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#$Date: 2024-12-06 20:53:53 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716789.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_7716789
loop_
_publ_author_name
'Rumi, Sultana P.'
'Zakharov, Lev N.'
'Desnoyer, Addison N.'
_publ_section_title
;
 A twist on a classic scaffold: rational design of a new bimetallic
 platform.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18828
_journal_page_last               18833
_journal_paper_doi               10.1039/d4dt01840k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C50 H112 Li4 N6 O4 Si4'
_chemical_formula_sum            'C50 H112 Li4 N6 O4 Si4'
_chemical_formula_weight         1001.57
_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
_audit_creation_date             2024-06-21
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                97.960(2)
_cell_angle_beta                 98.394(2)
_cell_angle_gamma                100.035(3)
_cell_formula_units_Z            1
_cell_length_a                   10.3186(3)
_cell_length_b                   11.5334(4)
_cell_length_c                   13.9949(3)
_cell_measurement_reflns_used    3461
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.067
_cell_measurement_theta_min      3.503
_cell_volume                     1599.33(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Synergy S'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.166
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'micro-focus tube'
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     555
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1420P)²+0.6256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4280
_reflns_number_total             6392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01840k2.cif
_cod_data_source_block           and14
_cod_depositor_comments
'Adding full bibliography for 7716783--7716789.cif.'
_cod_database_code               7716789
_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_max   0.955
_shelx_estimated_absorpt_t_min   0.912
_olex2_refinement_description
;
1. Restrained distances
 Si1-C6 = Si1-C7 = Si1-C8 = Si1A-C6A = Si1A-C7A = Si1A-C8A
 1.863 with sigma of 0.02
 Si2-C12 = Si2-C13 = Si2-C14 = Si2A-C12A = Si2A-C13A = Si2A-C14A
 1.863 with sigma of 0.02
 C8-C9 = C8-C10 = C8-C11 = C8A-C9A = C8A-C10A = C8A-C11A
 1.53 with sigma of 0.02
 C14-C15 = C14-C16 = C14-C17 = C14A-C15A = C14A-C16A = C14A-C17A
 1.53 with sigma of 0.02
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Si1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(H7AC)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(Si1)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Sof(Si2A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=1-FVAR(2)
 Sof(Si2)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
4.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C12A(H12D,H12E,H12F), C13A(H13D,H13E,H13F), C15A(H15D,H15E,H15F),
 C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Si1 Si 0.62762(12) 0.15313(16) 0.35775(8) 0.0589(5) Uani 0.780(4) 1 d D U P A 1
