#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:53:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178586 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/97/4069701.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_4069701
loop_
_publ_author_name
'Chen, Jun-Hui'
'Guo, Jiayi'
'Li, Yongxin'
'So, Cheuk-Wai'
_publ_section_title
;
 Synthesis and Structure of [Li2C(PPh2═NSiMe3)(PPh2═S)]: A
 Geminal Dianionic Ligand
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4617
_journal_paper_doi               10.1021/om900364j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C60 H66 Li4 N2 O P4 S2 Si2, C3 H7'
_chemical_formula_sum            'C63 H73 Li4 N2 O P4 S2 Si2'
_chemical_formula_weight         1146.17
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.819(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.092(2)
_cell_length_b                   12.5386(5)
_cell_length_c                   27.4618(14)
_cell_measurement_reflns_used    2582
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.17
_cell_measurement_theta_min      2.21
_cell_volume                     12842.5(11)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1220
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43672
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         11367
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1329P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                5873
_reflns_number_total             11367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900364j_si_001.cif
_cod_data_source_block           scw9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4069701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1198(5) 0.0869(11) 0.1720(5) 0.032(4) Uani 0.60(3) 1 d PDU A 1
C2 C 0.1291(6) -0.0162(12) 0.1632(8) 0.055(5) Uani 0.60(3) 1 d PDU A 1
H2 H 0.1192 -0.0438 0.1277 0.065 Uiso 0.60(3) 1 calc PR A 1
C3 C 0.1521(6) -0.0784(14) 0.2040(9) 0.070(6) Uani 0.60(3) 1 d PDU A 1
H3 H 0.1576 -0.1486 0.1969 0.084 Uiso 0.60(3) 1 calc PR A 1
C4 C 0.1669(6) -0.0392(18) 0.2549(8) 0.084(6) Uani 0.60(3) 1 d PDU A 1
H4 H 0.1830 -0.0824 0.2832 0.101 Uiso 0.60(3) 1 calc PR A 1
C5 C 0.1589(5) 0.064(2) 0.2661(6) 0.082(6) Uani 0.60(3) 1 d PDU A 1
H5 H 0.1696 0.0911 0.3016 0.098 Uiso 0.60(3) 1 calc PR A 1
C6 C 0.1349(5) 0.1246(16) 0.2241(4) 0.049(4) Uani 0.60(3) 1 d PDU A 1
H6 H 0.1287 0.1939 0.2314 0.059 Uiso 0.60(3) 1 calc PR A 1
C1A C 0.1195(8) 0.0716(16) 0.1643(7) 0.042(7) Uani 0.40(3) 1 d PDU A 2
C2A C 0.1276(8) -0.0263(14) 0.1482(10) 0.039(6) Uani 0.40(3) 1 d PDU A 2
H2A H 0.1203 -0.0395 0.1110 0.047 Uiso 0.40(3) 1 calc PR A 2
C3A C 0.1458(9) -0.1044(19) 0.1842(12) 0.063(7) Uani 0.40(3) 1 d PDU A 2
H3A H 0.1513 -0.1706 0.1726 0.075 Uiso 0.40(3) 1 calc PR A 2
C4A C 0.1559(8) -0.084(2) 0.2377(11) 0.070(8) Uani 0.40(3) 1 d PDU A 2
H4A H 0.1677 -0.1389 0.2629 0.084 Uiso 0.40(3) 1 calc PR A 2
C5A C 0.1496(7) 0.013(2) 0.2567(8) 0.062(7) Uani 0.40(3) 1 d PDU A 2
H5A H 0.1582 0.0278 0.2940 0.074 Uiso 0.40(3) 1 calc PR A 2
C6A C 0.1302(9) 0.088(2) 0.2185(7) 0.057(7) Uani 0.40(3) 1 d PDU A 2
H6A H 0.1240 0.1537 0.2300 0.068 Uiso 0.40(3) 1 calc PR A 2
C7 C 0.06689(13) 0.2479(4) 0.1389(2) 0.0289(12) Uani 1 1 d . A .
C8 C 0.05076(15) 0.2007(5) 0.1694(2) 0.0403(15) Uani 1 1 d . . .
H8 H 0.0559 0.1285 0.1805 0.048 Uiso 1 1 calc R . .
C9 C 0.02738(16) 0.2586(5) 0.1836(2) 0.0464(16) Uani 1 1 d . . .
H9 H 0.0174 0.2270 0.2057 0.056 Uiso 1 1 calc R . .
C10 C 0.01856(16) 0.3627(5) 0.1657(2) 0.0462(16) Uani 1 1 d . . .
H10 H 0.0023 0.4022 0.1750 0.055 Uiso 1 1 calc R . .
C11 C 0.03330(15) 0.4082(5) 0.1346(2) 0.0444(16) Uani 1 1 d . . .
H11 H 0.0268 0.4787 0.1215 0.053 Uiso 1 1 calc R . .
