# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_elu210009_auto
_database_code_depnum_ccdc_archive 'CCDC 2114459'
loop_
_audit_author_name
_audit_author_address
'Paul Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H41 Li N4 Si'
_chemical_formula_sum            'C16 H41 Li N4 Si'
_chemical_formula_weight         324.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H41 Li1 N4 Si1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8910(3)
_cell_length_b                   18.7942(5)
_cell_length_c                   10.9483(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.108(3)
_cell_angle_gamma                90
_cell_volume                     2235.22(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4359
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.4230
_cell_measurement_theta_min      4.6400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17538
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.623
_diffrn_reflns_theta_max         66.623
_diffrn_reflns_theta_min         4.683
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -60.00   1.00   15.00    --  -42.11 126.00-177.00   25
  2  ω     86.00 125.00   1.00   60.00    --   92.50  48.00 -46.00   39
  3  ω     55.00  81.00   1.00   60.00    --   92.50-144.00 -62.00   26
  4  ω     37.00  64.00   1.00   60.00    --   92.50-126.00 106.00   27
  5  ω     44.00  71.00   1.00   60.00    --   92.50 -72.00 -13.00   27
  6  ω    -67.00  13.00   1.00   15.00    --  -42.11  77.00   0.00   80
  7  ω      2.00  63.00   1.00   15.00    --   42.11-125.00 -30.00   61
  8  ω     20.00  87.00   1.00   60.00    --   92.50-125.00-180.00   67
  9  ω     64.00 156.00   1.00   60.00    --   92.50  61.00  60.00   92
 10  ω     27.00 116.00   1.00   60.00    --   92.50 -45.00 120.00   89
 11  ω    103.00 129.00   1.00   60.00    --   92.50  30.00  30.00   26
 12  ω     33.00  71.00   1.00   60.00    --   92.50 -94.00  60.00   38
 13  ω    142.00 168.00   1.00   60.00    --   92.50  30.00  30.00   26
 14  ω     93.00 120.00   1.00   60.00    --   92.50  77.00  30.00   27
 15  ω     17.00  90.00   1.00   15.00    --   42.24  72.00 116.00   73
 16  ω     47.00  87.00   1.00   60.00    --   92.50-125.00 -30.00   40
 17  ω     28.00  78.00   1.00   60.00    --   92.50-125.00 120.00   50
 18  ω    118.00 164.00   1.00   60.00    --   92.50  61.00  30.00   46
 19  ω    111.00 137.00   1.00   60.00    --   92.50  77.00  90.00   26
 20  ω     11.00  37.00   1.00   60.00    --   92.50 -94.00  60.00   26
 21  ω     56.00  81.00   1.00   60.00    --   92.50 -94.00  60.00   25
 22  ω     30.00  74.00   1.00   60.00    --   92.50 -94.00-120.00   44
 23  ω     69.00  95.00   1.00   60.00    --   92.50  72.00 116.00   26
 24  ω    142.00 167.00   1.00   60.00    --   92.50  72.00 116.00   25
 25  ω     85.00 134.00   1.00   60.00    --   92.50  77.00 -30.00   49
 26  ω    118.00 144.00   1.00   60.00    --   92.50  45.00  90.00   26
 27  ω     74.00 122.00   1.00   60.00    --   92.50 -77.00  60.00   48
 28  ω     29.00  87.00   1.00   60.00    --   92.50-125.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1134078000
_diffrn_orient_matrix_UB_12      -0.0411680000
_diffrn_orient_matrix_UB_13      -0.0545238000
_diffrn_orient_matrix_UB_21      0.0109885000
_diffrn_orient_matrix_UB_22      -0.0516688000
_diffrn_orient_matrix_UB_23      0.1095022000
_diffrn_orient_matrix_UB_31      -0.0843938000
_diffrn_orient_matrix_UB_32      0.0485067000
_diffrn_orient_matrix_UB_33      0.0703779000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2893
_reflns_number_total             3923
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     345
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.031
_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)+(0.0794P)²+0.4445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          
;
The tridentate ligand in this structure has 
been modelled as disordered over two 
positions. The occupancies of the two sites 
were refined independently of the atomic 
displacement parameters. The ligand 
geometry was restrained using the SADI card 
and the displacement parameters of all 
partially-occupied non-hydrogen atoms were 
restrained using the SIMU card.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6A-C5 \\sim C6B-C5
 with sigma of 0.02
 N2-C2A \\sim N2-C2B
 with sigma of 0.02
 N3-C6B \\sim N3-C6A
 with sigma of 0.02
 C2A-C1 \\sim C2B-C1
 with sigma of 0.02
 N3-C7A \\sim N3-C7B \\sim N3-C8B \\sim N3-C8A
 with sigma of 0.02
 N2-C4A \\sim N2-C4B \\sim N2-C3A \\sim N2-C3B
 with sigma of 0.02
 C2B-C3B \\sim C2A-C3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2A \\sim C2B \\sim C3B \\sim C3A \\sim C4B \\sim C4A \\sim C6A \\sim C6B \\sim
C8A \\sim C8B \\sim C7A \\sim C7B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. 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
5. Others
 Fixed Sof: H1AA(0.8072) H1AB(0.8072) H1BC(0.1928) H1BD(0.1928) H5AA(0.8072)
 H5AB(0.8072) H5BC(0.1928) H5BD(0.1928) C2A(0.8072) H2AA(0.8072) H2AB(0.8072)
 C3A(0.8072) H3AA(0.8072) H3AB(0.8072) H3AC(0.8072) C4A(0.8072) H4AA(0.8072)
 H4AB(0.8072) H4AC(0.8072) C6A(0.8072) H6AA(0.8072) H6AB(0.8072) C7A(0.8072)
 H7AA(0.8072) H7AB(0.8072) H7AC(0.8072) C8A(0.8072) H8AA(0.8072) H8AB(0.8072)
 H8AC(0.8072) C2B(0.1928) H2BA(0.1928) H2BB(0.1928) C3B(0.1928) H3BA(0.1928)
 H3BB(0.1928) H3BC(0.1928) C4B(0.1928) H4BA(0.1928) H4BB(0.1928) H4BC(0.1928)
 C6B(0.1928) H6BA(0.1928) H6BB(0.1928) C7B(0.1928) H7BA(0.1928) H7BB(0.1928)
 H7BC(0.1928) C8B(0.1928) H8BA(0.1928) H8BB(0.1928) H8BC(0.1928)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD), C5(H5AA,H5AB), C5(H5BC,H5BD), C9(H9A,H9B),
 C10(H10A,H10B), C13(H13A,H13B), C2A(H2AA,H2AB), C6A(H6AA,H6AB), C2B(H2BA,H2BB),
  C6B(H6BA,H6BB)
6.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C7A(H7AA,
 H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C3B(H3BA,H3BB,H3BC), C4B(H4BA,H4BB,H4BC),
 C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC)
;
_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 0.72515(6) 0.58429(3) 0.25637(6) 0.0325(2) Uani 1 1 d . . . . .