C6 C 0.5831(10) -0.0161(8) 0.3312(6) 0.091(2) Uani 0.780(4) 1 d D U P A 1
H6A H 0.5975 -0.0475 0.3927 0.136 Uiso 0.780(4) 1 calc R U P A 1
H6B H 0.4890 -0.0419 0.3001 0.136 Uiso 0.780(4) 1 calc R U P A 1
H6C H 0.6397 -0.0464 0.2872 0.136 Uiso 0.780(4) 1 calc R U P A 1
C7 C 0.5173(7) 0.2124(8) 0.4401(4) 0.088(2) Uani 0.780(4) 1 d D U P A 1
H7A H 0.5261 0.1778 0.5003 0.132 Uiso 0.780(4) 1 calc R U P A 1
H7B H 0.5441 0.2996 0.4566 0.132 Uiso 0.780(4) 1 calc R U P A 1
H7C H 0.4241 0.1908 0.4064 0.132 Uiso 0.780(4) 1 calc R U P A 1
C8 C 0.8063(5) 0.1908(6) 0.4318(3) 0.0790(14) Uani 0.780(4) 1 d D U P A 1
C9 C 0.8995(7) 0.1229(9) 0.3803(6) 0.097(2) Uani 0.780(4) 1 d D U P A 1
H9A H 0.8651 0.0367 0.3723 0.145 Uiso 0.780(4) 1 calc R U P A 1
H9B H 0.9035 0.1459 0.3158 0.145 Uiso 0.780(4) 1 calc R U P A 1
H9C H 0.9893 0.1427 0.4200 0.145 Uiso 0.780(4) 1 calc R U P A 1
C10 C 0.8075(9) 0.1536(11) 0.5335(5) 0.117(3) Uani 0.780(4) 1 d D U P A 1
H10A H 0.7720 0.0676 0.5255 0.175 Uiso 0.780(4) 1 calc R U P A 1
H10B H 0.8994 0.1719 0.5696 0.175 Uiso 0.780(4) 1 calc R U P A 1
H10C H 0.7520 0.1976 0.5698 0.175 Uiso 0.780(4) 1 calc R U P A 1
C11 C 0.8600(7) 0.3210(8) 0.4433(5) 0.100(2) Uani 0.780(4) 1 d D U P A 1
H11A H 0.8014 0.3653 0.4760 0.149 Uiso 0.780(4) 1 calc R U P A 1
H11B H 0.9499 0.3403 0.4828 0.149 Uiso 0.780(4) 1 calc R U P A 1
H11C H 0.8641 0.3435 0.3786 0.149 Uiso 0.780(4) 1 calc R U P A 1
Si1A Si 0.6783(5) 0.2464(6) 0.3683(3) 0.070(2) Uani 0.220(4) 1 d D U P A 2
C6A C 0.837(2) 0.367(2) 0.4108(19) 0.088(6) Uani 0.220(4) 1 d D U P A 2
H6AA H 0.8668 0.3716 0.4813 0.133 Uiso 0.220(4) 1 calc R U P A 2
H6AB H 0.9071 0.3460 0.3753 0.133 Uiso 0.220(4) 1 calc R U P A 2
H6AC H 0.8181 0.4438 0.3977 0.133 Uiso 0.220(4) 1 calc R U P A 2
C7A C 0.547(2) 0.287(2) 0.4426(16) 0.082(6) Uani 0.220(4) 1 d D U P A 2
H7AA H 0.5856 0.3046 0.5125 0.123 Uiso 0.220(4) 1 calc R U P A 2
H7AB H 0.5162 0.3571 0.4225 0.123 Uiso 0.220(4) 1 calc R U P A 2
H7AC H 0.4706 0.2195 0.4310 0.123 Uiso 0.220(4) 1 calc R U P A 2
C8A C 0.7246(17) 0.1051(16) 0.3996(12) 0.082(4) Uani 0.220(4) 1 d D U P A 2
C9A C 0.847(2) 0.074(3) 0.357(2) 0.095(7) Uani 0.220(4) 1 d D U P A 2
H9AA H 0.9237 0.1403 0.3803 0.143 Uiso 0.220(4) 1 calc R U P A 2
H9AB H 0.8687 0.0016 0.3798 0.143 Uiso 0.220(4) 1 calc R U P A 2
H9AC H 0.8264 0.0603 0.2857 0.143 Uiso 0.220(4) 1 calc R U P A 2
C10A C 0.763(3) 0.107(3) 0.5113(15) 0.097(7) Uani 0.220(4) 1 d D U P A 2
H10D H 0.8436 0.1677 0.5379 0.145 Uiso 0.220(4) 1 calc R U P A 2
H10E H 0.6893 0.1256 0.5440 0.145 Uiso 0.220(4) 1 calc R U P A 2
H10F H 0.7793 0.0283 0.5227 0.145 Uiso 0.220(4) 1 calc R U P A 2
C11A C 0.598(3) 0.007(3) 0.3687(19) 0.083(6) Uani 0.220(4) 1 d D U P A 2
H11D H 0.5254 0.0333 0.3980 0.124 Uiso 0.220(4) 1 calc R U P A 2
H11E H 0.5734 -0.0075 0.2971 0.124 Uiso 0.220(4) 1 calc R U P A 2
H11F H 0.6157 -0.0661 0.3912 0.124 Uiso 0.220(4) 1 calc R U P A 2
Si2 Si 0.22378(17) 0.37282(16) 0.18008(9) 0.0568(5) Uani 0.750(4) 1 d D U P A 1
C12 C 0.0714(8) 0.3095(8) 0.0835(6) 0.102(2) Uani 0.750(4) 1 d D U P A 1