C12 C 0.05772(14) 0.3520(4) 0.1222(2) 0.0351(14) Uani 1 1 d . . .
H12 H 0.0685 0.3857 0.1016 0.042 Uiso 1 1 calc R . .
C13 C 0.12152(13) 0.2447(4) 0.0934(2) 0.0262(12) Uani 1 1 d . A .
C14 C 0.19751(14) 0.2611(5) 0.1695(2) 0.0374(14) Uani 1 1 d . A .
C15 C 0.20146(16) 0.1559(5) 0.1597(2) 0.0470(16) Uani 1 1 d . . .
H15 H 0.1817 0.1191 0.1332 0.056 Uiso 1 1 calc R . .
C16 C 0.23340(18) 0.1013(6) 0.1872(3) 0.068(2) Uani 1 1 d . . .
H16 H 0.2356 0.0282 0.1799 0.081 Uiso 1 1 calc R . .
C17 C 0.26172(18) 0.1555(8) 0.2250(3) 0.069(2) Uani 1 1 d . . .
H17 H 0.2841 0.1205 0.2434 0.082 Uiso 1 1 calc R . .
C18 C 0.25785(17) 0.2603(8) 0.2363(3) 0.077(3) Uani 1 1 d . . .
H18 H 0.2774 0.2961 0.2636 0.092 Uiso 1 1 calc R . .
C19 C 0.22642(17) 0.3137(6) 0.2090(3) 0.064(2) Uani 1 1 d . . .
H19 H 0.2243 0.3865 0.2169 0.077 Uiso 1 1 calc R . .
C20 C 0.14801(14) 0.4233(4) 0.1705(2) 0.0320(13) Uani 1 1 d . A .
C21 C 0.13120(16) 0.5201(5) 0.1509(2) 0.0445(16) Uani 1 1 d . . .
H21 H 0.1255 0.5389 0.1147 0.053 Uiso 1 1 calc R . .
C22 C 0.12252(17) 0.5904(5) 0.1828(3) 0.0529(18) Uani 1 1 d . . .
H22 H 0.1116 0.6570 0.1687 0.064 Uiso 1 1 calc R . .
C23 C 0.12976(18) 0.5633(6) 0.2349(3) 0.0552(18) Uani 1 1 d . . .
H23 H 0.1235 0.6099 0.2568 0.066 Uiso 1 1 calc R . .
C24 C 0.14610(19) 0.4684(6) 0.2544(3) 0.0568(19) Uani 1 1 d . . .
H24 H 0.1511 0.4496 0.2904 0.068 Uiso 1 1 calc R . .
C25 C 0.15562(16) 0.3991(5) 0.2241(2) 0.0496(17) Uani 1 1 d . . .
H25 H 0.1674 0.3342 0.2394 0.059 Uiso 1 1 calc R . .
C26 C 0.22465(18) 0.4232(6) 0.0575(4) 0.079(3) Uani 1 1 d . A .
H26A H 0.2395 0.3756 0.0867 0.118 Uiso 1 1 calc R . .
H26B H 0.2398 0.4783 0.0523 0.118 Uiso 1 1 calc R . .
H26C H 0.2128 0.3819 0.0244 0.118 Uiso 1 1 calc R . .
C27 C 0.2138(2) 0.5694(7) 0.1379(3) 0.098(3) Uani 1 1 d . A .
H27A H 0.1964 0.5968 0.1506 0.147 Uiso 1 1 calc R . .
H27B H 0.2261 0.6294 0.1299 0.147 Uiso 1 1 calc R . .
H27C H 0.2314 0.5246 0.1657 0.147 Uiso 1 1 calc R . .
C28 C 0.16380(18) 0.5824(5) 0.0206(3) 0.0553(18) Uani 1 1 d . A .
H28A H 0.1521 0.5432 -0.0132 0.083 Uiso 1 1 calc R . .
H28B H 0.1800 0.6360 0.0170 0.083 Uiso 1 1 calc R . .
H28C H 0.1456 0.6178 0.0292 0.083 Uiso 1 1 calc R . .
C29 C 0.06033(13) 0.4402(4) -0.1244(2) 0.0277(12) Uani 1 1 d . A .
C30 C 0.07367(15) 0.5416(4) -0.1048(2) 0.0377(14) Uani 1 1 d . . .
H30 H 0.0772 0.5612 -0.0695 0.045 Uiso 1 1 calc R . .
C31 C 0.08176(17) 0.6136(5) -0.1363(3) 0.0500(17) Uani 1 1 d . . .
H31 H 0.0914 0.6816 -0.1222 0.060 Uiso 1 1 calc R . .
C32 C 0.07599(17) 0.5874(5) -0.1876(3) 0.0505(17) Uani 1 1 d . . .
H32 H 0.0813 0.6375 -0.2092 0.061 Uiso 1 1 calc R . .
C33 C 0.06258(17) 0.4895(5) -0.2079(2) 0.0490(17) Uani 1 1 d . . .