N1 N 0.54672(18) 0.72037(10) 0.58930(17) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.76987(19) 0.63959(10) 0.67012(18) 0.0325(5) Uani 1 1 d D . . . .
N3 N 0.74586(19) 0.81771(10) 0.53573(18) 0.0332(5) Uani 1 1 d D . . . .
N4 N 0.21979(18) 0.68094(10) 0.45822(18) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.5627(2) 0.68423(15) 0.7085(2) 0.0403(6) Uani 1 1 d D . . . .
H1AA H 0.483081 0.668552 0.732573 0.048 Uiso 0.8072 1 calc R U P A 1
H1AB H 0.596319 0.717533 0.769752 0.048 Uiso 0.8072 1 calc R U P A 1
H1BC H 0.525370 0.714835 0.766793 0.048 Uiso 0.1928 1 calc R U P B 2
H1BD H 0.512651 0.641532 0.701452 0.048 Uiso 0.1928 1 calc R U P B 2
C5 C 0.5343(2) 0.79823(13) 0.6012(3) 0.0430(7) Uani 1 1 d D . . . .
H5AA H 0.483435 0.808436 0.668189 0.052 Uiso 0.8072 1 calc R U P C 1
H5AB H 0.492406 0.816804 0.526737 0.052 Uiso 0.8072 1 calc R U P C 1
H5BC H 0.452355 0.812165 0.569597 0.052 Uiso 0.1928 1 calc R U P D 2
H5BD H 0.543112 0.810814 0.687266 0.052 Uiso 0.1928 1 calc R U P D 2
C9 C 0.4455(2) 0.69011(13) 0.5089(2) 0.0319(5) Uani 1 1 d . . . . .
H9A H 0.458725 0.639249 0.502351 0.038 Uiso 1 1 calc R U . . .
H9B H 0.449637 0.710216 0.427656 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3169(2) 0.70228(14) 0.5496(2) 0.0362(6) Uani 1 1 d . . . . .
H10A H 0.307749 0.675760 0.624413 0.043 Uiso 1 1 calc R U . . .
H10B H 0.307213 0.752375 0.567950 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2190(3) 0.60385(14) 0.4405(3) 0.0441(6) Uani 1 1 d . . . . .
H11A H 0.295091 0.589269 0.409080 0.066 Uiso 1 1 calc R U . . .
H11B H 0.151664 0.590996 0.383303 0.066 Uiso 1 1 calc R U . . .
H11C H 0.209577 0.580668 0.517379 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1012(2) 0.70337(16) 0.4977(3) 0.0459(7) Uani 1 1 d . . . . .
H12A H 0.087335 0.681168 0.574521 0.069 Uiso 1 1 calc R U . . .
H12B H 0.037259 0.689613 0.437445 0.069 Uiso 1 1 calc R U . . .
H12C H 0.100652 0.754138 0.507368 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7277(3) 0.67191(13) 0.3229(2) 0.0377(6) Uani 1 1 d . . . . .
H13A H 0.659576 0.696824 0.279895 0.045 Uiso 1 1 calc R U . . .
H13B H 0.801770 0.693867 0.296262 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8755(3) 0.53621(14) 0.2920(3) 0.0436(6) Uani 1 1 d . . . . .
H14A H 0.939130 0.558855 0.249722 0.065 Uiso 1 1 calc R U . . .
H14B H 0.867321 0.487574 0.265908 0.065 Uiso 1 1 calc R U . . .
H14C H 0.896664 0.537726 0.378651 0.065 Uiso 1 1 calc R U . . .
C15 C 0.7007(3) 0.57753(15) 0.0834(3) 0.0472(7) Uani 1 1 d . . . . .
H15A H 0.700323 0.528375 0.059511 0.071 Uiso 1 1 calc R U . . .
H15B H 0.766137 0.601883 0.046423 0.071 Uiso 1 1 calc R U . . .
H15C H 0.623385 0.598929 0.056632 0.071 Uiso 1 1 calc R U . . .
C16 C 0.5978(3) 0.52745(15) 0.3122(3) 0.0464(7) Uani 1 1 d . . . . .
H16A H 0.608839 0.522717 0.399619 0.070 Uiso 1 1 calc R U . . .
H16B H 0.600068 0.481245 0.275063 0.070 Uiso 1 1 calc R U . . .
H16C H 0.519798 0.549473 0.290375 0.070 Uiso 1 1 calc R U . . .
Li1 Li 0.7213(4) 0.7031(2) 0.5087(4) 0.0331(8) Uani 1 1 d . . . . .
