#------------------------------------------------------------------------------
#$Date: 2025-02-12 19:14:40 +0200 (Wed, 12 Feb 2025) $
#$Revision: 297702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/90/4039029.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_4039029
loop_
_publ_author_name
'Volker Lorenz'
'Phil Liebing'
'Michael Böhme'
'Axel Buchholz'
'Winfried Plass'
'Niklas Geue'
'Liane Hilfert'
'Sabine Busse'
'Felix Engelhardt'
'Cristian G. Hrib'
'Frank T. Edelmann'
_publ_contact_author             'Frank T. Edelmann'
_publ_contact_author_email       frank.edelmann@ovgu.de
_publ_section_title
;
 Lanthanide(III) Sandwich and Half-Sandwich Complexes with Bulky
 Cyclooctatetraenyl Ligands: Synthesis, Structures, and Magnetic
 Properties
;
_journal_coden_ASTM              EJICFO
_journal_issue                   41
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              4840
_journal_page_last               4849
_journal_paper_doi               10.1002/ejic.201700878
_journal_volume                  2017
_journal_year                    2017
_chemical_formula_moiety         'C28 H48 Si4 Tb, C12 H30 Li O6'
_chemical_formula_sum            'C40 H78 Li O6 Si4 Tb'
_chemical_formula_weight         933.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                99.284(2)
_cell_angle_beta                 102.123(2)
_cell_angle_gamma                99.692(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4950(3)
_cell_length_b                   12.2906(4)
_cell_length_c                   18.4734(6)
_cell_measurement_reflns_used    24315
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.301
_cell_measurement_theta_min      1.853
_cell_volume                     2462.37(13)
_computing_cell_refinement       'X-Area (STOE & Cie, 2002)'
_computing_data_collection       'X-Area (STOE & Cie, 2002)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2002)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-97 (Altamore et al., 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21395
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.255
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.8668
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         4.340
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0412
_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)+(0.0387P)²+3.8485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8196
_reflns_number_total             9586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            li0182.cif
_cod_data_source_block           li0182
_cod_database_code               4039029
_shelx_shelxl_version_number     2016/4
_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.
;
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.846
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5977(4) 0.1811(4) 0.3172(2) 0.0306(9) Uani 1 1 d . . . . .
C2 C 0.5919(4) 0.1424(4) 0.2398(2) 0.0337(9) Uani 1 1 d . . . . .
H1 H 0.636888 0.084929 0.233196 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5375(4) 0.1661(3) 0.1698(2) 0.0328(9) Uani 1 1 d . . . . .
H2 H 0.556680 0.120879 0.128964 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4610(4) 0.2398(4) 0.1432(2) 0.0335(9) Uani 1 1 d . . . . .
C5 C 0.4066(4) 0.3153(4) 0.1840(3) 0.0382(10) Uani 1 1 d . . . . .
H3 H 0.356869 0.350574 0.151280 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4061(4) 0.3525(4) 0.2598(3) 0.0409(11) Uani 1 1 d . . . . .
H4 H 0.356222 0.406020 0.265408 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4614(4) 0.3298(4) 0.3294(3) 0.0396(10) Uani 1 1 d . . . . .
H5 H 0.439520 0.371168 0.370680 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5406(4) 0.2610(4) 0.3524(3) 0.0348(9) Uani 1 1 d . . . . .
H6 H 0.562166 0.270015 0.405843 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7863(7) 0.0285(7) 0.3416(4) 0.080(2) Uani 1 1 d . . . . .
H9 H 0.840050 0.002215 0.380591 0.096 Uiso 1 1 calc R U . . .
H7 H 0.835361 0.072804 0.314803 0.096 Uiso 1 1 calc R U . . .
H8 H 0.731542 -0.036549 0.305653 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5975(6) 0.0256(6) 0.4308(4) 0.0685(17) Uani 1 1 d . . . . .
H11 H 0.648058 -0.014230 0.462228 0.082 Uiso 1 1 calc R U . . .
H10 H 0.535678 -0.029431 0.390985 0.082 Uiso 1 1 calc R U . . .
H12 H 0.557401 0.071338 0.462248 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8010(6) 0.2275(5) 0.4644(3) 0.0701(18) Uani 1 1 d . . . . .
