#------------------------------------------------------------------------------
#$Date: 2024-05-18 04:52:03 +0300 (Sat, 18 May 2024) $
#$Revision: 291952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023132
loop_
_publ_author_name
'Carneiro Neto, Jos\'e Severiano'
'Iwaya, Eduardo Mariano'
'Santana, Francielli Sousa'
'Soares, Ja\'isa Fernandes'
_publ_section_title
;
Crystal structure of a three-coordinate lithium complex with monodentate
phenyloxazoline and hexamethyldisilylamide ligands
;
_journal_coeditor_code EJ2003
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024004237
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Li (C6 H18 N Si2) (C11 H13 N O)2]'
_chemical_formula_moiety 'C28 H44 Li N3 O2 Si2'
_chemical_formula_structural '[Li(N(Si(CH3)3)2)(NC7H5OC4H8)2]'
_chemical_formula_sum 'C28 H44 Li N3 O2 Si2'
_chemical_formula_weight 517.78
_chemical_name_systematic
Bis(4,4-dimethyl-2-phenyl-2-oxazoline-\kN)(hexamethyldisilylamido-\kN)lithium
_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 difmap
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 116.243(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.612(2)
_cell_length_b 12.7649(17)
_cell_length_c 17.180(4)
_cell_measurement_reflns_used 9967
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 27.66
_cell_measurement_theta_min 2.85
_cell_volume 3070.8(9)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 and SAINT (Bruker, 2015)
;
_computing_data_reduction
;
APEX3 and SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999, v. 4.6.4)
and Mercury (Macrae et al., 2020, v. 2023.3.1)
;
_computing_publication_material
;
WINGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2008 (Sheldrick 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0781
_diffrn_reflns_av_unetI/netI 0.0294
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 44358
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.499
_diffrn_reflns_theta_min 2.848
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 0.143
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.7088
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.120
_exptl_crystal_description parallelepiped
_exptl_crystal_F_000 1120
_exptl_crystal_size_max 0.497
_exptl_crystal_size_mid 0.436
_exptl_crystal_size_min 0.284
_refine_diff_density_max 0.294
_refine_diff_density_min -0.235
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.039
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 252
_refine_ls_number_reflns 3522
_refine_ls_number_restraints 7
_refine_ls_restrained_S_all 1.039
_refine_ls_R_factor_all 0.0492
_refine_ls_R_factor_gt 0.0352
_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/[\s^2^(Fo^2^)+(0.0461P)^2^+1.6645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0865
_refine_ls_wR_factor_ref 0.0915
_reflns_number_gt 2888
_reflns_number_total 3522
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ej2003.cif
_cod_data_source_block I
_cod_original_cell_volume 3070.9(9)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2023132
_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_hkl_file
;
4 0 -4 763.72 38.77
4 0 -4 811.24 38.89
4 0 -4 777.24 38.77
-4 0 4 774.96 38.76
-4 0 4 827.92 38.90
-4 0 4 777.97 38.76
6 0 -6 1.15 0.53
6 0 -6 1.15 0.52
-6 0 6 1.17 0.48
-6 0 6 1.01 0.53
8 0 -8 54.56 3.13
8 0 -8 55.00 3.09
8 0 -8 55.16 3.48
-8 0 8 51.96 3.42
-8 0 8 54.39 3.04
-8 0 8 59.38 3.10
10 0 -10 109.32 6.36
10 0 -10 102.94 5.96
10 0 -10 113.82 6.01
-10 0 10 117.12 5.95
