#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:43:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178821 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/75/4107598.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_4107598
loop_
_publ_author_name
'Kai Abersfelder'
'David Scheschkewitz'
_publ_contact_author_address
;
Dr. David Scheschkewitz
Institute for Inorganic Chemistry
Julius-Maximilians-University
Am Hubland
97074 Würzburg
GERMANY
;
_publ_contact_author_email       scheschkewitz@mail.uni-wuerzburg.de
_publ_contact_author_fax         +49-931-888-4623
_publ_contact_author_name        'Dr. David Scheschkewitz'
_publ_contact_author_phone       +49-931-888-4788
_publ_section_title
;
 Syntheses of Trisila Analogues of Allyl Chlorides and Their
 Transformations to Chlorocyclotrisilanes, Cyclotrisilanides, and a
 Trisilaindane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4114
_journal_page_last               4121
_journal_paper_doi               10.1021/ja711169w
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C61 H89 Li O Si3, 0.5(C6 H14)'
_chemical_formula_sum            'C64 H96 Li O Si3'
_chemical_formula_weight         972.62
_chemical_name_common            Tip3Ph2-Cyclotrisilanid
_chemical_name_systematic
; 
 rac-1,2,2-Tris(2,4,6-triisopropylpheny)-3,3-phenylcyclotrisilanid 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.423(2)
_cell_angle_beta                 100.153(2)
_cell_angle_gamma                112.9560(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9877(9)
_cell_length_b                   13.6085(10)
_cell_length_c                   19.7857(14)
_cell_measurement_reflns_used    5074
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.30
_cell_volume                     3063.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27554
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.830197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         12481
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+1.2315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                10158
_reflns_number_total             12481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja711169w-file006.cif
_cod_data_source_block           Tip3Ph2Si3_Anion
_cod_database_code               4107598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.57717(4) 0.54146(4) 0.31769(2) 0.02572(12) Uani 1 1 d . B .
Si2 Si 0.64133(4) 0.71915(4) 0.29574(2) 0.02299(11) Uani 1 1 d . B .
Si3 Si 0.73274(4) 0.68931(4) 0.39787(2) 0.02510(11) Uani 1 1 d . . .
Li1 Li 0.4085(3) 0.5983(3) 0.3075(2) 0.0511(9) Uani 1 1 d . . .
C1 C 0.58875(16) 0.41919(14) 0.26019(9) 0.0304(4) Uani 1 1 d . . .
C2 C 0.67013(17) 0.37870(15) 0.28373(11) 0.0377(4) Uani 1 1 d . B .
C3 C 0.6807(2) 0.29669(17) 0.23666(13) 0.0527(6) Uani 1 1 d . . .
H3A H 0.7360 0.2706 0.2533 0.063 Uiso 1 1 calc R B .
C4 C 0.6145(3) 0.25217(18) 0.16724(13) 0.0582(6) Uani 1 1 d D A .
C5 C 0.5294(2) 0.28593(16) 0.14604(12) 0.0510(6) Uani 1 1 d . . .
H5A H 0.4797 0.2531 0.0992 0.061 Uiso 1 1 calc R B .
C6 C 0.51352(18) 0.36644(14) 0.19072(10) 0.0362(4) Uani 1 1 d . B .
C7 C 0.74475(19) 0.41791(18) 0.35968(12) 0.0475(5) Uani 1 1 d . . .
H7A H 0.7491 0.4919 0.3807 0.057 Uiso 1 1 calc R B .
C8 C 0.8682(2) 0.4315(2) 0.36621(17) 0.0700(8) Uani 1 1 d . B .
H8A H 0.9025 0.4771 0.3353 0.105 Uiso 1 1 calc R . .
H8B H 0.8676 0.3588 0.3519 0.105 Uiso 1 1 calc R . .
H8C H 0.9143 0.4674 0.4156 0.105 Uiso 1 1 calc R . .
C9 C 0.6871(2) 0.3400(3) 0.40308(14) 0.0725(8) Uani 1 1 d . B .
H9A H 0.6087 0.3341 0.4001 0.109 Uiso 1 1 calc R . .
H9B H 0.7328 0.3689 0.4528 0.109 Uiso 1 1 calc R . .
H9C H 0.6827 0.2668 0.3842 0.109 Uiso 1 1 calc R . .
C10 C 0.6187(6) 0.1746(5) 0.1035(3) 0.0461(19) Uani 0.420(7) 1 d PDU A 1
H10 H 0.5448 0.1434 0.0650 0.055 Uiso 0.420(7) 1 calc PR A 1
C11 C 0.6384(9) 0.0834(6) 0.1304(4) 0.086(3) Uani 0.420(7) 1 d PDU A 1
H11A H 0.7190 0.1123 0.1584 0.129 Uiso 0.420(7) 1 calc PR A 1
H11B H 0.6226 0.0226 0.0899 0.129 Uiso 0.420(7) 1 calc PR A 1
H11C H 0.5862 0.0563 0.1602 0.129 Uiso 0.420(7) 1 calc PR A 1
C12 C 0.7229(10) 0.2313(9) 0.0751(7) 0.154(6) Uani 0.580(7) 1 d PDU A 1
H12A H 0.7947 0.2497 0.1110 0.231 Uiso 0.580(7) 1 calc PR A 1
H12B H 0.7226 0.2992 0.0646 0.231 Uiso 0.580(7) 1 calc PR A 1
H12C H 0.7183 0.1816 0.0317 0.231 Uiso 0.580(7) 1 calc PR A 1
C10A C 0.6545(6) 0.1715(5) 0.1240(3) 0.074(2) Uani 0.580(7) 1 d PDU A 2
H10A H 0.7111 0.1531 0.1543 0.088 Uiso 0.580(7) 1 calc PR A 2
C11A C 0.5430(7) 0.0710(4) 0.0813(4) 0.142(4) Uani 0.580(7) 1 d PDU A 2
H11D H 0.4891 0.0954 0.0561 0.213 Uiso 0.580(7) 1 calc PR A 2
H11E H 0.5073 0.0292 0.1135 0.213 Uiso 0.580(7) 1 calc PR A 2
H11F H 0.5608 0.0238 0.0468 0.213 Uiso 0.580(7) 1 calc PR A 2
C12A C 0.7021(9) 0.2305(8) 0.0686(4) 0.061(2) Uani 0.420(7) 1 d PDU A 2
H12D H 0.7167 0.1804 0.0341 0.091 Uiso 0.420(7) 1 calc PR A 2
H12E H 0.7746 0.2964 0.0925 0.091 Uiso 0.420(7) 1 calc PR A 2
H12F H 0.6452 0.2521 0.0439 0.091 Uiso 0.420(7) 1 calc PR A 2
C13 C 0.41167(18) 0.39151(16) 0.16496(10) 0.0403(5) Uani 1 1 d . . .
