C62 1.75(4) . ?
S12 O70 1.424(16) . ?
S12 O71 1.46(2) . ?
S12 O72 1.499(18) . ?
S12 C68 1.76(3) . ?
O7 Th4 2.322(16) 3_646 ?
O8 Th7 2.309(14) 3_646 ?
O9 H9B 0.8200 . ?
O12 Th4 2.472(17) 3_646 ?
O27 H27B 0.8200 . ?
O33 H33B 0.8200 . ?
O39 H39B 0.8499 . ?
O45 H45B 0.8200 . ?
O69 H69B 0.8200 . ?
O71 Th8 2.55(2) 3_746 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8496 . ?
O2W H2WB 0.8502 . ?
O3W H3WA 0.8503 . ?
O3W H3WB 0.8501 . ?
O4W H4WB 0.8498 . ?
O4W H4WA 0.8500 . ?
O5W H5WB 0.8497 . ?
O5W H5WA 0.8498 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8499 . ?
C1 C6 1.35(4) . ?
C1 C2 1.47(4) . ?
C2 C3 1.38(4) . ?
C3 C4 1.44(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.35(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.40(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.34(4) . ?
C7 C12 1.39(4) . ?
C8 C9 1.46(5) . ?
C9 C10 1.42(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.36(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.29(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.37(4) . ?
C13 C18 1.38(4) . ?
C14 C15 1.41(4) . ?
C15 C16 1.44(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.26(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.41(4) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.40(4) . ?
C19 C24 1.44(3) . ?
C20 C21 1.42(5) . ?
C21 C22 1.40(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.41(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.38(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3898 . ?
C25 C30 1.3901 . ?
C26 C27 1.3902 . ?
C27 C28 1.3898 . ?
C27 H27A 0.9600 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9600 . ?
C29 C30 1.3899 . ?
C29 H29A 0.9601 . ?
C30 H30A 0.9602 . ?
C31 C36 1.43(4) . ?
C31 C32 1.4738 . ?
C32 C33 1.3556 . ?
C33 C34 1.30(5) . ?
C33 H33A 0.9298 . ?
C34 C35 1.42(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.33(5) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C42 1.32(5) . ?
C37 C38 1.44(5) . ?
C38 C39 1.29(5) . ?
C39 C40 1.37(6) . ?
C39 H39A 0.9300 . ?
C40 C41 1.47(7) . ?
C40 H40A 0.9300 . ?
C41 C42 1.35(6) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.36(4) . ?
C43 C48 1.39(4) . ?
C44 C45 1.35(4) . ?
C45 C46 1.43(5) . ?
C45 H45A 0.9300 . ?
C46 C47 1.40(6) . ?
C46 H46A 0.9300 . ?
C47 C48 1.36(4) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C54 1.38(3) . ?
C49 C50 1.42(4) . ?
C50 C51 1.41(4) . ?
C51 C52 1.41(5) . ?
C51 H51A 0.9300 . ?
C52 C53 1.36(6) . ?
C52 H52A 0.9300 . ?
C53 C54 1.46(4) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C60 1.39(4) . ?
C55 C56 1.46(4) . ?
C56 C57 1.36(4) . ?
C57 C58 1.36(5) . ?
C57 H57A 0.9300 . ?
C58 C59 1.40(5) . ?
C58 H58A 0.9300 . ?
C59 C60 1.36(4) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C66 1.35(5) . ?
C61 C62 1.42(6) . ?
C62 C63 1.43(4) . ?
C63 C64 1.35(5) . ?
C63 H63A 0.9300 . ?
C64 C65 1.43(5) . ?
C64 H64A 0.9300 . ?
C65 C66 1.37(4) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C68 1.34(4) . ?
C67 C72 1.45(4) . ?
C68 C69 1.44(4) . ?
C69 C70 1.43(4) . ?
C69 H69A 0.9300 . ?
C70 C71 1.31(5) . ?
C70 H70A 0.9300 . ?
C71 C72 1.40(5) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?

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
O73 Th1 O3 87.0(5) . . ?
O73 Th1 O14 76.8(5) . . ?
O3 Th1 O14 60.3(5) . . ?
O73 Th1 O15 85.4(5) . . ?
O3 Th1 O15 120.0(5) . . ?
O14 Th1 O15 60.0(5) . . ?
O73 Th1 O2 77.9(5) . . ?
O3 Th1 O2 61.2(5) . . ?
O14 Th1 O2 116.5(5) . . ?
O15 Th1 O2 163.2(5) . . ?
O73 Th1 O21 85.8(6) . . ?
O3 Th1 O21 119.4(5) . . ?
O14 Th1 O21 162.6(6) . . ?
O15 Th1 O21 119.2(5) . . ?
O2 Th1 O21 58.5(5) . . ?
O73 Th1 O23 142.1(6) . . ?
O3 Th1 O23 130.4(6) . . ?
O14 Th1 O23 123.1(6) . . ?
O15 Th1 O23 80.1(6) . . ?
O2 Th1 O23 112.3(6) . . ?
O21 Th1 O23 71.6(6) . . ?
O73 Th1 O5 141.5(5) . . ?
O3 Th1 O5 68.0(6) . . ?
O14 Th1 O5 111.7(6) . . ?
O15 Th1 O5 132.2(5) . . ?
O2 Th1 O5 64.6(5) . . ?
O21 Th1 O5 82.1(6) . . ?
O23 Th1 O5 66.2(6) . . ?
O73 Th1 O20 76.9(5) . . ?
O3 Th1 O20 163.9(5) . . ?
O14 Th1 O20 114.7(5) . . ?
O15 Th1 O20 59.2(5) . . ?
O2 Th1 O20 114.5(5) . . ?
O21 Th1 O20 60.2(5) . . ?
O23 Th1 O20 65.6(5) . . ?
O5 Th1 O20 125.7(5) . . ?
O73 Th1 O18 138.1(6) . . ?
O3 Th1 O18 82.1(6) . . ?
O14 Th1 O18 62.7(6) . . ?
O15 Th1 O18 66.1(6) . . ?
O2 Th1 O18 128.6(6) . . ?
O21 Th1 O18 134.4(6) . . ?
O23 Th1 O18 64.7(6) . . ?
O5 Th1 O18 69.1(6) . . ?
O20 Th1 O18 109.8(6) . . ?
O73 Th1 As3 83.3(4) . . ?
O3 Th1 As3 89.4(4) . . ?
O14 Th1 As3 29.8(4) . . ?
O15 Th1 As3 30.7(4) . . ?
O2 Th1 As3 145.5(4) . . ?
O21 Th1 As3 148.6(4) . . ?
O23 Th1 As3 100.3(5) . . ?
O5 Th1 As3 123.4(4) . . ?
O20 Th1 As3 88.6(3) . . ?
O18 Th1 As3 56.4(5) . . ?
O73 Th1 As1 84.6(4) . . ?
O3 Th1 As1 30.9(4) . . ?
O14 Th1 As1 89.8(4) . . ?
O15 Th1 As1 149.7(4) . . ?
O2 Th1 As1 30.6(3) . . ?
O21 Th1 As1 88.5(4) . . ?
O23 Th1 As1 123.4(5) . . ?
O5 Th1 As1 58.8(4) . . ?
O20 Th1 As1 144.3(4) . . ?
O18 Th1 As1 104.5(5) . . ?
As3 Th1 As1 119.52(6) . . ?
O49 Th2 O32 77.2(6) . . ?
O49 Th2 O67 78.1(6) . . ?
O32 Th2 O67 143.0(7) . . ?
O49 Th2 O21 95.9(6) . . ?
O32 Th2 O21 74.2(7) . . ?
O67 Th2 O21 135.6(7) . . ?
O49 Th2 O6 153.0(7) . . ?
O32 Th2 O6 127.1(7) . . ?
O67 Th2 O6 84.7(7) . . ?
O21 Th2 O6 82.1(7) . . ?
O49 Th2 O2 83.0(5) . . ?
O32 Th2 O2 129.3(6) . . ?
O67 Th2 O2 73.6(6) . . ?
O21 Th2 O2 62.0(6) . . ?
O6 Th2 O2 72.3(7) . . ?
O49 Th2 O36 79.9(6) . . ?
O32 Th2 O36 75.0(7) . . ?
O67 Th2 O36 74.0(7) . . ?
