#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:13:41 +0200 (lun 06 de jul de 2020) $
#$Revision: 253917 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/44/7704430.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_7704430
loop_
_publ_author_name
'Mortis, Alexandros'
'Barisic, Damir'
'Eichele, Klaus'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Scandium bis(trimethylsilyl)methyl complexes revisited: extending the
 ⁴⁵Sc NMR chemical shift range and a new structural motif of
 Li[CH(SiMe₃)₂].
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7829
_journal_page_last               7841
_journal_paper_doi               10.1039/d0dt01247e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C34 H84 Li O3 Sc Si6'
_chemical_formula_weight         761.45
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-16 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.579(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.659(4)
_cell_length_b                   12.098(2)
_cell_length_c                   34.338(6)
_cell_measurement_reflns_used    671
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.33
_cell_measurement_theta_min      1.721
_cell_volume                     9718(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            66074
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_min         1.199
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.7420
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_description       needle
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10010
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0561
_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)+(0.0485P)²+10.0820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6218
_reflns_number_total             10010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01247e2.cif
_cod_data_source_block           4_mo_AM263_0m
_cod_depositor_comments
'Adding full bibliography for 7704428--7704433.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704430
_shelx_shelxl_version_number     2014/7
_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   0.915
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.37499(12) 0.5075(2) 0.44785(8) 0.0281(7) Uani 1 1 d . . . . .
H1 H 0.4065 0.5613 0.4563 0.034 Uiso 1 1 calc R U . . .
C2 C 0.27829(14) 0.6737(3) 0.45891(10) 0.0445(9) Uani 1 1 d . . . . .
H2A H 0.2705 0.6705 0.4301 0.067 Uiso 1 1 calc R U . . .
H2B H 0.3008 0.7399 0.4671 0.067 Uiso 1 1 calc R U . . .
H2C H 0.2421 0.6766 0.4695 0.067 Uiso 1 1 calc R U . . .
C3 C 0.26580(14) 0.4330(3) 0.48093(10) 0.0465(9) Uani 1 1 d . . . . .
H3A H 0.2467 0.4156 0.4543 0.070 Uiso 1 1 calc R U . . .
H3B H 0.2374 0.4573 0.4971 0.070 Uiso 1 1 calc R U . . .
H3C H 0.2854 0.3670 0.4927 0.070 Uiso 1 1 calc R U . . .
C4 C 0.34878(15) 0.5843(3) 0.53042(9) 0.0470(9) Uani 1 1 d . . . . .
H4A H 0.3792 0.6393 0.5305 0.071 Uiso 1 1 calc R U . . .
H4B H 0.3643 0.5181 0.5446 0.071 Uiso 1 1 calc R U . . .
H4C H 0.3181 0.6151 0.5434 0.071 Uiso 1 1 calc R U . . .
C5 C 0.36756(16) 0.2563(3) 0.43296(11) 0.0534(10) Uani 1 1 d . . . . .
H5A H 0.3635 0.2700 0.4045 0.080 Uiso 1 1 calc R U . . .
H5B H 0.3296 0.2522 0.4411 0.080 Uiso 1 1 calc R U . . .
H5C H 0.3878 0.1864 0.4391 0.080 Uiso 1 1 calc R U . . .
C6 C 0.41754(17) 0.3305(3) 0.51327(10) 0.0553(10) Uani 1 1 d . . . . .
H6A H 0.3798 0.3262 0.5217 0.083 Uiso 1 1 calc R U . . .
H6B H 0.4409 0.3855 0.5293 0.083 Uiso 1 1 calc R U . . .
H6C H 0.4362 0.2581 0.5166 0.083 Uiso 1 1 calc R U . . .
C7 C 0.48435(15) 0.3667(3) 0.44888(11) 0.0550(10) Uani 1 1 d . . . . .
H7A H 0.4843 0.3808 0.4208 0.082 Uiso 1 1 calc R U . . .
H7B H 0.5006 0.2935 0.4557 0.082 Uiso 1 1 calc R U . . .
H7C H 0.5074 0.4232 0.4644 0.082 Uiso 1 1 calc R U . . .
C8 C 0.40248(14) 0.4586(3) 0.34630(10) 0.0379(8) Uani 1 1 d . . . . .
H8 H 0.4176(17) 0.413(3) 0.3687(12) 0.079(13) Uiso 1 1 d . . . . .
C9 C 0.50319(14) 0.6140(3) 0.37662(10) 0.0444(9) Uani 1 1 d . . . . .
H9A H 0.5354 0.6546 0.3686 0.067 Uiso 1 1 calc R U . . .
H9B H 0.5173 0.5631 0.3981 0.067 Uiso 1 1 calc R U . . .
H9C H 0.4763 0.6663 0.3856 0.067 Uiso 1 1 calc R U . . .
