#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:20:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178895 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/24/4112496.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_4112496
loop_
_publ_author_name
'Norio Nakata'
'Rika Izumi'
'Vladimir Ya. Lee'
'Masaaki Ichinohe'
'Akira Sekiguchi'
_publ_section_title
;
 1,3-Disila-2-gallata- and -indata allenic Anions [>SiMSi<]-.Li+ (M = Ga,
 In): Compounds Featuring Double Bonds between Elements of Groups 13 and
 14
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5058
_journal_page_last               5059
_journal_paper_doi               10.1021/ja040001h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C58 H122 Ga Li O4 Si6'
_chemical_formula_weight         1128.76
_chemical_melting_point          427(1)
_chemical_name_systematic
; 
 Tetrakis(tetrahydrofuran)lithium(I) 1,1,3,3-tetrakis-
[di-tert-butyl(methyl)silyl]-1,3-disila-2-gallataallene 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 104.763(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.2290(12)
_cell_length_b                   12.0770(5)
_cell_length_c                   24.5730(11)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.17
_cell_volume                     6953.0(6)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15933
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       cube
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         15933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0816P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                9382
_reflns_number_total             15933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja040001h.cif
_cod_data_source_block           a
_cod_original_cell_volume        6953.0(5)
_cod_original_sg_symbol_H-M      'P 2/n '
_cod_database_code               4112496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Ga1 Ga 0.747608(14) 0.13843(3) 0.504831(14) 0.02931(9) Uani 1 1 d .
Si1 Si 0.84301(4) 0.16314(7) 0.54323(4) 0.02994(19) Uani 1 1 d .
Si2 Si 0.88560(4) 0.01160(7) 0.59919(3) 0.03013(19) Uani 1 1 d .
C1 C 0.96581(14) 0.0236(3) 0.61374(15) 0.0461(8) Uani 1 1 d .
H1 H 0.9838 -0.0234 0.6459 0.069 Uiso 1 1 calc R
H2 H 0.9772 0.1008 0.6224 0.069 Uiso 1 1 calc R
H3 H 0.9780 -0.0004 0.5805 0.069 Uiso 1 1 calc R
C2 C 0.86789(14) -0.1364(2) 0.57028(13) 0.0371(7) Uani 1 1 d .
C3 C 0.91037(16) -0.2237(3) 0.60311(15) 0.0499(9) Uani 1 1 d .
H4 H 0.9015 -0.2962 0.5851 0.075 Uiso 1 1 calc R
H5 H 0.9071 -0.2276 0.6420 0.075 Uiso 1 1 calc R
H6 H 0.9494 -0.2024 0.6030 0.075 Uiso 1 1 calc R
C4 C 0.80660(15) -0.1711(3) 0.57082(16) 0.0525(10) Uani 1 1 d .
H7 H 0.7795 -0.1153 0.5510 0.079 Uiso 1 1 calc R
H8 H 0.8038 -0.1770 0.6098 0.079 Uiso 1 1 calc R
H9 H 0.7976 -0.2428 0.5520 0.079 Uiso 1 1 calc R
C5 C 0.87146(17) -0.1394(3) 0.50887(14) 0.0482(9) Uani 1 1 d .
H10 H 0.8649 -0.2152 0.4944 0.072 Uiso 1 1 calc R
H11 H 0.9094 -0.1146 0.5068 0.072 Uiso 1 1 calc R
H12 H 0.8424 -0.0902 0.4862 0.072 Uiso 1 1 calc R
C6 C 0.86884(17) 0.0311(3) 0.67149(14) 0.0463(9) Uani 1 1 d .
C7 C 0.9035(2) 0.1340(3) 0.69918(15) 0.0685(13) Uani 1 1 d .
H13 H 0.8951 0.1969 0.6731 0.103 Uiso 1 1 calc R
H14 H 0.9444 0.1172 0.7079 0.103 Uiso 1 1 calc R
H15 H 0.8929 0.1528 0.7340 0.103 Uiso 1 1 calc R
C8 C 0.80493(19) 0.0530(4) 0.66542(18) 0.0704(14) Uani 1 1 d .
H16 H 0.7824 -0.0076 0.6443 0.106 Uiso 1 1 calc R
H17 H 0.7940 0.1229 0.6453 0.106 Uiso 1 1 calc R
H18 H 0.7978 0.0577 0.7028 0.106 Uiso 1 1 calc R
C9 C 0.88811(18) -0.0669(3) 0.71234(14) 0.0541(10) Uani 1 1 d .
H19 H 0.8838 -0.0470 0.7497 0.081 Uiso 1 1 calc R
H20 H 0.9282 -0.0840 0.7149 0.081 Uiso 1 1 calc R
H21 H 0.8646 -0.1319 0.6983 0.081 Uiso 1 1 calc R
Si3 Si 0.88757(4) 0.23097(7) 0.47490(3) 0.03068(19) Uani 1 1 d .