H33 H 0.0582 0.4724 -0.2438 0.059 Uiso 1 1 calc R . .
C34 C 0.05534(14) 0.4148(4) -0.1765(2) 0.0331(13) Uani 1 1 d . . .
H34 H 0.0469 0.3460 -0.1906 0.040 Uiso 1 1 calc R . .
C35 C 0.01523(13) 0.2657(4) -0.1201(2) 0.0260(12) Uani 1 1 d . A .
C36 C 0.01146(14) 0.1630(4) -0.1023(2) 0.0315(13) Uani 1 1 d . . .
H36 H 0.0309 0.1317 -0.0730 0.038 Uiso 1 1 calc R . .
C37 C -0.02012(16) 0.1078(5) -0.1270(3) 0.0430(15) Uani 1 1 d . . .
H37 H -0.0224 0.0386 -0.1147 0.052 Uiso 1 1 calc R . .
C38 C -0.04867(15) 0.1529(5) -0.1700(2) 0.0419(15) Uani 1 1 d . . .
H38 H -0.0708 0.1158 -0.1864 0.050 Uiso 1 1 calc R . .
C39 C -0.04476(14) 0.2503(4) -0.1884(2) 0.0359(14) Uani 1 1 d . . .
H39 H -0.0639 0.2794 -0.2189 0.043 Uiso 1 1 calc R . .
C40 C -0.01309(13) 0.3088(4) -0.1633(2) 0.0312(13) Uani 1 1 d . . .
H40 H -0.0111 0.3779 -0.1760 0.037 Uiso 1 1 calc R . .
C41 C 0.09293(13) 0.2689(4) -0.0444(2) 0.0265(12) Uani 1 1 d . A .
C42 C 0.14257(13) 0.2539(5) -0.0965(2) 0.0324(13) Uani 1 1 d . A .
C43 C 0.14883(15) 0.3610(5) -0.0877(2) 0.0406(15) Uani 1 1 d . . .
H43 H 0.1372 0.3989 -0.0695 0.049 Uiso 1 1 calc R . .
C44 C 0.17152(17) 0.4156(5) -0.1045(3) 0.0510(17) Uani 1 1 d . . .
H44 H 0.1752 0.4900 -0.0978 0.061 Uiso 1 1 calc R . .
C45 C 0.18845(17) 0.3636(6) -0.1303(3) 0.0571(19) Uani 1 1 d . . .
H45 H 0.2040 0.4012 -0.1419 0.068 Uiso 1 1 calc R . .
C46 C 0.1831(2) 0.2579(6) -0.1396(3) 0.074(2) Uani 1 1 d . . .
H46 H 0.1955 0.2210 -0.1569 0.088 Uiso 1 1 calc R . .
C47 C 0.15935(19) 0.2014(6) -0.1239(3) 0.067(2) Uani 1 1 d . . .
H47 H 0.1549 0.1278 -0.1322 0.080 Uiso 1 1 calc R . .
C48 C 0.08891(13) 0.0894(4) -0.1165(2) 0.0273(12) Uani 1 1 d . A .
C49 C 0.07957(15) -0.0052(4) -0.0993(2) 0.0351(14) Uani 1 1 d . . .
H49 H 0.0887 -0.0200 -0.0619 0.042 Uiso 1 1 calc R . .
C50 C 0.05722(18) -0.0780(5) -0.1355(3) 0.0501(17) Uani 1 1 d . . .
H50 H 0.0507 -0.1418 -0.1232 0.060 Uiso 1 1 calc R . .
C51 C 0.0446(2) -0.0577(6) -0.1893(3) 0.082(3) Uani 1 1 d . . .
H51 H 0.0295 -0.1083 -0.2144 0.098 Uiso 1 1 calc R . .
C52 C 0.0534(3) 0.0346(7) -0.2069(3) 0.097(3) Uani 1 1 d . . .
H52 H 0.0444 0.0479 -0.2443 0.116 Uiso 1 1 calc R . .
C53 C 0.0755(2) 0.1097(6) -0.1707(3) 0.062(2) Uani 1 1 d . . .
H53 H 0.0812 0.1744 -0.1833 0.074 Uiso 1 1 calc R . .
C54 C 0.21946(16) 0.0915(6) 0.0306(3) 0.066(2) Uani 1 1 d . A .
H54A H 0.2207 0.1475 0.0066 0.099 Uiso 1 1 calc R . .
H54B H 0.2380 0.0381 0.0360 0.099 Uiso 1 1 calc R . .
H54C H 0.2233 0.1230 0.0653 0.099 Uiso 1 1 calc R . .
C55 C 0.1715(2) -0.0534(7) -0.0584(3) 0.091(3) Uani 1 1 d . A .
H55A H 0.1478 -0.0872 -0.0752 0.137 Uiso 1 1 calc R . .
H55B H 0.1901 -0.1086 -0.0465 0.137 Uiso 1 1 calc R . .
H55C H 0.1749 -0.0067 -0.0845 0.137 Uiso 1 1 calc R . .