C10 C 0.52315(16) 0.4403(4) 0.31891(12) 0.0663(12) Uani 1 1 d . . . . .
H10A H 0.5078 0.3989 0.2951 0.099 Uiso 1 1 calc R U . . .
H10B H 0.5358 0.3884 0.3404 0.099 Uiso 1 1 calc R U . . .
H10C H 0.5557 0.4852 0.3136 0.099 Uiso 1 1 calc R U . . .
C11 C 0.44886(17) 0.6339(4) 0.29182(10) 0.0614(11) Uani 1 1 d . . . . .
H11A H 0.4844 0.6664 0.2856 0.092 Uiso 1 1 calc R U . . .
H11B H 0.4242 0.6925 0.2995 0.092 Uiso 1 1 calc R U . . .
H11C H 0.4291 0.5953 0.2686 0.092 Uiso 1 1 calc R U . . .
C12 C 0.42220(18) 0.2192(3) 0.32110(13) 0.0687(12) Uani 1 1 d . . . . .
H12A H 0.4044 0.1579 0.3051 0.103 Uiso 1 1 calc R U . . .
H12B H 0.4266 0.1991 0.3490 0.103 Uiso 1 1 calc R U . . .
H12C H 0.4598 0.2349 0.3137 0.103 Uiso 1 1 calc R U . . .
C13 C 0.37200(17) 0.3845(4) 0.25925(10) 0.0625(11) Uani 1 1 d . . . . .
H13A H 0.4106 0.3985 0.2533 0.094 Uiso 1 1 calc R U . . .
H13B H 0.3488 0.4514 0.2540 0.094 Uiso 1 1 calc R U . . .
H13C H 0.3545 0.3241 0.2426 0.094 Uiso 1 1 calc R U . . .
C14 C 0.30174(16) 0.2938(3) 0.31573(11) 0.0612(11) Uani 1 1 d . . . . .
H14A H 0.2739 0.3512 0.3061 0.092 Uiso 1 1 calc R U . . .
H14B H 0.2987 0.2765 0.3432 0.092 Uiso 1 1 calc R U . . .
H14C H 0.2940 0.2271 0.2996 0.092 Uiso 1 1 calc R U . . .
C15 C 0.35069(13) 0.7321(3) 0.36764(9) 0.0353(7) Uani 1 1 d . . . . .
H15 H 0.3822 0.7272 0.3513 0.042 Uiso 1 1 calc R U . . .
C16 C 0.42399(14) 0.8025(3) 0.44797(10) 0.0437(8) Uani 1 1 d . . . . .
H16A H 0.4545 0.7526 0.4425 0.066 Uiso 1 1 calc R U . . .
H16B H 0.3994 0.7642 0.4642 0.066 Uiso 1 1 calc R U . . .
H16C H 0.4409 0.8679 0.4620 0.066 Uiso 1 1 calc R U . . .
C17 C 0.43140(16) 0.9332(3) 0.37602(13) 0.0670(12) Uani 1 1 d . . . . .
H17A H 0.4633 0.8871 0.3704 0.101 Uiso 1 1 calc R U . . .
H17B H 0.4461 0.9936 0.3937 0.101 Uiso 1 1 calc R U . . .
H17C H 0.4113 0.9638 0.3514 0.101 Uiso 1 1 calc R U . . .
C18 C 0.32438(16) 0.9423(3) 0.41425(13) 0.0605(11) Uani 1 1 d . . . . .
H18A H 0.3068 0.9830 0.3909 0.091 Uiso 1 1 calc R U . . .
H18B H 0.3421 0.9946 0.4342 0.091 Uiso 1 1 calc R U . . .
H18C H 0.2950 0.8995 0.4249 0.091 Uiso 1 1 calc R U . . .
C19 C 0.30361(17) 0.9023(3) 0.30120(13) 0.0683(13) Uani 1 1 d . . . . .
H19A H 0.3388 0.8966 0.2895 0.102 Uiso 1 1 calc R U . . .
H19B H 0.3068 0.9641 0.3199 0.102 Uiso 1 1 calc R U . . .
H19C H 0.2712 0.9150 0.2804 0.102 Uiso 1 1 calc R U . . .
C20 C 0.22185(14) 0.7837(3) 0.34681(11) 0.0495(9) Uani 1 1 d . . . . .
H20A H 0.1926 0.8098 0.3255 0.074 Uiso 1 1 calc R U . . .
H20B H 0.2258 0.8368 0.3686 0.074 Uiso 1 1 calc R U . . .
H20C H 0.2105 0.7116 0.3562 0.074 Uiso 1 1 calc R U . . .
C21 C 0.28342(16) 0.6626(3) 0.28765(10) 0.0530(10) Uani 1 1 d . . . . .
H21A H 0.2487 0.6782 0.2691 0.080 Uiso 1 1 calc R U . . .