O21 Th2 O36 149.1(6) . . ?
O6 Th2 O36 115.0(7) . . ?
O2 Th2 O36 145.8(6) . . ?
O49 Th2 O1W 142.7(9) . . ?
O32 Th2 O1W 71.5(9) . . ?
O67 Th2 O1W 116.8(10) . . ?
O21 Th2 O1W 94.7(11) . . ?
O6 Th2 O1W 64.0(9) . . ?
O2 Th2 O1W 133.0(9) . . ?
O36 Th2 O1W 72.8(11) . . ?
O55 Th3 O44 74.7(6) . . ?
O55 Th3 O25 77.5(7) . . ?
O44 Th3 O25 140.8(8) . . ?
O55 Th3 O3 96.6(6) . . ?
O44 Th3 O3 132.0(7) . . ?
O25 Th3 O3 77.9(7) . . ?
O55 Th3 O17 148.5(6) . . ?
O44 Th3 O17 81.5(7) . . ?
O25 Th3 O17 132.8(8) . . ?
O3 Th3 O17 84.0(6) . . ?
O55 Th3 O14 80.8(6) . . ?
O44 Th3 O14 69.8(7) . . ?
O25 Th3 O14 131.6(6) . . ?
O3 Th3 O14 62.3(5) . . ?
O17 Th3 O14 71.6(6) . . ?
O55 Th3 O30 72.8(11) . . ?
O44 Th3 O30 72.8(10) . . ?
O25 Th3 O30 73.0(9) . . ?
O3 Th3 O30 150.5(8) . . ?
O17 Th3 O30 119.5(10) . . ?
O14 Th3 O30 138.6(11) . . ?
O55 Th3 O10 146.0(6) . . ?
O44 Th3 O10 133.6(7) . . ?
O25 Th3 O10 68.6(7) . . ?
O3 Th3 O10 77.5(6) . . ?
O17 Th3 O10 65.0(7) . . ?
O14 Th3 O10 122.7(6) . . ?
O30 Th3 O10 95.8(11) . . ?
O55 Th3 O2W 125.1(17) . . ?
O44 Th3 O2W 69.6(17) . . ?
O25 Th3 O2W 106.6(17) . . ?
O3 Th3 O2W 138.2(17) . . ?
O17 Th3 O2W 62.1(17) . . ?
O14 Th3 O2W 121.3(16) . . ?
O30 Th3 O2W 57.7(18) . . ?
O10 Th3 O2W 66.6(17) . . ?
O61 Th4 O38 80.6(7) . . ?
O61 Th4 O7 75.3(7) . 3_656 ?
O38 Th4 O7 140.1(7) . 3_656 ?
O61 Th4 O24 153.0(7) . . ?
O38 Th4 O24 84.0(8) . . ?
O7 Th4 O24 128.9(7) 3_656 . ?
O61 Th4 O20 82.6(6) . . ?
O38 Th4 O20 74.2(6) . . ?
O7 Th4 O20 131.9(5) 3_656 . ?
O24 Th4 O20 71.9(6) . . ?
O61 Th4 O15 95.2(6) . . ?
O38 Th4 O15 137.7(6) . . ?
O7 Th4 O15 76.5(6) 3_656 . ?
O24 Th4 O15 81.5(6) . . ?
O20 Th4 O15 63.5(5) . . ?
O61 Th4 O12 78.1(6) . 3_656 ?
O38 Th4 O12 71.8(7) . 3_656 ?
O7 Th4 O12 72.4(6) 3_656 3_656 ?
O24 Th4 O12 117.7(6) . 3_656 ?
O20 Th4 O12 143.1(5) . 3_656 ?
O15 Th4 O12 148.9(6) . 3_656 ?
O61 Th4 O3W 139.8(7) . . ?
O38 Th4 O3W 117.9(7) . . ?
O7 Th4 O3W 68.2(7) 3_656 . ?
O24 Th4 O3W 67.3(7) . . ?
O20 Th4 O3W 135.1(6) . . ?
O15 Th4 O3W 92.3(6) . . ?
O12 Th4 O3W 75.2(7) 3_656 . ?
O73 Th5 O63 86.6(5) . . ?
O73 Th5 O51 86.6(5) . . ?
O63 Th5 O51 120.6(5) . . ?
O73 Th5 O62 77.0(5) . . ?
O63 Th5 O62 59.9(5) . . ?
O51 Th5 O62 163.6(5) . . ?
O73 Th5 O50 77.3(5) . . ?
O63 Th5 O50 61.1(5) . . ?
O51 Th5 O50 59.8(5) . . ?
O62 Th5 O50 116.1(5) . . ?
O73 Th5 O56 75.5(5) . . ?
O63 Th5 O56 162.1(5) . . ?
O51 Th5 O56 60.0(5) . . ?
O62 Th5 O56 114.0(4) . . ?
O50 Th5 O56 114.4(5) . . ?
O73 Th5 O59 139.7(6) . . ?
O63 Th5 O59 132.2(6) . . ?
O51 Th5 O59 81.9(6) . . ?
O62 Th5 O59 110.1(5) . . ?
O50 Th5 O59 126.7(5) . . ?
O56 Th5 O59 65.2(6) . . ?
O73 Th5 O57 86.5(6) . . ?
O63 Th5 O57 118.8(6) . . ?
O51 Th5 O57 119.6(5) . . ?
O62 Th5 O57 59.2(5) . . ?
O50 Th5 O57 163.8(6) . . ?
O56 Th5 O57 60.2(5) . . ?
O59 Th5 O57 66.7(6) . . ?
O73 Th5 O53 139.5(6) . . ?
O63 Th5 O53 80.6(5) . . ?
O51 Th5 O53 68.1(6) . . ?
O62 Th5 O53 125.9(5) . . ?
O50 Th5 O53 62.8(6) . . ?
O56 Th5 O53 113.6(5) . . ?
O59 Th5 O53 69.5(6) . . ?
O57 Th5 O53 133.2(6) . . ?
O73 Th5 O64 139.8(6) . . ?
O63 Th5 O64 68.3(6) . . ?
O51 Th5 O64 133.0(5) . . ?
O62 Th5 O64 63.4(5) . . ?
O50 Th5 O64 113.1(6) . . ?
O56 Th5 O64 125.9(5) . . ?
O59 Th5 O64 66.4(6) . . ?
O57 Th5 O64 79.5(6) . . ?
O53 Th5 O64 68.6(6) . . ?
O73 Th5 As11 83.7(4) . . ?
O63 Th5 As11 30.2(4) . . ?
O51 Th5 As11 149.5(3) . . ?
O62 Th5 As11 30.1(3) . . ?
O50 Th5 As11 89.8(3) . . ?
O56 Th5 As11 143.0(3) . . ?
O59 Th5 As11 122.9(5) . . ?
O57 Th5 As11 88.6(4) . . ?
O53 Th5 As11 102.1(4) . . ?
O64 Th5 As11 58.7(4) . . ?
O73 Th5 As9 83.7(4) . . ?
O63 Th5 As9 90.0(4) . . ?
O51 Th5 As9 30.6(3) . . ?
O62 Th5 As9 144.7(3) . . ?
O50 Th5 As9 29.5(3) . . ?
O56 Th5 As9 88.8(3) . . ?
O59 Th5 As9 103.7(4) . . ?
O57 Th5 As9 149.0(4) . . ?
O53 Th5 As9 58.2(5) . . ?
O64 Th5 As9 125.2(4) . . ?
As11 Th5 As9 119.30(6) . . ?
O1 Th6 O68 74.8(6) . . ?
O1 Th6 O26 79.0(6) . . ?
O68 Th6 O26 141.3(6) . . ?
O1 Th6 O51 98.6(6) . . ?
O68 Th6 O51 76.4(6) . . ?
O26 Th6 O51 136.2(6) . . ?
O1 Th6 O60 154.7(6) . . ?
O68 Th6 O60 128.3(6) . . ?
O26 Th6 O60 84.6(6) . . ?
O51 Th6 O60 80.1(5) . . ?
O1 Th6 O56 84.6(5) . . ?
O68 Th6 O56 131.4(5) . . ?
O26 Th6 O56 72.6(5) . . ?
O51 Th6 O56 63.7(5) . . ?
O60 Th6 O56 72.1(5) . . ?