-10 0 10 121.19 5.94
12 0 -12 1.20 1.04
12 0 -12 0.09 0.91
12 0 -12 1.14 1.58
-12 0 12 0.57 0.90
-12 0 12 1.33 0.86
-12 0 12 -1.48 1.24
14 0 -14 2.31 1.29
14 0 -14 1.59 1.94
14 0 -14 3.15 1.27
-14 0 14 4.71 1.21
-14 0 14 3.95 1.15
-14 0 14 5.29 1.57
16 0 -16 3.15 1.56
16 0 -16 4.34 1.57
-16 0 16 3.55 1.79
-16 0 16 2.62 1.38
-16 0 16 2.56 0.78
18 0 -18 16.35 2.23
18 0 -18 11.80 2.24
18 0 -18 13.76 2.74
-18 0 18 11.51 1.81
-18 0 18 11.58 1.95
-18 0 18 16.21 2.87
-17 1 17 1.06 1.59
-17 1 17 -0.89 0.80
-17 1 17 2.23 1.85
-17 1 17 0.44 1.48
17 -1 -17 0.68 1.72
17 -1 -17 -3.77 1.55
-15 1 15 -0.25 1.18
-15 1 15 0.35 1.47
15 -1 -15 0.78 1.34
15 -1 -15 1.84 1.40
-13 1 13 12.09 1.46
-13 1 13 13.71 1.80
-13 1 13 14.92 1.57
13 -1 -13 12.11 2.10
13 -1 -13 10.25 1.55
13 -1 -13 18.16 2.08
-11 1 11 0.17 0.81
-11 1 11 -0.93 0.87
11 -1 -11 -0.31 0.85
11 -1 -11 1.61 1.38
11 -1 -11 0.13 0.89
-9 1 9 236.68 12.12
-9 1 9 241.84 12.11
9 -1 -9 236.77 12.33
9 -1 -9 236.24 12.15
9 -1 -9 249.83 12.16
-7 1 7 19.03 1.38
-7 1 7 17.79 1.42
7 -1 -7 16.40 1.38
7 -1 -7 14.38 1.71
7 -1 -7 18.43 1.42
-5 1 5 67.71 3.68
-5 1 5 67.57 3.57
-5 1 5 62.87 3.56
5 -1 -5 70.53 3.69
5 -1 -5 67.44 3.59
5 -1 -5 71.52 3.60
-3 1 3 10.23 0.88
-3 1 3 11.12 0.90
-3 1 3 9.93 0.62
3 -1 -3 10.95 0.94
3 -1 -3 9.28 0.93
3 -1 -3 9.06 0.93
3 1 -3 10.50 1.32
3 1 -3 9.29 0.78
3 1 -3 9.41 0.79
-3 -1 3 11.71 0.72
-3 -1 3 9.24 0.76
-3 -1 3 9.09 0.74
-3 -1 3 8.34 1.30
5 1 -5 78.31 4.11
5 1 -5 70.10 3.77
5 1 -5 67.33 3.75
-5 -1 5 69.66 3.73
-5 -1 5 69.45 3.74
-5 -1 5 83.08 4.14
7 1 -7 17.22 1.31
7 1 -7 16.79 2.01
7 1 -7 15.00 1.32
-7 -1 7 15.99 1.26
-7 -1 7 17.50 1.23
-7 -1 7 15.94 1.82
9 1 -9 245.69 12.50
9 1 -9 233.50 12.11
9 1 -9 246.13 12.13
-9 -1 9 243.23 12.05
-9 -1 9 234.31 12.48
-9 -1 9 239.10 12.06
11 1 -11 -0.26 0.87
11 1 -11 0.66 0.88
11 1 -11 -2.68 1.41
-11 -1 11 -0.75 0.72
-11 -1 11 0.39 1.20
-11 -1 11 0.23 0.70
-11 -1 11 -0.20 0.54
13 1 -13 11.66 1.49
13 1 -13 10.83 2.21
13 1 -13 10.26 1.44
-13 -1 13 10.63 1.25
-13 -1 13 12.29 1.86
-13 -1 13 11.86 1.22
-13 -1 13 11.70 1.31
15 1 -15 1.50 1.35
15 1 -15 -4.24 1.84
15 1 -15 -1.39 1.20
-15 -1 15 -1.16 1.50
-15 -1 15 -1.52 1.07
-15 -1 15 -0.35 0.99
-15 -1 15 0.29 0.61
17 1 -17 -0.63 2.07
17 1 -17 -1.82 1.59
17 1 -17 0.41 1.65
-17 -1 17 2.52 2.18
-17 -1 17 -1.07 1.31
-18 2 18 12.91 2.66
-16 2 16 -0.60 1.38
-16 2 16 -0.02 1.64
-16 2 16 1.92 1.43
16 -2 -16 4.48 1.72
16 -2 -16 2.19 1.56
-14 2 14 24.17 2.78
-14 2 14 34.17 2.58
14 -2 -14 27.31 2.64
14 -2 -14 25.09 2.50
-12 2 12 7.43 1.26
-12 2 12 7.46 1.20
12 -2 -12 9.01 1.39
12 -2 -12 6.57 1.27
12 -2 -12 9.84 1.69
-10 2 10 32.00 2.25
-10 2 10 33.28 2.27
10 -2 -10 31.73 2.31
10 -2 -10 33.42 2.29
10 -2 -10 33.37 2.56
-8 2 8 2.94 0.75
-8 2 8 2.88 0.79
8 -2 -8 2.66 0.76
8 -2 -8 2.51 0.91
8 -2 -8 3.02 0.77
-6 2 6 42.75 2.45
-6 2 6 40.06 2.41
6 -2 -6 40.67 2.46
6 -2 -6 51.10 2.52
6 -2 -6 39.52 2.52
-4 2 4 481.18 24.51
-4 2 4 506.12 24.43
-4 2 4 502.57 24.52
4 -2 -4 508.94 24.52
4 -2 -4 501.42 24.48
4 -2 -4 481.85 24.51
-2 2 2 197.64 9.61
-2 2 2 196.55 9.61
2 -2 -2 186.24 9.60
2 -2 -2 194.52 9.61
0 2 0 583.08 30.17
0 -2 0 634.13 30.18
0 -2 0 625.75 30.19
2 2 -2 194.80 9.70
2 2 -2 185.68 9.70
2 2 -2 188.06 9.77
2 2 -2 205.19 9.93
2 2 -2 197.72 9.84
-2 -2 2 180.00 9.83
-2 -2 2 202.06 9.95
-2 -2 2 212.76 9.98
-2 -2 2 210.76 9.79
-2 -2 2 194.90 9.83
4 2 -4 476.36 24.28
4 2 -4 509.56 24.56
4 2 -4 478.75 24.43
4 2 -4 470.24 24.29
4 2 -4 508.22 24.30
-4 -2 4 480.21 24.27
-4 -2 4 534.86 24.58