H21B H 0.2804 0.5891 0.2992 0.080 Uiso 1 1 calc R U . . .
H21C H 0.3167 0.6647 0.2737 0.080 Uiso 1 1 calc R U . . .
C22 C 0.25574(14) 0.4897(3) 0.37328(11) 0.0352(8) Uani 1 1 d . . . . .
H22A H 0.2328(15) 0.534(3) 0.3875(11) 0.061(11) Uiso 1 1 d . . . . .
H22B H 0.2414(15) 0.493(3) 0.3487(11) 0.055(11) Uiso 1 1 d . . . . .
H22C H 0.2526(14) 0.414(3) 0.3813(10) 0.052(10) Uiso 1 1 d . . . . .
C29 C 0.07417(19) 0.4929(3) 0.45897(13) 0.0669(10) Uani 1 1 d . U . . .
H29A H 0.1007 0.5029 0.4839 0.080 Uiso 0.250(10) 1 calc R U P A 1
H29B H 0.0365 0.4681 0.4649 0.080 Uiso 0.250(10) 1 calc R U P A 1
H29C H 0.0322 0.5000 0.4520 0.080 Uiso 0.750(10) 1 calc R U P A 2
H29D H 0.0833 0.4685 0.4867 0.080 Uiso 0.750(10) 1 calc R U P A 2
C30 C 0.09792(17) 0.4141(3) 0.43179(11) 0.0541(9) Uani 1 1 d . U . . .
H30A H 0.1296 0.3705 0.4465 0.065 Uiso 1 1 calc R U . . .
H30B H 0.0678 0.3624 0.4198 0.065 Uiso 1 1 calc R U . . .
C31 C 0.15230(15) 0.1982(3) 0.32472(10) 0.0497(9) Uani 1 1 d . . . . .
H31A H 0.1706 0.2384 0.3048 0.060 Uiso 1 1 calc R U . . .
H31B H 0.1116 0.1857 0.3140 0.060 Uiso 1 1 calc R U . . .
C32 C 0.18216(18) 0.0901(3) 0.33500(12) 0.0584(10) Uani 1 1 d . . . . .
H32A H 0.1647 0.0297 0.3178 0.070 Uiso 1 1 calc R U . . .
H32B H 0.2233 0.0951 0.3328 0.070 Uiso 1 1 calc R U . . .
C33 C 0.17342(17) 0.0728(3) 0.37651(12) 0.0570(10) Uani 1 1 d . . . . .
H33A H 0.2029 0.0230 0.3905 0.068 Uiso 1 1 calc R U . . .
H33B H 0.1351 0.0415 0.3779 0.068 Uiso 1 1 calc R U . . .
C34 C 0.17887(19) 0.1872(3) 0.39346(11) 0.0597(11) Uani 1 1 d . . . . .
H34A H 0.1560 0.1946 0.4152 0.072 Uiso 1 1 calc R U . . .
H34B H 0.2193 0.2042 0.4037 0.072 Uiso 1 1 calc R U . . .
O2 O 0.11835(11) 0.47895(19) 0.40182(8) 0.0580(7) Uani 1 1 d . . . . .
O3 O 0.15731(9) 0.26065(18) 0.36103(7) 0.0439(6) Uani 1 1 d . . . . .
Li1 Li 0.1617(2) 0.4196(5) 0.36329(18) 0.0461(14) Uani 1 1 d . . . . .
Si1 Si 0.37595(4) 0.34500(8) 0.31234(3) 0.0432(3) Uani 1 1 d . . . . .
Si2 Si 0.29203(4) 0.76984(8) 0.32792(3) 0.0446(3) Uani 1 1 d . . . . .
Si3 Si 0.46592(4) 0.53322(9) 0.33346(3) 0.0430(3) Uani 1 1 d . . . . .
Si4 Si 0.40914(4) 0.37198(7) 0.46001(3) 0.0349(2) Uani 1 1 d . . . . .
Si5 Si 0.31953(4) 0.54676(8) 0.47831(2) 0.0353(2) Uani 1 1 d . . . . .
Si6 Si 0.38035(4) 0.84619(8) 0.40042(3) 0.0432(2) Uani 1 1 d . . . . .
Sc1 Sc 0.34696(2) 0.55081(5) 0.38374(2) 0.02698(15) Uani 1 1 d . . . . .
