#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:13:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178840 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/94/4109421.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4109421
loop_
_publ_author_name
'Shigeyoshi Inoue'
'Masaaki Ichinohe'
'Akira Sekiguchi'
_publ_section_title
;
 Isolable Silylene Anion Radical: Structural Characteristics in the Solid
 State and in Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6096
_journal_page_last               6097
_journal_paper_doi               10.1021/ja0711314
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C34 H74 Li O8 Si3'
_chemical_formula_weight         702.14
_chemical_name_systematic
; 
 [Bis(1,4,7,10-tetraoxacyclododecane)lithium(I)] 
 1,1,3,3-tetra-tert-butyl-1,3-dimethyltrisilane-2-yl-2-ylide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.236(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1250(5)
_cell_length_b                   13.9720(4)
_cell_length_c                   34.8770(9)
_cell_measurement_reflns_used    43656
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.20
_cell_volume                     8343.1(4)
_computing_cell_refinement       'HKL scalepack'
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        Denzo
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      120.0(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'MacScience DIP2030 Image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            43656
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       Cube
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00103(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         10009
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.689
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0846P)²+3.7381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                7762
_reflns_number_total             10009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0711314si20070216_043113.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4109421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.50047(2) 0.12061(3) 0.123804(13) 0.03177(12) Uani 1 1 d .
Si2 Si 0.61280(2) 0.02422(3) 0.134992(11) 0.02579(11) Uani 1 1 d .
Si3 Si 0.39262(2) 0.01694(3) 0.113244(11) 0.02550(11) Uani 1 1 d .
O1 O 0.38896(7) 0.41756(8) 0.24265(3) 0.0321(2) Uani 1 1 d .
O2 O 0.51284(7) 0.41919(8) 0.19382(3) 0.0354(3) Uani 1 1 d .
O3 O 0.59605(7) 0.60894(8) 0.22201(3) 0.0384(3) Uani 1 1 d .
O4 O 0.44029(7) 0.60924(8) 0.20126(4) 0.0396(3) Uani 1 1 d .
O5 O 0.37888(17) 0.40785(18) -0.00079(7) 0.0403(2) Uani 0.4982(11) 1 d PD
O6 O 0.50125(14) 0.38155(18) -0.04929(8) 0.0403(2) Uani 0.4982(11) 1 d PD
O7 O 0.59808(16) 0.39990(17) 0.01366(7) 0.0403(2) Uani 0.4982(11) 1 d PD
O8 O 0.47751(14) 0.42769(18) 0.06253(8) 0.0403(2) Uani 0.4982(11) 1 d PD
O55 O 0.42622(14) 0.39434(18) -0.04170(7) 0.0403(2) Uani 0.5018(11) 1 d PD
O56 O 0.58399(15) 0.39172(18) -0.02480(7) 0.0403(2) Uani 0.5018(11) 1 d PD
O57 O 0.55768(14) 0.42432(17) 0.05170(7) 0.0403(2) Uani 0.5018(11) 1 d PD
O58 O 0.40126(15) 0.42652(17) 0.03526(7) 0.0403(2) Uani 0.5018(11) 1 d PD
C1 C 0.61665(12) -0.10043(13) 0.11295(6) 0.0471(5) Uani 1 1 d .
H1A H 0.6082 -0.0959 0.0857 0.071 Uiso 1 1 calc R
H1B H 0.5768 -0.1398 0.1238 0.071 Uiso 1 1 calc R
H1C H 0.6669 -0.1284 0.1183 0.071 Uiso 1 1 calc R
C2 C 0.70019(9) 0.09149(13) 0.11224(4) 0.0345(3) Uani 1 1 d .
C3 C 0.68755(11) 0.08597(17) 0.06834(5) 0.0494(5) Uani 1 1 d .
H3A H 0.6374 0.1123 0.0615 0.074 Uiso 1 1 calc R
H3B H 0.6897 0.0204 0.0603 0.074 Uiso 1 1 calc R
H3C H 0.7277 0.1218 0.0560 0.074 Uiso 1 1 calc R
C4 C 0.70169(10) 0.19820(13) 0.12318(5) 0.0427(4) Uani 1 1 d .
