#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179873 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016946.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_7016946
loop_
_publ_author_name
'Ren, Wenshan'
'Deng, Xuebin'
'Zi, Guofu'
'Fang, De-Cai'
_publ_section_title
;
 The Th[double bond, length as m-dash]C double bond: an experimental
 and computational study of thorium poly-carbene complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9662
_journal_page_last               9664
_journal_paper_doi               10.1039/c1dt11149c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C87 H90 Li2 O6 P6 S6 Th'
_chemical_formula_sum            'C87 H90 Li2 O6 P6 S6 Th'
_chemical_formula_weight         1855.69
_chemical_name_systematic
;

?

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0477(11)
_cell_length_b                   23.5378(12)
_cell_length_c                   35.0309(17)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.26
_cell_volume                     17354.9(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            100950
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  0.6876
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7536
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         20035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0336P)²+0.0824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                12897
_reflns_number_total             20035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11149c.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7016946
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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.7017(2) 0.15516(19) 0.03658(12) 0.0188(10) Uani 1 1 d .
C2 C 0.5936(2) 0.2295(2) 0.01527(14) 0.0245(11) Uani 1 1 d .
C3 C 0.5386(2) 0.2417(2) 0.03506(16) 0.0325(13) Uani 1 1 d .
H3 H 0.5399 0.2458 0.0620 0.039 Uiso 1 1 calc R
C4 C 0.4809(3) 0.2480(2) 0.01582(19) 0.0444(16) Uani 1 1 d .
H4 H 0.4435 0.2575 0.0296 0.053 Uiso 1 1 calc R
C5 C 0.4783(3) 0.2406(2) -0.02292(18) 0.0455(16) Uani 1 1 d .
H5 H 0.4389 0.2447 -0.0359 0.055 Uiso 1 1 calc R
C6 C 0.5326(3) 0.2273(2) -0.04319(17) 0.0450(16) Uani 1 1 d .
H6 H 0.5303 0.2213 -0.0700 0.054 Uiso 1 1 calc R
C7 C 0.5902(3) 0.2226(2) -0.02441(15) 0.0382(14) Uani 1 1 d .
H7 H 0.6277 0.2147 -0.0385 0.046 Uiso 1 1 calc R
C8 C 0.7171(2) 0.27810(19) 0.01752(13) 0.0220(10) Uani 1 1 d .
C9 C 0.6902(2) 0.3325(2) 0.01595(14) 0.0296(12) Uani 1 1 d .
H9 H 0.6477 0.3382 0.0242 0.036 Uiso 1 1 calc R
C10 C 0.7254(3) 0.3781(2) 0.00245(15) 0.0370(13) Uani 1 1 d .
H10 H 0.7075 0.4152 0.0019 0.044 Uiso 1 1 calc R
C11 C 0.7869(3) 0.3693(2) -0.01025(16) 0.0395(14) Uani 1 1 d .
H11 H 0.8111 0.4001 -0.0200 0.047 Uiso 1 1 calc R
C12 C 0.8130(3) 0.3154(2) -0.00871(14) 0.0334(13) Uani 1 1 d .
H12 H 0.8551 0.3094 -0.0176 0.040 Uiso 1 1 calc R
C13 C 0.7786(2) 0.2702(2) 0.00551(12) 0.0237(11) Uani 1 1 d .
H13 H 0.7975 0.2337 0.0070 0.028 Uiso 1 1 calc R
C14 C 0.6621(2) 0.0673(2) -0.01939(12) 0.0238(11) Uani 1 1 d .
C15 C 0.5993(2) 0.0769(2) -0.01061(14) 0.0321(13) Uani 1 1 d .
H15 H 0.5880 0.1060 0.0069 0.038 Uiso 1 1 calc R
C16 C 0.5526(3) 0.0438(3) -0.02765(16) 0.0435(16) Uani 1 1 d .
H16 H 0.5093 0.0492 -0.0208 0.052 Uiso 1 1 calc R
C17 C 0.5687(3) 0.0032(3) -0.05438(17) 0.0529(19) Uani 1 1 d .
H17 H 0.5364 -0.0188 -0.0663 0.064 Uiso 1 1 calc R
C18 C 0.6307(3) -0.0053(2) -0.06375(17) 0.0482(17) Uani 1 1 d .
H18 H 0.6415 -0.0334 -0.0821 0.058 Uiso 1 1 calc R
C19 C 0.6780(3) 0.0262(2) -0.04685(14) 0.0344(13) Uani 1 1 d .
H19 H 0.7212 0.0203 -0.0537 0.041 Uiso 1 1 calc R
C20 C 0.7836(2) 0.1202(2) -0.02860(12) 0.0244(11) Uani 1 1 d .
C21 C 0.7679(3) 0.1598(2) -0.05631(14) 0.0344(13) Uani 1 1 d .
H21 H 0.7267 0.1762 -0.0565 0.041 Uiso 1 1 calc R
C22 C 0.8121(3) 0.1758(2) -0.08384(15) 0.0426(15) Uani 1 1 d .
H22 H 0.8013 0.2037 -0.1023 0.051 Uiso 1 1 calc R
C23 C 0.8706(3) 0.1517(3) -0.08434(17) 0.0576(19) Uani 1 1 d .
H23 H 0.9007 0.1628 -0.1031 0.069 Uiso 1 1 calc R
C24 C 0.8863(3) 0.1112(3) -0.05765(18) 0.066(2) Uani 1 1 d .
