# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H100 Li6 N2 O6 S6 Si4'
_chemical_formula_weight         1219.72

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.2887(4)
_cell_length_b                   12.5105(5)
_cell_length_c                   24.5874(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.663(4)
_cell_angle_gamma                90.00
_cell_volume                     3441.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4611
_cell_measurement_theta_min      2.8099
_cell_measurement_theta_max      30.0371

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8987
_exptl_absorpt_correction_T_max  0.8987
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26155
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6750
_reflns_number_gt                3814
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6750
_refine_ls_number_parameters     396
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_restrained_S_all      0.829
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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
Li1 Li 0.8061(4) 0.4690(4) -0.0584(2) 0.0303(12) Uani 1 1 d . . .
Li2 Li 0.8731(5) 0.3642(4) 0.0420(2) 0.0344(13) Uani 1 1 d . . .
Li3 Li 1.1101(4) 0.3291(4) 0.0197(2) 0.0310(12) Uani 1 1 d . . .
Si1 Si 1.04044(7) 0.42704(6) -0.08691(3) 0.01926(19) Uani 1 1 d . . .
Si2 Si 1.08776(8) 0.45768(7) -0.20681(3) 0.0272(2) Uani 1 1 d . . .
S1 S 0.95029(7) 0.57585(6) -0.10091(3) 0.02479(19) Uani 1 1 d . . .
S2 S 0.93836(6) 0.31533(6) -0.04872(3) 0.02311(18) Uani 1 1 d . . .
S3 S 1.20638(6) 0.45541(6) -0.03608(3) 0.02394(18) Uani 1 1 d . . .
N1 N 1.05947(18) 0.37664(17) -0.15185(8) 0.0181(5) Uani 1 1 d . . .
C1 C 1.1354(3) 0.3715(3) -0.26179(12) 0.0475(10) Uani 1 1 d . . .
H1A H 1.0720 0.3199 -0.2740 0.071 Uiso 1 1 calc R . .
H1B H 1.2086 0.3331 -0.2474 0.071 Uiso 1 1 calc R . .
H1C H 1.1505 0.4161 -0.2929 0.071 Uiso 1 1 calc R . .
C2 C 0.9580(3) 0.5361(2) -0.23968(12) 0.0433(9) Uani 1 1 d . . .
H2A H 0.8849 0.4937 -0.2401 0.065 Uiso 1 1 calc R . .
H2B H 0.9698 0.5540 -0.2774 0.065 Uiso 1 1 calc R . .
H2C H 0.9508 0.6020 -0.2189 0.065 Uiso 1 1 calc R . .
C3 C 1.2128(3) 0.5509(3) -0.18441(13) 0.0479(9) Uani 1 1 d . . .
H3A H 1.1885 0.6012 -0.1574 0.072 Uiso 1 1 calc R . .
H3B H 1.2334 0.5906 -0.2162 0.072 Uiso 1 1 calc R . .
H3C H 1.2825 0.5101 -0.1678 0.072 Uiso 1 1 calc R . .
C11 C 1.0507(3) 0.2631(2) -0.16366(10) 0.0226(7) Uani 1 1 d . . .
C12 C 1.1542(3) 0.1990(2) -0.15537(11) 0.0294(7) Uani 1 1 d . . .
C13 C 1.1452(3) 0.0920(3) -0.17097(13) 0.0403(9) Uani 1 1 d . . .
H13A H 1.2144 0.0481 -0.1651 0.048 Uiso 1 1 calc R . .
C14 C 1.0393(3) 0.0481(3) -0.19458(13) 0.0469(9) Uani 1 1 d . . .
H14A H 1.0358 -0.0244 -0.2061 0.056 Uiso 1 1 calc R . .
C15 C 0.9383(3) 0.1107(2) -0.20131(12) 0.0356(8) Uani 1 1 d . . .
H15A H 0.8644 0.0799 -0.2166 0.043 Uiso 1 1 calc R . .
C16 C 0.9415(3) 0.2175(2) -0.18635(11) 0.0248(7) Uani 1 1 d . . .
C121 C 1.2738(3) 0.2412(3) -0.12884(12) 0.0374(8) Uani 1 1 d . . .
H12A H 1.2663 0.3203 -0.1249 0.045 Uiso 1 1 calc R . .
C122 C 1.3053(3) 0.1937(3) -0.07104(13) 0.0581(11) Uani 1 1 d . . .
H12B H 1.2370 0.2017 -0.0506 0.087 Uiso 1 1 calc R . .
H12C H 1.3745 0.2315 -0.0517 0.087 Uiso 1 1 calc R . .
H12D H 1.3245 0.1177 -0.0739 0.087 Uiso 1 1 calc R . .
C123 C 1.3750(3) 0.2202(3) -0.16236(16) 0.0703(13) Uani 1 1 d . . .
H12E H 1.3569 0.2543 -0.1984 0.106 Uiso 1 1 calc R . .
H12F H 1.3840 0.1429 -0.1671 0.106 Uiso 1 1 calc R . .
H12G H 1.4495 0.2497 -0.1432 0.106 Uiso 1 1 calc R . .
C161 C 0.8264(3) 0.2813(2) -0.19539(11) 0.0277(7) Uani 1 1 d . . .
H16A H 0.8433 0.3546 -0.1800 0.033 Uiso 1 1 calc R . .
C162 C 0.7797(3) 0.2924(3) -0.25720(12) 0.0442(9) Uani 1 1 d . . .
H16B H 0.8436 0.3201 -0.2766 0.066 Uiso 1 1 calc R . .
H16C H 0.7118 0.3419 -0.2620 0.066 Uiso 1 1 calc R . .
H16D H 0.7541 0.2223 -0.2722 0.066 Uiso 1 1 calc R . .
C163 C 0.7282(3) 0.2316(2) -0.16644(13) 0.0384(8) Uani 1 1 d . . .
H16E H 0.7559 0.2260 -0.1270 0.058 Uiso 1 1 calc R . .
H16F H 0.7090 0.1602 -0.1815 0.058 Uiso 1 1 calc R . .
H16G H 0.6566 0.2767 -0.1722 0.058 Uiso 1 1 calc R . .
O1 O 0.64749(18) 0.46612(17) -0.09812(8) 0.0404(6) Uani 1 1 d . . .
C31 C 0.6195(3) 0.5151(3) -0.15076(13) 0.0551(11) Uani 1 1 d . . .
H31A H 0.5795 0.4632 -0.1775 0.066 Uiso 1 1 calc R . .
H31B H 0.6933 0.5406 -0.1642 0.066 Uiso 1 1 calc R . .
C32 C 0.5387(3) 0.6063(3) -0.14404(15) 0.0534(10) Uani 1 1 d . . .
H32A H 0.4670 0.6038 -0.1720 0.064 Uiso 1 1 calc R . .
H32B H 0.5802 0.6752 -0.1473 0.064 Uiso 1 1 calc R . .
C33 C 0.5048(3) 0.5922(3) -0.08652(14) 0.0456(9) Uani 1 1 d . . .
H33A H 0.5465 0.6450 -0.0608 0.055 Uiso 1 1 calc R . .
H33B H 0.4175 0.5998 -0.0866 0.055 Uiso 1 1 calc R . .
C34 C 0.5447(3) 0.4817(2) -0.07139(13) 0.0372(8) Uani 1 1 d . . .
H34A H 0.5650 0.4746 -0.0311 0.045 Uiso 1 1 calc R . .
H34B H 0.4817 0.4292 -0.0844 0.045 Uiso 1 1 calc R . .
O2 O 0.76522(19) 0.24524(16) 0.05044(8) 0.0408(6) Uani 1 1 d . . .
C35 C 0.6798(3) 0.2152(3) 0.00511(13) 0.0452(9) Uani 1 1 d . . .
H35A H 0.7205 0.1953 -0.0267 0.054 Uiso 1 1 calc R . .
H35B H 0.6246 0.2753 -0.0058 0.054 Uiso 1 1 calc R . .
C36 C 0.6125(3) 0.1217(3) 0.02336(14) 0.0605(11) Uani 1 1 d . . .
H36A H 0.5266 0.1265 0.0088 0.073 Uiso 1 1 calc R . .
H36B H 0.6448 0.0537 0.0109 0.073 Uiso 1 1 calc R . .
C37 C 0.6306(3) 0.1290(3) 0.08394(15) 0.0554(10) Uani 1 1 d . . .
H37A H 0.6283 0.0574 0.1009 0.066 Uiso 1 1 calc R . .
H37B H 0.5691 0.1749 0.0973 0.066 Uiso 1 1 calc R . .
C38 C 0.7510(3) 0.1775(3) 0.09600(14) 0.0577(11) Uani 1 1 d . . .
H38A H 0.7574 0.2197 0.1303 0.069 Uiso 1 1 calc R . .
H38B H 0.8133 0.1213 0.1002 0.069 Uiso 1 1 calc R . .
O3 O 1.16032(19) 0.19024(16) 0.04934(9) 0.0418(6) Uani 1 1 d D . .
C39 C 1.0979(9) 0.0954(6) 0.0310(5) 0.058(2) Uani 0.520(11) 1 d PDU A 2
H39A H 1.0119 0.1022 0.0345 0.069 Uiso 0.520(11) 1 calc PR A 2
H39B H 1.1065 0.0809 -0.0078 0.069 Uiso 0.520(11) 1 calc PR A 2
C40 C 1.1502(11) 0.0125(9) 0.0650(6) 0.064(2) Uani 0.520(11) 1 d PDU A 2
H40A H 1.1634 -0.0503 0.0421 0.077 Uiso 0.520(11) 1 calc PR A 2
H40B H 1.0944 -0.0090 0.0909 0.077 Uiso 0.520(11) 1 calc PR A 2
C41 C 1.2638(9) 0.0448(9) 0.0961(4) 0.058(2) Uani 0.520(11) 1 d PDU A 2
H41A H 1.3315 0.0035 0.0851 0.070 Uiso 0.520(11) 1 calc PR A 2
H41B H 1.2629 0.0374 0.1361 0.070 Uiso 0.520(11) 1 calc PR A 2
C42 C 1.2684(9) 0.1573(8) 0.0797(4) 0.058(2) Uani 0.520(11) 1 d PDU A 2
H42A H 1.2855 0.2024 0.1128 0.069 Uiso 0.520(11) 1 calc PR A 2
H42B H 1.3342 0.1673 0.0572 0.069 Uiso 0.520(11) 1 calc PR A 2
C39A C 1.0687(8) 0.1081(8) 0.0616(5) 0.0579(19) Uani 0.480(11) 1 d PDU A 1
H39C H 1.0281 0.1338 0.0924 0.070 Uiso 0.480(11) 1 calc PR A 1
H39D H 1.0076 0.0999 0.0291 0.070 Uiso 0.480(11) 1 calc PR A 1
C40A C 1.1197(11) 0.0121(10) 0.0748(6) 0.063(2) Uani 0.480(11) 1 d PDU A 1
H40C H 1.1420 -0.0263 0.0425 0.075 Uiso 0.480(11) 1 calc PR A 1
H40D H 1.0692 -0.0341 0.0950 0.075 Uiso 0.480(11) 1 calc PR A 1
C41A C 1.2224(11) 0.0545(10) 0.1098(5) 0.072(2) Uani 0.480(11) 1 d PDU A 1
H41C H 1.2959 0.0170 0.1026 0.086 Uiso 0.480(11) 1 calc PR A 1
H41D H 1.2126 0.0440 0.1489 0.086 Uiso 0.480(11) 1 calc PR A 1
C42A C 1.2315(11) 0.1715(9) 0.0976(5) 0.064(2) Uani 0.480(11) 1 d PDU A 1
H42C H 1.2046 0.2146 0.1274 0.076 Uiso 0.480(11) 1 calc PR A 1
H42D H 1.3153 0.1908 0.0943 0.076 Uiso 0.480(11) 1 calc PR A 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.922(5) . ?
Li1 S2 2.427(5) . ?
Li1 S1 2.446(5) . ?
Li1 S3 2.528(5) 3_765 ?
Li1 Li2 2.807(7) . ?
Li1 Li3 2.817(7) 3_765 ?
Li1 Si1 2.875(5) . ?
Li2 O2 1.952(5) . ?
Li2 S1 2.422(5) 3_765 ?
Li2 S3 2.425(5) 3_765 ?
Li2 S2 2.515(5) . ?
Li2 Li3 2.836(7) . ?
Li2 Si1 2.950(5) 3_765 ?
Li3 O3 1.940(5) . ?
Li3 S2 2.398(5) . ?
Li3 S3 2.440(5) . ?
Li3 S1 2.496(5) 3_765 ?
Li3 Li1 2.817(7) 3_765 ?
Li3 Si1 2.905(5) . ?
Si1 N1 1.757(2) . ?
Si1 S2 2.1098(10) . ?
Si1 S1 2.1276(10) . ?
Si1 S3 2.1383(10) . ?
Si1 Li2 2.950(5) 3_765 ?
Si2 N1 1.752(2) . ?
Si2 C2 1.856(3) . ?
Si2 C3 1.857(3) . ?
Si2 C1 1.863(3) . ?
S1 Li2 2.422(5) 3_765 ?
S1 Li3 2.496(5) 3_765 ?
S3 Li2 2.425(5) 3_765 ?
S3 Li1 2.528(5) 3_765 ?
N1 C11 1.451(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C16 1.404(4) . ?
C11 C12 1.409(4) . ?
C12 C13 1.393(4) . ?
C12 C121 1.514(4) . ?
C13 C14 1.372(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15A 0.9500 . ?
C16 C161 1.516(4) . ?
C121 C123 1.519(4) . ?
C121 C122 1.537(4) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C163 1.527(4) . ?
C161 C162 1.547(4) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
O1 C34 1.421(3) . ?
O1 C31 1.429(4) . ?
C31 C32 1.483(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.485(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O2 C35 1.423(3) . ?
O2 C38 1.430(3) . ?
C35 C36 1.496(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.479(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.483(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O3 C42A 1.362(11) . ?
O3 C42 1.404(10) . ?
O3 C39 1.422(8) . ?
O3 C39A 1.516(9) . ?
C39 C40 1.411(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.459(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.466(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C39A C40A 1.352(10) . ?
C39A C42A 2.087(11) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41A 1.449(10) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C42A 1.501(9) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Li1 S2 123.6(2) . . ?
O1 Li1 S1 114.9(2) . . ?
S2 Li1 S1 92.22(16) . . ?
O1 Li1 S3 108.2(2) . 3_765 ?
S2 Li1 S3 108.38(18) . 3_765 ?
S1 Li1 S3 108.07(18) . 3_765 ?
O1 Li1 Li2 124.2(2) . . ?
S2 Li1 Li2 56.89(14) . . ?
S1 Li1 Li2 120.9(2) . . ?
S3 Li1 Li2 53.76(14) 3_765 . ?
O1 Li1 Li3 115.9(2) . 3_765 ?
S2 Li1 Li3 120.2(2) . 3_765 ?
S1 Li1 Li3 56.08(14) . 3_765 ?
S3 Li1 Li3 54.00(14) 3_765 3_765 ?
Li2 Li1 Li3 94.8(2) . 3_765 ?
O1 Li1 Si1 134.2(2) . . ?
S2 Li1 Si1 45.95(8) . . ?
S1 Li1 Si1 46.28(8) . . ?
S3 Li1 Si1 117.27(18) 3_765 . ?
Li2 Li1 Si1 88.86(17) . . ?
Li3 Li1 Si1 88.14(17) 3_765 . ?
O2 Li2 S1 130.4(2) . 3_765 ?
O2 Li2 S3 119.0(2) . 3_765 ?
S1 Li2 S3 90.94(17) 3_765 3_765 ?
O2 Li2 S2 99.8(2) . . ?
S1 Li2 S2 106.90(19) 3_765 . ?
S3 Li2 S2 108.85(19) 3_765 . ?
O2 Li2 Li1 110.5(2) . . ?
S1 Li2 Li1 119.0(2) 3_765 . ?
S3 Li2 Li1 57.23(14) 3_765 . ?
S2 Li2 Li1 53.91(14) . . ?
O2 Li2 Li3 121.4(2) . . ?
S1 Li2 Li3 56.01(15) 3_765 . ?
S3 Li2 Li3 118.9(2) 3_765 . ?
S2 Li2 Li3 52.82(14) . . ?
Li1 Li2 Li3 93.1(2) . . ?
O2 Li2 Si1 144.6(2) . 3_765 ?
S1 Li2 Si1 45.35(9) 3_765 3_765 ?
S3 Li2 Si1 45.59(9) 3_765 3_765 ?
S2 Li2 Si1 115.21(18) . 3_765 ?
Li1 Li2 Si1 87.29(17) . 3_765 ?
Li3 Li2 Si1 86.32(17) . 3_765 ?
O3 Li3 S2 111.6(2) . . ?
O3 Li3 S3 131.4(2) . . ?
S2 Li3 S3 91.80(17) . . ?
O3 Li3 S1 102.9(2) . 3_765 ?
S2 Li3 S1 108.30(18) . 3_765 ?
S3 Li3 S1 109.33(18) . 3_765 ?
O3 Li3 Li1 127.5(3) . 3_765 ?
S2 Li3 Li1 120.3(2) . 3_765 ?
S3 Li3 Li1 56.96(14) . 3_765 ?
S1 Li3 Li1 54.43(13) 3_765 3_765 ?
O3 Li3 Li2 107.6(2) . . ?
S2 Li3 Li2 56.71(15) . . ?
S3 Li3 Li2 120.7(2) . . ?
S1 Li3 Li2 53.57(14) 3_765 . ?
Li1 Li3 Li2 94.5(2) 3_765 . ?
O3 Li3 Si1 138.3(2) . . ?
S2 Li3 Si1 45.66(9) . . ?