C56 C 0.17097(19) -0.0679(5) 0.0503(3) 0.068(2) Uani 1 1 d . A .
H56A H 0.1709 -0.0279 0.0809 0.102 Uiso 1 1 calc R . .
H56B H 0.1915 -0.1168 0.0628 0.102 Uiso 1 1 calc R . .
H56C H 0.1487 -0.1088 0.0335 0.102 Uiso 1 1 calc R . .
C57 C -0.0475(3) 0.3008(18) -0.0474(7) 0.058(6) Uani 0.57(3) 1 d PDU A 1
H57A H -0.0445 0.3003 -0.0814 0.070 Uiso 0.57(3) 1 calc PR A 1
H57B H -0.0479 0.3757 -0.0361 0.070 Uiso 0.57(3) 1 calc PR A 1
C58 C -0.0798(3) 0.2455(18) -0.0535(7) 0.063(5) Uani 0.57(3) 1 d PDU A 1
H58A H -0.0861 0.1912 -0.0822 0.076 Uiso 0.57(3) 1 calc PR A 1
H58B H -0.0999 0.2964 -0.0632 0.076 Uiso 0.57(3) 1 calc PR A 1
C59 C -0.0727(3) 0.1942(16) -0.0018(7) 0.048(5) Uani 0.57(3) 1 d PDU A 1
H59A H -0.0777 0.1168 -0.0067 0.057 Uiso 0.57(3) 1 calc PR A 1
H59B H -0.0879 0.2260 0.0144 0.057 Uiso 0.57(3) 1 calc PR A 1
C60 C -0.0323(3) 0.214(2) 0.0346(6) 0.053(6) Uani 0.57(3) 1 d PDU A 1
H60A H -0.0289 0.2737 0.0599 0.064 Uiso 0.57(3) 1 calc PR A 1
H60B H -0.0204 0.1493 0.0549 0.064 Uiso 0.57(3) 1 calc PR A 1
O1 O -0.0193(3) 0.241(3) -0.0063(12) 0.046(8) Uani 0.57(3) 1 d PDU A 1
C57A C -0.0470(3) 0.3094(17) -0.0451(8) 0.053(8) Uani 0.43(3) 1 d PDU A 2
H57C H -0.0493 0.2745 -0.0787 0.064 Uiso 0.43(3) 1 calc PR A 2
H57D H -0.0426 0.3865 -0.0473 0.064 Uiso 0.43(3) 1 calc PR A 2
C58A C -0.0793(4) 0.2926(17) -0.0363(9) 0.043(5) Uani 0.43(3) 1 d PDU A 2
H58C H -0.0981 0.2585 -0.0682 0.051 Uiso 0.43(3) 1 calc PR A 2
H58D H -0.0886 0.3619 -0.0302 0.051 Uiso 0.43(3) 1 calc PR A 2
C59A C -0.0701(6) 0.224(2) 0.0109(11) 0.066(7) Uani 0.43(3) 1 d PDU A 2
H59C H -0.0881 0.1664 0.0034 0.079 Uiso 0.43(3) 1 calc PR A 2
H59D H -0.0691 0.2657 0.0420 0.079 Uiso 0.43(3) 1 calc PR A 2
C60A C -0.0329(4) 0.1758(17) 0.0227(10) 0.049(7) Uani 0.43(3) 1 d PDU A 2
H60C H -0.0184 0.1655 0.0616 0.059 Uiso 0.43(3) 1 calc PR A 2
H60D H -0.0349 0.1074 0.0036 0.059 Uiso 0.43(3) 1 calc PR A 2
O1A O -0.0184(3) 0.262(4) 0.0006(15) 0.035(7) Uani 0.43(3) 1 d PDU A 2
C61 C 0.2175(2) 0.6872(7) 0.8763(4) 0.110(4) Uani 1 1 d DU . .
H61A H 0.2194 0.6115 0.8858 0.165 Uiso 1 1 calc R . .
H61B H 0.2260 0.6983 0.8482 0.165 Uiso 1 1 calc R . .
H61C H 0.1924 0.7100 0.8630 0.165 Uiso 1 1 calc R . .
C62 C 0.2404(3) 0.7529(7) 0.9259(5) 0.155(5) Uani 1 1 d DU . .
H62A H 0.2658 0.7492 0.9314 0.186 Uiso 1 1 calc R . .
H62B H 0.2328 0.8284 0.9195 0.186 Uiso 1 1 calc R . .
C63 C 0.2377(3) 0.7153(8) 0.9753(5) 0.174(7) Uani 1 1 d DU . .
H63A H 0.2450 0.6395 0.9818 0.209 Uiso 1 1 calc R . .
H63B H 0.2125 0.7205 0.9705 0.209 Uiso 1 1 calc R . .
N1 N 0.16093(11) 0.3916(3) 0.07783(17) 0.0325(11) Uani 1 1 d . A .
N2 N 0.14264(11) 0.1245(3) -0.01237(17) 0.0296(10) Uani 1 1 d . A .