C2A C 0.6460(3) 0.62204(17) 0.7038(3) 0.0357(7) Uani 0.8072 1 d D U P E 1
H2AA H 0.652138 0.599213 0.783481 0.043 Uiso 0.8072 1 calc R U P E 1
H2AB H 0.609694 0.588038 0.645131 0.043 Uiso 0.8072 1 calc R U P E 1
C3A C 0.8333(4) 0.57483(17) 0.6327(3) 0.0416(8) Uani 0.8072 1 d D U P E 1
H3AA H 0.915943 0.586528 0.614748 0.062 Uiso 0.8072 1 calc R U P E 1
H3AB H 0.790067 0.555128 0.561072 0.062 Uiso 0.8072 1 calc R U P E 1
H3AC H 0.835417 0.540618 0.697937 0.062 Uiso 0.8072 1 calc R U P E 1
C4A C 0.8430(3) 0.6744(2) 0.7677(3) 0.0392(8) Uani 0.8072 1 d D U P E 1
H4AA H 0.802401 0.717262 0.790563 0.059 Uiso 0.8072 1 calc R U P E 1
H4AB H 0.922388 0.685996 0.740386 0.059 Uiso 0.8072 1 calc R U P E 1
H4AC H 0.852822 0.643230 0.837159 0.059 Uiso 0.8072 1 calc R U P E 1
C6A C 0.6547(3) 0.83585(16) 0.6237(3) 0.0353(7) Uani 0.8072 1 d D U P F 1
H6AA H 0.640140 0.886755 0.620613 0.042 Uiso 0.8072 1 calc R U P F 1
H6AB H 0.688865 0.824362 0.705630 0.042 Uiso 0.8072 1 calc R U P F 1
C7A C 0.8651(3) 0.8460(2) 0.5800(5) 0.0496(9) Uani 0.8072 1 d D U P F 1
H7AA H 0.859888 0.896797 0.586939 0.074 Uiso 0.8072 1 calc R U P F 1
H7AB H 0.925248 0.833928 0.523405 0.074 Uiso 0.8072 1 calc R U P F 1
H7AC H 0.888980 0.825906 0.658728 0.074 Uiso 0.8072 1 calc R U P F 1
C8A C 0.7090(4) 0.85040(18) 0.4151(3) 0.0441(8) Uani 0.8072 1 d D U P F 1
H8AA H 0.771792 0.841815 0.359617 0.066 Uiso 0.8072 1 calc R U P F 1
H8AB H 0.698506 0.900737 0.424999 0.066 Uiso 0.8072 1 calc R U P F 1
H8AC H 0.632887 0.829772 0.382589 0.066 Uiso 0.8072 1 calc R U P F 1
C2B C 0.6823(11) 0.6626(7) 0.7662(10) 0.039(3) Uani 0.1928 1 d D U P E 2
H2BA H 0.670886 0.623471 0.822023 0.046 Uiso 0.1928 1 calc R U P E 2
H2BB H 0.718423 0.702029 0.813364 0.046 Uiso 0.1928 1 calc R U P E 2
C3B C 0.7431(17) 0.5630(5) 0.6501(14) 0.048(3) Uani 0.1928 1 d D U P E 2
H3BA H 0.793802 0.544729 0.589053 0.072 Uiso 0.1928 1 calc R U P E 2
H3BB H 0.657972 0.557084 0.622844 0.072 Uiso 0.1928 1 calc R U P E 2
H3BC H 0.760265 0.537503 0.725379 0.072 Uiso 0.1928 1 calc R U P E 2
C4B C 0.8901(13) 0.6425(10) 0.7432(15) 0.050(3) Uani 0.1928 1 d D U P E 2
H4BA H 0.952186 0.620414 0.698079 0.075 Uiso 0.1928 1 calc R U P E 2
H4BB H 0.883694 0.617645 0.819143 0.075 Uiso 0.1928 1 calc R U P E 2
H4BC H 0.911969 0.691179 0.759662 0.075 Uiso 0.1928 1 calc R U P E 2
C6B C 0.6219(10) 0.8368(6) 0.5384(14) 0.037(3) Uani 0.1928 1 d D U P F 2
H6BA H 0.589400 0.839610 0.453737 0.044 Uiso 0.1928 1 calc R U P F 2
H6BB H 0.621119 0.884940 0.570383 0.044 Uiso 0.1928 1 calc R U P F 2
C7B C 0.8270(14) 0.8388(8) 0.6461(13) 0.041(3) Uani 0.1928 1 d D U P F 2
H7BA H 0.908819 0.821225 0.638056 0.061 Uiso 0.1928 1 calc R U P F 2
H7BB H 0.795203 0.818873 0.718156 0.061 Uiso 0.1928 1 calc R U P F 2
H7BC H 0.828986 0.889691 0.652738 0.061 Uiso 0.1928 1 calc R U P F 2
C8B C 0.8054(17) 0.8426(8) 0.4264(13) 0.049(4) Uani 0.1928 1 d D U P F 2
H8BA H 0.884382 0.820276 0.423630 0.074 Uiso 0.1928 1 calc R U P F 2
H8BB H 0.815694 0.893313 0.430504 0.074 Uiso 0.1928 1 calc R U P F 2
H8BC H 0.754692 0.830458 0.354064 0.074 Uiso 0.1928 1 calc R U P F 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
Si1 C13 1.800(2) . ?
Si1 C14 1.887(3) . ?
Si1 C15 1.898(3) . ?
Si1 C16 1.887(3) . ?
N1 C1 1.470(3) . ?
N1 C5 1.476(3) . ?
N1 C9 1.475(3) . ?
N1 Li1 2.177(4) . ?
N2 Li1 2.167(4) . ?
N2 C2A 1.462(4) . ?
N2 C3A 1.472(4) . ?
N2 C4A 1.443(4) . ?
N2 C2B 1.532(11) . ?
N2 C3B 1.482(10) . ?
N2 C4B 1.485(12) . ?
N3 Li1 2.189(4) . ?
N3 C6A 1.472(4) . ?
N3 C7A 1.454(4) . ?
N3 C8A 1.486(4) . ?
N3 C6B 1.400(11) . ?
N3 C7B 1.498(11) . ?
N3 C8B 1.477(11) . ?
N4 C10 1.459(3) . ?
N4 C11 1.462(3) . ?
N4 C12 1.454(3) . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 H1BC 0.9700 . ?
C1 H1BD 0.9700 . ?
C1 C2A 1.483(4) . ?
C1 C2B 1.464(12) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C6A 1.494(4) . ?
C5 C6B 1.414(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.517(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 Li1 2.122(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Li1 C6B 2.765(12) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?

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
C13 Si1 C14 111.51(13) . . ?
C13 Si1 C15 117.52(12) . . ?
C13 Si1 C16 112.14(13) . . ?
C14 Si1 C15 103.42(13) . . ?
C16 Si1 C14 108.00(13) . . ?
C16 Si1 C15 103.41(14) . . ?
C1 N1 C5 112.7(2) . . ?
C1 N1 C9 112.81(19) . . ?
C1 N1 Li1 103.87(18) . . ?
C5 N1 Li1 105.76(18) . . ?
C9 N1 C5 111.4(2) . . ?
C9 N1 Li1 109.72(17) . . ?
C2A N2 Li1 98.87(19) . . ?
C2A N2 C3A 110.1(2) . . ?
C3A N2 Li1 108.7(2) . . ?
C4A N2 Li1 116.3(2) . . ?
C4A N2 C2A 112.7(2) . . ?
C4A N2 C3A 109.6(3) . . ?
C2B N2 Li1 106.1(4) . . ?
C3B N2 Li1 112.4(6) . . ?
C3B N2 C2B 104.5(8) . . ?
C3B N2 C4B 105.7(10) . . ?
