#------------------------------------------------------------------------------
#$Date: 2019-12-09 12:42:06 +0200 (Mon, 09 Dec 2019) $
#$Revision: 244963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556485.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_1556485
loop_
_publ_author_name
'Feichtner, K.-S.'
'Gessner, V.H.'
_publ_section_title
;
 Synthesis and Characterization of a Sulfonyl- and
 Iminophosphoryl-Functionalized Methanide and Methandiide
;
_journal_name_full               Inorganics
_journal_page_first              40
_journal_paper_doi               10.3390/inorganics4040040
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety
'C92 H106 Li8 N4 O9 P4 S4 Si4, C4 H10 O,O0.25 C2 H5'
_chemical_formula_sum            'C98 H121 Li8 N4 O10.5 P4 S4 Si4'
_chemical_formula_weight         1942.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 116.547(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.265(3)
_cell_length_b                   18.972(2)
_cell_length_c                   24.452(3)
_cell_measurement_reflns_used    7915
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      324.997
_cell_measurement_theta_min      1.442
_cell_volume                     10485(2)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            107435
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.442
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       needle
_exptl_crystal_F_000             4100
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         18468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+9.7593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11964
_reflns_number_total             18468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Inorganics-2016-4-40.cif
_cod_data_source_block           sad2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C98 H121 Li8 N4 O10.50 P4 S4 Si4'
_cod_database_code               1556485
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.29088(4) 0.38383(4) 0.28346(4) 0.01524(19) Uani 1 1 d . . . . .
P1 P 0.22703(4) 0.28079(4) 0.18928(4) 0.0156(2) Uani 1 1 d . . . . .
Si1 Si 0.31306(4) 0.21992(5) 0.14462(5) 0.0197(2) Uani 1 1 d . . . . .
O1 O 0.27730(9) 0.44716(11) 0.31095(10) 0.0184(5) Uani 1 1 d . . . . .
N1 N 0.27544(11) 0.28056(13) 0.16484(12) 0.0163(6) Uani 1 1 d . . . . .
Li1 Li 0.1891(2) 0.4266(3) 0.2817(3) 0.0217(13) Uani 1 1 d . . . . .
C1 C 0.22961(14) 0.34976(16) 0.23569(14) 0.0148(7) Uani 1 1 d . . . . .
C52 C 0.29252(14) 0.84583(16) 0.21415(15) 0.0158(7) Uani 1 1 d . . . . .
P2 P 0.39406(4) 0.50972(4) 0.14170(4) 0.0155(2) Uani 1 1 d . . . . .
Si2 Si 0.41453(4) 0.65506(5) 0.10176(5) 0.0212(2) Uani 1 1 d . . . . .
O2 O 0.33530(9) 0.40364(11) 0.26112(10) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.39262(11) 0.59293(13) 0.13732(12) 0.0168(6) Uani 1 1 d . . . . .
Li2 Li 0.1845(2) 0.4342(3) 0.1694(3) 0.0213(13) Uani 1 1 d . . . . .
C2 C 0.15355(14) 0.28975(16) 0.12460(15) 0.0180(8) Uani 1 1 d . . . . .
S2 S 0.26701(3) 0.49683(4) 0.10690(4) 0.01369(18) Uani 1 1 d . . . . .
C53 C 0.25878(15) 0.90692(16) 0.19216(15) 0.0197(8) Uani 1 1 d . . . . .
H53 H 0.2168 0.9039 0.1724 0.024 Uiso 1 1 calc R U . . .
S3 S 0.33592(3) 0.64720(4) 0.27345(4) 0.01439(18) Uani 1 1 d . . . . .
P3 P 0.25560(4) 0.76299(4) 0.21409(4) 0.0153(2) Uani 1 1 d . . . . .
Si3 Si 0.22400(4) 0.82809(5) 0.30884(4) 0.0193(2) Uani 1 1 d . . . . .
O3 O 0.23095(9) 0.45644(11) 0.13039(10) 0.0171(5) Uani 1 1 d . . . . .
N3 N 0.23314(11) 0.76378(13) 0.26533(12) 0.0177(6) Uani 1 1 d . . . . .
Li3 Li 0.3015(2) 0.3802(3) 0.1732(3) 0.0215(13) Uani 1 1 d . . . . .
C3 C 0.10718(14) 0.32586(18) 0.12856(16) 0.0224(8) Uani 1 1 d . . . . .
H3 H 0.1119 0.3417 0.1673 0.027 Uiso 1 1 calc R U . . .
C54 C 0.28574(16) 0.97150(18) 0.19883(16) 0.0233(8) Uani 1 1 d . . . . .
H54 H 0.2623 1.0128 0.1843 0.028 Uiso 1 1 calc R U . . .
Li4 Li 0.3600(2) 0.4893(3) 0.2409(3) 0.0210(13) Uani 1 1 d . . . . .
S4 S 0.15194(3) 0.55957(4) 0.22974(4) 0.01420(18) Uani 1 1 d . . . . .
P4 P 0.15502(4) 0.52862(5) 0.34533(4) 0.0160(2) Uani 1 1 d . . . . .
Si4 Si 0.12714(4) 0.37274(5) 0.36038(5) 0.0235(2) Uani 1 1 d . . . . .
O4 O 0.25570(9) 0.57409(11) 0.10837(10) 0.0165(5) Uani 1 1 d . . . . .
N4 N 0.15020(12) 0.44521(14) 0.33690(12) 0.0189(6) Uani 1 1 d . . . . .
C4 C 0.05457(15) 0.33894(19) 0.07715(17) 0.0286(9) Uani 1 1 d . . . . .
H4 H 0.0240 0.3648 0.0806 0.034 Uiso 1 1 calc R U . . .
C57 C 0.35362(15) 0.85140(17) 0.24056(15) 0.0204(8) Uani 1 1 d . . . . .
H57 H 0.3773 0.8101 0.2542 0.025 Uiso 1 1 calc R U . . .
C56 C 0.38051(16) 0.91657(18) 0.24725(17) 0.0258(9) Uani 1 1 d . . . . .
H56 H 0.4224 0.9199 0.2662 0.031 Uiso 1 1 calc R U . . .
C5 C 0.04664(16) 0.3142(2) 0.02068(18) 0.0344(10) Uani 1 1 d . . . . .
H5 H 0.0107 0.3234 -0.0148 0.041 Uiso 1 1 calc R U . . .
Li5 Li 0.3319(2) 0.6236(3) 0.1643(3) 0.0195(13) Uani 1 1 d . . . . .
O5 O 0.35903(9) 0.58370(11) 0.25517(10) 0.0164(5) Uani 1 1 d . . . . .
C55 C 0.34673(16) 0.97664(18) 0.22662(17) 0.0284(9) Uani 1 1 d . . . . .
H55 H 0.3652 1.0213 0.2315 0.034 Uiso 1 1 calc R U . . .
C6 C 0.09120(16) 0.2761(2) 0.01616(18) 0.0345(10) Uani 1 1 d . . . . .
H6 H 0.0853 0.2574 -0.0222 0.041 Uiso 1 1 calc R U . . .
O6 O 0.31039(9) 0.62650(11) 0.31548(10) 0.0155(5) Uani 1 1 d . . . . .
Li6 Li 0.2221(2) 0.6219(3) 0.1553(3) 0.0219(13) Uani 1 1 d . . . . .
C58 C 0.40181(14) 0.69394(16) 0.32256(15) 0.0150(7) Uani 1 1 d . . . . .
C7 C 0.14446(15) 0.26525(19) 0.06763(16) 0.0264(9) Uani 1 1 d . . . . .
H7 H 0.1753 0.2405 0.0638 0.032 Uiso 1 1 calc R U . . .
O7 O 0.18400(9) 0.60173(11) 0.20226(10) 0.0162(5) Uani 1 1 d . . . . .
Li7 Li 0.2277(2) 0.6610(3) 0.2821(3) 0.0204(13) Uani 1 1 d . . . . .
C59 C 0.40256(14) 0.73551(17) 0.36899(15) 0.0196(8) Uani 1 1 d . . . . .
H59 H 0.3708 0.7337 0.3798 0.024 Uiso 1 1 calc R U . . .
C8 C 0.22501(15) 0.19606(17) 0.22384(16) 0.0182(8) Uani 1 1 d . . . . .