H24 H 0.9269 0.0937 -0.0585 0.079 Uiso 1 1 calc R
C25 C 0.8431(3) 0.0958(3) -0.02954(15) 0.0457(16) Uani 1 1 d .
H25 H 0.8547 0.0684 -0.0109 0.055 Uiso 1 1 calc R
C26 C 0.8286(2) 0.09346(18) 0.12841(12) 0.0152(9) Uani 1 1 d .
C27 C 0.9486(2) 0.1269(2) 0.09182(13) 0.0225(10) Uani 1 1 d .
C28 C 0.9463(3) 0.1287(2) 0.05237(13) 0.0314(12) Uani 1 1 d .
H28 H 0.9100 0.1441 0.0400 0.038 Uiso 1 1 calc R
C29 C 0.9964(3) 0.1084(2) 0.03063(15) 0.0404(15) Uani 1 1 d .
H29 H 0.9946 0.1109 0.0036 0.048 Uiso 1 1 calc R
C30 C 1.0484(3) 0.0848(2) 0.04781(16) 0.0411(15) Uani 1 1 d .
H30 H 1.0823 0.0702 0.0328 0.049 Uiso 1 1 calc R
C31 C 1.0511(3) 0.0824(3) 0.08689(17) 0.0509(18) Uani 1 1 d .
H31 H 1.0872 0.0662 0.0990 0.061 Uiso 1 1 calc R
C32 C 1.0022(2) 0.1033(3) 0.10880(15) 0.0405(15) Uani 1 1 d .
H32 H 1.0050 0.1016 0.1358 0.049 Uiso 1 1 calc R
C33 C 0.9133(2) 0.1798(2) 0.16211(13) 0.0213(11) Uani 1 1 d .
C34 C 0.9552(2) 0.2255(2) 0.15821(14) 0.0278(12) Uani 1 1 d .
H34 H 0.9668 0.2380 0.1334 0.033 Uiso 1 1 calc R
C35 C 0.9800(3) 0.2527(2) 0.18991(16) 0.0391(15) Uani 1 1 d .
H35 H 1.0083 0.2838 0.1869 0.047 Uiso 1 1 calc R
C36 C 0.9633(3) 0.2344(2) 0.22581(16) 0.0379(14) Uani 1 1 d .
H36 H 0.9800 0.2531 0.2476 0.046 Uiso 1 1 calc R
C37 C 0.9221(2) 0.1889(2) 0.23044(14) 0.0321(13) Uani 1 1 d .
H37 H 0.9107 0.1765 0.2553 0.039 Uiso 1 1 calc R
C38 C 0.8977(2) 0.1613(2) 0.19851(12) 0.0228(11) Uani 1 1 d .
H38 H 0.8701 0.1297 0.2017 0.027 Uiso 1 1 calc R
C39 C 0.8696(2) -0.02629(19) 0.11696(13) 0.0198(10) Uani 1 1 d .
C40 C 0.8990(2) -0.0115(2) 0.08279(13) 0.0247(11) Uani 1 1 d .
H40 H 0.8955 0.0262 0.0733 0.030 Uiso 1 1 calc R
C41 C 0.9335(2) -0.0517(2) 0.06251(14) 0.0307(13) Uani 1 1 d .
H41 H 0.9545 -0.0410 0.0396 0.037 Uiso 1 1 calc R
C42 C 0.9375(2) -0.1064(2) 0.07526(15) 0.0314(13) Uani 1 1 d .
H42 H 0.9606 -0.1339 0.0610 0.038 Uiso 1 1 calc R
C43 C 0.9078(2) -0.1219(2) 0.10897(15) 0.0316(12) Uani 1 1 d .
H43 H 0.9106 -0.1600 0.1179 0.038 Uiso 1 1 calc R
C44 C 0.8742(2) -0.0819(2) 0.12971(14) 0.0282(12) Uani 1 1 d .
H44 H 0.8541 -0.0926 0.1529 0.034 Uiso 1 1 calc R
C45 C 0.8487(2) 0.01151(19) 0.19236(12) 0.0204(11) Uani 1 1 d .
C46 C 0.9126(3) 0.0101(2) 0.20095(15) 0.0334(13) Uani 1 1 d .
H46 H 0.9430 0.0159 0.1813 0.040 Uiso 1 1 calc R
C47 C 0.9332(3) 0.0001(2) 0.23840(17) 0.0455(16) Uani 1 1 d .
H47 H 0.9773 0.0002 0.2442 0.055 Uiso 1 1 calc R
C48 C 0.8898(3) -0.0097(2) 0.26652(17) 0.0476(17) Uani 1 1 d .
H48 H 0.9036 -0.0178 0.2918 0.057 Uiso 1 1 calc R
C49 C 0.8269(3) -0.0081(3) 0.25846(15) 0.0513(17) Uani 1 1 d .
H49 H 0.7969 -0.0145 0.2783 0.062 Uiso 1 1 calc R
C50 C 0.8056(3) 0.0029(2) 0.22149(14) 0.0364(14) Uani 1 1 d .
H50 H 0.7613 0.0044 0.2163 0.044 Uiso 1 1 calc R
C51 C 0.6293(2) 0.12291(19) 0.15369(12) 0.0187(10) Uani 1 1 d .
C52 C 0.6434(2) 0.13909(19) 0.23705(13) 0.0233(11) Uani 1 1 d .
C53 C 0.6958(3) 0.1192(2) 0.25679(15) 0.0358(13) Uani 1 1 d .
H53 H 0.7370 0.1220 0.2459 0.043 Uiso 1 1 calc R
C54 C 0.6876(3) 0.0950(3) 0.29254(17) 0.0576(19) Uani 1 1 d .