C4B N2 Li1 125.0(7) . . ?
C4B N2 C2B 100.8(9) . . ?
C6A N3 Li1 103.59(19) . . ?
C6A N3 C8A 109.5(2) . . ?
C7A N3 Li1 120.2(2) . . ?
C7A N3 C6A 109.0(3) . . ?
C7A N3 C8A 108.8(3) . . ?
C8A N3 Li1 105.3(2) . . ?
C6B N3 Li1 98.4(5) . . ?
C6B N3 C7B 115.4(9) . . ?
C6B N3 C8B 114.6(10) . . ?
C7B N3 Li1 115.4(6) . . ?
C8B N3 Li1 105.0(6) . . ?
C8B N3 C7B 107.6(10) . . ?
C10 N4 C11 111.1(2) . . ?
C12 N4 C10 109.4(2) . . ?
C12 N4 C11 109.3(2) . . ?
N1 C1 H1AA 109.3 . . ?
N1 C1 H1AB 109.3 . . ?
N1 C1 H1BC 106.4 . . ?
N1 C1 H1BD 106.4 . . ?
N1 C1 C2A 111.6(2) . . ?
H1AA C1 H1AB 108.0 . . ?
H1BC C1 H1BD 106.5 . . ?
C2A C1 H1AA 109.3 . . ?
C2A C1 H1AB 109.3 . . ?
C2B C1 N1 123.8(5) . . ?
C2B C1 H1BC 106.4 . . ?
C2B C1 H1BD 106.4 . . ?
N1 C5 H5AA 108.9 . . ?
N1 C5 H5AB 108.9 . . ?
N1 C5 H5BC 108.9 . . ?
N1 C5 H5BD 108.9 . . ?
N1 C5 C6A 113.5(2) . . ?
H5AA C5 H5AB 107.7 . . ?
H5BC C5 H5BD 107.7 . . ?
C6A C5 H5AA 108.9 . . ?
C6A C5 H5AB 108.9 . . ?
C6B C5 N1 113.4(5) . . ?
C6B C5 H5BC 108.9 . . ?
C6B C5 H5BD 108.9 . . ?
N1 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
N1 C9 C10 115.61(19) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
N4 C10 C9 113.3(2) . . ?
N4 C10 H10A 108.9 . . ?
N4 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 104.8 . . ?
Si1 C13 H13B 104.8 . . ?
Si1 C13 Li1 129.77(17) . . ?
H13A C13 H13B 105.8 . . ?
Li1 C13 H13A 104.8 . . ?
Li1 C13 H13B 104.8 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 Li1 N3 84.26(16) . . ?
N1 Li1 C6B 57.0(2) . . ?
N2 Li1 N1 85.45(16) . . ?
N2 Li1 N3 114.29(19) . . ?
N2 Li1 C6B 118.6(4) . . ?
N3 Li1 C6B 30.0(3) . . ?
C13 Li1 N1 121.3(2) . . ?
C13 Li1 N2 127.4(2) . . ?
C13 Li1 N3 112.91(19) . . ?
C13 Li1 C6B 113.8(4) . . ?
N2 C2A C1 114.1(2) . . ?
N2 C2A H2AA 108.7 . . ?
N2 C2A H2AB 108.7 . . ?
C1 C2A H2AA 108.7 . . ?
C1 C2A H2AB 108.7 . . ?
H2AA C2A H2AB 107.6 . . ?
N2 C3A H3AA 109.5 . . ?
N2 C3A H3AB 109.5 . . ?
N2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N2 C4A H4AA 109.5 . . ?
N2 C4A H4AB 109.5 . . ?
N2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N3 C6A C5 114.0(2) . . ?
N3 C6A H6AA 108.8 . . ?
N3 C6A H6AB 108.8 . . ?
C5 C6A H6AA 108.8 . . ?
C5 C6A H6AB 108.8 . . ?
H6AA C6A H6AB 107.6 . . ?
N3 C7A H7AA 109.5 . . ?
N3 C7A H7AB 109.5 . . ?
N3 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N3 C8A H8AA 109.5 . . ?
N3 C8A H8AB 109.5 . . ?
N3 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N2 C2B H2BA 109.4 . . ?
N2 C2B H2BB 109.4 . . ?
C1 C2B N2 111.1(7) . . ?
C1 C2B H2BA 109.4 . . ?
C1 C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
N2 C3B H3BA 109.5 . . ?
N2 C3B H3BB 109.5 . . ?
N2 C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
N2 C4B H4BA 109.5 . . ?
N2 C4B H4BB 109.5 . . ?
N2 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N3 C6B C5 124.3(9) . . ?
N3 C6B Li1 51.5(4) . . ?
N3 C6B H6BA 106.2 . . ?
N3 C6B H6BB 106.2 . . ?
C5 C6B Li1 82.8(5) . . ?
C5 C6B H6BA 106.2 . . ?
C5 C6B H6BB 106.2 . . ?
Li1 C6B H6BA 93.2 . . ?
Li1 C6B H6BB 154.6 . . ?
H6BA C6B H6BB 106.4 . . ?
N3 C7B H7BA 109.5 . . ?
N3 C7B H7BB 109.5 . . ?
N3 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N3 C8B H8BA 109.5 . . ?
N3 C8B H8BB 109.5 . . ?
N3 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?

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 C1 C2A N2 59.9(3) . . . . ?
N1 C1 C2B N2 -34.4(11) . . . . ?
N1 C5 C6A N3 51.7(4) . . . . ?
N1 C5 C6B N3 -40.8(15) . . . . ?
N1 C5 C6B Li1 -8.5(6) . . . . ?
N1 C9 C10 N4 171.24(19) . . . . ?
C1 N1 C5 C6A 81.2(3) . . . . ?
C1 N1 C5 C6B 124.0(7) . . . . ?
C1 N1 C9 C10 68.4(3) . . . . ?
C5 N1 C1 C2A -145.0(2) . . . . ?
C5 N1 C1 C2B -98.0(7) . . . . ?
C5 N1 C9 C10 -59.5(3) . . . . ?
C9 N1 C1 C2A 87.7(3) . . . . ?
C9 N1 C1 C2B 134.7(7) . . . . ?
C9 N1 C5 C6A -150.8(2) . . . . ?
C9 N1 C5 C6B -108.0(7) . . . . ?
C11 N4 C10 C9 67.0(3) . . . . ?
C12 N4 C10 C9 -172.2(2) . . . . ?