Li8 Li 0.2863(2) 0.5400(3) 0.3429(3) 0.0225(13) Uani 1 1 d . . . . .
O8 O 0.14432(9) 0.48565(11) 0.20557(10) 0.0158(5) Uani 1 1 d . . . . .
C60 C 0.45024(15) 0.78006(18) 0.39986(16) 0.0254(9) Uani 1 1 d . . . . .
H60 H 0.4513 0.8088 0.4321 0.030 Uiso 1 1 calc R U . . .
C9 C 0.17451(17) 0.15499(18) 0.20421(18) 0.0292(9) Uani 1 1 d . . . . .
H9 H 0.1386 0.1709 0.1716 0.035 Uiso 1 1 calc R U . . .
O9 O 0.35027(11) 0.52798(12) 0.42951(11) 0.0288(6) Uani 1 1 d . . . . .
O10 O -0.07099(10) 0.42460(13) 0.06131(11) 0.0299(6) Uani 1 1 d . . . . .
C10 C 0.17619(19) 0.09071(19) 0.2319(2) 0.0377(11) Uani 1 1 d . . . . .
H10 H 0.1414 0.0627 0.2180 0.045 Uiso 1 1 calc R U . . .
C61 C 0.49618(15) 0.78282(18) 0.38393(17) 0.0254(9) Uani 1 1 d . . . . .
H61 H 0.5284 0.8140 0.4047 0.031 Uiso 1 1 calc R U . . .
C11 C 0.22727(19) 0.06736(19) 0.27889(19) 0.0366(11) Uani 1 1 d . . . . .
H11 H 0.2278 0.0233 0.2976 0.044 Uiso 1 1 calc R U . . .
C62 C 0.49530(15) 0.74055(18) 0.33811(17) 0.0246(9) Uani 1 1 d . . . . .
H62 H 0.5272 0.7421 0.3276 0.030 Uiso 1 1 calc R U . . .
C12 C 0.27808(18) 0.10724(19) 0.29940(17) 0.0318(10) Uani 1 1 d . . . . .
H12 H 0.3137 0.0909 0.3321 0.038 Uiso 1 1 calc R U . . .
C45 C 0.29530(13) 0.69045(16) 0.21222(14) 0.0141(7) Uani 1 1 d . . . . .
C13 C 0.27682(17) 0.17167(18) 0.27178(16) 0.0257(9) Uani 1 1 d . . . . .
H13 H 0.3118 0.1993 0.2859 0.031 Uiso 1 1 calc R U . . .
C46 C 0.19288(14) 0.76626(16) 0.13767(15) 0.0175(8) Uani 1 1 d . . . . .
C14 C 0.33451(15) 0.33153(16) 0.34913(15) 0.0176(8) Uani 1 1 d . . . . .
C51 C 0.20148(16) 0.76582(18) 0.08523(16) 0.0254(9) Uani 1 1 d . . . . .
H51 H 0.2400 0.7581 0.0888 0.030 Uiso 1 1 calc R U . . .
C15 C 0.30563(17) 0.29516(17) 0.37670(16) 0.0255(9) Uani 1 1 d . . . . .
H15 H 0.2636 0.2946 0.3585 0.031 Uiso 1 1 calc R U . . .
C50 C 0.15468(17) 0.7765(2) 0.02800(18) 0.0375(10) Uani 1 1 d . . . . .
H50 H 0.1612 0.7760 -0.0074 0.045 Uiso 1 1 calc R U . . .
C16 C 0.33812(19) 0.2593(2) 0.43104(17) 0.0357(10) Uani 1 1 d . . . . .
H16 H 0.3185 0.2342 0.4503 0.043 Uiso 1 1 calc R U . . .
C49 C 0.09855(18) 0.7880(2) 0.02254(19) 0.0411(11) Uani 1 1 d . . . . .
H49 H 0.0665 0.7963 -0.0166 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3990(2) 0.2604(2) 0.45685(19) 0.0416(11) Uani 1 1 d . . . . .
H17 H 0.4214 0.2369 0.4945 0.050 Uiso 1 1 calc R U . . .
C48 C 0.08913(17) 0.7875(2) 0.07373(19) 0.0404(11) Uani 1 1 d . . . . .
H48 H 0.0504 0.7948 0.0697 0.049 Uiso 1 1 calc R U . . .
C18 C 0.42780(18) 0.2954(2) 0.42843(17) 0.0338(10) Uani 1 1 d . . . . .
H18 H 0.4698 0.2952 0.4463 0.041 Uiso 1 1 calc R U . . .
C47 C 0.13571(15) 0.77645(18) 0.13114(17) 0.0262(9) Uani 1 1 d . . . . .
H47 H 0.1286 0.7758 0.1662 0.031 Uiso 1 1 calc R U . . .
C19 C 0.39570(15) 0.33098(18) 0.37389(16) 0.0261(9) Uani 1 1 d . . . . .
H19 H 0.4153 0.3545 0.3539 0.031 Uiso 1 1 calc R U . . .
C20 C 0.33147(16) 0.26021(18) 0.08554(17) 0.0271(9) Uani 1 1 d . . . . .
H20A H 0.2950 0.2677 0.0478 0.041 Uiso 1 1 calc R U . . .
H20B H 0.3577 0.2285 0.0773 0.041 Uiso 1 1 calc R U . . .
H20C H 0.3514 0.3055 0.1005 0.041 Uiso 1 1 calc R U . . .
C21 C 0.27163(17) 0.13619(17) 0.11271(18) 0.0299(9) Uani 1 1 d . . . . .
H21A H 0.2391 0.1453 0.0722 0.045 Uiso 1 1 calc R U . . .
H21B H 0.2556 0.1184 0.1399 0.045 Uiso 1 1 calc R U . . .
H21C H 0.2985 0.1011 0.1093 0.045 Uiso 1 1 calc R U . . .
C22 C 0.38432(16) 0.1954(2) 0.21144(17) 0.0324(10) Uani 1 1 d . . . . .
H22A H 0.4075 0.1654 0.1976 0.049 Uiso 1 1 calc R U . . .
H22B H 0.3760 0.1697 0.2415 0.049 Uiso 1 1 calc R U . . .
H22C H 0.4068 0.2382 0.2303 0.049 Uiso 1 1 calc R U . . .
C23 C 0.33401(13) 0.46949(16) 0.14258(14) 0.0146(7) Uani 1 1 d . . . . .
C24 C 0.41563(15) 0.47056(17) 0.08664(16) 0.0193(8) Uani 1 1 d . . . . .
C25 C 0.37378(16) 0.44320(18) 0.03220(17) 0.0269(9) Uani 1 1 d . . . . .
H25 H 0.3336 0.4406 0.0250 0.032 Uiso 1 1 calc R U . . .
C26 C 0.38958(18) 0.41942(19) -0.01225(18) 0.0326(10) Uani 1 1 d . . . . .
H26 H 0.3603 0.4012 -0.0498 0.039 Uiso 1 1 calc R U . . .
C27 C 0.44798(18) 0.42248(19) -0.00147(19) 0.0338(10) Uani 1 1 d . . . . .
H27 H 0.4590 0.4064 -0.0317 0.041 Uiso 1 1 calc R U . . .
C28 C 0.49021(18) 0.44871(18) 0.05285(19) 0.0300(9) Uani 1 1 d . . . . .
H28 H 0.5304 0.4506 0.0600 0.036 Uiso 1 1 calc R U . . .
C29 C 0.47469(15) 0.47235(17) 0.09718(17) 0.0245(8) Uani 1 1 d . . . . .
H29 H 0.5043 0.4898 0.1349 0.029 Uiso 1 1 calc R U . . .
C30 C 0.45284(14) 0.48063(17) 0.21510(16) 0.0182(8) Uani 1 1 d . . . . .
C31 C 0.45629(15) 0.41068(19) 0.23439(17) 0.0256(9) Uani 1 1 d . . . . .
H31 H 0.4298 0.3767 0.2074 0.031 Uiso 1 1 calc R U . . .
C32 C 0.49767(16) 0.3899(2) 0.29226(18) 0.0321(10) Uani 1 1 d . . . . .
H32 H 0.4994 0.3421 0.3044 0.039 Uiso 1 1 calc R U . . .
C33 C 0.53621(16) 0.4384(2) 0.33202(18) 0.0326(10) Uani 1 1 d . . . . .
