#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:00:27 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571045.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_1571045
loop_
_publ_author_name
'Knüpfer, Christian'
'Klerner, Lukas'
'Mai, Jonathan'
'Langer, Jens'
'Harder, Sjoerd'
_publ_section_title
;
 s-Block metal complexes of superbulky
 (tBu₃Si)₂N⁻: a new
 weakly coordinating anion?
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4386
_journal_page_last               4395
_journal_paper_doi               10.1039/d3sc06896j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C25 H50 Li N Si2'
_chemical_formula_sum            'C25 H50 Li N Si2'
_chemical_formula_weight         427.78
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.8939(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.2445(4)
_cell_length_b                   8.91795(8)
_cell_length_c                   16.82946(17)
_cell_measurement_reflns_used    20474
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.5410
_cell_measurement_theta_min      4.8520
_cell_volume                     5448.87(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  32.00   1.00    1.50    --  -41.44  57.00  30.00  102
  2  ω   -114.00 -13.00   1.00    1.50    --  -41.44 -57.00-120.00  101
  3  ω    -66.00  33.00   1.00    1.50    --  -41.44  38.00-180.00   99
  4  ω     27.00  97.00   1.00    1.50    --   41.44-125.00 120.00   70
  5  ω     31.00 112.00   1.00    6.00    --  104.37-125.00  60.00   81
  6  ω     22.00 106.00   1.00    6.00    --  104.37 -94.00  90.00   84
  7  ω     22.00 106.00   1.00    6.00    --  104.37 -94.00-180.00   84
  8  ω     31.00 130.00   1.00    6.00    --  104.37 -45.00  90.00   99
  9  ω    103.00 178.00   1.00    6.00    --  104.37  77.00-180.00   75
 10  ω     31.00 112.00   1.00    6.00    --  104.37-125.00   0.00   81
 11  ω     32.00 133.00   1.00    6.00    --  104.37 -61.00-180.00  101
 12  ω     76.00 178.00   1.00    6.00    --  104.37  30.00 -30.00  102
 13  ω     75.00 177.00   1.00    6.00    --  104.37  61.00-120.00  102
 14  ω     97.00 178.00   1.00    6.00    --  104.37 125.00 120.00   81
 15  ω   -114.00 -13.00   1.00    1.50    --  -41.44 -57.00  60.00  101
 16  ω   -114.00 -13.00   1.00    1.50    --  -41.44 -57.00 -30.00  101
 17  ω    -66.00  33.00   1.00    1.50    --  -41.44  38.00 -60.00   99
 18  ω   -114.00 -13.00   1.00    1.50    --  -41.44 -57.00 150.00  101
 19  ω     75.00 143.00   1.00    6.00    --  104.37  61.00-180.00   68
 20  ω     52.00 178.00   1.00    6.00    --  104.37  15.00 120.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145063000
_diffrn_orient_matrix_UB_12      -0.1389637000
_diffrn_orient_matrix_UB_13      0.0516936000
_diffrn_orient_matrix_UB_21      0.0322607000
_diffrn_orient_matrix_UB_22      -0.0116925000
_diffrn_orient_matrix_UB_23      -0.0432076000
_diffrn_orient_matrix_UB_31      0.0234452000
_diffrn_orient_matrix_UB_32      0.1019430000
_diffrn_orient_matrix_UB_33      0.0654143000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.472
_diffrn_reflns_theta_min         4.872
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.043
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0296
_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)+(0.0376P)²+4.9028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5164
_reflns_number_total             5330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06896j2.cif
_cod_data_source_block           hasj220322c
_cod_depositor_comments
'Adding full bibliography for 1571041--1571052.cif.'
_cod_original_cell_volume        5448.87(9)
_cod_database_code               1571045
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         C25H50LiNSi2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C14(H14a,
 H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c),
 C25(H25a,H25b,H25c)
;
_olex2_date_sample_data_collection 2022-03-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.514
_oxdiff_exptl_absorpt_empirical_full_min 0.826
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
Si1 Si 0.32673(2) 0.61518(3) 0.41649(2) 0.01327(8) Uani 1 1 d . . . . .
Si2 Si 0.41248(2) 0.64830(3) 0.48256(2) 0.01453(8) Uani 1 1 d . . . . .