C14 Si1 C13 Li1 -72.6(3) . . . . ?
C15 Si1 C13 Li1 168.2(2) . . . . ?
C16 Si1 C13 Li1 48.6(3) . . . . ?
Li1 N1 C1 C2A -31.0(3) . . . . ?
Li1 N1 C1 C2B 16.0(7) . . . . ?
Li1 N1 C5 C6A -31.6(3) . . . . ?
Li1 N1 C5 C6B 11.2(7) . . . . ?
Li1 N1 C9 C10 -176.3(2) . . . . ?
Li1 N2 C2A C1 -49.7(3) . . . . ?
Li1 N2 C2B C1 31.7(9) . . . . ?
Li1 N3 C6A C5 -39.9(3) . . . . ?
Li1 N3 C6B C5 42.6(13) . . . . ?
C3A N2 C2A C1 -163.4(2) . . . . ?
C4A N2 C2A C1 73.8(3) . . . . ?
C7A N3 C6A C5 -169.0(3) . . . . ?
C8A N3 C6A C5 72.0(3) . . . . ?
C3B N2 C2B C1 -87.2(10) . . . . ?
C4B N2 C2B C1 163.2(10) . . . . ?
C7B N3 C6B C5 -80.8(14) . . . . ?
C7B N3 C6B Li1 -123.4(8) . . . . ?
C8B N3 C6B C5 153.4(12) . . . . ?
C8B N3 C6B Li1 110.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.842
####################################################################### 
# 
# 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_elu210013_fa
_database_code_depnum_ccdc_archive 'CCDC 2120419'
loop_
_audit_author_name
_audit_author_address
'Paul Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H84 Li4 O4 Si4'
_chemical_formula_sum            'C68 H84 Li4 O4 Si4'
_chemical_formula_weight         1105.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H21 Li1 O1 Si1'
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'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7436(2)
_cell_length_b                   22.0133(3)
_cell_length_c                   23.1214(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.5910(10)
_cell_angle_gamma                90
_cell_volume                     6465.40(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15564
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.4260
_cell_measurement_theta_min      3.7770
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0246
0 0 -1 0.0126
-2 -1 0 0.0749
1 0 0 0.0048
0 -1 0 0.0446
0 1 -1 0.0928
0 1 0 0.1457

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0000 1.0000 -0.0406 0.0531 -0.0016
-0.0000 -0.0000 -1.0000 0.0406 -0.0531 0.0016
-2.0000 -1.0000 0.0000 -0.1784 -0.1630 -0.0729
1.0000 -0.0000 -0.0000 0.0736 0.0705 0.0658
-0.0000 -1.0000 -0.0000 -0.0313 -0.0221 0.0586
0.0000 1.0000 -1.0000 0.0718 -0.0310 -0.0570
0.0000 1.0000 0.0000 0.0313 0.0221 -0.0586

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59102
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.634
_diffrn_reflns_theta_max         66.634
_diffrn_reflns_theta_min         3.836
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -62.00   1.00   25.00    --  -42.24 -44.00 -40.00   25
  2  ω    -43.00 -18.00   1.00   25.00    --  -42.24  44.00 110.00   25
  3  ω    -30.00  50.00   1.00   25.00    --   42.24 -44.00 -40.00   80
  4  ω     21.00 115.00   1.00   25.00    --   42.24  44.00 110.00   94
  5  ω     69.00 117.00   1.00  100.00    --   92.50 -44.00 -40.00   48
  6  ω    116.00 142.00   1.00  100.00    --   92.50  44.00 110.00   26
  7  ω    -91.00 -22.00   1.00   25.00    --  -42.24 125.00-150.00   69
  8  ω    125.00 151.00   1.00  100.00    --   92.50  30.00-150.00   26
  9  ω     74.00 100.00   1.00  100.00    --   92.50  45.00-120.00   26
 10  ω     88.00 121.00   1.00  100.00    --   92.50 -61.00 120.00   33
 11  ω     33.00  59.00   1.00  100.00    --   92.50-125.00  30.00   26
 12  ω     23.00  87.00   1.00  100.00    --   92.50 -86.00 -41.53   64
 13  ω     20.00  67.00   1.00  100.00    --   92.50 -61.00 120.00   47
 14  ω    124.00 150.00   1.00  100.00    --   92.50  45.00-120.00   26
 15  ω     42.00  88.00   1.00  100.00    --   92.50 -30.00 -90.00   46
 16  ω     11.00  77.00   1.00  100.00    --   92.50 -85.00 127.94   66
 17  ω    103.00 128.00   1.00  100.00    --   92.50 -85.00 127.94   25
 18  ω     68.00 118.00   1.00  100.00    --   92.50  44.00-140.95   50
 19  ω     64.00 122.00   1.00  100.00    --   92.50  30.00-150.00   58
 20  ω     91.00 116.00   1.00  100.00    --   92.50 -86.00 -41.53   25
 21  ω     69.00 169.00   1.00  100.00    --   92.50  30.00  90.00  100
 22  ω     67.00 114.00   1.00  100.00    --   92.50  43.00  11.42   47
 23  ω    128.00 166.00   1.00  100.00    --   92.50  43.00  11.42   38
 24  ω     94.00 120.00   1.00  100.00    --   92.50 125.00 -60.00   26
 25  ω    140.00 165.00   1.00  100.00    --   92.50 125.00 -60.00   25
 26  ω     77.00 152.00   1.00  100.00    --   92.50 125.00   0.00   75
 27  ω     74.00 100.00   1.00  100.00    --   92.50  45.00 120.00   26
 28  ω    121.00 158.00   1.00  100.00    --   92.50  45.00 120.00   37
 29  ω     25.00  52.00   1.00  100.00    --   92.50 -80.00-148.93   27
 30  ω     66.00  92.00   1.00  100.00    --   92.50 -80.00-148.93   26
 31  ω     28.00  87.00   1.00  100.00    --   92.50-125.00  60.00   59
 32  ω     30.00  61.00   1.00  100.00    --   92.50 -94.00 -90.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0735833000
_diffrn_orient_matrix_UB_12      0.0312637000
_diffrn_orient_matrix_UB_13      -0.0405691000
_diffrn_orient_matrix_UB_21      0.0704672000
_diffrn_orient_matrix_UB_22      0.0220750000
_diffrn_orient_matrix_UB_23      0.0531033000
_diffrn_orient_matrix_UB_31      0.0657571000
_diffrn_orient_matrix_UB_32      -0.0585993000
_diffrn_orient_matrix_UB_33      -0.0016484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8856
_reflns_number_total             11344
_reflns_odcompleteness_completeness 98.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         11344
_refine_ls_number_restraints     784
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      0.994
_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)+(0.0762P)²+2.8691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1486
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
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.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C31(H31A,H31B), C48(H48A,H48B), C65(H65A,H65B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C)
;
_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 0.99145(5) 0.68423(3) 0.91931(3) 0.02934(16) Uani 1 1 d . . . . .