H13A H 0.4388 0.4732 0.1811 0.048 Uiso 1 1 calc R B .
C14 C 0.3609(2) 0.3570(2) 0.08451(12) 0.0614(7) Uani 1 1 d . B .
H14A H 0.4226 0.3899 0.0616 0.092 Uiso 1 1 calc R . .
H14B H 0.3008 0.3826 0.0726 0.092 Uiso 1 1 calc R . .
H14C H 0.3269 0.2764 0.0677 0.092 Uiso 1 1 calc R . .
C15 C 0.31522(19) 0.3368(2) 0.19989(13) 0.0557(6) Uani 1 1 d . B .
H15A H 0.3465 0.3600 0.2516 0.084 Uiso 1 1 calc R . .
H15B H 0.2847 0.2563 0.1836 0.084 Uiso 1 1 calc R . .
H15C H 0.2527 0.3589 0.1868 0.084 Uiso 1 1 calc R . .
C16 C 0.74528(14) 0.79317(13) 0.24392(9) 0.0257(3) Uani 1 1 d . . .
C17 C 0.76808(15) 0.73719(14) 0.18574(9) 0.0278(4) Uani 1 1 d . B .
C18 C 0.83630(16) 0.79755(15) 0.14649(10) 0.0344(4) Uani 1 1 d . . .
H18A H 0.8509 0.7590 0.1075 0.041 Uiso 1 1 calc R B .
C19 C 0.88360(17) 0.91196(16) 0.16238(11) 0.0374(4) Uani 1 1 d . B .
C20 C 0.86540(17) 0.96640(15) 0.22114(11) 0.0386(4) Uani 1 1 d . . .
H20A H 0.8995 1.0448 0.2339 0.046 Uiso 1 1 calc R B .
C21 C 0.79847(15) 0.90986(14) 0.26235(10) 0.0308(4) Uani 1 1 d . B .
C22 C 0.72375(16) 0.61246(14) 0.16516(9) 0.0312(4) Uani 1 1 d . . .
H22A H 0.6625 0.5815 0.1902 0.037 Uiso 1 1 calc R B .
C23 C 0.8200(2) 0.57923(18) 0.19066(12) 0.0478(5) Uani 1 1 d . B .
H23A H 0.8486 0.6057 0.2425 0.072 Uiso 1 1 calc R . .
H23B H 0.8836 0.6119 0.1692 0.072 Uiso 1 1 calc R . .
H23C H 0.7897 0.4986 0.1767 0.072 Uiso 1 1 calc R . .
C24 C 0.6686(2) 0.56042(16) 0.08573(10) 0.0449(5) Uani 1 1 d . B .
H24A H 0.6358 0.4798 0.0766 0.067 Uiso 1 1 calc R . .
H24B H 0.7277 0.5856 0.0598 0.067 Uiso 1 1 calc R . .
H24C H 0.6069 0.5824 0.0698 0.067 Uiso 1 1 calc R . .
C25 C 0.9476(2) 0.97173(17) 0.11343(12) 0.0483(5) Uani 1 1 d . . .
H25A H 0.9895 0.9296 0.0952 0.058 Uiso 1 1 calc R B .
C26 C 1.0367(2) 1.0888(2) 0.14878(15) 0.0687(8) Uani 1 1 d . B .
H26A H 1.0898 1.0897 0.1910 0.103 Uiso 1 1 calc R . .
H26B H 0.9976 1.1345 0.1628 0.103 Uiso 1 1 calc R . .
H26C H 1.0807 1.1183 0.1155 0.103 Uiso 1 1 calc R . .
C27 C 0.8619(2) 0.9693(2) 0.05027(14) 0.0722(8) Uani 1 1 d . B .
H27A H 0.8082 0.8926 0.0256 0.108 Uiso 1 1 calc R . .
H27B H 0.9035 1.0049 0.0177 0.108 Uiso 1 1 calc R . .
H27C H 0.8183 1.0090 0.0664 0.108 Uiso 1 1 calc R . .
C28 C 0.78906(17) 0.97825(15) 0.32787(11) 0.0371(4) Uani 1 1 d . . .
H28A H 0.7350 0.9257 0.3494 0.044 Uiso 1 1 calc R B .
C29 C 0.9064(2) 1.03934(19) 0.38325(13) 0.0579(6) Uani 1 1 d . B .
H29A H 0.8968 1.0769 0.4268 0.087 Uiso 1 1 calc R . .
H29B H 0.9608 1.0939 0.3646 0.087 Uiso 1 1 calc R . .
H29C H 0.9366 0.9863 0.3939 0.087 Uiso 1 1 calc R . .
C30 C 0.7377(2) 1.05741(19) 0.31009(14) 0.0562(6) Uani 1 1 d . B .
H30A H 0.6612 1.0155 0.2761 0.084 Uiso 1 1 calc R . .
H30B H 0.7890 1.1107 0.2891 0.084 Uiso 1 1 calc R . .
H30C H 0.7299 1.0968 0.3536 0.084 Uiso 1 1 calc R . .
C31 C 0.52470(14) 0.77602(13) 0.28593(9) 0.0262(4) Uani 1 1 d . B .
C32 C 0.46682(15) 0.77025(14) 0.21637(10) 0.0305(4) Uani 1 1 d . . .
C33 C 0.39463(17) 0.82308(17) 0.20664(11) 0.0388(4) Uani 1 1 d . B .
H33A H 0.3583 0.8194 0.1596 0.047 Uiso 1 1 calc R . .
C34 C 0.37385(18) 0.88084(17) 0.26311(11) 0.0404(5) Uani 1 1 d . . .
C35 C 0.42570(16) 0.88283(16) 0.33055(11) 0.0370(4) Uani 1 1 d . B .
H35A H 0.4102 0.9197 0.3698 0.044 Uiso 1 1 calc R . .
C36 C 0.50045(15) 0.83277(14) 0.34363(10) 0.0305(4) Uani 1 1 d . . .
C37 C 0.47950(16) 0.70809(15) 0.14913(9) 0.0334(4) Uani 1 1 d . B .
H37A H 0.5287 0.6702 0.1639 0.040 Uiso 1 1 calc R . .
