#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/32/7123261.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_7123261
loop_
_publ_author_name
'Weisheim, Eugen'
'Weigel, Simon'
'Neumann, Beate'
'Stammler, Georg'
'Mitzel, Norbert Werner'
_publ_section_title
;
 Trifunctional organometallic frameworks and cages based on
 all-cis-1,3,5-triethynyl-1,3,5-trisilacyclohexanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02315A
_journal_year                    2019
_chemical_formula_moiety         'C48 H78 Li6 O6 Si6'
_chemical_formula_sum            'C48 H78 Li6 O6 Si6'
_chemical_formula_weight         961.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2014-12-17
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-08-12 deposited with the CCDC.    2019-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                108.601(8)
_cell_angle_beta                 104.450(7)
_cell_angle_gamma                104.858(8)
_cell_formula_units_Z            1
_cell_length_a                   10.2617(8)
_cell_length_b                   11.8325(13)
_cell_length_c                   13.6055(10)
_cell_measurement_reflns_used    9173
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.8480
_cell_measurement_theta_min      1.9510
_cell_volume                     1410.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   65.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145  -99.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    6.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145  -99.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   65.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145  -99.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   87.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145   19.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00   53.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145  -77.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega    6.00   93.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145   57.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega   -4.00   89.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145   77.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega   -1.00   59.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145   77.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega    0.00   94.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega  -44.00   53.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7145  -77.0000  120.0000 97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0035808000
_diffrn_orient_matrix_UB_12      0.0192668000
_diffrn_orient_matrix_UB_13      0.0539327000
_diffrn_orient_matrix_UB_21      0.0378133000
_diffrn_orient_matrix_UB_22      0.0647844000
_diffrn_orient_matrix_UB_23      0.0115504000
_diffrn_orient_matrix_UB_31      -0.0666212000
_diffrn_orient_matrix_UB_32      0.0071323000
_diffrn_orient_matrix_UB_33      -0.0208775000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27424
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.951
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.1605
_exptl_crystal_size_mid          0.1184
_exptl_crystal_size_min          0.0755
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0406P)²+0.8912P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6372
_reflns_number_total             8221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02315a2.cif
_cod_data_source_block           euwe25
_cod_original_cell_volume        1410.9(2)
_cod_database_code               7123261
_chemical_oxdiff_formula         'C24 H39 Li3 O3 Si3'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Si1 Si 0.30945(5) 0.43698(4) 0.13436(4) 0.01466(10) Uani 1 1 d . .
Si2 Si 0.57443(5) 0.70228(4) 0.27314(4) 0.01324(10) Uani 1 1 d . .
Si3 Si 0.63350(5) 0.44311(4) 0.19589(4) 0.01410(10) Uani 1 1 d . .
O1 O 0.07239(12) 0.28391(11) 0.48463(10) 0.0193(2) Uani 1 1 d . .
O2 O 0.65100(13) 0.86358(12) 0.79319(10) 0.0237(3) Uani 1 1 d . .
O3 O 0.74616(12) 0.27970(11) 0.60949(10) 0.0205(3) Uani 1 1 d . .
Li1 Li 0.2656(3) 0.3913(3) 0.4935(2) 0.0180(5) Uani 1 1 d . .
Li2 Li 0.5891(3) 0.7046(3) 0.6565(2) 0.0193(6) Uani 1 1 d . .
Li3 Li 0.6492(3) 0.3870(3) 0.5597(2) 0.0184(6) Uani 1 1 d . .
C1 C 0.38593(16) 0.61222(15) 0.16819(13) 0.0158(3) Uani 1 1 d . .
H1A H 0.3227 0.6517 0.1953 0.019 Uiso 1 1 calc R U
H1B H 0.3844 0.6221 0.0999 0.019 Uiso 1 1 calc R U
C2 C 0.69448(16) 0.61820(15) 0.22873(13) 0.0150(3) Uani 1 1 d . .
H2A H 0.7056 0.6296 0.1634 0.018 Uiso 1 1 calc R U
H2B H 0.7892 0.6601 0.2873 0.018 Uiso 1 1 calc R U
C3 C 0.44162(17) 0.36487(16) 0.09410(13) 0.0172(3) Uani 1 1 d . .