S3 Li3 Si1 46.15(9) . . ?
S1 Li3 Si1 116.81(17) 3_765 . ?
Li1 Li3 Si1 87.99(16) 3_765 . ?
Li2 Li3 Si1 87.71(17) . . ?
N1 Si1 S2 107.88(8) . . ?
N1 Si1 S1 106.31(8) . . ?
S2 Si1 S1 111.95(4) . . ?
N1 Si1 S3 112.77(8) . . ?
S2 Si1 S3 109.74(4) . . ?
S1 Si1 S3 108.19(4) . . ?
N1 Si1 Li1 121.04(12) . . ?
S2 Si1 Li1 55.76(10) . . ?
S1 Si1 Li1 56.19(10) . . ?
S3 Si1 Li1 126.16(10) . . ?
N1 Si1 Li3 128.15(12) . . ?
S2 Si1 Li3 54.37(10) . . ?
S1 Si1 Li3 125.53(10) . . ?
S3 Si1 Li3 55.39(10) . . ?
Li1 Si1 Li3 90.23(13) . . ?
N1 Si1 Li2 125.71(12) . 3_765 ?
S2 Si1 Li2 126.35(10) . 3_765 ?
S1 Si1 Li2 54.08(10) . 3_765 ?
S3 Si1 Li2 54.13(10) . 3_765 ?
Li1 Si1 Li2 90.92(14) . 3_765 ?
Li3 Si1 Li2 89.95(14) . 3_765 ?
N1 Si2 C2 115.29(13) . . ?
N1 Si2 C3 110.13(12) . . ?
C2 Si2 C3 108.78(15) . . ?
N1 Si2 C1 108.93(12) . . ?
C2 Si2 C1 106.09(15) . . ?
C3 Si2 C1 107.28(15) . . ?
Si1 S1 Li2 80.57(12) . 3_765 ?
Si1 S1 Li1 77.53(12) . . ?
Li2 S1 Li1 117.06(16) 3_765 . ?
Si1 S1 Li3 117.59(12) . 3_765 ?
Li2 S1 Li3 70.42(17) 3_765 3_765 ?
Li1 S1 Li3 69.49(16) . 3_765 ?
Si1 S2 Li3 79.98(12) . . ?
Si1 S2 Li1 78.30(12) . . ?
Li3 S2 Li1 116.17(16) . . ?
Si1 S2 Li2 118.38(12) . . ?
Li3 S2 Li2 70.46(17) . . ?
Li1 S2 Li2 69.20(16) . . ?
Si1 S3 Li2 80.28(13) . 3_765 ?
Si1 S3 Li3 78.46(12) . . ?
Li2 S3 Li3 116.54(16) 3_765 . ?
Si1 S3 Li1 116.56(11) . 3_765 ?
Li2 S3 Li1 69.00(16) 3_765 3_765 ?
Li3 S3 Li1 69.04(16) . 3_765 ?
C11 N1 Si2 115.28(16) . . ?
C11 N1 Si1 121.33(17) . . ?
Si2 N1 Si1 123.39(12) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C16 C11 C12 119.6(3) . . ?
C16 C11 N1 120.7(2) . . ?
C12 C11 N1 119.6(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 C121 118.8(3) . . ?
C11 C12 C121 122.6(3) . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C15 C16 C11 119.2(3) . . ?
C15 C16 C161 118.5(3) . . ?
C11 C16 C161 122.3(3) . . ?
C12 C121 C123 113.5(3) . . ?
C12 C121 C122 110.3(3) . . ?
C123 C121 C122 109.7(3) . . ?
C12 C121 H12A 107.7 . . ?
C123 C121 H12A 107.7 . . ?
C122 C121 H12A 107.7 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C16 C161 C163 112.3(2) . . ?
C16 C161 C162 111.4(2) . . ?
C163 C161 C162 108.7(2) . . ?
C16 C161 H16A 108.1 . . ?
C163 C161 H16A 108.1 . . ?
C162 C161 H16A 108.1 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C34 O1 C31 105.3(2) . . ?
C34 O1 Li1 121.6(2) . . ?
C31 O1 Li1 122.1(2) . . ?
O1 C31 C32 107.1(3) . . ?
O1 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 C33 104.4(3) . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 103.6(3) . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
O1 C34 C33 104.5(2) . . ?
O1 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
O1 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C35 O2 C38 108.8(2) . . ?
C35 O2 Li2 119.0(2) . . ?
C38 O2 Li2 132.2(2) . . ?
O2 C35 C36 106.8(3) . . ?
O2 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O2 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C37 C36 C35 104.3(3) . . ?
C37 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C36 C37 C38 103.1(3) . . ?
C36 C37 H37A 111.1 . . ?
C38 C37 H37A 111.1 . . ?
C36 C37 H37B 111.1 . . ?
C38 C37 H37B 111.1 . . ?
H37A C37 H37B 109.1 . . ?
O2 C38 C37 106.4(3) . . ?
O2 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
O2 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.6 . . ?
C42A O3 C42 27.9(6) . . ?
C42A O3 C39 110.0(6) . . ?
C42 O3 C39 106.4(6) . . ?
C42A O3 C39A 92.8(7) . . ?
C42 O3 C39A 105.2(6) . . ?
C39 O3 C39A 34.5(4) . . ?
C42A O3 Li3 126.2(5) . . ?
C42 O3 Li3 130.7(5) . . ?
C39 O3 Li3 121.4(4) . . ?
C39A O3 Li3 120.6(4) . . ?
C40 C39 O3 106.0(7) . . ?
C40 C39 H39A 110.5 . . ?
O3 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
O3 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C39 C40 C41 112.0(8) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 100.6(7) . . ?
C40 C41 H41A 111.7 . . ?
C42 C41 H41A 111.7 . . ?
C40 C41 H41B 111.7 . . ?
C42 C41 H41B 111.7 . . ?
H41A C41 H41B 109.4 . . ?
O3 C42 C41 111.6(6) . . ?
O3 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
O3 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C40A C39A O3 111.7(7) . . ?
C40A C39A C42A 85.0(6) . . ?
O3 C39A C42A 40.7(4) . . ?
C40A C39A H39C 109.3 . . ?
O3 C39A H39C 109.3 . . ?
C42A C39A H39C 91.4 . . ?
C40A C39A H39D 109.3 . . ?
O3 C39A H39D 109.3 . . ?
C42A C39A H39D 149.5 . . ?
H39C C39A H39D 107.9 . . ?
C39A C40A C41A 95.7(9) . . ?
C39A C40A H40C 112.6 . . ?
C41A C40A H40C 112.6 . . ?
C39A C40A H40D 112.6 . . ?
C41A C40A H40D 112.6 . . ?
H40C C40A H40D 110.1 . . ?
C40A C41A C42A 108.0(8) . . ?
C40A C41A H41C 110.1 . . ?
C42A C41A H41C 110.1 . . ?
C40A C41A H41D 110.1 . . ?
C42A C41A H41D 110.1 . . ?
H41C C41A H41D 108.4 . . ?
O3 C42A C41A 107.1(7) . . ?
O3 C42A C39A 46.5(5) . . ?
C41A C42A C39A 68.5(5) . . ?
O3 C42A H42C 110.3 . . ?
C41A C42A H42C 110.3 . . ?
C39A C42A H42C 100.4 . . ?
O3 C42A H42D 110.3 . . ?
C41A C42A H42D 110.3 . . ?
C39A C42A H42D 148.8 . . ?
H42C C42A H42D 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 973535'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H50 Cl2 Li N O3 S Si2'
_chemical_formula_weight         602.76

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.2912(14)
_cell_length_b                   14.2850(18)
_cell_length_c                   19.527(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.116(12)
_cell_angle_gamma                90.00
_cell_volume                     3409.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1361
_cell_measurement_theta_min      2.8095
_cell_measurement_theta_max      29.0933

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9027
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14396
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_sigmaI/netI    0.3481
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5984
_reflns_number_gt                1571
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0526P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5984
_refine_ls_number_parameters     469
_refine_ls_number_restraints     790
_refine_ls_R_factor_all          0.2383
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   0.716
_refine_ls_restrained_S_all      0.688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.5630(9) 0.7277(7) 0.2049(5) 0.057(3) Uani 1 1 d . . .
Cl1 Cl 0.39426(14) 0.71112(13) 0.04229(9) 0.0815(7) Uani 1 1 d . A .
Cl2 Cl 0.30655(13) 0.91001(11) 0.08678(9) 0.0592(5) Uani 1 1 d . A .
S1 S 0.36381(15) 0.74145(14) 0.20999(9) 0.0737(6) Uani 1 1 d . A .
Si1 Si 0.29980(13) 0.77069(11) 0.11481(8) 0.0370(5) Uani 1 1 d . . .
C11 C 0.0849(4) 0.7974(4) 0.0579(3) 0.0265(14) Uani 1 1 d . . .
C12 C 0.0217(5) 0.8539(4) 0.0973(3) 0.0352(16) Uani 1 1 d . A .
C13 C -0.0610(5) 0.9079(4) 0.0600(4) 0.0455(17) Uani 1 1 d . . .
H13A H -0.1052 0.9471 0.0849 0.055 Uiso 1 1 calc R A .
C14 C -0.0803(5) 0.9064(5) -0.0097(4) 0.057(2) Uani 1 1 d . A .
H14A H -0.1376 0.9426 -0.0328 0.069 Uiso 1 1 calc R . .
C15 C -0.0155(5) 0.8517(5) -0.0459(3) 0.0509(19) Uani 1 1 d . . .
H15A H -0.0274 0.8519 -0.0948 0.061 Uiso 1 1 calc R A .
C16 C 0.0666(5) 0.7960(4) -0.0140(3) 0.0371(16) Uani 1 1 d . A .
O2 O 0.6043(18) 0.726(3) 0.3071(11) 0.070(3) Uani 0.467(10) 1 d PDU A 2
C25 C 0.5415(14) 0.7455(16) 0.3640(8) 0.086(4) Uani 0.467(10) 1 d PDU A 2
H25A H 0.4786 0.7868 0.3495 0.103 Uiso 0.467(10) 1 calc PR A 2
H25B H 0.5142 0.6868 0.3831 0.103 Uiso 0.467(10) 1 calc PR A 2
C26 C 0.6152(13) 0.7895(16) 0.4115(9) 0.093(4) Uani 0.467(10) 1 d PDU A 2
H26A H 0.6012 0.7718 0.4588 0.111 Uiso 0.467(10) 1 calc PR A 2
H26B H 0.6079 0.8583 0.4068 0.111 Uiso 0.467(10) 1 calc PR A 2
C27 C 0.7286(15) 0.759(2) 0.3981(12) 0.092(4) Uani 0.467(10) 1 d PDU A 2
H27A H 0.7758 0.8141 0.3924 0.111 Uiso 0.467(10) 1 calc PR A 2
H27B H 0.7628 0.7202 0.4365 0.111 Uiso 0.467(10) 1 calc PR A 2
C28 C 0.7126(16) 0.7038(15) 0.3333(10) 0.090(4) Uani 0.467(10) 1 d PDU A 2
H28A H 0.7653 0.7228 0.3009 0.108 Uiso 0.467(10) 1 calc PR A 2
H28B H 0.7207 0.6359 0.3427 0.108 Uiso 0.467(10) 1 calc PR A 2
O2A O 0.6213(16) 0.725(2) 0.2990(11) 0.078(3) Uani 0.533(10) 1 d PDU A 1
C25A C 0.5687(14) 0.6856(14) 0.3510(8) 0.099(4) Uani 0.533(10) 1 d PDU A 1
H25C H 0.5606 0.6177 0.3415 0.119 Uiso 0.533(10) 1 calc PR A 1
H25D H 0.4940 0.7124 0.3482 0.119 Uiso 0.533(10) 1 calc PR A 1
C26A C 0.6177(12) 0.6963(13) 0.4203(7) 0.096(4) Uani 0.533(10) 1 d PDU A 1
H26C H 0.5632 0.7149 0.4516 0.115 Uiso 0.533(10) 1 calc PR A 1
H26D H 0.6550 0.6382 0.4377 0.115 Uiso 0.533(10) 1 calc PR A 1
C27A C 0.6949(16) 0.7707(17) 0.4119(9) 0.093(4) Uani 0.533(10) 1 d PDU A 1
H27C H 0.7625 0.7620 0.4437 0.111 Uiso 0.533(10) 1 calc PR A 1
H27D H 0.6628 0.8324 0.4211 0.111 Uiso 0.533(10) 1 calc PR A 1
C28A C 0.7188(15) 0.7639(14) 0.3386(8) 0.093(4) Uani 0.533(10) 1 d PDU A 1
H28C H 0.7354 0.8266 0.3208 0.111 Uiso 0.533(10) 1 calc PR A 1
H28D H 0.7827 0.7227 0.3350 0.111 Uiso 0.533(10) 1 calc PR A 1
C121 C 0.0385(5) 0.8617(5) 0.1749(3) 0.0475(18) Uani 1 1 d . . .
H12A H 0.0958 0.8155 0.1927 0.057 Uiso 1 1 calc R A .
C122 C 0.0775(5) 0.9588(4) 0.1972(3) 0.070(2) Uani 1 1 d . A .
H12B H 0.1463 0.9725 0.1781 0.104 Uiso 1 1 calc R . .
H12C H 0.0892 0.9616 0.2476 0.104 Uiso 1 1 calc R . .
H12D H 0.0222 1.0051 0.1803 0.104 Uiso 1 1 calc R . .
C123 C -0.0670(5) 0.8381(5) 0.2058(3) 0.078(2) Uani 1 1 d . A .
H12E H -0.0846 0.7719 0.1977 0.117 Uiso 1 1 calc R . .
H12F H -0.1267 0.8769 0.1840 0.117 Uiso 1 1 calc R . .
H12G H -0.0574 0.8505 0.2554 0.117 Uiso 1 1 calc R . .
O3 O 0.6123(18) 0.6146(14) 0.1594(11) 0.105(11) Uiso 0.432(13) 1 d PD A 2
C29 C 0.629(3) 0.5320(14) 0.2046(12) 0.140(10) Uiso 0.432(13) 1 d PD A 2
H29A H 0.5601 0.5087 0.2200 0.169 Uiso 0.432(13) 1 calc PR A 2
H29B H 0.6834 0.5438 0.2449 0.169 Uiso 0.432(13) 1 calc PR A 2
C30 C 0.674(2) 0.467(2) 0.1517(12) 0.170(13) Uiso 0.432(13) 1 d PD A 2
H30A H 0.6633 0.3997 0.1622 0.204 Uiso 0.432(13) 1 calc PR A 2
H30B H 0.7520 0.4788 0.1464 0.204 Uiso 0.432(13) 1 calc PR A 2
C31 C 0.5973(18) 0.5002(12) 0.0893(9) 0.087(7) Uiso 0.432(13) 1 d PD A 2
H31A H 0.6042 0.4639 0.0467 0.104 Uiso 0.432(13) 1 calc PR A 2
H31B H 0.5198 0.5053 0.0983 0.104 Uiso 0.432(13) 1 calc PR A 2
C32 C 0.6581(19) 0.5944(14) 0.0920(12) 0.110(8) Uiso 0.432(13) 1 d PD A 2
H32A H 0.7387 0.5883 0.0963 0.133 Uiso 0.432(13) 1 calc PR A 2
H32B H 0.6319 0.6378 0.0543 0.133 Uiso 0.432(13) 1 calc PR A 2
O3A O 0.6233(10) 0.6164(8) 0.1775(7) 0.059(5) Uiso 0.568(13) 1 d PD A 1
C29A C 0.5551(13) 0.5332(9) 0.1690(8) 0.085(5) Uiso 0.568(13) 1 d PD A 1
H29C H 0.5476 0.5079 0.2155 0.102 Uiso 0.568(13) 1 calc PR A 1
H29D H 0.4812 0.5532 0.1492 0.102 Uiso 0.568(13) 1 calc PR A 1
C30A C 0.5861(17) 0.4628(13) 0.1304(11) 0.141(8) Uiso 0.568(13) 1 d PD A 1
H30C H 0.5277 0.4440 0.0942 0.169 Uiso 0.568(13) 1 calc PR A 1
H30D H 0.6111 0.4076 0.1585 0.169 Uiso 0.568(13) 1 calc PR A 1
C31A C 0.6849(15) 0.5150(11) 0.0994(9) 0.113(6) Uiso 0.568(13) 1 d PD A 1
H31C H 0.7501 0.4739 0.1015 0.135 Uiso 0.568(13) 1 calc PR A 1
H31D H 0.6638 0.5329 0.0508 0.135 Uiso 0.568(13) 1 calc PR A 1
C32A C 0.7090(13) 0.6025(10) 0.1445(9) 0.109(7) Uiso 0.568(13) 1 d PD A 1
H32C H 0.7749 0.5925 0.1774 0.131 Uiso 0.568(13) 1 calc PR A 1
H32D H 0.7217 0.6574 0.1154 0.131 Uiso 0.568(13) 1 calc PR A 1
C161 C 0.1346(5) 0.7368(4) -0.0573(3) 0.0555(19) Uani 1 1 d . . .
H16A H 0.1809 0.6941 -0.0258 0.067 Uiso 1 1 calc R A .
C162 C 0.2111(5) 0.8000(4) -0.0941(3) 0.077(2) Uani 1 1 d . A .
H16B H 0.2537 0.8398 -0.0602 0.115 Uiso 1 1 calc R . .
H16C H 0.1675 0.8395 -0.1277 0.115 Uiso 1 1 calc R . .
H16D H 0.2609 0.7612 -0.1180 0.115 Uiso 1 1 calc R . .
C163 C 0.0648(6) 0.6767(5) -0.1093(4) 0.100(3) Uani 1 1 d . A .