H12A H -0.0068 0.3349 0.1054 0.153 Uiso 0.750(4) 1 calc R U P A 1
H12B H 0.0845 0.3385 0.0223 0.153 Uiso 0.750(4) 1 calc R U P A 1
H12C H 0.0570 0.2221 0.0724 0.153 Uiso 0.750(4) 1 calc R U P A 1
C13 C 0.1934(7) 0.3164(6) 0.2952(4) 0.0902(19) Uani 0.750(4) 1 d D U P A 1
H13A H 0.1099 0.3356 0.3122 0.135 Uiso 0.750(4) 1 calc R U P A 1
H13B H 0.1867 0.2296 0.2853 0.135 Uiso 0.750(4) 1 calc R U P A 1
H13C H 0.2677 0.3543 0.3484 0.135 Uiso 0.750(4) 1 calc R U P A 1
C14 C 0.2267(7) 0.5403(5) 0.2023(5) 0.0916(17) Uani 0.750(4) 1 d D U P A 1
C15 C 0.3388(9) 0.6002(8) 0.2904(8) 0.142(3) Uani 0.750(4) 1 d D U P A 1
H15A H 0.3218 0.5650 0.3484 0.213 Uiso 0.750(4) 1 calc R U P A 1
H15B H 0.4253 0.5873 0.2749 0.213 Uiso 0.750(4) 1 calc R U P A 1
H15C H 0.3401 0.6861 0.3037 0.213 Uiso 0.750(4) 1 calc R U P A 1
C16 C 0.0945(8) 0.5675(7) 0.2293(7) 0.112(2) Uani 0.750(4) 1 d D U P A 1
H16A H 0.0768 0.5327 0.2873 0.168 Uiso 0.750(4) 1 calc R U P A 1
H16B H 0.1012 0.6542 0.2435 0.168 Uiso 0.750(4) 1 calc R U P A 1
H16C H 0.0214 0.5330 0.1744 0.168 Uiso 0.750(4) 1 calc R U P A 1
C17 C 0.2527(12) 0.5944(7) 0.1131(8) 0.143(4) Uani 0.750(4) 1 d D U P A 1
H17A H 0.3367 0.5775 0.0953 0.214 Uiso 0.750(4) 1 calc R U P A 1
H17B H 0.1792 0.5598 0.0584 0.214 Uiso 0.750(4) 1 calc R U P A 1
H17C H 0.2590 0.6810 0.1276 0.214 Uiso 0.750(4) 1 calc R U P A 1
Si2A Si 0.2912(5) 0.4435(5) 0.2005(3) 0.0629(15) Uani 0.250(4) 1 d D U P A 2
C12A C 0.3477(19) 0.6083(12) 0.2023(16) 0.084(4) Uani 0.250(4) 1 d D U P A 2
H12D H 0.2868 0.6522 0.2326 0.126 Uiso 0.250(4) 1 calc R U P A 2
H12E H 0.4384 0.6351 0.2403 0.126 Uiso 0.250(4) 1 calc R U P A 2
H12F H 0.3475 0.6234 0.1351 0.126 Uiso 0.250(4) 1 calc R U P A 2
C13A C 0.2761(16) 0.4294(16) 0.3307(9) 0.072(4) Uani 0.250(4) 1 d D U P A 2
H13D H 0.2300 0.4906 0.3575 0.108 Uiso 0.250(4) 1 calc R U P A 2
H13E H 0.2250 0.3500 0.3327 0.108 Uiso 0.250(4) 1 calc R U P A 2
H13F H 0.3655 0.4403 0.3699 0.108 Uiso 0.250(4) 1 calc R U P A 2
C14A C 0.1153(13) 0.4023(15) 0.1272(10) 0.081(4) Uani 0.250(4) 1 d D U P A 2
C15A C 0.0584(18) 0.2715(16) 0.1305(15) 0.078(4) Uani 0.250(4) 1 d D U P A 2
H15D H 0.0556 0.2613 0.1986 0.118 Uiso 0.250(4) 1 calc R U P A 2
H15E H -0.0321 0.2485 0.0921 0.118 Uiso 0.250(4) 1 calc R U P A 2
H15F H 0.1155 0.2208 0.1029 0.118 Uiso 0.250(4) 1 calc R U P A 2
C16A C 0.0213(19) 0.481(2) 0.1654(17) 0.099(5) Uani 0.250(4) 1 d D U P A 2
H16D H 0.0232 0.4798 0.2355 0.148 Uiso 0.250(4) 1 calc R U P A 2
H16E H 0.0510 0.5632 0.1554 0.148 Uiso 0.250(4) 1 calc R U P A 2
H16F H -0.0699 0.4501 0.1297 0.148 Uiso 0.250(4) 1 calc R U P A 2
C17A C 0.1133(18) 0.404(2) 0.0182(11) 0.093(5) Uani 0.250(4) 1 d D U P A 2
H17D H 0.1484 0.4848 0.0083 0.140 Uiso 0.250(4) 1 calc R U P A 2
H17E H 0.1689 0.3495 -0.0065 0.140 Uiso 0.250(4) 1 calc R U P A 2
H17F H 0.0213 0.3772 -0.0173 0.140 Uiso 0.250(4) 1 calc R U P A 2
Li1 Li 0.5438(6) 0.3701(6) 0.2504(4) 0.0665(13) Uani 1 1 d . U . . .
Li2 Li 0.4151(5) 0.1736(5) 0.1752(3) 0.0519(11) Uani 1 1 d . U . . .
N1 N 0.6059(3) 0.2184(3) 0.25422(16) 0.0577(7) Uani 1 1 d . U . . .