H3A H 0.4420 0.3671 0.0235 0.021 Uiso 1 1 calc R U
H3B H 0.4067 0.2755 0.0824 0.021 Uiso 1 1 calc R U
C4 C 0.13036(18) 0.35975(18) 0.01620(14) 0.0243(4) Uani 1 1 d . .
H4A H 0.0622 0.3937 0.0392 0.036 Uiso 1 1 calc R U
H4B H 0.0956 0.2688 -0.0050 0.036 Uiso 1 1 calc R U
H4C H 0.1417 0.3772 -0.0460 0.036 Uiso 1 1 calc R U
C5 C 0.63941(19) 0.86834(16) 0.27964(15) 0.0224(3) Uani 1 1 d . .
H5A H 0.6359 0.8640 0.2073 0.034 Uiso 1 1 calc R U
H5B H 0.7371 0.9141 0.3316 0.034 Uiso 1 1 calc R U
H5C H 0.5786 0.9121 0.3034 0.034 Uiso 1 1 calc R U
C6 C 0.75544(19) 0.37375(17) 0.13618(14) 0.0208(3) Uani 1 1 d . .
H6A H 0.7545 0.3885 0.0707 0.031 Uiso 1 1 calc R U
H6B H 0.7221 0.2833 0.1171 0.031 Uiso 1 1 calc R U
H6C H 0.8521 0.4139 0.1901 0.031 Uiso 1 1 calc R U
C7 C 0.27871(16) 0.41354(15) 0.25491(13) 0.0157(3) Uani 1 1 d . .
C8 C 0.25213(17) 0.39829(15) 0.33390(13) 0.0162(3) Uani 1 1 d . .
C9 C 0.03657(19) 0.14826(17) 0.43908(16) 0.0259(4) Uani 1 1 d . .
H9A H -0.0411 0.1058 0.4585 0.031 Uiso 1 1 calc R U
H9B H 0.1199 0.1268 0.4655 0.031 Uiso 1 1 calc R U
C10 C -0.0105(2) 0.11097(19) 0.31569(17) 0.0312(4) Uani 1 1 d . .
H10A H -0.0728 0.0214 0.2748 0.037 Uiso 1 1 calc R U
H10B H 0.0722 0.1266 0.2926 0.037 Uiso 1 1 calc R U
C11 C -0.0923(2) 0.1979(2) 0.29863(17) 0.0375(5) Uani 1 1 d . .
H11A H -0.1958 0.1520 0.2713 0.045 Uiso 1 1 calc R U
H11B H -0.0692 0.2313 0.2461 0.045 Uiso 1 1 calc R U
C12 C -0.04074(19) 0.30621(19) 0.41421(16) 0.0253(4) Uani 1 1 d . .
H12A H -0.0034 0.3890 0.4118 0.030 Uiso 1 1 calc R U
H12B H -0.1196 0.3039 0.4417 0.030 Uiso 1 1 calc R U
C13 C 0.58220(16) 0.71425(15) 0.41234(13) 0.0145(3) Uani 1 1 d . .
C14 C 0.59510(16) 0.73114(15) 0.50874(13) 0.0155(3) Uani 1 1 d . .
C15 C 0.5468(2) 0.92220(18) 0.80953(17) 0.0326(5) Uani 1 1 d . .
H15A H 0.4721 0.8688 0.8245 0.039 Uiso 1 1 calc R U
H15B H 0.5017 0.9339 0.7437 0.039 Uiso 1 1 calc R U
C16 C 0.6285(2) 1.0500(2) 0.90756(18) 0.0371(5) Uani 1 1 d . .
H16A H 0.5705 1.0704 0.9521 0.044 Uiso 1 1 calc R U
H16B H 0.6586 1.1181 0.8836 0.044 Uiso 1 1 calc R U
C17 C 0.7583(2) 1.0293(2) 0.97167(17) 0.0350(5) Uani 1 1 d . .
H17A H 0.8397 1.1096 1.0165 0.042 Uiso 1 1 calc R U
H17B H 0.7345 0.9877 1.0192 0.042 Uiso 1 1 calc R U
C18 C 0.7894(2) 0.94304(18) 0.87840(16) 0.0288(4) Uani 1 1 d . .
H18A H 0.8501 0.9933 0.8513 0.035 Uiso 1 1 calc R U
H18B H 0.8379 0.8915 0.9037 0.035 Uiso 1 1 calc R U
C19 C 0.64355(17) 0.41645(15) 0.32264(13) 0.0152(3) Uani 1 1 d . .