-4 -2 4 495.75 24.27
-4 -2 4 490.63 24.29
6 2 -6 36.18 3.02
6 2 -6 43.10 2.44
6 2 -6 44.17 2.47
-6 -2 6 45.15 2.40
-6 -2 6 51.69 3.08
-6 -2 6 44.64 2.40
-6 -2 6 47.30 2.39
8 2 -8 1.81 0.62
8 2 -8 2.74 0.67
8 2 -8 0.95 1.19
-8 -2 8 2.12 0.47
-8 -2 8 2.17 1.24
-8 -2 8 1.39 0.50
-8 -2 8 2.49 0.98
-8 -2 8 2.26 0.56
10 2 -10 32.45 2.28
10 2 -10 33.58 3.15
10 2 -10 33.98 1.79
10 2 -10 32.21 2.22
-10 -2 10 34.97 2.12
-10 -2 10 34.75 1.97
-10 -2 10 30.27 2.65
-10 -2 10 34.35 2.94
-10 -2 10 35.01 2.09
12 2 -12 6.01 1.22
12 2 -12 7.37 1.20
12 2 -12 6.10 1.94
-12 -2 12 6.54 0.76
-12 -2 12 7.39 1.02
-12 -2 12 6.33 0.93
-12 -2 12 7.18 1.52
14 2 -14 21.60 2.85
14 2 -14 35.91 2.64
14 2 -14 25.45 3.47
14 2 -14 34.61 2.64
-14 -2 14 32.10 3.08
-14 -2 14 26.07 2.19
-14 -2 14 31.11 2.29
16 2 -16 1.07 1.47
16 2 -16 -3.11 2.52
16 2 -16 3.69 1.50
16 2 -16 3.42 2.02
-16 -2 16 1.49 1.06
-16 -2 16 0.22 1.87
-16 -2 16 1.59 1.16
18 2 -18 21.11 3.18
-18 -2 18 12.28 2.84
-17 3 17 3.47 1.76
-17 3 17 0.85 1.85
-17 3 17 2.51 1.79
17 -3 -17 4.98 1.92
17 -3 -17 2.69 1.89
-15 3 15 -0.70 1.46
-15 3 15 0.47 1.24
-15 3 15 -0.89 1.35
15 -3 -15 0.91 1.40
15 -3 -15 1.76 1.52
-13 3 13 6.97 1.40
-13 3 13 6.60 1.24
13 -3 -13 8.85 1.50
-11 3 11 7.30 1.14
-11 3 11 7.07 1.20
11 -3 -11 7.37 1.36
11 -3 -11 8.82 1.28
11 -3 -11 6.01 1.18
-9 3 9 30.22 2.14
-9 3 9 30.43 2.19
9 -3 -9 31.40 2.20
9 -3 -9 30.45 2.11
9 -3 -9 29.35 2.12
-7 3 7 120.76 6.14
-7 3 7 118.05 6.16
-7 3 7 118.50 5.92
7 -3 -7 120.19 6.16
7 -3 -7 111.96 6.09
7 -3 -7 120.87 6.15
-5 3 5 0.04 0.56
-5 3 5 0.79 0.53
-5 3 5 0.50 0.35
5 -3 -5 0.60 0.52
5 -3 -5 0.99 0.55
5 -3 -5 0.03 0.43
-3 3 3 105.68 5.45
-3 3 3 114.56 5.47
3 -3 -3 105.05 5.44
3 -3 -3 104.98 5.44
-1 3 1 48.95 2.56
-1 3 1 47.57 2.55
1 -3 -1 51.80 2.65
1 -3 -1 48.77 2.53
1 -3 -1 48.98 2.53
1 3 -1 46.30 2.67
1 3 -1 48.86 2.50
1 3 -1 51.37 2.67
1 3 -1 52.87 2.75
1 3 -1 50.33 2.86
-1 -3 1 51.36 2.89
-1 -3 1 51.28 2.67
-1 -3 1 51.44 2.74
-1 -3 1 44.33 2.74
3 3 -3 108.29 5.26
3 3 -3 103.12 5.38
3 3 -3 103.27 5.36
3 3 -3 102.65 5.63
3 3 -3 112.71 5.50
3 3 -3 99.86 5.26
-3 -3 3 105.00 5.61
-3 -3 3 110.25 5.70
-3 -3 3 111.40 5.39
-3 -3 3 101.72 5.43
-3 -3 3 105.90 5.49
5 3 -5 -0.96 0.99
5 3 -5 0.34 0.39
5 3 -5 0.21 0.37
5 3 -5 0.87 0.37
-5 -3 5 1.55 1.30
-5 -3 5 -0.59 0.98
-5 -3 5 -0.06 0.71
-5 -3 5 1.20 0.26
-5 -3 5 0.88 0.28
7 3 -7 111.24 6.46
7 3 -7 117.46 6.23
7 3 -7 114.23 5.96
7 3 -7 121.34 5.97
-7 -3 7 122.57 6.22
-7 -3 7 115.11 5.88
-7 -3 7 114.11 5.88
-7 -3 7 117.17 6.47
9 3 -9 25.28 1.89
9 3 -9 29.52 2.91
9 3 -9 25.08 2.28
9 3 -9 30.32 1.94
-9 -3 9 36.25 2.81
-9 -3 9 28.29 1.75
-9 -3 9 28.15 1.74
-9 -3 9 29.12 2.29
11 3 -11 5.80 1.09
11 3 -11 7.78 0.84
11 3 -11 10.78 2.17
11 3 -11 7.11 1.10
11 3 -11 9.76 1.70
-11 -3 11 8.76 0.93
-11 -3 11 8.95 0.93
-11 -3 11 9.01 1.55
-11 -3 11 12.42 2.11
13 3 -13 4.78 1.64
13 3 -13 6.80 1.25
13 3 -13 6.30 2.15
13 3 -13 4.65 1.26
-13 -3 13 7.81 0.97
-13 -3 13 5.23 1.63
-13 -3 13 5.66 0.95
15 3 -15 -2.65 1.24
15 3 -15 -1.48 1.17
15 3 -15 0.10 2.53
15 3 -15 0.20 1.75
-15 -3 15 0.39 1.76
-15 -3 15 -0.44 0.84
-15 -3 15 -0.81 0.90
-15 -3 15 -4.04 3.36
17 3 -17 8.99 2.44
17 3 -17 2.40 1.70
17 3 -17 3.79 1.72
-17 -3 17 3.43 1.10
-17 -3 17 4.63 2.55
-17 -3 17 3.73 1.18
-17 -3 17 -2.72 4.46
-17 -3 17 8.92 2.52
-16 4 16 2.24 1.78
-16 4 16 4.17 1.63
-16 4 16 1.62 1.58
16 -4 -16 3.66 1.69
16 -4 -16 -1.39 1.63
-14 4 14 98.99 5.87
-14 4 14 95.85 5.77
-14 4 14 105.64 5.88
14 -4 -14 94.53 5.90