C38 C 0.5401(2) 0.78618(19) 0.10640(11) 0.0458(5) Uani 1 1 d . . .
H38A H 0.6154 0.8423 0.1367 0.069 Uiso 1 1 calc R B .
H38B H 0.4920 0.8222 0.0895 0.069 Uiso 1 1 calc R . .
H38C H 0.5516 0.7440 0.0656 0.069 Uiso 1 1 calc R . .
C39 C 0.36180(19) 0.61947(19) 0.10282(12) 0.0501(5) Uani 1 1 d . . .
H39A H 0.3729 0.5772 0.0619 0.075 Uiso 1 1 calc R B .
H39B H 0.3127 0.6547 0.0862 0.075 Uiso 1 1 calc R . .
H39C H 0.3243 0.5697 0.1307 0.075 Uiso 1 1 calc R . .
C40 C 0.2970(2) 0.9404(2) 0.25093(13) 0.0554(6) Uani 1 1 d . B .
H40A H 0.2929 0.9746 0.2985 0.066 Uiso 1 1 calc R . .
C41 C 0.3495(3) 1.0328(3) 0.21647(19) 0.0920(11) Uani 1 1 d . . .
H41A H 0.4277 1.0836 0.2459 0.138 Uiso 1 1 calc R B .
H41B H 0.3011 1.0727 0.2119 0.138 Uiso 1 1 calc R . .
H41C H 0.3537 1.0018 0.1693 0.138 Uiso 1 1 calc R . .
C42 C 0.1737(3) 0.8605(3) 0.20827(18) 0.0875(10) Uani 1 1 d . . .
H42A H 0.1435 0.8002 0.2309 0.131 Uiso 1 1 calc R B .
H42B H 0.1740 0.8302 0.1599 0.131 Uiso 1 1 calc R . .
H42C H 0.1244 0.8996 0.2066 0.131 Uiso 1 1 calc R . .
C43 C 0.55366(17) 0.84421(17) 0.42104(10) 0.0364(4) Uani 1 1 d . B .
H43A H 0.6098 0.8106 0.4219 0.044 Uiso 1 1 calc R . .
C44 C 0.6213(2) 0.9645(2) 0.46430(12) 0.0526(6) Uani 1 1 d . . .
H44A H 0.6835 1.0032 0.4433 0.079 Uiso 1 1 calc R B .
H44B H 0.6550 0.9671 0.5133 0.079 Uiso 1 1 calc R . .
H44C H 0.5689 1.0004 0.4640 0.079 Uiso 1 1 calc R . .
C45 C 0.4629(2) 0.78115(19) 0.45662(11) 0.0495(5) Uani 1 1 d . . .
H45A H 0.4262 0.7025 0.4320 0.074 Uiso 1 1 calc R B .
H45B H 0.4039 0.8094 0.4544 0.074 Uiso 1 1 calc R . .
H45C H 0.5002 0.7910 0.5064 0.074 Uiso 1 1 calc R . .
C46 C 0.89295(15) 0.72629(14) 0.41172(10) 0.0308(4) Uani 1 1 d . . .
C47 C 0.96222(17) 0.77999(17) 0.37085(12) 0.0422(5) Uani 1 1 d . . .
H47A H 0.9292 0.8017 0.3325 0.051 Uiso 1 1 calc R . .
C48 C 1.07934(19) 0.8025(2) 0.38522(15) 0.0588(6) Uani 1 1 d . . .
H48A H 1.1254 0.8400 0.3570 0.071 Uiso 1 1 calc R . .
C49 C 1.12858(18) 0.7711(2) 0.43967(15) 0.0585(7) Uani 1 1 d . . .
H49A H 1.2083 0.7860 0.4489 0.070 Uiso 1 1 calc R . .
C50 C 1.06242(19) 0.7178(2) 0.48091(13) 0.0540(6) Uani 1 1 d . . .
H50A H 1.0961 0.6956 0.5187 0.065 Uiso 1 1 calc R . .
C51 C 0.94621(17) 0.69646(17) 0.46718(11) 0.0422(5) Uani 1 1 d . . .
H51A H 0.9015 0.6604 0.4965 0.051 Uiso 1 1 calc R . .
C52 C 0.71713(15) 0.72369(15) 0.49093(9) 0.0297(4) Uani 1 1 d . . .
C53 C 0.78890(17) 0.82705(17) 0.53769(10) 0.0396(4) Uani 1 1 d . . .
H53A H 0.8474 0.8796 0.5227 0.048 Uiso 1 1 calc R . .
C54 C 0.7766(2) 0.85460(19) 0.60550(11) 0.0501(5) Uani 1 1 d . . .
H54A H 0.8261 0.9257 0.6362 0.060 Uiso 1 1 calc R . .
C55 C 0.6933(2) 0.7796(2) 0.62835(11) 0.0523(6) Uani 1 1 d . . .
H55A H 0.6850 0.7987 0.6748 0.063 Uiso 1 1 calc R . .
C56 C 0.6218(2) 0.6767(2) 0.58409(11) 0.0478(5) Uani 1 1 d . . .
H56A H 0.5646 0.6243 0.6001 0.057 Uiso 1 1 calc R . .
C57 C 0.63336(17) 0.64933(17) 0.51577(10) 0.0376(4) Uani 1 1 d . . .
H57A H 0.5829 0.5783 0.4854 0.045 Uiso 1 1 calc R . .
O1 O 0.2488(10) 0.5387(9) 0.3121(7) 0.0458(17) Uani 0.691(9) 1 d P B 1
C58 C 0.2215(6) 0.4776(5) 0.3634(4) 0.0750(16) Uani 0.691(9) 1 d P B 1
H58A H 0.1985 0.5182 0.3995 0.090 Uiso 0.691(9) 1 calc PR B 1
H58B H 0.2917 0.4721 0.3876 0.090 Uiso 0.691(9) 1 calc PR B 1
C59 C 0.1261(4) 0.3641(4) 0.3320(3) 0.0801(18) Uani 0.691(9) 1 d P B 1
H59A H 0.1123 0.3256 0.3696 0.120 Uiso 0.691(9) 1 calc PR B 1
H59B H 0.1482 0.3233 0.2962 0.120 Uiso 0.691(9) 1 calc PR B 1
H59C H 0.0552 0.3689 0.3097 0.120 Uiso 0.691(9) 1 calc PR B 1
O1A O 0.262(3) 0.547(3) 0.3031(17) 0.063(7) Uani 0.309(9) 1 d P B 2
C58A C 0.1915(11) 0.4429(11) 0.3214(8) 0.076(4) Uani 0.309(9) 1 d P B 2
H58C H 0.1134 0.4051 0.2877 0.091 Uiso 0.309(9) 1 calc PR B 2
H58D H 0.2296 0.3926 0.3177 0.091 Uiso 0.309(9) 1 calc PR B 2
C59A C 0.1811(13) 0.4701(13) 0.3948(9) 0.106(6) Uani 0.309(9) 1 d P B 2
H59D H 0.1399 0.4017 0.4080 0.159 Uiso 0.309(9) 1 calc PR B 2
H59E H 0.1378 0.5150 0.3973 0.159 Uiso 0.309(9) 1 calc PR B 2
H59F H 0.2586 0.5115 0.4276 0.159 Uiso 0.309(9) 1 calc PR B 2
C60 C 0.1768(3) 0.5896(3) 0.28577(19) 0.0842(10) Uani 1 1 d . . .