H33 H 0.5640 0.4242 0.3719 0.039 Uiso 1 1 calc R U . . .
C34 C 0.53443(15) 0.5077(2) 0.31396(17) 0.0299(9) Uani 1 1 d . . . . .
H34 H 0.5615 0.5411 0.3411 0.036 Uiso 1 1 calc R U . . .
C35 C 0.49295(14) 0.52871(19) 0.25599(16) 0.0232(8) Uani 1 1 d . . . . .
H35 H 0.4919 0.5765 0.2440 0.028 Uiso 1 1 calc R U . . .
C36 C 0.23218(13) 0.47595(17) 0.02749(15) 0.0157(7) Uani 1 1 d . . . . .
C38 C 0.19471(15) 0.3867(2) -0.05005(16) 0.0258(9) Uani 1 1 d . . . . .
H38 H 0.1844 0.3389 -0.0616 0.031 Uiso 1 1 calc R U . . .
C37 C 0.21608(14) 0.40614(18) 0.01046(16) 0.0217(8) Uani 1 1 d . . . . .
H37 H 0.2198 0.3721 0.0404 0.026 Uiso 1 1 calc R U . . .
C39 C 0.18836(16) 0.4362(2) -0.09368(17) 0.0312(9) Uani 1 1 d . . . . .
H39 H 0.1732 0.4228 -0.1354 0.037 Uiso 1 1 calc R U . . .
C40 C 0.20394(16) 0.5053(2) -0.07683(17) 0.0318(9) Uani 1 1 d . . . . .
H40 H 0.1996 0.5392 -0.1071 0.038 Uiso 1 1 calc R U . . .
C41 C 0.22596(15) 0.52589(18) -0.01619(16) 0.0232(8) Uani 1 1 d . . . . .
H41 H 0.2366 0.5736 -0.0048 0.028 Uiso 1 1 calc R U . . .
C70 C -0.02279(15) 0.5692(2) 0.27223(17) 0.0300(9) Uani 1 1 d . . . . .
H70 H -0.0582 0.5474 0.2436 0.036 Uiso 1 1 calc R U . . .
C69 C 0.03151(15) 0.53672(18) 0.28835(16) 0.0230(8) Uani 1 1 d . . . . .
H69 H 0.0329 0.4930 0.2701 0.028 Uiso 1 1 calc R U . . .
C68 C 0.08394(14) 0.56734(18) 0.33075(15) 0.0189(8) Uani 1 1 d . . . . .
C67 C 0.18463(13) 0.57049(16) 0.30295(15) 0.0145(7) Uani 1 1 d . . . . .
C44 C 0.38878(19) 0.74158(19) 0.1163(2) 0.0419(11) Uani 1 1 d . . . . .
H44A H 0.4011 0.7790 0.0968 0.063 Uiso 1 1 calc R U . . .
H44B H 0.4061 0.7501 0.1604 0.063 Uiso 1 1 calc R U . . .
H44C H 0.3455 0.7413 0.0992 0.063 Uiso 1 1 calc R U . . .
C43 C 0.49686(16) 0.6616(2) 0.1326(2) 0.0418(11) Uani 1 1 d . . . . .
H43A H 0.5121 0.6185 0.1228 0.063 Uiso 1 1 calc R U . . .
H43B H 0.5147 0.6677 0.1771 0.063 Uiso 1 1 calc R U . . .
H43C H 0.5068 0.7022 0.1142 0.063 Uiso 1 1 calc R U . . .
C42 C 0.3843(2) 0.6422(2) 0.01800(18) 0.0535(13) Uani 1 1 d . . . . .
H42A H 0.3409 0.6425 -0.0005 0.080 Uiso 1 1 calc R U . . .
H42B H 0.3979 0.5969 0.0098 0.080 Uiso 1 1 calc R U . . .
H42C H 0.3980 0.6804 0.0005 0.080 Uiso 1 1 calc R U . . .
C74 C 0.20112(14) 0.55607(17) 0.42435(15) 0.0183(8) Uani 1 1 d . . . . .
C73 C 0.08041(15) 0.63190(18) 0.35679(16) 0.0246(8) Uani 1 1 d . . . . .
H73 H 0.1156 0.6536 0.3860 0.030 Uiso 1 1 calc R U . . .
C72 C 0.02634(16) 0.6644(2) 0.34043(17) 0.0301(9) Uani 1 1 d . . . . .
H72 H 0.0247 0.7082 0.3584 0.036 Uiso 1 1 calc R U . . .
C71 C -0.02510(16) 0.6336(2) 0.29819(17) 0.0299(9) Uani 1 1 d . . . . .
H71 H -0.0621 0.6563 0.2868 0.036 Uiso 1 1 calc R U . . .
C78 C 0.22461(16) 0.54575(19) 0.53129(16) 0.0273(9) Uani 1 1 d . . . . .
H78 H 0.2172 0.5250 0.5625 0.033 Uiso 1 1 calc R U . . .
C77 C 0.26927(16) 0.59536(19) 0.54642(17) 0.0272(9) Uani 1 1 d . . . . .
H77 H 0.2929 0.6082 0.5879 0.033 Uiso 1 1 calc R U . . .
C76 C 0.27875(15) 0.62572(18) 0.50043(16) 0.0237(8) Uani 1 1 d . . . . .
H76 H 0.3089 0.6602 0.5103 0.028 Uiso 1 1 calc R U . . .
C75 C 0.24492(14) 0.60661(17) 0.43984(15) 0.0188(8) Uani 1 1 d . . . . .
H75 H 0.2519 0.6284 0.4087 0.023 Uiso 1 1 calc R U . . .
C79 C 0.19084(15) 0.52622(19) 0.47100(16) 0.0246(8) Uani 1 1 d . . . . .
H79 H 0.1604 0.4922 0.4612 0.029 Uiso 1 1 calc R U . . .
C80 C 0.07855(14) 0.59490(17) 0.19208(15) 0.0160(7) Uani 1 1 d . . . . .
C81 C 0.03171(14) 0.55670(19) 0.14915(15) 0.0223(8) Uani 1 1 d . . . . .
H81 H 0.0379 0.5105 0.1381 0.027 Uiso 1 1 calc R U . . .
C82 C -0.02432(15) 0.5866(2) 0.12250(16) 0.0280(9) Uani 1 1 d . . . . .
H82 H -0.0569 0.5608 0.0932 0.034 Uiso 1 1 calc R U . . .
C83 C -0.03272(16) 0.6539(2) 0.13864(17) 0.0294(9) Uani 1 1 d . . . . .
H83 H -0.0711 0.6742 0.1201 0.035 Uiso 1 1 calc R U . . .
C85 C 0.07002(15) 0.66229(18) 0.20861(16) 0.0218(8) Uani 1 1 d . . . . .
H85 H 0.1024 0.6879 0.2384 0.026 Uiso 1 1 calc R U . . .
C84 C 0.01403(15) 0.69217(19) 0.18143(16) 0.0264(9) Uani 1 1 d . . . . .
H84 H 0.0079 0.7385 0.1921 0.032 Uiso 1 1 calc R U . . .
C86 C 0.05837(17) 0.3842(2) 0.37087(19) 0.0374(10) Uani 1 1 d . . . . .
H86A H 0.0249 0.3950 0.3314 0.056 Uiso 1 1 calc R U . . .
H86B H 0.0641 0.4230 0.3994 0.056 Uiso 1 1 calc R U . . .
H86C H 0.0503 0.3406 0.3873 0.056 Uiso 1 1 calc R U . . .
C87 C 0.11165(17) 0.30255(19) 0.30127(17) 0.0310(9) Uani 1 1 d . . . . .
H87A H 0.0782 0.3170 0.2629 0.046 Uiso 1 1 calc R U . . .
H87B H 0.1019 0.2584 0.3155 0.046 Uiso 1 1 calc R U . . .
H87C H 0.1467 0.2955 0.2945 0.046 Uiso 1 1 calc R U . . .
C65 C 0.15653(15) 0.88326(18) 0.26523(16) 0.0272(9) Uani 1 1 d . . . . .
H65A H 0.1601 0.9069 0.2314 0.041 Uiso 1 1 calc R U . . .
H65B H 0.1529 0.9187 0.2926 0.041 Uiso 1 1 calc R U . . .
H65C H 0.1214 0.8530 0.2490 0.041 Uiso 1 1 calc R U . . .
