# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_b1169_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1908867'
loop_
_audit_author_name
_audit_author_address
'Lena Knauer'
;TU Dortmund
Germany
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_audit_creation_date             2019-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H33 Li N2 Si'
_chemical_formula_sum            'C14 H33 Li N2 Si'
_chemical_formula_weight         264.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.4127(3)
_cell_length_b                   12.3217(5)
_cell_length_c                   10.0582(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.694(2)
_cell_angle_gamma                90
_cell_volume                     884.44(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4986
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.038
_cell_measurement_theta_min      2.675
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.747144
_exptl_absorpt_correction_T_min  0.623608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 59338 reflections, Rint = 0.0434
 (44815 with I > 3sig(I), Rint = 0.0391)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.773
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.141
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5139
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.992
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5006
_reflns_number_total             5139
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 2302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.047
_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)+(0.0465P)²+0.1593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5629(19)
 0.4371(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C5(H5), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.01897(6) 0.49758(5) 0.62106(4) 0.01646(11) Uani 1 1 d . . . . .
N1 N 0.2332(2) 0.38746(12) 0.21596(17) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.3046(2) 0.61036(12) 0.26918(16) 0.0155(3) Uani 1 1 d . . . . .
C1 C -0.0683(2) 0.5030(2) 0.43510(17) 0.0196(3) Uani 1 1 d . . . . .
H1A H -0.142684 0.570263 0.409441 0.024 Uiso 1 1 calc R . . . .
H1B H -0.153667 0.440805 0.403822 0.024 Uiso 1 1 calc R . . . .
C2 C 0.1842(3) 0.61422(18) 0.6865(2) 0.0260(4) Uani 1 1 d . . . . .
H2A H 0.126201 0.682097 0.645134 0.039 Uiso 1 1 calc GR . . . .
H2B H 0.301293 0.602440 0.661074 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.210750 0.618687 0.787218 0.039 Uiso 1 1 calc GR . . . .
C3 C -0.1581(3) 0.5030(2) 0.7261(2) 0.0293(4) Uani 1 1 d . . . . .
H3A H -0.227586 0.571524 0.707766 0.044 Uiso 1 1 calc GR . . . .
H3B H -0.092616 0.498281 0.824639 0.044 Uiso 1 1 calc GR . . . .
H3C H -0.245550 0.442101 0.700319 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.1533(3) 0.36773(17) 0.6762(2) 0.0246(4) Uani 1 1 d . . . . .
H4A H 0.175248 0.357956 0.775965 0.037 Uiso 1 1 calc GR . . . .
H4B H 0.273739 0.371495 0.653625 0.037 Uiso 1 1 calc GR . . . .
H4C H 0.080589 0.306283 0.627490 0.037 Uiso 1 1 calc GR . . . .
C5 C 0.3366(2) 0.44750(13) 0.13120(17) 0.0136(3) Uani 1 1 d . . . . .
H5 H 0.240939 0.474613 0.047491 0.016 Uiso 1 1 calc R . . . .
C6 C 0.4350(2) 0.54756(13) 0.20882(17) 0.0135(3) Uani 1 1 d . . . . .
H6 H 0.538609 0.520567 0.287640 0.016 Uiso 1 1 calc R . . . .
C7 C 0.5259(3) 0.61406(16) 0.1149(2) 0.0187(4) Uani 1 1 d . . . . .
H7A H 0.426844 0.642945 0.036052 0.022 Uiso 1 1 calc R . . . .
H7B H 0.593836 0.676466 0.167457 0.022 Uiso 1 1 calc R . . . .
C8 C 0.6623(3) 0.54541(17) 0.0605(2) 0.0227(4) Uani 1 1 d . . . . .
H8A H 0.713201 0.589489 -0.003302 0.027 Uiso 1 1 calc R . . . .
H8B H 0.768296 0.522498 0.138536 0.027 Uiso 1 1 calc R . . . .
C9 C 0.5645(3) 0.44561(17) -0.0150(2) 0.0228(4) Uani 1 1 d . . . . .
H9A H 0.656235 0.400549 -0.045743 0.027 Uiso 1 1 calc R . . . .
H9B H 0.465647 0.468414 -0.097814 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4769(3) 0.37861(16) 0.0797(2) 0.0195(4) Uani 1 1 d . . . . .
H10A H 0.576782 0.352025 0.159704 0.023 Uiso 1 1 calc R . . . .
H10B H 0.411956 0.314801 0.028678 0.023 Uiso 1 1 calc R . . . .
C11 C 0.3556(3) 0.32383(17) 0.3285(2) 0.0247(4) Uani 1 1 d . . . . .
H11A H 0.411384 0.263780 0.289434 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.281774 0.294745 0.387772 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.455279 0.370571 0.383216 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.0881(3) 0.31743(17) 0.1302(2) 0.0247(4) Uani 1 1 d . . . . .
H12A H 0.005650 0.360644 0.056612 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.014370 0.284847 0.187405 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.147064 0.259911 0.089286 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.1635(3) 0.67230(17) 0.1670(2) 0.0237(4) Uani 1 1 d . . . . .
H13A H 0.223329 0.734734 0.136007 0.036 Uiso 1 1 calc GR . . . .
H13B H 0.066314 0.697840 0.208926 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.106640 0.625711 0.087780 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.4063(3) 0.68271(18) 0.3800(2) 0.0263(4) Uani 1 1 d . . . . .
H14A H 0.469855 0.739295 0.341178 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.499224 0.640761 0.448573 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.317715 0.716409 0.424326 0.039 Uiso 1 1 calc GR . . . .
Li1 Li 0.1372(4) 0.4998(4) 0.3310(3) 0.0212(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.8075(17) . ?
Si1 C2 1.887(2) . ?
Si1 C3 1.8958(18) . ?