N2 N 0.4919(3) 0.1617(2) 0.04427(15) 0.0537(6) Uani 1 1 d . U . . .
N3 N 0.3717(3) 0.3368(3) 0.15346(17) 0.0615(7) Uani 1 1 d . U . . .
O1 O 0.6587(4) 0.5275(3) 0.2947(2) 0.0990(10) Uani 1 1 d . U . . .
O2 O 0.2672(3) 0.0365(3) 0.1770(2) 0.0775(7) Uani 1 1 d . U . . .
C1 C 0.4741(4) 0.0485(3) -0.02353(18) 0.0578(8) Uani 1 1 d . U . . .
H1A H 0.5210 0.0631 -0.0789 0.069 Uiso 1 1 calc R U . . .
H1B H 0.3778 0.0203 -0.0505 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6334(4) 0.2181(4) 0.0804(2) 0.0654(9) Uani 1 1 d . U . . .
H2A H 0.6433 0.3056 0.0842 0.078 Uiso 1 1 calc R U . . .
H2B H 0.6875 0.1899 0.0325 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6890(3) 0.1921(4) 0.1806(2) 0.0642(9) Uani 1 1 d . U . . .
H3A H 0.6956 0.1068 0.1744 0.077 Uiso 1 1 calc R U . . .
H3B H 0.7803 0.2405 0.2031 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4171(4) 0.2413(4) -0.0064(2) 0.0715(10) Uani 1 1 d . U . . .
H4A H 0.3250 0.1969 -0.0334 0.086 Uiso 1 1 calc R U . . .
H4B H 0.4601 0.2619 -0.0623 0.086 Uiso 1 1 calc R U . . .
C5 C 0.4101(5) 0.3560(4) 0.0587(3) 0.0797(12) Uani 1 1 d . U . . .
H5A H 0.4984 0.4104 0.0709 0.096 Uiso 1 1 calc R U . . .
H5B H 0.3444 0.3956 0.0237 0.096 Uiso 1 1 calc R U . . .
C18 C 0.6952(10) 0.5961(7) 0.3915(5) 0.174(4) Uani 1 1 d . U . . .
H18A H 0.6147 0.5988 0.4218 0.209 Uiso 1 1 calc R U . . .
H18B H 0.7570 0.5591 0.4329 0.209 Uiso 1 1 calc R U . . .
C19 C 0.7566(9) 0.7099(7) 0.3844(7) 0.161(3) Uani 1 1 d . U . . .
H19A H 0.8380 0.7371 0.4351 0.193 Uiso 1 1 calc R U . . .
H19B H 0.6954 0.7660 0.3944 0.193 Uiso 1 1 calc R U . . .
C20 C 0.7911(8) 0.7073(7) 0.2890(8) 0.160(3) Uani 1 1 d . U . . .
H20A H 0.8888 0.7142 0.2929 0.192 Uiso 1 1 calc R U . . .
H20B H 0.7641 0.7743 0.2592 0.192 Uiso 1 1 calc R U . . .
C21 C 0.7183(6) 0.5905(5) 0.2291(5) 0.1139(17) Uani 1 1 d . U . . .
H21A H 0.6498 0.6029 0.1762 0.137 Uiso 1 1 calc R U . . .
H21B H 0.7811 0.5469 0.1994 0.137 Uiso 1 1 calc R U . . .
C22 C 0.2284(7) -0.0197(9) 0.2554(5) 0.167(4) Uani 1 1 d . U . . .
H22A H 0.2489 0.0396 0.3166 0.201 Uiso 1 1 calc R U . . .
H22B H 0.2796 -0.0834 0.2653 0.201 Uiso 1 1 calc R U . . .
C23 C 0.0892(6) -0.0697(7) 0.2344(5) 0.128(2) Uani 1 1 d . U . . .
H23A H 0.0429 -0.0341 0.2848 0.154 Uiso 1 1 calc R U . . .
H23B H 0.0737 -0.1572 0.2326 0.154 Uiso 1 1 calc R U . . .
C24 C 0.0414(5) -0.0421(6) 0.1397(4) 0.1140(19) Uani 1 1 d . U . . .
H24A H -0.0074 0.0244 0.1466 0.137 Uiso 1 1 calc R U . . .
H24B H -0.0192 -0.1127 0.0978 0.137 Uiso 1 1 calc R U . . .
C25 C 0.1642(5) -0.0070(5) 0.0960(3) 0.0977(15) Uani 1 1 d . U . . .
H25A H 0.1833 -0.0768 0.0548 0.117 Uiso 1 1 calc R U . . .
H25B H 0.1530 0.0556 0.0555 0.117 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 0.0181 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'
O O 0.0492 0.0322 '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_
_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
C6 Si1 Li2 91.9(3) . . ?