14 -4 -14 110.82 5.94
-12 4 12 0.04 1.04
-12 4 12 0.91 1.00
12 -4 -12 1.64 1.10
-10 4 10 104.15 5.81
-10 4 10 107.59 5.77
10 -4 -10 103.65 5.77
10 -4 -10 108.98 5.70
10 -4 -10 108.26 5.78
-8 4 8 58.76 3.10
-8 4 8 47.95 2.99
-8 4 8 49.02 2.69
8 -4 -8 55.14 3.02
8 -4 -8 48.17 2.97
8 -4 -8 48.34 2.84
-6 4 6 6.34 0.84
-6 4 6 6.43 0.88
6 -4 -6 5.77 0.87
6 -4 -6 6.19 0.85
-4 4 4 1.30 0.53
-4 4 4 0.94 0.50
4 -4 -4 1.54 0.52
-2 4 2 41.35 2.23
-2 4 2 41.43 2.24
2 -4 -2 41.13 2.20
2 -4 -2 42.03 2.17
2 -4 -2 39.57 2.20
0 4 0 111.65 5.52
0 4 0 108.15 5.46
0 4 0 109.89 5.46
0 4 0 104.33 5.58
0 -4 0 105.00 5.41
0 -4 0 107.28 5.41
0 -4 0 114.45 5.61
0 -4 0 115.89 5.65
0 -4 0 109.17 5.64
2 4 -2 36.96 2.43
2 4 -2 39.53 2.01
2 4 -2 40.43 2.26
2 4 -2 37.84 2.35
2 4 -2 38.24 2.20
2 4 -2 38.72 2.23
2 4 -2 36.19 2.38
2 4 -2 42.04 2.59
2 4 -2 39.23 2.01
-2 -4 2 41.19 2.27
-2 -4 2 41.31 2.54
-2 -4 2 41.24 2.55
-2 -4 2 40.69 2.34
-2 -4 2 38.25 2.35
4 4 -4 2.07 0.34
4 4 -4 1.07 0.71
4 4 -4 0.67 0.75
4 4 -4 1.87 0.56
4 4 -4 1.77 0.33
-4 -4 4 1.02 1.05
-4 -4 4 2.01 1.17
-4 -4 4 2.44 0.62
6 4 -6 5.23 1.09
6 4 -6 4.46 0.58
6 4 -6 4.78 1.55
6 4 -6 4.24 0.65
6 4 -6 3.84 0.56
-6 -4 6 3.19 1.46
-6 -4 6 5.67 0.44
-6 -4 6 4.34 1.03
-6 -4 6 4.41 0.44
-6 -4 6 7.05 1.78
8 4 -8 48.76 2.71
8 4 -8 52.13 2.73
8 4 -8 44.39 3.15
8 4 -8 47.55 3.47
-8 -4 8 47.12 3.14
-8 -4 8 48.12 3.58
-8 -4 8 48.87 2.98
-8 -4 8 45.47 3.83
-8 -4 8 49.74 2.53
-8 -4 8 46.48 2.53
10 4 -10 110.47 5.73
10 4 -10 109.17 6.56
10 4 -10 109.78 5.75
-10 -4 10 107.80 6.98
-10 -4 10 123.55 6.19
-10 -4 10 104.11 5.52
-10 -4 10 104.84 5.53
-10 -4 10 106.21 6.51
-10 -4 10 103.40 6.01
12 4 -12 -0.02 0.89
12 4 -12 -1.32 1.41
12 4 -12 0.29 0.51
12 4 -12 1.86 0.97
12 4 -12 1.12 1.96
-12 -4 12 0.36 0.57
-12 -4 12 -1.19 0.59
-12 -4 12 0.33 1.39
-12 -4 12 3.82 1.99
-12 -4 12 0.01 1.36
-12 -4 12 2.81 2.79
14 4 -14 105.46 5.61
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-6 0 -16 66.14 4.55
6 0 16 60.67 4.03
-13 1 -9 3.60 1.97
-13 1 -9 3.52 1.78
-13 1 -9 4.36 2.19
-13 1 -9 2.40 1.21
13 -1 9 1.33 1.63
13 -1 9 0.91 1.71
13 -1 9 2.41 2.11
13 -1 9 3.66 1.17
-11 1 -11 13.92 2.19
11 -1 11 14.78 1.49
11 -1 11 11.75 2.39
11 -1 11 15.72 1.91
11 -1 11 13.78 1.88
-9 1 -13 12.73 3.51
-9 1 -13 5.72 1.79
-9 1 -13 5.02 1.84
9 -1 13 7.54 1.55
9 -1 13 5.61 2.28
-7 1 -15 2.33 1.75
-7 1 -15 4.91 1.85
-7 1 -15 11.67 3.36
7 -1 15 1.19 1.23
7 -1 15 1.73 2.37
7 -1 15 2.37 1.22
-5 1 -17 6.37 1.93
-5 1 -17 8.74 2.07
-5 1 -17 7.16 3.50
5 -1 17 7.14 1.22
5 -1 17 5.05 2.30
5 -1 17 6.47 2.50
5 -1 17 7.60 1.27
-12 2 -10 13.34 2.43
-12 2 -10 14.57 2.28
-12 2 -10 12.54 2.28
12 -2 10 14.18 1.81
12 -2 10 14.72 1.57
12 -2 10 14.43 2.51
12 -2 10 14.39 1.93
12 -2 10 17.93 2.63
-10 2 -12 4.62 3.47
-10 2 -12 8.14 1.89
-10 2 -12 3.50 1.81
10 -2 12 4.92 1.67
10 -2 12 3.20 1.34
10 -2 12 -0.78 2.04
10 -2 12 2.49 2.17
-8 2 -14 11.63 2.19
-8 2 -14 17.30 4.17
-8 2 -14 13.03 2.14
8 -2 14 12.14 2.60
8 -2 14 11.95 2.61
8 -2 14 14.62 1.58
8 -2 14 18.69 2.03
-6 2 -16 0.83 1.77
-6 2 -16 3.00 3.40
-6 2 -16 -1.89 1.63
6 -2 16 1.67 2.26
6 -2 16 -0.42 0.94
6 -2 16 1.69 0.85
6 -2 16 3.02 2.24
-11 3 -11 0.85 1.82
-11 3 -11 7.11 1.89
-11 3 -11 1.51 2.05
11 -3 11 2.17 1.10
11 -3 11 0.93 1.20
11 -3 11 1.47 1.89
11 -3 11 2.96 2.30
11 -3 11 1.69 1.21
-9 3 -13 11.87 3.86
-9 3 -13 11.25 2.05
-9 3 -13 12.41 2.03
-9 3 -13 8.02 2.59
9 -3 13 10.44 1.28
9 -3 13 10.28 2.66
9 -3 13 11.62 1.33
9 -3 13 7.47 2.32
-7 3 -15 12.70 3.88
-7 3 -15 10.80 1.99
-7 3 -15 5.23 1.92