O1 Th6 O72 76.1(6) . . ?
O68 Th6 O72 74.0(6) . . ?
O26 Th6 O72 72.3(6) . . ?
O51 Th6 O72 150.3(6) . . ?
O60 Th6 O72 117.0(6) . . ?
O56 Th6 O72 142.5(5) . . ?
O1 Th6 O4W 138.7(6) . . ?
O68 Th6 O4W 69.0(7) . . ?
O26 Th6 O4W 118.9(6) . . ?
O51 Th6 O4W 91.8(6) . . ?
O60 Th6 O4W 66.4(6) . . ?
O56 Th6 O4W 134.9(6) . . ?
O72 Th6 O4W 75.3(6) . . ?
O13 Th7 O8 80.2(6) . 3_656 ?
O13 Th7 O43 79.8(6) . . ?
O8 Th7 O43 141.8(6) 3_656 . ?
O13 Th7 O57 95.6(6) . . ?
O8 Th7 O57 137.1(7) 3_656 . ?
O43 Th7 O57 77.1(6) . . ?
O13 Th7 O62 82.4(5) . . ?
O8 Th7 O62 73.6(6) 3_656 . ?
O43 Th7 O62 134.6(5) . . ?
O57 Th7 O62 63.6(5) . . ?
O13 Th7 O66 151.9(6) . . ?
O8 Th7 O66 83.6(8) 3_656 . ?
O43 Th7 O66 125.7(7) . . ?
O57 Th7 O66 80.9(8) . . ?
O62 Th7 O66 71.1(6) . . ?
O13 Th7 O48 72.2(7) . . ?
O8 Th7 O48 72.1(7) 3_656 . ?
O43 Th7 O48 71.0(6) . . ?
O57 Th7 O48 147.3(6) . . ?
O62 Th7 O48 140.0(6) . . ?
O66 Th7 O48 123.8(8) . . ?
O13 Th7 O5W 136.8(7) . . ?
O8 Th7 O5W 98.2(11) 3_656 . ?
O43 Th7 O5W 75.6(9) . . ?
O57 Th7 O5W 112.3(10) . . ?
O62 Th7 O5W 139.0(7) . . ?
O66 Th7 O5W 68.1(7) . . ?
O48 Th7 O5W 66.4(9) . . ?
O19 Th8 O31 74.9(6) . . ?
O19 Th8 O37 74.5(7) . . ?
O31 Th8 O37 137.4(7) . . ?
O19 Th8 O63 96.4(5) . . ?
O31 Th8 O63 136.6(6) . . ?
O37 Th8 O63 75.9(6) . . ?
O19 Th8 O54 147.3(6) . . ?
O31 Th8 O54 80.8(6) . . ?
O37 Th8 O54 137.0(7) . . ?
O63 Th8 O54 86.3(6) . . ?
O19 Th8 O40 90.5(7) . . ?
O31 Th8 O40 75.4(6) . . ?
O37 Th8 O40 75.9(7) . . ?
O63 Th8 O40 147.9(6) . . ?
O54 Th8 O40 104.3(7) . . ?
O19 Th8 O50 80.9(6) . . ?
O31 Th8 O50 73.3(6) . . ?
O37 Th8 O50 129.1(6) . . ?
O63 Th8 O50 63.3(5) . . ?
O54 Th8 O50 71.3(6) . . ?
O40 Th8 O50 148.7(6) . . ?
O19 Th8 O71 145.3(6) . 3_756 ?
O31 Th8 O71 132.5(5) . 3_756 ?
O37 Th8 O71 70.8(7) . 3_756 ?
O63 Th8 O71 76.9(6) . 3_756 ?
O54 Th8 O71 67.1(6) . 3_756 ?
O40 Th8 O71 79.6(7) . 3_756 ?
O50 Th8 O71 123.1(6) . 3_756 ?
O1 As1 O2 110.8(8) . . ?
O1 As1 O3 113.7(8) . . ?
O2 As1 O3 96.8(7) . . ?
O1 As1 C1 105.2(9) . . ?
O2 As1 C1 115.9(10) . . ?
O3 As1 C1 114.7(10) . . ?
O1 As1 Th1 131.2(6) . . ?
O2 As1 Th1 48.9(5) . . ?
O3 As1 Th1 48.6(5) . . ?
C1 As1 Th1 123.6(7) . . ?
O7 As2 O8 113.0(10) . . ?
O7 As2 O9 108.4(10) . . ?
O8 As2 O9 109.0(10) . . ?
O7 As2 C7 116.1(8) . . ?
O8 As2 C7 104.8(10) . . ?
O9 As2 C7 105.1(10) . . ?
O14 As3 O13 108.2(7) . . ?
O14 As3 O15 97.8(8) . . ?
O13 As3 O15 111.8(7) . . ?
O14 As3 C13 119.2(10) . . ?
O13 As3 C13 107.1(10) . . ?
O15 As3 C13 112.6(9) . . ?
O14 As3 Th1 49.1(6) . . ?
O13 As3 Th1 128.6(5) . . ?
O15 As3 Th1 49.5(5) . . ?
C13 As3 Th1 124.2(8) . . ?
O19 As4 O20 110.4(8) . . ?
O19 As4 O21 111.8(8) . . ?
O20 As4 O21 98.8(8) . . ?
O19 As4 C19 112.7(10) . . ?
O20 As4 C19 113.8(9) . . ?
O21 As4 C19 108.5(11) . . ?
O19 As4 Th1 130.1(6) . . ?
O20 As4 Th1 50.9(5) . . ?
O21 As4 Th1 48.6(6) . . ?
C19 As4 Th1 117.1(8) . . ?
O25 As5 O26 114.2(9) . . ?
O25 As5 O27 103.4(12) . . ?
O26 As5 O27 109.9(10) . . ?
O25 As5 C25 117.6(9) . . ?
O26 As5 C25 105.1(7) . . ?
O27 As5 C25 106.3(9) . . ?
O31 As6 O32 114.2(8) . . ?
O31 As6 O33 107.7(10) . . ?
O32 As6 O33 101.8(9) . . ?
O31 As6 C31 105.1(6) . . ?
O32 As6 C31 117.4(8) . . ?
O33 As6 C31 110.2(7) . . ?
O37 As7 O38 111.6(9) . . ?
O37 As7 O39 104.8(17) . . ?
O38 As7 O39 109.6(14) . . ?
O37 As7 C37 116.8(12) . . ?
O38 As7 C37 105.9(13) . . ?
O39 As7 C37 107.9(19) . . ?
O43 As8 O44 116.6(9) . . ?
O43 As8 O45 104.7(9) . . ?
O44 As8 O45 110.7(10) . . ?
O43 As8 C43 117.0(10) . . ?
O44 As8 C43 101.9(11) . . ?
O45 As8 C43 105.6(12) . . ?
O49 As9 O50 111.1(8) . . ?
O49 As9 O51 113.1(8) . . ?
O50 As9 O51 97.1(8) . . ?
O49 As9 C49 107.6(9) . . ?
O50 As9 C49 118.5(10) . . ?
O51 As9 C49 109.2(9) . . ?
O49 As9 Th5 130.8(5) . . ?
O50 As9 Th5 49.1(6) . . ?
O51 As9 Th5 48.6(5) . . ?
C49 As9 Th5 121.4(8) . . ?
O55 As10 O56 109.5(8) . . ?
O55 As10 O57 111.6(9) . . ?
O56 As10 O57 100.0(7) . . ?
O55 As10 C55 108.9(10) . . ?
O56 As10 C55 115.4(10) . . ?
O57 As10 C55 111.3(11) . . ?
O55 As10 Th5 129.9(6) . . ?
O56 As10 Th5 49.3(4) . . ?
O57 As10 Th5 51.3(6) . . ?
C55 As10 Th5 121.2(8) . . ?
O61 As11 O62 109.6(8) . . ?
O61 As11 O63 111.3(9) . . ?
O62 As11 O63 97.3(7) . . ?
O61 As11 C61 107.8(16) . . ?
O62 As11 C61 116.7(12) . . ?
O63 As11 C61 113.8(15) . . ?
O61 As11 Th5 128.3(6) . . ?
O62 As11 Th5 49.6(5) . . ?
O63 As11 Th5 48.3(5) . . ?
C61 As11 Th5 123.9(15) . . ?