Si1 C4 1.887(2) . ?
N1 C5 1.488(2) . ?
N1 C11 1.471(3) . ?
N1 C12 1.464(3) . ?
N1 Li1 2.050(4) . ?
N2 C6 1.490(2) . ?
N2 C13 1.466(3) . ?
N2 C14 1.467(3) . ?
N2 Li1 2.049(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 Li1 2.069(3) . ?
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 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C6 1.534(2) . ?
C5 C10 1.537(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.537(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.529(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.531(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
C1 Si1 C2 110.44(10) . . ?
C1 Si1 C3 117.89(9) . . ?
C1 Si1 C4 110.37(10) . . ?
C2 Si1 C3 105.09(12) . . ?
C4 Si1 C2 107.60(10) . . ?
C4 Si1 C3 104.84(11) . . ?
C5 N1 Li1 107.38(15) . . ?
C11 N1 C5 113.57(15) . . ?
C11 N1 Li1 99.30(16) . . ?
C12 N1 C5 111.45(15) . . ?
C12 N1 C11 109.94(16) . . ?
C12 N1 Li1 114.71(15) . . ?
C6 N2 Li1 106.91(15) . . ?
C13 N2 C6 113.76(15) . . ?
C13 N2 C14 109.81(16) . . ?
C13 N2 Li1 100.56(15) . . ?
C14 N2 C6 111.63(15) . . ?
C14 N2 Li1 113.75(15) . . ?
Si1 C1 H1A 108.6 . . ?
Si1 C1 H1B 108.6 . . ?
Si1 C1 Li1 114.64(12) . . ?
H1A C1 H1B 107.6 . . ?
Li1 C1 H1A 108.6 . . ?
Li1 C1 H1B 108.6 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5 106.9 . . ?
N1 C5 C6 110.83(14) . . ?
N1 C5 C10 114.76(14) . . ?
C6 C5 H5 106.9 . . ?
C6 C5 C10 110.07(15) . . ?
C10 C5 H5 106.9 . . ?
N2 C6 C5 110.69(14) . . ?
N2 C6 H6 107.1 . . ?
N2 C6 C7 114.47(15) . . ?
C5 C6 H6 107.1 . . ?
C5 C6 C7 110.06(14) . . ?
C7 C6 H6 107.1 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.57(16) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.74(16) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.51(16) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C9 C10 C5 110.57(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 Li1 C1 135.6(2) . . ?
N2 Li1 N1 86.95(12) . . ?
N2 Li1 C1 136.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5629(19)
2 0.4371(19)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b0373
_database_code_depnum_ccdc_archive 'CCDC 1908869'
loop_
_audit_author_name
_audit_author_address
'Lena Knauer'
;TU Dortmund
Germany
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H61 Li2 N3 Si2), C7 H13 N'
_chemical_formula_sum            'C65 H135 Li4 N7 Si4'
_chemical_formula_weight         1154.91
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   21.750(3)
_cell_length_b                   12.1145(15)
_cell_length_c                   31.140(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.610(4)
_cell_angle_gamma                90
_cell_volume                     7902.4(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.4562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1626 before and 0.0939 after correction. The Ratio of minimum to maximum transmission is 0.6167. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.771
_exptl_crystal_size_mid          0.459
_exptl_crystal_size_min          0.174
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            50164
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8914
_reflns_number_total             11922
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         11922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.036
_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)+(0.0918P)²+17.9710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1988
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C30) = Uanis(N4)
3. Others
 Fixed Sof: N4(0.5) C30(0.5) H30(0.5) H31A(0.5) H31B(0.5) H31C(0.5) H31D(0.5)
 H32A(0.5) H32B(0.5) H32C(0.5) H32D(0.5) H33A(0.5) H33B(0.5) H33C(0.5) H33D(0.5)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C18(H18), C25(H25), C30(H30)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B), C31(H31C,H31D),
 C32(H32A,H32B), C32(H32C,H32D), C33(H33A,H33B), C33(H33C,H33D)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si2 Si 0.60718(3) 0.68597(4) 0.57588(2) 0.01737(12) Uani 1 1 d . . . . .
Si1 Si 0.83994(2) 0.45850(4) 0.58174(2) 0.01778(12) Uani 1 1 d . . . . .
N1 N 0.65825(8) 0.50500(13) 0.47182(5) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.63074(8) 0.24961(13) 0.60095(5) 0.0158(3) Uani 1 1 d . . . . .
N3 N 0.71188(8) 0.44051(14) 0.68097(5) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.58929(10) 0.47587(18) 0.45572(7) 0.0237(4) Uani 1 1 d . . . . .
H1A H 0.563731 0.532201 0.466246 0.028 Uiso 1 1 calc R . . . .
H1B H 0.581968 0.403897 0.468573 0.028 Uiso 1 1 calc R . . . .
C2 C 0.56660(11) 0.46890(19) 0.40437(7) 0.0266(4) Uani 1 1 d . . . . .
H2A H 0.557564 0.391191 0.394933 0.032 Uiso 1 1 calc R . . . .
H2B H 0.526935 0.512262 0.393141 0.032 Uiso 1 1 calc R . . . .
C3 C 0.61943(11) 0.51512(18) 0.38538(7) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.604592 0.518918 0.352101 0.030 Uiso 1 1 calc R . . . .
C4 C 0.67808(12) 0.4410(2) 0.40017(8) 0.0301(5) Uani 1 1 d . . . . .
H4A H 0.714549 0.474549 0.391595 0.036 Uiso 1 1 calc R . . . .
H4B H 0.669133 0.367975 0.385524 0.036 Uiso 1 1 calc R . . . .
C5 C 0.69454(11) 0.42735(18) 0.45138(7) 0.0252(4) Uani 1 1 d . . . . .