H54 H 0.7236 0.0810 0.3059 0.069 Uiso 1 1 calc R
C55 C 0.6293(4) 0.0908(3) 0.30889(17) 0.060(2) Uani 1 1 d .
H55 H 0.6248 0.0750 0.3337 0.072 Uiso 1 1 calc R
C56 C 0.5763(3) 0.1100(3) 0.28917(16) 0.0484(17) Uani 1 1 d .
H56 H 0.5352 0.1063 0.3001 0.058 Uiso 1 1 calc R
C57 C 0.5835(3) 0.1342(2) 0.25373(14) 0.0351(13) Uani 1 1 d .
H57 H 0.5472 0.1477 0.2404 0.042 Uiso 1 1 calc R
C58 C 0.6011(2) 0.2325(2) 0.19317(13) 0.0234(11) Uani 1 1 d .
C59 C 0.6201(3) 0.2748(2) 0.21814(14) 0.0315(13) Uani 1 1 d .
H59 H 0.6574 0.2696 0.2330 0.038 Uiso 1 1 calc R
C60 C 0.5854(3) 0.3248(2) 0.22177(16) 0.0399(15) Uani 1 1 d .
H60 H 0.5997 0.3539 0.2385 0.048 Uiso 1 1 calc R
C61 C 0.5303(3) 0.3324(2) 0.20110(15) 0.0367(14) Uani 1 1 d .
H61 H 0.5062 0.3662 0.2037 0.044 Uiso 1 1 calc R
C62 C 0.5106(3) 0.2899(2) 0.17641(14) 0.0335(13) Uani 1 1 d .
H62 H 0.4727 0.2947 0.1620 0.040 Uiso 1 1 calc R
C63 C 0.5457(2) 0.2402(2) 0.17244(13) 0.0265(12) Uani 1 1 d .
H63 H 0.5316 0.2114 0.1554 0.032 Uiso 1 1 calc R
C64 C 0.5657(2) 0.01196(19) 0.16637(13) 0.0192(10) Uani 1 1 d .
C65 C 0.6000(2) 0.0051(2) 0.19944(13) 0.0253(12) Uani 1 1 d .
H65 H 0.6285 0.0338 0.2077 0.030 Uiso 1 1 calc R
C66 C 0.5926(3) -0.0447(2) 0.22097(14) 0.0323(13) Uani 1 1 d .
H66 H 0.6157 -0.0492 0.2441 0.039 Uiso 1 1 calc R
C67 C 0.5521(3) -0.0870(2) 0.20901(15) 0.0363(14) Uani 1 1 d .
H67 H 0.5472 -0.1206 0.2237 0.044 Uiso 1 1 calc R
C68 C 0.5188(2) -0.0801(2) 0.17548(16) 0.0345(13) Uani 1 1 d .
H68 H 0.4914 -0.1095 0.1669 0.041 Uiso 1 1 calc R
C69 C 0.5250(2) -0.0307(2) 0.15407(15) 0.0310(12) Uani 1 1 d .
H69 H 0.5014 -0.0261 0.1311 0.037 Uiso 1 1 calc R
C70 C 0.4929(2) 0.10413(19) 0.13610(13) 0.0201(10) Uani 1 1 d .
C71 C 0.4517(2) 0.0978(2) 0.16704(15) 0.0318(13) Uani 1 1 d .
H71 H 0.4649 0.0766 0.1887 0.038 Uiso 1 1 calc R
C72 C 0.3921(3) 0.1220(2) 0.16633(17) 0.0419(14) Uani 1 1 d .
H72 H 0.3645 0.1176 0.1876 0.050 Uiso 1 1 calc R
C73 C 0.3724(3) 0.1524(3) 0.13539(18) 0.0514(18) Uani 1 1 d .
H73 H 0.3308 0.1682 0.1350 0.062 Uiso 1 1 calc R
C74 C 0.4120(3) 0.1601(3) 0.10503(17) 0.0450(16) Uani 1 1 d .
H74 H 0.3984 0.1822 0.0839 0.054 Uiso 1 1 calc R
C75 C 0.4722(2) 0.1356(2) 0.10483(14) 0.0302(12) Uani 1 1 d .
H75 H 0.4993 0.1404 0.0834 0.036 Uiso 1 1 calc R
C76 C 0.3103(4) 0.6878(3) 0.0917(2) 0.087(3) Uani 1 1 d .
H76A H 0.3526 0.6779 0.0820 0.131 Uiso 1 1 calc R
H76B H 0.2807 0.6910 0.0703 0.131 Uiso 1 1 calc R
H76C H 0.2957 0.6580 0.1092 0.131 Uiso 1 1 calc R
C77 C 0.3519(4) 0.7374(3) 0.1445(2) 0.073(2) Uani 1 1 d .
H77A H 0.3946 0.7228 0.1379 0.087 Uiso 1 1 calc R
H77B H 0.3325 0.7115 0.1635 0.087 Uiso 1 1 calc R
C78 C 0.3571(4) 0.7963(4) 0.1607(2) 0.087(3) Uani 1 1 d .
H78A H 0.3145 0.8143 0.1612 0.105 Uiso 1 1 calc R
H78B H 0.3731 0.7943 0.1872 0.105 Uiso 1 1 calc R
C79 C 0.3738(5) 0.8758(5) 0.1222(3) 0.129(4) Uani 1 1 d .