C20 C 0.65639(16) 0.39497(15) 0.40643(13) 0.0157(3) Uani 1 1 d . .
C21 C 0.88950(17) 0.31260(16) 0.68545(15) 0.0203(3) Uani 1 1 d . .
H21A H 0.9094 0.3813 0.7559 0.024 Uiso 1 1 calc R U
H21B H 0.9612 0.3402 0.6547 0.024 Uiso 1 1 calc R U
C22 C 0.8928(2) 0.1915(2) 0.70163(19) 0.0387(5) Uani 1 1 d . .
H22A H 0.9588 0.1598 0.6713 0.046 Uiso 1 1 calc R U
H22B H 0.9228 0.2079 0.7799 0.046 Uiso 1 1 calc R U
C23 C 0.7392(2) 0.0961(2) 0.6393(2) 0.0401(5) Uani 1 1 d . .
H23A H 0.7371 0.0099 0.6044 0.048 Uiso 1 1 calc R U
H23B H 0.6848 0.0973 0.6884 0.048 Uiso 1 1 calc R U
C24 C 0.6810(2) 0.14300(17) 0.55415(17) 0.0283(4) Uani 1 1 d . .
H24A H 0.7075 0.1115 0.4898 0.034 Uiso 1 1 calc R U
H24B H 0.5765 0.1150 0.5300 0.034 Uiso 1 1 calc R U
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 5 -3 0.0592 2.0002 5.0000 -3.0002 -0.0726 0.3649 -0.0350
-2 -5 3 0.0592 -2.0002 -5.0000 3.0002 0.0726 -0.3649 0.0350
-5 5 -2 0.0724 -5.0003 5.0002 -1.9995 0.0064 0.1118 0.4105
5 -5 2 0.0724 5.0003 -5.0002 1.9995 -0.0064 -0.1118 -0.4105
-3 2 5 0.0487 -3.0001 1.9997 5.0002 0.3189 0.0739 0.1097
3 -2 -5 0.0487 3.0001 -1.9997 -5.0002 -0.3189 -0.0739 -0.1097
1 -1 5 0.0377 1.0002 -1.0004 4.9998 0.2468 0.0308 -0.1782
-1 1 -5 0.0377 -1.0002 1.0004 -4.9998 -0.2468 -0.0308 0.1782
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 C3 107.66(7) . .
C1 Si1 C4 109.84(8) . .
C4 Si1 C3 110.24(8) . .
C7 Si1 C1 109.97(7) . .
C7 Si1 C3 111.46(7) . .
C7 Si1 C4 107.68(8) . .
C2 Si2 C1 108.80(7) . .
C2 Si2 C5 109.33(8) . .
C5 Si2 C1 109.11(8) . .
C13 Si2 C1 111.64(7) . .
C13 Si2 C2 109.68(7) . .
C13 Si2 C5 108.24(8) . .
C2 Si3 C3 108.10(7) . .
C2 Si3 C6 109.58(8) . .
C6 Si3 C3 111.05(8) . .
C19 Si3 C2 110.48(7) . .
C19 Si3 C3 110.04(7) . .
C19 Si3 C6 107.60(7) . .
C9 O1 Li1 116.31(13) . .
C9 O1 C12 105.73(13) . .
C12 O1 Li1 109.03(13) . .
C15 O2 Li2 118.27(14) . .
C18 O2 Li2 131.64(13) . .
C18 O2 C15 109.77(13) . .
C21 O3 Li3 131.19(13) . .
C24 O3 Li3 120.03(13) . .
C24 O3 C21 108.05(12) . .
O1 Li1 Li2 122.83(14) . 2_666
O1 Li1 Li3 131.38(14) . 2_666
O1 Li1 C8 110.47(14) . .