H5A H 0.684925 0.350758 0.458582 0.030 Uiso 1 1 calc R . . . .
H5B H 0.740810 0.440046 0.464259 0.030 Uiso 1 1 calc R . . . .
C6 C 0.63682(12) 0.63029(19) 0.40512(7) 0.0289(5) Uani 1 1 d . . . . .
H6A H 0.598136 0.677095 0.399278 0.035 Uiso 1 1 calc R . . . .
H6B H 0.667734 0.665664 0.391215 0.035 Uiso 1 1 calc R . . . .
C7 C 0.66652(10) 0.61829(16) 0.45593(7) 0.0218(4) Uani 1 1 d . . . . .
H7A H 0.712621 0.635858 0.463096 0.026 Uiso 1 1 calc R . . . .
H7B H 0.646186 0.671935 0.471804 0.026 Uiso 1 1 calc R . . . .
C8 C 0.83279(10) 0.57557(17) 0.54071(8) 0.0258(4) Uani 1 1 d . . . . .
H8A H 0.802213 0.630112 0.545788 0.039 Uiso 1 1 calc GR . . . .
H8B H 0.817867 0.546810 0.510259 0.039 Uiso 1 1 calc GR . . . .
H8C H 0.874585 0.610603 0.544782 0.039 Uiso 1 1 calc GR . . . .
C9 C 0.90320(11) 0.36448(19) 0.57092(9) 0.0311(5) Uani 1 1 d . . . . .
H9A H 0.886837 0.328270 0.541944 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.914481 0.308431 0.594423 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.941166 0.407875 0.570765 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.87832(12) 0.5225(3) 0.63772(8) 0.0396(6) Uani 1 1 d . . . . .
H10A H 0.878067 0.469187 0.661351 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.854389 0.588507 0.641650 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.922446 0.542933 0.639249 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.76270(9) 0.39255(16) 0.57828(6) 0.0180(3) Uani 1 1 d . . . . .
H11A H 0.7688(15) 0.339(3) 0.6045(10) 0.038(8) Uiso 1 1 d . . . . .
H11B H 0.7500(15) 0.349(3) 0.5504(10) 0.038(8) Uiso 1 1 d . . . . .
C12 C 0.60926(9) 0.53478(15) 0.57431(7) 0.0182(3) Uani 1 1 d . . . . .
H12A H 0.5996(13) 0.515(2) 0.6008(9) 0.027(7) Uiso 1 1 d . . . . .
H12B H 0.5726(14) 0.514(2) 0.5492(9) 0.032(7) Uiso 1 1 d . . . . .
C13 C 0.58672(11) 0.74325(17) 0.62662(7) 0.0259(4) Uani 1 1 d . . . . .
H13A H 0.587716 0.824082 0.625779 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.617893 0.716894 0.653589 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.543913 0.718543 0.626877 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.54810(10) 0.74833(17) 0.52619(7) 0.0250(4) Uani 1 1 d . . . . .
H14A H 0.553969 0.715613 0.498786 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.554977 0.828234 0.525828 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.504614 0.733602 0.528109 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.68653(10) 0.75185(17) 0.57658(8) 0.0253(4) Uani 1 1 d . . . . .
H15A H 0.682994 0.832255 0.578439 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.698033 0.732372 0.549190 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.719570 0.724982 0.602462 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.66245(10) 0.17054(16) 0.63619(7) 0.0222(4) Uani 1 1 d . . . . .
H16A H 0.661213 0.200164 0.665575 0.027 Uiso 1 1 calc R . . . .
H16B H 0.707791 0.162875 0.636263 0.027 Uiso 1 1 calc R . . . .
C17 C 0.63042(11) 0.05528(17) 0.62952(7) 0.0271(4) Uani 1 1 d . . . . .
H17A H 0.661273 -0.001059 0.625348 0.032 Uiso 1 1 calc R . . . .
H17B H 0.616099 0.035020 0.656086 0.032 Uiso 1 1 calc R . . . .
C18 C 0.57325(10) 0.06004(16) 0.58833(7) 0.0205(4) Uani 1 1 d . . . . .
H18 H 0.550918 -0.012897 0.583395 0.025 Uiso 1 1 calc R . . . .
C19 C 0.59697(11) 0.09074(17) 0.54810(7) 0.0237(4) Uani 1 1 d . . . . .
H19A H 0.560476 0.095771 0.521136 0.028 Uiso 1 1 calc R . . . .
H19B H 0.626608 0.033350 0.542959 0.028 Uiso 1 1 calc R . . . .
C20 C 0.63163(11) 0.20303(17) 0.55712(7) 0.0224(4) Uani 1 1 d . . . . .
H20A H 0.676461 0.193520 0.556176 0.027 Uiso 1 1 calc R . . . .
H20B H 0.610859 0.255623 0.533292 0.027 Uiso 1 1 calc R . . . .
C21 C 0.56359(9) 0.26202(16) 0.60191(7) 0.0209(4) Uani 1 1 d . . . . .
H21A H 0.541625 0.313506 0.578001 0.025 Uiso 1 1 calc R . . . .
H21B H 0.562317 0.294529 0.630823 0.025 Uiso 1 1 calc R . . . .
C22 C 0.52772(10) 0.15040(18) 0.59548(8) 0.0255(4) Uani 1 1 d . . . . .
H22A H 0.512898 0.133282 0.622136 0.031 Uiso 1 1 calc R . . . .
H22B H 0.489958 0.154426 0.569330 0.031 Uiso 1 1 calc R . . . .
C23 C 0.73327(11) 0.55593(17) 0.67861(7) 0.0262(4) Uani 1 1 d . . . . .
H23A H 0.697943 0.599591 0.659409 0.031 Uiso 1 1 calc R . . . .
H23B H 0.769377 0.557112 0.664888 0.031 Uiso 1 1 calc R . . . .