C66 C 0.28966(15) 0.88744(17) 0.34717(16) 0.0245(8) Uani 1 1 d . . . . .
H66A H 0.2937 0.9171 0.3164 0.037 Uiso 1 1 calc R U . . .
H66B H 0.3254 0.8589 0.3682 0.037 Uiso 1 1 calc R U . . .
H66C H 0.2842 0.9174 0.3769 0.037 Uiso 1 1 calc R U . . .
C64 C 0.21298(18) 0.78359(19) 0.37122(17) 0.0332(10) Uani 1 1 d . . . . .
H64A H 0.1795 0.7509 0.3533 0.050 Uiso 1 1 calc R U . . .
H64B H 0.2047 0.8191 0.3955 0.050 Uiso 1 1 calc R U . . .
H64C H 0.2489 0.7575 0.3976 0.050 Uiso 1 1 calc R U . . .
C63 C 0.44826(14) 0.69576(17) 0.30713(16) 0.0219(8) Uani 1 1 d . . . . .
H63 H 0.4477 0.6664 0.2754 0.026 Uiso 1 1 calc R U . . .
C91 C 0.3547(3) 0.4610(2) 0.4590(2) 0.0653(17) Uani 1 1 d . . . . .
H91A H 0.3182 0.4342 0.4339 0.078 Uiso 0.691(10) 1 calc R U P A 1
H91B H 0.3879 0.4349 0.4575 0.078 Uiso 0.691(10) 1 calc R U P A 1
H91C H 0.3570 0.4246 0.4311 0.078 Uiso 0.309(10) 1 calc R U P A 2
H91D H 0.3933 0.4606 0.4959 0.078 Uiso 0.309(10) 1 calc R U P A 2
C90 C 0.40439(18) 0.5661(2) 0.44900(19) 0.0458(12) Uani 1 1 d . . . . .
H90A H 0.4256 0.5651 0.4942 0.055 Uiso 1 1 calc R U . . .
H90B H 0.3953 0.6159 0.4361 0.055 Uiso 1 1 calc R U . . .
C89 C 0.4443(2) 0.5368(3) 0.4237(2) 0.0703(16) Uani 1 1 d . . . . .
H89A H 0.4229 0.5352 0.3790 0.106 Uiso 1 1 calc R U . . .
H89B H 0.4568 0.4891 0.4396 0.106 Uiso 1 1 calc R U . . .
H89C H 0.4792 0.5671 0.4360 0.106 Uiso 1 1 calc R U . . .
C88 C 0.18547(17) 0.3370(2) 0.43428(17) 0.0355(10) Uani 1 1 d . . . . .
H88A H 0.1701 0.2953 0.4462 0.053 Uiso 1 1 calc R U . . .
H88B H 0.1962 0.3730 0.4662 0.053 Uiso 1 1 calc R U . . .
H88C H 0.2205 0.3239 0.4291 0.053 Uiso 1 1 calc R U . . .
C93 C -0.09018(17) 0.4741(2) -0.03503(18) 0.0416(11) Uani 1 1 d . . . . .
H93A H -0.1079 0.4649 -0.0791 0.062 Uiso 1 1 calc R U . . .
H93B H -0.0477 0.4826 -0.0197 0.062 Uiso 1 1 calc R U . . .
H93C H -0.1088 0.5158 -0.0273 0.062 Uiso 1 1 calc R U . . .
C96 C -0.04777(19) 0.3865(2) 0.16153(19) 0.0485(12) Uani 1 1 d . . . . .
H96A H -0.0053 0.3888 0.1732 0.073 Uiso 1 1 calc R U . . .
H96B H -0.0552 0.3497 0.1854 0.073 Uiso 1 1 calc R U . . .
H96C H -0.0611 0.4321 0.1697 0.073 Uiso 1 1 calc R U . . .
C95 C -0.08098(17) 0.3697(2) 0.09481(18) 0.0369(10) Uani 1 1 d . . . . .
H95A H -0.0671 0.3243 0.0860 0.044 Uiso 1 1 calc R U . . .
H95B H -0.1238 0.3656 0.0830 0.044 Uiso 1 1 calc R U . . .
C94 C -0.09958(16) 0.4118(2) -0.00292(17) 0.0348(10) Uani 1 1 d . . . . .
H94A H -0.1424 0.4042 -0.0168 0.042 Uiso 1 1 calc R U . . .
H94B H -0.0830 0.3690 -0.0125 0.042 Uiso 1 1 calc R U . . .
C92A C 0.3631(3) 0.4596(3) 0.5203(3) 0.039(2) Uani 0.691(10) 1 d . . P A 1
H92A H 0.3350 0.4918 0.5248 0.047 Uiso 0.691(10) 1 calc R U P A 1
H92B H 0.4036 0.4745 0.5477 0.047 Uiso 0.691(10) 1 calc R U P A 1
H92C H 0.3567 0.4116 0.5309 0.047 Uiso 0.691(10) 1 calc R U P A 1
O1A_1 O 0.000(6) 0.532(4) 0.509(7) 0.13(3) Uani 0.25 1 d . . P B -1
C1A_1 C 0.0999(8) 0.4493(10) 0.5567(10) 0.123(8) Uani 0.5 1 d . . P B -1
H1AA_1 H 0.0803 0.4123 0.5691 0.185 Uiso 0.5 1 calc R U P B -1
H1AB_1 H 0.1305 0.4718 0.5932 0.185 Uiso 0.5 1 calc R U P B -1
H1AC_1 H 0.1181 0.4285 0.5326 0.185 Uiso 0.5 1 calc R U P B -1
C2A_1 C 0.0546(9) 0.5038(10) 0.5187(9) 0.106(5) Uani 0.5 1 d . . P B -1
H2A_1 H 0.0793 0.5468 0.5269 0.127 Uiso 0.5 1 calc R U P B -1
H2B_1 H 0.0464 0.4898 0.4766 0.127 Uiso 0.5 1 calc R U P B -1
O1B_1 O -0.003(3) 0.515(2) 0.509(3) 0.058(12) Uani 0.25 1 d . . P C -2
C2B_1 C 0.0407(9) 0.4668(14) 0.5508(12) 0.182(12) Uani 0.5 1 d . . P C -2
H2C_1 H 0.0275 0.4490 0.5808 0.219 Uiso 0.5 1 calc R U P C -2
H2D_1 H 0.0453 0.4261 0.5280 0.219 Uiso 0.5 1 calc R U P C -2
C1B_1 C 0.0923(11) 0.5006(11) 0.5799(11) 0.154(9) Uani 0.5 1 d . . P C -2
H1BA_1 H 0.1088 0.5102 0.5512 0.231 Uiso 0.5 1 calc R U P C -2
H1BB_1 H 0.1199 0.4713 0.6135 0.231 Uiso 0.5 1 calc R U P C -2
H1BC_1 H 0.0859 0.5452 0.5963 0.231 Uiso 0.5 1 calc R U P C -2
C92B C 0.3186(6) 0.4412(7) 0.4746(6) 0.029(4) Uani 0.309(10) 1 d . . P A 2
H92D H 0.3334 0.3993 0.5004 0.034 Uiso 0.309(10) 1 calc R U P A 2
H92E H 0.2818 0.4296 0.4384 0.034 Uiso 0.309(10) 1 calc R U P A 2
H92F H 0.3109 0.4786 0.4978 0.034 Uiso 0.309(10) 1 calc R U P A 2
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'
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
O1 S1 O2 108.85(12) . .
O1 S1 C1 108.20(14) . .
O2 S1 C1 118.21(15) . .
O1 S1 C14 102.49(14) . .
O2 S1 C14 101.83(14) . .
C1 S1 C14 115.99(16) . .
O1 S1 Li1 49.47(15) . .
O2 S1 Li1 142.00(15) . .
C1 S1 Li1 60.12(16) . .
C14 S1 Li1 112.63(16) . .
O1 S1 Li3 126.10(15) . .
O2 S1 Li3 41.67(14) . .
C1 S1 Li3 76.54(16) . .
C14 S1 Li3 124.04(15) . .
Li1 S1 Li3 119.44(17) . .
O1 S1 Li2 82.69(14) . .
O2 S1 Li2 94.93(14) . .
C1 S1 Li2 44.46(15) . .
C14 S1 Li2 159.59(15) . .
Li1 S1 Li2 55.96(16) . .