P1 P 0.09547(3) 0.17326(11) 0.11460(6) 0.0268(3) Uani 1 1 d D . .
P2 P 0.15556(4) 0.32977(11) 0.12559(6) 0.0288(4) Uani 1 1 d . . .
P3 P 0.05593(3) 0.34138(10) -0.07873(5) 0.0236(3) Uani 1 1 d . . .
P4 P 0.11619(3) 0.18537(11) -0.06611(5) 0.0260(3) Uani 1 1 d . . .
S1 S 0.05996(4) 0.08635(11) 0.05196(6) 0.0342(4) Uani 1 1 d . A .
S2 S 0.04244(4) 0.42245(11) -0.02519(5) 0.0296(3) Uani 1 1 d . A .
Si1 Si 0.18983(5) 0.48798(14) 0.07529(7) 0.0424(5) Uani 1 1 d . . .
Si2 Si 0.17451(4) 0.02678(14) 0.00039(7) 0.0454(5) Uani 1 1 d . . .
Li1 Li 0.1035(2) 0.1482(7) 0.0191(4) 0.032(2) Uani 1 1 d . A .
Li3 Li 0.1041(2) 0.3646(7) 0.0283(4) 0.032(2) Uani 1 1 d . A .
Li2 Li 0.0291(3) 0.2553(8) 0.0089(4) 0.052(3) Uani 1 1 d D . .
Li4 Li 0.1554(3) 0.2571(9) 0.0331(4) 0.053(3) Uani 1 1 d . A .
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'
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'
O O 0.0106 0.0060 '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_3
C6 C1 C2 117.4(10) .
C6 C1 P1 122.4(9) .
C2 C1 P1 119.2(10) .
C3 C2 C1 122.0(14) .
C4 C3 C2 119.6(15) .
C3 C4 C5 121.0(12) .
C6 C5 C4 118.4(14) .
C1 C6 C5 121.6(13) .
C6A C1A C2A 117.8(13) .
C6A C1A P1 121.8(12) .
C2A C1A P1 120.4(12) .
C3A C2A C1A 122.1(17) .
C2A C3A C4A 118.0(18) .
C3A C4A C5A 122.8(16) .
C6A C5A C4A 116.8(17) .
C1A C6A C5A 122.3(17) .
C12 C7 C8 117.9(5) .
C12 C7 P1 119.1(4) .
C8 C7 P1 122.6(4) .
C9 C8 C7 120.4(6) .
C8 C9 C10 120.1(6) .
C11 C10 C9 119.8(6) .
C10 C11 C12 120.2(6) .
C11 C12 C7 121.6(5) .
P1 C13 P2 131.7(3) .
P1 C13 Li3 127.4(4) .
P2 C13 Li3 84.8(3) .
P1 C13 Li1 90.8(3) .
P2 C13 Li1 135.4(4) .
Li3 C13 Li1 76.0(4) .
P1 C13 Li4 148.4(4) .
P2 C13 Li4 75.3(3) .
Li3 C13 Li4 61.3(4) .
Li1 C13 Li4 60.2(3) .
C15 C14 C19 118.4(6) .
C15 C14 P2 118.4(4) .
C19 C14 P2 122.9(5) .
C14 C15 C16 122.1(6) .
C17 C16 C15 118.4(7) .
C16 C17 C18 120.2(6) .
C19 C18 C17 121.1(7) .
C18 C19 C14 119.7(7) .
C21 C20 C25 116.9(6) .
C21 C20 P2 119.9(4) .
C25 C20 P2 123.0(5) .
C20 C21 C22 121.8(6) .
C23 C22 C21 119.9(6) .
C24 C23 C22 118.8(6) .
C23 C24 C25 122.3(6) .
C24 C25 C20 120.4(6) .
C34 C29 C30 118.0(5) .
C34 C29 P3 122.4(4) .
C30 C29 P3 119.1(4) .
C31 C30 C29 120.6(6) .
C32 C31 C30 120.3(6) .
C33 C32 C31 120.2(6) .
C32 C33 C34 120.6(6) .
C33 C34 C29 120.4(5) .
C40 C35 C36 118.8(5) .
C40 C35 P3 123.3(4) .
C36 C35 P3 117.4(4) .
C37 C36 C35 120.6(5) .
C36 C37 C38 120.1(6) .
C39 C38 C37 119.6(5) .
C38 C39 C40 121.3(5) .
C35 C40 C39 119.6(5) .
P3 C41 P4 130.6(3) .
P3 C41 Li3 90.6(3) .
P4 C41 Li3 136.4(3) .
P3 C41 Li1 130.2(4) .
P4 C41 Li1 84.3(3) .
Li3 C41 Li1 76.2(4) .
P3 C41 Li4 148.6(4) .
P4 C41 Li4 74.8(3) .
Li3 C41 Li4 61.6(3) .
Li1 C41 Li4 60.5(4) .
C43 C42 C47 117.6(5) .