C10 C 0.96472(14) 0.1851(3) 0.49272(15) 0.0487(9) Uani 1 1 d .
H22 H 0.9855 0.2284 0.4707 0.073 Uiso 1 1 calc R
H23 H 0.9667 0.1064 0.4838 0.073 Uiso 1 1 calc R
H24 H 0.9819 0.1969 0.5329 0.073 Uiso 1 1 calc R
C11 C 0.85671(15) 0.1879(3) 0.39670(13) 0.0397(8) Uani 1 1 d .
C12 C 0.8439(2) 0.0638(3) 0.39352(15) 0.0604(11) Uani 1 1 d .
H25 H 0.8315 0.0409 0.3540 0.091 Uiso 1 1 calc R
H26 H 0.8135 0.0480 0.4122 0.091 Uiso 1 1 calc R
H27 H 0.8784 0.0228 0.4123 0.091 Uiso 1 1 calc R
C13 C 0.90004(16) 0.2099(3) 0.36163(14) 0.0542(10) Uani 1 1 d .
H28 H 0.8827 0.1915 0.3221 0.081 Uiso 1 1 calc R
H29 H 0.9340 0.1639 0.3758 0.081 Uiso 1 1 calc R
H30 H 0.9110 0.2882 0.3646 0.081 Uiso 1 1 calc R
C14 C 0.80120(14) 0.2482(3) 0.36895(14) 0.0434(8) Uani 1 1 d .
H31 H 0.8091 0.3270 0.3651 0.065 Uiso 1 1 calc R
H32 H 0.7741 0.2398 0.3923 0.065 Uiso 1 1 calc R
H33 H 0.7847 0.2164 0.3316 0.065 Uiso 1 1 calc R
C15 C 0.88922(14) 0.3902(3) 0.48379(13) 0.0371(7) Uani 1 1 d .
C16 C 0.92829(16) 0.4167(3) 0.54213(14) 0.0503(9) Uani 1 1 d .
H34 H 0.9293 0.4969 0.5482 0.075 Uiso 1 1 calc R
H35 H 0.9670 0.3899 0.5442 0.075 Uiso 1 1 calc R
H36 H 0.9136 0.3801 0.5712 0.075 Uiso 1 1 calc R
C17 C 0.83029(15) 0.4382(3) 0.48178(14) 0.0419(8) Uani 1 1 d .
H37 H 0.8339 0.5175 0.4906 0.063 Uiso 1 1 calc R
H38 H 0.8142 0.4002 0.5094 0.063 Uiso 1 1 calc R
H39 H 0.8051 0.4278 0.4440 0.063 Uiso 1 1 calc R
C18 C 0.91326(17) 0.4523(3) 0.43999(15) 0.0550(10) Uani 1 1 d .
H40 H 0.8871 0.4436 0.4026 0.082 Uiso 1 1 calc R
H41 H 0.9507 0.4217 0.4398 0.082 Uiso 1 1 calc R
H42 H 0.9173 0.5311 0.4497 0.082 Uiso 1 1 calc R
Si4 Si 0.65448(4) 0.17255(7) 0.46081(4) 0.03033(19) Uani 1 1 d .
Si5 Si 0.60753(3) 0.27140(7) 0.51881(3) 0.02856(18) Uani 1 1 d .
C19 C 0.52753(13) 0.2507(3) 0.49520(14) 0.0403(8) Uani 1 1 d .
H43 H 0.5178 0.1774 0.5071 0.061 Uiso 1 1 calc R
H44 H 0.5149 0.2561 0.4541 0.061 Uiso 1 1 calc R
H45 H 0.5085 0.3078 0.5121 0.061 Uiso 1 1 calc R
C20 C 0.61921(14) 0.4267(2) 0.50516(13) 0.0362(7) Uani 1 1 d .
C21 C 0.58280(15) 0.4540(3) 0.44582(15) 0.0461(9) Uani 1 1 d .
H46 H 0.5423 0.4473 0.4449 0.069 Uiso 1 1 calc R
H47 H 0.5920 0.4023 0.4187 0.069 Uiso 1 1 calc R
H48 H 0.5909 0.5298 0.4360 0.069 Uiso 1 1 calc R
C22 C 0.68202(14) 0.4521(3) 0.50767(15) 0.0438(8) Uani 1 1 d .
H49 H 0.6866 0.5318 0.5029 0.066 Uiso 1 1 calc R
H50 H 0.6933 0.4119 0.4775 0.066 Uiso 1 1 calc R
H51 H 0.7062 0.4287 0.5442 0.066 Uiso 1 1 calc R
C23 C 0.60037(16) 0.5056(3) 0.54701(15) 0.0474(9) Uani 1 1 d .