H4A H 0.6518 0.2264 0.1172 0.064 Uiso 1 1 calc R
H4B H 0.7414 0.2303 0.1090 0.064 Uiso 1 1 calc R
H4C H 0.7128 0.2045 0.1502 0.064 Uiso 1 1 calc R
C5 C 0.78094(10) 0.04821(17) 0.12233(5) 0.0484(5) Uani 1 1 d .
H5A H 0.7811 -0.0185 0.1157 0.073 Uiso 1 1 calc R
H5B H 0.7916 0.0552 0.1493 0.073 Uiso 1 1 calc R
H5C H 0.8204 0.0809 0.1082 0.073 Uiso 1 1 calc R
C6 C 0.63071(9) 0.00185(12) 0.18941(4) 0.0318(3) Uani 1 1 d .
C7 C 0.64833(12) 0.09534(14) 0.21076(5) 0.0449(4) Uani 1 1 d .
H7A H 0.6953 0.1231 0.2012 0.067 Uiso 1 1 calc R
H7B H 0.6550 0.0824 0.2377 0.067 Uiso 1 1 calc R
H7C H 0.6057 0.1391 0.2068 0.067 Uiso 1 1 calc R
C8 C 0.69690(10) -0.06987(13) 0.19849(5) 0.0415(4) Uani 1 1 d .
H8A H 0.7451 -0.0458 0.1888 0.062 Uiso 1 1 calc R
H8B H 0.6849 -0.1302 0.1866 0.062 Uiso 1 1 calc R
H8C H 0.7019 -0.0783 0.2258 0.062 Uiso 1 1 calc R
C9 C 0.55540(11) -0.04048(15) 0.20529(5) 0.0489(5) Uani 1 1 d .
H9A H 0.5434 -0.0994 0.1923 0.073 Uiso 1 1 calc R
H9B H 0.5133 0.0040 0.2013 0.073 Uiso 1 1 calc R
H9C H 0.5624 -0.0526 0.2322 0.073 Uiso 1 1 calc R
C10 C 0.39571(11) -0.10764(12) 0.13562(5) 0.0399(4) Uani 1 1 d .
H10A H 0.4395 -0.1424 0.1260 0.060 Uiso 1 1 calc R
H10B H 0.3483 -0.1412 0.1292 0.060 Uiso 1 1 calc R
H10C H 0.4009 -0.1020 0.1630 0.060 Uiso 1 1 calc R
C11 C 0.37684(9) -0.00793(11) 0.05879(4) 0.0320(3) Uani 1 1 d .
C12 C 0.45468(11) -0.04623(13) 0.04407(5) 0.0406(4) Uani 1 1 d .
H12A H 0.4952 -0.0001 0.0491 0.061 Uiso 1 1 calc R
H12B H 0.4501 -0.0574 0.0170 0.061 Uiso 1 1 calc R
H12C H 0.4674 -0.1051 0.0569 0.061 Uiso 1 1 calc R
C13 C 0.31416(12) -0.08355(15) 0.04991(5) 0.0489(5) Uani 1 1 d .
H13A H 0.2647 -0.0616 0.0589 0.073 Uiso 1 1 calc R
H13B H 0.3279 -0.1424 0.0626 0.073 Uiso 1 1 calc R
H13C H 0.3106 -0.0940 0.0227 0.073 Uiso 1 1 calc R
C14 C 0.35694(13) 0.08326(14) 0.03621(5) 0.0490(5) Uani 1 1 d .
H14A H 0.3084 0.1089 0.0449 0.073 Uiso 1 1 calc R
H14B H 0.3522 0.0683 0.0094 0.073 Uiso 1 1 calc R
H14C H 0.3977 0.1296 0.0402 0.073 Uiso 1 1 calc R
C15 C 0.30187(9) 0.07632(13) 0.13590(4) 0.0344(3) Uani 1 1 d .
C16 C 0.22434(10) 0.02595(18) 0.12579(6) 0.0533(5) Uani 1 1 d .
H16A H 0.2282 -0.0406 0.1324 0.080 Uiso 1 1 calc R
H16B H 0.2134 0.0320 0.0988 0.080 Uiso 1 1 calc R
H16C H 0.1829 0.0550 0.1398 0.080 Uiso 1 1 calc R
C17 C 0.29435(10) 0.18248(14) 0.12485(6) 0.0462(4) Uani 1 1 d .