Li3 S1 Li2 63.51(16) . .
N1 P1 C1 116.41(14) . .
N1 P1 C8 110.97(14) . .
C1 P1 C8 111.48(15) . .
N1 P1 C2 109.28(15) . .
C1 P1 C2 103.00(15) . .
C8 P1 C2 104.73(15) . .
N1 P1 Li3 43.23(15) . .
C1 P1 Li3 75.56(15) . .
C8 P1 Li3 144.39(16) . .
C2 P1 Li3 107.48(16) . .
N1 P1 Li2 102.59(14) . .
C1 P1 Li2 44.51(15) . .
C8 P1 Li2 145.94(15) . .
C2 P1 Li2 68.09(15) . .
Li3 P1 Li2 63.26(15) . .
N1 Si1 C20 108.22(14) . .
N1 Si1 C22 111.05(15) . .
C20 Si1 C22 107.59(17) . .
N1 Si1 C21 114.50(15) . .
C20 Si1 C21 108.14(17) . .
C22 Si1 C21 107.10(17) . .
N1 Si1 Li3 33.52(13) . .
C20 Si1 Li3 81.79(15) . .
C22 Si1 Li3 101.18(16) . .
C21 Si1 Li3 144.99(16) . .
S1 O1 Li8 157.6(2) . .
S1 O1 Li1 97.01(19) . .
Li8 O1 Li1 103.4(2) . .
P1 N1 Si1 137.57(17) . .
P1 N1 Li3 103.6(2) . .
Si1 N1 Li3 118.2(2) . .
N4 Li1 O8 106.1(3) . .
N4 Li1 O1 120.6(3) . .
O8 Li1 O1 106.8(3) . .
N4 Li1 C1 151.3(3) . .
O8 Li1 C1 95.1(2) . .
O1 Li1 C1 69.26(19) . .
N4 Li1 S1 142.3(3) . .
O8 Li1 S1 108.7(2) . .
O1 Li1 S1 33.52(10) . .
C1 Li1 S1 36.44(11) . .
N4 Li1 Li2 148.8(3) . .
O8 Li1 Li2 44.35(17) . .
O1 Li1 Li2 83.7(2) . .
C1 Li1 Li2 51.19(18) . .
S1 Li1 Li2 68.74(18) . .
N4 Li1 S4 88.9(2) . .
O8 Li1 S4 31.49(10) . .
O1 Li1 S4 94.5(2) . .
C1 Li1 S4 118.4(2) . .
S1 Li1 S4 113.98(19) . .
Li2 Li1 S4 68.67(17) . .
N4 Li1 P4 33.00(12) . .
O8 Li1 P4 86.8(2) . .
O1 Li1 P4 103.1(2) . .
C1 Li1 P4 172.3(3) . .
S1 Li1 P4 136.0(2) . .
Li2 Li1 P4 129.3(2) . .
S4 Li1 P4 60.77(12) . .
N4 Li1 Li8 94.2(2) . .
O8 Li1 Li8 93.2(2) . .
O1 Li1 Li8 36.54(15) . .
C1 Li1 Li8 104.0(2) . .
S1 Li1 Li8 69.80(16) . .
Li2 Li1 Li8 96.8(2) . .
S4 Li1 Li8 68.01(16) . .
P4 Li1 Li8 68.41(16) . .
N4 Li1 Si4 29.06(11) . .
O8 Li1 Si4 120.9(2) . .
O1 Li1 Si4 127.5(2) . .
C1 Li1 Si4 122.5(2) . .
S1 Li1 Si4 129.0(2) . .
Li2 Li1 Si4 146.4(2) . .
S4 Li1 Si4 114.41(18) . .
P4 Li1 Si4 62.05(11) . .
Li8 Li1 Si4 115.7(2) . .
S1 C1 P1 121.98(19) . .
S1 C1 Li2 104.9(2) . .
P1 C1 Li2 102.4(2) . .
S1 C1 Li1 83.43(19) . .
P1 C1 Li1 154.0(2) . .
Li2 C1 Li1 72.9(2) . .
C57 C52 C53 118.5(3) . .
C57 C52 P3 121.9(2) . .
C53 C52 P3 119.3(2) . .
N2 P2 C23 116.97(14) . .
N2 P2 C24 111.25(14) . .
C23 P2 C24 112.84(15) . .
N2 P2 C30 110.57(15) . .
C23 P2 C30 100.90(15) . .
C24 P2 C30 102.83(15) . .
N2 P2 Li5 42.49(14) . .
C23 P2 Li5 76.60(15) . .
C24 P2 Li5 145.17(16) . .
C30 P2 Li5 108.20(15) . .
N2 P2 Li4 100.43(14) . .
C23 P2 Li4 48.79(15) . .
C24 P2 Li4 148.31(15) . .
C30 P2 Li4 63.85(14) . .
Li5 P2 Li4 63.42(15) . .
N2 Si2 C42 113.97(17) . .
N2 Si2 C44 107.07(15) . .
C42 Si2 C44 108.7(2) . .
N2 Si2 C43 113.41(16) . .
C42 Si2 C43 106.8(2) . .
C44 Si2 C43 106.56(19) . .
N2 Si2 Li5 34.99(13) . .
C42 Si2 Li5 118.43(17) . .
C44 Si2 Li5 73.11(16) . .
C43 Si2 Li5 132.44(17) . .
S1 O2 Li4 134.6(2) . .
S1 O2 Li3 108.0(2) . .
Li4 O2 Li3 86.6(2) . .
P2 N2 Si2 136.46(17) . .
P2 N2 Li5 105.4(2) . .
Si2 N2 Li5 116.0(2) . .
O3 Li2 O8 135.8(3) . .
O3 Li2 C1 107.8(3) . .
O8 Li2 C1 104.0(3) . .
O3 Li2 Li1 141.5(3) . .
O8 Li2 Li1 48.68(19) . .
C1 Li2 Li1 55.88(19) . .
O3 Li2 C3 120.0(3) . .
O8 Li2 C3 96.6(2) . .
C1 Li2 C3 76.66(19) . .
Li1 Li2 C3 91.8(2) . .
O3 Li2 S1 92.3(2) . .
O8 Li2 S1 100.0(2) . .
C1 Li2 S1 30.65(11) . .
Li1 Li2 S1 55.30(16) . .
C3 Li2 S1 107.31(19) . .
O3 Li2 P1 92.3(2) . .
O8 Li2 P1 129.8(3) . .
C1 Li2 P1 33.11(11) . .
Li1 Li2 P1 86.28(19) . .
C3 Li2 P1 58.69(13) . .
S1 Li2 P1 56.76(10) . .
O3 Li2 Li3 43.72(17) . .
O8 Li2 Li3 149.8(3) . .
C1 Li2 Li3 64.08(19) . .
Li1 Li2 Li3 110.2(2) . .
C3 Li2 Li3 106.4(2) . .
S1 Li2 Li3 54.95(15) . .
P1 Li2 Li3 54.38(14) . .
C7 C2 C3 117.8(3) . .
C7 C2 P1 119.0(3) . .
C3 C2 P1 122.9(3) . .
O3 S2 O4 109.79(12) . .
O3 S2 C23 107.61(14) . .
O4 S2 C23 118.02(15) . .
O3 S2 C36 102.52(13) . .
O4 S2 C36 103.74(14) . .
C23 S2 C36 114.07(15) . .
O3 S2 Li3 54.85(14) . .
O4 S2 Li3 144.78(15) . .
C23 S2 Li3 54.48(16) . .
C36 S2 Li3 110.39(16) . .
O3 S2 Li5 123.51(14) . .
O4 S2 Li5 41.22(13) . .
C23 S2 Li5 76.93(16) . .
C36 S2 Li5 127.59(16) . .
Li3 S2 Li5 115.90(17) . .
C54 C53 C52 120.6(3) . .
O6 S3 O5 110.00(12) . .
O6 S3 C45 118.90(14) . .
O5 S3 C45 107.75(14) . .
O6 S3 C58 103.13(14) . .
O5 S3 C58 103.27(13) . .
C45 S3 C58 112.70(15) . .
O6 S3 Li5 144.39(15) . .
O5 S3 Li5 53.75(15) . .
C45 S3 Li5 55.31(16) . .
C58 S3 Li5 111.24(16) . .
O6 S3 Li7 41.13(14) . .