H13 H 0.849877 0.190998 0.499366 0.084 Uiso 1 1 calc R U . . .
H14 H 0.754642 0.272131 0.491615 0.084 Uiso 1 1 calc R U . . .
H15 H 0.854788 0.276981 0.443063 0.084 Uiso 1 1 calc R U . . .
C12 C 0.3820(8) 0.3606(6) 0.0134(4) 0.088(2) Uani 1 1 d . . . . .
H18 H 0.370867 0.355460 -0.041175 0.106 Uiso 1 1 calc R U . . .
H17 H 0.444057 0.427804 0.040592 0.106 Uiso 1 1 calc R U . . .
H16 H 0.304860 0.365979 0.027012 0.106 Uiso 1 1 calc R U . . .
C13 C 0.5689(6) 0.2185(7) 0.0027(3) 0.082(2) Uani 1 1 d . . . . .
H20 H 0.544737 0.196562 -0.052577 0.098 Uiso 1 1 calc R U . . .
H21 H 0.606308 0.160673 0.023562 0.098 Uiso 1 1 calc R U . . .
H19 H 0.627523 0.290758 0.017834 0.098 Uiso 1 1 calc R U . . .
C14 C 0.3104(8) 0.1098(7) -0.0127(4) 0.100(3) Uani 1 1 d . . . . .
H22 H 0.303091 0.103276 -0.067155 0.120 Uiso 1 1 calc R U . . .
H24 H 0.232921 0.119653 -0.001258 0.120 Uiso 1 1 calc R U . . .
H23 H 0.331057 0.041237 0.002403 0.120 Uiso 1 1 calc R U . . .
C15 C 0.8675(4) 0.3850(3) 0.2390(2) 0.0304(9) Uani 1 1 d . . . . .
C16 C 0.8764(3) 0.4177(3) 0.3176(2) 0.0304(9) Uani 1 1 d . . . . .
H25 H 0.931181 0.382237 0.346746 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8250(3) 0.4892(3) 0.3638(2) 0.0306(9) Uani 1 1 d . . . . .
H26 H 0.856035 0.489709 0.415747 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7405(4) 0.5603(3) 0.3546(2) 0.0310(9) Uani 1 1 d . . . . .
C19 C 0.6749(4) 0.5880(3) 0.2887(2) 0.0331(9) Uani 1 1 d . . . . .
H27 H 0.624562 0.639060 0.300017 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6655(4) 0.5589(4) 0.2104(3) 0.0354(9) Uani 1 1 d . . . . .
H28 H 0.610943 0.595377 0.181985 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7172(4) 0.4891(4) 0.1645(3) 0.0353(10) Uani 1 1 d . . . . .
H29 H 0.690693 0.491283 0.112545 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7982(3) 0.4167(4) 0.1760(2) 0.0319(9) Uani 1 1 d . . . . .
H30 H 0.809664 0.379358 0.129658 0.038 Uiso 1 1 calc R U . . .
C23 C 1.0732(6) 0.2668(7) 0.2973(4) 0.079(2) Uani 1 1 d . . . . .
H32 H 1.138476 0.234114 0.281791 0.095 Uiso 1 1 calc R U . . .
H33 H 1.030093 0.216280 0.323536 0.095 Uiso 1 1 calc R U . . .
H31 H 1.108263 0.340197 0.331401 0.095 Uiso 1 1 calc R U . . .
C24 C 1.0602(5) 0.3431(5) 0.1514(4) 0.0580(14) Uani 1 1 d . . . . .
H36 H 1.116633 0.293988 0.142101 0.070 Uiso 1 1 calc R U . . .
H34 H 1.106392 0.419003 0.176843 0.070 Uiso 1 1 calc R U . . .
H35 H 1.007351 0.346653 0.103057 0.070 Uiso 1 1 calc R U . . .
C25 C 0.8747(5) 0.1461(4) 0.1555(3) 0.0548(13) Uani 1 1 d . . . . .
H38 H 0.929587 0.100960 0.137630 0.066 Uiso 1 1 calc R U . . .
H37 H 0.816334 0.157773 0.111943 0.066 Uiso 1 1 calc R U . . .