C43 C42 P4 118.8(4) .
C47 C42 P4 123.3(5) .
C42 C43 C44 122.0(6) .
C45 C44 C43 120.2(6) .
C46 C45 C44 119.5(7) .
C45 C46 C47 121.0(6) .
C42 C47 C46 119.6(6) .
C53 C48 C49 118.9(5) .
C53 C48 P4 122.6(4) .
C49 C48 P4 118.4(4) .
C50 C49 C48 121.0(6) .
C51 C50 C49 119.6(6) .
C52 C51 C50 120.3(6) .
C51 C52 C53 120.8(7) .
C48 C53 C52 119.5(6) .
O1 C57 C58 103.9(12) .
C57 C58 C59 107.3(10) .
C58 C59 C60 105.9(9) .
O1 C60 C59 100.2(13) .
C57 O1 C60 106.9(14) .
C57 O1 Li2 124.1(9) .
C60 O1 Li2 123.0(14) .
O1A C57A C58A 105.3(12) .
C57A C58A C59A 108.3(12) .
C58A C59A C60A 106.3(13) .
O1A C60A C59A 99.5(15) .
C57A O1A C60A 109.6(16) .
C57A O1A Li2 123.7(12) .
C60A O1A Li2 119.8(16) .
C63 C62 C61 112.8(9) .
C62 C63 C63 110.1(11) 7_567
P2 N1 Si1 134.7(3) .
P2 N1 Li4 94.2(4) .
Si1 N1 Li4 117.4(4) .
P2 N1 Li3 87.5(3) .
Si1 N1 Li3 131.5(3) .
Li4 N1 Li3 71.2(4) .
P4 N2 Si2 133.4(3) .
P4 N2 Li4 94.4(4) .
Si2 N2 Li4 119.0(4) .
P4 N2 Li1 88.4(3) .
Si2 N2 Li1 130.8(3) .
Li4 N2 Li1 71.3(4) .
C13 P1 C1A 114.1(10) .
C13 P1 C1 114.8(7) .
C1A P1 C1 8.9(9) .
C13 P1 C7 117.0(2) .
C1A P1 C7 108.2(8) .
C1 P1 C7 101.0(7) .
C13 P1 S1 109.07(19) .
C1A P1 S1 103.2(8) .
C1 P1 S1 110.5(5) .
C7 P1 S1 103.84(16) .
C13 P1 Li1 52.4(2) .
C1A P1 Li1 112.5(8) .
C1 P1 Li1 120.4(6) .
C7 P1 Li1 138.2(2) .
S1 P1 Li1 58.26(19) .
N1 P2 C13 104.1(2) .
N1 P2 C20 111.1(2) .
C13 P2 C20 115.1(2) .
N1 P2 C14 110.2(2) .
C13 P2 C14 112.9(3) .
C20 P2 C14 103.6(3) .
N1 P2 Li3 55.1(3) .
C13 P2 Li3 56.0(3) .
C20 P2 Li3 106.6(3) .
C14 P2 Li3 149.6(3) .
N1 P2 Li4 49.1(3) .
C13 P2 Li4 67.5(3) .
C20 P2 Li4 157.3(3) .
C14 P2 Li4 95.1(3) .
Li3 P2 Li4 54.7(3) .
C41 P3 C29 115.2(2) .
C41 P3 C35 116.2(2) .
C29 P3 C35 104.6(2) .
C41 P3 S2 108.62(19) .
C29 P3 S2 106.97(18) .
C35 P3 S2 104.45(16) .
C41 P3 Li3 52.3(2) .
C29 P3 Li3 115.0(2) .
C35 P3 Li3 139.8(3) .
S2 P3 Li3 58.44(19) .
N2 P4 C41 103.6(2) .
N2 P4 C48 110.3(2) .
C41 P4 C48 114.8(2) .
N2 P4 C42 109.8(2) .
C41 P4 C42 113.6(3) .
C48 P4 C42 104.9(2) .
N2 P4 Li1 54.1(2) .
C41 P4 Li1 56.3(3) .
C48 P4 Li1 105.6(3) .
C42 P4 Li1 149.1(3) .
N2 P4 Li4 48.6(3) .
C41 P4 Li4 67.6(3) .
C48 P4 Li4 155.8(3) .
C42 P4 Li4 95.0(3) .
Li1 P4 Li4 54.2(3) .
P1 S1 Li1 76.5(2) .
P1 S1 Li2 89.3(3) .
Li1 S1 Li2 82.1(3) .
P3 S2 Li3 76.1(2) .
P3 S2 Li2 91.3(3) .
Li3 S2 Li2 81.9(3) .
N1 Si1 C28 107.9(3) .
N1 Si1 C26 108.8(3) .
C28 Si1 C26 108.0(4) .
N1 Si1 C27 116.8(3) .
C28 Si1 C27 107.2(4) .
C26 Si1 C27 107.9(4) .
N2 Si2 C55 116.1(3) .