O5 S3 Li7 127.89(14) . .
C45 S3 Li7 77.77(16) . .
C58 S3 Li7 122.67(16) . .
Li5 S3 Li7 118.84(16) . .
N3 P3 C45 116.58(15) . .
N3 P3 C52 110.68(14) . .
C45 P3 C52 112.69(15) . .
N3 P3 C46 110.64(15) . .
C45 P3 C46 104.44(15) . .
C52 P3 C46 100.38(15) . .
N3 P3 Li7 43.51(14) . .
C45 P3 Li7 76.73(15) . .
C52 P3 Li7 147.81(16) . .
C46 P3 Li7 106.99(15) . .
N3 P3 Li6 105.31(14) . .
C45 P3 Li6 46.31(15) . .
C52 P3 Li6 144.00(15) . .
C46 P3 Li6 66.96(15) . .
Li7 P3 Li6 65.05(16) . .
N3 Si3 C64 107.32(15) . .
N3 Si3 C66 113.99(14) . .
C64 Si3 C66 106.54(17) . .
N3 Si3 C65 112.82(15) . .
C64 Si3 C65 106.68(17) . .
C66 Si3 C65 109.02(16) . .
S2 O3 Li2 161.7(2) . .
S2 O3 Li3 90.99(18) . .
Li2 O3 Li3 99.9(2) . .
P3 N3 Si3 134.09(17) . .
P3 N3 Li7 103.5(2) . .
Si3 N3 Li7 121.8(2) . .
O2 Li3 N1 106.8(3) . .
O2 Li3 C23 98.9(3) . .
N1 Li3 C23 150.8(3) . .
O2 Li3 O3 103.7(3) . .
N1 Li3 O3 115.0(3) . .
C23 Li3 O3 70.5(2) . .
O2 Li3 Li4 45.25(18) . .
N1 Li3 Li4 151.2(3) . .
C23 Li3 Li4 53.87(19) . .
O3 Li3 Li4 83.6(2) . .
O2 Li3 S2 110.0(2) . .
N1 Li3 S2 136.9(3) . .
C23 Li3 S2 37.25(12) . .
O3 Li3 S2 34.16(10) . .
Li4 Li3 S2 70.65(18) . .
O2 Li3 P1 89.4(2) . .
N1 Li3 P1 33.18(12) . .
C23 Li3 P1 163.2(3) . .
O3 Li3 P1 93.3(2) . .
Li4 Li3 P1 131.2(2) . .
S2 Li3 P1 126.0(2) . .
O2 Li3 S1 30.29(10) . .
N1 Li3 S1 87.3(2) . .
C23 Li3 S1 121.7(2) . .
O3 Li3 S1 92.10(19) . .
Li4 Li3 S1 69.52(18) . .
S2 Li3 S1 114.70(19) . .
P1 Li3 S1 61.89(12) . .
O2 Li3 Li2 84.3(2) . .
N1 Li3 Li2 92.5(2) . .
C23 Li3 Li2 103.7(2) . .
O3 Li3 Li2 36.42(14) . .
Li4 Li3 Li2 91.1(2) . .
S2 Li3 Li2 69.90(16) . .
P1 Li3 Li2 62.36(15) . .
S1 Li3 Li2 61.54(15) . .
O2 Li3 Si1 114.8(2) . .
N1 Li3 Si1 28.28(11) . .
C23 Li3 Si1 126.2(2) . .
O3 Li3 Si1 132.2(2) . .
Li4 Li3 Si1 143.9(2) . .
S2 Li3 Si1 134.8(2) . .
P1 Li3 Si1 61.31(11) . .
S1 Li3 Si1 106.98(17) . .
Li2 Li3 Si1 119.6(2) . .
C4 C3 C2 121.3(3) . .
C4 C3 Li2 116.2(3) . .
C2 C3 Li2 84.7(2) . .
C53 C54 C55 120.4(3) . .
O5 Li4 O2 139.5(3) . .
O5 Li4 C23 110.5(3) . .
O2 Li4 C23 99.5(3) . .
O5 Li4 Li3 146.5(3) . .
O2 Li4 Li3 48.11(19) . .
C23 Li4 Li3 51.68(19) . .
O5 Li4 C30 101.1(3) . .
O2 Li4 C30 115.8(2) . .
C23 Li4 C30 66.68(18) . .
Li3 Li4 C30 96.2(2) . .
O5 Li4 P2 93.6(2) . .
O2 Li4 P2 125.7(2) . .
C23 Li4 P2 35.31(12) . .
Li3 Li4 P2 82.85(19) . .
C30 Li4 P2 37.62(10) . .
O5 Li4 Li5 43.91(18) . .
O2 Li4 Li5 150.2(3) . .
C23 Li4 Li5 66.61(19) . .
Li3 Li4 Li5 111.0(2) . .
C30 Li4 Li5 84.0(2) . .
P2 Li4 Li5 57.16(15) . .
O7 S4 O8 108.85(12) . .
O7 S4 C67 108.57(14) . .
O8 S4 C67 117.94(14) . .
O7 S4 C80 102.30(14) . .
O8 S4 C80 103.06(14) . .
C67 S4 C80 114.88(15) . .
O7 S4 Li7 53.16(15) . .
O8 S4 Li7 145.02(15) . .
C67 S4 Li7 57.47(17) . .
C80 S4 Li7 109.84(16) . .
O7 S4 Li1 123.25(14) . .
O8 S4 Li1 44.95(14) . .
C67 S4 Li1 73.17(16) . .
C80 S4 Li1 129.23(16) . .
Li7 S4 Li1 114.81(17) . .
N4 P4 C67 114.17(15) . .
N4 P4 C68 111.31(15) . .
C67 P4 C68 110.61(15) . .
N4 P4 C74 113.27(15) . .
C67 P4 C74 105.18(15) . .
C68 P4 C74 101.44(15) . .
N4 P4 Li1 43.82(14) . .
C67 P4 Li1 70.46(15) . .
C68 P4 Li1 132.81(16) . .
C74 P4 Li1 124.42(16) . .
N4 Si4 C87 107.51(15) . .
N4 Si4 C88 112.34(16) . .
C87 Si4 C88 106.81(18) . .
N4 Si4 C86 115.61(16) . .
C87 Si4 C86 107.49(17) . .
C88 Si4 C86 106.66(18) . .
N4 Si4 Li1 35.59(14) . .
C87 Si4 Li1 75.41(15) . .
C88 Si4 Li1 108.39(16) . .
C86 Si4 Li1 142.14(17) . .
S2 O4 Li6 127.8(2) . .
S2 O4 Li5 109.66(19) . .
Li6 O4 Li5 85.3(2) . .
P4 N4 Si4 141.41(17) . .
P4 N4 Li1 103.2(2) . .
Si4 N4 Li1 115.3(2) . .
C3 C4 C5 119.8(3) . .
C56 C57 C52 120.6(3) . .
C55 C56 C57 120.3(3) . .
C6 C5 C4 119.8(4) . .
N2 Li5 O4 106.1(3) . .
N2 Li5 O5 107.5(3) . .
O4 Li5 O5 107.6(3) . .
N2 Li5 C45 155.6(3) . .
O4 Li5 C45 97.4(2) . .
O5 Li5 C45 70.57(19) . .
N2 Li5 S3 133.3(3) . .
O4 Li5 S3 110.7(2) . .
O5 Li5 S3 34.05(10) . .
C45 Li5 S3 37.19(12) . .
N2 Li5 Li6 152.0(3) . .
O4 Li5 Li6 45.85(17) . .
O5 Li5 Li6 85.4(2) . .
C45 Li5 Li6 51.92(18) . .
S3 Li5 Li6 70.07(18) . .
N2 Li5 P2 32.14(11) . .
O4 Li5 P2 87.5(2) . .
O5 Li5 P2 89.12(19) . .
C45 Li5 P2 159.7(3) . .
S3 Li5 P2 122.8(2) . .
Li6 Li5 P2 127.6(2) . .
N2 Li5 S2 87.1(2) . .
O4 Li5 S2 29.12(10) . .
O5 Li5 S2 93.3(2) . .
C45 Li5 S2 117.2(2) . .
S3 Li5 S2 112.65(19) . .
Li6 Li5 S2 67.00(17) . .
P2 Li5 S2 61.34(12) . .
N2 Li5 Li4 87.5(2) . .