O67 As12 O68 113.6(8) . . ?
O67 As12 O69 107.2(9) . . ?
O68 As12 O69 108.9(10) . . ?
O67 As12 C67 107.7(10) . . ?
O68 As12 C67 112.6(12) . . ?
O69 As12 C67 106.5(12) . . ?
O4 S1 O5 113.3(13) . . ?
O4 S1 O6 114.2(14) . . ?
O5 S1 O6 110.3(12) . . ?
O4 S1 C2 109.7(15) . . ?
O5 S1 C2 103.8(12) . . ?
O6 S1 C2 104.7(14) . . ?
O10 S2 O11 117.1(13) . . ?
O10 S2 O12 105.3(12) . . ?
O11 S2 O12 111.5(12) . . ?
O10 S2 C8 107.1(13) . . ?
O11 S2 C8 110.5(15) . . ?
O12 S2 C8 104.6(12) . . ?
O16 S3 O17 113.3(14) . . ?
O16 S3 O18 114.5(14) . . ?
O17 S3 O18 109.6(12) . . ?
O16 S3 C14 108.5(13) . . ?
O17 S3 C14 106.1(13) . . ?
O18 S3 C14 104.0(12) . . ?
O22 S4 O23 116.5(15) . . ?
O22 S4 O24 111.6(14) . . ?
O23 S4 O24 113.1(13) . . ?
O22 S4 C20 107.8(16) . . ?
O23 S4 C20 102.9(13) . . ?
O24 S4 C20 103.7(14) . . ?
O28 S5 O29 118(3) . . ?
O28 S5 O30 106(2) . . ?
O29 S5 O30 110(2) . . ?
O28 S5 C26 110(2) . . ?
O29 S5 C26 108.4(14) . . ?
O30 S5 C26 103.6(17) . . ?
O35 S6 O34 117.3(17) . . ?
O35 S6 O36 109.7(12) . . ?
O34 S6 O36 109.2(15) . . ?
O35 S6 C32 110.5(12) . . ?
O34 S6 C32 103.5(15) . . ?
O36 S6 C32 106.0(10) . . ?
O40 S7 O42 109.6(15) . . ?
O40 S7 O41 112.1(15) . . ?
O42 S7 O41 116.5(17) . . ?
O40 S7 C38 109.4(13) . . ?
O42 S7 C38 104.2(18) . . ?
O41 S7 C38 104.4(16) . . ?
O46 S8 O47 117(2) . . ?
O46 S8 O48 107.9(14) . . ?
O47 S8 O48 110.1(18) . . ?
O46 S8 C44 108.8(17) . . ?
O47 S8 C44 105.0(17) . . ?
O48 S8 C44 107.7(13) . . ?
O52 S9 O53 114.1(14) . . ?
O52 S9 O54 114.4(13) . . ?
O53 S9 O54 107.9(11) . . ?
O52 S9 C50 109.3(14) . . ?
O53 S9 C50 107.7(12) . . ?
O54 S9 C50 102.7(14) . . ?
O58 S10 O59 115.2(13) . . ?
O58 S10 O60 113.4(14) . . ?
O59 S10 O60 110.7(11) . . ?
O58 S10 C56 107.2(16) . . ?
O59 S10 C56 102.9(12) . . ?
O60 S10 C56 106.4(13) . . ?
O64 S11 O65 112.9(14) . . ?
O64 S11 O66 112.1(12) . . ?
O65 S11 O66 111.7(13) . . ?
O64 S11 C62 105.6(13) . . ?
O65 S11 C62 111.5(15) . . ?
O66 S11 C62 102.4(15) . . ?
O70 S12 O71 115.7(10) . . ?
O70 S12 O72 113.8(10) . . ?
O71 S12 O72 109.4(11) . . ?
O70 S12 C68 106.8(13) . . ?
O71 S12 C68 106.7(12) . . ?
O72 S12 C68 103.4(11) . . ?
As1 O1 Th6 142.4(9) . . ?
As1 O2 Th2 135.4(8) . . ?
As1 O2 Th1 100.6(6) . . ?
Th2 O2 Th1 118.7(6) . . ?
As1 O3 Th3 138.5(8) . . ?
As1 O3 Th1 100.5(7) . . ?
Th3 O3 Th1 120.0(6) . . ?
S1 O5 Th1 144.8(10) . . ?
S1 O6 Th2 143.2(14) . . ?
As2 O7 Th4 144.7(10) . 3_646 ?
As2 O8 Th7 137.6(11) . 3_646 ?
As2 O9 H9B 109.5 . . ?
S2 O10 Th3 157.7(12) . . ?
S2 O12 Th4 137.8(10) . 3_646 ?
As3 O13 Th7 149.7(8) . . ?
As3 O14 Th3 136.7(9) . . ?
As3 O14 Th1 101.1(7) . . ?
Th3 O14 Th1 116.2(6) . . ?
As3 O15 Th4 139.9(8) . . ?
As3 O15 Th1 99.8(7) . . ?
Th4 O15 Th1 119.2(6) . . ?
S3 O17 Th3 142.9(12) . . ?
S3 O18 Th1 145.4(13) . . ?
As4 O19 Th8 145.1(9) . . ?
As4 O20 Th4 139.2(8) . . ?
As4 O20 Th1 99.0(6) . . ?
Th4 O20 Th1 117.0(6) . . ?
As4 O21 Th2 138.8(9) . . ?
As4 O21 Th1 101.0(6) . . ?
Th2 O21 Th1 119.4(7) . . ?
S4 O23 Th1 144.3(15) . . ?
S4 O24 Th4 143.7(11) . . ?
As5 O25 Th3 141.5(13) . . ?
As5 O26 Th6 138.5(10) . . ?
As5 O27 H27B 109.5 . . ?
S5 O30 Th3 140(3) . . ?
As6 O31 Th8 140.2(9) . . ?
As6 O32 Th2 140.0(10) . . ?
As6 O33 H33B 109.5 . . ?
S6 O36 Th2 139.6(12) . . ?
As7 O37 Th8 139.8(13) . . ?
As7 O38 Th4 139.6(10) . . ?
As7 O39 H39B 109.0 . . ?
S7 O40 Th8 141.7(13) . . ?
As8 O43 Th7 137.2(10) . . ?
As8 O44 Th3 137.8(11) . . ?
As8 O45 H45B 109.5 . . ?
S8 O48 Th7 145.2(14) . . ?
As9 O49 Th2 144.8(8) . . ?
As9 O50 Th8 137.3(9) . . ?
As9 O50 Th5 101.4(8) . . ?
Th8 O50 Th5 115.2(6) . . ?
As9 O51 Th6 138.4(9) . . ?
As9 O51 Th5 100.8(7) . . ?
Th6 O51 Th5 119.2(6) . . ?
S9 O53 Th5 150.0(11) . . ?
S9 O54 Th8 143.7(12) . . ?
As10 O55 Th3 145.5(10) . . ?
As10 O56 Th6 136.3(8) . . ?
As10 O56 Th5 100.8(6) . . ?
Th6 O56 Th5 115.8(5) . . ?
As10 O57 Th7 141.4(10) . . ?
As10 O57 Th5 98.0(7) . . ?
Th7 O57 Th5 118.1(7) . . ?
S10 O59 Th5 144.0(12) . . ?
S10 O60 Th6 144.6(11) . . ?
As11 O61 Th4 148.5(10) . . ?
As11 O62 Th7 136.6(7) . . ?
As11 O62 Th5 100.3(6) . . ?
Th7 O62 Th5 118.3(5) . . ?
As11 O63 Th8 138.7(8) . . ?
As11 O63 Th5 101.5(8) . . ?
Th8 O63 Th5 118.8(6) . . ?
S11 O64 Th5 145.4(11) . . ?
S11 O66 Th7 142.4(12) . . ?
As12 O67 Th2 135.0(9) . . ?
As12 O68 Th6 143.2(9) . . ?
As12 O69 H69B 109.5 . . ?
S12 O71 Th8 155.5(12) . 3_746 ?
S12 O72 Th6 135.0(11) . . ?
Th5 O73 Th1 179.0(8) . . ?
Th2 O1W H1WA 99.1 . . ?
Th2 O1W H1WB 118.2 . . ?
H1WA O1W H1WB 99.7 . . ?
Th3 O2W H2WA 108.9 . . ?