C24 C 0.75436(14) 0.60921(19) 0.72529(9) 0.0396(6) Uani 1 1 d . . . . .
H24A H 0.796948 0.643513 0.729839 0.048 Uiso 1 1 calc R . . . .
H24B H 0.723692 0.667526 0.727909 0.048 Uiso 1 1 calc R . . . .
C25 C 0.75699(13) 0.5217(2) 0.76000(7) 0.0333(5) Uani 1 1 d . . . . .
H25 H 0.774120 0.553165 0.790582 0.040 Uiso 1 1 calc R . . . .
C26 C 0.69045(14) 0.4727(3) 0.75474(9) 0.0471(7) Uani 1 1 d . . . . .
H26A H 0.662483 0.527704 0.763567 0.056 Uiso 1 1 calc R . . . .
H26B H 0.693391 0.407025 0.774128 0.056 Uiso 1 1 calc R . . . .
C27 C 0.66240(11) 0.4397(2) 0.70533(8) 0.0309(5) Uani 1 1 d . . . . .
H27A H 0.643521 0.364957 0.703783 0.037 Uiso 1 1 calc R . . . .
H27B H 0.627975 0.491907 0.690982 0.037 Uiso 1 1 calc R . . . .
C28 C 0.76729(11) 0.37512(17) 0.70643(7) 0.0255(4) Uani 1 1 d . . . . .
H28A H 0.798858 0.369068 0.688819 0.031 Uiso 1 1 calc R . . . .
H28B H 0.752892 0.299638 0.711114 0.031 Uiso 1 1 calc R . . . .
C29 C 0.79968(13) 0.4278(2) 0.75217(8) 0.0358(5) Uani 1 1 d . . . . .
H29A H 0.805122 0.371873 0.776103 0.043 Uiso 1 1 calc R . . . .
H29B H 0.842309 0.456659 0.752319 0.043 Uiso 1 1 calc R . . . .
Li1 Li 0.68476(17) 0.4972(3) 0.54252(12) 0.0224(7) Uani 1 1 d . . . . .
Li2 Li 0.68024(17) 0.4042(3) 0.61038(11) 0.0200(6) Uani 1 1 d . . . . .
N4 N 0.9482(9) 0.7432(18) 0.7677(8) 0.0224(17) Uani 0.5 1 d . . P A 2
C30 C 0.9579(11) 0.728(2) 0.7673(9) 0.0224(17) Uani 0.5 1 d . . P A 1
H30 H 0.921430 0.726684 0.781133 0.027 Uiso 0.5 1 calc R . P A 1
C31 C 0.93521(13) 0.7971(2) 0.72401(9) 0.0368(6) Uani 1 1 d . . . . .
H31A H 0.895659 0.765494 0.704252 0.044 Uiso 0.5 1 calc R . P A 1
H31B H 0.926885 0.874505 0.730942 0.044 Uiso 0.5 1 calc R . P A 1
H31C H 0.925075 0.875685 0.727512 0.044 Uiso 0.5 1 calc R . P A 2
H31D H 0.896932 0.762566 0.703876 0.044 Uiso 0.5 1 calc R . P A 2
C32 C 0.99035(12) 0.7910(2) 0.70178(8) 0.0325(5) Uani 1 1 d . . . . .
H32A H 0.976365 0.752839 0.672655 0.039 Uiso 0.5 1 calc R . P B 1
H32B H 1.005116 0.866071 0.696867 0.039 Uiso 0.5 1 calc R . P B 1
H32C H 0.976913 0.744802 0.674633 0.039 Uiso 0.5 1 calc R . P C 2
H32D H 0.999177 0.866131 0.692431 0.039 Uiso 0.5 1 calc R . P C 2
C33 C 0.97054(14) 0.6206(2) 0.75902(9) 0.0405(6) Uani 1 1 d . . . . .
H33A H 0.933626 0.587881 0.736862 0.049 Uiso 0.5 1 calc R . P A 1
H33B H 0.978887 0.576736 0.786813 0.049 Uiso 0.5 1 calc R . P A 1
H33C H 0.980255 0.578605 0.787319 0.049 Uiso 0.5 1 calc R . P A 2
H33D H 0.935047 0.582690 0.737426 0.049 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si2 C12 1.8331(19) . ?
Si2 C13 1.885(2) . ?
Si2 C14 1.883(2) . ?
Si2 C15 1.896(2) . ?
Si1 C8 1.887(2) . ?
Si1 C9 1.885(2) . ?
Si1 C10 1.885(2) . ?
Si1 C11 1.837(2) . ?
N1 C1 1.490(3) . ?
N1 C5 1.478(3) . ?
N1 C7 1.486(2) . ?
N1 Li1 2.123(4) . ?
N2 C16 1.480(2) . ?
N2 C20 1.482(2) . ?
N2 C21 1.476(2) . ?
N2 Li2 2.141(4) . ?
N3 C23 1.482(3) . ?
N3 C27 1.474(3) . ?
N3 C28 1.481(3) . ?
N3 Li2 2.164(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.544(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.533(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.526(3) . ?
C3 C6 1.531(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.546(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.546(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 1.03(3) . ?
C11 H11B 0.99(3) . ?
C11 Li1 2.169(4) . ?
C11 Li2 2.280(4) . ?
C12 H12A 0.94(3) . ?
C12 H12B 0.99(3) . ?
C12 Li1 2.181(4) . ?
C12 Li2 2.284(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.549(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(3) . ?
C18 H18 1.0000 . ?
C18 C19 1.524(3) . ?
C18 C22 1.532(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.544(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.547(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.543(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.504(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.532(4) . ?
C25 C29 1.529(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.547(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.547(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
Li1 H11B 2.26(3) . ?
Li1 Li2 2.420(5) . ?