H39 H 0.830802 0.106467 0.186864 0.066 Uiso 1 1 calc R U . . .
C26 C 0.7259(6) 0.5409(5) 0.5166(3) 0.0575(14) Uani 1 1 d . . . . .
H42 H 0.706331 0.578569 0.562095 0.069 Uiso 1 1 calc R U . . .
H40 H 0.808488 0.526978 0.529756 0.069 Uiso 1 1 calc R U . . .
H41 H 0.667785 0.469016 0.495424 0.069 Uiso 1 1 calc R U . . .
C27 C 0.8348(5) 0.7646(5) 0.4838(3) 0.0619(15) Uani 1 1 d . . . . .
H43 H 0.822291 0.802765 0.531544 0.074 Uiso 1 1 calc R U . . .
H44 H 0.828535 0.814330 0.447319 0.074 Uiso 1 1 calc R U . . .
H45 H 0.915752 0.746408 0.492759 0.074 Uiso 1 1 calc R U . . .
C28 C 0.5646(5) 0.6713(6) 0.4338(3) 0.0607(15) Uani 1 1 d . . . . .
H48 H 0.551900 0.699624 0.483634 0.073 Uiso 1 1 calc R U . . .
H47 H 0.500875 0.604659 0.407914 0.073 Uiso 1 1 calc R U . . .
H46 H 0.561285 0.729965 0.403720 0.073 Uiso 1 1 calc R U . . .
C29 C 0.2479(7) 0.6457(7) 0.3292(4) 0.084(2) Uani 1 1 d . . . . .
H51 H 0.240844 0.628374 0.378218 0.101 Uiso 1 1 calc R U . . .
H49 H 0.331779 0.683381 0.332940 0.101 Uiso 1 1 calc R U . . .
H50 H 0.226101 0.575703 0.290900 0.101 Uiso 1 1 calc R U . . .
C30 C 0.0461(5) 0.6723(5) 0.3084(3) 0.0624(17) Uani 1 1 d . . . . .
H53 H 0.043105 0.652633 0.357998 0.075 Uiso 1 1 calc R U . . .
H52 H 0.013409 0.603058 0.268701 0.075 Uiso 1 1 calc R U . . .
C31 C -0.0271(5) 0.7576(6) 0.2942(3) 0.0602(16) Uani 1 1 d . . . . .
H54 H -0.114281 0.724816 0.287909 0.072 Uiso 1 1 calc R U . . .
H55 H -0.001785 0.822536 0.337480 0.072 Uiso 1 1 calc R U . . .
C32 C -0.0891(6) 0.8616(7) 0.2029(5) 0.092(2) Uani 1 1 d . . . . .
H56 H -0.173205 0.819080 0.191360 0.110 Uiso 1 1 calc R U . . .
H58 H -0.071969 0.884959 0.157281 0.110 Uiso 1 1 calc R U . . .
H57 H -0.077943 0.928469 0.242606 0.110 Uiso 1 1 calc R U . . .
C33 C 0.2634(6) 0.9846(6) 0.3590(4) 0.079(2) Uani 1 1 d . . . . .
H61 H 0.329410 1.050472 0.382350 0.095 Uiso 1 1 calc R U . . .
H59 H 0.276767 0.922330 0.384721 0.095 Uiso 1 1 calc R U . . .
H60 H 0.185517 1.003738 0.363598 0.095 Uiso 1 1 calc R U . . .
C34 C 0.2550(6) 1.0433(5) 0.2431(4) 0.0749(19) Uani 1 1 d . . . . .
H63 H 0.328254 1.104066 0.265212 0.090 Uiso 1 1 calc R U . . .
H62 H 0.182556 1.074424 0.248647 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2472(6) 1.0020(5) 0.1624(4) 0.0705(18) Uani 1 1 d . . . . .
H64 H 0.237233 1.063083 0.134189 0.085 Uiso 1 1 calc R U . . .
H65 H 0.322535 0.976683 0.156398 0.085 Uiso 1 1 calc R U . . .
C36 C 0.1176(7) 0.8807(6) 0.0552(4) 0.0774(19) Uani 1 1 d . . . . .
H66 H 0.093545 0.943635 0.033495 0.093 Uiso 1 1 calc R U . . .