H16E H 0.0090 0.6440 -0.0861 0.150 Uiso 1 1 calc R . .
H16F H 0.1114 0.6308 -0.1294 0.150 Uiso 1 1 calc R . .
H16G H 0.0292 0.7167 -0.1458 0.150 Uiso 1 1 calc R . .
O1 O 0.633(2) 0.8408(10) 0.1740(9) 0.062(3) Uani 0.658(12) 1 d PDU A 2
C21 C 0.6226(15) 0.9261(9) 0.2129(7) 0.078(3) Uani 0.658(12) 1 d PDU A 2
H21A H 0.5482 0.9323 0.2275 0.094 Uiso 0.658(12) 1 calc PR A 2
H21B H 0.6770 0.9283 0.2541 0.094 Uiso 0.658(12) 1 calc PR A 2
C22 C 0.6436(13) 0.9976(8) 0.1640(7) 0.095(3) Uani 0.658(12) 1 d PDU A 2
H22A H 0.7194 1.0204 0.1751 0.114 Uiso 0.658(12) 1 calc PR A 2
H22B H 0.5938 1.0510 0.1695 0.114 Uiso 0.658(12) 1 calc PR A 2
C23 C 0.6297(12) 0.9680(10) 0.0923(6) 0.070(3) Uani 0.658(12) 1 d PDU A 2
H23A H 0.6882 0.9926 0.0662 0.084 Uiso 0.658(12) 1 calc PR A 2
H23B H 0.5573 0.9860 0.0689 0.084 Uiso 0.658(12) 1 calc PR A 2
C24 C 0.6392(12) 0.8653(9) 0.1032(7) 0.066(3) Uani 0.658(12) 1 d PDU A 2
H24A H 0.5796 0.8334 0.0740 0.079 Uiso 0.658(12) 1 calc PR A 2
H24B H 0.7097 0.8433 0.0889 0.079 Uiso 0.658(12) 1 calc PR A 2
O1A O 0.628(5) 0.824(2) 0.1644(18) 0.071(4) Uani 0.342(12) 1 d PDU A 1
C21A C 0.602(3) 0.915(2) 0.1798(13) 0.073(4) Uani 0.342(12) 1 d PDU A 1
H21C H 0.6513 0.9368 0.2200 0.087 Uiso 0.342(12) 1 calc PR A 1
H21D H 0.5259 0.9174 0.1924 0.087 Uiso 0.342(12) 1 calc PR A 1
C22A C 0.612(3) 0.9776(18) 0.1211(12) 0.081(4) Uani 0.342(12) 1 d PDU A 1
H22C H 0.6803 1.0146 0.1273 0.097 Uiso 0.342(12) 1 calc PR A 1
H22D H 0.5485 1.0205 0.1131 0.097 Uiso 0.342(12) 1 calc PR A 1
C23A C 0.613(2) 0.9062(17) 0.0629(11) 0.076(4) Uani 0.342(12) 1 d PDU A 1
H23C H 0.5385 0.8963 0.0400 0.091 Uiso 0.342(12) 1 calc PR A 1
H23D H 0.6600 0.9292 0.0280 0.091 Uiso 0.342(12) 1 calc PR A 1
C24A C 0.658(2) 0.8163(17) 0.0939(13) 0.077(4) Uani 0.342(12) 1 d PDU A 1
H24C H 0.6240 0.7612 0.0696 0.092 Uiso 0.342(12) 1 calc PR A 1
H24D H 0.7389 0.8127 0.0935 0.092 Uiso 0.342(12) 1 calc PR A 1
N1 N 0.1666(3) 0.7376(3) 0.0946(2) 0.0305(12) Uani 1 1 d . A .
Si2 Si 0.1203(18) 0.6238(12) 0.1195(14) 0.0506(16) Uani 0.70(2) 1 d PU A 2
C1 C 0.2050(13) 0.5361(12) 0.0867(8) 0.065(3) Uani 0.70(2) 1 d PU A 2
H1A H 0.1926 0.5353 0.0363 0.098 Uiso 0.70(2) 1 calc PR A 2
H1B H 0.1867 0.4747 0.1048 0.098 Uiso 0.70(2) 1 calc PR A 2
H1C H 0.2820 0.5503 0.1011 0.098 Uiso 0.70(2) 1 calc PR A 2
C2 C 0.0978(14) 0.6206(8) 0.2090(6) 0.061(3) Uani 0.70(2) 1 d PU A 2
H2A H 0.1615 0.6469 0.2368 0.092 Uiso 0.70(2) 1 calc PR A 2
H2B H 0.0869 0.5557 0.2229 0.092 Uiso 0.70(2) 1 calc PR A 2
H2C H 0.0326 0.6575 0.2159 0.092 Uiso 0.70(2) 1 calc PR A 2
C3 C -0.0192(10) 0.6058(10) 0.0639(8) 0.059(3) Uani 0.70(2) 1 d PU A 2
H3A H -0.0098 0.6159 0.0152 0.088 Uiso 0.70(2) 1 calc PR A 2
H3B H -0.0728 0.6505 0.0782 0.088 Uiso 0.70(2) 1 calc PR A 2
H3C H -0.0452 0.5418 0.0702 0.088 Uiso 0.70(2) 1 calc PR A 2
Si2A Si 0.123(5) 0.635(3) 0.118(3) 0.056(3) Uani 0.30(2) 1 d PU A 1
C1A C 0.225(3) 0.530(3) 0.1111(17) 0.053(4) Uani 0.30(2) 1 d PU A 1
H1AA H 0.2965 0.5459 0.1362 0.080 Uiso 0.30(2) 1 calc PR A 1
H1AB H 0.2347 0.5188 0.0625 0.080 Uiso 0.30(2) 1 calc PR A 1
H1AC H 0.1961 0.4740 0.1311 0.080 Uiso 0.30(2) 1 calc PR A 1
C2A C 0.159(4) 0.6044(19) 0.2218(13) 0.063(4) Uani 0.30(2) 1 d PU A 1
H2AA H 0.2374 0.6118 0.2350 0.095 Uiso 0.30(2) 1 calc PR A 1
H2AB H 0.1371 0.5397 0.2303 0.095 Uiso 0.30(2) 1 calc PR A 1
H2AC H 0.1182 0.6471 0.2491 0.095 Uiso 0.30(2) 1 calc PR A 1
C3A C -0.018(3) 0.609(2) 0.0965(19) 0.057(4) Uani 0.30(2) 1 d PU A 1
H3AA H -0.0456 0.6434 0.0548 0.086 Uiso 0.30(2) 1 calc PR A 1
H3AB H -0.0591 0.6277 0.1346 0.086 Uiso 0.30(2) 1 calc PR A 1
H3AC H -0.0268 0.5417 0.0883 0.086 Uiso 0.30(2) 1 calc PR A 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1A 1.81(4) . ?
Li1 O3A 1.857(16) . ?
Li1 O2A 1.90(2) . ?
Li1 O1 1.96(2) . ?
Li1 O3 1.97(2) . ?
Li1 O2 2.01(2) . ?
Li1 S1 2.468(10) . ?
Li1 C21A 2.77(3) . ?
Cl1 Si1 2.104(2) . ?
Cl2 Si1 2.068(2) . ?
S1 Si1 1.984(2) . ?
Si1 N1 1.709(4) . ?
C11 C16 1.399(7) . ?
C11 C12 1.405(7) . ?
C11 N1 1.449(6) . ?
C12 C13 1.414(7) . ?
C12 C121 1.512(7) . ?
C13 C14 1.355(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.365(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(8) . ?
C15 H15A 0.9500 . ?
C16 C161 1.510(7) . ?
O2 C28 1.41(2) . ?
O2 C25 1.447(19) . ?
C25 C26 1.377(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.510(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.49(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O2A C25A 1.38(2) . ?
O2A C28A 1.47(2) . ?
C25A C26A 1.429(16) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.45(2) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.494(18) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C121 C122 1.516(7) . ?
C121 C123 1.524(7) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
O3 C29 1.47(2) . ?
O3 C32 1.512(19) . ?
C29 C30 1.54(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.54(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.54(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O3A C32A 1.308(16) . ?
O3A C29A 1.453(16) . ?
C29A C30A 1.337(15) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A C31A 1.598(19) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C32A 1.539(17) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C161 C163 1.522(8) . ?
C161 C162 1.537(7) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
O1 C24 1.436(15) . ?
O1 C21 1.450(13) . ?
C21 C22 1.441(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.455(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.484(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O1A C21A 1.38(2) . ?
O1A C24A 1.47(2) . ?
C21A C22A 1.47(2) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.53(2) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C24A 1.50(2) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
N1 Si2A 1.64(4) . ?
N1 Si2 1.806(16) . ?
Si2 C1 1.79(3) . ?
Si2 C2 1.80(3) . ?
Si2 C3 1.95(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Si2A C3A 1.78(6) . ?
Si2A C1A 1.97(7) . ?
Si2A C2A 2.08(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Li1 O3A 108.5(15) . . ?
O1A Li1 O2A 107.5(18) . . ?
O3A Li1 O2A 98.0(11) . . ?
O1A Li1 O1 8.3(14) . . ?
O3A Li1 O1 114.6(9) . . ?
O2A Li1 O1 100.5(12) . . ?
O1A Li1 O3 104.8(14) . . ?
O3A Li1 O3 10.5(8) . . ?
O2A Li1 O3 108.4(12) . . ?
O1 Li1 O3 111.7(9) . . ?
O1A Li1 O2 111.5(17) . . ?
O3A Li1 O2 102.1(12) . . ?
O2A Li1 O2 7.5(11) . . ?
O1 Li1 O2 104.0(12) . . ?
O3 Li1 O2 112.5(13) . . ?
O1A Li1 S1 116.1(19) . . ?
O3A Li1 S1 120.5(6) . . ?
O2A Li1 S1 103.7(7) . . ?
O1 Li1 S1 114.7(9) . . ?
O3 Li1 S1 116.0(8) . . ?
O2 Li1 S1 96.2(7) . . ?
O1A Li1 C21A 25.6(11) . . ?
O3A Li1 C21A 134.0(9) . . ?
O2A Li1 C21A 97.9(12) . . ?
O1 Li1 C21A 19.7(11) . . ?
O3 Li1 C21A 130.2(10) . . ?
O2 Li1 C21A 99.0(12) . . ?
S1 Li1 C21A 96.9(8) . . ?
Si1 S1 Li1 106.0(3) . . ?
N1 Si1 S1 115.62(16) . . ?
N1 Si1 Cl2 105.63(17) . . ?
S1 Si1 Cl2 115.30(11) . . ?
N1 Si1 Cl1 108.45(15) . . ?
S1 Si1 Cl1 110.68(11) . . ?
Cl2 Si1 Cl1 99.82(9) . . ?
C16 C11 C12 121.3(5) . . ?
C16 C11 N1 121.1(5) . . ?
C12 C11 N1 117.6(5) . . ?
C11 C12 C13 116.0(5) . . ?
C11 C12 C121 124.5(6) . . ?
C13 C12 C121 119.4(5) . . ?
C14 C13 C12 123.3(6) . . ?
C14 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
C13 C14 C15 118.6(6) . . ?
C13 C14 H14A 120.7 . . ?
C15 C14 H14A 120.7 . . ?
C14 C15 C16 122.4(6) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
C15 C16 C11 118.4(6) . . ?
C15 C16 C161 119.5(6) . . ?
C11 C16 C161 122.1(6) . . ?
C28 O2 C25 108.9(18) . . ?
C28 O2 Li1 119.6(16) . . ?
C25 O2 Li1 131.6(17) . . ?
C26 C25 O2 103.8(16) . . ?
C26 C25 H25A 111.0 . . ?
O2 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
O2 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C25 C26 C27 107.7(16) . . ?
C25 C26 H26A 110.2 . . ?
C27 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
C27 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C28 C27 C26 105.1(17) . . ?
C28 C27 H27A 110.7 . . ?
C26 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
O2 C28 C27 103(2) . . ?
O2 C28 H28A 111.2 . . ?
C27 C28 H28A 111.2 . . ?
O2 C28 H28B 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C25A O2A C28A 100.8(17) . . ?
C25A O2A Li1 124.2(17) . . ?
C28A O2A Li1 134.8(16) . . ?
O2A C25A C26A 118.0(17) . . ?
O2A C25A H25C 107.8 . . ?
C26A C25A H25C 107.8 . . ?
O2A C25A H25D 107.8 . . ?
C26A C25A H25D 107.8 . . ?
H25C C25A H25D 107.1 . . ?
C27A C26A C25A 100.8(14) . . ?
C27A C26A H26C 111.6 . . ?
C25A C26A H26C 111.6 . . ?
C27A C26A H26D 111.6 . . ?
C25A C26A H26D 111.6 . . ?
H26C C26A H26D 109.4 . . ?
C26A C27A C28A 105.0(15) . . ?
C26A C27A H27C 110.7 . . ?
C28A C27A H27C 110.7 . . ?
C26A C27A H27D 110.7 . . ?
C28A C27A H27D 110.7 . . ?
H27C C27A H27D 108.8 . . ?
O2A C28A C27A 107.3(15) . . ?
O2A C28A H28C 110.3 . . ?
C27A C28A H28C 110.3 . . ?
O2A C28A H28D 110.3 . . ?
C27A C28A H28D 110.3 . . ?
H28C C28A H28D 108.5 . . ?
C12 C121 C122 111.1(5) . . ?
C12 C121 C123 110.4(5) . . ?
C122 C121 C123 110.2(5) . . ?
C12 C121 H12A 108.4 . . ?
C122 C121 H12A 108.4 . . ?
C123 C121 H12A 108.4 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C29 O3 C32 109.0(18) . . ?
C29 O3 Li1 114.6(16) . . ?
C32 O3 Li1 135.2(15) . . ?
O3 C29 C30 97.0(17) . . ?
O3 C29 H29A 112.4 . . ?
C30 C29 H29A 112.4 . . ?
O3 C29 H29B 112.4 . . ?
C30 C29 H29B 112.4 . . ?
H29A C29 H29B 109.9 . . ?
C29 C30 C31 96.4(17) . . ?
C29 C30 H30A 112.5 . . ?
C31 C30 H30A 112.5 . . ?
C29 C30 H30B 112.5 . . ?
C31 C30 H30B 112.5 . . ?
H30A C30 H30B 110.0 . . ?
C32 C31 C30 89(2) . . ?
C32 C31 H31A 113.7 . . ?
C30 C31 H31A 113.7 . . ?
C32 C31 H31B 113.7 . . ?
C30 C31 H31B 113.7 . . ?
H31A C31 H31B 111.0 . . ?
O3 C32 C31 88.5(15) . . ?
O3 C32 H32A 113.9 . . ?
C31 C32 H32A 113.9 . . ?
O3 C32 H32B 113.9 . . ?
C31 C32 H32B 113.9 . . ?
H32A C32 H32B 111.1 . . ?
C32A O3A C29A 107.8(11) . . ?
C32A O3A Li1 129.7(10) . . ?
C29A O3A Li1 119.3(10) . . ?
C30A C29A O3A 118.9(12) . . ?
C30A C29A H29C 107.6 . . ?
O3A C29A H29C 107.6 . . ?
C30A C29A H29D 107.6 . . ?
O3A C29A H29D 107.6 . . ?
H29C C29A H29D 107.0 . . ?
C29A C30A C31A 97.8(12) . . ?
C29A C30A H30C 112.2 . . ?
C31A C30A H30C 112.2 . . ?
C29A C30A H30D 112.2 . . ?
C31A C30A H30D 112.2 . . ?
H30C C30A H30D 109.8 . . ?
C32A C31A C30A 105.7(11) . . ?
C32A C31A H31C 110.6 . . ?
C30A C31A H31C 110.6 . . ?
C32A C31A H31D 110.6 . . ?
C30A C31A H31D 110.6 . . ?
H31C C31A H31D 108.7 . . ?
O3A C32A C31A 106.8(13) . . ?
O3A C32A H32C 110.4 . . ?
C31A C32A H32C 110.4 . . ?
O3A C32A H32D 110.4 . . ?
C31A C32A H32D 110.4 . . ?
H32C C32A H32D 108.6 . . ?
C16 C161 C163 112.5(6) . . ?
C16 C161 C162 109.6(5) . . ?
C163 C161 C162 110.4(5) . . ?
C16 C161 H16A 108.1 . . ?
C163 C161 H16A 108.1 . . ?
C162 C161 H16A 108.1 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C24 O1 C21 108.4(11) . . ?
C24 O1 Li1 124.7(12) . . ?
C21 O1 Li1 117.7(12) . . ?
C22 C21 O1 102.5(10) . . ?
C22 C21 H21A 111.3 . . ?
O1 C21 H21A 111.3 . . ?
C22 C21 H21B 111.3 . . ?
O1 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C21 C22 C23 114.9(10) . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 C24 98.6(10) . . ?
C22 C23 H23A 112.0 . . ?
C24 C23 H23A 112.0 . . ?
C22 C23 H23B 112.0 . . ?
C24 C23 H23B 112.0 . . ?
H23A C23 H23B 109.7 . . ?
O1 C24 C23 111.6(10) . . ?
O1 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O1 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C21A O1A C24A 111(2) . . ?
C21A O1A Li1 120(3) . . ?
C24A O1A Li1 121(2) . . ?
O1A C21A C22A 111(2) . . ?
O1A C21A Li1 35(2) . . ?
C22A C21A Li1 139.0(17) . . ?
O1A C21A H21C 109.4 . . ?
C22A C21A H21C 109.4 . . ?
Li1 C21A H21C 105.4 . . ?
O1A C21A H21D 109.4 . . ?
C22A C21A H21D 109.4 . . ?
Li1 C21A H21D 78.7 . . ?
H21C C21A H21D 108.0 . . ?
C21A C22A C23A 101(2) . . ?