Th3 O2W H2WB 108.3 . . ?
H2WA O2W H2WB 109.5 . . ?
Th4 O3W H3WA 105.9 . . ?
Th4 O3W H3WB 110.4 . . ?
H3WA O3W H3WB 105.7 . . ?
Th6 O4W H4WB 109.4 . . ?
Th6 O4W H4WA 109.5 . . ?
H4WB O4W H4WA 109.4 . . ?
Th7 O5W H5WB 107.2 . . ?
Th7 O5W H5WA 110.8 . . ?
H5WB O5W H5WA 109.5 . . ?
H6WA O6W H6WB 109.5 . . ?
C6 C1 C2 115(3) . . ?
C6 C1 As1 121(2) . . ?
C2 C1 As1 123.8(19) . . ?
C3 C2 C1 124(3) . . ?
C3 C2 S1 115(2) . . ?
C1 C2 S1 122(2) . . ?
C2 C3 C4 116(3) . . ?
C2 C3 H3A 121.9 . . ?
C4 C3 H3A 121.9 . . ?
C5 C4 C3 122(3) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 120(3) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C1 C6 C5 124(3) . . ?
C1 C6 H6A 118.0 . . ?
C5 C6 H6A 118.0 . . ?
C8 C7 C12 120(3) . . ?
C8 C7 As2 126(2) . . ?
C12 C7 As2 113.7(19) . . ?
C7 C8 C9 118(3) . . ?
C7 C8 S2 125(2) . . ?
C9 C8 S2 116(2) . . ?
C10 C9 C8 120(3) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C11 C10 C9 115(3) . . ?
C11 C10 H10A 122.6 . . ?
C9 C10 H10A 122.6 . . ?
C12 C11 C10 127(4) . . ?
C12 C11 H11A 116.7 . . ?
C10 C11 H11A 116.7 . . ?
C11 C12 C7 120(3) . . ?
C11 C12 H12A 120.2 . . ?
C7 C12 H12A 120.2 . . ?
C14 C13 C18 121(2) . . ?
C14 C13 As3 123(2) . . ?
C18 C13 As3 115(2) . . ?
C13 C14 C15 116(3) . . ?
C13 C14 S3 123(2) . . ?
C15 C14 S3 120(2) . . ?
C14 C15 C16 120(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 121(3) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C16 C17 C18 120(3) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C13 C18 C17 120(3) . . ?
C13 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C24 127(2) . . ?
C20 C19 As4 121(2) . . ?
C24 C19 As4 112.4(16) . . ?
C19 C20 C21 117(4) . . ?
C19 C20 S4 128(2) . . ?
C21 C20 S4 115(3) . . ?
C22 C21 C20 116(4) . . ?
C22 C21 H21A 122.0 . . ?
C20 C21 H21A 122.0 . . ?
C21 C22 C23 126(4) . . ?
C21 C22 H22A 117.1 . . ?
C23 C22 H22A 117.1 . . ?
C24 C23 C22 120(4) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C19 114(2) . . ?
C23 C24 H24A 123.2 . . ?
C19 C24 H24A 123.2 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 As5 128.3(4) . . ?
C30 C25 As5 111.7(4) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 S5 127.1(5) . . ?
C27 C26 S5 112.7(4) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
C36 C31 C32 114.9(17) . . ?
C36 C31 As6 116.0(18) . . ?
C32 C31 As6 129.1(4) . . ?
C33 C32 C31 117.6 . . ?
C33 C32 S6 121.7(5) . . ?
C31 C32 S6 120.7(5) . . ?
C34 C33 C32 127.6(19) . . ?
C34 C33 H33A 116.5 . . ?
C32 C33 H33A 115.9 . . ?
C33 C34 C35 115(3) . . ?
C33 C34 H34A 122.3 . . ?
C35 C34 H34A 122.3 . . ?
C36 C35 C34 123(4) . . ?
C36 C35 H35A 118.4 . . ?
C34 C35 H35A 118.4 . . ?
C35 C36 C31 121(3) . . ?
C35 C36 H36A 119.3 . . ?
C31 C36 H36A 119.3 . . ?
C42 C37 C38 116(4) . . ?
C42 C37 As7 116(3) . . ?
C38 C37 As7 128(3) . . ?
C39 C38 C37 121(3) . . ?
C39 C38 S7 120(3) . . ?
C37 C38 S7 117(3) . . ?
C38 C39 C40 125(4) . . ?
C38 C39 H39A 117.6 . . ?
C40 C39 H39A 117.6 . . ?
C39 C40 C41 114(4) . . ?
C39 C40 H40A 123.1 . . ?
C41 C40 H40A 123.1 . . ?
C42 C41 C40 120(4) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C37 C42 C41 124(5) . . ?
C37 C42 H42A 118.0 . . ?
C41 C42 H42A 118.0 . . ?
C44 C43 C48 119(3) . . ?
C44 C43 As8 131(2) . . ?
C48 C43 As8 110(2) . . ?
C45 C44 C43 120(3) . . ?
C45 C44 S8 116(3) . . ?
C43 C44 S8 124(2) . . ?
C44 C45 C46 121(4) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C47 C46 C45 118(3) . . ?
C47 C46 H46A 121.0 . . ?
C45 C46 H46A 121.0 . . ?
C48 C47 C46 118(3) . . ?
C48 C47 H47A 121.0 . . ?
C46 C47 H47A 121.0 . . ?
C47 C48 C43 123(4) . . ?
C47 C48 H48A 118.4 . . ?
C43 C48 H48A 118.4 . . ?
C54 C49 C50 121(2) . . ?
C54 C49 As9 115(2) . . ?
C50 C49 As9 124(2) . . ?
C51 C50 C49 119(3) . . ?
C51 C50 S9 119(2) . . ?
C49 C50 S9 121.6(19) . . ?
C50 C51 C52 118(3) . . ?
C50 C51 H51A 121.0 . . ?
C52 C51 H51A 121.0 . . ?
C53 C52 C51 125(3) . . ?
C53 C52 H52A 117.6 . . ?
C51 C52 H52A 117.6 . . ?
C52 C53 C54 116(3) . . ?
C52 C53 H53A 122.1 . . ?
C54 C53 H53A 122.1 . . ?
C49 C54 C53 121(3) . . ?
C49 C54 H54A 119.7 . . ?
C53 C54 H54A 119.7 . . ?
C60 C55 C56 117(3) . . ?
C60 C55 As10 117(2) . . ?
C56 C55 As10 126(2) . . ?
C57 C56 C55 119(3) . . ?
C57 C56 S10 120(3) . . ?
C55 C56 S10 119(2) . . ?
C58 C57 C56 122(3) . . ?
C58 C57 H57A 119.2 . . ?
C56 C57 H57A 119.2 . . ?
C57 C58 C59 119(3) . . ?
C57 C58 H58A 120.4 . . ?
C59 C58 H58A 120.4 . . ?
C60 C59 C58 121(3) . . ?
C60 C59 H59A 119.5 . . ?
C58 C59 H59A 119.5 . . ?
C59 C60 C55 121(3) . . ?
C59 C60 H60A 119.6 . . ?
C55 C60 H60A 119.6 . . ?
C66 C61 C62 123(3) . . ?
C66 C61 As11 118(3) . . ?
C62 C61 As11 119(2) . . ?
C61 C62 C63 117(4) . . ?
C61 C62 S11 126(2) . . ?
C63 C62 S11 117(3) . . ?
C64 C63 C62 122(4) . . ?
C64 C63 H63A 119.2 . . ?
C62 C63 H63A 119.2 . . ?
C63 C64 C65 117(3) . . ?
C63 C64 H64A 121.3 . . ?
C65 C64 H64A 121.3 . . ?
C66 C65 C64 122(3) . . ?
C66 C65 H65A 118.8 . . ?
C64 C65 H65A 118.8 . . ?
C61 C66 C65 118(4) . . ?
C61 C66 H66A 121.2 . . ?
C65 C66 H66A 121.2 . . ?
C68 C67 C72 118(2) . . ?
C68 C67 As12 132(2) . . ?
C72 C67 As12 110(2) . . ?
C67 C68 C69 121(3) . . ?
C67 C68 S12 123.4(19) . . ?
C69 C68 S12 115(2) . . ?
C70 C69 C68 119(3) . . ?