Li2 H11A 2.14(3) . ?
Li2 H12A 2.16(3) . ?
N4 C31 1.47(2) . ?
N4 C32 1.53(2) 2_756 ?
N4 C33 1.608(18) . ?
C30 H30 1.0000 . ?
C30 C31 1.55(3) . ?
C30 C32 1.48(3) 2_756 ?
C30 C33 1.37(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.539(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 C33 1.531(6) 2_756 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?

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
C12 Si2 C13 113.78(9) . . ?
C12 Si2 C14 113.28(10) . . ?
C12 Si2 C15 113.07(9) . . ?
C13 Si2 C15 104.76(10) . . ?
C14 Si2 C13 106.15(10) . . ?
C14 Si2 C15 104.97(10) . . ?
C9 Si1 C8 105.32(10) . . ?
C10 Si1 C8 104.62(12) . . ?
C10 Si1 C9 104.52(13) . . ?
C11 Si1 C8 112.32(9) . . ?
C11 Si1 C9 115.26(10) . . ?
C11 Si1 C10 113.79(10) . . ?
C1 N1 Li1 107.85(15) . . ?
C5 N1 C1 108.07(16) . . ?
C5 N1 C7 108.53(16) . . ?
C5 N1 Li1 113.02(15) . . ?
C7 N1 C1 107.92(15) . . ?
C7 N1 Li1 111.28(15) . . ?
C16 N2 C20 108.51(15) . . ?
C16 N2 Li2 110.35(15) . . ?
C20 N2 Li2 109.19(14) . . ?
C21 N2 C16 108.48(15) . . ?
C21 N2 C20 108.40(15) . . ?
C21 N2 Li2 111.83(15) . . ?
C23 N3 Li2 99.19(15) . . ?
C27 N3 C23 108.31(17) . . ?
C27 N3 C28 108.81(17) . . ?
C27 N3 Li2 116.40(16) . . ?
C28 N3 C23 108.07(16) . . ?
C28 N3 Li2 115.18(15) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 111.95(16) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 C1 108.41(17) . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C2 C3 H3 110.5 . . ?
C4 C3 C2 108.72(19) . . ?
C4 C3 H3 110.5 . . ?
C4 C3 C6 108.61(19) . . ?
C6 C3 C2 107.93(18) . . ?
C6 C3 H3 110.5 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
C3 C4 C5 108.47(17) . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
N1 C5 C4 111.96(17) . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C3 C6 H6A 110.0 . . ?
C3 C6 H6B 110.0 . . ?
C3 C6 C7 108.38(17) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
N1 C7 C6 111.89(16) . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 108.0(17) . . ?
Si1 C11 H11B 108.5(18) . . ?
Si1 C11 Li1 110.59(13) . . ?
Si1 C11 Li2 139.65(13) . . ?
H11A C11 H11B 108(2) . . ?
Li1 C11 H11A 134.2(17) . . ?
Li1 C11 H11B 82.4(18) . . ?
Li1 C11 Li2 65.84(14) . . ?
Li2 C11 H11A 68.9(17) . . ?
Li2 C11 H11B 110.6(18) . . ?
Si2 C12 H12A 102.8(17) . . ?
Si2 C12 H12B 104.7(17) . . ?
Si2 C12 Li1 104.33(13) . . ?
Si2 C12 Li2 134.21(14) . . ?
H12A C12 H12B 108(2) . . ?
Li1 C12 H12A 136.1(17) . . ?
Li1 C12 H12B 97.6(17) . . ?
Li1 C12 Li2 65.60(14) . . ?
Li2 C12 H12A 70.7(17) . . ?
Li2 C12 H12B 120.6(17) . . ?
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 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
N2 C16 C17 112.40(16) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 C16 108.26(16) . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C17 C18 H18 110.3 . . ?
C17 C18 C22 108.45(17) . . ?
C19 C18 C17 108.68(18) . . ?
C19 C18 H18 110.3 . . ?
C19 C18 C22 108.67(17) . . ?
C22 C18 H18 110.3 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C18 C19 C20 108.81(16) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
N2 C20 C19 112.10(16) . . ?
N2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N2 C21 H21A 109.2 . . ?
N2 C21 H21B 109.2 . . ?
N2 C21 C22 112.06(16) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C18 C22 C21 108.67(16) . . ?
C18 C22 H22A 110.0 . . ?
C18 C22 H22B 110.0 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
N3 C23 H23A 109.3 . . ?
N3 C23 H23B 109.3 . . ?
N3 C23 C24 111.45(18) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 C23 109.06(18) . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C24 C25 H25 110.4 . . ?
C24 C25 C26 110.2(2) . . ?
C24 C25 C29 108.5(2) . . ?
C26 C25 H25 110.4 . . ?
C29 C25 H25 110.4 . . ?
C29 C25 C26 106.9(2) . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
C25 C26 C27 108.3(2) . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
N3 C27 C26 111.28(19) . . ?
N3 C27 H27A 109.4 . . ?
N3 C27 H27B 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N3 C28 H28A 109.2 . . ?
N3 C28 H28B 109.2 . . ?
N3 C28 C29 112.08(18) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C25 C29 C28 107.94(19) . . ?
C25 C29 H29A 110.1 . . ?
C25 C29 H29B 110.1 . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
N1 Li1 C11 121.00(18) . . ?
N1 Li1 H11B 97.7(8) . . ?
N1 Li1 C12 115.71(17) . . ?
N1 Li1 Li2 149.6(2) . . ?
C11 Li1 H11B 25.7(7) . . ?
C11 Li1 C12 117.95(17) . . ?
C11 Li1 Li2 59.29(13) . . ?
C12 Li1 H11B 130.1(8) . . ?
C12 Li1 Li2 59.24(13) . . ?
Li2 Li1 H11B 73.0(7) . . ?