H52 H 0.6250 0.4942 0.5850 0.071 Uiso 1 1 calc R
H53 H 0.5607 0.4898 0.5469 0.071 Uiso 1 1 calc R
H54 H 0.6036 0.5825 0.5355 0.071 Uiso 1 1 calc R
C24 C 0.62830(13) 0.2331(3) 0.59773(12) 0.0336(7) Uani 1 1 d .
C25 C 0.68757(14) 0.2761(3) 0.62807(14) 0.0412(8) Uani 1 1 d .
H55 H 0.6987 0.2452 0.6662 0.062 Uiso 1 1 calc R
H56 H 0.6867 0.3570 0.6302 0.062 Uiso 1 1 calc R
H57 H 0.7153 0.2534 0.6073 0.062 Uiso 1 1 calc R
C26 C 0.58478(15) 0.2781(3) 0.62851(14) 0.0441(8) Uani 1 1 d .
H58 H 0.5965 0.2564 0.6682 0.066 Uiso 1 1 calc R
H59 H 0.5469 0.2475 0.6111 0.066 Uiso 1 1 calc R
H60 H 0.5833 0.3591 0.6257 0.066 Uiso 1 1 calc R
C27 C 0.62895(15) 0.1057(2) 0.60365(14) 0.0401(8) Uani 1 1 d .
H61 H 0.6596 0.0750 0.5889 0.060 Uiso 1 1 calc R
H62 H 0.5922 0.0756 0.5824 0.060 Uiso 1 1 calc R
H63 H 0.6354 0.0859 0.6434 0.060 Uiso 1 1 calc R
Si6 Si 0.60610(4) 0.01895(7) 0.41161(4) 0.03008(19) Uani 1 1 d .
C28 C 0.53291(16) 0.0012(3) 0.4238(2) 0.0642(12) Uani 1 1 d .
H64 H 0.5135 -0.0611 0.4014 0.096 Uiso 1 1 calc R
H65 H 0.5107 0.0690 0.4127 0.096 Uiso 1 1 calc R
H66 H 0.5365 -0.0134 0.4638 0.096 Uiso 1 1 calc R
C29 C 0.59310(17) 0.0551(3) 0.33253(14) 0.0486(9) Uani 1 1 d .
C30 C 0.5565(3) -0.0315(4) 0.29397(18) 0.119(3) Uani 1 1 d .
H67 H 0.5246 -0.0533 0.3094 0.178 Uiso 1 1 calc R
H68 H 0.5799 -0.0966 0.2915 0.178 Uiso 1 1 calc R
H69 H 0.5417 0.0001 0.2563 0.178 Uiso 1 1 calc R
C31 C 0.56135(18) 0.1656(3) 0.32176(18) 0.0645(12) Uani 1 1 d .
H70 H 0.5555 0.1863 0.2821 0.097 Uiso 1 1 calc R
H71 H 0.5839 0.2229 0.3457 0.097 Uiso 1 1 calc R
H72 H 0.5243 0.1584 0.3306 0.097 Uiso 1 1 calc R
C32 C 0.6494(2) 0.0705(4) 0.31612(16) 0.0737(14) Uani 1 1 d .
H73 H 0.6417 0.0982 0.2774 0.111 Uiso 1 1 calc R
H74 H 0.6693 -0.0008 0.3187 0.111 Uiso 1 1 calc R
H75 H 0.6734 0.1237 0.3417 0.111 Uiso 1 1 calc R
C33 C 0.64294(15) -0.1226(2) 0.42992(13) 0.0385(7) Uani 1 1 d .
C34 C 0.64712(16) -0.1467(3) 0.49261(15) 0.0529(9) Uani 1 1 d .
H76 H 0.6678 -0.2163 0.5035 0.079 Uiso 1 1 calc R
H77 H 0.6086 -0.1529 0.4983 0.079 Uiso 1 1 calc R
H78 H 0.6676 -0.0861 0.5158 0.079 Uiso 1 1 calc R
C35 C 0.70332(16) -0.1267(3) 0.42153(15) 0.0516(10) Uani 1 1 d .
H79 H 0.7211 -0.1976 0.4353 0.077 Uiso 1 1 calc R
H80 H 0.7260 -0.0660 0.4425 0.077 Uiso 1 1 calc R
H81 H 0.7015 -0.1190 0.3814 0.077 Uiso 1 1 calc R
C36 C 0.6084(2) -0.2183(3) 0.39523(19) 0.0790(15) Uani 1 1 d .
H82 H 0.6062 -0.2072 0.3552 0.119 Uiso 1 1 calc R
H83 H 0.5698 -0.2194 0.4009 0.119 Uiso 1 1 calc R
H84 H 0.6274 -0.2889 0.4076 0.119 Uiso 1 1 calc R
Li1 Li 0.7500 0.6158(6) 0.7500 0.0413(19) Uani 1 2 d S
O1 O 0.77404(10) 0.52150(18) 0.69914(10) 0.0457(6) Uani 1 1 d .