N1 N 0.37046(2) 0.67117(10) 0.42072(5) 0.01518(18) Uani 1 1 d . . . . .
C1 C 0.29859(3) 0.75760(12) 0.46157(6) 0.0175(2) Uani 1 1 d . . . . .
H1 H 0.272931 0.717721 0.453435 0.021 Uiso 1 1 calc R U . . .
C2 C 0.29647(4) 0.90837(14) 0.41732(8) 0.0289(3) Uani 1 1 d . . . . .
H2A H 0.321428 0.945757 0.419716 0.043 Uiso 1 1 calc R U . . .
H2B H 0.283027 0.980573 0.443639 0.043 Uiso 1 1 calc R U . . .
H2C H 0.283584 0.895308 0.360251 0.043 Uiso 1 1 calc R U . . .
C3 C 0.31306(3) 0.78289(15) 0.55298(7) 0.0264(3) Uani 1 1 d . . . . .
H3A H 0.312537 0.687998 0.582069 0.040 Uiso 1 1 calc R U . . .
H3B H 0.297491 0.856620 0.572447 0.040 Uiso 1 1 calc R U . . .
H3C H 0.338413 0.820278 0.563021 0.040 Uiso 1 1 calc R U . . .
C4 C 0.30222(3) 0.60801(13) 0.30369(7) 0.0206(2) Uani 1 1 d . . . . .
H4 H 0.304710 0.711802 0.283095 0.025 Uiso 1 1 calc R U . . .
C5 C 0.26057(3) 0.57960(19) 0.28561(8) 0.0366(3) Uani 1 1 d . . . . .
H5A H 0.255940 0.474729 0.297572 0.055 Uiso 1 1 calc R U . . .
H5B H 0.249912 0.600461 0.228005 0.055 Uiso 1 1 calc R U . . .
H5C H 0.249241 0.645469 0.319715 0.055 Uiso 1 1 calc R U . . .
C6 C 0.32025(4) 0.50705(16) 0.24993(7) 0.0322(3) Uani 1 1 d . . . . .
H6A H 0.347001 0.521756 0.264087 0.048 Uiso 1 1 calc R U . . .
H6B H 0.310716 0.532968 0.192502 0.048 Uiso 1 1 calc R U . . .
H6C H 0.314570 0.401926 0.258837 0.048 Uiso 1 1 calc R U . . .
C7 C 0.32284(3) 0.43005(12) 0.47041(7) 0.0192(2) Uani 1 1 d . . . . .
H7 H 0.339024 0.440810 0.526143 0.023 Uiso 1 1 calc R U . . .
C8 C 0.28448(3) 0.39145(16) 0.48382(9) 0.0325(3) Uani 1 1 d . . . . .
H8A H 0.275710 0.473497 0.513298 0.049 Uiso 1 1 calc R U . . .
H8B H 0.285849 0.298923 0.515776 0.049 Uiso 1 1 calc R U . . .
H8C H 0.267373 0.377276 0.430956 0.049 Uiso 1 1 calc R U . . .
C9 C 0.33834(4) 0.29623(13) 0.43149(8) 0.0284(3) Uani 1 1 d . . . . .
H9A H 0.321257 0.269343 0.380282 0.043 Uiso 1 1 calc R U . . .
H9B H 0.341401 0.210554 0.468865 0.043 Uiso 1 1 calc R U . . .
H9C H 0.362264 0.323343 0.420478 0.043 Uiso 1 1 calc R U . . .
C10 C 0.43048(3) 0.83673(13) 0.53098(7) 0.0204(2) Uani 1 1 d . . . . .
H10 H 0.420022 0.847329 0.580504 0.025 Uiso 1 1 calc R U . . .
C11 C 0.41676(3) 0.97337(14) 0.47763(7) 0.0265(3) Uani 1 1 d . . . . .
H11A H 0.426966 0.970986 0.428778 0.040 Uiso 1 1 calc R U . . .
H11B H 0.424736 1.065306 0.508430 0.040 Uiso 1 1 calc R U . . .
H11C H 0.389802 0.971221 0.461557 0.040 Uiso 1 1 calc R U . . .
C12 C 0.47244(3) 0.84692(16) 0.56150(8) 0.0319(3) Uani 1 1 d . . . . .