H17A H 0.3424 0.2149 0.1310 0.069 Uiso 1 1 calc R
H17B H 0.2527 0.2111 0.1388 0.069 Uiso 1 1 calc R
H17C H 0.2833 0.1877 0.0978 0.069 Uiso 1 1 calc R
C18 C 0.31380(11) 0.07247(16) 0.17967(5) 0.0454(4) Uani 1 1 d .
H18A H 0.3619 0.1037 0.1867 0.068 Uiso 1 1 calc R
H18B H 0.3158 0.0069 0.1879 0.068 Uiso 1 1 calc R
H18C H 0.2712 0.1043 0.1917 0.068 Uiso 1 1 calc R
C19 C 0.39591(10) 0.34180(12) 0.21564(5) 0.0374(4) Uani 1 1 d .
H19A H 0.3446 0.3189 0.2076 0.045 Uiso 1 1 calc R
H19B H 0.4249 0.2889 0.2269 0.045 Uiso 1 1 calc R
C20 C 0.43852(10) 0.38162(13) 0.18178(5) 0.0378(4) Uani 1 1 d .
H20A H 0.4459 0.3315 0.1630 0.045 Uiso 1 1 calc R
H20B H 0.4075 0.4320 0.1698 0.045 Uiso 1 1 calc R
C21 C 0.57215(10) 0.34740(13) 0.19648(5) 0.0410(4) Uani 1 1 d .
H21A H 0.5904 0.3313 0.1712 0.049 Uiso 1 1 calc R
H21B H 0.5517 0.2899 0.2082 0.049 Uiso 1 1 calc R
C22 C 0.63823(10) 0.38799(12) 0.22082(5) 0.0369(4) Uani 1 1 d .
H22A H 0.6786 0.3399 0.2243 0.044 Uiso 1 1 calc R
H22B H 0.6609 0.4423 0.2078 0.044 Uiso 1 1 calc R
C23 C 0.56838(11) 0.68138(13) 0.19649(6) 0.0464(4) Uani 1 1 d .
H23A H 0.6087 0.6988 0.1787 0.056 Uiso 1 1 calc R
H23B H 0.5536 0.7380 0.2107 0.056 Uiso 1 1 calc R
C24 C 0.49887(12) 0.64088(14) 0.17527(5) 0.0457(4) Uani 1 1 d .
H24A H 0.4768 0.6893 0.1583 0.055 Uiso 1 1 calc R
H24B H 0.5153 0.5874 0.1597 0.055 Uiso 1 1 calc R
C25 C 0.39261(11) 0.68429(13) 0.21552(6) 0.0447(4) Uani 1 1 d .
H25A H 0.3558 0.7059 0.1958 0.054 Uiso 1 1 calc R
H25B H 0.4245 0.7382 0.2237 0.054 Uiso 1 1 calc R
C26 C 0.35021(10) 0.64305(13) 0.24884(6) 0.0423(4) Uani 1 1 d .
H26A H 0.3168 0.6917 0.2596 0.051 Uiso 1 1 calc R
H26B H 0.3174 0.5906 0.2400 0.051 Uiso 1 1 calc R
C27 C 0.3763(7) 0.3248(4) -0.0244(2) 0.042(2) Uani 0.4982(11) 1 d PD
H27A H 0.3229 0.3107 -0.0324 0.051 Uiso 0.4982(11) 1 calc PR
H27B H 0.3973 0.2700 -0.0106 0.051 Uiso 0.4982(11) 1 calc PR
C28 C 0.4253(2) 0.3469(3) -0.05882(11) 0.0536(11) Uani 0.4982(11) 1 d PD
H28A H 0.4302 0.2892 -0.0741 0.064 Uiso 0.4982(11) 1 calc PR
H28B H 0.3983 0.3942 -0.0745 0.064 Uiso 0.4982(11) 1 calc PR
C29 C 0.5573(13) 0.3081(8) -0.0421(11) 0.0534(7) Uani 0.4982(11) 1 d PD
H29A H 0.5753 0.2816 -0.0661 0.064 Uiso 0.4982(11) 1 calc PR
H29B H 0.5347 0.2570 -0.0272 0.064 Uiso 0.4982(11) 1 calc PR
C30 C 0.6244(3) 0.3542(3) -0.02013(12) 0.0562(12) Uani 0.4982(11) 1 d PD
H30A H 0.6628 0.3058 -0.0132 0.067 Uiso 0.4982(11) 1 calc PR
H30B H 0.6494 0.4010 -0.0363 0.067 Uiso 0.4982(11) 1 calc PR
C31 C 0.5928(9) 0.3371(6) 0.0458(2) 0.054(2) Uani 0.4982(11) 1 d PD