Si2 Si 0.92190(5) 0.46467(3) 0.70265(3) 0.03434(17) Uani 1 1 d . . . . .
Si3 Si 0.31950(6) 0.48935(3) 0.79505(3) 0.03500(18) Uani 1 1 d . . . . .
Si4 Si 0.31836(5) 0.69791(3) 0.57561(3) 0.03042(16) Uani 1 1 d . . . . .
O1 O 0.74253(12) 0.65351(7) 0.79042(7) 0.0256(3) Uani 1 1 d . . . . .
O2 O 0.71423(12) 0.56755(7) 0.69744(7) 0.0257(3) Uani 1 1 d . . . . .
O3 O 0.56574(12) 0.57041(7) 0.79081(7) 0.0278(3) Uani 1 1 d . . . . .
O4 O 0.56130(12) 0.66541(7) 0.70680(7) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.82280(16) 0.69085(10) 0.81707(10) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.77339(17) 0.74142(10) 0.85160(9) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.81235(19) 0.80100(10) 0.85542(10) 0.0279(5) Uani 1 1 d . . . . .
H3 H 0.867879 0.812241 0.833943 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7688(2) 0.84325(12) 0.89095(11) 0.0363(6) Uani 1 1 d . . . . .
H4 H 0.795536 0.882563 0.893144 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6861(2) 0.82766(13) 0.92313(11) 0.0403(6) Uani 1 1 d . . . . .
H5 H 0.657866 0.856076 0.947281 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6459(2) 0.76956(12) 0.91911(11) 0.0358(6) Uani 1 1 d . . . . .
H6 H 0.589348 0.758911 0.940061 0.043 Uiso 1 1 calc R U . . .
C7 C 0.68936(18) 0.72698(11) 0.88399(10) 0.0273(5) Uani 1 1 d . . . . .
H7 H 0.661795 0.687856 0.882000 0.033 Uiso 1 1 calc R U . . .
C8 C 0.88344(17) 0.71613(10) 0.76738(10) 0.0247(5) Uani 1 1 d . . . . .
C9 C 0.83151(19) 0.75517(11) 0.72717(10) 0.0282(5) Uani 1 1 d . . . . .
H9 H 0.763871 0.768143 0.733382 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8771(2) 0.77527(12) 0.67835(11) 0.0356(6) Uani 1 1 d . . . . .
H10 H 0.840790 0.801707 0.652539 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9773(2) 0.75573(13) 0.66820(11) 0.0393(6) Uani 1 1 d . . . . .
H11 H 1.008870 0.769171 0.635632 0.047 Uiso 1 1 calc R U . . .
C12 C 1.0298(2) 0.71642(14) 0.70646(12) 0.0405(6) Uani 1 1 d . . . . .
H12 H 1.096432 0.702605 0.699237 0.049 Uiso 1 1 calc R U . . .
C13 C 0.98400(19) 0.69698(12) 0.75611(11) 0.0328(5) Uani 1 1 d . . . . .
H13 H 1.021074 0.670922 0.781981 0.039 Uiso 1 1 calc R U . . .
C14 C 0.89262(18) 0.65301(10) 0.86150(10) 0.0273(5) Uani 1 1 d . . . . .
H14A H 0.931573 0.625149 0.838756 0.033 Uiso 1 1 calc R U . . .
H14B H 0.844498 0.628255 0.881866 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9256(2) 0.71829(15) 0.98094(12) 0.0479(7) Uani 1 1 d . . . . .
H15A H 0.887297 0.753903 0.967744 0.072 Uiso 1 1 calc R U . . .
H15B H 0.977755 0.729212 1.011418 0.072 Uiso 1 1 calc R U . . .
H15C H 0.877813 0.689275 0.995324 0.072 Uiso 1 1 calc R U . . .
C16 C 1.0658(2) 0.61595(15) 0.94801(14) 0.0508(7) Uani 1 1 d . . . . .
H16A H 1.017108 0.585559 0.958925 0.076 Uiso 1 1 calc R U . . .
H16B H 1.111488 0.627267 0.981302 0.076 Uiso 1 1 calc R U . . .
H16C H 1.107044 0.599961 0.918534 0.076 Uiso 1 1 calc R U . . .
C17 C 1.0862(2) 0.74115(15) 0.89447(14) 0.0501(7) Uani 1 1 d . . . . .
H17A H 1.126864 0.723080 0.865772 0.075 Uiso 1 1 calc R U . . .
H17B H 1.132432 0.754247 0.926904 0.075 Uiso 1 1 calc R U . . .
H17C H 1.048238 0.775463 0.877919 0.075 Uiso 1 1 calc R U . . .
C18 C 0.72587(18) 0.52654(10) 0.65197(10) 0.0253(5) Uani 1 1 d . . . . .
C19 C 0.79339(18) 0.55093(11) 0.60508(10) 0.0282(5) Uani 1 1 d . . . . .
C20 C 0.8037(2) 0.51814(12) 0.55392(11) 0.0346(6) Uani 1 1 d . . . . .
H20 H 0.766310 0.482120 0.547860 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8675(2) 0.53761(14) 0.51237(12) 0.0403(6) Uani 1 1 d . . . . .
H21 H 0.873998 0.514507 0.479171 0.048 Uiso 1 1 calc R U . . .
C22 C 0.9225(2) 0.59237(14) 0.52032(12) 0.0437(7) Uani 1 1 d . . . . .
H22 H 0.964686 0.606362 0.492105 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9137(2) 0.62522(13) 0.57015(12) 0.0391(6) Uani 1 1 d . . . . .
H23 H 0.950649 0.661465 0.575810 0.047 Uiso 1 1 calc R U . . .
C24 C 0.84969(19) 0.60464(11) 0.61251(11) 0.0318(5) Uani 1 1 d . . . . .
H24 H 0.844831 0.627318 0.646133 0.038 Uiso 1 1 calc R U . . .