H68 H 0.050408 0.814580 0.037831 0.093 Uiso 1 1 calc R U . . .
H67 H 0.189174 0.862729 0.038839 0.093 Uiso 1 1 calc R U . . .
C37 C 0.4555(4) 0.8105(5) 0.2243(3) 0.0589(15) Uani 1 1 d . . . . .
H70 H 0.461385 0.888884 0.248529 0.071 Uiso 1 1 calc R U . . .
H71 H 0.509986 0.808054 0.190027 0.071 Uiso 1 1 calc R U . . .
H69 H 0.479034 0.767150 0.263083 0.071 Uiso 1 1 calc R U . . .
C38 C 0.3174(5) 0.6480(4) 0.1475(3) 0.0490(12) Uani 1 1 d . . . . .
H72 H 0.322958 0.600669 0.186155 0.059 Uiso 1 1 calc R U . . .
H73 H 0.381367 0.638259 0.119980 0.059 Uiso 1 1 calc R U . . .
C39 C 0.1945(5) 0.6139(4) 0.0937(3) 0.0487(12) Uani 1 1 d . . . . .
H74 H 0.193369 0.652567 0.050549 0.058 Uiso 1 1 calc R U . . .
H75 H 0.175095 0.531496 0.073672 0.058 Uiso 1 1 calc R U . . .
C40 C -0.0148(4) 0.6041(5) 0.0891(3) 0.0514(13) Uani 1 1 d . . . . .
H78 H -0.070892 0.623876 0.119832 0.062 Uiso 1 1 calc R U . . .
H77 H -0.030458 0.521977 0.072549 0.062 Uiso 1 1 calc R U . . .
H76 H -0.027031 0.638936 0.044686 0.062 Uiso 1 1 calc R U . . .
LI Li 0.1653(7) 0.7984(6) 0.2138(4) 0.0385(17) Uani 1 1 d . . . . .
O1 O 0.1681(3) 0.7178(3) 0.30813(18) 0.0469(8) Uani 1 1 d . . . . .
O2 O -0.0092(3) 0.7932(3) 0.2279(2) 0.0478(8) Uani 1 1 d . . . . .
O3 O 0.2613(3) 0.9519(3) 0.2821(2) 0.0527(9) Uani 1 1 d . . . . .
O4 O 0.1458(3) 0.9110(3) 0.1342(2) 0.0544(9) Uani 1 1 d . . . . .
O5 O 0.3334(3) 0.7628(3) 0.18239(19) 0.0452(8) Uani 1 1 d . . . . .
O6 O 0.1076(3) 0.6441(3) 0.13293(18) 0.0442(8) Uani 1 1 d . . . . .
SI1 Si 0.69453(12) 0.11843(11) 0.38700(7) 0.0392(3) Uani 1 1 d . . . . .
SI2 Si 0.43144(13) 0.23291(12) 0.03971(7) 0.0453(3) Uani 1 1 d . . . . .
SI3 Si 0.96507(11) 0.28535(11) 0.21247(7) 0.0369(3) Uani 1 1 d . . . . .
SI4 Si 0.71677(11) 0.63231(11) 0.44551(7) 0.0364(3) Uani 1 1 d . . . . .
TB Tb 0.63899(2) 0.36480(2) 0.25771(2) 0.02759(6) Uani 1 1 d . . . . .
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'
Tb Tb -0.1723 4.1537 '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
C8 C1 C2 130.6(4) . .
C8 C1 SI1 112.6(3) . .
C2 C1 SI1 116.9(3) . .
C8 C1 TB 73.4(2) . .
C2 C1 TB 73.3(2) . .
SI1 C1 TB 133.71(19) . .
C3 C2 C1 137.2(4) . .
C3 C2 TB 73.9(2) . .
C1 C2 TB 75.9(2) . .
C2 C3 C4 137.5(4) . .
C2 C3 TB 75.1(2) . .
C4 C3 TB 75.5(2) . .
C5 C4 C3 129.6(4) . .
C5 C4 SI2 116.4(3) . .
C3 C4 SI2 114.0(3) . .
C5 C4 TB 74.0(2) . .
C3 C4 TB 73.1(2) . .
SI2 C4 TB 131.51(19) . .
C6 C5 C4 137.2(5) . .