C7 Si1 C6 109.9(4) . . ?
C7 Si1 C8 106.8(3) . . ?
C7 Si1 Li2 88.4(2) . . ?
C8 Si1 C6 105.0(4) . . ?
C8 Si1 Li2 151.2(2) . . ?
N1 Si1 C6 113.5(3) . . ?
N1 Si1 C7 106.3(2) . . ?
N1 Si1 C8 115.1(2) . . ?
N1 Si1 Li2 36.13(13) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Si1 111.2(4) . . ?
C9 C8 C10 106.9(6) . . ?
C10 C8 Si1 110.5(4) . . ?
C11 C8 Si1 109.7(4) . . ?
C11 C8 C9 108.7(6) . . ?
C11 C8 C10 109.7(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6A Si1A C7A 108.1(12) . . ?
C6A Si1A Li1 97.0(8) . . ?
C7A Si1A Li1 78.1(9) . . ?
C8A Si1A C6A 105.7(10) . . ?
C8A Si1A C7A 109.0(10) . . ?
C8A Si1A Li1 152.2(6) . . ?
N1 Si1A C6A 120.4(8) . . ?
N1 Si1A C7A 106.2(8) . . ?
N1 Si1A C8A 107.2(6) . . ?
N1 Si1A Li1 46.1(2) . . ?
Si1A C6A H6AA 109.5 . . ?
Si1A C6A H6AB 109.5 . . ?
Si1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si1A C7A H7AA 109.5 . . ?
Si1A C7A H7AB 109.5 . . ?
Si1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C9A C8A Si1A 113.9(16) . . ?
C9A C8A C10A 104(2) . . ?
C10A C8A Si1A 113.7(18) . . ?
C11A C8A Si1A 107.0(17) . . ?
C11A C8A C9A 114(2) . . ?
C11A C8A C10A 103.7(18) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C12 Si2 C14 104.1(4) . . ?
C13 Si2 C12 107.9(4) . . ?
C13 Si2 C14 107.2(3) . . ?
N3 Si2 C12 115.8(3) . . ?
N3 Si2 C13 107.6(2) . . ?
N3 Si2 C14 113.9(2) . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Si2 108.5(5) . . ?
C16 C14 Si2 111.7(5) . . ?
C16 C14 C15 107.1(6) . . ?
C17 C14 Si2 111.0(4) . . ?
C17 C14 C15 109.5(8) . . ?
C17 C14 C16 108.9(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12A Si2A C13A 105.0(9) . . ?
C12A Si2A C14A 105.8(9) . . ?
C12A Si2A Li1 101.6(6) . . ?
C13A Si2A C14A 106.6(7) . . ?
C13A Si2A Li1 83.6(5) . . ?
C14A Si2A Li1 146.8(5) . . ?
N3 Si2A C12A 123.7(5) . . ?
N3 Si2A C13A 109.6(5) . . ?
N3 Si2A C14A 104.9(5) . . ?
N3 Si2A Li1 42.87(18) . . ?
Si2A C12A H12D 109.5 . . ?
Si2A C12A H12E 109.5 . . ?
Si2A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
Si2A C13A H13D 109.5 . . ?
Si2A C13A H13E 109.5 . . ?
Si2A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C15A C14A Si2A 108.5(10) . . ?
C15A C14A C16A 109.3(15) . . ?
C16A C14A Si2A 113.1(12) . . ?
C17A C14A Si2A 112.2(11) . . ?
C17A C14A C15A 103.2(15) . . ?
C17A C14A C16A 109.9(15) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Si1A Li1 Si2A 144.4(3) . . ?
Li2 Li1 Si1A 83.8(3) . . ?
Li2 Li1 Si2A 83.4(3) . . ?
N1 Li1 Si1A 36.40(18) . . ?
N1 Li1 Si2A 136.9(3) . . ?
N1 Li1 Li2 54.5(2) . . ?
N1 Li1 N3 107.9(3) . . ?
N3 Li1 Si1A 136.8(3) . . ?
N3 Li1 Si2A 35.32(17) . . ?
N3 Li1 Li2 54.3(2) . . ?
O1 Li1 Si1A 98.3(3) . . ?
O1 Li1 Si2A 99.0(3) . . ?
O1 Li1 Li2 172.0(3) . . ?
O1 Li1 N1 124.1(4) . . ?
O1 Li1 N3 124.7(4) . . ?
Li1 Li2 Si1 69.9(2) . . ?
Li1 Li2 C2 72.8(2) . . ?
Li1 Li2 C4 89.1(2) . . ?