C21A C22A H22C 111.6 . . ?
C23A C22A H22C 111.6 . . ?
C21A C22A H22D 111.6 . . ?
C23A C22A H22D 111.6 . . ?
H22C C22A H22D 109.4 . . ?
C24A C23A C22A 107.7(19) . . ?
C24A C23A H23C 110.2 . . ?
C22A C23A H23C 110.2 . . ?
C24A C23A H23D 110.2 . . ?
C22A C23A H23D 110.2 . . ?
H23C C23A H23D 108.5 . . ?
O1A C24A C23A 101(2) . . ?
O1A C24A H24C 111.5 . . ?
C23A C24A H24C 111.5 . . ?
O1A C24A H24D 111.5 . . ?
C23A C24A H24D 111.5 . . ?
H24C C24A H24D 109.4 . . ?
C11 N1 Si2A 116(2) . . ?
C11 N1 Si1 123.2(3) . . ?
Si2A N1 Si1 121(2) . . ?
C11 N1 Si2 116.2(8) . . ?
Si2A N1 Si2 1(3) . . ?
Si1 N1 Si2 120.6(8) . . ?
N1 Si2 C1 108.7(13) . . ?
N1 Si2 C2 111.7(12) . . ?
C1 Si2 C2 119.0(17) . . ?
N1 Si2 C3 104.7(13) . . ?
C1 Si2 C3 102.6(13) . . ?
C2 Si2 C3 108.8(11) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 Si2A C3A 117(3) . . ?
N1 Si2A C1A 116(3) . . ?
C3A Si2A C1A 116(3) . . ?
N1 Si2A C2A 115(3) . . ?
C3A Si2A C2A 106(3) . . ?
C1A Si2A C2A 81(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 973536'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H76 Li2 N2 O3 S4 Si4'
_chemical_formula_weight         911.53

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   14.035(3)
_cell_length_b                   20.367(4)
_cell_length_c                   18.446(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00
_cell_volume                     5272.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16463
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      54.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   'empirical absorption correction'
_exptl_absorpt_correction_T_min  0.8872
_exptl_absorpt_correction_T_max  0.9642
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku raxis rapid IP area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44405
_diffrn_reflns_av_R_equivalents  0.2153
_diffrn_reflns_av_sigmaI/netI    0.1698
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10339
_reflns_number_gt                4079
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'rapid auto (rigaku 2004)'
_computing_cell_refinement       'rapid auto (rigaku 2004)'
_computing_data_reduction        'rapid auto (rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0811P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10339
_refine_ls_number_parameters     696
_refine_ls_number_restraints     946
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.26228(10) 0.35008(8) 0.82761(7) 0.0374(4) Uani 1 1 d . A .
Si2 Si 0.26245(10) 0.35004(8) 0.67247(7) 0.0376(4) Uani 1 1 d . A .
S1 S 0.40324(9) 0.34200(8) 0.64442(7) 0.0442(4) Uani 1 1 d . A .
S2 S 0.40303(9) 0.34192(7) 0.85574(7) 0.0437(4) Uani 1 1 d . A .
S3 S 0.23331(9) 0.42780(7) 0.75012(7) 0.0405(3) Uani 1 1 d . . .
S4 S 0.22442(9) 0.27249(7) 0.74998(7) 0.0420(4) Uani 1 1 d . . .
N1 N 0.1870(3) 0.3556(2) 0.5986(2) 0.0403(11) Uani 1 1 d . . .
N2 N 0.1871(3) 0.3562(2) 0.9017(2) 0.0418(11) Uani 1 1 d . . .
C11 C 0.2269(4) 0.3365(3) 0.5289(3) 0.0411(14) Uani 1 1 d . . .
C12 C 0.2205(4) 0.2708(3) 0.5065(3) 0.0519(15) Uani 1 1 d . . .
C13 C 0.2576(5) 0.2540(3) 0.4389(3) 0.071(2) Uani 1 1 d . . .
H13A H 0.2561 0.2095 0.4237 0.085 Uiso 1 1 calc R . .
C14 C 0.2969(5) 0.3013(4) 0.3933(3) 0.074(2) Uani 1 1 d . . .
H14A H 0.3190 0.2893 0.3465 0.089 Uiso 1 1 calc R A .
C15 C 0.3036(4) 0.3646(3) 0.4159(3) 0.0613(18) Uani 1 1 d . . .
H15A H 0.3328 0.3963 0.3855 0.074 Uiso 1 1 calc R . .
C16 C 0.2681(4) 0.3835(3) 0.4832(3) 0.0447(14) Uani 1 1 d . . .
Si3 Si 0.0609(7) 0.3676(4) 0.9028(6) 0.0536(16) Uani 0.530(9) 1 d PU A 2
C17 C -0.0053(7) 0.3017(7) 0.6449(6) 0.059(2) Uani 0.530(9) 1 d PU A 2
H17A H -0.0133 0.2638 0.6127 0.088 Uiso 0.530(9) 1 calc PR A 2
H17B H -0.0680 0.3188 0.6587 0.088 Uiso 0.530(9) 1 calc PR A 2
H17C H 0.0295 0.2883 0.6885 0.088 Uiso 0.530(9) 1 calc PR A 2
C18 C 0.0100(12) 0.3719(12) 0.5112(9) 0.055(2) Uani 0.530(9) 1 d PU A 2
H18A H 0.0126 0.3288 0.4877 0.083 Uiso 0.530(9) 1 calc PR A 2
H18B H 0.0441 0.4042 0.4815 0.083 Uiso 0.530(9) 1 calc PR A 2
H18C H -0.0567 0.3855 0.5165 0.083 Uiso 0.530(9) 1 calc PR A 2
C19 C 0.0307(8) 0.4497(7) 0.6365(6) 0.057(2) Uani 0.530(9) 1 d PU A 2
H19A H 0.0586 0.4847 0.6068 0.086 Uiso 0.530(9) 1 calc PR A 2
H19B H 0.0556 0.4528 0.6861 0.086 Uiso 0.530(9) 1 calc PR A 2
H19C H -0.0387 0.4545 0.6373 0.086 Uiso 0.530(9) 1 calc PR A 2
Si3A Si 0.0730(8) 0.3907(5) 0.9007(6) 0.0517(17) Uani 0.470(9) 1 d PU A 1
C17A C -0.0017(8) 0.3499(8) 0.6679(6) 0.057(2) Uani 0.470(9) 1 d PU A 1
H17D H 0.0156 0.3666 0.7159 0.085 Uiso 0.470(9) 1 calc PR A 1
H17E H 0.0096 0.3025 0.6660 0.085 Uiso 0.470(9) 1 calc PR A 1
H17F H -0.0692 0.3588 0.6586 0.085 Uiso 0.470(9) 1 calc PR A 1
C18A C 0.0285(14) 0.3700(13) 0.4983(10) 0.056(2) Uani 0.470(9) 1 d PU A 1
H18D H 0.0000 0.3261 0.4968 0.084 Uiso 0.470(9) 1 calc PR A 1
H18E H 0.0839 0.3714 0.4660 0.084 Uiso 0.470(9) 1 calc PR A 1
H18F H -0.0185 0.4026 0.4825 0.084 Uiso 0.470(9) 1 calc PR A 1
C19A C 0.0698(10) 0.4806(7) 0.6180(7) 0.058(2) Uani 0.470(9) 1 d PU A 1
H19D H 0.0944 0.4888 0.6669 0.087 Uiso 0.470(9) 1 calc PR A 1
H19E H 0.0046 0.4975 0.6142 0.087 Uiso 0.470(9) 1 calc PR A 1
H19F H 0.1104 0.5028 0.5824 0.087 Uiso 0.470(9) 1 calc PR A 1
C21 C 0.2268(3) 0.3364(3) 0.9717(2) 0.0388(13) Uani 1 1 d . A .
C22 C 0.2204(4) 0.2717(3) 0.9938(3) 0.0511(15) Uani 1 1 d . . .
C23 C 0.2578(4) 0.2542(3) 1.0618(3) 0.0674(19) Uani 1 1 d . A .
H23A H 0.2560 0.2097 1.0768 0.081 Uiso 1 1 calc R . .
C24 C 0.2968(5) 0.3006(4) 1.1067(3) 0.076(2) Uani 1 1 d . . .
H24A H 0.3193 0.2885 1.1534 0.091 Uiso 1 1 calc R A .
C25 C 0.3029(4) 0.3643(3) 1.0838(3) 0.0594(17) Uani 1 1 d . A .
H25A H 0.3317 0.3961 1.1145 0.071 Uiso 1 1 calc R . .
C26 C 0.2679(4) 0.3838(3) 1.0165(3) 0.0447(14) Uani 1 1 d . . .
Si4 Si 0.0631(8) 0.3671(4) 0.5968(7) 0.0559(17) Uani 0.528(9) 1 d PU A 2
C27 C 0.0109(11) 0.3728(11) 0.9871(8) 0.057(2) Uani 0.528(9) 1 d PU A 2
H27A H 0.0190 0.3309 1.0125 0.085 Uiso 0.528(9) 1 calc PR A 2
H27B H -0.0572 0.3826 0.9825 0.085 Uiso 0.528(9) 1 calc PR A 2
H27C H 0.0422 0.4078 1.0147 0.085 Uiso 0.528(9) 1 calc PR A 2
C28 C -0.0053(7) 0.3004(7) 0.8567(6) 0.059(2) Uani 0.528(9) 1 d PU A 2
H28A H -0.0059 0.2614 0.8878 0.088 Uiso 0.528(9) 1 calc PR A 2
H28B H 0.0260 0.2899 0.8106 0.088 Uiso 0.528(9) 1 calc PR A 2
H28C H -0.0709 0.3146 0.8474 0.088 Uiso 0.528(9) 1 calc PR A 2
C29 C 0.0298(8) 0.4498(7) 0.8619(6) 0.057(2) Uani 0.528(9) 1 d PU A 2
H29A H 0.0603 0.4848 0.8900 0.086 Uiso 0.528(9) 1 calc PR A 2
H29B H -0.0395 0.4558 0.8629 0.086 Uiso 0.528(9) 1 calc PR A 2
H29C H 0.0524 0.4515 0.8117 0.086 Uiso 0.528(9) 1 calc PR A 2
Si4A Si 0.0698(9) 0.3903(5) 0.5999(7) 0.0549(18) Uani 0.472(9) 1 d PU A 1
C27A C 0.0279(13) 0.3685(13) 1.0028(9) 0.057(2) Uani 0.472(9) 1 d PU A 1
H27D H 0.0734 0.3859 1.0382 0.086 Uiso 0.472(9) 1 calc PR A 1
H27E H 0.0234 0.3207 1.0081 0.086 Uiso 0.472(9) 1 calc PR A 1
H27F H -0.0348 0.3882 1.0111 0.086 Uiso 0.472(9) 1 calc PR A 1
C28A C -0.0036(8) 0.3489(8) 0.8321(6) 0.058(2) Uani 0.472(9) 1 d PU A 1
H28D H 0.0145 0.3635 0.7834 0.088 Uiso 0.472(9) 1 calc PR A 1
H28E H -0.0705 0.3600 0.8411 0.088 Uiso 0.472(9) 1 calc PR A 1
H28F H 0.0050 0.3013 0.8359 0.088 Uiso 0.472(9) 1 calc PR A 1
C29A C 0.0709(10) 0.4799(7) 0.8810(7) 0.058(2) Uani 0.472(9) 1 d PU A 1
H29D H 0.0917 0.4875 0.8310 0.087 Uiso 0.472(9) 1 calc PR A 1
H29E H 0.1139 0.5028 0.9143 0.087 Uiso 0.472(9) 1 calc PR A 1
H29F H 0.0060 0.4967 0.8873 0.087 Uiso 0.472(9) 1 calc PR A 1
Li2 Li 0.4513(7) 0.4115(5) 0.7493(5) 0.056(3) Uani 1 1 d . . .
O2 O 0.454(3) 0.5074(14) 0.7469(12) 0.055(4) Uani 0.502(13) 1 d PDU B 2
C35 C 0.4132(13) 0.5466(7) 0.6895(8) 0.072(4) Uani 0.502(13) 1 d PDU B 2
H35A H 0.4432 0.5356 0.6425 0.087 Uiso 0.502(13) 1 calc PR B 2
H35B H 0.3438 0.5387 0.6857 0.087 Uiso 0.502(13) 1 calc PR B 2
C36 C 0.4318(15) 0.6138(9) 0.7084(10) 0.094(5) Uani 0.502(13) 1 d PDU B 2
H36A H 0.3714 0.6363 0.7206 0.113 Uiso 0.502(13) 1 calc PR B 2
H36B H 0.4613 0.6369 0.6668 0.113 Uiso 0.502(13) 1 calc PR B 2
C37 C 0.4981(17) 0.6158(9) 0.7727(11) 0.097(5) Uani 0.502(13) 1 d PDU B 2
H37A H 0.5653 0.6213 0.7574 0.116 Uiso 0.502(13) 1 calc PR B 2
H37B H 0.4807 0.6513 0.8068 0.116 Uiso 0.502(13) 1 calc PR B 2
C38 C 0.4811(17) 0.5489(9) 0.8053(9) 0.098(5) Uani 0.502(13) 1 d PDU B 2
H38A H 0.5399 0.5323 0.8286 0.118 Uiso 0.502(13) 1 calc PR B 2
H38B H 0.4300 0.5510 0.8423 0.118 Uiso 0.502(13) 1 calc PR B 2
O2A O 0.454(3) 0.5061(14) 0.7535(12) 0.055(4) Uani 0.498(13) 1 d PDU B 1
C35A C 0.4777(17) 0.5480(9) 0.6954(9) 0.095(5) Uani 0.498(13) 1 d PDU B 1
H35C H 0.4269 0.5464 0.6583 0.114 Uiso 0.498(13) 1 calc PR B 1
H35D H 0.5379 0.5333 0.6727 0.114 Uiso 0.498(13) 1 calc PR B 1
C36A C 0.4884(17) 0.6159(9) 0.7223(11) 0.095(5) Uani 0.498(13) 1 d PDU B 1
H36C H 0.4582 0.6475 0.6887 0.114 Uiso 0.498(13) 1 calc PR B 1
H36D H 0.5565 0.6274 0.7279 0.114 Uiso 0.498(13) 1 calc PR B 1
C37A C 0.4376(15) 0.6158(8) 0.7959(8) 0.082(4) Uani 0.498(13) 1 d PDU B 1
H37C H 0.4796 0.6335 0.8344 0.098 Uiso 0.498(13) 1 calc PR B 1
H37D H 0.3787 0.6425 0.7940 0.098 Uiso 0.498(13) 1 calc PR B 1
C38A C 0.4155(13) 0.5473(7) 0.8093(8) 0.073(4) Uani 0.498(13) 1 d PDU B 1
H38C H 0.4421 0.5341 0.8568 0.088 Uiso 0.498(13) 1 calc PR B 1
H38D H 0.3455 0.5416 0.8113 0.088 Uiso 0.498(13) 1 calc PR B 1
Li1 Li 0.4063(7) 0.2693(5) 0.7493(5) 0.060(3) Uani 1 1 d . A .
O1 O 0.4711(7) 0.1877(5) 0.7510(4) 0.044(3) Uiso 0.510(17) 1 d PD A 2
C31 C 0.5021(14) 0.1524(9) 0.8120(8) 0.094(6) Uiso 0.510(17) 1 d PD A 2
H31A H 0.4473 0.1300 0.8350 0.113 Uiso 0.510(17) 1 calc PR A 2
H31B H 0.5301 0.1830 0.8479 0.113 Uiso 0.510(17) 1 calc PR A 2
C32 C 0.5725(12) 0.1045(8) 0.7902(7) 0.076(5) Uiso 0.510(17) 1 d PD A 2
H32A H 0.5430 0.0605 0.7855 0.091 Uiso 0.510(17) 1 calc PR A 2
H32B H 0.6243 0.1020 0.8266 0.091 Uiso 0.510(17) 1 calc PR A 2
C33 C 0.6107(12) 0.1269(9) 0.7189(8) 0.080(5) Uiso 0.510(17) 1 d PD A 2
H33A H 0.6720 0.1501 0.7258 0.097 Uiso 0.510(17) 1 calc PR A 2
H33B H 0.6215 0.0888 0.6867 0.097 Uiso 0.510(17) 1 calc PR A 2
C34 C 0.5398(9) 0.1716(7) 0.6865(5) 0.048(4) Uiso 0.510(17) 1 d PD A 2
H34A H 0.5052 0.1499 0.6464 0.057 Uiso 0.510(17) 1 calc PR A 2
H34B H 0.5706 0.2120 0.6679 0.057 Uiso 0.510(17) 1 calc PR A 2
O1A O 0.5037(8) 0.2048(5) 0.7492(4) 0.039(3) Uiso 0.490(17) 1 d PD A 1
C31A C 0.5398(10) 0.1730(7) 0.8137(6) 0.043(4) Uiso 0.490(17) 1 d PD A 1
H31C H 0.4890 0.1487 0.8396 0.051 Uiso 0.490(17) 1 calc PR A 1
H31D H 0.5697 0.2048 0.8472 0.051 Uiso 0.490(17) 1 calc PR A 1
C32A C 0.6110(13) 0.1278(10) 0.7818(9) 0.084(6) Uiso 0.490(17) 1 d PD A 1
H32C H 0.6229 0.0903 0.8147 0.100 Uiso 0.490(17) 1 calc PR A 1
H32D H 0.6720 0.1511 0.7734 0.100 Uiso 0.490(17) 1 calc PR A 1
C33A C 0.5697(13) 0.1041(9) 0.7107(7) 0.081(5) Uiso 0.490(17) 1 d PD A 1
H33C H 0.6204 0.0998 0.6737 0.097 Uiso 0.490(17) 1 calc PR A 1
H33D H 0.5385 0.0609 0.7171 0.097 Uiso 0.490(17) 1 calc PR A 1
C34A C 0.5003(14) 0.1537(8) 0.6889(8) 0.085(5) Uiso 0.490(17) 1 d PD A 1
H34C H 0.4358 0.1343 0.6848 0.102 Uiso 0.490(17) 1 calc PR A 1
H34D H 0.5179 0.1734 0.6417 0.102 Uiso 0.490(17) 1 calc PR A 1
C121 C 0.1785(4) 0.2174(3) 0.5536(3) 0.0609(17) Uani 1 1 d . A .