C37 C 0.81086(17) 0.4262(3) 0.71569(18) 0.0572(10) Uani 1 1 d .
H85 H 0.8304 0.4298 0.7563 0.069 Uiso 1 1 calc R
H86 H 0.7884 0.3569 0.7083 0.069 Uiso 1 1 calc R
C38 C 0.8512(3) 0.4305(5) 0.6828(4) 0.163(4) Uani 1 1 d .
H87 H 0.8882 0.4580 0.7060 0.196 Uiso 1 1 calc R
H88 H 0.8572 0.3552 0.6694 0.196 Uiso 1 1 calc R
C39 C 0.8319(2) 0.4992(6) 0.6376(2) 0.111(2) Uani 1 1 d .
H89 H 0.8161 0.4551 0.6032 0.133 Uiso 1 1 calc R
H90 H 0.8635 0.5452 0.6315 0.133 Uiso 1 1 calc R
C40 C 0.78619(18) 0.5715(3) 0.65034(15) 0.0560(10) Uani 1 1 d .
H91 H 0.8001 0.6483 0.6585 0.067 Uiso 1 1 calc R
H92 H 0.7518 0.5723 0.6183 0.067 Uiso 1 1 calc R
O2 O 0.81170(12) 0.7138(2) 0.78379(13) 0.0639(8) Uani 1 1 d .
C41 C 0.86982(18) 0.6743(4) 0.80210(17) 0.0641(11) Uani 1 1 d .
H93 H 0.8884 0.6756 0.7706 0.077 Uiso 1 1 calc R
H94 H 0.8708 0.5976 0.8165 0.077 Uiso 1 1 calc R
C42 C 0.8993(3) 0.7515(5) 0.8478(2) 0.103(2) Uani 1 1 d .
H95 H 0.9203 0.8098 0.8331 0.124 Uiso 1 1 calc R
H96 H 0.9262 0.7112 0.8785 0.124 Uiso 1 1 calc R
C43 C 0.8510(4) 0.8001(5) 0.8680(2) 0.154(4) Uani 1 1 d .
H97 H 0.8399 0.7505 0.8954 0.185 Uiso 1 1 calc R
H98 H 0.8616 0.8733 0.8857 0.185 Uiso 1 1 calc R
C44 C 0.8060(3) 0.8100(4) 0.8174(3) 0.104(2) Uani 1 1 d .
H99 H 0.8100 0.8792 0.7972 0.125 Uiso 1 1 calc R
H100 H 0.7683 0.8102 0.8262 0.125 Uiso 1 1 calc R
Li2 Li 0.7500 0.6513(6) 0.2500 0.0372(17) Uani 1 2 d S
O3 O 0.70271(11) 0.5617(2) 0.28249(9) 0.0485(6) Uani 1 1 d .
C45 C 0.70692(18) 0.5276(3) 0.33964(15) 0.0526(10) Uani 1 1 d .
H101 H 0.6948 0.5883 0.3611 0.063 Uiso 1 1 calc R
H102 H 0.7467 0.5070 0.3587 0.063 Uiso 1 1 calc R
C46 C 0.66792(17) 0.4291(3) 0.33583(16) 0.0552(10) Uani 1 1 d .
H103 H 0.6298 0.4518 0.3396 0.066 Uiso 1 1 calc R
H104 H 0.6842 0.3738 0.3652 0.066 Uiso 1 1 calc R
C47 C 0.66449(17) 0.3838(3) 0.27778(16) 0.0528(9) Uani 1 1 d .
H105 H 0.6978 0.3363 0.2776 0.063 Uiso 1 1 calc R
H106 H 0.6290 0.3408 0.2632 0.063 Uiso 1 1 calc R
C48 C 0.66476(17) 0.4865(3) 0.24460(16) 0.0552(10) Uani 1 1 d .
H107 H 0.6790 0.4713 0.2110 0.066 Uiso 1 1 calc R
H108 H 0.6259 0.5181 0.2322 0.066 Uiso 1 1 calc R
O4 O 0.69977(12) 0.7455(2) 0.19661(10) 0.0562(7) Uani 1 1 d .
C49 C 0.67250(17) 0.7428(4) 0.13736(14) 0.0557(10) Uani 1 1 d .
H109 H 0.6812 0.6727 0.1204 0.067 Uiso 1 1 calc R
H110 H 0.6855 0.8055 0.1178 0.067 Uiso 1 1 calc R
C50 C 0.60978(17) 0.7517(4) 0.13306(18) 0.0633(11) Uani 1 1 d .
H111 H 0.5928 0.6778 0.1353 0.076 Uiso 1 1 calc R
H112 H 0.5895 0.7879 0.0974 0.076 Uiso 1 1 calc R
C51 C 0.6075(2) 0.8218(3) 0.1830(2) 0.0681(13) Uani 1 1 d .