H12A H 0.480884 0.767135 0.601329 0.048 Uiso 1 1 calc R U . . .
H12B H 0.478937 0.944703 0.587286 0.048 Uiso 1 1 calc R U . . .
H12C H 0.484279 0.835438 0.515378 0.048 Uiso 1 1 calc R U . . .
C13 C 0.41627(3) 0.50741(13) 0.57040(7) 0.0197(2) Uani 1 1 d . . . . .
H13 H 0.400761 0.419276 0.547546 0.024 Uiso 1 1 calc R U . . .
C14 C 0.45535(3) 0.44621(16) 0.60442(8) 0.0320(3) Uani 1 1 d . . . . .
H14A H 0.464305 0.396385 0.560677 0.048 Uiso 1 1 calc R U . . .
H14B H 0.454741 0.374056 0.648022 0.048 Uiso 1 1 calc R U . . .
H14C H 0.471855 0.529253 0.626210 0.048 Uiso 1 1 calc R U . . .
C15 C 0.40069(3) 0.56597(14) 0.64168(7) 0.0252(3) Uani 1 1 d . . . . .
H15A H 0.416606 0.645925 0.669945 0.038 Uiso 1 1 calc R U . . .
H15B H 0.399690 0.483822 0.679810 0.038 Uiso 1 1 calc R U . . .
H15C H 0.375821 0.605518 0.620774 0.038 Uiso 1 1 calc R U . . .
C16 C 0.44646(3) 0.57665(13) 0.42145(7) 0.0195(2) Uani 1 1 d . . . . .
H16 H 0.471192 0.569207 0.459508 0.023 Uiso 1 1 calc R U . . .
C17 C 0.45012(3) 0.68225(15) 0.35204(7) 0.0260(3) Uani 1 1 d . . . . .
H17A H 0.426299 0.690472 0.313225 0.039 Uiso 1 1 calc R U . . .
H17B H 0.468513 0.642340 0.324126 0.039 Uiso 1 1 calc R U . . .
H17C H 0.457884 0.781578 0.374310 0.039 Uiso 1 1 calc R U . . .
C18 C 0.43615(4) 0.42015(14) 0.38607(8) 0.0289(3) Uani 1 1 d . . . . .
H18A H 0.435291 0.349999 0.430429 0.043 Uiso 1 1 calc R U . . .
H18B H 0.454618 0.386290 0.356701 0.043 Uiso 1 1 calc R U . . .
H18C H 0.411937 0.424061 0.348440 0.043 Uiso 1 1 calc R U . . .
C19 C 0.40643(3) 1.00148(13) 0.23569(7) 0.0236(2) Uani 1 1 d . . . . .
C20 C 0.37937(4) 1.07314(13) 0.26753(7) 0.0241(2) Uani 1 1 d . . . . .
H20 H 0.386099 1.153681 0.304821 0.029 Uiso 1 1 calc R U . . .
C21 C 0.34285(3) 1.02843(14) 0.24550(7) 0.0256(3) Uani 1 1 d . . . . .
H21 H 0.324805 1.078853 0.267536 0.031 Uiso 1 1 calc R U . . .
C22 C 0.33250(3) 0.91076(14) 0.19160(7) 0.0265(3) Uani 1 1 d . . . . .
H22 H 0.307453 0.880333 0.176533 0.032 Uiso 1 1 calc R U . . .
C23 C 0.35902(4) 0.83774(14) 0.15980(8) 0.0289(3) Uani 1 1 d . . . . .
H23 H 0.352170 0.756411 0.123091 0.035 Uiso 1 1 calc R U . . .
C24 C 0.39552(4) 0.88312(14) 0.18145(8) 0.0278(3) Uani 1 1 d . . . . .
H24 H 0.413413 0.832708 0.158947 0.033 Uiso 1 1 calc R U . . .
C25 C 0.44594(4) 1.05152(17) 0.25886(9) 0.0352(3) Uani 1 1 d . . . . .
H25A H 0.449513 1.137454 0.225158 0.053 Uiso 1 1 calc R U . . .
H25B H 0.462008 0.969038 0.250075 0.053 Uiso 1 1 calc R U . . .
H25C H 0.452061 1.080674 0.316454 0.053 Uiso 1 1 calc R U . . .
