#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035455.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7035455
loop_
_publ_author_name
'Qian, Xiang-Ying'
'Zhou, Tian-Hua'
'Mao, Jiang-Gao'
_publ_section_title
;
 New thorium(iv)-arsonates with a [Th8O13](6+) octanuclear core.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13573
_journal_page_last               13580
_journal_paper_doi               10.1039/c5dt01370d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C72 H108 As12 O100 S12 Th8'
_chemical_formula_weight         5713.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.253(2)
_cell_angle_beta                 109.589(2)
_cell_angle_gamma                100.914(2)
_cell_formula_units_Z            1
_cell_length_a                   15.1529(3)
_cell_length_b                   15.9528(4)
_cell_length_c                   18.0296(3)
_cell_measurement_reflns_used    38268
_cell_measurement_temperature    90.0(9)
_cell_measurement_theta_max      74.4147
_cell_measurement_theta_min      3.1142
_cell_volume                     3649.43(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(9)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'CCD ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61165
_diffrn_reflns_theta_full        74.58
_diffrn_reflns_theta_max         74.58
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    31.568
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.127
_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_crystal_colour            light-green
_exptl_crystal_density_diffrn    2.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.2686
_exptl_crystal_size_mid          0.0706
_exptl_crystal_size_min          0.0541
_refine_diff_density_max         3.785
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.000090(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         14682
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+23.1897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                13881
_reflns_number_total             14682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01370d2.cif
_cod_data_source_block           C72H108As12O100S12Th8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035455--7035457.cif.
;
_cod_original_cell_volume        3649.43(13)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7035455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