N2 Li2 N3 109.14(16) . . ?
N2 Li2 C11 108.15(16) . . ?
N2 Li2 H11A 95.4(8) . . ?
N2 Li2 C12 106.86(16) . . ?
N2 Li2 H12A 99.4(8) . . ?
N2 Li2 Li1 115.14(17) . . ?
N3 Li2 C11 112.65(16) . . ?
N3 Li2 H11A 96.6(8) . . ?
N3 Li2 C12 110.30(16) . . ?
N3 Li2 H12A 92.2(7) . . ?
N3 Li2 Li1 135.69(18) . . ?
C11 Li2 H11A 26.6(8) . . ?
C11 Li2 C12 109.55(15) . . ?
C11 Li2 H12A 133.0(8) . . ?
C11 Li2 Li1 54.87(12) . . ?
H11A Li2 H12A 159.2(11) . . ?
C12 Li2 H11A 136.1(8) . . ?
C12 Li2 H12A 24.1(7) . . ?
C12 Li2 Li1 55.16(12) . . ?
Li1 Li2 H11A 81.3(8) . . ?
Li1 Li2 H12A 79.2(7) . . ?
C31 N4 C32 109.0(16) . 2_756 ?
C31 N4 C33 104.3(12) . . ?
C32 N4 C33 101.6(9) 2_756 . ?
C31 C30 H30 106.4 . . ?
C32 C30 H30 106.4 2_756 . ?
C32 C30 C31 107.5(19) 2_756 . ?
C33 C30 H30 106.4 . . ?
C33 C30 C31 112.4(17) . . ?
C33 C30 C32 117.0(14) . 2_756 ?
N4 C31 H31C 108.6 . . ?
N4 C31 H31D 108.6 . . ?
N4 C31 C32 114.6(6) . . ?
C30 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
H31C C31 H31D 107.6 . . ?
C32 C31 C30 105.2(8) . . ?
C32 C31 H31A 110.7 . . ?
C32 C31 H31B 110.7 . . ?
C32 C31 H31C 108.6 . . ?
C32 C31 H31D 108.6 . . ?
N4 C32 C31 113.2(8) 2_756 . ?
N4 C32 H32C 108.9 2_756 . ?
N4 C32 H32D 108.9 2_756 . ?
C30 C32 N4 10.5(11) 2_756 2_756 ?
C30 C32 C31 106.3(9) 2_756 . ?
C30 C32 H32A 110.5 2_756 . ?
C30 C32 H32B 110.5 2_756 . ?
C31 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
C31 C32 H32C 108.9 . . ?
C31 C32 H32D 108.9 . . ?
H32A C32 H32B 108.7 . . ?
H32C C32 H32D 107.7 . . ?
N4 C33 H33C 109.1 . . ?
N4 C33 H33D 109.1 . . ?
C30 C33 C33 107.3(11) . 2_756 ?
C30 C33 H33A 110.2 . . ?
C30 C33 H33B 110.2 . . ?
C33 C33 N4 112.5(8) 2_756 . ?
C33 C33 H33A 110.2 2_756 . ?
C33 C33 H33B 110.2 2_756 . ?
C33 C33 H33C 109.1 2_756 . ?
C33 C33 H33D 109.1 2_756 . ?
H33A C33 H33B 108.5 . . ?
H33C C33 H33D 107.8 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.237 0.250 235.0 58.0 n-pentane
2 0.000 0.237 0.750 235.0 58.0 n-pentane
3 0.500 0.263 0.250 235.0 58.0 n-pentane
4 0.500 0.737 0.750 235.0 58.0 n-pentane


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Pyrophoric
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_b0360_0m
_database_code_depnum_ccdc_archive 'CCDC 1908868'
loop_
_audit_author_name
_audit_author_address
'Lena Knauer'
;TU Dortmund
Germany
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_audit_creation_date             2019-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H48 Li2 N2 Si2'
_chemical_formula_sum            'C22 H48 Li2 N2 Si2'
_chemical_formula_weight         410.68
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   16.995(2)
_cell_length_b                   16.128(2)
_cell_length_c                   12.3697(14)
_cell_angle_alpha                90
_cell_angle_beta                 128.118(4)
_cell_angle_gamma                90
_cell_volume                     2667.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1337 before and 0.0800 after correction. The Ratio of minimum to maximum transmission is 0.8345. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.167
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52393
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.244
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4037
_reflns_number_total             4883
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.054
_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)+(0.0765P)²+0.8451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48877(2) 0.28107(2) 0.54073(2) 0.01580(9) Uani 1 1 d . . . . .
N1 N 0.30147(6) 0.47992(5) 0.53249(8) 0.01753(15) Uani 1 1 d . . . . .
C1 C 0.53894(7) 0.37679(6) 0.64147(10) 0.02009(18) Uani 1 1 d . . . . .
H1A H 0.6088(12) 0.3771(10) 0.6928(17) 0.042(4) Uiso 1 1 d . . . . .
H1B H 0.5159(12) 0.4259(11) 0.5804(18) 0.041(4) Uiso 1 1 d . . . . .
C2 C 0.55772(9) 0.18666(7) 0.65004(12) 0.0282(2) Uani 1 1 d . . . . .
H2A H 0.6237(15) 0.1879(12) 0.678(2) 0.055(5) Uiso 1 1 d . . . . .
H2B H 0.5292(12) 0.1367(11) 0.6044(18) 0.041(4) Uiso 1 1 d . . . . .
H2C H 0.5585(15) 0.1843(13) 0.730(2) 0.066(6) Uiso 1 1 d . . . . .
C3 C 0.49066(10) 0.27113(7) 0.39047(12) 0.0298(2) Uani 1 1 d . . . . .