C25 C 0.61309(18) 0.51339(10) 0.62418(10) 0.0274(5) Uani 1 1 d . . . . .
C26 C 0.5474(2) 0.47376(12) 0.65145(12) 0.0355(6) Uani 1 1 d . . . . .
H26 H 0.573879 0.452716 0.684311 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4432(2) 0.46504(13) 0.63058(13) 0.0413(6) Uani 1 1 d . . . . .
H27 H 0.401111 0.438239 0.649484 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4017(2) 0.49584(12) 0.58203(13) 0.0412(6) Uani 1 1 d . . . . .
H28 H 0.332053 0.489915 0.567973 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4653(2) 0.53553(12) 0.55470(12) 0.0379(6) Uani 1 1 d . . . . .
H29 H 0.438283 0.556623 0.521979 0.045 Uiso 1 1 calc R U . . .
C30 C 0.56938(19) 0.54425(11) 0.57565(11) 0.0315(5) Uani 1 1 d . . . . .
H30 H 0.610848 0.571413 0.556747 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7788(2) 0.46671(11) 0.67523(12) 0.0324(5) Uani 1 1 d . . . . .
H31A H 0.769282 0.436901 0.644358 0.039 Uiso 1 1 calc R U . . .
H31B H 0.738888 0.452457 0.706552 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9512(2) 0.52374(13) 0.75917(13) 0.0449(7) Uani 1 1 d . . . . .
H32A H 0.934282 0.563095 0.743130 0.067 Uiso 1 1 calc R U . . .
H32B H 1.024570 0.522321 0.772205 0.067 Uiso 1 1 calc R U . . .
H32C H 0.909765 0.516295 0.791347 0.067 Uiso 1 1 calc R U . . .
C33 C 0.9435(3) 0.38752(13) 0.73502(17) 0.0545(8) Uani 1 1 d . . . . .
H33A H 0.895638 0.381284 0.764503 0.082 Uiso 1 1 calc R U . . .
H33B H 1.014571 0.384325 0.751881 0.082 Uiso 1 1 calc R U . . .
H33C H 0.931261 0.357301 0.705308 0.082 Uiso 1 1 calc R U . . .
C34 C 1.0150(2) 0.47268(16) 0.64438(14) 0.0516(8) Uani 1 1 d . . . . .
H34A H 0.996597 0.444039 0.613940 0.077 Uiso 1 1 calc R U . . .
H34B H 1.085601 0.464950 0.660407 0.077 Uiso 1 1 calc R U . . .
H34C H 1.010628 0.513163 0.628930 0.077 Uiso 1 1 calc R U . . .
C35 C 0.53658(18) 0.53491(11) 0.83725(11) 0.0289(5) Uani 1 1 d . . . . .
C36 C 0.47587(18) 0.57214(11) 0.87988(10) 0.0293(5) Uani 1 1 d . . . . .
C37 C 0.4555(2) 0.54897(13) 0.93420(11) 0.0380(6) Uani 1 1 d . . . . .
H37 H 0.481457 0.510836 0.945186 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3983(2) 0.58110(14) 0.97171(12) 0.0469(7) Uani 1 1 d . . . . .
H38 H 0.386081 0.564636 1.007603 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3588(3) 0.63793(15) 0.95627(13) 0.0495(7) Uani 1 1 d . . . . .
H39 H 0.320580 0.659873 0.981802 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3765(2) 0.66179(13) 0.90264(13) 0.0428(6) Uani 1 1 d . . . . .
H40 H 0.350228 0.699925 0.891916 0.051 Uiso 1 1 calc R U . . .
C41 C 0.43373(19) 0.62864(11) 0.86470(11) 0.0322(5) Uani 1 1 d . . . . .
H41 H 0.443989 0.644678 0.828372 0.039 Uiso 1 1 calc R U . . .
C42 C 0.6405(2) 0.51044(14) 0.86873(14) 0.0475(7) Uani 1 1 d . . . . .
C43 C 0.6924(3) 0.54155(18) 0.91526(17) 0.0649(10) Uani 1 1 d . . . . .
H43 H 0.661828 0.576348 0.929361 0.078 Uiso 1 1 calc R U . . .
C44 C 0.7890(3) 0.5216(3) 0.9411(2) 0.1029(18) Uani 1 1 d . . . . .
H44 H 0.821204 0.542661 0.972538 0.123 Uiso 1 1 calc R U . . .
C45 C 0.8364(3) 0.4715(3) 0.9205(3) 0.120(2) Uani 1 1 d . . . . .
H45 H 0.901153 0.458591 0.937541 0.144 Uiso 1 1 calc R U . . .
C46 C 0.7877(4) 0.4400(3) 0.8744(3) 0.1047(18) Uani 1 1 d . . . . .
H46 H 0.820005 0.405733 0.860419 0.126 Uiso 1 1 calc R U . . .
C47 C 0.6890(3) 0.45922(19) 0.84792(19) 0.0726(12) Uani 1 1 d . . . . .
H47 H 0.656919 0.437634 0.816763 0.087 Uiso 1 1 calc R U . . .
C48 C 0.4646(2) 0.48128(11) 0.81563(12) 0.0345(6) Uani 1 1 d . . . . .
H48A H 0.471935 0.450378 0.845590 0.041 Uiso 1 1 calc R U . . .
H48B H 0.495204 0.464498 0.782007 0.041 Uiso 1 1 calc R U . . .
C49 C 0.2795(3) 0.41392(14) 0.76350(14) 0.0524(8) Uani 1 1 d . . . . .
H49A H 0.320101 0.405191 0.731291 0.079 Uiso 1 1 calc R U . . .
H49B H 0.206032 0.414818 0.750460 0.079 Uiso 1 1 calc R U . . .
H49C H 0.291648 0.382997 0.792536 0.079 Uiso 1 1 calc R U . . .
C50 C 0.2410(2) 0.50032(15) 0.85872(14) 0.0495(7) Uani 1 1 d . . . . .
H50A H 0.262781 0.471289 0.888261 0.074 Uiso 1 1 calc R U . . .
H50B H 0.167661 0.494649 0.847031 0.074 Uiso 1 1 calc R U . . .
H50C H 0.252045 0.540678 0.873719 0.074 Uiso 1 1 calc R U . . .
C51 C 0.2879(3) 0.55102(14) 0.74084(14) 0.0494(7) Uani 1 1 d . . . . .
H51A H 0.311561 0.589304 0.756951 0.074 Uiso 1 1 calc R U . . .