N2 Si2 C54 107.9(3) .
C55 Si2 C54 108.4(4) .
N2 Si2 C56 108.4(3) .
C55 Si2 C56 107.2(4) .
C54 Si2 C56 108.5(3) .
N2 Li1 C41 73.1(3) .
N2 Li1 C13 115.5(4) .
C41 Li1 C13 103.4(4) .
N2 Li1 Li4 51.8(3) .
C41 Li1 Li4 66.9(4) .
C13 Li1 Li4 67.4(4) .
N2 Li1 S1 153.5(5) .
C41 Li1 S1 125.2(4) .
C13 Li1 S1 81.2(3) .
Li4 Li1 S1 148.5(5) .
N2 Li1 P4 37.52(19) .
C41 Li1 P4 39.4(2) .
C13 Li1 P4 127.3(4) .
Li4 Li1 P4 63.5(3) .
S1 Li1 P4 146.0(4) .
N2 Li1 Li3 101.3(4) .
C41 Li1 Li3 51.8(3) .
C13 Li1 Li3 52.0(3) .
Li4 Li1 Li3 56.7(4) .
S1 Li1 Li3 105.1(4) .
P4 Li1 Li3 84.8(3) .
N2 Li1 P1 143.1(4) .
C41 Li1 P1 127.0(4) .
C13 Li1 P1 36.87(19) .
Li4 Li1 P1 103.4(4) .
S1 Li1 P1 45.26(16) .
P4 Li1 P1 162.9(4) .
Li3 Li1 P1 78.5(3) .
N2 Li1 Li2 149.7(4) .
C41 Li1 Li2 77.4(3) .
C13 Li1 Li2 78.0(3) .
Li4 Li1 Li2 121.1(5) .
S1 Li1 Li2 49.7(2) .
P4 Li1 Li2 112.3(3) .
Li3 Li1 Li2 64.3(3) .
P1 Li1 Li2 63.6(3) .
N1 Li3 C41 114.3(4) .
N1 Li3 C13 72.7(3) .
C41 Li3 C13 103.6(4) .
N1 Li3 S2 153.8(4) .
C41 Li3 S2 81.2(3) .
C13 Li3 S2 126.1(4) .
N1 Li3 Li4 51.8(3) .
C41 Li3 Li4 66.3(4) .
C13 Li3 Li4 66.7(4) .
S2 Li3 Li4 147.5(5) .
N1 Li3 P2 37.46(18) .
C41 Li3 P2 126.6(4) .
C13 Li3 P2 39.18(19) .
S2 Li3 P2 147.1(4) .
Li4 Li3 P2 63.5(3) .
N1 Li3 Li1 100.3(4) .
C41 Li3 Li1 52.0(3) .
C13 Li3 Li1 52.0(3) .
S2 Li3 Li1 105.8(4) .
Li4 Li3 Li1 55.4(4) .
P2 Li3 Li1 84.3(3) .
N1 Li3 P3 140.8(4) .
C41 Li3 P3 37.08(18) .
C13 Li3 P3 128.8(4) .
S2 Li3 P3 45.47(15) .
Li4 Li3 P3 102.3(4) .
P2 Li3 P3 163.2(4) .
Li1 Li3 P3 79.8(3) .
N1 Li3 Li2 150.9(4) .
C41 Li3 Li2 78.3(3) .
C13 Li3 Li2 78.8(3) .
S2 Li3 Li2 49.1(2) .
Li4 Li3 Li2 121.2(4) .
P2 Li3 Li2 113.6(4) .
Li1 Li3 Li2 65.7(3) .
P3 Li3 Li2 64.7(3) .
O1 Li2 O1A 10(3) .
O1 Li2 S2 112.6(9) .
O1A Li2 S2 107.8(10) .
O1 Li2 S1 108.1(9) .
O1A Li2 S1 113.1(10) .
S2 Li2 S1 139.1(4) .
O1 Li2 Li3 160.0(12) .
O1A Li2 Li3 152.0(16) .
S2 Li2 Li3 49.0(2) .
S1 Li2 Li3 91.2(3) .
O1 Li2 Li1 149.4(15) .
O1A Li2 Li1 158.1(16) .
S2 Li2 Li1 91.8(4) .
S1 Li2 Li1 48.3(2) .
Li3 Li2 Li1 49.9(3) .
N2 Li4 N1 171.8(6) .
N2 Li4 Li1 56.9(4) .
N1 Li4 Li1 115.4(5) .
N2 Li4 Li3 115.2(5) .
N1 Li4 Li3 57.0(4) .
Li1 Li4 Li3 67.8(4) .
N2 Li4 C41 67.8(3) .
N1 Li4 C41 105.7(5) .
Li1 Li4 C41 52.6(3) .
Li3 Li4 C41 52.1(3) .
N2 Li4 C13 106.2(5) .
N1 Li4 C13 67.5(3) .
Li1 Li4 C13 52.4(3) .
Li3 Li4 C13 52.0(3) .