H60A H 0.1281 0.5931 0.3185 0.101 Uiso 1 1 calc R B 1
H60B H 0.2276 0.6665 0.2867 0.101 Uiso 1 1 calc R B 1
C61 C 0.1028(4) 0.5352(4) 0.2155(2) 0.1313(17) Uani 1 1 d . B .
H61A H 0.0566 0.5748 0.2025 0.197 Uiso 1 1 calc R . .
H61B H 0.0510 0.4593 0.2139 0.197 Uiso 1 1 calc R . .
H61C H 0.1500 0.5342 0.1821 0.197 Uiso 1 1 calc R . .
C69 C -0.0047(13) 0.2746(11) 0.0167(8) 0.125(5) Uani 0.636(14) 1 d P C 1
H69A H -0.0076 0.2841 0.0664 0.187 Uiso 0.636(14) 1 calc PR C 1
H69B H 0.0406 0.2331 0.0075 0.187 Uiso 0.636(14) 1 calc PR C 1
H69C H -0.0837 0.2339 -0.0145 0.187 Uiso 0.636(14) 1 calc PR C 1
C70 C 0.0503(6) 0.3839(5) 0.0026(3) 0.0610(18) Uani 0.636(14) 1 d P C 1
H70A H 0.0636 0.3745 -0.0453 0.073 Uiso 0.636(14) 1 calc PR C 1
H70B H 0.1264 0.4281 0.0377 0.073 Uiso 0.636(14) 1 calc PR C 1
C71 C -0.0241(7) 0.4442(8) 0.0069(5) 0.0552(17) Uani 0.636(14) 1 d P . 1
H71A H -0.1004 0.3985 -0.0279 0.066 Uiso 0.636(14) 1 calc PR C 1
H71B H -0.0374 0.4523 0.0548 0.066 Uiso 0.636(14) 1 calc PR C 1
C69A C 0.0063(12) 0.2694(10) 0.0167(7) 0.050(3) Uani 0.364(14) 1 d P C 2
H69D H 0.0863 0.2832 0.0170 0.074 Uiso 0.364(14) 1 calc PR C 2
H69E H -0.0459 0.1926 -0.0089 0.074 Uiso 0.364(14) 1 calc PR C 2
H69F H -0.0001 0.2825 0.0657 0.074 Uiso 0.364(14) 1 calc PR C 2
C70A C -0.029(2) 0.3511(13) -0.0221(10) 0.132(6) Uani 0.364(14) 1 d P C 2
H70C H -0.0025 0.3510 -0.0660 0.158 Uiso 0.364(14) 1 calc PR C 2
H70D H -0.1147 0.3200 -0.0366 0.158 Uiso 0.364(14) 1 calc PR C 2
C71A C 0.012(3) 0.456(2) 0.0149(16) 0.153(11) Uani 0.364(14) 1 d P . 2
H71C H 0.0969 0.4842 0.0308 0.184 Uiso 0.364(14) 1 calc PR C 2
H71D H -0.0165 0.4540 0.0582 0.184 Uiso 0.364(14) 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Si1 Si3 124.03(6) . .
C1 Si1 Si2 123.03(6) . .
Si3 Si1 Si2 59.93(2) . .
C1 Si1 Li1 130.00(11) . .
Si3 Si1 Li1 104.94(9) . .
Si2 Si1 Li1 71.49(9) . .
C16 Si2 C31 104.70(7) . .
C16 Si2 Si3 113.75(5) . .
C31 Si2 Si3 127.87(6) . .
C16 Si2 Si1 133.76(5) . .
C31 Si2 Si1 114.49(5) . .
Si3 Si2 Si1 58.541(19) . .
C16 Si2 Li1 150.90(10) . .
C31 Si2 Li1 56.90(9) . .
Si3 Si2 Li1 94.93(8) . .
Si1 Si2 Li1 57.59(8) . .
C52 Si3 C46 103.89(8) . .
C52 Si3 Si1 116.12(6) . .
C46 Si3 Si1 128.56(6) . .
C52 Si3 Si2 127.62(6) . .
C46 Si3 Si2 116.40(6) . .
Si1 Si3 Si2 61.53(2) . .
O1A Li1 O1 5.9(16) . .
O1A Li1 C31 125.0(12) . .
O1 Li1 C31 128.7(4) . .
O1A Li1 Si1 142.0(12) . .
O1 Li1 Si1 138.7(4) . .
C31 Li1 Si1 92.56(12) . .
O1A Li1 Si2 165.9(12) . .
O1 Li1 Si2 170.3(4) . .
C31 Li1 Si2 41.63(7) . .
Si1 Li1 Si2 50.92(7) . .
C2 C1 C6 117.40(16) . .
C2 C1 Si1 123.03(14) . .
C6 C1 Si1 119.57(14) . .
C3 C2 C1 119.66(19) . .
C3 C2 C7 117.79(19) . .
C1 C2 C7 122.51(17) . .
C4 C3 C2 122.8(2) . .
C4 C3 H3A 118.6 . .
C2 C3 H3A 118.6 . .
C3 C4 C5 117.3(2) . .
C3 C4 C10 133.1(3) . .
C5 C4 C10 109.4(3) . .
C3 C4 C10A 111.8(3) . .
C5 C4 C10A 130.8(3) . .
C4 C5 C6 122.5(2) . .
C4 C5 H5A 118.7 . .
C6 C5 H5A 118.7 . .
C5 C6 C1 119.91(19) . .
C5 C6 C13 118.76(18) . .
C1 C6 C13 121.25(16) . .