C70 C69 H69A 120.4 . . ?
C68 C69 H69A 120.4 . . ?
C71 C70 C69 119(3) . . ?
C71 C70 H70A 120.6 . . ?
C69 C70 H70A 120.6 . . ?
C70 C71 C72 122(3) . . ?
C70 C71 H71A 118.9 . . ?
C72 C71 H71A 118.9 . . ?
C71 C72 C67 120(3) . . ?
C71 C72 H72A 120.0 . . ?
C67 C72 H72A 120.0 . . ?

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
O1W H1WA O6 0.85 2.08 2.62(4) 120.8 .
O1W H1WA O6W 0.85 2.08 2.65(8) 123.2 .
O4W H4WA O70 0.85 2.12 2.73(3) 128.9 .
O5W H5WA O46 0.85 2.07 2.73(3) 133.3 .
O33 H33B O46 0.82 1.95 2.68(3) 147.8 2_665
O2W H2WA O39 0.85 1.71 2.37(8) 133.5 3_646
O3W H3WA O29 0.85 1.86 2.65(4) 153.7 3_656
O3W H3WB O11 0.85 2.06 2.73(3) 134.5 3_656
O4W H4WB O41 0.85 1.72 2.56(3) 172.2 3_746

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        76.55
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         4.265
_refine_diff_density_min         -6.038
_refine_diff_density_rms         0.381


####################################################################### 
# 
# 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_C72H117As12O104.50S12Th8
_database_code_depnum_ccdc_archive 'CCDC 1058426'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H117 As12 O104.50 S12 Th8'
_chemical_formula_weight         5794.74

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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Ia-3d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   42.15310(10)
_cell_length_b                   42.15310(10)
_cell_length_c                   42.15310(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     74901.2(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14713
_cell_measurement_theta_min      3.3127
_cell_measurement_theta_max      74.1008

_exptl_crystal_description       block
_exptl_crystal_colour            light-green
_exptl_crystal_size_max          0.2242
_exptl_crystal_size_mid          0.2078
_exptl_crystal_size_min          0.1845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             43088
_exptl_absorpt_coefficient_mu    24.639
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'CCD ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28541
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         4.69
_diffrn_reflns_theta_max         74.26
_reflns_number_total             6130
_reflns_number_gt                5297
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0443P)²+4600.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0000057(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6130
_refine_ls_number_parameters     368
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.031
_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
Th1 Th 0.968148(9) 0.468148(9) 0.031852(9) 0.02214(17) Uani 1 3 d S . .
Th2 Th 1.015984(9) 0.460332(9) -0.103545(9) 0.02750(14) Uani 1 1 d . . .
As1 As 0.96783(3) 0.42550(3) -0.03450(3) 0.0237(3) Uani 1 1 d . . .
As2 As 0.92771(3) 0.46093(3) -0.12084(3) 0.0332(3) Uani 1 1 d . . .
S1 S 0.95142(8) 0.38039(7) 0.03078(8) 0.0399(7) Uani 1 1 d . . .
S2 S 0.84955(10) 0.48695(16) -0.11628(11) 0.0821(17) Uani 1 1 d . . .
C1 C 0.9468(3) 0.3859(3) -0.0346(3) 0.036(3) Uani 1 1 d . . .
C2 C 0.9400(3) 0.3676(3) -0.0075(3) 0.041(3) Uani 1 1 d . . .
C3 C 0.9230(4) 0.3388(4) -0.0098(4) 0.061(4) Uani 1 1 d . . .
H3A H 0.9191 0.3262 0.0079 0.073 Uiso 1 1 calc R . .
C4 C 0.9125(5) 0.3302(4) -0.0397(4) 0.068(5) Uani 1 1 d . . .
H4A H 0.9008 0.3116 -0.0416 0.081 Uiso 1 1 calc R . .
C5 C 0.9180(4) 0.3472(4) -0.0661(4) 0.055(4) Uani 1 1 d . . .
H5A H 0.9103 0.3403 -0.0856 0.066 Uiso 1 1 calc R . .
C6 C 0.9355(3) 0.3756(3) -0.0641(4) 0.043(3) Uani 1 1 d . . .
H6A H 0.9396 0.3874 -0.0822 0.052 Uiso 1 1 calc R . .
C7 C 0.9062(3) 0.4899(3) -0.1494(3) 0.043(3) Uani 1 1 d . . .
C8 C 0.8752(4) 0.5006(4) -0.1469(3) 0.058(4) Uani 1 1 d . . .
C9 C 0.8637(6) 0.5208(5) -0.1698(6) 0.093(8) Uani 1 1 d . . .
H9A H 0.8429 0.5281 -0.1684 0.112 Uiso 1 1 calc R . .
C10 C 0.8823(7) 0.5304(6) -0.1946(6) 0.098(8) Uani 1 1 d . . .
H10A H 0.8741 0.5440 -0.2099 0.118 Uiso 1 1 calc R . .
C11 C 0.9125(5) 0.5203(5) -0.1971(5) 0.076(6) Uani 1 1 d . . .
H11A H 0.9250 0.5270 -0.2140 0.092 Uiso 1 1 calc R . .
C12 C 0.9247(4) 0.5000(4) -0.1745(4) 0.056(4) Uani 1 1 d . . .
H12A H 0.9455 0.4930 -0.1763 0.067 Uiso 1 1 calc R . .
O1 O 0.99514(18) 0.42975(16) -0.00518(18) 0.0277(16) Uani 1 1 d . . .
O1W O 1.0187(3) 0.4677(4) -0.1648(3) 0.083(4) Uani 1 1 d . . .
H1WA H 1.0000 0.4687 -0.1723 0.125 Uiso 1 1 d R . .
H1WB H 1.0284 0.4519 -0.1728 0.125 Uiso 1 1 d R . .
O2W O 1.0726(2) 0.4619(3) -0.1220(3) 0.060(3) Uani 1 1 d . . .
H2WA H 1.0787 0.4443 -0.1143 0.072 Uiso 1 1 d R . .
H2WB H 1.0765 0.4583 -0.1414 0.072 Uiso 1 1 d R . .
O2 O 0.94326(18) 0.45518(17) -0.02212(19) 0.0282(17) Uani 1 1 d . . .
O3 O 0.98284(19) 0.43167(18) -0.07050(17) 0.0295(17) Uani 1 1 d . . .
O4 O 0.9428(2) 0.4143(2) 0.0318(2) 0.042(2) Uani 1 1 d . . .
O5 O 0.9347(3) 0.3615(3) 0.0534(3) 0.059(3) Uani 1 1 d . . .
O6 O 0.9858(2) 0.3763(2) 0.0327(2) 0.045(2) Uani 1 1 d . . .
O7 O 0.96556(19) 0.4730(2) -0.12137(19) 0.0361(19) Uani 1 1 d . . .
O8 O 0.9270(3) 0.4247(2) -0.1397(3) 0.058(3) Uani 1 1 d . . .
H8A H 0.9365 0.4263 -0.1574 0.088 Uiso 1 1 d R . .
O9 O 0.9127(2) 0.4547(2) -0.0850(2) 0.038(2) Uani 1 1 d . . .
O10 O 0.8638(3) 0.4993(3) -0.0866(3) 0.075(4) Uani 1 1 d . . .
O11 O 0.8502(4) 0.4527(4) -0.1176(4) 0.103(5) Uani 1 1 d . . .
O12 O 0.8193(4) 0.5027(5) -0.1216(4) 0.114(5) Uani 1 1 d U . .
O13 O 1.0000 0.5000 0.0000 0.036(4) Uani 1 6 d S . .
O3W O 0.8850(5) 0.3750 -0.1350(5) 0.165(13) Uani 1 2 d S . .
H3WA H 0.8782 0.3720 -0.1541 0.248 Uiso 1 1 d R . .
O4W O 0.9649(6) 0.4327(6) -0.1958(6) 0.072(7) Uani 0.50 1 d PU . .
H4WA H 0.9750 0.4159 -0.1910 0.086 Uiso 0.50 1 d PR . .
H4WB H 0.9555 0.4301 -0.2134 0.108 Uiso 0.50 1 d PR . .
O5W O 1.1084(8) 0.5059(12) -0.1508(11) 0.16(2) Uani 0.50 1 d P . .