H113 H 0.5964 0.8987 0.1711 0.082 Uiso 1 1 calc R
H114 H 0.5794 0.7914 0.2021 0.082 Uiso 1 1 calc R
C52 C 0.6663(2) 0.8193(4) 0.22166(19) 0.0905(18) Uani 1 1 d .
H115 H 0.6832 0.8944 0.2258 0.109 Uiso 1 1 calc R
H116 H 0.6651 0.7920 0.2593 0.109 Uiso 1 1 calc R
C53 C 0.50698(16) 0.4452(3) 0.28257(17) 0.0538(10) Uani 1 1 d .
H117 H 0.5092 0.3909 0.3110 0.065 Uiso 1 1 calc R
C54 C 0.50883(17) 0.5560(3) 0.29622(16) 0.0545(10) Uani 1 1 d .
H118 H 0.5123 0.5785 0.3340 0.065 Uiso 1 1 calc R
C55 C 0.50553(17) 0.6348(3) 0.25411(18) 0.0581(10) Uani 1 1 d .
H119 H 0.5070 0.7114 0.2632 0.070 Uiso 1 1 calc R
C56 C 0.50009(16) 0.6017(3) 0.19915(17) 0.0567(10) Uani 1 1 d .
H120 H 0.4973 0.6555 0.1704 0.068 Uiso 1 1 calc R
C57 C 0.49871(16) 0.4901(4) 0.18595(17) 0.0575(10) Uani 1 1 d .
H121 H 0.4956 0.4673 0.1483 0.069 Uiso 1 1 calc R
C58 C 0.50183(16) 0.4130(3) 0.22740(18) 0.0569(10) Uani 1 1 d .
H122 H 0.5004 0.3365 0.2182 0.068 Uiso 1 1 calc R
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'
Ga Ga 0.2307 1.6083 '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
Si4 Ga1 Si1 161.61(3) . .
Ga1 Si1 Si3 110.46(4) . .
Ga1 Si1 Si2 112.67(4) . .
Si3 Si1 Si2 118.13(4) . .
C1 Si2 C2 105.18(15) . .
C1 Si2 C6 105.26(17) . .
C2 Si2 C6 111.82(14) . .
C1 Si2 Si1 109.05(11) . .
C2 Si2 Si1 118.67(10) . .
C6 Si2 Si1 106.10(11) . .
C5 C2 C4 107.3(3) . .
C5 C2 C3 107.5(3) . .
C4 C2 C3 108.9(3) . .
C5 C2 Si2 108.7(2) . .
C4 C2 Si2 111.8(2) . .
C3 C2 Si2 112.5(2) . .
C8 C6 C9 108.9(3) . .
C8 C6 C7 108.8(3) . .
C9 C6 C7 106.7(3) . .
C8 C6 Si2 111.9(3) . .
C9 C6 Si2 113.8(2) . .
C7 C6 Si2 106.4(2) . .
C10 Si3 C15 105.91(16) . .
C10 Si3 C11 105.01(15) . .
C15 Si3 C11 111.62(14) . .
C10 Si3 Si1 109.74(11) . .
C15 Si3 Si1 105.33(9) . .
C11 Si3 Si1 118.62(11) . .
C12 C11 C14 107.4(3) . .
C12 C11 C13 107.3(3) . .
C14 C11 C13 108.4(3) . .
C12 C11 Si3 109.5(2) . .
C14 C11 Si3 112.7(2) . .
C13 C11 Si3 111.2(3) . .
C17 C15 C16 107.4(3) . .
C17 C15 C18 107.9(3) . .
C16 C15 C18 107.3(3) . .
C17 C15 Si3 112.4(2) . .
C16 C15 Si3 107.6(2) . .
C18 C15 Si3 113.9(2) . .
Ga1 Si4 Si6 113.84(4) . .
Ga1 Si4 Si5 112.10(4) . .
Si6 Si4 Si5 117.02(4) . .
C19 Si5 C24 105.11(14) . .
C19 Si5 C20 104.95(14) . .
C24 Si5 C20 113.15(14) . .
C19 Si5 Si4 111.19(11) . .
C24 Si5 Si4 116.26(10) . .
C20 Si5 Si4 105.70(10) . .
C21 C20 C22 108.6(3) . .
C21 C20 C23 107.6(3) . .
C22 C20 C23 107.8(3) . .
C21 C20 Si5 107.4(2) . .
C22 C20 Si5 111.9(2) . .
C23 C20 Si5 113.5(2) . .
C25 C24 C27 107.8(3) . .
C25 C24 C26 108.4(3) . .
C27 C24 C26 107.2(2) . .
C25 C24 Si5 112.3(2) . .
C27 C24 Si5 109.1(2) . .
C26 C24 Si5 111.8(2) . .
C28 Si6 C33 105.11(17) . .
C28 Si6 C29 105.4(2) . .
C33 Si6 C29 112.41(15) . .