H12A H 0.1498 0.2387 0.5974 0.073 Uiso 1 1 calc R . .
C122 C 0.0994(5) 0.1790(3) 0.5143(4) 0.091(2) Uani 1 1 d . . .
H12B H 0.0527 0.2099 0.4944 0.136 Uiso 1 1 calc R A .
H12C H 0.0678 0.1495 0.5487 0.136 Uiso 1 1 calc R . .
H12D H 0.1274 0.1532 0.4748 0.136 Uiso 1 1 calc R . .
C123 C 0.2588(5) 0.1708(3) 0.5794(3) 0.083(2) Uani 1 1 d . . .
H12E H 0.3096 0.1965 0.6022 0.124 Uiso 1 1 calc R A .
H12F H 0.2846 0.1468 0.5377 0.124 Uiso 1 1 calc R . .
H12G H 0.2329 0.1395 0.6146 0.124 Uiso 1 1 calc R . .
C161 C 0.2776(4) 0.4550(3) 0.5046(3) 0.0525(15) Uani 1 1 d . A .
H16A H 0.2540 0.4596 0.5555 0.063 Uiso 1 1 calc R . .
C162 C 0.2168(5) 0.4999(3) 0.4560(4) 0.083(2) Uani 1 1 d . . .
H16B H 0.1500 0.4862 0.4585 0.124 Uiso 1 1 calc R A .
H16C H 0.2392 0.4968 0.4058 0.124 Uiso 1 1 calc R . .
H16D H 0.2226 0.5454 0.4728 0.124 Uiso 1 1 calc R . .
C163 C 0.3815(4) 0.4771(3) 0.5029(3) 0.075(2) Uani 1 1 d . . .
H16E H 0.4197 0.4482 0.5339 0.113 Uiso 1 1 calc R A .
H16F H 0.3861 0.5224 0.5208 0.113 Uiso 1 1 calc R . .
H16G H 0.4054 0.4751 0.4531 0.113 Uiso 1 1 calc R . .
C221 C 0.1798(4) 0.2176(3) 0.9466(3) 0.0635(17) Uani 1 1 d . A .
H22A H 0.1508 0.2387 0.9028 0.076 Uiso 1 1 calc R . .
C222 C 0.1000(5) 0.1784(4) 0.9862(4) 0.092(2) Uani 1 1 d . . .
H22B H 0.0712 0.1469 0.9524 0.138 Uiso 1 1 calc R A .
H22C H 0.0510 0.2088 1.0037 0.138 Uiso 1 1 calc R . .
H22D H 0.1275 0.1546 1.0274 0.138 Uiso 1 1 calc R . .
C223 C 0.2575(5) 0.1698(3) 0.9204(4) 0.083(2) Uani 1 1 d . . .
H22E H 0.3086 0.1946 0.8967 0.124 Uiso 1 1 calc R A .
H22F H 0.2298 0.1386 0.8859 0.124 Uiso 1 1 calc R . .
H22G H 0.2835 0.1458 0.9620 0.124 Uiso 1 1 calc R . .
C261 C 0.2785(4) 0.4554(3) 0.9953(3) 0.0546(16) Uani 1 1 d . A .
H26A H 0.2550 0.4604 0.9444 0.066 Uiso 1 1 calc R . .
C262 C 0.2171(5) 0.4993(3) 1.0444(4) 0.084(2) Uani 1 1 d . . .
H26B H 0.1495 0.4899 1.0357 0.127 Uiso 1 1 calc R A .
H26C H 0.2300 0.5455 1.0333 0.127 Uiso 1 1 calc R . .
H26D H 0.2325 0.4905 1.0953 0.127 Uiso 1 1 calc R . .
C263 C 0.3822(4) 0.4771(3) 0.9973(3) 0.0708(19) Uani 1 1 d . . .
H26E H 0.4202 0.4485 0.9659 0.106 Uiso 1 1 calc R A .
H26F H 0.4061 0.4743 1.0471 0.106 Uiso 1 1 calc R . .
H26G H 0.3870 0.5226 0.9802 0.106 Uiso 1 1 calc R . .
O3 O 0.592(2) 0.4010(13) 0.7461(14) 0.070(4) Uani 0.512(7) 1 d PDU B 2
C39 C 0.6514(9) 0.4322(9) 0.7955(8) 0.102(4) Uani 0.512(7) 1 d PDU B 2
H39A H 0.6378 0.4170 0.8454 0.123 Uiso 0.512(7) 1 calc PR B 2
H39B H 0.6421 0.4804 0.7936 0.123 Uiso 0.512(7) 1 calc PR B 2
C40 C 0.7495(10) 0.4148(9) 0.7743(12) 0.105(4) Uani 0.512(7) 1 d PDU B 2
H40A H 0.7930 0.4143 0.8165 0.126 Uiso 0.512(7) 1 calc PR B 2
H40B H 0.7747 0.4452 0.7370 0.126 Uiso 0.512(7) 1 calc PR B 2
C41 C 0.7331(12) 0.3412(8) 0.7416(9) 0.084(4) Uani 0.512(7) 1 d PDU B 2
H41A H 0.7814 0.3298 0.7045 0.100 Uiso 0.512(7) 1 calc PR B 2
H41B H 0.7329 0.3074 0.7802 0.100 Uiso 0.512(7) 1 calc PR B 2
C42 C 0.6440(9) 0.3499(9) 0.7117(10) 0.104(4) Uani 0.512(7) 1 d PDU B 2
H42A H 0.6078 0.3083 0.7157 0.125 Uiso 0.512(7) 1 calc PR B 2
H42B H 0.6510 0.3603 0.6595 0.125 Uiso 0.512(7) 1 calc PR B 2
O3A O 0.592(2) 0.4017(13) 0.7545(15) 0.066(4) Uani 0.488(7) 1 d PDU B 1
C39A C 0.6423(10) 0.3492(9) 0.7885(11) 0.109(5) Uani 0.488(7) 1 d PDU B 1
H39C H 0.6249 0.3068 0.7658 0.130 Uiso 0.488(7) 1 calc PR B 1
H39D H 0.6261 0.3471 0.8407 0.130 Uiso 0.488(7) 1 calc PR B 1
C40A C 0.7423(12) 0.3617(12) 0.7794(12) 0.109(5) Uani 0.488(7) 1 d PDU B 1
H40C H 0.7789 0.3203 0.7765 0.131 Uiso 0.488(7) 1 calc PR B 1
H40D H 0.7676 0.3887 0.8196 0.131 Uiso 0.488(7) 1 calc PR B 1
C41A C 0.7456(9) 0.3984(9) 0.7089(8) 0.079(4) Uani 0.488(7) 1 d PDU B 1
H41C H 0.7986 0.4304 0.7086 0.095 Uiso 0.488(7) 1 calc PR B 1
H41D H 0.7537 0.3678 0.6676 0.095 Uiso 0.488(7) 1 calc PR B 1
C42A C 0.6516(9) 0.4326(9) 0.7047(9) 0.095(4) Uani 0.488(7) 1 d PDU B 1
H42C H 0.6589 0.4797 0.7170 0.114 Uiso 0.488(7) 1 calc PR B 1
H42D H 0.6249 0.4292 0.6552 0.114 Uiso 0.488(7) 1 calc PR B 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N2 1.732(4) . ?
Si1 S2 2.0492(19) . ?
Si1 S3 2.171(2) . ?
Si1 S4 2.198(2) . ?
Si1 Li1 2.980(10) . ?
Si2 N1 1.729(4) . ?
Si2 S1 2.049(2) . ?
Si2 S3 2.174(2) . ?
Si2 S4 2.196(2) . ?
Si2 Li1 2.964(9) . ?
S1 Li1 2.436(10) . ?
S1 Li2 2.491(10) . ?
S2 Li1 2.458(10) . ?
S2 Li2 2.515(10) . ?
S4 Li1 2.554(10) . ?
N1 C11 1.456(6) . ?
N1 Si4 1.754(12) . ?
N1 Si4A 1.789(13) . ?
N2 C21 1.464(6) . ?
N2 Si3A 1.748(13) . ?
N2 Si3 1.785(11) . ?
C11 C12 1.402(7) . ?
C11 C16 1.401(7) . ?
C12 C13 1.393(8) . ?
C12 C121 1.512(8) . ?
C13 C14 1.392(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.357(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(7) . ?
C15 H15A 0.9500 . ?
C16 C161 1.514(8) . ?
Si3 C27 1.711(19) . ?
Si3 C28 1.859(15) . ?
Si3 C29 1.887(15) . ?
C17 Si4 1.865(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si4 1.75(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si4 1.892(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Si3A C29A 1.854(17) . ?
Si3A C28A 1.865(16) . ?
Si3A C27A 2.04(2) . ?
C17A Si4A 1.805(18) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A Si4A 2.00(2) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A Si4A 1.870(18) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C21 C22 1.381(7) . ?
C21 C26 1.396(7) . ?
C22 C23 1.405(7) . ?
C22 C221 1.515(8) . ?
C23 C24 1.370(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.369(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.392(7) . ?
C25 H25A 0.9500 . ?
C26 C261 1.517(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
Li2 O2A 1.93(3) . ?
Li2 O2 1.95(3) . ?
Li2 O3 1.98(3) . ?
Li2 O3A 1.99(3) . ?
Li2 Li1 2.964(15) . ?
O2 C38 1.42(3) . ?
O2 C35 1.44(2) . ?
C35 C36 1.437(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.507(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.508(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O2A C35A 1.41(2) . ?
O2A C38A 1.44(2) . ?
C35A C36A 1.476(18) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37A 1.534(19) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.449(17) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
Li1 O1 1.896(13) . ?
Li1 O1A 1.897(12) . ?
O1 C31 1.404(14) . ?
O1 C34 1.566(14) . ?
C31 C32 1.446(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.492(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.474(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O1A C31A 1.446(11) . ?
O1A C34A 1.524(16) . ?
C31A C32A 1.481(16) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.512(18) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.460(16) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C121 C122 1.539(7) . ?
C121 C123 1.549(8) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C163 1.528(7) . ?
C161 C162 1.539(7) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C221 C223 1.540(8) . ?
C221 C222 1.559(8) . ?
C221 H22A 1.0000 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C261 C263 1.522(7) . ?
C261 C262 1.537(8) . ?
C261 H26A 1.0000 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C263 H26G 0.9800 . ?
O3 C39 1.39(3) . ?
O3 C42 1.42(2) . ?
C39 C40 1.475(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.632(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.378(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O3A C42A 1.39(3) . ?
O3A C39A 1.43(2) . ?
C39A C40A 1.436(18) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41A 1.501(19) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C42A 1.494(15) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 S2 113.19(14) . . ?
N2 Si1 S3 110.65(16) . . ?
S2 Si1 S3 113.97(9) . . ?
N2 Si1 S4 114.77(16) . . ?
S2 Si1 S4 109.86(9) . . ?
S3 Si1 S4 92.87(7) . . ?
N2 Si1 Li1 146.8(3) . . ?
S2 Si1 Li1 54.83(18) . . ?
S3 Si1 Li1 102.1(2) . . ?
S4 Si1 Li1 56.72(19) . . ?
N1 Si2 S1 113.39(15) . . ?
N1 Si2 S3 110.83(16) . . ?
S1 Si2 S3 113.95(8) . . ?
N1 Si2 S4 114.30(16) . . ?
S1 Si2 S4 109.95(8) . . ?
S3 Si2 S4 92.82(7) . . ?
N1 Si2 Li1 146.1(3) . . ?
S1 Si2 Li1 54.5(2) . . ?
S3 Si2 Li1 102.5(2) . . ?
S4 Si2 Li1 57.0(2) . . ?
Si2 S1 Li1 82.3(2) . . ?
Si2 S1 Li2 91.1(2) . . ?
Li1 S1 Li2 74.0(3) . . ?
Si1 S2 Li1 82.2(2) . . ?
Si1 S2 Li2 90.9(2) . . ?
Li1 S2 Li2 73.2(3) . . ?
Si1 S3 Si2 82.38(7) . . ?
Si2 S4 Si1 81.28(7) . . ?
Si2 S4 Li1 76.8(2) . . ?
Si1 S4 Li1 77.3(2) . . ?
C11 N1 Si2 116.3(3) . . ?
C11 N1 Si4 113.5(5) . . ?
Si2 N1 Si4 129.1(5) . . ?
C11 N1 Si4A 118.0(5) . . ?
Si2 N1 Si4A 125.4(5) . . ?
Si4 N1 Si4A 15.7(5) . . ?
C21 N2 Si1 116.4(3) . . ?
C21 N2 Si3A 118.0(5) . . ?
Si1 N2 Si3A 125.4(4) . . ?
C21 N2 Si3 113.8(4) . . ?
Si1 N2 Si3 128.5(4) . . ?
Si3A N2 Si3 16.3(4) . . ?
C12 C11 C16 120.0(5) . . ?
C12 C11 N1 119.5(5) . . ?
C16 C11 N1 120.5(5) . . ?
C13 C12 C11 118.3(6) . . ?
C13 C12 C121 118.9(6) . . ?
C11 C12 C121 122.8(5) . . ?
C14 C13 C12 121.3(6) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C15 C16 C11 119.7(6) . . ?
C15 C16 C161 117.9(5) . . ?
C11 C16 C161 122.4(5) . . ?
C27 Si3 N2 115.1(7) . . ?
C27 Si3 C28 104.8(10) . . ?
N2 Si3 C28 113.3(7) . . ?
C27 Si3 C29 102.3(9) . . ?
N2 Si3 C29 109.9(6) . . ?
C28 Si3 C29 110.8(7) . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 Si3A C29A 114.2(7) . . ?
N2 Si3A C28A 110.6(7) . . ?
C29A Si3A C28A 107.8(8) . . ?
N2 Si3A C27A 100.7(7) . . ?
C29A Si3A C27A 113.2(10) . . ?
C28A Si3A C27A 110.3(9) . . ?
C22 C21 C26 120.8(5) . . ?
C22 C21 N2 119.9(5) . . ?
C26 C21 N2 119.2(5) . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 C221 123.2(5) . . ?
C23 C22 C221 118.0(6) . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 121.6(6) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C25 C26 C21 118.4(6) . . ?
C25 C26 C261 118.0(5) . . ?
C21 C26 C261 123.6(5) . . ?
C18 Si4 N1 116.6(8) . . ?
C18 Si4 C17 104.5(10) . . ?
N1 Si4 C17 114.0(7) . . ?
C18 Si4 C19 101.4(9) . . ?
N1 Si4 C19 110.4(6) . . ?
C17 Si4 C19 109.1(8) . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 Si4A C17A 109.9(8) . . ?
N1 Si4A C19A 113.0(8) . . ?
C17A Si4A C19A 108.8(9) . . ?
N1 Si4A C18A 100.0(8) . . ?
C17A Si4A C18A 113.3(10) . . ?
C19A Si4A C18A 111.7(11) . . ?
O2A Li2 O2 3.6(13) . . ?
O2A Li2 O3 95.0(16) . . ?
O2 Li2 O3 95.2(15) . . ?
O2A Li2 O3A 94.4(16) . . ?
O2 Li2 O3A 94.9(16) . . ?
O3 Li2 O3A 4.5(15) . . ?
O2A Li2 S1 127.2(9) . . ?
O2 Li2 S1 123.7(9) . . ?
O3 Li2 S1 100.6(9) . . ?
O3A Li2 S1 104.4(9) . . ?
O2A Li2 S2 122.5(9) . . ?
O2 Li2 S2 125.9(9) . . ?
O3 Li2 S2 103.3(9) . . ?
O3A Li2 S2 100.0(8) . . ?
S1 Li2 S2 102.3(4) . . ?
O2A Li2 Li1 168.7(14) . . ?
O2 Li2 Li1 168.6(14) . . ?
O3 Li2 Li1 96.1(9) . . ?
O3A Li2 Li1 96.5(9) . . ?
S1 Li2 Li1 52.2(3) . . ?
S2 Li2 Li1 52.5(3) . . ?
C38 O2 C35 110(2) . . ?
C38 O2 Li2 125.5(18) . . ?
C35 O2 Li2 124(2) . . ?
C36 C35 O2 106.1(16) . . ?
C36 C35 H35A 110.5 . . ?
O2 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
O2 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 C37 109.1(14) . . ?
C35 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C38 C37 C36 101.1(14) . . ?
C38 C37 H37A 111.5 . . ?
C36 C37 H37A 111.5 . . ?
C38 C37 H37B 111.5 . . ?
C36 C37 H37B 111.5 . . ?
H37A C37 H37B 109.4 . . ?
O2 C38 C37 106.1(17) . . ?
O2 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
O2 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C35A O2A C38A 106(2) . . ?
C35A O2A Li2 125.4(17) . . ?
C38A O2A Li2 127(2) . . ?
O2A C35A C36A 109.6(18) . . ?
O2A C35A H35C 109.7 . . ?
C36A C35A H35C 109.7 . . ?
O2A C35A H35D 109.7 . . ?
C36A C35A H35D 109.7 . . ?
H35C C35A H35D 108.2 . . ?
C35A C36A C37A 104.4(14) . . ?
C35A C36A H36C 110.9 . . ?