H79A H 0.3415 0.8648 0.1035 0.194 Uiso 1 1 calc R
H79B H 0.4079 0.8968 0.1094 0.194 Uiso 1 1 calc R
H79C H 0.3545 0.9000 0.1418 0.194 Uiso 1 1 calc R
C80 C 0.7895(6) 0.2350(6) 0.7908(2) 0.159(6) Uani 1 1 d .
H80A H 0.8217 0.2478 0.7726 0.239 Uiso 1 1 calc R
H80B H 0.7764 0.2670 0.8069 0.239 Uiso 1 1 calc R
H80C H 0.7525 0.2204 0.7769 0.239 Uiso 1 1 calc R
C81 C 0.8166(6) 0.1373(5) 0.7959(3) 0.124(4) Uani 1 1 d .
H81A H 0.8474 0.1387 0.7746 0.149 Uiso 1 1 calc R
H81B H 0.7740 0.1295 0.7851 0.149 Uiso 1 1 calc R
C82 C 0.8344(5) 0.0907(6) 0.8224(3) 0.134(4) Uani 1 1 d .
H82A H 0.8127 0.0947 0.8473 0.161 Uiso 1 1 calc R
H82B H 0.8245 0.0530 0.8114 0.161 Uiso 1 1 calc R
C83 C 0.9277(6) 0.0496(4) 0.8485(3) 0.158(5) Uani 1 1 d .
H83A H 0.8976 0.0395 0.8688 0.237 Uiso 1 1 calc R
H83B H 0.9685 0.0602 0.8599 0.237 Uiso 1 1 calc R
H83C H 0.9338 0.0170 0.8315 0.237 Uiso 1 1 calc R
O1 O 0.3133(3) 0.7403(2) 0.11137(15) 0.0896(18) Uani 1 1 d .
O2 O 0.3980(4) 0.8289(3) 0.1387(2) 0.133(3) Uani 1 1 d .
O3 O 0.8157(4) 0.1904(3) 0.81466(19) 0.126(2) Uani 1 1 d .
O4 O 0.9018(3) 0.0992(3) 0.82595(18) 0.109(2) Uani 1 1 d .
P1 P 0.67074(6) 0.21993(5) 0.03838(3) 0.0192(3) Uani 1 1 d .
P2 P 0.72458(6) 0.10271(5) 0.00787(3) 0.0179(3) Uani 1 1 d .
P3 P 0.87916(6) 0.14591(5) 0.12031(3) 0.0169(3) Uani 1 1 d .
P4 P 0.82361(6) 0.02597(5) 0.14325(3) 0.0171(3) Uani 1 1 d .
P5 P 0.64833(6) 0.16770(5) 0.18870(3) 0.0189(3) Uani 1 1 d .
P6 P 0.57460(6) 0.07767(5) 0.13839(3) 0.0178(3) Uani 1 1 d .
S1 S 0.65872(6) 0.23857(5) 0.09473(3) 0.0236(3) Uani 1 1 d .
S2 S 0.76350(6) 0.04189(5) 0.04193(3) 0.0208(3) Uani 1 1 d .
S3 S 0.83062(6) 0.20666(5) 0.09081(3) 0.0214(3) Uani 1 1 d .
S4 S 0.73028(6) 0.00455(5) 0.14034(3) 0.0198(3) Uani 1 1 d .
S5 S 0.74029(6) 0.19005(5) 0.18041(3) 0.0227(3) Uani 1 1 d .
S6 S 0.59893(6) 0.05633(5) 0.08402(3) 0.0208(3) Uani 1 1 d .
Th1 Th 0.719806(7) 0.123281(7) 0.105341(4) 0.01417(5) Uani 1 1 d .
O6 O 0.84152(18) 0.41084(14) 0.07338(10) 0.0371(9) Uani 1 1 d .
O5 O 0.78574(18) 0.32938(14) 0.15342(10) 0.0375(9) Uani 1 1 d .
C86 C 0.8065(3) 0.3692(2) 0.09310(15) 0.0340(13) Uani 1 1 d .
H86A H 0.8088 0.3328 0.0791 0.041 Uiso 1 1 calc R
H86B H 0.7614 0.3808 0.0945 0.041 Uiso 1 1 calc R
C85 C 0.8324(3) 0.3612(2) 0.13311(15) 0.0372(14) Uani 1 1 d .
H85A H 0.8732 0.3404 0.1324 0.045 Uiso 1 1 calc R
H85B H 0.8394 0.3985 0.1455 0.045 Uiso 1 1 calc R
C87 C 0.9040(3) 0.3929(3) 0.0620(2) 0.0585(19) Uani 1 1 d .
H87A H 0.9324 0.3937 0.0841 0.088 Uiso 1 1 calc R
H87B H 0.9202 0.4187 0.0423 0.088 Uiso 1 1 calc R
H87C H 0.9019 0.3542 0.0518 0.088 Uiso 1 1 calc R
C84 C 0.7943(4) 0.3338(3) 0.19363(16) 0.067(2) Uani 1 1 d .
H84A H 0.8370 0.3207 0.2004 0.100 Uiso 1 1 calc R
H84B H 0.7626 0.3102 0.2067 0.100 Uiso 1 1 calc R
H84C H 0.7891 0.3735 0.2015 0.100 Uiso 1 1 calc R
Li2 Li 0.8155(4) 0.4878(3) 0.0767(2) 0.029(2) Uani 1 1 d .
Li1 Li 0.7543(5) 0.2606(4) 0.1309(3) 0.036(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
P1 C1 P2 144.9(3) . .
P1 C1 Th1 107.0(2) . .
P2 C1 Th1 108.0(2) . .
C3 C2 C7 118.6(5) . .