C27 C 0.1218(15) 0.600(3) 0.4185(9) 0.062(3) Uani 0.250(10) 1 d . U P A 1
H27A H 0.1549 0.6101 0.4395 0.075 Uiso 0.250(10) 1 calc R U P A 1
H27B H 0.1230 0.6556 0.3976 0.075 Uiso 0.250(10) 1 calc R U P A 1
C28 C 0.0689(10) 0.6010(14) 0.4335(7) 0.066(2) Uani 0.250(10) 1 d . U P A 1
H28A H 0.0359 0.5974 0.4120 0.080 Uiso 0.250(10) 1 calc R U P A 1
H28B H 0.0652 0.6674 0.4498 0.080 Uiso 0.250(10) 1 calc R U P A 1
C27A C 0.1093(5) 0.5929(9) 0.4084(3) 0.064(2) Uani 0.750(10) 1 d . U P A 2
H27C H 0.0743 0.6198 0.3916 0.077 Uiso 0.750(10) 1 calc R U P A 2
H27D H 0.1423 0.6376 0.4029 0.077 Uiso 0.750(10) 1 calc R U P A 2
C28A C 0.1030(3) 0.5976(5) 0.4526(2) 0.0650(16) Uani 0.750(10) 1 d . U P A 2
H28C H 0.1407 0.6022 0.4694 0.078 Uiso 0.750(10) 1 calc R U P A 2
H28D H 0.0795 0.6618 0.4583 0.078 Uiso 0.750(10) 1 calc R U P A 2
O1_1 O 0.11963(13) 0.4565(3) 0.31128(11) 0.0464(9) Uani 0.835(5) 1 d D U P B 1
C1_1 C 0.06117(18) 0.4214(4) 0.30408(19) 0.0628(14) Uani 0.835(5) 1 d D U P B 1
H1A_1 H 0.0523 0.3713 0.3251 0.075 Uiso 0.835(5) 1 calc R U P B 1
H1AB_1 H 0.0524 0.3833 0.2784 0.075 Uiso 0.835(5) 1 calc R U P B 1
C2_1 C 0.0282(2) 0.5295(4) 0.30410(19) 0.0676(14) Uani 0.835(5) 1 d D U P B 1
H2A_1 H 0.0183 0.5450 0.3306 0.081 Uiso 0.835(5) 1 calc R U P B 1
H2AB_1 H -0.0074 0.5265 0.2849 0.081 Uiso 0.835(5) 1 calc R U P B 1
C3_1 C 0.06913(18) 0.6188(4) 0.29215(15) 0.0590(13) Uani 0.835(5) 1 d D U P B 1
H3A_1 H 0.0528 0.6546 0.2670 0.071 Uiso 0.835(5) 1 calc R U P B 1
H3AB_1 H 0.0771 0.6761 0.3128 0.071 Uiso 0.835(5) 1 calc R U P B 1
C4_1 C 0.12213(18) 0.5557(4) 0.28772(13) 0.0449(10) Uani 0.835(5) 1 d D U P B 1
H4A_1 H 0.1228 0.5366 0.2598 0.054 Uiso 0.835(5) 1 calc R U P B 1
H4AB_1 H 0.1567 0.5996 0.2975 0.054 Uiso 0.835(5) 1 calc R U P B 1
O1_2 O 0.1148(10) 0.491(3) 0.3241(6) 0.106(6) Uani 0.165(5) 1 d D U P B 2
C1_2 C 0.0551(11) 0.473(4) 0.3254(7) 0.110(6) Uani 0.165(5) 1 d D U P B 2
H1A_2 H 0.0375 0.5414 0.3342 0.132 Uiso 0.165(5) 1 calc R U P B 2
H1AB_2 H 0.0498 0.4129 0.3440 0.132 Uiso 0.165(5) 1 calc R U P B 2
C2_2 C 0.0276(10) 0.443(4) 0.2834(8) 0.119(7) Uani 0.165(5) 1 d D U P B 2
H2A_2 H 0.0188 0.3626 0.2815 0.143 Uiso 0.165(5) 1 calc R U P B 2
H2AB_2 H -0.0082 0.4847 0.2756 0.143 Uiso 0.165(5) 1 calc R U P B 2
C3_2 C 0.0721(11) 0.473(3) 0.2574(6) 0.120(7) Uani 0.165(5) 1 d D U P B 2
H3A_2 H 0.0746 0.4149 0.2375 0.144 Uiso 0.165(5) 1 calc R U P B 2
H3AB_2 H 0.0619 0.5438 0.2436 0.144 Uiso 0.165(5) 1 calc R U P B 2
C4_2 C 0.1285(10) 0.484(4) 0.2847(8) 0.110(6) Uani 0.165(5) 1 d D U P B 2
H4A_2 H 0.1530 0.4190 0.2820 0.132 Uiso 0.165(5) 1 calc R U P B 2
H4AB_2 H 0.1490 0.5513 0.2782 0.132 Uiso 0.165(5) 1 calc R U P B 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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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
_geom_angle_publ_flag
Si4 C1 Si5 114.93(15) . . ?
Si4 C1 Sc1 118.69(14) . . ?
Si5 C1 Sc1 111.06(14) . . ?
Si4 C1 H1 103.3 . . ?
Si5 C1 H1 103.3 . . ?
Sc1 C1 H1 103.3 . . ?
Si5 C2 H2A 109.5 . . ?