7 -3 15 9.39 1.04
7 -3 15 9.51 2.19
7 -3 15 1.29 2.37
7 -3 15 10.93 1.16
-10 4 -12 11.08 3.87
-10 4 -12 2.70 1.75
-10 4 -12 0.60 2.21
10 -4 12 3.62 0.92
10 -4 12 2.97 2.38
-8 4 -14 14.61 3.06
8 -4 14 19.98 2.94
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 12964
_shelx_res_file
;
TITL mo_10set21a_JC1_186ca in C2/c
shelx.res
created by SHELXL-2018/3 at 15:02:10 on 04-Mar-2024
CELL 0.71073 15.6124 12.7649 17.1797 90.000 116.243 90.000
ZERR 8.00 0.0024 0.0017 0.0035 0.000 0.005 0.000
LATT 7
SYMM - X, Y, 1/2 - Z
SFAC C H LI N O SI
UNIT 112 176 4 12 8 8
MERG 2
OMIT 0.00 55.00
OMIT 0 0 2
OMIT -2 2 6
OMIT 0 6 2
DFIX 0.950 0.020 C1 H1A
DFIX 0.950 0.020 C6 H6A
DFIX 0.950 0.020 C6 H6B
DFIX 0.950 0.020 C7 H7B
DFIX 0.950 0.020 C11 H11
DFIX 0.950 0.020 C15 H15
DFIX 0.950 0.020 C14 H14
MPLA 5 N2 C4 C7 O8 C9
FREE SI LI
FMAP 2
PLAN 20
ACTA
BOND $H
CONF
L.S. 10
TEMP -173.15
WGHT 0.046100 1.664500
FVAR 0.14744
LI 3 0.500000 0.452375 0.250000 10.50000 0.01694 0.01934 =
0.01972 0.00000 0.00327 0.00000
SI 6 0.570498 0.242463 0.212031 11.00000 0.01801 0.01873 =
0.01628 -0.00047 0.00498 0.00254
N1 4 0.500000 0.300275 0.250000 10.50000 0.01875 0.01686 =
0.01714 0.00000 0.00614 0.00000
N2 4 0.379954 0.540705 0.163852 11.00000 0.01580 0.02108 =
0.01619 0.00247 0.00282 -0.00055
O8 5 0.284900 0.677525 0.094336 11.00000 0.02832 0.03001 =
0.01900 0.00558 0.00348 0.01245
C1 1 0.505258 0.152883 0.116382 11.00000 0.03222 0.02608 =
0.02210 -0.00476 0.00792 0.00300
C2 1 0.669914 0.158622 0.292663 11.00000 0.02603 0.02961 =
0.03020 0.00166 0.00401 0.00920
C3 1 0.629475 0.342860 0.171465 11.00000 0.02429 0.03254 =
0.02844 -0.00008 0.01458 0.00028
C4 1 0.316612 0.501690 0.074056 11.00000 0.02070 0.02360 =
0.01705 0.00298 -0.00069 -0.00130
C5 1 0.373817 0.447807 0.034103 11.00000 0.03798 0.03907 =
0.02424 -0.00973 -0.00069 0.01017
C6 1 0.242479 0.429998 0.080626 11.00000 0.04192 0.05971 =
0.03164 0.01093 -0.00638 -0.03065
C7 1 0.270669 0.603314 0.025890 11.00000 0.03224 0.03140 =
0.01964 0.00330 0.00339 0.00883
C9 1 0.353501 0.634263 0.167904 11.00000 0.01434 0.02381 =
0.01830 0.00611 0.00573 0.00299
C10 1 0.389160 0.703705 0.243995 11.00000 0.01675 0.02340 =
0.02078 0.00284 0.00965 0.00432
C11 1 0.382589 0.812221 0.232587 11.00000 0.02706 0.02503 =
0.02464 0.00621 0.01160 0.00716
C12 1 0.418666 0.878067 0.303689 11.00000 0.03884 0.02204 =
0.03454 0.00100 0.01764 0.00562
C13 1 0.461393 0.836967 0.386670 11.00000 0.03514 0.03250 =
0.02766 -0.00654 0.01590 0.00268
C14 1 0.466644 0.728874 0.398807 11.00000 0.03221 0.03356 =
0.02040 0.00238 0.01370 0.00696
C15 1 0.430345 0.662441 0.327822 11.00000 0.02344 0.02403 =
0.02193 0.00451 0.01162 0.00615
H1A 2 0.456393 0.190148 0.068089 11.00000 0.04025
H1B 2 0.549744 0.122294 0.095227 11.00000 0.04859
H1C 2 0.475040 0.093157 0.131247 11.00000 0.04130
H2A 2 0.646673 0.098871 0.314689 11.00000 0.04635
H2B 2 0.713372 0.198494 0.341032 11.00000 0.06438
H2C 2 0.705203 0.123336 0.266603 11.00000 0.05353
H3A 2 0.670567 0.308296 0.148918 11.00000 0.05089
H3B 2 0.582624 0.387325 0.123219 11.00000 0.04764
H3C 2 0.670229 0.394312 0.217579 11.00000 0.05153
H5A 2 0.423971 0.494831 0.033430 11.00000 0.04915
H5B 2 0.331405 0.428653 -0.025360 11.00000 0.05429
H5C 2 0.404990 0.385475 0.068215 11.00000 0.05764
H6A 2 0.202045 0.403990 0.022331 11.00000 0.06444
H6B 2 0.273626 0.369572 0.112190 11.00000 0.05976
H6C 2 0.204248 0.464976 0.110304 11.00000 0.10082
H7A 2 0.302117 0.631933 -0.011267 11.00000 0.04150