C6 C5 TB 75.3(2) . .
C4 C5 TB 75.2(2) . .
C7 C6 C5 135.5(5) . .
C7 C6 TB 75.0(2) . .
C5 C6 TB 74.1(2) . .
C8 C7 C6 135.2(4) . .
C8 C7 TB 74.1(3) . .
C6 C7 TB 74.5(3) . .
C7 C8 C1 136.9(4) . .
C7 C8 TB 75.6(3) . .
C1 C8 TB 75.8(2) . .
C22 C15 C16 130.9(4) . .
C22 C15 SI3 113.2(3) . .
C16 C15 SI3 115.9(3) . .
C22 C15 TB 73.6(2) . .
C16 C15 TB 72.6(2) . .
SI3 C15 TB 135.68(19) . .
C17 C16 C15 136.6(4) . .
C17 C16 TB 74.0(2) . .
C15 C16 TB 76.6(2) . .
C16 C17 C18 138.0(4) . .
C16 C17 TB 75.0(2) . .
C18 C17 TB 76.1(2) . .
C17 C18 C19 130.8(4) . .
C17 C18 SI4 113.7(3) . .
C19 C18 SI4 115.4(3) . .
C17 C18 TB 73.0(2) . .
C19 C18 TB 73.9(2) . .
SI4 C18 TB 135.26(19) . .
C20 C19 C18 136.0(4) . .
C20 C19 TB 75.0(2) . .
C18 C19 TB 75.3(2) . .
C21 C20 C19 135.3(4) . .
C21 C20 TB 75.2(3) . .
C19 C20 TB 74.3(3) . .
C20 C21 C22 135.9(4) . .
C20 C21 TB 74.4(3) . .
C22 C21 TB 74.6(2) . .
C21 C22 C15 136.3(4) . .
C21 C22 TB 75.0(2) . .
C15 C22 TB 75.8(2) . .
O1 C30 C31 108.4(4) . .
O2 C31 C30 108.4(5) . .
O3 C34 C35 109.2(5) . .
O4 C35 C34 108.1(5) . .
O5 C38 C39 107.7(4) . .
O6 C39 C38 108.4(4) . .
O2 LI O3 102.8(4) . .
O2 LI O6 91.5(3) . .
O3 LI O6 165.3(4) . .
O2 LI O1 78.1(3) . .
O3 LI O1 92.6(3) . .
O6 LI O1 93.8(3) . .
O2 LI O4 93.0(3) . .
O3 LI O4 78.7(3) . .
O6 LI O4 97.3(3) . .
O1 LI O4 166.0(4) . .
O2 LI O5 166.3(4) . .
O3 LI O5 90.9(3) . .
O6 LI O5 75.0(3) . .
O1 LI O5 100.5(4) . .
O4 LI O5 90.7(3) . .
C29 O1 C30 112.2(5) . .
C29 O1 LI 124.5(4) . .
C30 O1 LI 108.4(4) . .
C32 O2 C31 112.8(5) . .
C32 O2 LI 127.3(5) . .
C31 O2 LI 113.6(4) . .
C33 O3 C34 112.1(5) . .
C33 O3 LI 124.3(4) . .
C34 O3 LI 112.1(4) . .
C36 O4 C35 111.7(5) . .
C36 O4 LI 127.0(4) . .
C35 O4 LI 105.5(4) . .
C38 O5 C37 112.5(4) . .
C38 O5 LI 111.3(3) . .
C37 O5 LI 126.6(4) . .
C39 O6 C40 113.0(4) . .
C39 O6 LI 115.7(3) . .
C40 O6 LI 123.0(4) . .
C11 SI1 C10 107.5(3) . .
C11 SI1 C1 112.3(2) . .
C10 SI1 C1 110.2(2) . .
C11 SI1 C9 107.9(4) . .
C10 SI1 C9 106.5(3) . .
C1 SI1 C9 112.2(2) . .
C14 SI2 C4 111.2(3) . .
C14 SI2 C12 107.3(4) . .
C4 SI2 C12 111.9(3) . .
C14 SI2 C13 106.5(4) . .
C4 SI2 C13 112.3(2) . .
C12 SI2 C13 107.4(4) . .
C23 SI3 C25 110.7(3) . .