H5WA H 1.1174 0.5233 -0.1459 0.195 Uiso 0.50 1 d PR . .
H5WB H 1.0890 0.5066 -0.1451 0.244 Uiso 0.50 1 d PR . .
O6W O 1.1031(14) 0.4155(14) -0.1524(16) 0.10(2) Uani 0.25 1 d P . .
H6WA H 1.1032 0.3990 -0.1408 0.149 Uiso 0.25 1 d PR . .
H6WB H 1.0935 0.4115 -0.1697 0.149 Uiso 0.25 1 d PR . .
O7W O 0.8235(15) 0.328(2) -0.0427(19) 0.13(3) Uani 0.25 1 d P . .
H7WA H 0.8264 0.3127 -0.0305 0.202 Uiso 0.25 1 d PR . .
H7WB H 0.8162 0.3439 -0.0321 0.202 Uiso 0.25 1 d PR . .
O8W O 1.0481(16) 0.5143(15) -0.2009(16) 0.10(2) Uani 0.25 1 d PU . .
H8WA H 1.0389 0.5001 -0.1899 0.124 Uiso 0.25 1 d PR . .
H8WB H 1.0679 0.5139 -0.1970 0.155 Uiso 0.25 1 d PR . .
O9W O 0.746(2) 0.496(2) -0.1250 0.358(11) Uani 0.50 2 d SPU . .
H9WA H 0.7403 0.4848 -0.1411 0.430 Uiso 0.50 1 d PR . .
O10W O 0.980(2) 0.470(2) -0.254(3) 0.18(4) Uani 0.25 1 d PU . .
H10B H 0.9803 0.4902 -0.2515 0.213 Uiso 0.25 1 d PR . .
H10C H 0.9823 0.4610 -0.2366 0.266 Uiso 0.25 1 d PR . .
O11W O 0.958(4) 0.346(4) 0.183(4) 0.28(7) Uani 0.25 1 d PU . .
H11B H 0.9396 0.3422 0.1895 0.427 Uiso 0.25 1 d PR . .
H11C H 0.9695 0.3291 0.1850 0.427 Uiso 0.25 1 d PR . .
O12W O 0.939(2) 0.3649(19) 0.136(3) 0.22(6) Uani 0.25 1 d P . .
H12B H 0.9412 0.3762 0.1522 0.326 Uiso 0.25 1 d PR . .
H12C H 0.9196 0.3631 0.1311 0.326 Uiso 0.25 1 d PR . .


_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
Th1 O13 2.3255(6) . ?
Th1 O4 2.510(9) . ?
Th1 O4 2.510(9) 11_556 ?
Th1 O4 2.510(9) 8_645 ?
Th1 O1 2.520(7) . ?
Th1 O1 2.520(7) 11_556 ?
Th1 O1 2.520(7) 8_645 ?
Th1 O2 2.564(7) 8_645 ?
Th1 O2 2.564(7) . ?
Th1 O2 2.564(7) 11_556 ?
Th1 As1 3.3249(11) . ?
Th1 As1 3.3249(11) 8_645 ?
Th2 O3 2.313(8) . ?
Th2 O7 2.317(8) . ?
Th2 O9 2.377(8) 59_764 ?
Th2 O2 2.433(7) 59_764 ?
Th2 O10 2.494(10) 59_764 ?
Th2 O1 2.508(7) 56_675 ?
Th2 O2W 2.509(10) . ?
Th2 O6 2.525(10) 56_675 ?
Th2 O1W 2.603(12) . ?
As1 O3 1.664(8) . ?
As1 O1 1.698(7) . ?
As1 O2 1.706(7) . ?
As1 C1 1.893(14) . ?
As2 O9 1.657(9) . ?
As2 O7 1.675(9) . ?
As2 O8 1.721(9) . ?
As2 C7 1.939(13) . ?
S1 O5 1.428(11) . ?
S1 O6 1.461(10) . ?
S1 O4 1.473(9) . ?
S1 C2 1.766(14) . ?
S2 O11 1.447(17) . ?
S2 O12 1.454(17) . ?
S2 O10 1.481(10) . ?
S2 C8 1.781(19) . ?
C1 C6 1.398(17) . ?
C1 C2 1.41(2) . ?
C2 C3 1.414(18) . ?
C3 C4 1.38(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.34(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.41(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.38(2) . ?
C7 C8 1.39(2) . ?
C8 C9 1.37(3) . ?
C9 C10 1.37(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.34(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
O1 Th2 2.508(7) 59_764 ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8499 . ?
O2 Th2 2.433(7) 56_675 ?
O6 Th2 2.525(10) 59_764 ?
O8 H8A 0.8502 . ?
O9 Th2 2.377(8) 56_675 ?
O10 Th2 2.494(10) 56_675 ?
O13 Th1 2.3255(6) 49_765 ?
O3W H3WA 0.8642 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8501 . ?
O5W H5WA 0.8502 . ?
O5W H5WB 0.8499 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8498 . ?
O7W H7WA 0.8497 . ?
O7W H7WB 0.8503 . ?
O8W H8WA 0.8498 . ?
O8W H8WB 0.8503 . ?
O9W H9WA 0.8572 . ?
O10W H10B 0.8502 . ?
O10W H10C 0.8500 . ?
O11W H11B 0.8504 . ?
O11W H11C 0.8499 . ?
O12W H12B 0.8497 . ?
O12W H12C 0.8500 . ?

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
O13 Th1 O4 140.1(2) . . ?
O13 Th1 O4 140.1(2) . 11_556 ?
O4 Th1 O4 67.5(3) . 11_556 ?
O13 Th1 O4 140.1(2) . 8_645 ?
O4 Th1 O4 67.5(3) . 8_645 ?
O4 Th1 O4 67.5(3) 11_556 8_645 ?
O13 Th1 O1 75.68(18) . . ?
O4 Th1 O1 67.0(3) . . ?
O4 Th1 O1 132.3(3) 11_556 . ?
O4 Th1 O1 106.7(3) 8_645 . ?
O13 Th1 O1 75.68(18) . 11_556 ?
O4 Th1 O1 106.7(3) . 11_556 ?
O4 Th1 O1 67.0(3) 11_556 11_556 ?
O4 Th1 O1 132.3(3) 8_645 11_556 ?
O1 Th1 O1 114.09(14) . 11_556 ?
O13 Th1 O1 75.68(18) . 8_645 ?
O4 Th1 O1 132.3(3) . 8_645 ?
O4 Th1 O1 106.7(3) 11_556 8_645 ?
O4 Th1 O1 67.0(3) 8_645 8_645 ?
O1 Th1 O1 114.09(14) . 8_645 ?
O1 Th1 O1 114.09(14) 11_556 8_645 ?
O13 Th1 O2 81.21(19) . 8_645 ?
O4 Th1 O2 90.4(3) . 8_645 ?
O4 Th1 O2 135.5(3) 11_556 8_645 ?
O4 Th1 O2 68.4(3) 8_645 8_645 ?
O1 Th1 O2 57.9(2) . 8_645 ?
O1 Th1 O2 156.9(3) 11_556 8_645 ?
O1 Th1 O2 59.9(2) 8_645 8_645 ?
O13 Th1 O2 81.21(19) . . ?
O4 Th1 O2 68.4(3) . . ?
O4 Th1 O2 90.4(3) 11_556 . ?
O4 Th1 O2 135.5(3) 8_645 . ?
O1 Th1 O2 59.9(2) . . ?
O1 Th1 O2 57.9(2) 11_556 . ?
O1 Th1 O2 156.9(3) 8_645 . ?
O2 Th1 O2 117.71(10) 8_645 . ?
O13 Th1 O2 81.21(19) . 11_556 ?
O4 Th1 O2 135.5(3) . 11_556 ?
O4 Th1 O2 68.4(3) 11_556 11_556 ?
O4 Th1 O2 90.4(3) 8_645 11_556 ?
O1 Th1 O2 156.9(3) . 11_556 ?
O1 Th1 O2 59.9(2) 11_556 11_556 ?
O1 Th1 O2 57.9(2) 8_645 11_556 ?
O2 Th1 O2 117.71(10) 8_645 11_556 ?
O2 Th1 O2 117.71(9) . 11_556 ?
O13 Th1 As1 80.14(2) . . ?
O4 Th1 As1 60.5(2) . . ?