C37A C36A H36C 110.9 . . ?
C35A C36A H36D 110.9 . . ?
C37A C36A H36D 110.9 . . ?
H36C C36A H36D 108.9 . . ?
C38A C37A C36A 104.5(13) . . ?
C38A C37A H37C 110.8 . . ?
C36A C37A H37C 110.8 . . ?
C38A C37A H37D 110.8 . . ?
C36A C37A H37D 110.8 . . ?
H37C C37A H37D 108.9 . . ?
O2A C38A C37A 111.1(17) . . ?
O2A C38A H38C 109.4 . . ?
C37A C38A H38C 109.4 . . ?
O2A C38A H38D 109.4 . . ?
C37A C38A H38D 109.4 . . ?
H38C C38A H38D 108.0 . . ?
O1 Li1 O1A 17.5(3) . . ?
O1 Li1 S1 123.7(5) . . ?
O1A Li1 S1 115.7(5) . . ?
O1 Li1 S2 121.6(5) . . ?
O1A Li1 S2 115.5(5) . . ?
S1 Li1 S2 105.6(4) . . ?
O1 Li1 S4 120.1(6) . . ?
O1A Li1 S4 137.5(7) . . ?
S1 Li1 S4 88.3(3) . . ?
S2 Li1 S4 87.8(3) . . ?
O1 Li1 Li2 139.1(6) . . ?
O1A Li1 Li2 121.6(6) . . ?
S1 Li1 Li2 53.9(3) . . ?
S2 Li1 Li2 54.3(3) . . ?
S4 Li1 Li2 100.8(4) . . ?
O1 Li1 Si2 145.2(5) . . ?
O1A Li1 Si2 151.1(5) . . ?
S1 Li1 Si2 43.23(15) . . ?
S2 Li1 Si2 92.0(3) . . ?
S4 Li1 Si2 46.17(15) . . ?
Li2 Li1 Si2 66.6(3) . . ?
O1 Li1 Si1 143.3(6) . . ?
O1A Li1 Si1 150.7(5) . . ?
S1 Li1 Si1 92.2(3) . . ?
S2 Li1 Si1 42.95(17) . . ?
S4 Li1 Si1 46.00(17) . . ?
Li2 Li1 Si1 66.7(3) . . ?
Si2 Li1 Si1 57.56(18) . . ?
C31 O1 C34 108.1(9) . . ?
C31 O1 Li1 127.6(9) . . ?
C34 O1 Li1 117.8(8) . . ?
O1 C31 C32 109.5(12) . . ?
O1 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
O1 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 106.5(12) . . ?
C31 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C34 C33 C32 107.7(11) . . ?
C34 C33 H33A 110.2 . . ?
C32 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 O1 103.7(9) . . ?
C33 C34 H34A 111.0 . . ?
O1 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
O1 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C31A O1A C34A 107.8(9) . . ?
C31A O1A Li1 124.2(7) . . ?
C34A O1A Li1 116.8(9) . . ?
O1A C31A C32A 100.8(10) . . ?
O1A C31A H31C 111.6 . . ?
C32A C31A H31C 111.6 . . ?
O1A C31A H31D 111.6 . . ?
C32A C31A H31D 111.6 . . ?
H31C C31A H31D 109.4 . . ?
C31A C32A C33A 106.6(12) . . ?
C31A C32A H32C 110.4 . . ?
C33A C32A H32C 110.4 . . ?
C31A C32A H32D 110.4 . . ?
C33A C32A H32D 110.4 . . ?
H32C C32A H32D 108.6 . . ?
C34A C33A C32A 105.9(12) . . ?
C34A C33A H33C 110.6 . . ?
C32A C33A H33C 110.6 . . ?
C34A C33A H33D 110.6 . . ?
C32A C33A H33D 110.6 . . ?
H33C C33A H33D 108.7 . . ?
C33A C34A O1A 104.5(11) . . ?
C33A C34A H34C 110.9 . . ?
O1A C34A H34C 110.9 . . ?
C33A C34A H34D 110.9 . . ?
O1A C34A H34D 110.9 . . ?
H34C C34A H34D 108.9 . . ?
C12 C121 C122 112.1(5) . . ?
C12 C121 C123 109.5(5) . . ?
C122 C121 C123 111.0(5) . . ?
C12 C121 H12A 108.0 . . ?
C122 C121 H12A 108.0 . . ?
C123 C121 H12A 108.0 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C16 C161 C163 111.3(5) . . ?
C16 C161 C162 111.8(4) . . ?
C163 C161 C162 110.0(5) . . ?
C16 C161 H16A 107.9 . . ?
C163 C161 H16A 107.9 . . ?
C162 C161 H16A 107.9 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C22 C221 C223 111.9(5) . . ?
C22 C221 C222 111.9(5) . . ?
C223 C221 C222 109.4(6) . . ?
C22 C221 H22A 107.8 . . ?
C223 C221 H22A 107.8 . . ?
C222 C221 H22A 107.8 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22B C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C26 C261 C263 111.6(5) . . ?
C26 C261 C262 110.7(5) . . ?
C263 C261 C262 110.7(5) . . ?
C26 C261 H26A 107.9 . . ?
C263 C261 H26A 107.9 . . ?
C262 C261 H26A 107.9 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C262 H26D 109.5 . . ?
H26B C262 H26D 109.5 . . ?
H26C C262 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C263 H26G 109.5 . . ?
H26E C263 H26G 109.5 . . ?
H26F C263 H26G 109.5 . . ?
C39 O3 C42 109(2) . . ?
C39 O3 Li2 121.9(17) . . ?
C42 O3 Li2 127.2(18) . . ?
O3 C39 C40 106.1(15) . . ?
O3 C39 H39A 110.5 . . ?
C40 C39 H39A 110.5 . . ?
O3 C39 H39B 110.5 . . ?
C40 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C39 C40 C41 100.8(12) . . ?
C39 C40 H40A 111.6 . . ?
C41 C40 H40A 111.6 . . ?
C39 C40 H40B 111.6 . . ?
C41 C40 H40B 111.6 . . ?
H40A C40 H40B 109.4 . . ?
C42 C41 C40 99.1(13) . . ?
C42 C41 H41A 111.9 . . ?
C40 C41 H41A 112.0 . . ?
C42 C41 H41B 111.9 . . ?
C40 C41 H41B 111.9 . . ?
H41A C41 H41B 109.6 . . ?
C41 C42 O3 112.4(16) . . ?
C41 C42 H42A 109.1 . . ?
O3 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
O3 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42A O3A C39A 109(2) . . ?
C42A O3A Li2 121.3(17) . . ?
C39A O3A Li2 126.0(18) . . ?
O3A C39A C40A 107.4(17) . . ?
O3A C39A H39C 110.2 . . ?
C40A C39A H39C 110.2 . . ?
O3A C39A H39D 110.2 . . ?
C40A C39A H39D 110.2 . . ?
H39C C39A H39D 108.5 . . ?
C39A C40A C41A 102.7(14) . . ?
C39A C40A H40C 111.2 . . ?
C41A C40A H40C 111.2 . . ?
C39A C40A H40D 111.2 . . ?
C41A C40A H40D 111.2 . . ?
H40C C40A H40D 109.1 . . ?
C42A C41A C40A 104.4(12) . . ?
C42A C41A H41C 110.9 . . ?
C40A C41A H41C 110.9 . . ?
C42A C41A H41D 110.9 . . ?
C40A C41A H41D 110.9 . . ?
H41C C41A H41D 108.9 . . ?
O3A C42A C41A 106.6(15) . . ?
O3A C42A H42C 110.4 . . ?
C41A C42A H42C 110.4 . . ?
O3A C42A H42D 110.4 . . ?
C41A C42A H42D 110.4 . . ?
H42C C42A H42D 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 973538'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H29 N S3 Si2'
_chemical_formula_weight         375.75

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)

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

_cell_length_a                   12.1294(9)
_cell_length_b                   12.0775(7)
_cell_length_c                   14.2602(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2089.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2439
_cell_measurement_theta_min      2.7701
_cell_measurement_theta_max      29.3137

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7290
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2077
_reflns_number_gt                1650
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0434P)²+1.5806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_number_reflns         2077
_refine_ls_number_parameters     162
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.0000 0.3480(2) 0.9646(7) 0.0323(7) Uani 1 2 d SD . .
C1 C 1.0000 0.2273(3) 0.9634(9) 0.0265(7) Uani 1 2 d S A .
C2 C 1.0000 0.1708(7) 1.0477(6) 0.031(2) Uani 1 2 d S . .
C3 C 1.0000 0.0574(10) 1.0475(7) 0.045(2) Uani 1 2 d S A .
H3A H 1.0000 0.0186 1.1055 0.054 Uiso 1 2 calc SR . .
C4 C 1.0000 -0.0021(3) 0.9637(10) 0.0443(11) Uani 1 2 d S . .
H4A H 1.0000 -0.0808 0.9646 0.053 Uiso 1 2 calc SR A .
C5 C 1.0000 0.0531(7) 0.8811(7) 0.036(2) Uani 1 2 d S A .
H5A H 1.0000 0.0120 0.8243 0.043 Uiso 1 2 calc SR . .
C6 C 1.0000 0.1696(8) 0.8767(6) 0.0287(19) Uani 1 2 d S . .
C7 C 1.0000 0.2283(9) 1.1459(7) 0.038(2) Uani 1 2 d S . .
H7A H 1.0000 0.3102 1.1357 0.045 Uiso 1 2 calc SR . .
C8 C 1.1031(7) 0.1986(7) 1.2017(5) 0.058(2) Uani 1 1 d . . .
H8A H 1.1008 0.2354 1.2629 0.087 Uiso 1 1 calc R A .
H8B H 1.1687 0.2230 1.1672 0.087 Uiso 1 1 calc R . .
H8C H 1.1062 0.1182 1.2107 0.087 Uiso 1 1 calc R . .
C9 C 1.0000 0.2263(9) 0.7859(7) 0.040(2) Uani 1 2 d S . .
H9A H 1.0000 0.3078 0.7983 0.048 Uiso 1 2 calc SR . .
C10 C 0.8978(8) 0.1994(7) 0.7284(5) 0.057(2) Uani 1 1 d . . .
H10A H 0.9002 0.2404 0.6691 0.085 Uiso 1 1 calc R A .
H10B H 0.8318 0.2207 0.7636 0.085 Uiso 1 1 calc R . .
H10C H 0.8957 0.1198 0.7154 0.085 Uiso 1 1 calc R . .
Si2 Si 0.8671(6) 0.4118(6) 0.9690(7) 0.0506(14) Uani 0.50 1 d PDU A 2
C11 C 0.8841(13) 0.5361(10) 1.0552(8) 0.063(2) Uani 0.50 1 d PDU A 2
H11A H 0.9170 0.5100 1.1139 0.094 Uiso 0.50 1 calc PR A 2
H11B H 0.8117 0.5687 1.0682 0.094 Uiso 0.50 1 calc PR A 2
H11C H 0.9321 0.5921 1.0268 0.094 Uiso 0.50 1 calc PR A 2
C12 C 0.8320(15) 0.4869(12) 0.8585(10) 0.064(2) Uani 0.50 1 d PDU A 2
H12A H 0.8289 0.4341 0.8063 0.097 Uiso 0.50 1 calc PR A 2
H12B H 0.8885 0.5428 0.8456 0.097 Uiso 0.50 1 calc PR A 2
H12C H 0.7601 0.5230 0.8655 0.097 Uiso 0.50 1 calc PR A 2
C13 C 0.7548(12) 0.3151(10) 0.9887(12) 0.060(2) Uani 0.50 1 d PDU A 2
H13A H 0.7688 0.2467 0.9537 0.090 Uiso 0.50 1 calc PR A 2
H13B H 0.6855 0.3482 0.9673 0.090 Uiso 0.50 1 calc PR A 2
H13C H 0.7496 0.2982 1.0558 0.090 Uiso 0.50 1 calc PR A 2
Si1 Si 0.8771(6) 0.4141(6) 0.9618(5) 0.0444(12) Uani 0.50 1 d PDU A 1
S1 S 0.8473(5) 0.5074(5) 1.0844(3) 0.0788(12) Uani 0.50 1 d PDU A 1
H1 H 0.740(3) 0.532(7) 1.077(5) 0.05(2) Uiso 0.50 1 d PD B 1
S2 S 0.8637(5) 0.5237(4) 0.8479(3) 0.0830(14) Uani 0.50 1 d PDU A 1
H2 H 0.851(7) 0.444(4) 0.786(4) 0.04(2) Uiso 0.50 1 d PD C 1
S3 S 0.7546(3) 0.2912(3) 0.9600(5) 0.0609(8) Uani 0.50 1 d PDU A 1
H3 H 0.769(6) 0.225(6) 1.034(4) 0.05(2) Uiso 0.50 1 d PD D 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.457(4) . ?
N1 Si1 1.692(7) 4_755 ?
N1 Si1 1.692(7) . ?
N1 Si2 1.788(8) 4_755 ?
N1 Si2 1.788(8) . ?
C1 C2 1.384(15) . ?
C1 C6 1.419(14) . ?
C2 C3 1.369(15) . ?
C2 C7 1.563(13) . ?
C3 C4 1.396(16) . ?
C3 H3A 0.9500 . ?
C4 C5 1.354(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.409(13) . ?
C5 H5A 0.9500 . ?
C6 C9 1.464(14) . ?
C7 C8 1.525(10) . ?
C7 C8 1.525(10) 4_755 ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.521(11) . ?
C9 C10 1.521(11) 4_755 ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Si2 C13 1.816(10) . ?
Si2 C12 1.867(10) . ?
Si2 C11 1.952(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H2 1.18(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H3 1.28(5) . ?
Si1 S3 2.101(7) . ?
Si1 S2 2.101(8) . ?
Si1 S1 2.110(7) . ?
S1 H1 1.34(3) . ?
S2 H2 1.31(3) . ?
S3 H3 1.34(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Si1 118.2(3) . 4_755 ?
C1 N1 Si1 118.2(3) . . ?
Si1 N1 Si1 123.6(6) 4_755 . ?
C1 N1 Si2 115.6(3) . 4_755 ?
Si1 N1 Si2 4.2(6) 4_755 4_755 ?
Si1 N1 Si2 126.29(16) . 4_755 ?
C1 N1 Si2 115.6(3) . . ?
Si1 N1 Si2 126.29(16) 4_755 . ?
Si1 N1 Si2 4.2(6) . . ?
Si2 N1 Si2 128.7(5) 4_755 . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 N1 118.9(9) . . ?
C6 C1 N1 120.1(8) . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 C7 116.5(8) . . ?
C1 C2 C7 124.0(7) . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 122.1(8) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 116.8(9) . . ?
C5 C6 C9 120.4(8) . . ?
C1 C6 C9 122.7(8) . . ?
C8 C7 C8 110.2(10) . 4_755 ?
C8 C7 C2 111.2(6) . . ?
C8 C7 C2 111.2(6) 4_755 . ?
C8 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 4_755 . ?
C2 C7 H7A 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 C10 112.1(6) . . ?
C6 C9 C10 112.1(6) . 4_755 ?
C10 C9 C10 109.1(9) . 4_755 ?
C6 C9 H9A 107.8 . . ?
C10 C9 H9A 107.8 . . ?
C10 C9 H9A 107.8 4_755 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 Si2 C13 113.9(7) . . ?
N1 Si2 C12 112.7(8) . . ?
C13 Si2 C12 105.8(9) . . ?
N1 Si2 C11 105.0(6) . . ?
C13 Si2 C11 118.4(7) . . ?
C12 Si2 C11 100.5(8) . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C12 H2 119(4) . . ?
H12A C12 H2 19.3 . . ?
H12B C12 H2 90.2 . . ?
H12C C12 H2 117.2 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C13 H3 122(4) . . ?
H13A C13 H3 60.9 . . ?
H13B C13 H3 128.5 . . ?
H13C C13 H3 48.7 . . ?
N1 Si1 S3 106.8(4) . . ?
N1 Si1 S2 112.5(5) . . ?
S3 Si1 S2 112.4(4) . . ?
N1 Si1 S1 112.6(5) . . ?
S3 Si1 S1 105.5(4) . . ?
S2 Si1 S1 106.9(4) . . ?
Si1 S1 H1 103(3) . . ?
Si1 S2 H2 94(3) . . ?
Si1 S3 H3 109(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 979368'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_1s

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H104 Ag4 N4 S12 Si8'
_chemical_formula_weight         1922.39

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.0310(6)
_cell_length_b                   15.0658(7)
_cell_length_c                   18.8598(6)
_cell_angle_alpha                95.478(3)
_cell_angle_beta                 93.480(3)
_cell_angle_gamma                98.395(4)
_cell_volume                     4193.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7736
_cell_measurement_theta_min      2.7420
_cell_measurement_theta_max      30.2856

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37940
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.1611
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16443
_reflns_number_gt                8330
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16443
_refine_ls_number_parameters     821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   0.782
_refine_ls_restrained_S_all      0.782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.56528(3) 0.77648(3) 0.32878(2) 0.03569(12) Uani 1 1 d . . .
Ag2 Ag 0.49528(3) 0.76288(3) 0.16646(2) 0.03635(12) Uani 1 1 d . . .
Ag3 Ag 0.70698(3) 0.88845(3) 0.10783(2) 0.03700(12) Uani 1 1 d . . .
Ag4 Ag 0.76864(3) 0.92390(3) 0.28354(2) 0.03605(12) Uani 1 1 d . . .
Si1 Si 0.78156(9) 0.79551(10) 0.41808(7) 0.0237(3) Uani 1 1 d . . .
Si2 Si 0.34629(9) 0.79710(9) 0.29232(7) 0.0221(3) Uani 1 1 d . . .