H31A H 0.6446 0.3188 0.0549 0.065 Uiso 0.4982(11) 1 calc PR
H31B H 0.5643 0.2796 0.0386 0.065 Uiso 0.4982(11) 1 calc PR
C32 C 0.5504(2) 0.3910(3) 0.07654(10) 0.0430(9) Uani 0.4982(11) 1 d PD
H32A H 0.5413 0.3485 0.0980 0.052 Uiso 0.4982(11) 1 calc PR
H32B H 0.5828 0.4435 0.0857 0.052 Uiso 0.4982(11) 1 calc PR
C33 C 0.4141(4) 0.3624(5) 0.0657(2) 0.0316(16) Uani 0.4982(11) 1 d PD
H33A H 0.3942 0.3630 0.0915 0.038 Uiso 0.4982(11) 1 calc PR
H33B H 0.4308 0.2978 0.0597 0.038 Uiso 0.4982(11) 1 calc PR
C34 C 0.35177(18) 0.3953(3) 0.03726(9) 0.0387(7) Uani 0.4982(11) 1 d PD
H34A H 0.3097 0.3487 0.0367 0.046 Uiso 0.4982(11) 1 calc PR
H34B H 0.3304 0.4555 0.0461 0.046 Uiso 0.4982(11) 1 calc PR
C77 C 0.4796(2) 0.3498(3) -0.06682(10) 0.0531(11) Uani 0.5018(11) 1 d PD
H77A H 0.4965 0.3958 -0.0858 0.064 Uiso 0.5018(11) 1 calc PR
H77B H 0.4539 0.2974 -0.0802 0.064 Uiso 0.5018(11) 1 calc PR
C78 C 0.5499(14) 0.3124(8) -0.0445(11) 0.0534(7) Uani 0.5018(11) 1 d PD
H78A H 0.5342 0.2637 -0.0264 0.064 Uiso 0.5018(11) 1 calc PR
H78B H 0.5872 0.2843 -0.0618 0.064 Uiso 0.5018(11) 1 calc PR
C79 C 0.6400(2) 0.3644(3) 0.00390(11) 0.0443(9) Uani 0.5018(11) 1 d PD
H79A H 0.6767 0.4164 0.0084 0.053 Uiso 0.5018(11) 1 calc PR
H79B H 0.6690 0.3091 -0.0047 0.053 Uiso 0.5018(11) 1 calc PR
C80 C 0.5993(8) 0.3405(4) 0.0409(2) 0.0398(17) Uani 0.5018(11) 1 d PD
H80A H 0.5635 0.2874 0.0369 0.048 Uiso 0.5018(11) 1 calc PR
H80B H 0.6372 0.3230 0.0607 0.048 Uiso 0.5018(11) 1 calc PR
C81 C 0.5023(2) 0.4064(3) 0.08090(9) 0.0439(9) Uani 0.5018(11) 1 d PD
H81A H 0.4877 0.4661 0.0930 0.053 Uiso 0.5018(11) 1 calc PR
H81B H 0.5250 0.3647 0.1004 0.053 Uiso 0.5018(11) 1 calc PR
C82 C 0.4310(4) 0.3595(5) 0.0627(3) 0.0390(18) Uani 0.5018(11) 1 d PD
H82A H 0.4452 0.3000 0.0502 0.047 Uiso 0.5018(11) 1 calc PR
H82B H 0.3924 0.3459 0.0819 0.047 Uiso 0.5018(11) 1 calc PR
C83 C 0.3431(2) 0.3865(3) 0.01027(12) 0.0462(9) Uani 0.5018(11) 1 d PD
H83A H 0.3128 0.4371 -0.0019 0.055 Uiso 0.5018(11) 1 calc PR
H83B H 0.3080 0.3465 0.0247 0.055 Uiso 0.5018(11) 1 calc PR
C84 C 0.3832(8) 0.3272(4) -0.0198(3) 0.049(3) Uani 0.5018(11) 1 d PD
H84A H 0.4178 0.2804 -0.0079 0.059 Uiso 0.5018(11) 1 calc PR
H84B H 0.3451 0.2940 -0.0360 0.059 Uiso 0.5018(11) 1 calc PR
Li1 Li 0.5000 0.5098(3) 0.2500 0.0357(8) Uani 1 2 d S
Li2 Li 0.5000 0.5000 0.0000 0.0351(8) Uani 1 2 d S
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'
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'
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
Si3 Si1 Si2 107.75(2) . .