H3A H 0.4540(12) 0.3178(11) 0.3264(17) 0.040(4) Uiso 1 1 d . . . . .
H3B H 0.4622(14) 0.2141(10) 0.3395(19) 0.044(5) Uiso 1 1 d . . . . .
H3C H 0.5584(14) 0.2717(10) 0.4204(19) 0.045(5) Uiso 1 1 d . . . . .
C4 C 0.35228(8) 0.26951(7) 0.46404(13) 0.0271(2) Uani 1 1 d . . . . .
H4A H 0.3240(13) 0.2215(10) 0.4078(18) 0.041(5) Uiso 1 1 d . . . . .
H4B H 0.3170(14) 0.3160(11) 0.4091(19) 0.048(5) Uiso 1 1 d . . . . .
H4C H 0.3401(15) 0.2636(11) 0.532(2) 0.055(5) Uiso 1 1 d . . . . .
C5 C 0.26970(9) 0.49946(7) 0.39324(11) 0.0264(2) Uani 1 1 d . . . . .
H5A H 0.2405(12) 0.4512(10) 0.3389(17) 0.036(4) Uiso 1 1 d . . . . .
H5B H 0.3271(13) 0.5176(10) 0.3998(17) 0.039(4) Uiso 1 1 d . . . . .
C6 C 0.19310(12) 0.57102(9) 0.32553(14) 0.0399(3) Uani 1 1 d . . . . .
H6A H 0.2260(14) 0.6199(12) 0.317(2) 0.052(5) Uiso 1 1 d . . . . .
H6B H 0.1332(17) 0.5596(14) 0.235(2) 0.072(6) Uiso 1 1 d . . . . .
C7 C 0.16784(9) 0.59647(8) 0.41992(12) 0.0302(2) Uani 1 1 d . . . . .
H7 H 0.1205(12) 0.6394(10) 0.3822(17) 0.039(4) Uiso 1 1 d . . . . .
C8 C 0.26348(10) 0.62603(8) 0.55685(15) 0.0373(3) Uani 1 1 d . . . . .
H8A H 0.2493(14) 0.6441(12) 0.623(2) 0.060(5) Uiso 1 1 d . . . . .
H8B H 0.2898(15) 0.6787(13) 0.543(2) 0.063(6) Uiso 1 1 d . . . . .
C9 C 0.34265(8) 0.55632(6) 0.61730(12) 0.0264(2) Uani 1 1 d . . . . .
H9A H 0.3992(12) 0.5732(10) 0.6202(17) 0.037(4) Uiso 1 1 d . . . . .
H9B H 0.3691(12) 0.5415(10) 0.7115(18) 0.039(4) Uiso 1 1 d . . . . .
C10 C 0.12973(9) 0.52077(9) 0.44894(15) 0.0383(3) Uani 1 1 d . . . . .
H10A H 0.0686(18) 0.4975(13) 0.365(2) 0.073(6) Uiso 1 1 d . . . . .
H10B H 0.1066(16) 0.5328(14) 0.496(2) 0.070(6) Uiso 1 1 d . . . . .
C11 C 0.21208(8) 0.45361(7) 0.51881(11) 0.0253(2) Uani 1 1 d . . . . .
H11A H 0.2344(12) 0.4401(10) 0.6140(17) 0.035(4) Uiso 1 1 d . . . . .
H11B H 0.1883(12) 0.4015(10) 0.4708(17) 0.041(4) Uiso 1 1 d . . . . .
Li1 Li 0.41579(13) 0.39382(11) 0.65100(18) 0.0223(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.8306(10) . ?
Si1 C2 1.8878(11) . ?
Si1 C3 1.8855(11) . ?
Si1 C4 1.8971(11) . ?
N1 C5 1.4865(13) . ?
N1 C9 1.4841(13) . ?
N1 C11 1.4831(13) . ?
N1 Li1 2.0822(19) . ?
C1 H1A 0.939(17) . ?
C1 H1B 0.993(18) . ?
C1 Li1 2.185(2) . ?
C1 Li1 2.195(2) 2_656 ?
C2 H2A 0.95(2) . ?
C2 H2B 0.930(18) . ?
C2 H2C 0.98(2) . ?
C3 H3A 0.987(17) . ?
C3 H3B 1.049(17) . ?
C3 H3C 0.967(19) . ?
C4 H4A 0.950(17) . ?
C4 H4B 0.938(19) . ?
C4 H4C 0.99(2) . ?
C5 H5A 0.945(16) . ?
C5 H5B 0.973(17) . ?
C5 C6 1.5434(16) . ?
C6 H6A 1.007(19) . ?
C6 H6B 0.96(2) . ?
C6 C7 1.5281(16) . ?
C7 H7 0.939(16) . ?
C7 C8 1.5294(19) . ?
C7 C10 1.5251(19) . ?
C8 H8A 1.02(2) . ?
C8 H8B 1.02(2) . ?
C8 C9 1.5464(16) . ?
C9 H9A 0.979(16) . ?
C9 H9B 0.985(17) . ?
C10 H10A 0.98(2) . ?
C10 H10B 0.90(2) . ?
C10 C11 1.5444(17) . ?
C11 H11A 1.013(16) . ?
C11 H11B 0.962(17) . ?
Li1 Li1 2.353(4) 2_656 ?

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
C1 Si1 C2 111.73(5) . . ?
C1 Si1 C3 117.29(5) . . ?
C1 Si1 C4 109.59(5) . . ?
C2 Si1 C4 107.80(5) . . ?
C3 Si1 C2 104.87(5) . . ?
C3 Si1 C4 104.97(6) . . ?
C5 N1 Li1 118.09(8) . . ?
C9 N1 C5 108.58(8) . . ?
C9 N1 Li1 103.19(8) . . ?
C11 N1 C5 108.34(8) . . ?
C11 N1 C9 108.73(8) . . ?