O4 Th1 As1 110.8(2) 11_556 . ?
O4 Th1 As1 122.1(2) 8_645 . ?
O1 Th1 As1 29.94(16) . . ?
O1 Th1 As1 87.28(16) 11_556 . ?
O1 Th1 As1 141.89(17) 8_645 . ?
O2 Th1 As1 87.80(16) 8_645 . ?
O2 Th1 As1 30.32(16) . . ?
O2 Th1 As1 145.39(17) 11_556 . ?
O13 Th1 As1 80.14(2) . 8_645 ?
O4 Th1 As1 110.8(2) . 8_645 ?
O4 Th1 As1 122.1(2) 11_556 8_645 ?
O4 Th1 As1 60.5(2) 8_645 8_645 ?
O1 Th1 As1 87.28(16) . 8_645 ?
O1 Th1 As1 141.89(17) 11_556 8_645 ?
O1 Th1 As1 29.94(16) 8_645 8_645 ?
O2 Th1 As1 30.32(16) 8_645 8_645 ?
O2 Th1 As1 145.39(17) . 8_645 ?
O2 Th1 As1 87.80(16) 11_556 8_645 ?
As1 Th1 As1 117.132(14) . 8_645 ?
O3 Th2 O7 76.2(3) . . ?
O3 Th2 O9 73.7(3) . 59_764 ?
O7 Th2 O9 139.1(3) . 59_764 ?
O3 Th2 O2 88.4(3) . 59_764 ?
O7 Th2 O2 130.6(3) . 59_764 ?
O9 Th2 O2 75.6(3) 59_764 59_764 ?
O3 Th2 O10 76.2(4) . 59_764 ?
O7 Th2 O10 76.6(4) . 59_764 ?
O9 Th2 O10 69.7(3) 59_764 59_764 ?
O2 Th2 O10 144.8(3) 59_764 59_764 ?
O3 Th2 O1 80.7(3) . 56_675 ?
O7 Th2 O1 71.5(3) . 56_675 ?
O9 Th2 O1 128.8(3) 59_764 56_675 ?
O2 Th2 O1 59.8(2) 59_764 56_675 ?
O10 Th2 O1 144.2(4) 59_764 56_675 ?
O3 Th2 O2W 140.7(3) . . ?
O7 Th2 O2W 139.9(3) . . ?
O9 Th2 O2W 67.5(3) 59_764 . ?
O2 Th2 O2W 76.6(3) 59_764 . ?
O10 Th2 O2W 95.4(4) 59_764 . ?
O1 Th2 O2W 119.5(3) 56_675 . ?
O3 Th2 O6 147.2(3) . 56_675 ?
O7 Th2 O6 86.5(3) . 56_675 ?
O9 Th2 O6 132.6(3) 59_764 56_675 ?
O2 Th2 O6 82.0(3) 59_764 56_675 ?
O10 Th2 O6 126.9(4) 59_764 56_675 ?
O1 Th2 O6 67.3(3) 56_675 56_675 ?
O2W Th2 O6 66.9(3) . 56_675 ?
O3 Th2 O1W 133.3(4) . . ?
O7 Th2 O1W 72.0(4) . . ?
O9 Th2 O1W 111.0(4) 59_764 . ?
O2 Th2 O1W 138.2(4) 59_764 . ?
O10 Th2 O1W 63.9(5) 59_764 . ?
O1 Th2 O1W 118.8(4) 56_675 . ?
O2W Th2 O1W 69.4(4) . . ?
O6 Th2 O1W 63.0(4) 56_675 . ?
O3 As1 O1 112.9(4) . . ?
O3 As1 O2 113.3(4) . . ?
O1 As1 O2 96.4(3) . . ?
O3 As1 C1 108.3(5) . . ?
O1 As1 C1 114.4(4) . . ?
O2 As1 C1 111.3(4) . . ?
O3 As1 Th1 132.9(3) . . ?
O1 As1 Th1 47.8(2) . . ?
O2 As1 Th1 49.4(2) . . ?
C1 As1 Th1 118.7(4) . . ?
O9 As2 O7 115.1(4) . . ?
O9 As2 O8 105.9(5) . . ?
O7 As2 O8 106.3(5) . . ?
O9 As2 C7 119.1(5) . . ?
O7 As2 C7 104.2(6) . . ?
O8 As2 C7 105.3(5) . . ?
O5 S1 O6 112.7(6) . . ?
O5 S1 O4 113.7(6) . . ?
O6 S1 O4 110.9(6) . . ?
O5 S1 C2 107.8(7) . . ?
O6 S1 C2 106.5(6) . . ?
O4 S1 C2 104.7(6) . . ?
O11 S2 O12 117.7(11) . . ?
O11 S2 O10 112.1(9) . . ?
O12 S2 O10 109.1(9) . . ?
O11 S2 C8 106.5(9) . . ?
O12 S2 C8 105.8(10) . . ?
O10 S2 C8 104.6(8) . . ?
C6 C1 C2 119.0(13) . . ?
C6 C1 As1 115.7(11) . . ?
C2 C1 As1 125.1(9) . . ?
C1 C2 C3 121.0(13) . . ?
C1 C2 S1 121.4(9) . . ?
C3 C2 S1 117.6(12) . . ?
C4 C3 C2 116.8(16) . . ?
C4 C3 H3A 121.6 . . ?
C2 C3 H3A 121.6 . . ?
C5 C4 C3 124.0(15) . . ?
C5 C4 H4A 118.0 . . ?
C3 C4 H4A 118.0 . . ?
C4 C5 C6 119.5(14) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C1 C6 C5 119.7(15) . . ?
C1 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C12 C7 C8 119.2(14) . . ?
C12 C7 As2 114.0(11) . . ?
C8 C7 As2 126.7(13) . . ?
C9 C8 C7 118.8(19) . . ?
C9 C8 S2 119.7(16) . . ?
C7 C8 S2 121.4(12) . . ?
C10 C9 C8 121(2) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C11 C10 C9 121(2) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120(2) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C7 C12 C11 120.7(17) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
As1 O1 Th2 135.0(4) . 59_764 ?
As1 O1 Th1 102.3(3) . . ?
Th2 O1 Th1 118.5(3) 59_764 . ?
Th2 O1W H1WA 109.6 . . ?
Th2 O1W H1WB 108.8 . . ?
H1WA O1W H1WB 109.4 . . ?
Th2 O2W H2WA 98.6 . . ?
Th2 O2W H2WB 118.6 . . ?
H2WA O2W H2WB 99.1 . . ?
As1 O2 Th2 140.0(4) . 56_675 ?
As1 O2 Th1 100.3(3) . . ?
Th2 O2 Th1 119.7(3) 56_675 . ?
As1 O3 Th2 149.3(4) . . ?
S1 O4 Th1 140.6(6) . . ?
S1 O6 Th2 146.8(6) . 59_764 ?
As2 O7 Th2 143.0(5) . . ?
As2 O8 H8A 109.0 . . ?
As2 O9 Th2 139.6(5) . 56_675 ?
S2 O10 Th2 143.5(8) . 56_675 ?
Th1 O13 Th1 180.00(3) . 49_765 ?
H4WA O4W H4WB 109.4 . . ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 109.5 . . ?
H7WA O7W H7WB 109.5 . . ?
H8WA O8W H8WB 109.5 . . ?
H10B O10W H10C 109.5 . . ?
H11B O11W H11C 109.4 . . ?
H12B O12W H12C 109.4 . . ?

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
O2W H2WB O6W 0.85 2.17 2.67(5) 116.9 .
O5W H5WB O2W 0.85 2.23 2.68(3) 113.2 .
O8W H8WA O1W 0.85 1.92 2.77(7) 178.9 .
O1W H1WB O10 0.85 2.53 2.70(2) 92.3 59_764
O2W H2WA O9 0.85 2.19 2.715(15) 119.6 59_764
O3W H3WA O8 0.86 2.25 2.75(2) 117.0 24
O4W H4WA O12 0.85 1.89 2.74(3) 179.4 59_764
O5W H5WA O12W 0.85 1.82 2.67(11) 178.2 56_675
O6W H6WB O7W 0.85 1.82 2.58(10) 147.3 64_675
O10W H10B O10W 0.85 1.68 2.53(19) 179.6 28_454

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        74.26
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.187