C23 SI3 C24 106.2(3) . .
C25 SI3 C24 105.3(3) . .
C23 SI3 C15 111.2(2) . .
C25 SI3 C15 112.9(2) . .
C24 SI3 C15 110.3(2) . .
C26 SI4 C27 109.1(3) . .
C26 SI4 C18 111.5(2) . .
C27 SI4 C18 109.3(2) . .
C26 SI4 C28 106.7(3) . .
C27 SI4 C28 107.6(3) . .
C18 SI4 C28 112.4(2) . .
C17 TB C3 147.65(14) . .
C17 TB C16 31.02(13) . .
C3 TB C16 120.31(13) . .
C17 TB C2 120.59(13) . .
C3 TB C2 31.02(13) . .
C16 TB C2 102.10(13) . .
C17 TB C5 152.20(14) . .
C3 TB C5 58.37(14) . .
C16 TB C5 173.91(14) . .
C2 TB C5 79.31(14) . .
C17 TB C8 94.45(13) . .
C3 TB C8 79.45(13) . .
C16 TB C8 106.27(13) . .
C2 TB C8 58.11(13) . .
C5 TB C8 79.55(14) . .
C17 TB C19 58.30(13) . .
C3 TB C19 152.18(14) . .
C16 TB C19 79.62(13) . .
C2 TB C19 173.61(13) . .
C5 TB C19 99.63(14) . .
C8 TB C19 115.51(13) . .
C17 TB C20 78.65(13) . .
C3 TB C20 124.78(14) . .
C16 TB C20 86.89(13) . .
C2 TB C20 154.76(14) . .
C5 TB C20 89.47(14) . .
C8 TB C20 142.10(14) . .
C19 TB C20 30.73(14) . .
C17 TB C4 175.80(14) . .
C3 TB C4 31.47(14) . .
C16 TB C4 145.55(13) . .
C2 TB C4 59.98(13) . .
C5 TB C4 30.77(14) . .
C8 TB C4 89.26(13) . .
C19 TB C4 121.67(13) . .
C20 TB C4 99.60(13) . .
C17 TB C6 124.92(14) . .
C3 TB C6 78.72(14) . .
C16 TB C6 154.74(14) . .
C2 TB C6 86.50(14) . .
C5 TB C6 30.64(14) . .
C8 TB C6 58.14(15) . .
C19 TB C6 89.48(14) . .
C20 TB C6 95.33(14) . .
C4 TB C6 58.88(14) . .
C17 TB C22 79.09(13) . .
C3 TB C22 94.40(13) . .
C16 TB C22 58.08(13) . .
C2 TB C22 106.54(13) . .
C5 TB C22 115.83(14) . .
C8 TB C22 157.43(14) . .
C19 TB C22 79.63(13) . .
C20 TB C22 58.27(14) . .
C4 TB C22 96.74(13) . .
C6 TB C22 142.35(14) . .
C17 TB C7 103.96(13) . .
C3 TB C7 86.76(14) . .
C16 TB C7 127.61(14) . .
C2 TB C7 78.29(14) . .
C5 TB C7 58.43(14) . .
C8 TB C7 30.32(14) . .
C19 TB C7 95.75(14) . .
C20 TB C7 114.91(14) . .
C4 TB C7 80.24(14) . .
C6 TB C7 30.46(15) . .
C22 TB C7 172.17(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C8 1.416(6) .
C1 C2 1.417(6) .
C1 SI1 1.871(4) .
C1 TB 2.682(4) .
C2 C3 1.412(6) .
C2 TB 2.647(4) .
C3 C4 1.436(6) .
C3 TB 2.632(4) .
C4 C5 1.409(6) .
C4 SI2 1.856(4) .
C4 TB 2.664(4) .
C5 C6 1.404(7) .
C5 TB 2.649(4) .
C6 C7 1.401(7) .
C6 TB 2.665(4) .
C7 C8 1.392(6) .
C7 TB 2.670(4) .
C8 TB 2.651(4) .
C9 SI1 1.871(6) .
C10 SI1 1.858(6) .
C11 SI1 1.852(6) .
C12 SI2 1.859(7) .
C13 SI2 1.871(7) .
C14 SI2 1.848(6) .