C11 N1 Li1 109.54(8) . . ?
Si1 C1 H1A 109.2(10) . . ?
Si1 C1 H1B 110.8(10) . . ?
Si1 C1 Li1 94.79(6) . . ?
Si1 C1 Li1 125.55(7) . 2_656 ?
H1A C1 H1B 104.5(13) . . ?
Li1 C1 H1A 79.9(10) 2_656 . ?
Li1 C1 H1A 144.7(10) . . ?
Li1 C1 H1B 89.9(9) . . ?
Li1 C1 H1B 118.6(10) 2_656 . ?
Li1 C1 Li1 64.99(8) . 2_656 ?
Si1 C2 H2A 108.2(12) . . ?
Si1 C2 H2B 113.8(11) . . ?
Si1 C2 H2C 111.7(12) . . ?
H2A C2 H2B 107.0(15) . . ?
H2A C2 H2C 111.2(16) . . ?
H2B C2 H2C 104.8(16) . . ?
Si1 C3 H3A 109.9(10) . . ?
Si1 C3 H3B 112.6(10) . . ?
Si1 C3 H3C 111.2(11) . . ?
H3A C3 H3B 111.0(14) . . ?
H3A C3 H3C 108.2(14) . . ?
H3B C3 H3C 103.7(14) . . ?
Si1 C4 H4A 110.8(11) . . ?
Si1 C4 H4B 108.7(11) . . ?
Si1 C4 H4C 114.7(12) . . ?
H4A C4 H4B 108.2(15) . . ?
H4A C4 H4C 105.5(15) . . ?
H4B C4 H4C 108.6(15) . . ?
N1 C5 H5A 107.8(10) . . ?
N1 C5 H5B 109.8(10) . . ?
N1 C5 C6 111.64(9) . . ?
H5A C5 H5B 111.5(13) . . ?
C6 C5 H5A 109.5(10) . . ?
C6 C5 H5B 106.7(10) . . ?
C5 C6 H6A 107.8(11) . . ?
C5 C6 H6B 115.0(14) . . ?
H6A C6 H6B 106.9(18) . . ?
C7 C6 C5 109.08(9) . . ?
C7 C6 H6A 107.6(11) . . ?
C7 C6 H6B 110.2(14) . . ?
C6 C7 H7 112.2(10) . . ?
C6 C7 C8 108.78(11) . . ?
C8 C7 H7 108.6(10) . . ?
C10 C7 C6 108.98(11) . . ?
C10 C7 H7 110.5(10) . . ?
C10 C7 C8 107.72(10) . . ?
C7 C8 H8A 111.0(11) . . ?
C7 C8 H8B 110.3(11) . . ?
C7 C8 C9 108.76(9) . . ?
H8A C8 H8B 103.9(16) . . ?
C9 C8 H8A 112.6(11) . . ?
C9 C8 H8B 110.2(11) . . ?
N1 C9 C8 111.83(9) . . ?
N1 C9 H9A 106.3(9) . . ?
N1 C9 H9B 107.8(9) . . ?
C8 C9 H9A 111.0(9) . . ?
C8 C9 H9B 112.0(9) . . ?
H9A C9 H9B 107.7(13) . . ?
C7 C10 H10A 112.3(13) . . ?
C7 C10 H10B 113.4(14) . . ?
C7 C10 C11 108.87(9) . . ?
H10A C10 H10B 99.8(19) . . ?
C11 C10 H10A 109.0(13) . . ?
C11 C10 H10B 113.2(14) . . ?
N1 C11 C10 111.95(9) . . ?
N1 C11 H11A 107.8(9) . . ?
N1 C11 H11B 109.3(10) . . ?
C10 C11 H11A 111.2(9) . . ?
C10 C11 H11B 112.1(10) . . ?
H11A C11 H11B 104.0(13) . . ?
N1 Li1 C1 114.08(8) . 2_656 ?
N1 Li1 C1 123.67(9) . . ?
N1 Li1 Li1 137.70(6) . 2_656 ?
C1 Li1 C1 113.04(8) . 2_656 ?
C1 Li1 Li1 57.30(8) 2_656 2_656 ?
C1 Li1 Li1 57.71(8) . 2_656 ?

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
N1 C5 C6 C7 -3.72(16) . . . . ?
C2 Si1 C1 Li1 -103.98(7) . . . . ?
C2 Si1 C1 Li1 -41.47(9) . . . 2_656 ?
C3 Si1 C1 Li1 -162.57(8) . . . 2_656 ?
C3 Si1 C1 Li1 134.92(7) . . . . ?
C4 Si1 C1 Li1 77.95(9) . . . 2_656 ?
C4 Si1 C1 Li1 15.43(7) . . . . ?
C5 N1 C9 C8 61.62(12) . . . . ?
C5 N1 C11 C10 -57.71(12) . . . . ?
C5 C6 C7 C8 60.77(15) . . . . ?
C5 C6 C7 C10 -56.42(15) . . . . ?
C6 C7 C8 C9 -56.07(14) . . . . ?
C6 C7 C10 C11 59.74(13) . . . . ?
C7 C8 C9 N1 -4.42(15) . . . . ?
C7 C10 C11 N1 -2.27(14) . . . . ?
C8 C7 C10 C11 -58.12(13) . . . . ?
C9 N1 C5 C6 -56.75(13) . . . . ?
C9 N1 C11 C10 60.11(12) . . . . ?
C10 C7 C8 C9 61.92(13) . . . . ?
C11 N1 C5 C6 61.16(13) . . . . ?
C11 N1 C9 C8 -56.05(12) . . . . ?
Li1 N1 C5 C6 -173.64(11) . . . . ?
Li1 N1 C9 C8 -172.30(10) . . . . ?
Li1 N1 C11 C10 172.20(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