N1 Li2 Si1 29.72(11) . . ?
N1 Li2 Li1 51.4(2) . . ?
N1 Li2 N2 90.1(2) . . ?
N1 Li2 N3 103.1(3) . . ?
N1 Li2 C2 59.65(15) . . ?
N1 Li2 C4 109.0(2) . . ?
N2 Li2 Si1 112.5(2) . . ?
N2 Li2 Li1 97.2(2) . . ?
N2 Li2 C2 31.30(13) . . ?
N2 Li2 C4 32.05(12) . . ?
N3 Li2 Si1 120.8(2) . . ?
N3 Li2 Li1 52.6(2) . . ?
N3 Li2 N2 89.2(2) . . ?
N3 Li2 C2 89.6(2) . . ?
N3 Li2 C4 60.35(15) . . ?
O2 Li2 Si1 101.3(2) . . ?
O2 Li2 Li1 148.9(3) . . ?
O2 Li2 N1 129.8(3) . . ?
O2 Li2 N2 113.4(3) . . ?
O2 Li2 N3 120.0(3) . . ?
O2 Li2 C2 137.6(3) . . ?
O2 Li2 C4 113.9(2) . . ?
C2 Li2 Si1 85.54(15) . . ?
C4 Li2 Si1 137.6(2) . . ?
C4 Li2 C2 52.60(14) . . ?
Si1 N1 Li1 124.14(19) . . ?
Si1 N1 Li2 114.1(2) . . ?
Si1A N1 Li1 97.5(3) . . ?
Si1A N1 Li2 138.1(3) . . ?
Li1 N1 Li2 74.1(3) . . ?
C3 N1 Si1 116.8(2) . . ?
C3 N1 Si1A 117.1(3) . . ?
C3 N1 Li1 113.8(3) . . ?
C3 N1 Li2 103.4(2) . . ?
C1 N2 Li2 122.5(3) . . ?
C1 N2 C2 113.1(2) . . ?
C1 N2 C4 107.7(2) . . ?
C2 N2 Li2 101.1(2) . . ?
C2 N2 C4 112.2(3) . . ?
C4 N2 Li2 99.5(2) . . ?
Si2 N3 Li1 124.34(19) . . ?
Si2 N3 Li2 119.7(2) . . ?
Si2A N3 Li1 101.8(3) . . ?
Si2A N3 Li2 141.0(2) . . ?
Li1 N3 Li2 73.1(3) . . ?
C5 N3 Si2 118.9(3) . . ?
C5 N3 Si2A 112.8(3) . . ?
C5 N3 Li1 105.9(3) . . ?
C5 N3 Li2 105.6(2) . . ?
C18 O1 Li1 129.1(4) . . ?
C21 O1 Li1 121.1(4) . . ?
C21 O1 C18 109.8(5) . . ?
C22 O2 Li2 131.1(4) . . ?
C25 O2 Li2 121.4(3) . . ?
C25 O2 C22 106.6(4) . . ?
N2 C1 C1 113.6(3) . 2_655 ?
N2 C1 H1A 108.9 . . ?
N2 C1 H1B 108.9 . . ?
C1 C1 H1A 108.9 2_655 . ?
C1 C1 H1B 108.9 2_655 . ?
H1A C1 H1B 107.7 . . ?
Li2 C2 H2A 99.5 . . ?
Li2 C2 H2B 149.5 . . ?
N2 C2 Li2 47.64(15) . . ?
N2 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
N2 C2 C3 114.1(3) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 Li2 74.17(19) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
N1 C3 C2 112.6(3) . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
Li2 C4 H4A 93.8 . . ?
Li2 C4 H4B 153.9 . . ?
N2 C4 Li2 48.49(15) . . ?
N2 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
N2 C4 C5 114.1(3) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 Li2 77.0(2) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
N3 C5 C4 113.3(3) . . ?
N3 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
O1 C18 H18A 110.1 . . ?
O1 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 O1 108.1(7) . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C18 C19 C20 108.1(7) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C19 C20 H20A 110.4 . . ?
C19 C20 H20B 110.4 . . ?
C19 C20 C21 106.8(6) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
O1 C21 C20 105.1(5) . . ?
O1 C21 H21A 110.7 . . ?
O1 C21 H21B 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
O2 C22 H22A 109.6 . . ?
O2 C22 H22B 109.6 . . ?
O2 C22 C23 110.2(5) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C22 C23 C24 105.6(5) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C23 C24 C25 105.5(5) . . ?
H24A C24 H24B 108.8 . . ?
C25 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
O2 C25 C24 104.8(4) . . ?
O2 C25 H25A 110.8 . . ?