C41 Li4 C13 85.0(4) .
N2 Li4 P4 36.9(2) .
N1 Li4 P4 139.3(6) .
Li1 Li4 P4 62.3(3) .
Li3 Li4 P4 89.6(4) .
C41 Li4 P4 37.55(19) .
C13 Li4 P4 112.2(4) .
N2 Li4 P2 139.5(6) .
N1 Li4 P2 36.7(2) .
Li1 Li4 P2 89.6(4) .
Li3 Li4 P2 61.8(3) .
C41 Li4 P2 111.6(4) .
C13 Li4 P2 37.18(19) .
P4 Li4 P2 146.7(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.382(14) .
C1 C2 1.398(13) .
C1 P1 1.827(9) .
C2 C3 1.367(14) .
C3 C4 1.36(2) .
C4 C5 1.396(19) .
C5 C6 1.391(14) .
C1A C6A 1.381(17) .
C1A C2A 1.392(16) .
C1A P1 1.825(13) .
C2A C3A 1.369(16) .
C3A C4A 1.37(2) .
C4A C5A 1.40(2) .
C5A C6A 1.384(16) .
C7 C12 1.383(7) .
C7 C8 1.399(7) .
C7 P1 1.833(5) .
C8 C9 1.384(8) .
C9 C10 1.390(9) .
C10 C11 1.361(8) .
C11 C12 1.381(8) .
C13 P1 1.677(5) .
C13 P2 1.685(5) .
C13 Li3 2.211(10) .
C13 Li1 2.213(10) .
C13 Li4 2.577(12) .
C14 C15 1.369(8) .
C14 C19 1.394(8) .
C14 P2 1.849(5) .
C15 C16 1.389(8) .
C16 C17 1.371(11) .
C17 C18 1.375(11) .
C18 C19 1.366(10) .
C20 C21 1.389(8) .
C20 C25 1.403(8) .
C20 P2 1.821(6) .
C21 C22 1.391(8) .
C22 C23 1.375(9) .
C23 C24 1.360(9) .
C24 C25 1.369(9) .
C26 Si1 1.879(7) .
C27 Si1 1.883(7) .
C28 Si1 1.858(7) .
C29 C34 1.393(7) .
C29 C30 1.400(7) .
C29 P3 1.826(5) .
C30 C31 1.385(8) .
C31 C32 1.367(9) .
C32 C33 1.365(9) .
C33 C34 1.388(8) .
C35 C40 1.377(7) .
C35 C36 1.408(7) .
C35 P3 1.842(5) .
C36 C37 1.373(7) .
C37 C38 1.388(8) .
C38 C39 1.357(8) .
C39 C40 1.397(7) .
C41 P3 1.680(5) .
C41 P4 1.687(5) .
C41 Li3 2.206(10) .
C41 Li1 2.210(10) .
C41 Li4 2.560(12) .
C42 C43 1.369(8) .
C42 C47 1.383(8) .
C42 P4 1.835(5) .
C43 C44 1.383(8) .
C44 C45 1.352(9) .
C45 C46 1.351(9) .
C46 C47 1.410(9) .
C48 C53 1.377(8) .
C48 C49 1.389(7) .
C48 P4 1.821(5) .
C49 C50 1.378(8) .
C50 C51 1.367(9) .
C51 C52 1.362(10) .
C52 C53 1.394(9) .
C54 Si2 1.863(7) .
C55 Si2 1.862(8) .
C56 Si2 1.865(7) .
C57 O1 1.439(11) .
C57 C58 1.442(14) .
C58 C59 1.474(13) .
C59 C60 1.557(15) .
C60 O1 1.47(2) .
O1 Li2 1.861(13) .
C57A O1A 1.439(14) .
C57A C58A 1.461(15) .
C58A C59A 1.469(15) .
C59A C60A 1.543(18) .
C60A O1A 1.48(2) .
O1A Li2 1.868(15) .
C61 C62 1.531(8) .
C62 C63 1.485(9) .
C63 C63 1.57(2) 7_567
N1 P2 1.617(4) .
N1 Si1 1.716(4) .
N1 Li4 2.043(11) .
N1 Li3 2.179(9) .
N2 P4 1.611(4) .
N2 Si2 1.719(4) .
N2 Li4 2.011(11) .
N2 Li1 2.141(10) .
P1 S1 2.0416(19) .
P1 Li1 2.795(9) .
P2 Li3 2.656(8) .
P2 Li4 2.697(10) .
P3 S2 2.0461(19) .
P3 Li3 2.786(9) .
P4 Li1 2.644(9) .
P4 Li4 2.672(10) .
S1 Li1 2.445(9) .
S1 Li2 2.498(9) .
S2 Li3 2.446(8) .
S2 Li2 2.450(10) .
Li1 Li4 2.423(14) .
Li1 Li3 2.724(13) .
Li1 Li2 3.245(13) .
Li3 Li4 2.459(14) .
Li3 Li2 3.208(14) .