C2 C7 C8 114.0(2) . .
C2 C7 C9 110.02(19) . .
C8 C7 C9 110.14(19) . .
C2 C7 H7A 107.5 . .
C8 C7 H7A 107.5 . .
C9 C7 H7A 107.5 . .
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 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C12 105.4(5) . .
C11 C10 C4 106.9(4) . .
C12 C10 C4 112.0(7) . .
C11 C10 H10 110.8 . .
C12 C10 H10 110.8 . .
C4 C10 H10 110.8 . .
C11A C10A C12A 104.9(5) . .
C11A C10A C4 105.5(5) . .
C12A C10A C4 104.0(6) . .
C11A C10A H10A 113.8 . .
C12A C10A H10A 113.8 . .
C4 C10A H10A 113.8 . .
C10A C11A H11D 109.5 . .
C10A C11A H11E 109.5 . .
H11D C11A H11E 109.5 . .
C10A C11A H11F 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
C10A C12A H12D 109.5 . .
C10A C12A H12E 109.5 . .
H12D C12A H12E 109.5 . .
C10A C12A H12F 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C6 C13 C14 115.24(19) . .
C6 C13 C15 109.65(17) . .
C14 C13 C15 108.90(18) . .
C6 C13 H13A 107.6 . .
C14 C13 H13A 107.6 . .
C15 C13 H13A 107.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 117.94(15) . .
C21 C16 Si2 118.64(13) . .
C17 C16 Si2 123.35(12) . .
C18 C17 C16 119.68(15) . .
C18 C17 C22 117.95(15) . .
C16 C17 C22 122.35(15) . .
C19 C18 C17 122.30(17) . .
C19 C18 H18A 118.8 . .
C17 C18 H18A 118.8 . .
C20 C19 C18 117.75(17) . .
C20 C19 C25 122.70(17) . .
C18 C19 C25 119.48(18) . .
C19 C20 C21 122.08(17) . .
C19 C20 H20A 119.0 . .
C21 C20 H20A 119.0 . .
C20 C21 C16 120.09(16) . .
C20 C21 C28 117.56(16) . .
C16 C21 C28 122.31(16) . .
C17 C22 C23 110.77(16) . .
C17 C22 C24 113.56(15) . .
C23 C22 C24 110.08(16) . .
C17 C22 H22A 107.4 . .
C23 C22 H22A 107.4 . .
C24 C22 H22A 107.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C26 110.2(2) . .
C27 C25 C19 109.88(18) . .
C26 C25 C19 114.5(2) . .
C27 C25 H25A 107.3 . .
C26 C25 H25A 107.3 . .
C19 C25 H25A 107.3 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C21 C28 C30 112.58(17) . .
C21 C28 C29 110.83(16) . .
C30 C28 C29 111.41(18) . .
C21 C28 H28A 107.2 . .
C30 C28 H28A 107.2 . .
C29 C28 H28A 107.2 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C36 116.89(15) . .
C32 C31 Si2 118.13(12) . .
C36 C31 Si2 124.70(13) . .
C32 C31 Li1 104.39(14) . .
C36 C31 Li1 90.36(14) . .
Si2 C31 Li1 81.46(10) . .
C33 C32 C31 120.41(16) . .
C33 C32 C37 116.42(16) . .
C31 C32 C37 123.17(15) . .
C34 C33 C32 122.39(18) . .
C34 C33 H33A 118.8 . .
C32 C33 H33A 118.8 . .
C35 C34 C33 117.50(17) . .
C35 C34 C40 121.23(18) . .
C33 C34 C40 121.27(18) . .
C34 C35 C36 122.64(17) . .
C34 C35 H35A 118.7 . .
C36 C35 H35A 118.7 . .
C35 C36 C31 120.08(17) . .
C35 C36 C43 116.71(16) . .
C31 C36 C43 123.20(15) . .
C32 C37 C39 111.08(16) . .
C32 C37 C38 111.89(16) . .
C39 C37 C38 110.37(17) . .
C32 C37 H37A 107.8 . .
C39 C37 H37A 107.8 . .
C38 C37 H37A 107.8 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C34 111.0(2) . .
C41 C40 C42 111.6(2) . .
C34 C40 C42 111.6(2) . .
C41 C40 H40A 107.5 . .
C34 C40 H40A 107.5 . .
C42 C40 H40A 107.5 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C36 C43 C45 111.84(16) . .
C36 C43 C44 112.90(17) . .
C45 C43 C44 109.84(16) . .
C36 C43 H43A 107.3 . .
C45 C43 H43A 107.3 . .
C44 C43 H43A 107.3 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C51 116.88(17) . .
C47 C46 Si3 125.61(14) . .
C51 C46 Si3 117.51(15) . .
C46 C47 C48 121.0(2) . .
C46 C47 H47A 119.5 . .
C48 C47 H47A 119.5 . .
C49 C48 C47 120.5(2) . .
C49 C48 H48A 119.7 . .
C47 C48 H48A 119.7 . .
C48 C49 C50 119.8(2) . .
C48 C49 H49A 120.1 . .
C50 C49 H49A 120.1 . .
C49 C50 C51 119.7(2) . .
C49 C50 H50A 120.1 . .
C51 C50 H50A 120.1 . .
C50 C51 C46 122.0(2) . .
C50 C51 H51A 119.0 . .
C46 C51 H51A 119.0 . .
C57 C52 C53 116.93(17) . .
C57 C52 Si3 122.32(14) . .
C53 C52 Si3 120.74(14) . .
C54 C53 C52 121.5(2) . .
C54 C53 H53A 119.3 . .
C52 C53 H53A 119.3 . .
C55 C54 C53 120.2(2) . .
C55 C54 H54A 119.9 . .
C53 C54 H54A 119.9 . .
C54 C55 C56 120.02(19) . .
C54 C55 H55A 120.0 . .
C56 C55 H55A 120.0 . .
C55 C56 C57 119.8(2) . .
C55 C56 H56A 120.1 . .
C57 C56 H56A 120.1 . .
C56 C57 C52 121.58(19) . .
C56 C57 H57A 119.2 . .
C52 C57 H57A 119.2 . .
C58 O1 C60 120.3(10) . .
C58 O1 Li1 116.9(8) . .
C60 O1 Li1 118.6(9) . .
O1 C58 C59 113.2(7) . .
O1 C58 H58A 108.9 . .
C59 C58 H58A 108.9 . .
O1 C58 H58B 108.9 . .
C59 C58 H58B 108.9 . .
H58A C58 H58B 107.8 . .