Si5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si5 C3 H3A 109.5 . . ?
Si5 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si5 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si5 C4 H4A 109.5 . . ?
Si5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 Si3 114.89(16) . . ?
Si1 C8 Sc1 123.54(16) . . ?
Si3 C8 Sc1 116.93(16) . . ?
Si1 C8 H8 97(2) . . ?
Si3 C8 H8 104(2) . . ?
Sc1 C8 H8 91(2) . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si6 C15 Si2 115.99(17) . . ?
Si6 C15 Sc1 126.72(15) . . ?
Si2 C15 Sc1 111.47(14) . . ?
Si6 C15 H15 98.0 . . ?
Si2 C15 H15 98.0 . . ?
Sc1 C15 H15 98.0 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Sc1 C22 Li1 177.9(2) . . ?
Sc1 C22 H22A 110(2) . . ?
Li1 C22 H22A 71(2) . . ?
Sc1 C22 H22B 112(2) . . ?
Li1 C22 H22B 69(2) . . ?
H22A C22 H22B 108(3) . . ?
Sc1 C22 H22C 112(2) . . ?
Li1 C22 H22C 66(2) . . ?
H22A C22 H22C 108(3) . . ?
H22B C22 H22C 106(3) . . ?
C28A C29 C30 103.3(4) . . ?
C30 C29 C28 100.9(7) . . ?
C30 C29 H29A 111.6 . . ?
C28 C29 H29A 111.6 . . ?
C30 C29 H29B 111.6 . . ?
C28 C29 H29B 111.6 . . ?
H29A C29 H29B 109.4 . . ?
C28A C29 H29C 111.1 . . ?
C30 C29 H29C 111.1 . . ?
C28A C29 H29D 111.1 . . ?
C30 C29 H29D 111.1 . . ?
H29C C29 H29D 109.1 . . ?
O2 C30 C29 107.2(3) . . ?
O2 C30 H30A 110.3 . . ?
C29 C30 H30A 110.3 . . ?
O2 C30 H30B 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
O3 C31 C32 106.1(3) . . ?
O3 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O3 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C33 C32 C31 102.7(3) . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C32 C33 C34 103.1(3) . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
O3 C34 C33 105.5(3) . . ?
O3 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
O3 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
C27A O2 C30 110.1(5) . . ?
C30 O2 C27 104.6(12) . . ?
C27A O2 Li1 125.3(5) . . ?
C30 O2 Li1 124.0(3) . . ?
C27 O2 Li1 126.4(13) . . ?
C31 O3 C34 108.3(3) . . ?
C31 O3 Li1 123.5(3) . . ?
C34 O3 Li1 124.6(3) . . ?
O1_2 Li1 O3 114.7(10) . . ?
O1_2 Li1 O2 90.2(9) . . ?
O3 Li1 O2 111.6(3) . . ?
O3 Li1 O1_1 100.0(3) . . ?
O2 Li1 O1_1 106.9(3) . . ?
O1_2 Li1 C22 113.2(9) . . ?
O3 Li1 C22 114.1(3) . . ?
O2 Li1 C22 110.7(3) . . ?
O1_1 Li1 C22 113.0(3) . . ?
O1_2 Li1 C1_2 28.7(9) . . ?
O3 Li1 C1_2 100.2(10) . . ?
O2 Li1 C1_2 72.0(6) . . ?
C22 Li1 C1_2 140.0(10) . . ?
O1_2 Li1 H22A 108.8(13) . . ?
O3 Li1 H22A 131.7(10) . . ?
O2 Li1 H22A 87.8(10) . . ?
O1_1 Li1 H22A 116.6(9) . . ?
C22 Li1 H22A 23.6(10) . . ?
C1_2 Li1 H22A 128.1(14) . . ?
O1_2 Li1 H22B 95.1(13) . . ?
O3 Li1 H22B 115.7(10) . . ?
O2 Li1 H22B 124.5(10) . . ?
O1_1 Li1 H22B 92.1(10) . . ?
C22 Li1 H22B 21.4(10) . . ?
C1_2 Li1 H22B 123.7(13) . . ?
H22A Li1 H22B 38.5(12) . . ?
O1_2 Li1 H22C 134.2(13) . . ?
O3 Li1 H22C 91.6(11) . . ?
O2 Li1 H22C 115.1(9) . . ?
O1_1 Li1 H22C 128.2(10) . . ?
C22 Li1 H22C 24.0(10) . . ?
C1_2 Li1 H22C 162.8(13) . . ?
H22A Li1 H22C 41.2(13) . . ?
H22B Li1 H22C 39.1(12) . . ?
C8 Si1 C12 111.55(18) . . ?
C8 Si1 C13 112.75(17) . . ?
C12 Si1 C13 107.85(19) . . ?
C8 Si1 C14 115.94(15) . . ?