C1 Si2 C6 103.96(8) . .
C1 Si2 C2 104.05(9) . .
C6 Si2 C2 111.65(7) . .
C1 Si2 Si1 119.16(6) . .
C6 Si2 Si1 111.25(5) . .
C2 Si2 Si1 106.61(5) . .
C10 Si3 C11 103.80(7) . .
C10 Si3 C15 103.80(8) . .
C11 Si3 C15 112.20(7) . .
C10 Si3 Si1 118.65(6) . .
C11 Si3 Si1 110.64(5) . .
C15 Si3 Si1 107.65(5) . .
C19 O1 C22 114.15(13) . 2_655
C19 O1 Li1 114.10(11) . .
C22 O1 Li1 110.27(9) 2_655 .
C21 O2 C20 112.83(13) . .
C21 O2 Li1 113.80(10) . .
C20 O2 Li1 110.11(9) . .
C23 O3 C26 113.96(14) . 2_655
C23 O3 Li1 116.60(11) . .
C26 O3 Li1 109.93(10) 2_655 .
C25 O4 C24 114.01(14) . .
C25 O4 Li1 114.60(12) . .
C24 O4 Li1 109.37(10) . .
C27 O5 C34 115.6(3) . .
C27 O5 Li2 116.9(4) . .
C34 O5 Li2 110.4(2) . .
C29 O6 C28 114.0(7) . .
C29 O6 Li2 112.9(10) . .
C28 O6 Li2 112.5(2) . .
C31 O7 C30 113.6(4) . .
C31 O7 Li2 119.6(5) . .
C30 O7 Li2 110.8(2) . .
C33 O8 C32 114.0(3) . .
C33 O8 Li2 118.0(3) . .
C32 O8 Li2 107.5(2) . .
C77 O55 C84 112.9(4) . .
C77 O55 Li2 107.7(2) . .
C84 O55 Li2 110.5(5) . .
C78 O56 C79 113.2(6) . .
C78 O56 Li2 116.5(11) . .
C79 O56 Li2 109.5(2) . .
C80 O57 C81 112.9(4) . .
C80 O57 Li2 112.3(4) . .
C81 O57 Li2 111.1(2) . .
C83 O58 C82 112.8(4) . .
C83 O58 Li2 110.7(2) . .
C82 O58 Li2 112.8(4) . .
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 . .
C4 C2 C5 108.24(15) . .
C4 C2 C3 107.19(15) . .
C5 C2 C3 108.20(14) . .
C4 C2 Si2 112.01(11) . .
C5 C2 Si2 114.21(12) . .
C3 C2 Si2 106.68(12) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C9 108.20(15) . .
C7 C6 C8 108.59(14) . .
C9 C6 C8 107.20(14) . .
C7 C6 Si2 111.32(11) . .
C9 C6 Si2 107.38(11) . .
C8 C6 Si2 113.93(11) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si3 C10 H10A 109.5 . .
Si3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 C11 C13 108.80(15) . .
C14 C11 C12 107.64(14) . .
C13 C11 C12 107.55(14) . .
C14 C11 Si3 112.23(11) . .
C13 C11 Si3 113.74(11) . .
C12 C11 Si3 106.60(11) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C18 107.91(14) . .
C16 C15 C17 108.50(15) . .
C18 C15 C17 106.94(15) . .
C16 C15 Si3 113.92(12) . .
C18 C15 Si3 107.36(11) . .
C17 C15 Si3 111.91(11) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O1 C19 C20 107.01(13) . .
O1 C19 H19A 110.3 . .
C20 C19 H19A 110.3 . .
O1 C19 H19B 110.3 . .
C20 C19 H19B 110.3 . .
H19A C19 H19B 108.6 . .
O2 C20 C19 110.36(13) . .
O2 C20 H20A 109.6 . .
C19 C20 H20A 109.6 . .
O2 C20 H20B 109.6 . .
C19 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
O2 C21 C22 107.21(13) . .
O2 C21 H21A 110.3 . .
C22 C21 H21A 110.3 . .