Si3 Si 0.57407(9) 0.69797(9) 0.01013(7) 0.0226(3) Uani 1 1 d . . .
Si4 Si 0.86002(9) 1.10174(9) 0.17963(7) 0.0230(3) Uani 1 1 d . . .
Si11 Si 0.80607(11) 0.66482(10) 0.52885(8) 0.0414(4) Uani 1 1 d . . .
Si21 Si 0.17247(10) 0.66493(10) 0.30724(7) 0.0265(4) Uani 1 1 d . . .
Si31 Si 0.66612(9) 0.62310(9) -0.12113(7) 0.0255(4) Uani 1 1 d . . .
Si41 Si 0.66705(9) 1.14538(10) 0.19567(7) 0.0241(4) Uani 1 1 d . . .
S11 S 0.84199(9) 0.74342(9) 0.33113(6) 0.0325(4) Uani 1 1 d . . .
S12 S 0.88604(8) 0.87559(9) 0.47779(6) 0.0271(3) Uani 1 1 d . . .
S21 S 0.37594(9) 0.84264(10) 0.39843(6) 0.0365(4) Uani 1 1 d . . .
S22 S 0.38028(8) 0.90883(9) 0.23996(7) 0.0323(4) Uani 1 1 d . . .
S31 S 0.58829(9) 0.60682(9) 0.08370(7) 0.0309(3) Uani 1 1 d . . .
S32 S 0.45545(8) 0.64417(9) -0.04731(7) 0.0311(4) Uani 1 1 d . . .
S41 S 0.98456(9) 1.14665(9) 0.23048(8) 0.0405(4) Uani 1 1 d . . .
S42 S 0.87411(10) 1.12294(9) 0.07473(7) 0.0377(4) Uani 1 1 d . . .
S1 S 0.69165(9) 0.87871(9) 0.38436(7) 0.0323(4) Uani 1 1 d . . .
S2 S 0.42803(9) 0.69948(9) 0.26551(7) 0.0298(4) Uani 1 1 d . . .
S3 S 0.55711(9) 0.82169(9) 0.06353(7) 0.0298(3) Uani 1 1 d . . .
S4 S 0.83931(9) 0.96132(9) 0.17913(7) 0.0289(3) Uani 1 1 d . . .
N1 N 0.7384(2) 0.7134(2) 0.46727(17) 0.0189(9) Uani 1 1 d . . .
N2 N 0.2350(2) 0.7602(2) 0.27521(17) 0.0173(9) Uani 1 1 d . . .
N3 N 0.6577(2) 0.7028(2) -0.04609(17) 0.0152(9) Uani 1 1 d . . .
N4 N 0.7855(2) 1.1640(2) 0.21652(17) 0.0186(9) Uani 1 1 d . . .
C11 C 0.6418(3) 0.6807(3) 0.4583(2) 0.0201(12) Uani 1 1 d . . .
C12 C 0.5822(3) 0.7209(3) 0.5008(2) 0.0257(13) Uani 1 1 d . . .
C13 C 0.4912(3) 0.6863(3) 0.4913(2) 0.0310(14) Uani 1 1 d . . .
H13A H 0.4499 0.7136 0.5190 0.037 Uiso 1 1 calc R . .
C14 C 0.4598(4) 0.6135(4) 0.4428(3) 0.0346(14) Uani 1 1 d . . .
H14A H 0.3971 0.5906 0.4377 0.042 Uiso 1 1 calc R . .
C15 C 0.5175(3) 0.5730(4) 0.4012(3) 0.0332(14) Uani 1 1 d . . .
H15A H 0.4940 0.5229 0.3674 0.040 Uiso 1 1 calc R . .
C16 C 0.6083(3) 0.6036(3) 0.4075(2) 0.0256(13) Uani 1 1 d . . .
C17 C 0.9086(4) 0.6360(4) 0.4861(3) 0.066(2) Uani 1 1 d . . .
H17A H 0.8902 0.5949 0.4425 0.099 Uiso 1 1 calc R . .
H17B H 0.9444 0.6067 0.5194 0.099 Uiso 1 1 calc R . .
H17C H 0.9447 0.6913 0.4740 0.099 Uiso 1 1 calc R . .
C18 C 0.7372(4) 0.5606(4) 0.5517(3) 0.081(2) Uani 1 1 d . . .
H18A H 0.6792 0.5745 0.5670 0.122 Uiso 1 1 calc R . .
H18B H 0.7692 0.5363 0.5905 0.122 Uiso 1 1 calc R . .
H18C H 0.7268 0.5158 0.5096 0.122 Uiso 1 1 calc R . .
C19 C 0.8426(4) 0.7378(4) 0.6127(2) 0.0497(17) Uani 1 1 d . . .
H19A H 0.7897 0.7554 0.6350 0.075 Uiso 1 1 calc R . .
H19B H 0.8822 0.7920 0.6024 0.075 Uiso 1 1 calc R . .
H19C H 0.8754 0.7049 0.6454 0.075 Uiso 1 1 calc R . .
C21 C 0.1828(3) 0.8109(3) 0.2299(2) 0.0191(12) Uani 1 1 d . . .
C22 C 0.1429(3) 0.8818(3) 0.2602(2) 0.0219(12) Uani 1 1 d . . .
C23 C 0.0899(3) 0.9258(3) 0.2169(3) 0.0297(13) Uani 1 1 d . . .
H23A H 0.0621 0.9737 0.2375 0.036 Uiso 1 1 calc R . .
C24 C 0.0770(3) 0.9011(3) 0.1444(3) 0.0294(13) Uani 1 1 d . . .
H24A H 0.0404 0.9315 0.1150 0.035 Uiso 1 1 calc R . .
C25 C 0.1173(3) 0.8326(4) 0.1153(2) 0.0298(13) Uani 1 1 d . . .
H25A H 0.1088 0.8163 0.0652 0.036 Uiso 1 1 calc R . .
C26 C 0.1701(3) 0.7858(3) 0.1557(2) 0.0193(12) Uani 1 1 d . . .
C27 C 0.2128(4) 0.5594(3) 0.2745(3) 0.0458(16) Uani 1 1 d . . .
H27A H 0.2739 0.5593 0.2959 0.069 Uiso 1 1 calc R . .
H27B H 0.2136 0.5553 0.2224 0.069 Uiso 1 1 calc R . .
H27C H 0.1724 0.5076 0.2880 0.069 Uiso 1 1 calc R . .
C28 C 0.0521(3) 0.6572(4) 0.2775(3) 0.0498(17) Uani 1 1 d . . .
H28A H 0.0324 0.7157 0.2890 0.075 Uiso 1 1 calc R . .
H28B H 0.0163 0.6113 0.3019 0.075 Uiso 1 1 calc R . .
H28C H 0.0436 0.6404 0.2257 0.075 Uiso 1 1 calc R . .
C29 C 0.1851(4) 0.6764(4) 0.4066(2) 0.0517(17) Uani 1 1 d . . .
H29A H 0.2486 0.6776 0.4227 0.078 Uiso 1 1 calc R . .
H29B H 0.1482 0.6251 0.4242 0.078 Uiso 1 1 calc R . .
H29C H 0.1653 0.7326 0.4254 0.078 Uiso 1 1 calc R . .
C31 C 0.7346(3) 0.7740(3) -0.0308(2) 0.0171(11) Uani 1 1 d . . .
C32 C 0.8107(3) 0.7588(3) 0.0100(2) 0.0216(12) Uani 1 1 d . . .
C33 C 0.8876(3) 0.8243(4) 0.0152(3) 0.0361(15) Uani 1 1 d . . .
H33A H 0.9407 0.8140 0.0412 0.043 Uiso 1 1 calc R . .
C34 C 0.8890(4) 0.9022(4) -0.0156(3) 0.0446(16) Uani 1 1 d . . .
H34A H 0.9427 0.9448 -0.0120 0.054 Uiso 1 1 calc R . .
C35 C 0.8119(3) 0.9197(3) -0.0524(3) 0.0333(14) Uani 1 1 d . . .
H35A H 0.8120 0.9757 -0.0717 0.040 Uiso 1 1 calc R . .
C36 C 0.7344(3) 0.8557(3) -0.0613(2) 0.0233(12) Uani 1 1 d . . .
C37 C 0.5782(3) 0.6226(4) -0.1947(2) 0.0441(16) Uani 1 1 d . . .
H37A H 0.5829 0.6827 -0.2111 0.066 Uiso 1 1 calc R . .
H37B H 0.5185 0.6061 -0.1774 0.066 Uiso 1 1 calc R . .
H37C H 0.5869 0.5785 -0.2344 0.066 Uiso 1 1 calc R . .
C38 C 0.7766(3) 0.6532(3) -0.1564(2) 0.0413(16) Uani 1 1 d . . .
H38A H 0.8242 0.6415 -0.1223 0.062 Uiso 1 1 calc R . .
H38B H 0.7857 0.7174 -0.1637 0.062 Uiso 1 1 calc R . .
H38C H 0.7788 0.6169 -0.2021 0.062 Uiso 1 1 calc R . .
C39 C 0.6555(3) 0.5097(3) -0.0920(3) 0.0367(15) Uani 1 1 d . . .
H39A H 0.7013 0.5086 -0.0530 0.055 Uiso 1 1 calc R . .
H39B H 0.6643 0.4663 -0.1322 0.055 Uiso 1 1 calc R . .
H39C H 0.5954 0.4935 -0.0754 0.055 Uiso 1 1 calc R . .
C41 C 0.8217(3) 1.2445(3) 0.2666(2) 0.0206(12) Uani 1 1 d . . .
C42 C 0.8493(3) 1.3274(3) 0.2403(3) 0.0249(13) Uani 1 1 d . . .
C43 C 0.8832(3) 1.4021(4) 0.2887(3) 0.0362(14) Uani 1 1 d . . .
H43A H 0.9013 1.4592 0.2723 0.043 Uiso 1 1 calc R . .
C44 C 0.8904(4) 1.3925(4) 0.3614(3) 0.0447(16) Uani 1 1 d . . .
H44A H 0.9148 1.4433 0.3943 0.054 Uiso 1 1 calc R . .
C45 C 0.8632(4) 1.3121(4) 0.3864(3) 0.0386(15) Uani 1 1 d . . .
H45A H 0.8681 1.3078 0.4364 0.046 Uiso 1 1 calc R . .
C46 C 0.8284(3) 1.2360(3) 0.3402(3) 0.0288(13) Uani 1 1 d . . .
C47 C 0.6432(3) 1.1253(4) 0.0983(2) 0.0405(15) Uani 1 1 d . . .
H47A H 0.6716 1.1775 0.0762 0.061 Uiso 1 1 calc R . .
H47B H 0.5779 1.1165 0.0867 0.061 Uiso 1 1 calc R . .
H47C H 0.6674 1.0714 0.0801 0.061 Uiso 1 1 calc R . .
C48 C 0.6202(3) 1.2449(3) 0.2318(3) 0.0465(16) Uani 1 1 d . . .
H48A H 0.6413 1.2963 0.2058 0.070 Uiso 1 1 calc R . .
H48B H 0.6400 1.2592 0.2826 0.070 Uiso 1 1 calc R . .
H48C H 0.5541 1.2321 0.2262 0.070 Uiso 1 1 calc R . .
C49 C 0.6080(3) 1.0475(3) 0.2357(2) 0.0353(14) Uani 1 1 d . . .
H49A H 0.6224 1.0552 0.2875 0.053 Uiso 1 1 calc R . .
H49B H 0.6276 0.9920 0.2152 0.053 Uiso 1 1 calc R . .
H49C H 0.5427 1.0436 0.2255 0.053 Uiso 1 1 calc R . .
C121 C 0.6125(4) 0.7993(4) 0.5580(3) 0.0386(15) Uani 1 1 d . . .
H12A H 0.6782 0.8201 0.5541 0.046 Uiso 1 1 calc R . .
C122 C 0.6019(4) 0.7669(4) 0.6314(3) 0.064(2) Uani 1 1 d . . .
H12B H 0.6375 0.7181 0.6370 0.096 Uiso 1 1 calc R . .
H12C H 0.5381 0.7445 0.6362 0.096 Uiso 1 1 calc R . .
H12D H 0.6230 0.8171 0.6683 0.096 Uiso 1 1 calc R . .
C123 C 0.5624(3) 0.8792(4) 0.5477(3) 0.0549(19) Uani 1 1 d . . .
H12E H 0.5687 0.8965 0.4992 0.082 Uiso 1 1 calc R . .
H12F H 0.5880 0.9304 0.5825 0.082 Uiso 1 1 calc R . .
H12G H 0.4983 0.8619 0.5547 0.082 Uiso 1 1 calc R . .
C161 C 0.6682(4) 0.5569(3) 0.3594(3) 0.0368(15) Uani 1 1 d . . .
H16A H 0.7324 0.5812 0.3756 0.044 Uiso 1 1 calc R . .
C162 C 0.6516(3) 0.5759(4) 0.2817(2) 0.0441(16) Uani 1 1 d . . .
H16B H 0.6648 0.6410 0.2785 0.066 Uiso 1 1 calc R . .
H16C H 0.5884 0.5540 0.2651 0.066 Uiso 1 1 calc R . .
H16D H 0.6909 0.5448 0.2516 0.066 Uiso 1 1 calc R . .
C163 C 0.6543(4) 0.4563(4) 0.3627(3) 0.063(2) Uani 1 1 d . . .
H16E H 0.6585 0.4436 0.4127 0.094 Uiso 1 1 calc R . .
H16F H 0.7007 0.4299 0.3372 0.094 Uiso 1 1 calc R . .
H16G H 0.5945 0.4299 0.3403 0.094 Uiso 1 1 calc R . .
C221 C 0.1560(3) 0.9136(3) 0.3406(2) 0.0263(13) Uani 1 1 d . . .
H22A H 0.1915 0.8720 0.3642 0.032 Uiso 1 1 calc R . .
C222 C 0.0675(3) 0.9122(4) 0.3753(3) 0.0464(17) Uani 1 1 d . . .
H22B H 0.0793 0.9380 0.4253 0.070 Uiso 1 1 calc R . .
H22C H 0.0370 0.8498 0.3733 0.070 Uiso 1 1 calc R . .
H22D H 0.0290 0.9477 0.3498 0.070 Uiso 1 1 calc R . .
C223 C 0.2099(3) 1.0081(3) 0.3529(3) 0.0463(17) Uani 1 1 d . . .
H22E H 0.2687 1.0079 0.3331 0.069 Uiso 1 1 calc R . .
H22F H 0.2188 1.0274 0.4043 0.069 Uiso 1 1 calc R . .
H22G H 0.1769 1.0500 0.3293 0.069 Uiso 1 1 calc R . .
C261 C 0.2143(3) 0.7112(3) 0.1187(2) 0.0283(13) Uani 1 1 d . . .
H26A H 0.2508 0.6865 0.1561 0.034 Uiso 1 1 calc R . .
C262 C 0.1447(4) 0.6339(4) 0.0827(3) 0.0520(18) Uani 1 1 d . . .
H26B H 0.1111 0.6043 0.1191 0.078 Uiso 1 1 calc R . .
H26C H 0.1753 0.5901 0.0556 0.078 Uiso 1 1 calc R . .
H26D H 0.1028 0.6576 0.0501 0.078 Uiso 1 1 calc R . .
C263 C 0.2782(3) 0.7473(4) 0.0652(2) 0.0477(17) Uani 1 1 d . . .
H26E H 0.3189 0.8005 0.0880 0.072 Uiso 1 1 calc R . .
H26F H 0.2434 0.7641 0.0243 0.072 Uiso 1 1 calc R . .
H26G H 0.3136 0.7007 0.0487 0.072 Uiso 1 1 calc R . .
C321 C 0.8154(3) 0.6745(3) 0.0482(2) 0.0269(13) Uani 1 1 d . . .
H32A H 0.7583 0.6318 0.0341 0.032 Uiso 1 1 calc R . .
C322 C 0.8937(3) 0.6261(4) 0.0280(3) 0.0531(17) Uani 1 1 d . . .
H32B H 0.8890 0.6095 -0.0237 0.080 Uiso 1 1 calc R . .
H32C H 0.8917 0.5714 0.0526 0.080 Uiso 1 1 calc R . .
H32D H 0.9507 0.6660 0.0422 0.080 Uiso 1 1 calc R . .
C323 C 0.8204(4) 0.6983(3) 0.1287(2) 0.0445(16) Uani 1 1 d . . .
H32E H 0.7668 0.7245 0.1416 0.067 Uiso 1 1 calc R . .
H32F H 0.8746 0.7421 0.1438 0.067 Uiso 1 1 calc R . .
H32G H 0.8228 0.6436 0.1526 0.067 Uiso 1 1 calc R . .
C361 C 0.6542(4) 0.8774(3) -0.1066(2) 0.0314(14) Uani 1 1 d . . .
H36A H 0.6020 0.8288 -0.1035 0.038 Uiso 1 1 calc R . .
C362 C 0.6267(3) 0.9668(3) -0.0787(2) 0.0377(15) Uani 1 1 d . . .
H36B H 0.6147 0.9657 -0.0283 0.057 Uiso 1 1 calc R . .
H36C H 0.5721 0.9761 -0.1063 0.057 Uiso 1 1 calc R . .
H36D H 0.6756 1.0160 -0.0835 0.057 Uiso 1 1 calc R . .
C363 C 0.6735(4) 0.8777(4) -0.1846(2) 0.0535(18) Uani 1 1 d . . .
H36E H 0.6878 0.8186 -0.2026 0.080 Uiso 1 1 calc R . .
H36F H 0.7249 0.9244 -0.1893 0.080 Uiso 1 1 calc R . .
H36G H 0.6204 0.8903 -0.2124 0.080 Uiso 1 1 calc R . .