C12 Si1 C14 104.5(2) . . ?
C13 Si1 C14 103.44(18) . . ?
C15 Si2 C20 111.81(15) . . ?
C15 Si2 C21 110.95(16) . . ?
C20 Si2 C21 108.07(17) . . ?
C15 Si2 C19 114.85(16) . . ?
C20 Si2 C19 106.99(17) . . ?
C21 Si2 C19 103.63(19) . . ?
C8 Si3 C11 113.97(17) . . ?
C8 Si3 C9 111.42(15) . . ?
C11 Si3 C9 106.60(17) . . ?
C8 Si3 C10 114.25(18) . . ?
C11 Si3 C10 105.46(19) . . ?
C9 Si3 C10 104.35(16) . . ?
C1 Si4 C5 111.75(15) . . ?
C1 Si4 C7 112.33(15) . . ?
C5 Si4 C7 108.51(18) . . ?
C1 Si4 C6 115.88(15) . . ?
C5 Si4 C6 104.73(17) . . ?
C7 Si4 C6 102.93(17) . . ?
C1 Si5 C4 114.08(15) . . ?
C1 Si5 C3 112.23(15) . . ?
C4 Si5 C3 106.66(16) . . ?
C1 Si5 C2 112.40(14) . . ?
C4 Si5 C2 103.74(16) . . ?
C3 Si5 C2 107.10(16) . . ?
C15 Si6 C16 115.43(14) . . ?
C15 Si6 C18 113.46(16) . . ?
C16 Si6 C18 105.81(18) . . ?
C15 Si6 C17 110.78(18) . . ?
C16 Si6 C17 103.76(17) . . ?
C18 Si6 C17 106.80(19) . . ?
C22 Sc1 C1 102.31(12) . . ?
C22 Sc1 C8 111.73(13) . . ?
C1 Sc1 C8 109.12(12) . . ?
C22 Sc1 C15 110.41(13) . . ?
C1 Sc1 C15 116.41(11) . . ?
C8 Sc1 C15 106.92(12) . . ?
C28 C27 O2 98(2) . . ?
C28 C27 H27A 112.2 . . ?
O2 C27 H27A 112.2 . . ?
C28 C27 H27B 112.2 . . ?
O2 C27 H27B 112.2 . . ?
H27A C27 H27B 109.8 . . ?
C27 C28 C29 101.1(19) . . ?
C27 C28 H28A 111.6 . . ?
C29 C28 H28A 111.6 . . ?
C27 C28 H28B 111.6 . . ?
C29 C28 H28B 111.6 . . ?
H28A C28 H28B 109.4 . . ?
O2 C27A C28A 103.3(7) . . ?
O2 C27A H27C 111.1 . . ?
C28A C27A H27C 111.1 . . ?
O2 C27A H27D 111.1 . . ?
C28A C27A H27D 111.1 . . ?
H27C C27A H27D 109.1 . . ?
C29 C28A C27A 103.2(6) . . ?
C29 C28A H28C 111.1 . . ?
C27A C28A H28C 111.1 . . ?
C29 C28A H28D 111.1 . . ?
C27A C28A H28D 111.1 . . ?
H28C C28A H28D 109.1 . . ?
C1_1 O1_1 C4_1 105.5(3) . . ?
C1_1 O1_1 Li1 115.8(3) . . ?
C4_1 O1_1 Li1 129.6(3) . . ?
O1_1 C1_1 C2_1 103.1(4) . . ?
O1_1 C1_1 H1A_1 111.1 . . ?
C2_1 C1_1 H1A_1 111.1 . . ?
O1_1 C1_1 H1AB_1 111.1 . . ?
C2_1 C1_1 H1AB_1 111.1 . . ?
H1A_1 C1_1 H1AB_1 109.1 . . ?
C1_1 C2_1 C3_1 105.0(4) . . ?
C1_1 C2_1 H2A_1 110.7 . . ?
C3_1 C2_1 H2A_1 110.7 . . ?
C1_1 C2_1 H2AB_1 110.7 . . ?
C3_1 C2_1 H2AB_1 110.7 . . ?
H2A_1 C2_1 H2AB_1 108.8 . . ?
C4_1 C3_1 C2_1 103.8(3) . . ?
C4_1 C3_1 H3A_1 111.0 . . ?
C2_1 C3_1 H3A_1 111.0 . . ?
C4_1 C3_1 H3AB_1 111.0 . . ?
C2_1 C3_1 H3AB_1 111.0 . . ?
H3A_1 C3_1 H3AB_1 109.0 . . ?
O1_1 C4_1 C3_1 105.1(3) . . ?
O1_1 C4_1 H4A_1 110.7 . . ?
C3_1 C4_1 H4A_1 110.7 . . ?
O1_1 C4_1 H4AB_1 110.7 . . ?
C3_1 C4_1 H4AB_1 110.7 . . ?