O2 C21 H21B 110.3 . .
C22 C21 H21B 110.3 . .
H21A C21 H21B 108.5 . .
O1 C22 C21 110.83(14) 2_655 .
O1 C22 H22A 109.5 2_655 .
C21 C22 H22A 109.5 . .
O1 C22 H22B 109.5 2_655 .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
O3 C23 C24 106.90(14) . .
O3 C23 H23A 110.3 . .
C24 C23 H23A 110.3 . .
O3 C23 H23B 110.3 . .
C24 C23 H23B 110.3 . .
H23A C23 H23B 108.6 . .
O4 C24 C23 111.27(15) . .
O4 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
O4 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
O4 C25 C26 106.17(14) . .
O4 C25 H25A 110.5 . .
C26 C25 H25A 110.5 . .
O4 C25 H25B 110.5 . .
C26 C25 H25B 110.5 . .
H25A C25 H25B 108.7 . .
O3 C26 C25 111.24(14) 2_655 .
O3 C26 H26A 109.4 2_655 .
C25 C26 H26A 109.4 . .
O3 C26 H26B 109.4 2_655 .
C25 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
O5 C27 C28 106.4(4) . .
O5 C27 H27A 110.4 . .
C28 C27 H27A 110.4 . .
O5 C27 H27B 110.4 . .
C28 C27 H27B 110.4 . .
H27A C27 H27B 108.6 . .
O6 C28 C27 113.9(5) . .
O6 C28 H28A 108.8 . .
C27 C28 H28A 108.8 . .
O6 C28 H28B 108.8 . .
C27 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
O6 C29 C30 106.5(4) . .
O6 C29 H29A 110.5 . .
C30 C29 H29A 110.5 . .
O6 C29 H29B 110.4 . .
C30 C29 H29B 110.4 . .
H29A C29 H29B 108.6 . .
O7 C30 C29 111.1(14) . .
O7 C30 H30A 109.4 . .
C29 C30 H30A 109.4 . .
O7 C30 H30B 109.4 . .
C29 C30 H30B 109.3 . .
H30A C30 H30B 108.0 . .
O7 C31 C32 106.9(4) . .
O7 C31 H31A 110.8 . .
C32 C31 H31A 110.8 . .
O7 C31 H31B 109.9 . .
C32 C31 H31B 109.9 . .
H31A C31 H31B 108.6 . .
O8 C32 C31 111.5(6) . .
O8 C32 H32A 109.4 . .
C31 C32 H32A 109.5 . .
O8 C32 H32B 109.4 . .
C31 C32 H32B 108.9 . .
H32A C32 H32B 108.0 . .
O8 C33 C34 106.4(3) . .
O8 C33 H33A 110.5 . .
C34 C33 H33A 110.5 . .
O8 C33 H33B 110.4 . .
C34 C33 H33B 110.4 . .
H33A C33 H33B 108.6 . .
O5 C34 C33 114.1(4) . .
O5 C34 H34A 108.7 . .
C33 C34 H34A 108.7 . .
O5 C34 H34B 108.7 . .
C33 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
O55 C77 C78 110.5(14) . .
O55 C77 H77A 109.5 . .
C78 C77 H77A 109.6 . .
O55 C77 H77B 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 108.1 . .
O56 C78 C77 107.0(4) . .
O56 C78 H78A 110.4 . .
C77 C78 H78A 110.4 . .
O56 C78 H78B 110.3 . .
C77 C78 H78B 110.3 . .
H78A C78 H78B 108.6 . .
O56 C79 C80 109.9(5) . .
O56 C79 H79A 109.6 . .
C80 C79 H79A 109.9 . .
O56 C79 H79B 109.6 . .
C80 C79 H79B 109.6 . .
H79A C79 H79B 108.1 . .
O57 C80 C79 106.6(4) . .
O57 C80 H80A 110.7 . .
C79 C80 H80A 110.7 . .
O57 C80 H80B 110.1 . .
C79 C80 H80B 110.1 . .
H80A C80 H80B 108.6 . .
O57 C81 C82 108.6(4) . .
O57 C81 H81A 110.0 . .
C82 C81 H81A 110.0 . .
O57 C81 H81B 110.0 . .
C82 C81 H81B 110.0 . .
H81A C81 H81B 108.4 . .
O58 C82 C81 105.7(4) . .
O58 C82 H82A 110.6 . .