C3 C2 P1 123.3(4) . .
C7 C2 P1 118.1(4) . .
C2 C3 C4 120.6(5) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 120.0(6) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.3(5) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 119.9(6) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.5(5) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
C13 C8 C9 119.4(4) . .
C13 C8 P1 121.5(4) . .
C9 C8 P1 118.9(4) . .
C10 C9 C8 120.4(5) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C11 C10 C9 119.5(5) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C12 C11 C10 119.7(5) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 120.9(5) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C8 C13 C12 120.1(5) . .
C8 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C19 119.7(5) . .
C15 C14 P2 119.9(4) . .
C19 C14 P2 120.1(4) . .
C14 C15 C16 119.4(5) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C17 C16 C15 120.5(6) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C18 C17 C16 120.0(6) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.7(6) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C18 C19 C14 119.6(6) . .
C18 C19 H19 120.2 . .
C14 C19 H19 120.2 . .
C25 C20 C21 118.7(5) . .
C25 C20 P2 122.7(4) . .
C21 C20 P2 118.6(4) . .
C20 C21 C22 120.5(5) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C23 C22 C21 120.2(6) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 119.9(6) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C25 120.5(6) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C20 C25 C24 120.2(5) . .
C20 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
P3 C26 P4 143.2(3) . .
P3 C26 Th1 108.7(2) . .
P4 C26 Th1 107.8(2) . .
C28 C27 C32 117.9(5) . .
C28 C27 P3 120.7(4) . .
C32 C27 P3 120.9(4) . .
C27 C28 C29 120.8(5) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C30 C29 C28 120.5(5) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C29 C30 C31 119.2(5) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C30 C31 C32 120.8(5) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C31 C32 C27 120.7(5) . .
C31 C32 H32 119.6 . .
C27 C32 H32 119.6 . .
C38 C33 C34 118.8(4) . .
C38 C33 P3 120.6(4) . .
C34 C33 P3 120.6(4) . .
C35 C34 C33 121.1(5) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C36 C35 C34 119.4(5) . .
C36 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
C35 C36 C37 120.6(5) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C36 C37 C38 119.8(5) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
C33 C38 C37 120.3(5) . .
C33 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C44 C39 C40 118.8(4) . .
C44 C39 P4 120.9(4) . .
C40 C39 P4 120.3(3) . .
C41 C40 C39 120.2(4) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C42 C41 C40 120.5(5) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C41 C42 C43 120.0(5) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 119.9(5) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C39 120.6(5) . .
C43 C44 H44 119.7 . .
C39 C44 H44 119.7 . .
C46 C45 C50 118.4(4) . .
C46 C45 P4 119.4(4) . .
C50 C45 P4 122.1(4) . .
C45 C46 C47 120.7(5) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C48 C47 C46 119.8(6) . .
C48 C47 H47 120.1 . .
C46 C47 H47 120.1 . .
C49 C48 C47 120.0(5) . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C50 120.9(6) . .
C48 C49 H49 119.5 . .
C50 C49 H49 119.5 . .
C45 C50 C49 120.1(5) . .
C45 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
P6 C51 P5 144.2(3) . .
P6 C51 Th1 107.8(2) . .
P5 C51 Th1 107.9(2) . .
C53 C52 C57 118.9(5) . .
C53 C52 P5 122.9(4) . .
C57 C52 P5 118.1(4) . .
C52 C53 C54 119.5(5) . .
C52 C53 H53 120.3 . .
C54 C53 H53 120.3 . .
C55 C54 C53 121.5(6) . .
C55 C54 H54 119.3 . .
C53 C54 H54 119.3 . .
C54 C55 C56 119.5(6) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C57 C56 C55 119.8(6) . .
C57 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C56 C57 C52 120.8(6) . .
C56 C57 H57 119.6 . .
C52 C57 H57 119.6 . .
C59 C58 C63 118.7(5) . .
C59 C58 P5 119.8(4) . .
C63 C58 P5 121.5(4) . .
C58 C59 C60 120.9(5) . .
C58 C59 H59 119.5 . .
C60 C59 H59 119.5 . .
C61 C60 C59 120.2(5) . .
C61 C60 H60 119.9 . .
C59 C60 H60 119.9 . .
C60 C61 C62 119.2(5) . .
C60 C61 H61 120.4 . .
C62 C61 H61 120.4 . .
C61 C62 C63 120.7(5) . .
C61 C62 H62 119.7 . .
C63 C62 H62 119.7 . .
C58 C63 C62 120.3(5) . .
C58 C63 H63 119.8 . .
C62 C63 H63 119.8 . .
C65 C64 C69 120.0(4) . .
C65 C64 P6 119.7(4) . .
C69 C64 P6 120.3(4) . .
C64 C65 C66 119.6(5) . .
C64 C65 H65 120.2 . .
C66 C65 H65 120.2 . .
C67 C66 C65 120.7(5) . .
C67 C66 H66 119.7 . .
C65 C66 H66 119.7 . .
C66 C67 C68 119.3(5) . .
C66 C67 H67 120.3 . .
C68 C67 H67 120.3 . .
C67 C68 C69 120.7(5) . .
C67 C68 H68 119.6 . .
C69 C68 H68 119.6 . .
C64 C69 C68 119.6(5) . .
C64 C69 H69 120.2 . .
C68 C69 H69 120.2 . .
C75 C70 C71 118.4(4) . .
C75 C70 P6 120.6(4) . .
C71 C70 P6 120.8(4) . .
C72 C71 C70 120.4(5) . .
C72 C71 H71 119.8 . .