H4A_1 C4_1 H4AB_1 108.8 . . ?
C1_2 O1_2 C4_2 112.4(16) . . ?
C1_2 O1_2 Li1 114(2) . . ?
C4_2 O1_2 Li1 118(3) . . ?
O1_2 C1_2 C2_2 106.6(14) . . ?
O1_2 C1_2 Li1 37.7(15) . . ?
C2_2 C1_2 Li1 128(2) . . ?
O1_2 C1_2 H1A_2 110.4 . . ?
C2_2 C1_2 H1A_2 110.4 . . ?
Li1 C1_2 H1A_2 116.9 . . ?
O1_2 C1_2 H1AB_2 110.4 . . ?
C2_2 C1_2 H1AB_2 110.4 . . ?
Li1 C1_2 H1AB_2 73.5 . . ?
H1A_2 C1_2 H1AB_2 108.6 . . ?
C3_2 C2_2 C1_2 105.0(13) . . ?
C3_2 C2_2 H2A_2 110.7 . . ?
C1_2 C2_2 H2A_2 110.7 . . ?
C3_2 C2_2 H2AB_2 110.7 . . ?
C1_2 C2_2 H2AB_2 110.7 . . ?
H2A_2 C2_2 H2AB_2 108.8 . . ?
C4_2 C3_2 C2_2 106.2(14) . . ?
C4_2 C3_2 H3A_2 110.5 . . ?
C2_2 C3_2 H3A_2 110.5 . . ?
C4_2 C3_2 H3AB_2 110.5 . . ?
C2_2 C3_2 H3AB_2 110.5 . . ?
H3A_2 C3_2 H3AB_2 108.7 . . ?
O1_2 C4_2 C3_2 106.6(14) . . ?
O1_2 C4_2 H4A_2 110.4 . . ?
C3_2 C4_2 H4A_2 110.4 . . ?
O1_2 C4_2 H4AB_2 110.4 . . ?
C3_2 C4_2 H4AB_2 110.4 . . ?
H4A_2 C4_2 H4AB_2 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si4 1.848(3) . ?
C1 Si5 1.858(3) . ?
C1 Sc1 2.264(3) . ?
C1 H1 1.0000 . ?
C2 Si5 1.887(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si5 1.885(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si5 1.876(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si4 1.875(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si4 1.878(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si4 1.876(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.851(3) . ?
C8 Si3 1.860(3) . ?
C8 Sc1 2.264(3) . ?
C8 H8 0.97(4) . ?
C9 Si3 1.881(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.884(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.875(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.872(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.873(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.882(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si6 1.852(3) . ?
C15 Si2 1.852(3) . ?
C15 Sc1 2.267(3) . ?
C15 H15 1.0000 . ?
C16 Si6 1.873(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si6 1.890(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si6 1.876(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si2 1.887(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si2 1.878(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si2 1.885(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Sc1 2.259(3) . ?
C22 Li1 2.358(7) . ?
C22 H22A 0.95(4) . ?
C22 H22B 0.86(4) . ?
C22 H22C 0.96(4) . ?
C29 C28A 1.470(7) . ?
C29 C30 1.501(5) . ?
C29 C28 1.57(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C30 O2 1.434(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O3 1.447(4) . ?
C31 C32 1.504(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.486(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.498(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O3 1.456(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O2 C27A 1.418(11) . ?
O2 C27 1.57(3) . ?
O2 Li1 1.929(6) . ?
O3 Li1 1.926(6) . ?
Li1 O1_2 1.83(3) . ?
Li1 O1_1 1.962(7) . ?
Li1 C1_2 2.74(3) . ?
Li1 H22A 2.24(4) . ?
Li1 H22B 2.21(4) . ?
Li1 H22C 2.15(3) . ?
C27 C28 1.42(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27A C28A 1.551(13) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
O1_1 C1_1 1.432(5) . ?
O1_1 C4_1 1.454(5) . ?
C1_1 C2_1 1.522(6) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 C3_1 1.546(6) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 C4_1 1.495(6) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
O1_2 C1_2 1.437(15) . ?
O1_2 C4_2 1.441(15) . ?
C1_2 C2_2 1.537(15) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.525(15) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.516(15) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28A C29 C30 O2 -22.4(5) . . . . ?
C28 C29 C30 O2 15.2(10) . . . . ?
O3 C31 C32 C33 30.4(4) . . . . ?
C31 C32 C33 C34 -37.7(4) . . . . ?
C32 C33 C34 O3 31.9(4) . . . . ?
C29 C30 O2 C27A 0.3(6) . . . . ?
C29 C30 O2 C27 15.5(13) . . . . ?
C29 C30 O2 Li1 171.8(3) . . . . ?
C32 C31 O3 C34 -10.7(4) . . . . ?
C32 C31 O3 Li1 148.9(3) . . . . ?