O1 Li1 C13 97.06(12) . 2_666
O1 Li1 C14 106.47(13) . 2_666
O1 Li1 C19 103.73(12) . 2_666
O1 Li1 C20 117.05(14) . 2_666
Li3 Li1 Li2 81.83(11) 2_666 2_666
C8 Li1 Li2 50.28(9) . 2_666
C8 Li1 Li3 50.54(9) . 2_666
C8 Li1 C13 124.70(13) . 2_666
C8 Li1 C14 96.55(12) . 2_666
C8 Li1 C19 125.71(13) . 2_666
C8 Li1 C20 96.89(12) . 2_666
C13 Li1 Li2 74.43(10) 2_666 2_666
C13 Li1 Li3 131.24(12) 2_666 2_666
C14 Li1 Li2 46.59(9) 2_666 2_666
C14 Li1 Li3 118.85(13) 2_666 2_666
C14 Li1 C13 28.44(6) 2_666 2_666
C14 Li1 C19 112.75(12) 2_666 2_666
C19 Li1 Li2 131.98(13) 2_666 2_666
C19 Li1 Li3 75.19(10) 2_666 2_666
C19 Li1 C13 89.98(10) 2_666 2_666
C20 Li1 Li2 118.39(13) 2_666 2_666
C20 Li1 Li3 46.59(9) 2_666 2_666
C20 Li1 C13 112.12(12) 2_666 2_666
C20 Li1 C14 125.82(14) 2_666 2_666
C20 Li1 C19 28.97(6) 2_666 2_666
O2 Li2 Li1 133.12(15) . 2_666
O2 Li2 Li3 128.66(14) . 2_666
O2 Li2 C7 97.57(12) . 2_666
O2 Li2 C8 112.51(14) . 2_666
O2 Li2 C14 116.10(15) . .
O2 Li2 C19 96.18(12) . 2_666
O2 Li2 C20 109.01(14) . 2_666
Li1 Li2 Li3 80.96(11) 2_666 2_666
C7 Li2 Li1 75.68(10) 2_666 2_666
C7 Li2 Li3 131.53(13) 2_666 2_666
C7 Li2 C19 89.59(11) 2_666 2_666
C8 Li2 Li1 47.27(9) 2_666 2_666
C8 Li2 Li3 118.12(13) 2_666 2_666
C8 Li2 C7 28.82(6) 2_666 2_666
C8 Li2 C19 111.21(13) 2_666 2_666
C8 Li2 C20 124.33(14) 2_666 2_666
C14 Li2 Li1 50.56(9) . 2_666
C14 Li2 Li3 50.46(9) . 2_666
C14 Li2 C7 126.19(13) . 2_666
C14 Li2 C8 97.50(12) . 2_666
C14 Li2 C19 124.04(13) . 2_666
C14 Li2 C20 95.88(12) . 2_666
C19 Li2 Li1 129.48(13) 2_666 2_666
C19 Li2 Li3 73.59(10) 2_666 2_666
C20 Li2 Li1 116.58(13) 2_666 2_666
C20 Li2 Li3 45.69(9) 2_666 2_666
C20 Li2 C7 111.98(13) 2_666 2_666
C20 Li2 C19 28.38(6) 2_666 2_666
O3 Li3 Li1 136.08(14) . 2_666
O3 Li3 Li2 125.12(14) . 2_666
O3 Li3 C7 102.85(12) . 2_666
O3 Li3 C8 117.05(14) . 2_666
O3 Li3 C13 93.77(12) . 2_666
O3 Li3 C14 105.65(13) . 2_666
O3 Li3 C20 115.47(15) . .
Li1 Li3 Li2 80.39(11) 2_666 2_666
C7 Li3 Li1 74.79(10) 2_666 2_666
C7 Li3 Li2 129.35(12) 2_666 2_666
C8 Li3 Li1 47.41(9) 2_666 2_666
C8 Li3 Li2 117.31(13) 2_666 2_666
C8 Li3 C7 27.95(6) 2_666 2_666
C8 Li3 C13 110.51(12) 2_666 2_666
C8 Li3 C14 123.57(14) 2_666 2_666
C13 Li3 Li1 129.50(12) 2_666 2_666
C13 Li3 Li2 74.13(10) 2_666 2_666
C13 Li3 C7 88.79(10) 2_666 2_666
C14 Li3 Li1 116.26(12) 2_666 2_666
C14 Li3 Li2 45.85(9) 2_666 2_666
C14 Li3 C7 110.82(12) 2_666 2_666
C14 Li3 C13 28.77(6) 2_666 2_666
C20 Li3 Li1 50.27(9) . 2_666
C20 Li3 Li2 49.98(9) . 2_666
C20 Li3 C7 125.05(13) . 2_666
C20 Li3 C8 97.44(12) . 2_666
C20 Li3 C13 124.10(13) . 2_666
C20 Li3 C14 95.56(12) . 2_666
Si1 C1 Si2 116.04(8) . .