C70 C71 H71 119.8 . .
C73 C72 C71 120.6(5) . .
C73 C72 H72 119.7 . .
C71 C72 H72 119.7 . .
C72 C73 C74 120.2(5) . .
C72 C73 H73 119.9 . .
C74 C73 H73 119.9 . .
C73 C74 C75 120.4(5) . .
C73 C74 H74 119.8 . .
C75 C74 H74 119.8 . .
C70 C75 C74 120.0(5) . .
C70 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
O1 C76 H76A 109.5 . .
O1 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
O1 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O1 C77 C78 107.9(6) . .
O1 C77 H77A 110.1 . .
C78 C77 H77A 110.1 . .
O1 C77 H77B 110.1 . .
C78 C77 H77B 110.1 . .
H77A C77 H77B 108.4 . .
O2 C78 C77 110.2(7) . .
O2 C78 H78A 109.6 . .
C77 C78 H78A 109.6 . .
O2 C78 H78B 109.6 . .
C77 C78 H78B 109.6 . .
H78A C78 H78B 108.1 . .
O2 C79 H79A 109.5 . .
O2 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
O2 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O3 C80 H80A 109.5 . .
O3 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
O3 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O3 C81 C82 111.4(9) . .
O3 C81 H81A 109.3 . .
C82 C81 H81A 109.3 . .
O3 C81 H81B 109.3 . .
C82 C81 H81B 109.3 . .
H81A C81 H81B 108.0 . .
O4 C82 C81 101.5(11) . .
O4 C82 H82A 111.5 . .
C81 C82 H82A 111.5 . .
O4 C82 H82B 111.5 . .
C81 C82 H82B 111.5 . .
H82A C82 H82B 109.3 . .
O4 C83 H83A 109.5 . .
O4 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
O4 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C76 O1 C77 112.5(6) . .
C79 O2 C78 117.2(8) . .
C81 O3 C80 112.2(9) . .
C82 O4 C83 107.1(9) . .
C1 P1 C2 116.4(2) . .
C1 P1 C8 117.5(2) . .
C2 P1 C8 101.8(2) . .
C1 P1 S1 106.46(16) . .
C2 P1 S1 107.01(17) . .
C8 P1 S1 106.95(16) . .
C1 P1 Th1 45.39(15) . .
C2 P1 Th1 130.73(15) . .
C8 P1 Th1 127.47(15) . .
S1 P1 Th1 61.14(4) . .
C1 P2 C14 116.6(2) . .
C1 P2 C20 116.9(2) . .
C14 P2 C20 103.1(2) . .
C1 P2 S2 106.50(16) . .
C14 P2 S2 105.94(16) . .
C20 P2 S2 107.11(17) . .
C26 P3 C33 116.4(2) . .
C26 P3 C27 115.2(2) . .
C33 P3 C27 103.4(2) . .
C26 P3 S3 106.73(16) . .
C33 P3 S3 107.37(16) . .
C27 P3 S3 107.24(16) . .
C26 P3 Th1 44.15(15) . .
C33 P3 Th1 125.24(15) . .
C27 P3 Th1 131.30(15) . .
S3 P3 Th1 62.76(4) . .
C26 P4 C39 116.8(2) . .
C26 P4 C45 116.7(2) . .
C39 P4 C45 101.3(2) . .
C26 P4 S4 106.28(16) . .
C39 P4 S4 108.81(16) . .
C45 P4 S4 106.27(17) . .
C26 P4 Th1 44.50(15) . .
C39 P4 Th1 126.53(15) . .
C45 P4 Th1 132.14(15) . .
S4 P4 Th1 62.00(4) . .
C51 P5 C52 115.8(2) . .
C51 P5 C58 117.4(2) . .
C52 P5 C58 101.4(2) . .
C51 P5 S5 106.75(16) . .
C52 P5 S5 106.45(17) . .
C58 P5 S5 108.38(16) . .
C51 P5 Th1 44.72(15) . .
C52 P5 Th1 134.34(16) . .
C58 P5 Th1 124.28(15) . .
S5 P5 Th1 62.65(4) . .
C51 P6 C70 116.6(2) . .
C51 P6 C64 116.0(2) . .
C70 P6 C64 102.3(2) . .
C51 P6 S6 106.64(16) . .
C70 P6 S6 106.22(16) . .
C64 P6 S6 108.46(15) . .
C51 P6 Th1 44.85(15) . .
C70 P6 Th1 135.54(15) . .
C64 P6 Th1 122.13(15) . .
S6 P6 Th1 62.52(4) . .
P1 S1 Li1 116.6(2) . .
P1 S1 Th1 82.72(5) . .
Li1 S1 Th1 77.0(2) . .
P2 S2 Li2 112.8(2) . 8_755
P2 S2 Th1 82.23(5) . .
Li2 S2 Th1 76.03(19) 8_755 .
P3 S3 Li1 113.3(2) . .
P3 S3 Th1 81.33(5) . .
Li1 S3 Th1 75.1(2) . .
P4 S4 Li2 117.7(2) . 8_755
P4 S4 Th1 82.13(5) . .
Li2 S4 Th1 75.82(19) 8_755 .
P5 S5 Li1 113.4(2) . .
P5 S5 Th1 81.76(5) . .
Li1 S5 Th1 75.9(2) . .
P6 S6 Li2 116.65(19) . 8_755
P6 S6 Th1 81.65(5) . .
Li2 S6 Th1 75.7(2) 8_755 .
C26 Th1 C51 117.62(13) . .
C26 Th1 C1 121.24(14) . .