C15 C22 1.415(6) .
C15 C16 1.420(6) .
C15 SI3 1.871(4) .
C15 TB 2.696(4) .
C16 C17 1.411(6) .
C16 TB 2.645(4) .
C17 C18 1.414(6) .
C17 TB 2.631(4) .
C18 C19 1.416(6) .
C18 SI4 1.863(4) .
C18 TB 2.671(4) .
C19 C20 1.408(6) .
C19 TB 2.653(4) .
C20 C21 1.399(6) .
C20 TB 2.662(4) .
C21 C22 1.400(6) .
C21 TB 2.673(4) .
C22 TB 2.667(4) .
C23 SI3 1.857(6) .
C24 SI3 1.868(6) .
C25 SI3 1.864(5) .
C26 SI4 1.859(6) .
C27 SI4 1.863(5) .
C28 SI4 1.869(5) .
C29 O1 1.418(7) .
C30 O1 1.421(6) .
C30 C31 1.472(9) .
C31 O2 1.408(7) .
C32 O2 1.403(7) .
C33 O3 1.407(7) .
C34 O3 1.432(8) .
C34 C35 1.474(10) .
C35 O4 1.414(6) .
C36 O4 1.401(7) .
C37 O5 1.426(6) .
C38 O5 1.418(6) .
C38 C39 1.495(7) .
C39 O6 1.416(6) .
C40 O6 1.427(5) .
LI O2 2.069(8) .
LI O3 2.077(8) .
LI O6 2.124(8) .
LI O1 2.136(8) .
LI O4 2.179(9) .
LI O5 2.221(8) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C8 C1 C2 C3 3.2(8) . . . .
SI1 C1 C2 C3 -177.2(4) . . . .
TB C1 C2 C3 -46.2(5) . . . .
C8 C1 C2 TB 49.4(4) . . . .
SI1 C1 C2 TB -131.0(2) . . . .
C1 C2 C3 C4 -0.8(9) . . . .
TB C2 C3 C4 -47.5(5) . . . .
C1 C2 C3 TB 46.8(5) . . . .
C2 C3 C4 C5 -3.9(8) . . . .
TB C3 C4 C5 -51.3(4) . . . .
C2 C3 C4 SI2 175.9(4) . . . .
TB C3 C4 SI2 128.5(2) . . . .
C2 C3 C4 TB 47.4(5) . . . .
C3 C4 C5 C6 3.1(8) . . . .
SI2 C4 C5 C6 -176.7(4) . . . .
TB C4 C5 C6 -47.8(5) . . . .
C3 C4 C5 TB 50.9(4) . . . .
SI2 C4 C5 TB -128.9(3) . . . .
C4 C5 C6 C7 0.2(9) . . . .
TB C5 C6 C7 -47.6(5) . . . .
C4 C5 C6 TB 47.8(5) . . . .
C5 C6 C7 C8 0.4(9) . . . .
TB C6 C7 C8 -46.9(5) . . . .
C5 C6 C7 TB 47.3(5) . . . .
C6 C7 C8 C1 -2.7(9) . . . .
TB C7 C8 C1 -49.8(5) . . . .
C6 C7 C8 TB 47.1(5) . . . .
C2 C1 C8 C7 0.3(8) . . . .
SI1 C1 C8 C7 -179.2(4) . . . .
TB C1 C8 C7 49.7(5) . . . .
C2 C1 C8 TB -49.4(4) . . . .
SI1 C1 C8 TB 131.1(2) . . . .
C22 C15 C16 C17 0.2(8) . . . .
SI3 C15 C16 C17 178.8(4) . . . .
TB C15 C16 C17 -48.2(5) . . . .
C22 C15 C16 TB 48.4(4) . . . .
SI3 C15 C16 TB -133.0(2) . . . .
C15 C16 C17 C18 1.1(9) . . . .
TB C16 C17 C18 -47.9(5) . . . .
C15 C16 C17 TB 49.0(5) . . . .
C16 C17 C18 C19 -2.0(8) . . . .
TB C17 C18 C19 -49.6(4) . . . .
C16 C17 C18 SI4 -179.8(4) . . . .
TB C17 C18 SI4 132.6(2) . . . .