O2 C25 H25B 110.8 . . ?
C24 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
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 C6 1.896(9) . ?
Si1 C7 1.878(5) . ?
Si1 C8 1.923(5) . ?
Si1 Li2 3.179(5) . ?
Si1 N1 1.727(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.539(8) . ?
C8 C10 1.541(8) . ?
C8 C11 1.485(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Si1A C6A 1.910(16) . ?
Si1A C7A 1.908(15) . ?
Si1A C8A 1.866(15) . ?
Si1A Li1 2.713(9) . ?
Si1A N1 1.624(5) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.545(17) . ?
C8A C10A 1.553(18) . ?
C8A C11A 1.530(18) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
Si2 C12 1.881(7) . ?
Si2 C13 1.866(5) . ?
Si2 C14 1.908(6) . ?
Si2 N3 1.728(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.552(10) . ?
C14 C16 1.539(8) . ?
C14 C17 1.508(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Si2A C12A 1.885(14) . ?
Si2A C13A 1.878(12) . ?
Si2A C14A 1.895(14) . ?
Si2A Li1 2.898(8) . ?
Si2A N3 1.712(5) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A C15A 1.531(17) . ?
C14A C16A 1.540(16) . ?
C14A C17A 1.525(16) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
Li1 Li2 2.427(8) . ?
Li1 N1 1.971(7) . ?
Li1 N3 2.014(7) . ?
Li1 O1 1.951(7) . ?
Li2 N1 2.054(6) . ?
Li2 N2 2.097(5) . ?
Li2 N3 2.061(6) . ?
Li2 O2 2.002(6) . ?
Li2 C2 2.785(6) . ?
Li2 C4 2.762(5) . ?
N1 C3 1.467(3) . ?
N2 C1 1.471(4) . ?
N2 C2 1.474(5) . ?
N2 C4 1.486(4) . ?
N3 C5 1.473(4) . ?
O1 C18 1.433(6) . ?
O1 C21 1.394(6) . ?
O2 C22 1.421(6) . ?
O2 C25 1.404(5) . ?
C1 C1 1.510(7) 2_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.378(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.429(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.494(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.423(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.443(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.503(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 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
Si1 N1 C3 C2 161.2(3) . . . . ?
C6 Si1 N1 Li1 144.4(4) . . . . ?
C6 Si1 N1 Li2 57.7(4) . . . . ?
C6 Si1 N1 C3 -63.0(4) . . . . ?
C7 Si1 N1 Li1 23.5(4) . . . . ?
C7 Si1 N1 Li2 -63.2(3) . . . . ?
C7 Si1 N1 C3 176.1(3) . . . . ?
C8 Si1 N1 Li1 -94.5(3) . . . . ?
C8 Si1 N1 Li2 178.8(3) . . . . ?
C8 Si1 N1 C3 58.1(3) . . . . ?
Si1A N1 C3 C2 -156.1(4) . . . . ?
C6A Si1A C8A C9A -54.4(19) . . . . ?
C6A Si1A C8A C10A 64.8(19) . . . . ?
C6A Si1A C8A C11A 178.6(16) . . . . ?
C6A Si1A N1 Li1 -68.4(10) . . . . ?
C6A Si1A N1 Li2 -143.1(11) . . . . ?
C6A Si1A N1 C3 53.2(11) . . . . ?
C7A Si1A C8A C9A -170.3(17) . . . . ?
C7A Si1A C8A C10A -51.2(19) . . . . ?
C7A Si1A C8A C11A 62.7(17) . . . . ?
C7A Si1A N1 Li1 54.6(9) . . . . ?
C7A Si1A N1 Li2 -20.0(11) . . . . ?
C7A Si1A N1 C3 176.2(9) . . . . ?
C8A Si1A N1 Li1 171.0(6) . . . . ?
C8A Si1A N1 Li2 96.4(7) . . . . ?
C8A Si1A N1 C3 -67.4(7) . . . . ?
Si2 N3 C5 C4 -116.5(4) . . . . ?
C12 Si2 N3 Li1 -170.2(4) . . . . ?
C12 Si2 N3 Li2 -81.1(4) . . . . ?
C12 Si2 N3 C5 50.8(5) . . . . ?
C13 Si2 N3 Li1 -49.5(4) . . . . ?
C13 Si2 N3 Li2 39.6(3) . . . . ?
C13 Si2 N3 C5 171.5(4) . . . . ?
C14 Si2 N3 Li1 69.2(4) . . . . ?
C14 Si2 N3 Li2 158.3(3) . . . . ?
C14 Si2 N3 C5 -69.8(4) . . . . ?