C421 C 0.8462(3) 1.3424(3) 0.1620(3) 0.0336(14) Uani 1 1 d . . .
H42A H 0.8158 1.2847 0.1347 0.040 Uiso 1 1 calc R . .
C422 C 0.7912(4) 1.4154(3) 0.1439(3) 0.0438(16) Uani 1 1 d . . .
H42B H 0.7298 1.4003 0.1586 0.066 Uiso 1 1 calc R . .
H42C H 0.7887 1.4194 0.0923 0.066 Uiso 1 1 calc R . .
H42D H 0.8195 1.4735 0.1691 0.066 Uiso 1 1 calc R . .
C423 C 0.9410(4) 1.3618(4) 0.1360(3) 0.0523(17) Uani 1 1 d . . .
H42E H 0.9739 1.3118 0.1447 0.078 Uiso 1 1 calc R . .
H42F H 0.9733 1.4178 0.1620 0.078 Uiso 1 1 calc R . .
H42G H 0.9364 1.3682 0.0847 0.078 Uiso 1 1 calc R . .
C461 C 0.8007(4) 1.1471(3) 0.3703(3) 0.0342(14) Uani 1 1 d . . .
H46A H 0.7807 1.1001 0.3292 0.041 Uiso 1 1 calc R . .
C462 C 0.8810(4) 1.1180(4) 0.4125(3) 0.0615(19) Uani 1 1 d . . .
H46B H 0.9280 1.1078 0.3801 0.092 Uiso 1 1 calc R . .
H46C H 0.8605 1.0622 0.4333 0.092 Uiso 1 1 calc R . .
H46D H 0.9055 1.1656 0.4506 0.092 Uiso 1 1 calc R . .
C463 C 0.7209(4) 1.1519(4) 0.4165(3) 0.0585(19) Uani 1 1 d . . .
H46E H 0.6686 1.1632 0.3871 0.088 Uiso 1 1 calc R . .
H46F H 0.7370 1.2011 0.4552 0.088 Uiso 1 1 calc R . .
H46G H 0.7062 1.0947 0.4370 0.088 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S1 2.3821(14) . ?
Ag1 S2 2.4008(14) . ?
Ag1 Ag2 3.1539(6) . ?
Ag2 S2 2.3898(14) . ?
Ag2 S3 2.3925(14) . ?
Ag3 S4 2.3929(14) . ?
Ag3 S3 2.3945(14) . ?
Ag3 Ag4 3.3573(6) . ?
Ag4 S4 2.3697(13) . ?
Ag4 S1 2.3879(13) . ?
Si1 N1 1.695(4) . ?
Si1 S12 2.0403(18) . ?
Si1 S11 2.0672(17) . ?
Si1 S1 2.0843(19) . ?
Si2 N2 1.685(4) . ?
Si2 S22 2.0488(19) . ?
Si2 S21 2.0528(17) . ?
Si2 S2 2.0951(18) . ?
Si3 N3 1.691(4) . ?
Si3 S32 2.0458(18) . ?
Si3 S31 2.0664(19) . ?
Si3 S3 2.0894(18) . ?
Si4 N4 1.701(3) . ?
Si4 S41 2.0421(19) . ?
Si4 S42 2.0526(18) . ?
Si4 S4 2.0918(19) . ?
Si11 N1 1.776(4) . ?
Si11 C19 1.844(5) . ?
Si11 C18 1.852(6) . ?
Si11 C17 1.868(5) . ?
Si21 N2 1.774(4) . ?
Si21 C28 1.845(5) . ?
Si21 C27 1.849(5) . ?
Si21 C29 1.862(5) . ?
Si31 N3 1.789(3) . ?
Si31 C39 1.832(5) . ?
Si31 C38 1.838(5) . ?
Si31 C37 1.855(5) . ?
Si41 N4 1.776(4) . ?
Si41 C47 1.837(5) . ?
Si41 C48 1.838(5) . ?
Si41 C49 1.856(5) . ?
N1 C11 1.457(5) . ?
N2 C21 1.466(5) . ?
N3 C31 1.452(5) . ?
N4 C41 1.478(5) . ?
C11 C12 1.402(6) . ?
C11 C16 1.442(6) . ?
C12 C13 1.385(6) . ?
C12 C121 1.518(6) . ?
C13 C14 1.366(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.373(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.370(6) . ?
C15 H15A 0.9500 . ?
C16 C161 1.513(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.394(6) . ?
C21 C26 1.408(5) . ?
C22 C23 1.385(6) . ?
C22 C221 1.538(6) . ?
C23 C24 1.377(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.359(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.378(6) . ?
C25 H25A 0.9500 . ?
C26 C261 1.523(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.399(6) . ?
C31 C36 1.408(6) . ?
C32 C33 1.398(6) . ?
C32 C321 1.527(6) . ?
C33 C34 1.357(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.385(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.390(6) . ?
C35 H35A 0.9500 . ?
C36 C361 1.528(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.404(6) . ?
C41 C46 1.405(6) . ?
C42 C43 1.394(6) . ?
C42 C421 1.513(6) . ?
C43 C44 1.392(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.359(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.389(6) . ?
C45 H45A 0.9500 . ?
C46 C461 1.516(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C121 C122 1.521(7) . ?
C121 C123 1.533(7) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C161 C163 1.507(7) . ?
C161 C162 1.533(6) . ?
C161 H16A 1.0000 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C221 C222 1.516(6) . ?
C221 C223 1.521(6) . ?
C221 H22A 1.0000 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C261 C263 1.519(6) . ?
C261 C262 1.523(6) . ?
C261 H26A 1.0000 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C263 H26G 0.9800 . ?
C321 C322 1.521(6) . ?
C321 C323 1.521(6) . ?
C321 H32A 1.0000 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C361 C363 1.517(6) . ?
C361 C362 1.521(6) . ?
C361 H36A 1.0000 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C362 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C363 H36G 0.9800 . ?
C421 C422 1.520(6) . ?
C421 C423 1.533(6) . ?
C421 H42A 1.0000 . ?
C422 H42B 0.9800 . ?
C422 H42C 0.9800 . ?
C422 H42D 0.9800 . ?
C423 H42E 0.9800 . ?
C423 H42F 0.9800 . ?
C423 H42G 0.9800 . ?
C461 C463 1.530(6) . ?
C461 C462 1.545(7) . ?
C461 H46A 1.0000 . ?
C462 H46B 0.9800 . ?
C462 H46C 0.9800 . ?
C462 H46D 0.9800 . ?
C463 H46E 0.9800 . ?
C463 H46F 0.9800 . ?
C463 H46G 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ag1 S2 168.80(5) . . ?
S1 Ag1 Ag2 125.28(4) . . ?
S2 Ag1 Ag2 48.68(3) . . ?
S2 Ag2 S3 177.22(5) . . ?
S2 Ag2 Ag1 48.98(3) . . ?
S3 Ag2 Ag1 133.74(4) . . ?
S4 Ag3 S3 165.77(4) . . ?
S4 Ag3 Ag4 44.90(3) . . ?
S3 Ag3 Ag4 121.67(3) . . ?
S4 Ag4 S1 176.47(5) . . ?
S4 Ag4 Ag3 45.46(3) . . ?
S1 Ag4 Ag3 131.30(4) . . ?
N1 Si1 S12 108.34(14) . . ?
N1 Si1 S11 111.61(14) . . ?
S12 Si1 S11 103.43(8) . . ?
N1 Si1 S1 115.56(14) . . ?
S12 Si1 S1 107.58(8) . . ?
S11 Si1 S1 109.53(8) . . ?
N2 Si2 S22 108.76(15) . . ?
N2 Si2 S21 110.83(13) . . ?
S22 Si2 S21 104.41(8) . . ?
N2 Si2 S2 113.93(14) . . ?
S22 Si2 S2 110.58(8) . . ?
S21 Si2 S2 107.91(8) . . ?
N3 Si3 S32 108.38(14) . . ?
N3 Si3 S31 111.71(14) . . ?
S32 Si3 S31 103.32(8) . . ?
N3 Si3 S3 115.20(14) . . ?
S32 Si3 S3 108.12(8) . . ?
S31 Si3 S3 109.38(8) . . ?
N4 Si4 S41 108.20(14) . . ?
N4 Si4 S42 111.49(14) . . ?
S41 Si4 S42 104.96(8) . . ?
N4 Si4 S4 120.22(15) . . ?
S41 Si4 S4 106.33(8) . . ?
S42 Si4 S4 104.56(8) . . ?
N1 Si11 C19 114.1(2) . . ?
N1 Si11 C18 107.1(2) . . ?
C19 Si11 C18 107.8(3) . . ?
N1 Si11 C17 109.6(2) . . ?
C19 Si11 C17 108.4(2) . . ?
C18 Si11 C17 109.7(3) . . ?
N2 Si21 C28 109.6(2) . . ?
N2 Si21 C27 111.4(2) . . ?
C28 Si21 C27 109.1(2) . . ?
N2 Si21 C29 109.7(2) . . ?
C28 Si21 C29 109.1(3) . . ?
C27 Si21 C29 107.8(2) . . ?
N3 Si31 C39 109.1(2) . . ?
N3 Si31 C38 108.11(19) . . ?
C39 Si31 C38 110.4(2) . . ?
N3 Si31 C37 113.3(2) . . ?
C39 Si31 C37 108.2(2) . . ?
C38 Si31 C37 107.7(2) . . ?
N4 Si41 C47 109.4(2) . . ?
N4 Si41 C48 109.0(2) . . ?
C47 Si41 C48 110.5(2) . . ?
N4 Si41 C49 113.3(2) . . ?
C47 Si41 C49 108.1(2) . . ?
C48 Si41 C49 106.5(2) . . ?
Si1 S1 Ag1 104.22(7) . . ?
Si1 S1 Ag4 96.68(6) . . ?
Ag1 S1 Ag4 101.79(5) . . ?
Si2 S2 Ag2 98.98(6) . . ?
Si2 S2 Ag1 97.51(6) . . ?
Ag2 S2 Ag1 82.35(4) . . ?
Si3 S3 Ag2 96.74(7) . . ?
Si3 S3 Ag3 103.83(6) . . ?
Ag2 S3 Ag3 102.80(5) . . ?
Si4 S4 Ag4 108.64(6) . . ?
Si4 S4 Ag3 113.44(7) . . ?
Ag4 S4 Ag3 89.65(5) . . ?
C11 N1 Si1 118.7(3) . . ?
C11 N1 Si11 118.6(3) . . ?
Si1 N1 Si11 122.7(2) . . ?
C21 N2 Si2 118.1(3) . . ?
C21 N2 Si21 115.4(3) . . ?
Si2 N2 Si21 126.5(2) . . ?
C31 N3 Si3 118.5(3) . . ?
C31 N3 Si31 114.9(3) . . ?
Si3 N3 Si31 126.4(2) . . ?
C41 N4 Si4 118.2(3) . . ?
C41 N4 Si41 116.1(3) . . ?
Si4 N4 Si41 125.6(2) . . ?
C12 C11 C16 120.0(4) . . ?
C12 C11 N1 120.6(4) . . ?
C16 C11 N1 119.3(4) . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 C121 118.3(5) . . ?
C11 C12 C121 123.3(4) . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C13 C14 C15 120.9(5) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C11 118.1(5) . . ?
C15 C16 C161 118.6(5) . . ?
C11 C16 C161 123.2(4) . . ?
Si11 C17 H17A 109.5 . . ?
Si11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si11 C18 H18A 109.5 . . ?
Si11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si11 C19 H19A 109.5 . . ?
Si11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 119.8(4) . . ?
C22 C21 N2 120.2(4) . . ?
C26 C21 N2 119.9(4) . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 C221 118.5(4) . . ?
C21 C22 C221 122.2(4) . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 122.6(5) . . ?
C24 C25 H25A 118.7 . . ?
C26 C25 H25A 118.7 . . ?
C25 C26 C21 118.2(4) . . ?
C25 C26 C261 119.2(4) . . ?
C21 C26 C261 122.5(4) . . ?
Si21 C27 H27A 109.5 . . ?
Si21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si21 C28 H28A 109.5 . . ?
Si21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si21 C29 H29A 109.5 . . ?
Si21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 120.4(4) . . ?
C32 C31 N3 119.8(4) . . ?
C36 C31 N3 119.6(4) . . ?
C33 C32 C31 117.9(5) . . ?
C33 C32 C321 118.0(5) . . ?
C31 C32 C321 124.1(4) . . ?
C34 C33 C32 122.1(5) . . ?
C34 C33 H33A 119.0 . . ?
C32 C33 H33A 119.0 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 119.1(5) . . ?
C35 C36 C361 117.3(5) . . ?
C31 C36 C361 123.6(4) . . ?
Si31 C37 H37A 109.5 . . ?
Si31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si31 C38 H38A 109.5 . . ?
Si31 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si31 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si31 C39 H39A 109.5 . . ?
Si31 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si31 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C46 121.2(4) . . ?
C42 C41 N4 120.0(4) . . ?
C46 C41 N4 118.8(4) . . ?
C43 C42 C41 118.7(4) . . ?
C43 C42 C421 116.5(5) . . ?
C41 C42 C421 124.8(4) . . ?
C44 C43 C42 119.5(5) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
C45 C44 C43 121.4(5) . . ?
C45 C44 H44A 119.3 . . ?
C43 C44 H44A 119.3 . . ?
C44 C45 C46 121.1(5) . . ?
C44 C45 H45A 119.4 . . ?
C46 C45 H45A 119.4 . . ?
C45 C46 C41 118.1(5) . . ?
C45 C46 C461 119.3(4) . . ?
C41 C46 C461 122.5(5) . . ?
Si41 C47 H47A 109.5 . . ?
Si41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si41 C48 H48A 109.5 . . ?
Si41 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si41 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si41 C49 H49A 109.5 . . ?
Si41 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si41 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C12 C121 C122 109.5(5) . . ?
C12 C121 C123 111.9(4) . . ?
C122 C121 C123 111.8(4) . . ?
C12 C121 H12A 107.8 . . ?
C122 C121 H12A 107.8 . . ?
C123 C121 H12A 107.8 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C163 C161 C16 112.1(5) . . ?
C163 C161 C162 109.0(4) . . ?
C16 C161 C162 111.1(4) . . ?
C163 C161 H16A 108.2 . . ?
C16 C161 H16A 108.2 . . ?
C162 C161 H16A 108.2 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C222 C221 C223 109.8(4) . . ?
C222 C221 C22 112.7(4) . . ?
C223 C221 C22 110.1(4) . . ?
C222 C221 H22A 108.0 . . ?
C223 C221 H22A 108.0 . . ?
C22 C221 H22A 108.0 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22B C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C263 C261 C26 111.4(4) . . ?
C263 C261 C262 110.5(4) . . ?
C26 C261 C262 111.8(4) . . ?
C263 C261 H26A 107.6 . . ?
C26 C261 H26A 107.6 . . ?
C262 C261 H26A 107.6 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C262 H26D 109.5 . . ?
H26B C262 H26D 109.5 . . ?
H26C C262 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C263 H26G 109.5 . . ?
H26E C263 H26G 109.5 . . ?
H26F C263 H26G 109.5 . . ?
C322 C321 C323 110.1(4) . . ?
C322 C321 C32 113.2(4) . . ?
C323 C321 C32 110.3(4) . . ?
C322 C321 H32A 107.7 . . ?
C323 C321 H32A 107.7 . . ?
C32 C321 H32A 107.7 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C322 H32D 109.5 . . ?
H32B C322 H32D 109.5 . . ?
H32C C322 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C321 C323 H32G 109.5 . . ?
H32E C323 H32G 109.5 . . ?
H32F C323 H32G 109.5 . . ?
C363 C361 C362 110.4(4) . . ?
C363 C361 C36 111.5(4) . . ?
C362 C361 C36 111.6(4) . . ?
C363 C361 H36A 107.7 . . ?
C362 C361 H36A 107.7 . . ?
C36 C361 H36A 107.7 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C362 H36D 109.5 . . ?
H36B C362 H36D 109.5 . . ?
H36C C362 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C361 C363 H36G 109.5 . . ?
H36E C363 H36G 109.5 . . ?
H36F C363 H36G 109.5 . . ?
C42 C421 C422 113.4(4) . . ?
C42 C421 C423 111.6(4) . . ?
C422 C421 C423 110.6(4) . . ?
C42 C421 H42A 106.9 . . ?
C422 C421 H42A 106.9 . . ?
C423 C421 H42A 106.9 . . ?
C421 C422 H42B 109.5 . . ?
C421 C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C421 C422 H42D 109.5 . . ?
H42B C422 H42D 109.5 . . ?
H42C C422 H42D 109.5 . . ?
C421 C423 H42E 109.5 . . ?
C421 C423 H42F 109.5 . . ?
H42E C423 H42F 109.5 . . ?
C421 C423 H42G 109.5 . . ?
H42E C423 H42G 109.5 . . ?
H42F C423 H42G 109.5 . . ?
C46 C461 C463 111.2(5) . . ?
C46 C461 C462 111.2(4) . . ?
C463 C461 C462 111.1(4) . . ?
C46 C461 H46A 107.7 . . ?
C463 C461 H46A 107.7 . . ?
C462 C461 H46A 107.7 . . ?
C461 C462 H46B 109.5 . . ?
C461 C462 H46C 109.5 . . ?
H46B C462 H46C 109.5 . . ?
C461 C462 H46D 109.5 . . ?
H46B C462 H46D 109.5 . . ?
H46C C462 H46D 109.5 . . ?
C461 C463 H46E 109.5 . . ?
C461 C463 H46F 109.5 . . ?
H46E C463 H46F 109.5 . . ?
C461 C463 H46G 109.5 . . ?
H46E C463 H46G 109.5 . . ?
H46F C463 H46G 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 987309'