C81 C82 H82A 110.6 . .
O58 C82 H82B 110.6 . .
C81 C82 H82B 110.6 . .
H82A C82 H82B 108.7 . .
O58 C83 C84 108.6(6) . .
O58 C83 H83A 110.0 . .
C84 C83 H83A 110.0 . .
O58 C83 H83B 110.0 . .
C84 C83 H83B 110.0 . .
H83A C83 H83B 108.4 . .
O55 C84 C83 105.0(4) . .
O55 C84 H84A 110.7 . .
C83 C84 H84A 110.7 . .
O55 C84 H84B 110.7 . .
C83 C84 H84B 110.7 . .
H84A C84 H84B 108.8 . .
O1 Li1 O1 112.09(17) . 2_655
O1 Li1 O2 72.53(9) . 2_655
O1 Li1 O2 72.41(9) 2_655 2_655
O1 Li1 O2 72.41(9) . .
O1 Li1 O2 72.53(9) 2_655 .
O2 Li1 O2 114.73(17) 2_655 .
O1 Li1 O3 78.18(4) . 2_655
O1 Li1 O3 148.90(4) 2_655 2_655
O2 Li1 O3 83.88(4) 2_655 2_655
O2 Li1 O3 137.35(4) . 2_655
O1 Li1 O3 148.90(4) . .
O1 Li1 O3 78.18(4) 2_655 .
O2 Li1 O3 137.35(4) 2_655 .
O2 Li1 O3 83.88(4) . .
O3 Li1 O3 108.67(17) 2_655 .
O1 Li1 O4 84.69(4) . .
O1 Li1 O4 137.54(4) 2_655 .
O2 Li1 O4 148.78(4) 2_655 .
O2 Li1 O4 76.57(4) . .
O3 Li1 O4 70.50(9) 2_655 .
O3 Li1 O4 70.15(9) . .
O1 Li1 O4 137.54(4) . 2_655
O1 Li1 O4 84.68(4) 2_655 2_655
O2 Li1 O4 76.57(4) 2_655 2_655
O2 Li1 O4 148.77(4) . 2_655
O3 Li1 O4 70.15(9) 2_655 2_655
O3 Li1 O4 70.50(9) . 2_655
O4 Li1 O4 109.46(17) . 2_655
O7 Li2 O7 180.0 5_665 .
O7 Li2 O56 144.77(8) 5_665 .
O7 Li2 O56 35.23(8) . .
O7 Li2 O56 35.23(8) 5_665 5_665
O7 Li2 O56 144.77(8) . 5_665
O56 Li2 O56 180.0 . 5_665
O7 Li2 O57 39.97(8) 5_665 5_665
O7 Li2 O57 140.03(8) . 5_665
O56 Li2 O57 105.84(8) . 5_665
O56 Li2 O57 74.16(8) 5_665 5_665
O7 Li2 O57 140.03(8) 5_665 .
O7 Li2 O57 39.97(8) . .
O56 Li2 O57 74.16(8) . .
O56 Li2 O57 105.84(8) 5_665 .
O57 Li2 O57 180.0 5_665 .
O7 Li2 O58 80.71(9) 5_665 .
O7 Li2 O58 99.30(8) . .
O56 Li2 O58 112.16(8) . .
O56 Li2 O58 67.84(8) 5_665 .
O57 Li2 O58 108.07(8) 5_665 .
O57 Li2 O58 71.93(8) . .
O7 Li2 O58 99.30(8) 5_665 5_665
O7 Li2 O58 80.70(8) . 5_665
O56 Li2 O58 67.84(8) . 5_665
O56 Li2 O58 112.16(8) 5_665 5_665
O57 Li2 O58 71.93(8) 5_665 5_665
O57 Li2 O58 108.07(8) . 5_665
O58 Li2 O58 180.0 . 5_665
O7 Li2 O6 107.43(8) 5_665 .
O7 Li2 O6 72.57(8) . .
O56 Li2 O6 41.26(8) . .
O56 Li2 O6 138.74(8) 5_665 .
O57 Li2 O6 76.35(8) 5_665 .
O57 Li2 O6 103.65(8) . .
O58 Li2 O6 95.26(8) . .
O58 Li2 O6 84.74(8) 5_665 .