Si2A N3 C5 C4 -151.8(4) . . . . ?
C12A Si2A C14A C15A -175.0(11) . . . . ?
C12A Si2A C14A C16A -53.6(15) . . . . ?
C12A Si2A C14A C17A 71.6(14) . . . . ?
C12A Si2A N3 Li1 68.6(9) . . . . ?
C12A Si2A N3 Li2 146.3(9) . . . . ?
C12A Si2A N3 C5 -44.4(10) . . . . ?
C13A Si2A C14A C15A -63.6(13) . . . . ?
C13A Si2A C14A C16A 57.9(15) . . . . ?
C13A Si2A C14A C17A -177.0(13) . . . . ?
C13A Si2A N3 Li1 -56.1(7) . . . . ?
C13A Si2A N3 Li2 21.6(9) . . . . ?
C13A Si2A N3 C5 -169.1(7) . . . . ?
C14A Si2A N3 Li1 -170.3(5) . . . . ?
C14A Si2A N3 Li2 -92.6(6) . . . . ?
C14A Si2A N3 C5 76.7(6) . . . . ?
Li1 Si1A C8A C9A 89(2) . . . . ?
Li1 Si1A C8A C10A -151.7(16) . . . . ?
Li1 Si1A C8A C11A -38(2) . . . . ?
Li1 Si1A N1 Li2 -74.6(4) . . . . ?
Li1 Si1A N1 C3 121.6(4) . . . . ?
Li1 Si2A C14A C15A 40.6(16) . . . . ?
Li1 Si2A C14A C16A 162.0(11) . . . . ?
Li1 Si2A C14A C17A -72.8(17) . . . . ?
Li1 Si2A N3 Li2 77.7(4) . . . . ?
Li1 Si2A N3 C5 -113.0(4) . . . . ?
Li1 N1 C3 C2 -43.3(4) . . . . ?
Li1 N3 C5 C4 97.7(4) . . . . ?
Li1 O1 C18 C19 -168.7(6) . . . . ?
Li1 O1 C21 C20 177.1(5) . . . . ?
Li2 Si1 N1 Li1 86.7(3) . . . . ?
Li2 Si1 N1 C3 -120.7(3) . . . . ?
Li2 N1 C3 C2 35.0(4) . . . . ?
Li2 N2 C1 C1 -56.5(5) . . . 2_655 ?
Li2 N2 C2 C3 35.7(3) . . . . ?
Li2 N2 C4 C5 43.5(4) . . . . ?
Li2 N3 C5 C4 21.3(5) . . . . ?
Li2 O2 C22 C23 151.9(6) . . . . ?
Li2 O2 C25 C24 -144.0(4) . . . . ?
Li2 C2 C3 N1 -25.3(3) . . . . ?
Li2 C4 C5 N3 -15.5(3) . . . . ?
N1 Si1A C8A C9A 75.1(17) . . . . ?
N1 Si1A C8A C10A -165.7(16) . . . . ?
N1 Si1A C8A C11A -51.9(14) . . . . ?
N2 C2 C3 N1 -52.0(4) . . . . ?
N2 C4 C5 N3 -47.5(5) . . . . ?
N3 Si2A C14A C15A 52.7(11) . . . . ?
N3 Si2A C14A C16A 174.2(13) . . . . ?
N3 Si2A C14A C17A -60.7(14) . . . . ?
O1 C18 C19 C20 -14.8(12) . . . . ?
O2 C22 C23 C24 -0.4(11) . . . . ?
C1 N2 C2 Li2 -132.8(3) . . . . ?
C1 N2 C2 C3 -97.1(3) . . . . ?
C1 N2 C4 Li2 128.7(3) . . . . ?
C1 N2 C4 C5 172.2(3) . . . . ?
C2 N2 C1 C1 64.8(4) . . . 2_655 ?
C2 N2 C4 Li2 -106.2(3) . . . . ?
C2 N2 C4 C5 -62.6(4) . . . . ?
C4 N2 C1 C1 -170.6(4) . . . 2_655 ?
C4 N2 C2 Li2 105.1(3) . . . . ?
C4 N2 C2 C3 140.8(3) . . . . ?
C18 O1 C21 C20 -2.5(8) . . . . ?
C18 C19 C20 C21 13.2(12) . . . . ?
C19 C20 C21 O1 -6.4(9) . . . . ?
C21 O1 C18 C19 10.9(11) . . . . ?
C22 O2 C25 C24 26.0(7) . . . . ?
C22 C23 C24 C25 16.2(9) . . . . ?
C23 C24 C25 O2 -26.4(7) . . . . ?
C25 O2 C22 C23 -16.7(10) . . . . ?