C33 C34 O3 C31 -13.1(4) . . . . ?
C33 C34 O3 Li1 -172.4(3) . . . . ?
Si3 C8 Si1 C12 76.6(2) . . . . ?
Sc1 C8 Si1 C12 -128.3(2) . . . . ?
Si3 C8 Si1 C13 -44.9(3) . . . . ?
Sc1 C8 Si1 C13 110.1(2) . . . . ?
Si3 C8 Si1 C14 -163.9(2) . . . . ?
Sc1 C8 Si1 C14 -8.9(3) . . . . ?
Si6 C15 Si2 C20 -78.6(2) . . . . ?
Sc1 C15 Si2 C20 76.42(19) . . . . ?
Si6 C15 Si2 C21 160.65(17) . . . . ?
Sc1 C15 Si2 C21 -44.3(2) . . . . ?
Si6 C15 Si2 C19 43.5(3) . . . . ?
Sc1 C15 Si2 C19 -161.41(18) . . . . ?
Si1 C8 Si3 C11 77.2(2) . . . . ?
Sc1 C8 Si3 C11 -79.5(2) . . . . ?
Si1 C8 Si3 C9 -162.09(19) . . . . ?
Sc1 C8 Si3 C9 41.1(2) . . . . ?
Si1 C8 Si3 C10 -44.1(3) . . . . ?
Sc1 C8 Si3 C10 159.10(18) . . . . ?
Si5 C1 Si4 C5 86.7(2) . . . . ?
Sc1 C1 Si4 C5 -48.2(2) . . . . ?
Si5 C1 Si4 C7 -151.09(18) . . . . ?
Sc1 C1 Si4 C7 74.0(2) . . . . ?
Si5 C1 Si4 C6 -33.2(2) . . . . ?
Sc1 C1 Si4 C6 -168.08(17) . . . . ?
Si4 C1 Si5 C4 71.7(2) . . . . ?
Sc1 C1 Si5 C4 -150.02(16) . . . . ?
Si4 C1 Si5 C3 -49.7(2) . . . . ?
Sc1 C1 Si5 C3 88.52(17) . . . . ?
Si4 C1 Si5 C2 -170.52(16) . . . . ?
Sc1 C1 Si5 C2 -32.3(2) . . . . ?
Si2 C15 Si6 C16 163.53(17) . . . . ?
Sc1 C15 Si6 C16 12.9(3) . . . . ?
Si2 C15 Si6 C18 41.2(2) . . . . ?
Sc1 C15 Si6 C18 -109.5(2) . . . . ?
Si2 C15 Si6 C17 -78.9(2) . . . . ?
Sc1 C15 Si6 C17 130.4(2) . . . . ?
C30 O2 C27 C28 -43(2) . . . . ?
Li1 O2 C27 C28 161.2(13) . . . . ?
O2 C27 C28 C29 51(2) . . . . ?
C30 C29 C28 C27 -43.5(19) . . . . ?
C30 O2 C27A C28A 20.7(8) . . . . ?
Li1 O2 C27A C28A -150.7(5) . . . . ?
C30 C29 C28A C27A 33.9(7) . . . . ?
O2 C27A C28A C29 -34.3(9) . . . . ?
C4_1 O1_1 C1_1 C2_1 -41.2(6) . . . . ?
Li1 O1_1 C1_1 C2_1 109.1(5) . . . . ?
O1_1 C1_1 C2_1 C3_1 25.9(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.9(6) . . . . ?
C1_1 O1_1 C4_1 C3_1 40.8(5) . . . . ?
Li1 O1_1 C4_1 C3_1 -103.7(4) . . . . ?
C2_1 C3_1 C4_1 O1_1 -22.6(5) . . . . ?
O3 Li1 O1_2 C1_2 64(2) . . . . ?
O2 Li1 O1_2 C1_2 -50(2) . . . . ?
C22 Li1 O1_2 C1_2 -162(2) . . . . ?
O3 Li1 O1_2 C4_2 -70(3) . . . . ?
O2 Li1 O1_2 C4_2 176(3) . . . . ?
C22 Li1 O1_2 C4_2 63(3) . . . . ?
C1_2 Li1 O1_2 C4_2 -135(4) . . . . ?
C4_2 O1_2 C1_2 C2_2 5(6) . . . . ?
Li1 O1_2 C1_2 C2_2 -132(3) . . . . ?
C4_2 O1_2 C1_2 Li1 137(5) . . . . ?
O1_2 C1_2 C2_2 C3_2 -14(5) . . . . ?
Li1 C1_2 C2_2 C3_2 -50(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 18(5) . . . . ?
C1_2 O1_2 C4_2 C3_2 6(5) . . . . ?
Li1 O1_2 C4_2 C3_2 141(3) . . . . ?
C2_2 C3_2 C4_2 O1_2 -15(5) . . . . ?