C28 Si6 Si4 111.89(12) . .
C33 Si6 Si4 115.99(11) . .
C29 Si6 Si4 105.63(11) . .
C31 C29 C32 107.0(3) . .
C31 C29 C30 107.6(4) . .
C32 C29 C30 109.5(4) . .
C31 C29 Si6 108.4(3) . .
C32 C29 Si6 111.3(3) . .
C30 C29 Si6 112.8(3) . .
C35 C33 C34 107.9(3) . .
C35 C33 C36 107.6(3) . .
C34 C33 C36 107.3(3) . .
C35 C33 Si6 113.5(2) . .
C34 C33 Si6 107.9(2) . .
C36 C33 Si6 112.3(3) . .
O1 Li1 O1 105.8(4) 2_656 .
O1 Li1 O2 115.00(12) 2_656 .
O1 Li1 O2 108.67(10) . .
O1 Li1 O2 108.67(10) 2_656 2_656
O1 Li1 O2 115.00(12) . 2_656
O2 Li1 O2 104.0(4) . 2_656
C40 O1 C37 109.0(3) . .
C40 O1 Li1 117.5(3) . .
C37 O1 Li1 124.4(3) . .
C38 C37 O1 106.0(4) . .
C39 C38 C37 109.9(5) . .
C38 C39 C40 107.5(4) . .
O1 C40 C39 104.3(4) . .
C41 O2 C44 108.3(4) . .
C41 O2 Li1 121.3(3) . .
C44 O2 Li1 124.2(3) . .
O2 C41 C42 105.6(4) . .
C41 C42 C43 103.3(5) . .
C44 C43 C42 103.4(4) . .
C43 C44 O2 105.3(5) . .
O3 Li2 O3 110.3(4) . 2_655
O3 Li2 O4 113.38(10) . 2_655
O3 Li2 O4 106.30(11) 2_655 2_655
O3 Li2 O4 106.30(11) . .
O3 Li2 O4 113.38(10) 2_655 .
O4 Li2 O4 107.3(4) 2_655 .
C45 O3 C48 108.8(3) . .
C45 O3 Li2 132.3(2) . .
C48 O3 Li2 116.1(2) . .
O3 C45 C46 106.1(3) . .
C45 C46 C47 103.2(3) . .
C48 C47 C46 102.0(3) . .
O3 C48 C47 105.2(3) . .
C49 O4 C52 106.4(3) . .
C49 O4 Li2 136.6(3) . .
C52 O4 Li2 113.7(2) . .
O4 C49 C50 105.4(3) . .
C49 C50 C51 103.3(4) . .
C52 C51 C50 106.2(3) . .
O4 C52 C51 106.8(4) . .
C54 C53 C58 120.0(4) . .
C53 C54 C55 119.4(4) . .
C56 C55 C54 120.0(4) . .
C55 C56 C57 120.1(4) . .
C58 C57 C56 119.7(4) . .
C57 C58 C53 120.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 Si4 2.2775(9) .
Ga1 Si1 2.2828(9) .
Si1 Si3 2.3621(11) .
Si1 Si2 2.3627(11) .
Si2 C1 1.890(3) .
Si2 C2 1.931(3) .
Si2 C6 1.935(3) .
C2 C5 1.534(4) .
C2 C4 1.546(4) .
C2 C3 1.548(4) .
C6 C8 1.540(5) .
C6 C9 1.545(4) .
C6 C7 1.556(5) .
Si3 C10 1.891(3) .
Si3 C15 1.935(3) .
Si3 C11 1.947(3) .
C11 C12 1.530(5) .
C11 C14 1.528(5) .
C11 C13 1.542(4) .
C15 C17 1.530(4) .
C15 C16 1.537(5) .
C15 C18 1.543(4) .
Si4 Si6 2.3568(11) .
Si4 Si5 2.3615(11) .
Si5 C19 1.893(3) .
Si5 C24 1.932(3) .
Si5 C20 1.938(3) .
C20 C21 1.536(5) .
C20 C22 1.538(4) .
C20 C23 1.554(4) .
C24 C25 1.530(4) .
C24 C27 1.545(4) .
C24 C26 1.545(4) .
Si6 C28 1.885(3) .
Si6 C33 1.928(3) .
Si6 C29 1.938(3) .
C29 C31 1.529(5) .
C29 C32 1.530(6) .
C29 C30 1.532(5) .
C33 C35 1.529(5) .
C33 C34 1.545(4) .
C33 C36 1.549(5) .
Li1 O1 1.889(5) 2_656
Li1 O1 1.889(5) .
Li1 O2 1.922(5) .
Li1 O2 1.922(5) 2_656
O1 C40 1.438(4) .
O1 C37 1.449(4) .
C37 C38 1.420(7) .
C38 C39 1.369(8) .
C39 C40 1.504(6) .
O2 C41 1.446(5) .