Si1 C1 H1A 108.3 . .
Si1 C1 H1B 108.3 . .
Si2 C1 H1A 108.3 . .
Si2 C1 H1B 108.3 . .
H1A C1 H1B 107.4 . .
Si2 C2 H2A 108.2 . .
Si2 C2 H2B 108.2 . .
Si3 C2 Si2 116.51(8) . .
Si3 C2 H2A 108.2 . .
Si3 C2 H2B 108.2 . .
H2A C2 H2B 107.3 . .
Si1 C3 Si3 116.36(8) . .
Si1 C3 H3A 108.2 . .
Si1 C3 H3B 108.2 . .
Si3 C3 H3A 108.2 . .
Si3 C3 H3B 108.2 . .
H3A C3 H3B 107.4 . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si3 C6 H6A 109.5 . .
Si3 C6 H6B 109.5 . .
Si3 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 Li2 119.47(10) . 2_666
Si1 C7 Li3 119.63(10) . 2_666
Li2 C7 Li3 95.77(10) 2_666 2_666
C8 C7 Si1 177.09(14) . .
C8 C7 Li2 63.17(12) . 2_666
C8 C7 Li3 60.32(12) . 2_666
Li1 C8 Li2 82.45(12) . 2_666
Li1 C8 Li3 82.05(12) . 2_666
Li2 C8 Li3 114.74(12) 2_666 2_666
C7 C8 Li1 165.15(15) . .
C7 C8 Li2 88.01(13) . 2_666
C7 C8 Li3 91.74(13) . 2_666
O1 C9 H9A 111.0 . .
O1 C9 H9B 111.0 . .
O1 C9 C10 103.74(15) . .
H9A C9 H9B 109.0 . .
C10 C9 H9A 111.0 . .
C10 C9 H9B 111.0 . .
C9 C10 H10A 111.2 . .
C9 C10 H10B 111.2 . .
C9 C10 C11 102.93(16) . .
H10A C10 H10B 109.1 . .
C11 C10 H10A 111.2 . .
C11 C10 H10B 111.2 . .
C10 C11 H11A 110.8 . .
C10 C11 H11B 110.8 . .
C10 C11 C12 104.53(16) . .
H11A C11 H11B 108.9 . .
C12 C11 H11A 110.8 . .
C12 C11 H11B 110.8 . .
O1 C12 C11 105.56(15) . .
O1 C12 H12A 110.6 . .
O1 C12 H12B 110.6 . .
C11 C12 H12A 110.6 . .
C11 C12 H12B 110.6 . .
H12A C12 H12B 108.8 . .
Si2 C13 Li1 118.76(9) . 2_666
Si2 C13 Li3 119.38(10) . 2_666
Li3 C13 Li1 96.57(10) 2_666 2_666
C14 C13 Si2 175.27(14) . .
C14 C13 Li1 62.03(11) . 2_666
C14 C13 Li3 64.50(12) . 2_666
Li1 C14 Li3 113.31(12) 2_666 2_666
Li2 C14 Li1 82.85(12) . 2_666
Li2 C14 Li3 83.69(12) . 2_666
C13 C14 Li1 89.54(13) . 2_666
C13 C14 Li2 164.26(16) . .
C13 C14 Li3 86.73(13) . 2_666
O2 C15 H15A 110.4 . .
O2 C15 H15B 110.4 . .
O2 C15 C16 106.64(16) . .
H15A C15 H15B 108.6 . .
C16 C15 H15A 110.4 . .
C16 C15 H15B 110.4 . .
C15 C16 H16A 111.2 . .
C15 C16 H16B 111.2 . .
C15 C16 C17 102.67(16) . .
H16A C16 H16B 109.1 . .
C17 C16 H16A 111.2 . .
C17 C16 H16B 111.2 . .
C16 C17 H17A 111.4 . .
C16 C17 H17B 111.4 . .
H17A C17 H17B 109.3 . .
C18 C17 C16 101.86(16) . .
C18 C17 H17A 111.4 . .
C18 C17 H17B 111.4 . .
O2 C18 C17 105.15(15) . .
O2 C18 H18A 110.7 . .
O2 C18 H18B 110.7 . .