Li1 Li 0.37085(6) 0.8039(3) 0.33138(14) 0.0320(5) 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 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
24 1 -3 0.0510
-1 -1 -2 0.2294
-1 0 -1 0.1273
2 1 1 0.0804
1 2 -1 0.1053
-19 3 0 0.0797
-21 2 -3 0.0808
-18 -1 -5 0.1092
-1 2 2 0.0983
-1 0 0 0.0704
-23 2 3 0.0693
-4 4 8 0.0954
-2 3 9 0.0956
-24 -1 3 0.0749
-22 -2 0 0.0950
-10 -5 5 0.0831
2 0 10 0.1041
4 -5 5 0.0867
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
N1 Si1 C1 113.35(5) . . ?
N1 Si1 C4 107.07(5) . . ?
N1 Si1 C7 114.28(5) . . ?
C1 Si1 C4 103.51(5) . . ?
C7 Si1 C1 106.29(5) . . ?
C7 Si1 C4 111.90(5) . . ?
N1 Si2 C10 110.09(5) . . ?
N1 Si2 C13 116.90(5) . . ?
N1 Si2 C16 110.06(5) . . ?
C13 Si2 C10 106.67(5) . . ?
C16 Si2 C10 108.09(5) . . ?
C16 Si2 C13 104.59(5) . . ?
Si1 N1 Li1 108.99(8) . . ?
Si2 N1 Si1 137.97(6) . . ?
Si2 N1 Li1 112.98(8) . . ?
Si1 C1 H1 107.6 . . ?
C2 C1 Si1 111.37(7) . . ?
C2 C1 H1 107.6 . . ?
C3 C1 Si1 113.37(8) . . ?
C3 C1 H1 107.6 . . ?
C3 C1 C2 109.17(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 104.6 . . ?
C5 C4 Si1 116.08(8) . . ?
C5 C4 H4 104.6 . . ?
C6 C4 Si1 115.45(8) . . ?
C6 C4 H4 104.6 . . ?
C6 C4 C5 110.05(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 105.6 . . ?
C8 C7 Si1 115.90(8) . . ?
C8 C7 H7 105.6 . . ?
C8 C7 C9 109.85(10) . . ?
C9 C7 Si1 113.26(8) . . ?
C9 C7 H7 105.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 105.8 . . ?
C11 C10 Si2 114.07(8) . . ?
C11 C10 H10 105.8 . . ?
C11 C10 C12 109.30(10) . . ?
C12 C10 Si2 115.24(9) . . ?
C12 C10 H10 105.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 106.3 . . ?
C14 C13 Si2 114.76(8) . . ?
C14 C13 H13 106.3 . . ?
C15 C13 Si2 113.77(8) . . ?
C15 C13 H13 106.3 . . ?
C15 C13 C14 108.69(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16 107.7 . . ?
C17 C16 Si2 112.82(8) . . ?
C17 C16 H16 107.7 . . ?
C17 C16 C18 108.74(10) . . ?
C18 C16 Si2 112.04(8) . . ?
C18 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C25 120.85(12) . . ?
C24 C19 C20 117.85(11) . . ?
C24 C19 C25 121.29(12) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 Li1 84.50(9) . . ?
C21 C20 C19 120.97(11) . . ?
C21 C20 H20 119.5 . . ?
C21 C20 Li1 69.66(8) . . ?
Li1 C20 H20 116.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 Li1 79.72(9) . . ?
C22 C21 C20 120.42(11) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 Li1 78.19(9) . . ?
Li1 C21 H21 112.7 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.40(12) . . ?
C21 C22 Li1 70.96(9) . . ?
C23 C22 H22 120.3 . . ?
C23 C22 Li1 83.35(9) . . ?
Li1 C22 H22 116.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.17(12) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.19(12) . . ?
C23 C24 H24 119.4 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 Li1 C20 153.00(13) . . ?
N1 Li1 C21 148.81(12) . . ?
N1 Li1 C22 145.50(12) . . ?
C21 Li1 C20 30.62(5) . . ?
C21 Li1 C22 30.85(5) . . ?
C22 Li1 C20 53.73(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
Si1 N1 1.6897(9) . ?
Si1 C1 1.9086(11) . ?
Si1 C4 1.9152(11) . ?
Si1 C7 1.9050(11) . ?
Si2 N1 1.6874(9) . ?