H7B 2 0.203311 0.596955 -0.009036 11.00000 0.04145
H11 2 0.355186 0.839876 0.175738 11.00000 0.03258
H12 2 0.413130 0.951730 0.295438 11.00000 0.03779
H13 2 0.489109 0.882143 0.436920 11.00000 0.03999
H14 2 0.494924 0.700375 0.456643 11.00000 0.02993
H15 2 0.432078 0.588583 0.336009 11.00000 0.02570
HKLF 4
REM mo_10set21a_JC1_186ca in C2/c
REM wR2 = 0.0915, GooF = S = 1.039, Restrained GooF = 1.039 for all data
REM R1 = 0.0352 for 2888 Fo > 4sig(Fo) and 0.0492 for all 3522 data
REM 252 parameters refined using 7 restraints
END
WGHT 0.0461 1.6647
REM Highest difference peak 0.294, deepest hole -0.235, 1-sigma level 0.043
Q1 1 0.6034 0.2978 0.1938 11.00000 0.05 0.29
Q2 1 0.3750 0.6691 0.2098 11.00000 0.05 0.27
Q3 1 0.6304 0.1966 0.2603 11.00000 0.05 0.26
Q4 1 0.4119 0.6843 0.2834 11.00000 0.05 0.26
Q5 1 0.3735 0.7549 0.2365 11.00000 0.05 0.25
Q6 1 0.2967 0.5482 0.0450 11.00000 0.05 0.24
Q7 1 0.2741 0.3755 0.0724 11.00000 0.05 0.23
Q8 1 0.5372 0.1879 0.1642 11.00000 0.05 0.22
Q9 1 0.3568 0.5178 0.1256 11.00000 0.05 0.21
Q10 1 0.4120 0.5038 0.2009 11.00000 0.05 0.21
Q11 1 0.3887 0.8352 0.2743 11.00000 0.05 0.20
Q12 1 0.4559 0.8495 0.3385 11.00000 0.05 0.19
Q13 1 0.5000 0.3516 0.2500 10.50000 0.05 0.19
Q14 1 0.4435 0.7855 0.3869 11.00000 0.05 0.18
Q15 1 0.5239 0.2599 0.2389 11.00000 0.05 0.18
Q16 1 0.3532 0.5741 0.1685 11.00000 0.05 0.18
Q17 1 0.2836 0.4713 0.0785 11.00000 0.05 0.17
Q18 1 0.4412 0.6973 0.3596 11.00000 0.05 0.16
Q19 1 0.3477 0.4727 0.0559 11.00000 0.05 0.16
Q20 1 0.6816 0.1559 0.3557 11.00000 0.05 0.15
;
_shelx_res_checksum 9287
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li 0.500000 0.4524(2) 0.250000 0.0204(6) Uani d 1 . .
Si Si 0.57050(2) 0.24246(3) 0.21203(2) 0.01863(10) Uani d 1 . .
N N1 0.500000 0.30027(11) 0.250000 0.0182(3) Uani d 1 . .
N N2 0.37995(7) 0.54071(8) 0.16385(7) 0.0192(2) Uani d 1 . .
O O8 0.28490(7) 0.67752(8) 0.09434(6) 0.0283(2) Uani d 1 . .
C C1 0.50526(11) 0.15288(11) 0.11638(9) 0.0283(3) Uani d 1 . .
C C2 0.66991(11) 0.15862(12) 0.29266(10) 0.0317(3) Uani d 1 . .
C C3 0.62947(10) 0.34286(12) 0.17146(10) 0.0274(3) Uani d 1 . .
C C4 0.31661(9) 0.50169(10) 0.07406(8) 0.0238(3) Uani d 1 . .
C C5 0.37382(13) 0.44781(14) 0.03410(10) 0.0391(4) Uani d 1 . .
C C6 0.24248(14) 0.43000(18) 0.08063(12) 0.0527(6) Uani d 1 . .
C C7 0.27067(11) 0.60331(12) 0.02589(9) 0.0307(3) Uani d 1 . .
C C9 0.35350(8) 0.63426(10) 0.16790(8) 0.0194(3) Uani d 1 . .
C C10 0.38916(9) 0.70370(10) 0.24400(8) 0.0198(3) Uani d 1 . .
C C11 0.38259(10) 0.81222(10) 0.23259(9) 0.0255(3) Uani d 1 . .
C C12 0.41867(11) 0.87807(11) 0.30369(10) 0.0313(3) Uani d 1 . .
C C13 0.46139(11) 0.83697(12) 0.38667(10) 0.0310(3) Uani d 1 . .
C C14 0.46664(10) 0.72887(11) 0.39881(9) 0.0280(3) Uani d 1 . .
C C15 0.43035(9) 0.66244(11) 0.32782(8) 0.0226(3) Uani d 1 . .
H H1A 0.4564(12) 0.1901(13) 0.0681(10) 0.040(5) Uiso d 1 . .
H H1B 0.5497(14) 0.1223(15) 0.0952(12) 0.049(5) Uiso d 1 . .
H H1C 0.4750(13) 0.0932(15) 0.1312(12) 0.041(5) Uiso d 1 . .
H H2A 0.6467(14) 0.0989(15) 0.3147(12) 0.046(5) Uiso d 1 . .
H H2B 0.7134(16) 0.1985(18) 0.3410(15) 0.064(6) Uiso d 1 . .
H H2C 0.7052(15) 0.1233(16) 0.2666(13) 0.054(6) Uiso d 1 . .
H H3A 0.6706(14) 0.3083(15) 0.1489(12) 0.051(5) Uiso d 1 . .
H H3B 0.5826(14) 0.3873(15) 0.1232(13) 0.048(5) Uiso d 1 . .
H H3C 0.6702(15) 0.3943(16) 0.2176(13) 0.052(5) Uiso d 1 . .
H H5A 0.4240(14) 0.4948(15) 0.0334(12) 0.049(5) Uiso d 1 . .
H H5B 0.3314(14) 0.4287(16) -0.0254(14) 0.054(6) Uiso d 1 . .