O4 Li5 Li4 85.3(2) . .
O5 Li5 Li4 36.13(15) . .
C45 Li5 Li4 101.2(2) . .
S3 Li5 Li4 68.38(16) . .
Li6 Li5 Li4 89.4(2) . .
P2 Li5 Li4 59.42(15) . .
S2 Li5 Li4 61.96(15) . .
N2 Li5 Si2 28.99(11) . .
O4 Li5 Si2 113.3(2) . .
O5 Li5 Si2 126.5(2) . .
C45 Li5 Si2 132.9(2) . .
S3 Li5 Si2 136.0(2) . .
Li6 Li5 Si2 148.0(2) . .
P2 Li5 Si2 60.63(11) . .
S2 Li5 Si2 106.03(17) . .
Li4 Li5 Si2 115.65(19) . .
S3 O5 Li4 152.9(2) . .
S3 O5 Li5 92.19(18) . .
Li4 O5 Li5 100.0(2) . .
C56 C55 C54 119.6(3) . .
C5 C6 C7 119.9(4) . .
S3 O6 Li8 138.5(2) . .
S3 O6 Li7 109.3(2) . .
Li8 O6 Li7 89.2(2) . .
O7 Li6 O4 140.0(3) . .
O7 Li6 C45 104.9(3) . .
O4 Li6 C45 100.7(3) . .
O7 Li6 Li5 139.7(3) . .
O4 Li6 Li5 48.82(18) . .
C45 Li6 Li5 52.31(18) . .
O7 Li6 P3 90.1(2) . .
O4 Li6 P3 127.1(2) . .
C45 Li6 P3 34.69(12) . .
Li5 Li6 P3 83.59(19) . .
O7 Li6 Li7 40.08(17) . .
O4 Li6 Li7 149.7(3) . .
C45 Li6 Li7 64.94(19) . .
Li5 Li6 Li7 109.2(2) . .
P3 Li6 Li7 55.33(14) . .
C59 C58 C63 120.7(3) . .
C59 C58 S3 120.2(2) . .
C63 C58 S3 118.5(3) . .
C2 C7 C6 121.3(3) . .
S4 O7 Li6 158.8(2) . .
S4 O7 Li7 91.94(18) . .
Li6 O7 Li7 105.5(2) . .
O6 Li7 N3 104.4(3) . .
O6 Li7 O7 103.0(3) . .
N3 Li7 O7 112.8(3) . .
O6 Li7 C67 100.6(3) . .
N3 Li7 C67 152.5(3) . .
O7 Li7 C67 71.8(2) . .
O6 Li7 S4 111.4(2) . .
N3 Li7 S4 135.8(3) . .
O7 Li7 S4 34.90(10) . .
C67 Li7 S4 38.01(12) . .
O6 Li7 Li8 45.16(17) . .
N3 Li7 Li8 147.4(3) . .
O7 Li7 Li8 89.3(2) . .
C67 Li7 Li8 55.51(19) . .
S4 Li7 Li8 75.61(18) . .
O6 Li7 P3 88.5(2) . .
N3 Li7 P3 33.00(12) . .
O7 Li7 P3 89.1(2) . .
C67 Li7 P3 160.3(3) . .
S4 Li7 P3 122.3(2) . .
Li8 Li7 P3 131.6(2) . .
O6 Li7 S3 29.58(10) . .
N3 Li7 S3 85.3(2) . .
O7 Li7 S3 90.24(19) . .
C67 Li7 S3 122.2(2) . .
S4 Li7 S3 114.39(19) . .
Li8 Li7 S3 70.31(17) . .
P3 Li7 S3 61.36(11) . .
O6 Li7 Li6 84.4(2) . .
N3 Li7 Li6 90.3(2) . .
O7 Li7 Li6 34.46(14) . .
C67 Li7 Li6 103.6(2) . .
S4 Li7 Li6 68.91(16) . .
Li8 Li7 Li6 96.4(2) . .
P3 Li7 Li6 59.62(15) . .
S3 Li7 Li6 61.58(15) . .
C58 C59 C60 119.1(3) . .
C9 C8 C13 118.7(3) . .
C9 C8 P1 123.1(3) . .
C13 C8 P1 118.2(3) . .
O1 Li8 O6 129.1(3) . .
O1 Li8 O9 102.7(3) . .
O6 Li8 O9 103.1(3) . .
O1 Li8 C67 98.5(3) . .
O6 Li8 C67 95.6(2) . .
O9 Li8 C67 132.0(3) . .
O1 Li8 Li7 127.5(3) . .
O6 Li8 Li7 45.60(17) . .
O9 Li8 Li7 129.7(3) . .
C67 Li8 Li7 50.06(17) . .
O1 Li8 Li1 40.01(16) . .
O6 Li8 Li1 135.4(3) . .
O9 Li8 Li1 121.2(3) . .
C67 Li8 Li1 59.54(18) . .
Li7 Li8 Li1 101.4(2) . .
S4 O8 Li2 131.8(2) . .
S4 O8 Li1 103.6(2) . .
Li2 O8 Li1 87.0(2) . .
C61 C60 C59 120.3(3) . .
C8 C9 C10 120.2(4) . .
C90 O9 C91 115.5(4) . .
C90 O9 Li8 119.4(3) . .
C91 O9 Li8 118.0(3) . .
C95 O10 C94 112.3(3) . .
C11 C10 C9 120.6(4) . .
C62 C61 C60 120.0(3) . .
C10 C11 C12 120.4(4) . .
C61 C62 C63 120.3(3) . .
C11 C12 C13 119.4(4) . .
S3 C45 P3 121.40(19) . .
S3 C45 Li6 107.2(2) . .
P3 C45 Li6 99.0(2) . .
S3 C45 Li5 87.5(2) . .
P3 C45 Li5 150.4(2) . .
Li6 C45 Li5 75.8(2) . .
C8 C13 C12 120.8(4) . .
C51 C46 C47 118.4(3) . .
C51 C46 P3 121.2(3) . .
C47 C46 P3 120.1(3) . .
C15 C14 C19 120.9(3) . .
C15 C14 S1 117.9(3) . .
C19 C14 S1 121.1(3) . .
C50 C51 C46 121.0(3) . .
C14 C15 C16 119.8(4) . .
C49 C50 C51 119.8(4) . .
C17 C16 C15 119.5(4) . .
C48 C49 C50 119.9(4) . .
C16 C17 C18 120.6(4) . .
C49 C48 C47 120.6(4) . .
C17 C18 C19 120.3(4) . .
C48 C47 C46 120.3(3) . .
C14 C19 C18 118.9(4) . .
S2 C23 P2 125.17(19) . .
S2 C23 Li3 88.3(2) . .
P2 C23 Li3 146.5(2) . .
S2 C23 Li4 105.3(2) . .
P2 C23 Li4 95.9(2) . .
Li3 C23 Li4 74.5(2) . .
C25 C24 C29 118.8(3) . .
C25 C24 P2 120.9(3) . .
C29 C24 P2 120.1(3) . .
C24 C25 C26 120.9(3) . .
C27 C26 C25 119.6(4) . .
C28 C27 C26 120.2(3) . .
C27 C28 C29 120.4(3) . .
C28 C29 C24 120.1(4) . .
C35 C30 C31 117.5(3) . .
C35 C30 P2 121.1(3) . .
C31 C30 P2 121.2(3) . .
C35 C30 Li4 102.8(2) . .
C31 C30 Li4 84.8(2) . .
P2 C30 Li4 78.52(16) . .
C32 C31 C30 121.2(4) . .
C33 C32 C31 120.2(4) . .
C32 C33 C34 119.9(4) . .
C33 C34 C35 120.0(4) . .
C34 C35 C30 121.1(3) . .
C41 C36 C37 120.2(3) . .
C41 C36 S2 121.3(3) . .
C37 C36 S2 118.2(3) . .
C39 C38 C37 120.2(3) . .
C38 C37 C36 119.8(3) . .
C38 C39 C40 120.0(3) . .
C39 C40 C41 120.8(4) . .
C36 C41 C40 119.0(3) . .
C69 C70 C71 119.8(3) . .
C70 C69 C68 121.1(3) . .
C69 C68 C73 118.1(3) . .
C69 C68 P4 120.3(3) . .
C73 C68 P4 121.4(3) . .
S4 C67 P4 117.66(18) . .
S4 C67 Li7 84.5(2) . .