O2 C44 1.453(5) .
C41 C42 1.495(6) .
C42 C43 1.500(9) .
C43 C44 1.435(9) .
Li2 O3 1.894(5) .
Li2 O3 1.894(5) 2_655
Li2 O4 1.919(5) 2_655
Li2 O4 1.919(5) .
O3 C45 1.442(4) .
O3 C48 1.450(4) .
C45 C46 1.507(5) .
C46 C47 1.510(5) .
C47 C48 1.486(5) .
O4 C49 1.438(4) .
O4 C52 1.443(4) .
C49 C50 1.500(5) .
C50 C51 1.504(6) .
C51 C52 1.498(6) .
C53 C54 1.377(5) .
C53 C58 1.385(5) .
C54 C55 1.393(5) .
C55 C56 1.382(5) .
C56 C57 1.384(5) .
C57 C58 1.368(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Si4 Ga1 Si1 Si3 -58.33(12) .
Si4 Ga1 Si1 Si2 167.16(9) .
Ga1 Si1 Si2 C1 166.08(12) .
Si3 Si1 Si2 C1 35.32(14) .
Ga1 Si1 Si2 C2 45.78(12) .
Si3 Si1 Si2 C2 -84.98(12) .
Ga1 Si1 Si2 C6 -81.00(13) .
Si3 Si1 Si2 C6 148.24(13) .
C1 Si2 C2 C5 -76.8(3) .
C6 Si2 C2 C5 169.5(2) .
Si1 Si2 C2 C5 45.5(3) .
C1 Si2 C2 C4 165.0(2) .
C6 Si2 C2 C4 51.3(3) .
Si1 Si2 C2 C4 -72.8(2) .
C1 Si2 C2 C3 42.1(3) .
C6 Si2 C2 C3 -71.6(3) .
Si1 Si2 C2 C3 164.4(2) .
C1 Si2 C6 C8 165.6(3) .
C2 Si2 C6 C8 -80.7(3) .
Si1 Si2 C6 C8 50.1(3) .
C1 Si2 C6 C9 -70.4(3) .
C2 Si2 C6 C9 43.3(3) .
Si1 Si2 C6 C9 174.1(3) .
C1 Si2 C6 C7 46.8(3) .
C2 Si2 C6 C7 160.5(2) .
Si1 Si2 C6 C7 -68.7(3) .
Ga1 Si1 Si3 C10 -151.71(14) .
Si2 Si1 Si3 C10 -19.97(15) .
Ga1 Si1 Si3 C15 94.69(11) .
Si2 Si1 Si3 C15 -133.56(11) .
Ga1 Si1 Si3 C11 -31.11(12) .
Si2 Si1 Si3 C11 100.64(12) .
C10 Si3 C11 C12 78.2(3) .
C15 Si3 C11 C12 -167.5(2) .
Si1 Si3 C11 C12 -44.8(3) .
C10 Si3 C11 C14 -162.2(2) .
C15 Si3 C11 C14 -47.9(3) .
Si1 Si3 C11 C14 74.8(2) .
C10 Si3 C11 C13 -40.2(3) .
C15 Si3 C11 C13 74.1(3) .
Si1 Si3 C11 C13 -163.2(2) .
C10 Si3 C15 C17 -169.1(2) .
C11 Si3 C15 C17 77.1(2) .
Si1 Si3 C15 C17 -52.9(2) .
C10 Si3 C15 C16 -51.1(2) .
C11 Si3 C15 C16 -164.8(2) .
Si1 Si3 C15 C16 65.1(2) .
C10 Si3 C15 C18 67.7(3) .
C11 Si3 C15 C18 -46.0(3) .
Si1 Si3 C15 C18 -176.1(2) .
Si1 Ga1 Si4 Si6 150.14(9) .
Si1 Ga1 Si4 Si5 -74.18(11) .
Ga1 Si4 Si5 C19 -157.63(11) .
Si6 Si4 Si5 C19 -23.46(13) .
Ga1 Si4 Si5 C24 -37.43(12) .
Si6 Si4 Si5 C24 96.74(12) .
Ga1 Si4 Si5 C20 89.02(11) .
Si6 Si4 Si5 C20 -136.81(11) .
C19 Si5 C20 C21 -46.5(2) .
C24 Si5 C20 C21 -160.5(2) .
Si4 Si5 C20 C21 71.2(2) .
C19 Si5 C20 C22 -165.5(2) .
C24 Si5 C20 C22 80.5(3) .
Si4 Si5 C20 C22 -47.8(2) .
C19 Si5 C20 C23 72.3(3) .
C24 Si5 C20 C23 -41.8(3) .
Si4 Si5 C20 C23 -170.1(2) .
C19 Si5 C24 C25 -163.4(2) .
C20 Si5 C24 C25 -49.4(3) .
Si4 Si5 C24 C25 73.2(2) .