O7 Li2 O6 72.57(8) 5_665 5_665
O7 Li2 O6 107.43(8) . 5_665
O56 Li2 O6 138.74(8) . 5_665
O56 Li2 O6 41.26(8) 5_665 5_665
O57 Li2 O6 103.66(8) 5_665 5_665
O57 Li2 O6 76.34(8) . 5_665
O58 Li2 O6 84.74(8) . 5_665
O58 Li2 O6 95.26(8) 5_665 5_665
O6 Li2 O6 180.0 . 5_665
O7 Li2 O55 82.68(8) 5_665 .
O7 Li2 O55 97.32(8) . .
O56 Li2 O55 71.96(8) . .
O56 Li2 O55 108.04(8) 5_665 .
O57 Li2 O55 66.24(8) 5_665 .
O57 Li2 O55 113.76(8) . .
O58 Li2 O55 70.99(8) . .
O58 Li2 O55 109.01(8) 5_665 .
O6 Li2 O55 32.17(8) . .
O6 Li2 O55 147.83(8) 5_665 .
O7 Li2 O55 97.32(8) 5_665 5_665
O7 Li2 O55 82.68(8) . 5_665
O56 Li2 O55 108.04(8) . 5_665
O56 Li2 O55 71.96(8) 5_665 5_665
O57 Li2 O55 113.76(8) 5_665 5_665
O57 Li2 O55 66.24(8) . 5_665
O58 Li2 O55 109.01(8) . 5_665
O58 Li2 O55 70.99(8) 5_665 5_665
O6 Li2 O55 147.83(8) . 5_665
O6 Li2 O55 32.17(8) 5_665 5_665
O55 Li2 O55 180.00(9) . 5_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 Si3 2.3698(5) .
Si1 Si2 2.3735(5) .
Si2 C1 1.9055(17) .
Si2 C6 1.9415(15) .
Si2 C2 1.9504(17) .
Si3 C10 1.9079(17) .
Si3 C11 1.9438(15) .
Si3 C15 1.9444(16) .
O1 C19 1.4237(19) .
O1 C22 1.4272(19) 2_655
O1 Li1 2.307(2) .
O2 C21 1.4291(19) .
O2 C20 1.431(2) .
O2 Li1 2.347(2) .
O3 C23 1.422(2) .
O3 C26 1.438(2) 2_655
O3 Li1 2.376(3) .
O4 C25 1.425(2) .
O4 C24 1.436(2) .
O4 Li1 2.407(3) .
O5 C27 1.424(4) .
O5 C34 1.426(3) .
O5 Li2 2.441(3) .
O6 C29 1.424(4) .
O6 C28 1.421(3) .
O6 Li2 2.387(3) .
O7 C31 1.427(4) .
O7 C30 1.422(3) .
O7 Li2 2.229(3) .
O8 C33 1.425(4) .
O8 C32 1.426(3) .
O8 Li2 2.442(3) .
O55 C77 1.423(3) .
O55 C84 1.424(4) .
O55 Li2 2.411(3) .
O56 C78 1.423(4) .
O56 C79 1.424(3) .
O56 Li2 2.271(3) .
O57 C80 1.426(4) .
O57 C81 1.429(3) .
O57 Li2 2.295(2) .
O58 C83 1.424(3) .
O58 C82 1.425(4) .
O58 Li2 2.348(3) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C4 1.539(3) .
C2 C5 1.543(2) .
C2 C3 1.544(2) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.530(2) .
C6 C9 1.533(2) .
C6 C8 1.541(2) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C14 1.532(2) .
C11 C13 1.533(2) .
C11 C12 1.535(2) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.537(2) .
C15 C18 1.537(2) .
C15 C17 1.537(3) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.508(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.510(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O1 1.4272(19) 2_655
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.499(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.499(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 O3 1.438(2) 2_655
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.510(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.511(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.510(5) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.512(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C77 C78 1.512(6) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C80 1.516(5) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 C82 1.513(5) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 C84 1.513(5) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
Li1 O1 2.307(2) 2_655
Li1 O2 2.347(2) 2_655
Li1 O3 2.376(3) 2_655
Li1 O4 2.407(3) 2_655
Li2 O7 2.229(3) 5_665
Li2 O56 2.271(3) 5_665
Li2 O57 2.295(2) 5_665
Li2 O58 2.348(3) 5_665
Li2 O6 2.387(3) 5_665
Li2 O55 2.411(3) 5_665