C60 O1A C58A 102(2) . .
C60 O1A Li1 133(2) . .
C58A O1A Li1 126(2) . .
C59A C58A O1A 109.4(17) . .
C59A C58A H58C 109.8 . .
O1A C58A H58C 109.8 . .
C59A C58A H58D 109.8 . .
O1A C58A H58D 109.8 . .
H58C C58A H58D 108.2 . .
C58A C59A H59D 109.5 . .
C58A C59A H59E 109.5 . .
H59D C59A H59E 109.5 . .
C58A C59A H59F 109.5 . .
H59D C59A H59F 109.5 . .
H59E C59A H59F 109.5 . .
C61 C60 O1 115.2(5) . .
C61 C60 O1A 111.9(12) . .
C61 C60 H60A 108.5 . .
O1 C60 H60A 108.5 . .
O1A C60 H60A 119.0 . .
C61 C60 H60B 108.5 . .
O1 C60 H60B 108.5 . .
O1A C60 H60B 100.8 . .
H60A C60 H60B 107.5 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C69 C70 C71 111.2(8) . .
C69 C70 H70A 109.4 . .
C71 C70 H70A 109.4 . .
C69 C70 H70B 109.4 . .
C71 C70 H70B 109.4 . .
H70A C70 H70B 108.0 . .
C71 C71 C70 115.2(8) 2_565 .
C71 C71 H71A 108.5 2_565 .
C70 C71 H71A 108.5 . .
C71 C71 H71B 108.5 2_565 .
C70 C71 H71B 108.5 . .
H71A C71 H71B 107.5 . .
C70A C69A H69D 109.5 . .
C70A C69A H69E 109.5 . .
H69D C69A H69E 109.5 . .
C70A C69A H69F 109.5 . .
H69D C69A H69F 109.5 . .
H69E C69A H69F 109.5 . .
C71A C70A C69A 117(2) . .
C71A C70A H70C 108.0 . .
C69A C70A H70C 108.0 . .
C71A C70A H70D 108.0 . .
C69A C70A H70D 108.0 . .
H70C C70A H70D 107.2 . .
C70A C71A C71A 124(4) . 2_565
C70A C71A H71C 106.4 . .
C71A C71A H71C 106.4 2_565 .
C70A C71A H71D 106.4 . .
C71A C71A H71D 106.4 2_565 .
H71C C71A H71D 106.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C1 1.9291(18) .
Si1 Si3 2.3024(6) .
Si1 Si2 2.3727(7) .
Si1 Li1 2.580(4) .
Si2 C16 1.9115(17) .
Si2 C31 1.9471(17) .
Si2 Si3 2.3360(7) .
Si2 Li1 2.898(4) .
Si3 C52 1.8904(18) .
Si3 C46 1.8961(17) .
Li1 O1A 1.73(3) .
Li1 O1 1.936(14) .
Li1 C31 2.455(4) .
C1 C2 1.415(3) .
C1 C6 1.420(3) .
C2 C3 1.399(3) .
C2 C7 1.517(3) .
C3 C4 1.378(3) .
C3 H3A 0.9500 .
C4 C5 1.380(4) .
C4 C10 1.531(4) .
C4 C10A 1.582(6) .
C5 C6 1.395(3) .
C5 H5A 0.9500 .
C6 C13 1.516(3) .
C7 C8 1.520(3) .
C7 C9 1.526(4) .
C7 H7A 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.518(4) .
C10 C12 1.529(5) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C10A C11A 1.526(5) .
C10A C12A 1.539(5) .
C10A H10A 1.0000 .
C11A H11D 0.9800 .
C11A H11E 0.9800 .
C11A H11F 0.9800 .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 0.9800 .
C13 C14 1.527(3) .
C13 C15 1.532(3) .
C13 H13A 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.413(2) .
C16 C17 1.415(2) .
C17 C18 1.395(2) .
C17 C22 1.519(2) .
C18 C19 1.388(3) .
C18 H18A 0.9500 .
C19 C20 1.381(3) .
C19 C25 1.518(3) .
C20 C21 1.395(3) .
C20 H20A 0.9500 .
C21 C28 1.520(3) .
C22 C23 1.521(3) .
C22 C24 1.526(3) .
C22 H22A 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.506(4) .
C25 C26 1.510(3) .
C25 H25A 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C30 1.527(3) .
C28 C29 1.529(3) .
C28 H28A 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.421(2) .
C31 C36 1.424(2) .
C32 C33 1.393(2) .
C32 C37 1.526(2) .
C33 C34 1.387(3) .
C33 H33A 0.9500 .
C34 C35 1.375(3) .
C34 C40 1.524(3) .
C35 C36 1.400(2) .
C35 H35A 0.9500 .
C36 C43 1.521(3) .
C37 C39 1.529(3) .
C37 C38 1.530(3) .
C37 H37A 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.511(4) .
C40 C42 1.524(4) .
C40 H40A 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C45 1.524(3) .
C43 C44 1.529(3) .
C43 H43A 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.391(3) .
C46 C51 1.394(3) .
C47 C48 1.394(3) .
C47 H47A 0.9500 .
C48 C49 1.369(4) .
C48 H48A 0.9500 .
C49 C50 1.373(4) .
C49 H49A 0.9500 .
C50 C51 1.387(3) .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
C52 C57 1.394(3) .
C52 C53 1.396(3) .
C53 C54 1.387(3) .
C53 H53A 0.9500 .
C54 C55 1.371(3) .
C54 H54A 0.9500 .
C55 C56 1.374(3) .
C55 H55A 0.9500 .
C56 C57 1.392(3) .
C56 H56A 0.9500 .
C57 H57A 0.9500 .
O1 C58 1.419(17) .
O1 C60 1.441(13) .
C58 C59 1.493(9) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
O1A C60 1.45(3) .
O1A C58A 1.50(4) .
C58A C59A 1.48(2) .
C58A H58C 0.9900 .
C58A H58D 0.9900 .
C59A H59D 0.9800 .
C59A H59E 0.9800 .
C59A H59F 0.9800 .
C60 C61 1.429(5) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C69 C70 1.476(14) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.495(9) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C71 1.491(17) 2_565
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C69A C70A 1.61(3) .
C69A H69D 0.9800 .
C69A H69E 0.9800 .
C69A H69F 0.9800 .
C70A C71A 1.34(3) .
C70A H70C 0.9900 .
C70A H70D 0.9900 .
C71A C71A 1.52(5) 2_565
C71A H71C 0.9900 .