H H5C 0.4050(15) 0.3855(17) 0.0682(14) 0.058(6) Uiso d 1 . .
H H6A 0.2020(15) 0.4040(16) 0.0223(11) 0.064(6) Uiso d 1 . .
H H6B 0.2736(14) 0.3696(14) 0.1122(13) 0.060(6) Uiso d 1 . .
H H6C 0.204(2) 0.465(2) 0.110(2) 0.101(10) Uiso d 1 . .
H H7A 0.3021(13) 0.6319(14) -0.0113(12) 0.041(5) Uiso d 1 . .
H H7B 0.2033(10) 0.5970(14) -0.0090(11) 0.041(5) Uiso d 1 . .
H H11 0.3552(12) 0.8399(12) 0.1757(9) 0.033(4) Uiso d 1 . .
H H12 0.4131(12) 0.9517(14) 0.2954(11) 0.038(5) Uiso d 1 . .
H H13 0.4891(13) 0.8821(14) 0.4369(12) 0.040(5) Uiso d 1 . .
H H14 0.4949(11) 0.7004(12) 0.4566(9) 0.030(4) Uiso d 1 . .
H H15 0.4321(11) 0.5886(10) 0.3360(10) 0.026(4) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Li 0.0169(14) 0.0193(14) 0.0197(14) 0.000 0.0033(11) 0.000
Si 0.01801(18) 0.01873(17) 0.01628(17) 0.00254(12) 0.00498(13) -0.00047(12)
N1 0.0188(7) 0.0169(7) 0.0171(7) 0.000 0.0061(6) 0.000
N2 0.0158(5) 0.0211(5) 0.0162(5) -0.0006(4) 0.0028(4) 0.0025(4)
O8 0.0283(5) 0.0300(5) 0.0190(4) 0.0125(4) 0.0035(4) 0.0056(4)
C1 0.0322(8) 0.0261(7) 0.0221(7) 0.0030(6) 0.0079(6) -0.0048(5)
C2 0.0260(7) 0.0296(7) 0.0302(8) 0.0092(6) 0.0040(6) 0.0017(6)
C3 0.0243(7) 0.0325(7) 0.0284(7) 0.0003(6) 0.0146(6) -0.0001(6)
C4 0.0207(6) 0.0236(6) 0.0170(6) -0.0013(5) -0.0007(5) 0.0030(5)
C5 0.0380(9) 0.0391(9) 0.0242(7) 0.0102(7) -0.0007(7) -0.0097(6)
C6 0.0419(10) 0.0597(12) 0.0316(9) -0.0306(9) -0.0064(8) 0.0109(8)
C7 0.0322(8) 0.0314(7) 0.0196(6) 0.0088(6) 0.0034(6) 0.0033(5)
C9 0.0143(6) 0.0238(6) 0.0183(6) 0.0030(5) 0.0057(5) 0.0061(5)
C10 0.0168(6) 0.0234(6) 0.0208(6) 0.0043(5) 0.0096(5) 0.0028(5)
C11 0.0271(7) 0.0250(7) 0.0246(7) 0.0072(5) 0.0116(6) 0.0062(5)
C12 0.0388(8) 0.0220(7) 0.0345(8) 0.0056(6) 0.0176(7) 0.0010(6)
C13 0.0351(8) 0.0325(7) 0.0277(7) 0.0027(6) 0.0159(6) -0.0065(6)
C14 0.0322(7) 0.0336(7) 0.0204(6) 0.0070(6) 0.0137(6) 0.0024(5)
C15 0.0234(6) 0.0240(6) 0.0219(6) 0.0061(5) 0.0116(5) 0.0045(5)
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Li N2 . . 122.02(7) ?
N1 Li N2 . 2_655 122.02(7) ?
N2 Li N2 . 2_655 115.95(14) ?
N1 Li Si . 2_655 29.36(3) ?
N2 Li Si . 2_655 108.77(5) ?
N2 Li Si 2_655 2_655 127.05(6) ?
N1 Si C3 . . 110.90(7) ?
N1 Si C1 . . 114.23(6) ?
C3 Si C1 . . 104.72(7) ?
N1 Si C2 . . 115.55(6) ?
C3 Si C2 . . 106.22(7) ?
C1 Si C2 . . 104.31(7) ?
Si N1 Si . 2_655 127.83(9) ?
Si N1 Li . . 116.09(4) ?
Si N1 Li 2_655 . 116.09(4) ?
C9 N2 C4 . . 106.52(10) ?
C9 N2 Li . . 131.72(11) ?
C4 N2 Li . . 121.09(9) ?
C9 O8 C7 . . 105.29(10) ?
Si C1 H1A . . 111.5(11) ?
Si C1 H1B . . 111.1(11) ?
H1A C1 H1B . . 107.0(15) ?
Si C1 H1C . . 112.2(10) ?
H1A C1 H1C . . 108.4(15) ?
H1B C1 H1C . . 106.4(15) ?
Si C2 H2A . . 113.3(11) ?
Si C2 H2B . . 111.9(13) ?
H2A C2 H2B . . 108.5(17) ?
Si C2 H2C . . 112.2(12) ?
H2A C2 H2C . . 101.5(16) ?
H2B C2 H2C . . 108.8(18) ?
Si C3 H3A . . 110.5(11) ?
Si C3 H3B . . 113.2(11) ?
H3A C3 H3B . . 106.9(15) ?
Si C3 H3C . . 113.2(11) ?
H3A C3 H3C . . 107.8(16) ?
H3B C3 H3C . . 104.9(15) ?
N2 C4 C5 . . 111.37(11) ?
N2 C4 C6 . . 107.51(12) ?
C5 C4 C6 . . 112.48(16) ?
N2 C4 C7 . . 102.23(10) ?
C5 C4 C7 . . 111.64(12) ?
C6 C4 C7 . . 111.07(14) ?
C4 C5 H5A . . 111.0(11) ?
C4 C5 H5B . . 109.1(12) ?