C51 Th1 C1 121.12(14) . .
C26 Th1 S1 132.32(10) . .
C51 Th1 S1 76.53(10) . .
C1 Th1 S1 63.70(10) . .
C26 Th1 S4 63.45(10) . .
C51 Th1 S4 77.55(10) . .
C1 Th1 S4 131.12(10) . .
S1 Th1 S4 154.03(3) . .
C26 Th1 S2 77.70(9) . .
C51 Th1 S2 134.56(10) . .
C1 Th1 S2 62.98(10) . .
S1 Th1 S2 126.67(3) . .
S4 Th1 S2 72.47(3) . .
C26 Th1 S6 133.06(10) . .
C51 Th1 S6 62.79(10) . .
C1 Th1 S6 78.38(10) . .
S1 Th1 S6 94.47(3) . .
S4 Th1 S6 71.93(3) . .
S2 Th1 S6 75.72(3) . .
C26 Th1 S3 62.96(10) . .
C51 Th1 S3 132.50(10) . .
C1 Th1 S3 76.72(10) . .
S1 Th1 S3 74.39(3) . .
S4 Th1 S3 126.28(3) . .
S2 Th1 S3 92.92(3) . .
S6 Th1 S3 155.10(3) . .
C26 Th1 S5 75.11(9) . .
C51 Th1 S5 62.68(10) . .
C1 Th1 S5 132.37(10) . .
S1 Th1 S5 73.03(3) . .
S4 Th1 S5 96.51(3) . .
S2 Th1 S5 152.76(3) . .
S6 Th1 S5 125.47(3) . .
S3 Th1 S5 73.27(3) . .
C26 Th1 Li2 91.82(18) . 8_755
C51 Th1 Li2 91.66(18) . 8_755
C1 Th1 Li2 87.99(16) . 8_755
S1 Th1 Li2 134.98(15) . 8_755
S4 Th1 Li2 44.15(14) . 8_755
S2 Th1 Li2 43.38(14) . 8_755
S6 Th1 Li2 43.46(16) . 8_755
S3 Th1 Li2 135.00(15) . 8_755
S5 Th1 Li2 138.78(13) . 8_755
C26 Th1 P1 132.55(10) . .
C51 Th1 P1 103.41(10) . .
C1 Th1 P1 27.58(10) . .
S1 Th1 P1 36.15(3) . .
S4 Th1 P1 154.46(3) . .
S2 Th1 P1 90.53(3) . .
S6 Th1 P1 85.69(3) . .
S3 Th1 P1 72.13(3) . .
S5 Th1 P1 106.65(3) . .
Li2 Th1 P1 110.62(14) 8_755 .
C26 Th1 Li1 89.22(19) . .
C51 Th1 Li1 89.32(19) . .
C1 Th1 Li1 90.05(19) . .
S1 Th1 Li1 43.72(17) . .
S4 Th1 Li1 137.78(16) . .
S2 Th1 Li1 135.40(16) . .
S6 Th1 Li1 135.97(17) . .
S3 Th1 Li1 44.36(16) . .
S5 Th1 Li1 43.14(16) . .
Li2 Th1 Li1 178.0(2) 8_755 .
P1 Th1 Li1 67.48(16) . .
C86 O6 C87 114.3(4) . .
C86 O6 Li2 118.9(4) . .
C87 O6 Li2 124.1(4) . .
C84 O5 C85 111.6(4) . .
C84 O5 Li1 120.8(4) . .
C85 O5 Li1 118.4(4) . .
O6 C86 C85 110.6(4) . .
O6 C86 H86A 109.5 . .
C85 C86 H86A 109.5 . .
O6 C86 H86B 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 108.1 . .
O5 C85 C86 106.2(4) . .
O5 C85 H85A 110.5 . .
C86 C85 H85A 110.5 . .
O5 C85 H85B 110.5 . .
C86 C85 H85B 110.5 . .
H85A C85 H85B 108.7 . .
O6 C87 H87A 109.5 . .
O6 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
O6 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O5 C84 H84A 109.5 . .
O5 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
O5 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O6 Li2 S2 132.0(4) . 8_765
O6 Li2 S6 115.3(4) . 8_765
S2 Li2 S6 102.3(3) 8_765 8_765
O6 Li2 S4 108.8(4) . 8_765
S2 Li2 S4 95.9(3) 8_765 8_765
S6 Li2 S4 95.1(3) 8_765 8_765
O6 Li2 Th1 166.0(4) . 8_765
S2 Li2 Th1 60.60(17) 8_765 8_765
S6 Li2 Th1 60.81(17) 8_765 8_765
S4 Li2 Th1 60.03(16) 8_765 8_765
O5 Li1 S5 109.0(4) . .
O5 Li1 S1 132.7(5) . .
S5 Li1 S1 97.3(3) . .
O5 Li1 S3 116.2(4) . .
S5 Li1 S3 97.7(3) . .
S1 Li1 S3 97.6(3) . .
O5 Li1 Th1 167.2(5) . .
S5 Li1 Th1 60.98(18) . .
S1 Li1 Th1 59.25(18) . .
S3 Li1 Th1 60.52(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 P1 1.660(5) .
C1 P2 1.663(5) .
C1 Th1 2.552(4) .
C2 C3 1.381(7) .
C2 C7 1.401(7) .
C2 P1 1.827(5) .
C3 C4 1.396(7) .
C3 H3 0.9500 .
C4 C5 1.370(8) .
C4 H4 0.9500 .
C5 C6 1.381(8) .
C5 H5 0.9500 .
C6 C7 1.384(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.375(6) .