C71A H71D 0.9900 .
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_4
C1 Si1 Si2 C16 -19.37(11) .
Si3 Si1 Si2 C16 93.89(8) .
Li1 Si1 Si2 C16 -145.59(12) .
C1 Si1 Si2 C31 125.94(9) .
Si3 Si1 Si2 C31 -120.80(6) .
Li1 Si1 Si2 C31 -0.28(11) .
C1 Si1 Si2 Si3 -113.26(7) .
Li1 Si1 Si2 Si3 120.52(10) .
C1 Si1 Si2 Li1 126.22(12) .
Si3 Si1 Si2 Li1 -120.52(10) .
C1 Si1 Si3 C52 -127.85(9) .
Si2 Si1 Si3 C52 120.50(6) .
Li1 Si1 Si3 C52 62.78(11) .
C1 Si1 Si3 C46 9.27(11) .
Si2 Si1 Si3 C46 -102.38(8) .
Li1 Si1 Si3 C46 -160.10(12) .
C1 Si1 Si3 Si2 111.65(7) .
Li1 Si1 Si3 Si2 -57.72(9) .
C16 Si2 Si3 C52 129.56(9) .
C31 Si2 Si3 C52 -4.34(10) .
Si1 Si2 Si3 C52 -102.38(8) .
Li1 Si2 Si3 C52 -55.50(11) .
C16 Si2 Si3 C46 -6.56(9) .
C31 Si2 Si3 C46 -140.46(9) .
Si1 Si2 Si3 C46 121.50(6) .
Li1 Si2 Si3 C46 168.38(10) .
C16 Si2 Si3 Si1 -128.07(6) .
C31 Si2 Si3 Si1 98.04(7) .
Li1 Si2 Si3 Si1 46.88(8) .
C1 Si1 Li1 O1A 53.9(18) .
Si3 Si1 Li1 O1A -137.6(18) .
Si2 Si1 Li1 O1A 171.9(18) .
C1 Si1 Li1 O1 61.7(6) .
Si3 Si1 Li1 O1 -129.8(6) .
Si2 Si1 Li1 O1 179.7(6) .
C1 Si1 Li1 C31 -117.79(12) .
Si3 Si1 Li1 C31 50.70(12) .
Si2 Si1 Li1 C31 0.20(8) .
C1 Si1 Li1 Si2 -117.99(10) .
Si3 Si1 Li1 Si2 50.50(5) .
C16 Si2 Li1 O1A -36(4) .
C31 Si2 Li1 O1A 21(4) .
Si3 Si2 Li1 O1A 153(4) .
Si1 Si2 Li1 O1A -159(4) .
C16 Si2 Li1 C31 -56.8(2) .
Si3 Si2 Li1 C31 132.78(8) .
Si1 Si2 Li1 C31 -179.70(12) .
C16 Si2 Li1 Si1 122.93(16) .
C31 Si2 Li1 Si1 179.70(12) .
Si3 Si2 Li1 Si1 -47.52(6) .
Si3 Si1 C1 C2 33.27(18) .
Si2 Si1 C1 C2 106.88(15) .
Li1 Si1 C1 C2 -160.19(17) .
Si3 Si1 C1 C6 -146.38(12) .
Si2 Si1 C1 C6 -72.77(15) .
Li1 Si1 C1 C6 20.2(2) .
C6 C1 C2 C3 5.7(3) .
Si1 C1 C2 C3 -173.96(15) .
C6 C1 C2 C7 -172.08(18) .
Si1 C1 C2 C7 8.3(3) .
C1 C2 C3 C4 -0.2(3) .
C7 C2 C3 C4 177.7(2) .
C2 C3 C4 C5 -4.5(4) .
C2 C3 C4 C10 171.0(4) .
C2 C3 C4 C10A 173.5(3) .
C3 C4 C5 C6 3.6(3) .
C10 C4 C5 C6 -172.9(3) .
C10A C4 C5 C6 -173.9(4) .
C4 C5 C6 C1 1.9(3) .
C4 C5 C6 C13 -175.0(2) .
C2 C1 C6 C5 -6.5(3) .
Si1 C1 C6 C5 173.17(15) .
C2 C1 C6 C13 170.34(17) .
Si1 C1 C6 C13 -10.0(2) .
C3 C2 C7 C8 40.9(3) .
C1 C2 C7 C8 -141.3(2) .
C3 C2 C7 C9 -83.4(2) .
C1 C2 C7 C9 94.4(2) .
C3 C4 C10 C11 43.9(8) .
C5 C4 C10 C11 -140.4(6) .
C10A C4 C10 C11 37.5(9) .
C3 C4 C10 C12 -71.1(7) .
C5 C4 C10 C12 104.6(6) .
C10A C4 C10 C12 -77.5(12) .
C3 C4 C10A C11A 136.2(5) .
C5 C4 C10A C11A -46.2(7) .
C10 C4 C10A C11A -48.8(10) .
C3 C4 C10A C12A -113.7(5) .
C5 C4 C10A C12A 63.9(6) .
C10 C4 C10A C12A 61.3(11) .
C5 C6 C13 C14 -20.6(3) .
C1 C6 C13 C14 162.50(18) .
C5 C6 C13 C15 102.6(2) .
C1 C6 C13 C15 -74.2(2) .
C31 Si2 C16 C21 56.14(15) .
Si3 Si2 C16 C21 -87.84(13) .
Si1 Si2 C16 C21 -156.24(11) .
Li1 Si2 C16 C21 102.6(2) .
C31 Si2 C16 C17 -120.96(14) .
Si3 Si2 C16 C17 95.06(14) .
Si1 Si2 C16 C17 26.66(18) .
Li1 Si2 C16 C17 -74.5(2) .
C21 C16 C17 C18 -3.3(2) .
Si2 C16 C17 C18 173.78(13) .
C21 C16 C17 C22 174.80(16) .
Si2 C16 C17 C22 -8.1(2) .
C16 C17 C18 C19 0.1(3) .
C22 C17 C18 C19 -178.13(18) .
C17 C18 C19 C20 2.8(3) .
C17 C18 C19 C25 -174.36(18) .
C18 C19 C20 C21 -2.3(3) .
C25 C19 C20 C21 174.70(19) .
C19 C20 C21 C16 -0.9(3) .
C19 C20 C21 C28 177.12(18) .
C17 C16 C21 C20 3.8(3) .
Si2 C16 C21 C20 -173.50(14) .
C17 C16 C21 C28 -174.20(16) .