C16 C17 C18 TB 47.6(5) . . . .
C17 C18 C19 C20 0.4(8) . . . .
SI4 C18 C19 C20 178.2(4) . . . .
TB C18 C19 C20 -48.9(5) . . . .
C17 C18 C19 TB 49.3(4) . . . .
SI4 C18 C19 TB -132.9(2) . . . .
C18 C19 C20 C21 0.4(9) . . . .
TB C19 C20 C21 -48.6(5) . . . .
C18 C19 C20 TB 49.0(5) . . . .
C19 C20 C21 C22 1.5(9) . . . .
TB C20 C21 C22 -46.8(5) . . . .
C19 C20 C21 TB 48.3(5) . . . .
C20 C21 C22 C15 -3.0(9) . . . .
TB C21 C22 C15 -49.7(5) . . . .
C20 C21 C22 TB 46.7(5) . . . .
C16 C15 C22 C21 1.3(8) . . . .
SI3 C15 C22 C21 -177.3(4) . . . .
TB C15 C22 C21 49.4(5) . . . .
C16 C15 C22 TB -48.1(4) . . . .
SI3 C15 C22 TB 133.3(2) . . . .
O1 C30 C31 O2 52.8(6) . . . .
O3 C34 C35 O4 56.0(7) . . . .
O5 C38 C39 O6 -51.5(6) . . . .
C31 C30 O1 C29 173.9(5) . . . .
C31 C30 O1 LI -44.8(5) . . . .
C30 C31 O2 C32 170.8(5) . . . .
C30 C31 O2 LI -34.8(5) . . . .
C35 C34 O3 C33 -177.3(5) . . . .
C35 C34 O3 LI -32.1(7) . . . .
C34 C35 O4 C36 168.5(6) . . . .
C34 C35 O4 LI -50.0(6) . . . .
C39 C38 O5 C37 -169.1(4) . . . .
C39 C38 O5 LI 42.3(5) . . . .
C38 C39 O6 C40 -173.4(4) . . . .
C38 C39 O6 LI 37.1(6) . . . .
C8 C1 SI1 C11 -50.3(4) . . . .
C2 C1 SI1 C11 130.1(4) . . . .
TB C1 SI1 C11 37.9(4) . . . .
C8 C1 SI1 C10 69.5(4) . . . .
C2 C1 SI1 C10 -110.1(4) . . . .
TB C1 SI1 C10 157.8(3) . . . .
C8 C1 SI1 C9 -172.0(4) . . . .
C2 C1 SI1 C9 8.3(5) . . . .
TB C1 SI1 C9 -83.8(4) . . . .
C5 C4 SI2 C14 -99.7(5) . . . .
C3 C4 SI2 C14 80.5(5) . . . .
TB C4 SI2 C14 168.6(4) . . . .
C5 C4 SI2 C12 20.3(5) . . . .
C3 C4 SI2 C12 -159.6(4) . . . .
TB C4 SI2 C12 -71.4(4) . . . .
C5 C4 SI2 C13 141.1(4) . . . .
C3 C4 SI2 C13 -38.7(4) . . . .
TB C4 SI2 C13 49.5(4) . . . .
C22 C15 SI3 C23 169.9(4) . . . .
C16 C15 SI3 C23 -8.9(5) . . . .
TB C15 SI3 C23 -100.1(4) . . . .
C22 C15 SI3 C25 -65.0(4) . . . .
C16 C15 SI3 C25 116.1(3) . . . .
TB C15 SI3 C25 24.9(4) . . . .
C22 C15 SI3 C24 52.4(4) . . . .
C16 C15 SI3 C24 -126.4(3) . . . .
TB C15 SI3 C24 142.4(3) . . . .
C17 C18 SI4 C26 -34.9(4) . . . .
C19 C18 SI4 C26 147.0(3) . . . .
TB C18 SI4 C26 54.5(4) . . . .
C17 C18 SI4 C27 85.9(4) . . . .
C19 C18 SI4 C27 -92.3(4) . . . .
TB C18 SI4 C27 175.3(3) . . . .
C17 C18 SI4 C28 -154.7(3) . . . .
C19 C18 SI4 C28 27.2(4) . . . .
TB C18 SI4 C28 -65.3(4) . . . .