Si2 C10 1.9218(12) . ?
Si2 C13 1.9211(11) . ?
Si2 C16 1.9100(11) . ?
N1 Li1 1.916(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.5306(16) . ?
C1 C3 1.5290(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.5337(16) . ?
C4 C6 1.5336(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.5346(15) . ?
C7 C9 1.5346(16) . ?
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 H10 1.0000 . ?
C10 C11 1.5321(16) . ?
C10 C12 1.5349(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.5402(15) . ?
C13 C15 1.5360(16) . ?
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 H16 1.0000 . ?
C16 C17 1.5300(15) . ?
C16 C18 1.5323(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.3971(17) . ?
C19 C24 1.3953(18) . ?
C19 C25 1.5037(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3862(18) . ?
C20 Li1 2.678(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.3844(18) . ?
C21 Li1 2.552(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3862(19) . ?
C22 Li1 2.642(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3869(19) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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
C1 Si1 N1 Si2 95.32(9) . . . . ?
C1 Si1 N1 Li1 -81.57(10) . . . . ?
C4 Si1 N1 Si2 -151.19(8) . . . . ?
C4 Si1 N1 Li1 31.92(10) . . . . ?
C7 Si1 N1 Si2 -26.68(10) . . . . ?
C7 Si1 N1 Li1 156.43(9) . . . . ?
C10 Si2 N1 Si1 -114.70(8) . . . . ?
C10 Si2 N1 Li1 62.10(10) . . . . ?
C13 Si2 N1 Si1 7.17(11) . . . . ?
C13 Si2 N1 Li1 -176.03(9) . . . . ?
C16 Si2 N1 Si1 126.25(8) . . . . ?
C16 Si2 N1 Li1 -56.95(10) . . . . ?
C19 C20 C21 C22 0.36(17) . . . . ?
C19 C20 C21 Li1 70.01(12) . . . . ?
C20 C19 C24 C23 -0.06(17) . . . . ?
C20 C21 C22 C23 0.06(18) . . . . ?
C20 C21 C22 Li1 70.48(11) . . . . ?
C21 C22 C23 C24 -0.47(18) . . . . ?
C22 C23 C24 C19 0.47(19) . . . . ?
C24 C19 C20 C21 -0.35(17) . . . . ?
C24 C19 C20 Li1 61.93(11) . . . . ?
C25 C19 C20 C21 179.21(11) . . . . ?
C25 C19 C20 Li1 -118.51(11) . . . . ?
C25 C19 C24 C23 -179.62(11) . . . . ?
Li1 C20 C21 C22 -69.65(12) . . . . ?
Li1 C21 C22 C23 -70.42(12) . . . . ?
Li1 C22 C23 C24 -64.19(12) . . . . ?
loop_
_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
24.0218 0.6135 -2.8259 0.1171 0.8899 0.4409
-1.0100 -0.9969 -1.9991 0.0205 0.0655 -0.2561
-1.0031 0.0011 -0.9980 -0.0663 0.0107 -0.0887
2.0070 0.9978 1.0004 -0.0578 0.0099 0.2142
1.0046 1.9990 -0.9933 -0.3146 0.0520 0.1624
-18.9786 3.4066 -0.1336 -0.7556 -0.6463 -0.1064
-20.5502 1.6116 -2.6843 -0.6608 -0.5658 -0.4931
-18.1166 -0.7922 -5.0723 -0.4149 -0.3560 -0.8373
-0.9864 1.9961 2.0025 -0.1882 -0.1417 0.3114
-1.0001 0.0001 0.0003 -0.0145 -0.0323 -0.0234
-23.0557 1.7123 2.8902 -0.4230 -0.8887 -0.1769
-3.7243 4.1549 7.6113 -0.2379 -0.4976 0.8341
-2.2252 3.4695 8.6962 -0.0649 -0.4881 0.8704
-23.9979 -0.6880 2.6611 -0.1150 -0.8811 -0.4587
-22.4253 -1.7333 -0.1207 -0.0907 -0.6980 -0.7104
-10.0124 -4.8417 4.8315 0.7773 -0.4752 -0.4123
2.4250 -0.1969 10.3443 0.5973 -0.3664 0.7134
4.3309 -4.8233 5.1279 0.9982 -0.0255 -0.0547