Si2 C16 C21 C28 8.5(2) .
C18 C17 C22 C23 76.2(2) .
C16 C17 C22 C23 -102.0(2) .
C18 C17 C22 C24 -48.3(2) .
C16 C17 C22 C24 133.52(18) .
C20 C19 C25 C27 -96.3(3) .
C18 C19 C25 C27 80.7(2) .
C20 C19 C25 C26 28.4(3) .
C18 C19 C25 C26 -154.6(2) .
C20 C21 C28 C30 59.1(2) .
C16 C21 C28 C30 -122.9(2) .
C20 C21 C28 C29 -66.4(2) .
C16 C21 C28 C29 111.6(2) .
C16 Si2 C31 C32 53.32(15) .
Si3 Si2 C31 C32 -169.67(11) .
Si1 Si2 C31 C32 -101.53(13) .
Li1 Si2 C31 C32 -101.81(17) .
C16 Si2 C31 C36 -120.39(15) .
Si3 Si2 C31 C36 16.62(18) .
Si1 Si2 C31 C36 84.76(15) .
Li1 Si2 C31 C36 84.48(18) .
C16 Si2 C31 Li1 155.13(11) .
Si3 Si2 C31 Li1 -67.86(12) .
Si1 Si2 C31 Li1 0.28(11) .
O1A Li1 C31 C32 -57.0(13) .
O1 Li1 C31 C32 -62.8(5) .
Si1 Li1 C31 C32 116.74(14) .
Si2 Li1 C31 C32 116.98(13) .
O1A Li1 C31 C36 60.9(13) .
O1 Li1 C31 C36 55.1(5) .
Si1 Li1 C31 C36 -125.32(14) .
Si2 Li1 C31 C36 -125.09(12) .
O1A Li1 C31 Si2 -174.0(13) .
O1 Li1 C31 Si2 -179.8(5) .
Si1 Li1 C31 Si2 -0.23(9) .
C36 C31 C32 C33 3.1(3) .
Si2 C31 C32 C33 -171.13(14) .
Li1 C31 C32 C33 100.97(19) .
C36 C31 C32 C37 -177.23(16) .
Si2 C31 C32 C37 8.6(2) .
Li1 C31 C32 C37 -79.3(2) .
C31 C32 C33 C34 -1.4(3) .
C37 C32 C33 C34 178.87(19) .
C32 C33 C34 C35 -1.3(3) .
C32 C33 C34 C40 178.4(2) .
C33 C34 C35 C36 2.3(3) .
C40 C34 C35 C36 -177.4(2) .
C34 C35 C36 C31 -0.6(3) .
C34 C35 C36 C43 178.52(18) .
C32 C31 C36 C35 -2.1(3) .
Si2 C31 C36 C35 171.67(14) .
Li1 C31 C36 C35 -108.48(18) .
C32 C31 C36 C43 178.83(16) .
Si2 C31 C36 C43 -7.4(2) .
Li1 C31 C36 C43 72.47(19) .
C33 C32 C37 C39 -58.2(2) .
C31 C32 C37 C39 122.09(19) .
C33 C32 C37 C38 65.6(2) .
C31 C32 C37 C38 -114.07(19) .
C35 C34 C40 C41 115.7(3) .
C33 C34 C40 C41 -64.0(3) .
C35 C34 C40 C42 -119.2(3) .
C33 C34 C40 C42 61.1(3) .
C35 C36 C43 C45 67.6(2) .
C31 C36 C43 C45 -113.34(19) .
C35 C36 C43 C44 -56.9(2) .
C31 C36 C43 C44 122.18(19) .
C52 Si3 C46 C47 -138.23(16) .
Si1 Si3 C46 C47 80.78(18) .
Si2 Si3 C46 C47 7.34(18) .
C52 Si3 C46 C51 42.37(16) .
Si1 Si3 C46 C51 -98.63(15) .
Si2 Si3 C46 C51 -172.07(13) .
C51 C46 C47 C48 0.0(3) .
Si3 C46 C47 C48 -179.44(17) .
C46 C47 C48 C49 0.7(4) .
C47 C48 C49 C50 -0.6(4) .
C48 C49 C50 C51 -0.2(3) .
C49 C50 C51 C46 0.8(3) .
C47 C46 C51 C50 -0.7(3) .
Si3 C46 C51 C50 178.73(16) .
C46 Si3 C52 C57 -129.80(15) .
Si1 Si3 C52 C57 16.97(17) .
Si2 Si3 C52 C57 89.96(16) .
C46 Si3 C52 C53 51.43(17) .
Si1 Si3 C52 C53 -161.81(14) .
Si2 Si3 C52 C53 -88.82(16) .
C57 C52 C53 C54 -0.5(3) .
Si3 C52 C53 C54 178.31(16) .
C52 C53 C54 C55 0.5(3) .
C53 C54 C55 C56 0.1(4) .
C54 C55 C56 C57 -0.7(3) .
C55 C56 C57 C52 0.7(3) .
C53 C52 C57 C56 -0.1(3) .
Si3 C52 C57 C56 -178.91(16) .
O1A Li1 O1 C58 164(14) .
C31 Li1 O1 C58 -142.5(6) .
Si1 Li1 O1 C58 38.2(10) .
O1A Li1 O1 C60 -39(13) .
C31 Li1 O1 C60 14.6(10) .
Si1 Li1 O1 C60 -164.8(4) .
C60 O1 C58 C59 78.8(9) .
Li1 O1 C58 C59 -124.5(6) .
O1 Li1 O1A C60 132(15) .
C31 Li1 O1A C60 2(3) .
Si1 Li1 O1A C60 -168.2(14) .
Si2 Li1 O1A C60 -15(7) .
O1 Li1 O1A C58A -45(12) .
C31 Li1 O1A C58A -175.1(17) .
Si1 Li1 O1A C58A 15(4) .
Si2 Li1 O1A C58A 168(2) .
C60 O1A C58A C59A -79.7(19) .
Li1 O1A C58A C59A 98(2) .
C58 O1 C60 C61 -105.0(8) .
Li1 O1 C60 C61 98.7(6) .
C58 O1 C60 O1A -180(9) .
Li1 O1 C60 O1A 24(7) .
C58A O1A C60 C61 -79.7(19) .
Li1 O1A C60 C61 103(2) .
C58A O1A C60 O1 30(7) .
Li1 O1A C60 O1 -147(10) .
C69 C70 C71 C71 -179.8(11) 2_565
C69A C70A C71A C71A 178(3) 2_565