P4 C67 Li7 152.7(2) . .
S4 C67 Li8 110.4(2) . .
P4 C67 Li8 108.7(2) . .
Li7 C67 Li8 74.4(2) . .
C75 C74 C79 118.4(3) . .
C75 C74 P4 122.7(3) . .
C79 C74 P4 118.9(3) . .
C72 C73 C68 120.9(3) . .
C71 C72 C73 120.4(3) . .
C72 C71 C70 119.8(3) . .
C79 C78 C77 120.5(3) . .
C76 C77 C78 118.9(3) . .
C77 C76 C75 120.9(3) . .
C74 C75 C76 120.6(3) . .
C78 C79 C74 120.7(3) . .
C81 C80 C85 120.8(3) . .
C81 C80 S4 122.1(3) . .
C85 C80 S4 117.1(3) . .
C80 C81 C82 119.3(3) . .
C83 C82 C81 119.9(3) . .
C82 C83 C84 120.9(3) . .
C80 C85 C84 119.7(3) . .
C83 C84 C85 119.4(3) . .
C62 C63 C58 119.5(3) . .
C92B C91 O9 122.4(7) . .
C92A C91 O9 119.1(4) . .
O9 C90 C89 113.2(4) . .
O10 C95 C96 108.4(3) . .
O10 C94 C93 108.8(3) . .
O1A_1 C2A_1 C1A_1 141(5) . .
C1B_1 C2B_1 O1B_1 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.490(2) .
S1 O2 1.499(2) .
S1 C1 1.601(3) .
S1 C14 1.788(3) .
S1 Li1 2.677(6) .
S1 Li3 2.826(6) .
S1 Li2 3.035(6) .
P1 N1 1.583(3) .
P1 C1 1.714(3) .
P1 C8 1.827(3) .
P1 C2 1.831(3) .
P1 Li3 2.812(6) .
P1 Li2 3.065(5) .
Si1 N1 1.700(3) .
Si1 C20 1.868(3) .
Si1 C22 1.870(4) .
Si1 C21 1.870(3) .
Si1 Li3 3.163(6) .
O1 Li8 1.898(6) .
O1 Li1 2.050(6) .
N1 Li3 1.982(6) .
Li1 N4 2.026(6) .
Li1 O8 2.029(6) .
Li1 C1 2.337(6) .
Li1 Li2 2.698(8) .
Li1 S4 2.792(6) .
Li1 P4 2.849(6) .
Li1 Li8 3.101(8) .
Li1 Si4 3.145(6) .
C1 Li2 2.200(6) .
C52 C57 1.386(4) .
C52 C53 1.396(4) .
C52 P3 1.827(3) .
P2 N2 1.582(3) .
P2 C23 1.707(3) .
P2 C24 1.821(3) .
P2 C30 1.830(3) .
P2 Li5 2.867(5) .
P2 Li4 2.938(6) .
Si2 N2 1.698(3) .
Si2 C42 1.855(4) .
Si2 C44 1.857(4) .
Si2 C43 1.873(4) .
Si2 Li5 3.148(5) .
O2 Li4 1.885(6) .
O2 Li3 1.976(6) .
N2 Li5 2.008(6) .
Li2 O3 1.862(6) .
Li2 O8 1.889(6) .
Li2 C3 2.701(6) .
Li2 Li3 3.090(8) .
C2 C7 1.387(5) .
C2 C3 1.398(4) .
S2 O3 1.488(2) .
S2 O4 1.497(2) .
S2 C23 1.605(3) .
S2 C36 1.782(3) .
S2 Li3 2.650(6) .
S2 Li5 2.897(6) .
C53 C54 1.376(4) .
S3 O6 1.490(2) .
S3 O5 1.492(2) .
S3 C45 1.611(3) .
S3 C58 1.792(3) .
S3 Li5 2.662(6) .
S3 Li7 2.848(5) .
P3 N3 1.590(3) .
P3 C45 1.716(3) .
P3 C46 1.833(3) .
P3 Li7 2.838(6) .
P3 Li6 2.977(6) .
Si3 N3 1.701(3) .
Si3 C64 1.870(4) .
Si3 C66 1.873(3) .
Si3 C65 1.874(3) .
O3 Li3 2.167(6) .
N3 Li7 2.009(6) .
Li3 C23 2.158(6) .
Li3 Li4 2.650(8) .
C3 C4 1.384(5) .
C54 C55 1.382(5) .
Li4 O5 1.827(6) .
Li4 C23 2.222(6) .
Li4 C30 2.691(6) .
Li4 Li5 3.052(8) .
S4 O7 1.495(2) .
S4 O8 1.501(2) .
S4 C67 1.615(3) .
S4 C80 1.791(3) .
S4 Li7 2.611(5) .
P4 N4 1.593(3) .
P4 C67 1.720(3) .
P4 C68 1.822(3) .
P4 C74 1.830(3) .
Si4 N4 1.691(3) .
Si4 C87 1.874(4) .
Si4 C88 1.876(4) .
Si4 C86 1.879(4) .
O4 Li6 1.932(6) .
O4 Li5 2.027(6) .
C4 C5 1.385(5) .
C57 C56 1.385(4) .
C56 C55 1.377(5) .
C5 C6 1.383(5) .
Li5 O5 2.149(6) .
Li5 C45 2.191(6) .
Li5 Li6 2.684(8) .
C6 C7 1.387(5) .
O6 Li8 1.970(6) .
O6 Li7 1.985(6) .
Li6 O7 1.837(6) .
Li6 C45 2.180(6) .
Li6 Li7 3.129(8) .
C58 C59 1.376(4) .
C58 C63 1.384(4) .
O7 Li7 2.090(6) .
Li7 C67 2.211(6) .
Li7 Li8 2.778(8) .
C59 C60 1.387(5) .
C8 C9 1.385(5) .
C8 C13 1.389(5) .
Li8 O9 2.021(6) .
Li8 C67 2.377(6) .
C60 C61 1.380(5) .
C9 C10 1.387(5) .
O9 C90 1.427(5) .
O9 C91 1.440(5) .
O10 C95 1.416(4) .
O10 C94 1.426(4) .
C10 C11 1.362(5) .
C61 C62 1.370(5) .
C11 C12 1.377(5) .
C62 C63 1.380(5) .
C12 C13 1.390(5) .
C46 C51 1.393(5) .
C46 C47 1.394(4) .
C14 C15 1.379(5) .
C14 C19 1.386(5) .
C51 C50 1.385(5) .
C15 C16 1.388(5) .
C50 C49 1.381(5) .
C16 C17 1.378(6) .
C49 C48 1.375(5) .
C17 C18 1.379(5) .
C48 C47 1.387(5) .
C18 C19 1.387(5) .
C24 C25 1.379(5) .
C24 C29 1.397(5) .
C25 C26 1.390(5) .
C26 C27 1.379(5) .
C27 C28 1.372(5) .
C28 C29 1.382(5) .
C30 C35 1.398(5) .
C30 C31 1.398(5) .
C31 C32 1.389(5) .
C32 C33 1.376(5) .
C33 C34 1.382(5) .
C34 C35 1.392(5) .
C36 C41 1.383(4) .
C36 C37 1.393(4) .
C38 C39 1.377(5) .
C38 C37 1.380(5) .
C39 C40 1.377(5) .
C40 C41 1.387(5) .
C70 C69 1.390(5) .
C70 C71 1.391(5) .
C69 C68 1.393(5) .
C68 C73 1.401(5) .
C74 C75 1.383(4) .
C74 C79 1.398(5) .
C73 C72 1.385(5) .
C72 C71 1.378(5) .
C78 C79 1.384(5) .
C78 C77 1.387(5) .
C77 C76 1.376(5) .
C76 C75 1.388(5) .
C80 C81 1.385(4) .
C80 C85 1.387(4) .
C81 C82 1.388(5) .
C82 C83 1.381(5) .
C83 C84 1.383(5) .
C85 C84 1.387(5) .
C91 C92B 1.197(12) .
C91 C92A 1.419(7) .
C90 C89 1.505(6) .
C93 C94 1.496(5) .
C96 C95 1.498(5) .
O1A_1 C2A_1 1.41(14) .
C1A_1 C2A_1 1.51(2) .
O1B_1 C2B_1 1.45(7) .
C2B_1 C1B_1 1.34(3) .