C19 Si5 C24 C27 77.2(2) .
C20 Si5 C24 C27 -168.9(2) .
Si4 Si5 C24 C27 -46.3(2) .
C19 Si5 C24 C26 -41.3(3) .
C20 Si5 C24 C26 72.7(3) .
Si4 Si5 C24 C26 -164.68(19) .
Ga1 Si4 Si6 C28 136.11(17) .
Si5 Si4 Si6 C28 2.71(17) .
Ga1 Si4 Si6 C33 15.56(12) .
Si5 Si4 Si6 C33 -117.84(12) .
Ga1 Si4 Si6 C29 -109.67(13) .
Si5 Si4 Si6 C29 116.93(13) .
C28 Si6 C29 C31 63.4(3) .
C33 Si6 C29 C31 177.3(3) .
Si4 Si6 C29 C31 -55.2(3) .
C28 Si6 C29 C32 -179.2(3) .
C33 Si6 C29 C32 -65.2(3) .
Si4 Si6 C29 C32 62.2(3) .
C28 Si6 C29 C30 -55.7(4) .
C33 Si6 C29 C30 58.3(4) .
Si4 Si6 C29 C30 -174.3(3) .
C28 Si6 C33 C35 178.8(3) .
C29 Si6 C33 C35 64.6(3) .
Si4 Si6 C33 C35 -57.1(3) .
C28 Si6 C33 C34 -61.7(3) .
C29 Si6 C33 C34 -175.9(2) .
Si4 Si6 C33 C34 62.4(2) .
C28 Si6 C33 C36 56.4(3) .
C29 Si6 C33 C36 -57.8(3) .
Si4 Si6 C33 C36 -179.5(3) .
O1 Li1 O1 C40 170.4(3) 2_656
O2 Li1 O1 C40 -65.5(3) .
O2 Li1 O1 C40 50.5(4) 2_656
O1 Li1 O1 C37 -46.5(3) 2_656
O2 Li1 O1 C37 77.6(4) .
O2 Li1 O1 C37 -166.4(3) 2_656
C40 O1 C37 C38 9.5(6) .
Li1 O1 C37 C38 -136.2(5) .
O1 C37 C38 C39 -17.6(8) .
C37 C38 C39 C40 18.5(9) .
C37 O1 C40 C39 1.1(5) .
Li1 O1 C40 C39 149.5(3) .
C38 C39 C40 O1 -11.9(7) .
O1 Li1 O2 C41 76.2(4) 2_656
O1 Li1 O2 C41 -42.2(4) .
O2 Li1 O2 C41 -165.1(3) 2_656
O1 Li1 O2 C44 -72.8(5) 2_656
O1 Li1 O2 C44 168.8(4) .
O2 Li1 O2 C44 45.9(4) 2_656
C44 O2 C41 C42 -0.7(5) .
Li1 O2 C41 C42 -154.0(3) .
O2 C41 C42 C43 22.4(5) .
C41 C42 C43 C44 -36.2(6) .
C42 C43 C44 O2 36.2(6) .
C41 O2 C44 C43 -22.5(5) .
Li1 O2 C44 C43 129.8(5) .
O3 Li2 O3 C45 99.4(4) 2_655
O4 Li2 O3 C45 -19.7(5) 2_655
O4 Li2 O3 C45 -137.3(3) .
O3 Li2 O3 C48 -59.4(2) 2_655
O4 Li2 O3 C48 -178.5(3) 2_655
O4 Li2 O3 C48 63.9(4) .
C48 O3 C45 C46 -1.9(4) .
Li2 O3 C45 C46 -161.9(4) .
O3 C45 C46 C47 24.3(4) .
C45 C46 C47 C48 -36.8(4) .
C45 O3 C48 C47 -21.8(4) .
Li2 O3 C48 C47 141.8(3) .
C46 C47 C48 O3 36.2(4) .
O3 Li2 O4 C49 -93.3(4) .
O3 Li2 O4 C49 28.0(5) 2_655
O4 Li2 O4 C49 145.1(4) 2_655
O3 Li2 O4 C52 62.5(4) .
O3 Li2 O4 C52 -176.1(4) 2_655
O4 Li2 O4 C52 -59.1(3) 2_655
C52 O4 C49 C50 -34.9(5) .
Li2 O4 C49 C50 122.1(4) .
O4 C49 C50 C51 31.8(4) .
C49 C50 C51 C52 -17.1(5) .
C49 O4 C52 C51 23.7(5) .
Li2 O4 C52 C51 -139.3(3) .
C50 C51 C52 O4 -3.3(5) .
C58 C53 C54 C55 -0.1(6) .
C53 C54 C55 C56 0.4(6) .
C54 C55 C56 C57 -0.9(6) .
C55 C56 C57 C58 1.0(6) .
C56 C57 C58 C53 -0.7(6) .
C54 C53 C58 C57 0.2(6) .