C17 C18 H18A 110.7 . .
C17 C18 H18B 110.7 . .
H18A C18 H18B 108.8 . .
Si3 C19 Li1 118.88(10) . 2_666
Si3 C19 Li2 120.12(10) . 2_666
Li1 C19 Li2 95.92(10) 2_666 2_666
C20 C19 Si3 175.98(14) . .
C20 C19 Li1 63.09(12) . 2_666
C20 C19 Li2 62.21(12) . 2_666
Li1 C20 Li2 113.43(12) 2_666 2_666
Li3 C20 Li1 83.14(12) . 2_666
Li3 C20 Li2 84.33(12) . 2_666
C19 C20 Li1 87.94(13) . 2_666
C19 C20 Li2 89.40(13) . 2_666
C19 C20 Li3 166.03(15) . .
O3 C21 H21A 110.5 . .
O3 C21 H21B 110.5 . .
O3 C21 C22 106.18(14) . .
H21A C21 H21B 108.7 . .
C22 C21 H21A 110.5 . .
C22 C21 H21B 110.5 . .
C21 C22 H22A 110.8 . .
C21 C22 H22B 110.8 . .
H22A C22 H22B 108.8 . .
C23 C22 C21 104.90(15) . .
C23 C22 H22A 110.8 . .
C23 C22 H22B 110.8 . .
C22 C23 H23A 111.2 . .
C22 C23 H23B 111.2 . .
H23A C23 H23B 109.1 . .
C24 C23 C22 102.76(17) . .
C24 C23 H23A 111.2 . .
C24 C23 H23B 111.2 . .
O3 C24 C23 104.82(15) . .
O3 C24 H24A 110.8 . .
O3 C24 H24B 110.8 . .
C23 C24 H24A 110.8 . .
C23 C24 H24B 110.8 . .
H24A C24 H24B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C1 1.8718(17) .
Si1 C3 1.8799(17) .
Si1 C4 1.8772(17) .
Si1 C7 1.8357(16) .
Si2 C1 1.8734(16) .
Si2 C2 1.8679(16) .
Si2 C5 1.8712(17) .
Si2 C13 1.8332(17) .
Si3 C2 1.8678(16) .
Si3 C3 1.8810(17) .
Si3 C6 1.8729(17) .
Si3 C19 1.8327(17) .
O1 Li1 2.013(3) .
O1 C9 1.430(2) .
O1 C12 1.449(2) .
O2 Li2 1.992(3) .
O2 C15 1.440(2) .
O2 C18 1.430(2) .
O3 Li3 1.980(3) .
O3 C21 1.4402(19) .
O3 C24 1.431(2) .
Li1 Li2 2.929(4) 2_666
Li1 Li3 2.919(4) 2_666
Li1 C8 2.170(3) .
Li1 C13 2.581(3) 2_666
Li1 C14 2.279(3) 2_666
Li1 C19 2.534(3) 2_666
Li1 C20 2.261(3) 2_666
Li2 Li1 2.929(4) 2_666
Li2 Li3 2.971(4) 2_666
Li2 C7 2.545(3) 2_666
Li2 C8 2.273(3) 2_666
Li2 C14 2.144(3) .
Li2 C19 2.584(3) 2_666
Li2 C20 2.286(3) 2_666
Li3 Li1 2.919(4) 2_666
Li3 Li2 2.971(4) 2_666
Li3 C7 2.618(3) 2_666
Li3 C8 2.276(3) 2_666
Li3 C13 2.549(3) 2_666
Li3 C14 2.305(3) 2_666
Li3 C20 2.136(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
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 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 Li2 2.545(3) 2_666
C7 Li3 2.618(3) 2_666
C7 C8 1.228(2) .
C8 Li2 2.272(3) 2_666
C8 Li3 2.276(3) 2_666
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.503(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.521(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.532(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 Li1 2.581(3) 2_666
C13 Li3 2.549(3) 2_666
C13 C14 1.229(2) .
C14 Li1 2.279(3) 2_666
C14 Li3 2.305(3) 2_666
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.508(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.522(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.516(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 Li1 2.534(3) 2_666
C19 Li2 2.584(3) 2_666
C19 C20 1.228(2) .
C20 Li1 2.261(3) 2_666
C20 Li2 2.286(3) 2_666
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.525(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C23 1.512(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.497(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
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
_geom_torsion_site_symmetry_4
O1 C9 C10 C11 -37.70(18) . .