H5A C5 H5B . . 108.4(16) ?
C4 C5 H5C . . 109.6(12) ?
H5A C5 H5C . . 108.2(16) ?
H5B C5 H5C . . 110.6(16) ?
C4 C6 H6A . . 107.3(13) ?
C4 C6 H6B . . 108.6(13) ?
H6A C6 H6B . . 104.3(17) ?
C4 C6 H6C . . 113.5(16) ?
H6A C6 H6C . . 113(2) ?
H6B C6 H6C . . 109(2) ?
O8 C7 C4 . . 104.34(10) ?
O8 C7 H7A . . 109.1(10) ?
C4 C7 H7A . . 113.4(10) ?
O8 C7 H7B . . 107.2(11) ?
C4 C7 H7B . . 112.9(11) ?
H7A C7 H7B . . 109.6(15) ?
N2 C9 O8 . . 118.04(11) ?
N2 C9 C10 . . 127.49(11) ?
O8 C9 C10 . . 114.47(11) ?
C15 C10 C11 . . 119.42(12) ?
C15 C10 C9 . . 120.72(11) ?
C11 C10 C9 . . 119.86(11) ?
C12 C11 C10 . . 120.24(13) ?
C12 C11 H11 . . 120.5(10) ?
C10 C11 H11 . . 119.2(10) ?
C11 C12 C13 . . 120.21(13) ?
C11 C12 H12 . . 119.8(11) ?
C13 C12 H12 . . 120.0(11) ?
C12 C13 C14 . . 120.00(14) ?
C12 C13 H13 . . 121.0(11) ?
C14 C13 H13 . . 118.9(11) ?
C15 C14 C13 . . 120.07(13) ?
C15 C14 H14 . . 120.0(10) ?
C13 C14 H14 . . 119.9(10) ?
C14 C15 C10 . . 120.03(12) ?
C14 C15 H15 . . 120.2(9) ?
C10 C15 H15 . . 119.8(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li N1 . 1.942(3) ?
Li N2 . 2.1263(18) ?
Li N2 2_655 2.1264(18) ?
Li Si 2_655 3.074(3) ?
Si N1 . 1.6782(7) ?
Si C3 . 1.8824(15) ?
Si C1 . 1.8881(14) ?
Si C2 . 1.8900(14) ?
N2 C9 . 1.2756(16) ?
N2 C4 . 1.5022(16) ?
O8 C9 . 1.3610(15) ?
O8 C7 . 1.4486(17) ?
C1 H1A . 0.968(14) ?
C1 H1B . 1.00(2) ?
C1 H1C . 0.988(19) ?
C2 H2A . 0.99(2) ?
C2 H2B . 0.95(2) ?
C2 H2C . 0.96(2) ?
C3 H3A . 0.99(2) ?
C3 H3B . 1.00(2) ?
C3 H3C . 1.01(2) ?
C4 C5 . 1.511(2) ?
C4 C6 . 1.518(2) ?
C4 C7 . 1.5353(18) ?
C5 H5A . 0.99(2) ?
C5 H5B . 0.97(2) ?
C5 H5C . 0.98(2) ?
C6 H6A . 0.976(15) ?
C6 H6B . 0.945(15) ?
C6 H6C . 1.04(3) ?
C7 H7A . 1.029(19) ?
C7 H7B . 0.956(14) ?
C9 C10 . 1.4700(18) ?
C10 C15 . 1.3950(18) ?
C10 C11 . 1.3964(18) ?
C11 C12 . 1.381(2) ?
C11 H11 . 0.944(13) ?
C12 C13 . 1.383(2) ?
C12 H12 . 0.949(18) ?
C13 C14 . 1.392(2) ?
C13 H13 . 0.967(18) ?
C14 C15 . 1.3843(19) ?
C14 H14 . 0.963(13) ?
C15 H15 . 0.952(13) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 Si N1 Si . . . 2_655 176.77(5) ?
C1 Si N1 Si . . . 2_655 58.73(6) ?
C2 Si N1 Si . . . 2_655 -62.30(6) ?
C3 Si N1 Li . . . . -3.23(5) ?
C1 Si N1 Li . . . . -121.27(6) ?
C2 Si N1 Li . . . . 117.70(6) ?
C9 N2 C4 C5 . . . . 133.79(13) ?
Li N2 C4 C5 . . . . -37.89(15) ?
C9 N2 C4 C6 . . . . -102.56(15) ?
Li N2 C4 C6 . . . . 85.76(15) ?
C9 N2 C4 C7 . . . . 14.45(14) ?
Li N2 C4 C7 . . . . -157.23(10) ?
C9 O8 C7 C4 . . . . 16.31(14) ?
N2 C4 C7 O8 . . . . -18.50(14) ?
C5 C4 C7 O8 . . . . -137.66(13) ?
C6 C4 C7 O8 . . . . 95.91(15) ?
C4 N2 C9 O8 . . . . -4.81(15) ?
Li N2 C9 O8 . . . . 165.63(9) ?
C4 N2 C9 C10 . . . . 175.66(12) ?
Li N2 C9 C10 . . . . -13.9(2) ?
C7 O8 C9 N2 . . . . -7.87(16) ?
C7 O8 C9 C10 . . . . 171.71(11) ?
N2 C9 C10 C15 . . . . -24.5(2) ?
O8 C9 C10 C15 . . . . 155.95(12) ?
N2 C9 C10 C11 . . . . 154.97(13) ?
O8 C9 C10 C11 . . . . -24.56(17) ?
C15 C10 C11 C12 . . . . 1.6(2) ?
C9 C10 C11 C12 . . . . -177.93(13) ?
C10 C11 C12 C13 . . . . -0.1(2) ?
C11 C12 C13 C14 . . . . -1.1(2) ?
C12 C13 C14 C15 . . . . 0.9(2) ?
C13 C14 C15 C10 . . . . 0.5(2) ?
C11 C10 C15 C14 . . . . -1.77(19) ?
C9 C10 C15 C14 . . . . 177.72(12) ?