C8 C9 1.401(6) .
C8 P1 1.833(5) .
C9 C10 1.387(7) .
C9 H9 0.9500 .
C10 C11 1.385(7) .
C10 H10 0.9500 .
C11 C12 1.383(7) .
C11 H11 0.9500 .
C12 C13 1.378(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.376(7) .
C14 C19 1.403(7) .
C14 P2 1.826(5) .
C15 C16 1.389(7) .
C15 H15 0.9500 .
C16 C17 1.380(8) .
C16 H16 0.9500 .
C17 C18 1.362(9) .
C17 H17 0.9500 .
C18 C19 1.376(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C25 1.379(7) .
C20 C21 1.386(7) .
C20 P2 1.828(5) .
C21 C22 1.392(7) .
C21 H21 0.9500 .
C22 C23 1.354(8) .
C22 H22 0.9500 .
C23 C24 1.375(9) .
C23 H23 0.9500 .
C24 C25 1.388(8) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 P3 1.655(4) .
C26 P4 1.675(4) .
C26 Th1 2.527(4) .
C27 C28 1.383(6) .
C27 C32 1.390(7) .
C27 P3 1.826(5) .
C28 C29 1.386(7) .
C28 H28 0.9500 .
C29 C30 1.367(7) .
C29 H29 0.9500 .
C30 C31 1.371(7) .
C30 H30 0.9500 .
C31 C32 1.375(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.387(6) .
C33 C34 1.396(6) .
C33 P3 1.816(5) .
C34 C35 1.385(6) .
C34 H34 0.9500 .
C35 C36 1.375(7) .
C35 H35 0.9500 .
C36 C37 1.388(7) .
C36 H36 0.9500 .
C37 C38 1.392(6) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C44 1.386(6) .
C39 C40 1.392(6) .
C39 P4 1.816(5) .
C40 C41 1.387(6) .
C40 H40 0.9500 .
C41 C42 1.367(7) .
C41 H41 0.9500 .
C42 C43 1.384(7) .
C42 H42 0.9500 .
C43 C44 1.384(7) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.379(7) .
C45 C50 1.380(7) .
C45 P4 1.832(4) .
C46 C47 1.402(7) .
C46 H46 0.9500 .
C47 C48 1.364(8) .
C47 H47 0.9500 .
C48 C49 1.353(8) .
C48 H48 0.9500 .
C49 C50 1.395(7) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 P6 1.657(5) .
C51 P5 1.666(5) .
C51 Th1 2.549(4) .
C52 C53 1.384(7) .
C52 C57 1.395(7) .
C52 P5 1.826(5) .
C53 C54 1.386(7) .
C53 H53 0.9500 .
C54 C55 1.358(9) .
C54 H54 0.9500 .
C55 C56 1.386(9) .
C55 H55 0.9500 .
C56 C57 1.374(7) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C59 1.385(6) .
C58 C63 1.386(6) .
C58 P5 1.827(5) .
C59 C60 1.392(7) .
C59 H59 0.9500 .
C60 C61 1.379(7) .
C60 H60 0.9500 .
C61 C62 1.386(7) .
C61 H61 0.9500 .
C62 C63 1.390(6) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.374(6) .
C64 C69 1.388(6) .
C64 P6 1.841(5) .
C65 C66 1.401(6) .
C65 H65 0.9500 .
C66 C67 1.376(7) .
C66 H66 0.9500 .
C67 C68 1.377(7) .
C67 H67 0.9500 .
C68 C69 1.391(6) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 C75 1.392(6) .
C70 C71 1.395(6) .
C70 P6 1.832(5) .
C71 C72 1.380(7) .
C71 H71 0.9500 .
C72 C73 1.362(8) .
C72 H72 0.9500 .
C73 C74 1.364(8) .
C73 H73 0.9500 .
C74 C75 1.393(7) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 O1 1.417(8) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 O1 1.418(7) .
C77 C78 1.502(10) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 O2 1.387(9) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 O2 1.347(10) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 O3 1.451(11) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 O3 1.411(10) .
C81 C82 1.484(14) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 O4 1.438(11) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 O4 1.512(10) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
P1 S1 2.0378(17) .
P1 Th1 3.4270(12) .
P2 S2 2.0357(16) .
P3 S3 2.0387(17) .
P3 Th1 3.4362(12) .
P4 S4 2.0306(17) .
P4 Th1 3.4327(12) .
P5 S5 2.0268(17) .
P5 Th1 3.4472(12) .
P6 S6 2.0352(17) .
P6 Th1 3.4399(12) .
S1 Li1 2.433(10) .
S1 Th1 3.0257(12) .
S2 Li2 2.423(9) 8_755
S2 Th1 3.0741(12) .
S3 Li1 2.482(9) .
S3 Th1 3.0904(12) .
S4 Li2 2.460(8) 8_755
S4 Th1 3.0597(11) .
S5 Li1 2.419(9) .
S5 Th1 3.0937(12) .
S6 Li2 2.430(9) 8_755
S6 Th1 3.0845(12) .
Th1 Li2 3.424(8) 8_755
Th1 Li1 3.431(8) .
O6 C86 1.407(6) .
O6 C87 1.438(6) .
O6 Li2 1.896(9) .
O5 C84 1.424(6) .
O5 C85 1.426(6) .
O5 Li1 1.919(9) .
C86 C85 1.515(7) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
Li2 S2 2.423(9) 8_765
Li2 S6 2.430(9) 8_765
Li2 S4 2.460(8) 8_765
Li2 Th1 3.424(8) 8_765