O2 C15 C16 C17 -25.0(2) . .
O3 C21 C22 C23 -5.5(2) . .
Li1 O1 C9 C10 -78.55(17) . .
Li1 O1 C12 C11 95.95(17) . .
Li1 C13 C14 Li2 -60.8(5) 2_666 .
Li1 C13 C14 Li3 -113.38(12) 2_666 2_666
Li1 C19 C20 Li2 113.47(12) 2_666 2_666
Li1 C19 C20 Li3 50.3(6) 2_666 .
Li2 O2 C15 C16 -170.83(17) . .
Li2 O2 C18 C17 -166.90(17) . .
Li2 C7 C8 Li1 49.9(6) 2_666 .
Li2 C7 C8 Li3 114.70(12) 2_666 2_666
Li2 C19 C20 Li1 -113.47(12) 2_666 2_666
Li2 C19 C20 Li3 -63.2(6) 2_666 .
Li3 O3 C21 C22 172.37(17) . .
Li3 O3 C24 C23 -154.51(16) . .
Li3 C7 C8 Li1 -64.8(6) 2_666 .
Li3 C7 C8 Li2 -114.70(12) 2_666 2_666
Li3 C13 C14 Li1 113.38(12) 2_666 2_666
Li3 C13 C14 Li2 52.5(5) 2_666 .
C1 Si1 C3 Si3 53.36(11) . .
C1 Si1 C7 Li2 -119.21(11) . 2_666
C1 Si1 C7 Li3 -2.20(12) . 2_666
C1 Si2 C2 Si3 -51.95(11) . .
C1 Si2 C13 Li1 117.39(11) . 2_666
C1 Si2 C13 Li3 0.08(13) . 2_666
C2 Si2 C1 Si1 52.73(11) . .
C2 Si2 C13 Li1 -3.29(12) . 2_666
C2 Si2 C13 Li3 -120.60(11) . 2_666
C2 Si3 C3 Si1 -52.66(11) . .
C2 Si3 C19 Li1 -0.56(12) . 2_666
C2 Si3 C19 Li2 116.58(11) . 2_666
C3 Si1 C1 Si2 -53.12(11) . .
C3 Si1 C7 Li2 0.11(13) . 2_666
C3 Si1 C7 Li3 117.11(11) . 2_666
C3 Si3 C2 Si2 51.66(11) . .
C3 Si3 C19 Li1 -119.85(11) . 2_666
C3 Si3 C19 Li2 -2.71(13) . 2_666
C4 Si1 C1 Si2 -173.18(9) . .
C4 Si1 C3 Si3 173.16(9) . .
C4 Si1 C7 Li2 121.13(12) . 2_666
C4 Si1 C7 Li3 -121.87(11) . 2_666
C5 Si2 C1 Si1 171.94(9) . .
C5 Si2 C2 Si3 -171.03(9) . .
C5 Si2 C13 Li1 -122.50(11) . 2_666
C5 Si2 C13 Li3 120.19(11) . 2_666
C6 Si3 C2 Si2 172.82(8) . .
C6 Si3 C3 Si1 -172.89(9) . .
C6 Si3 C19 Li1 119.03(11) . 2_666
C6 Si3 C19 Li2 -123.83(11) . 2_666
C7 Si1 C1 Si2 68.49(10) . .
C7 Si1 C3 Si3 -67.32(11) . .
C9 O1 C12 C11 -29.80(19) . .
C9 C10 C11 C12 19.1(2) . .
C10 C11 C12 O1 5.5(2) . .
C12 O1 C9 C10 42.60(17) . .
C13 Si2 C1 Si1 -68.46(10) . .
C13 Si2 C2 Si3 70.43(10) . .
C15 O2 C18 C17 19.9(2) . .
C15 C16 C17 C18 35.8(2) . .
C16 C17 C18 O2 -34.6(2) . .
C18 O2 C15 C16 3.4(2) . .
C19 Si3 C2 Si2 -68.80(10) . .
C19 Si3 C3 Si1 68.08(11) . .
C21 O3 C24 C23 34.2(2) . .
C21 C22 C23 C24 25.0(2) . .
C22 C23 C24 O3 -36.2(2) . .
C24 O3 C21 C22 -17.6(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139189699