H51B H 0.213210 0.552498 0.731407 0.074 Uiso 1 1 calc R U . . .
H51C H 0.322734 0.542943 0.706344 0.074 Uiso 1 1 calc R U . . .
C52 C 0.49017(17) 0.70541(10) 0.67648(9) 0.0220(4) Uani 1 1 d . . . . .
C53 C 0.43952(17) 0.74423(10) 0.72216(10) 0.0238(5) Uani 1 1 d . . . . .
C54 C 0.33329(19) 0.74247(11) 0.73117(11) 0.0315(5) Uani 1 1 d . . . . .
H54 H 0.288154 0.718675 0.707055 0.038 Uiso 1 1 calc R U . . .
C55 C 0.2930(2) 0.77552(13) 0.77546(13) 0.0416(6) Uani 1 1 d . . . . .
H55 H 0.221304 0.773973 0.780383 0.050 Uiso 1 1 calc R U . . .
C56 C 0.3578(2) 0.81031(13) 0.81191(12) 0.0418(6) Uani 1 1 d . . . . .
H56 H 0.330733 0.832239 0.841703 0.050 Uiso 1 1 calc R U . . .
C57 C 0.4647(2) 0.81255(12) 0.80393(12) 0.0393(6) Uani 1 1 d . . . . .
H57 H 0.509515 0.836156 0.828429 0.047 Uiso 1 1 calc R U . . .
C58 C 0.50447(19) 0.77981(11) 0.75972(11) 0.0309(5) Uani 1 1 d . . . . .
H58 H 0.576166 0.781542 0.754909 0.037 Uiso 1 1 calc R U . . .
C59 C 0.55003(16) 0.74526(10) 0.63525(10) 0.0230(4) Uani 1 1 d . . . . .
C60 C 0.52771(19) 0.80629(10) 0.62454(10) 0.0283(5) Uani 1 1 d . . . . .
H60 H 0.476933 0.825675 0.644642 0.034 Uiso 1 1 calc R U . . .
C61 C 0.5806(2) 0.83862(12) 0.58407(11) 0.0358(6) Uani 1 1 d . . . . .
H61 H 0.564123 0.879245 0.576969 0.043 Uiso 1 1 calc R U . . .
C62 C 0.6572(2) 0.81089(12) 0.55438(11) 0.0372(6) Uani 1 1 d . . . . .
H62 H 0.692728 0.832760 0.527615 0.045 Uiso 1 1 calc R U . . .
C63 C 0.68074(19) 0.75028(12) 0.56473(11) 0.0331(5) Uani 1 1 d . . . . .
H63 H 0.732222 0.731249 0.544874 0.040 Uiso 1 1 calc R U . . .
C64 C 0.62769(17) 0.71812(11) 0.60457(10) 0.0269(5) Uani 1 1 d . . . . .
H64 H 0.644061 0.677409 0.611149 0.032 Uiso 1 1 calc R U . . .
C65 C 0.40803(18) 0.66798(10) 0.63837(10) 0.0260(5) Uani 1 1 d . . . . .
H65A H 0.362026 0.649875 0.665041 0.031 Uiso 1 1 calc R U . . .
H65B H 0.446852 0.634698 0.622734 0.031 Uiso 1 1 calc R U . . .
C66 C 0.2149(2) 0.63820(15) 0.56112(15) 0.0533(8) Uani 1 1 d . . . . .
H66A H 0.247848 0.600011 0.554004 0.080 Uiso 1 1 calc R U . . .
H66B H 0.169372 0.649485 0.527746 0.080 Uiso 1 1 calc R U . . .
H66C H 0.174302 0.634498 0.594192 0.080 Uiso 1 1 calc R U . . .
C67 C 0.2496(2) 0.77138(13) 0.58783(13) 0.0437(7) Uani 1 1 d . . . . .
H67A H 0.207974 0.767349 0.620419 0.066 Uiso 1 1 calc R U . . .
H67B H 0.204775 0.781557 0.553863 0.066 Uiso 1 1 calc R U . . .
H67C H 0.300869 0.802937 0.595459 0.066 Uiso 1 1 calc R U . . .
C68 C 0.3931(2) 0.70601(13) 0.50984(12) 0.0408(6) Uani 1 1 d . . . . .
H68A H 0.441459 0.739349 0.515142 0.061 Uiso 1 1 calc R U . . .
H68B H 0.344836 0.713561 0.476581 0.061 Uiso 1 1 calc R U . . .
H68C H 0.431425 0.669269 0.503977 0.061 Uiso 1 1 calc R U . . .
Li1 Li 0.5931(3) 0.65736(18) 0.78887(17) 0.0287(8) Uani 1 1 d . . . . .
Li2 Li 0.5591(3) 0.57883(16) 0.70984(17) 0.0261(8) Uani 1 1 d . . . . .
Li3 Li 0.7208(3) 0.56891(17) 0.78056(18) 0.0293(8) Uani 1 1 d . . . . .
Li4 Li 0.7100(3) 0.65432(17) 0.70721(17) 0.0270(8) 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 C14 1.891(2) . ?
Si1 C15 1.868(3) . ?
Si1 C16 1.870(3) . ?
Si1 C17 1.863(3) . ?
Si2 C31 1.882(3) . ?
Si2 C32 1.860(3) . ?
Si2 C33 1.867(3) . ?
Si2 C34 1.874(3) . ?
Si3 C48 1.881(3) . ?
Si3 C49 1.868(3) . ?
Si3 C50 1.861(3) . ?
Si3 C51 1.870(3) . ?
Si4 C65 1.892(2) . ?
Si4 C66 1.873(3) . ?
Si4 C67 1.872(3) . ?
Si4 C68 1.866(3) . ?
O1 C1 1.414(3) . ?
O1 Li1 1.903(4) . ?
O1 Li3 1.894(4) . ?
O1 Li4 1.936(4) . ?
O2 C18 1.403(3) . ?
O2 Li2 2.036(4) . ?
O2 Li3 1.917(4) . ?
O2 Li4 1.925(4) . ?
O3 C35 1.402(3) . ?
O3 Li1 1.947(4) . ?
O3 Li2 1.876(4) . ?
O3 Li3 2.010(4) . ?
O4 C52 1.410(3) . ?
O4 Li1 1.917(4) . ?
O4 Li2 1.908(4) . ?
O4 Li4 1.910(4) . ?
C1 C2 1.534(3) . ?
C1 C8 1.539(3) . ?
C1 C14 1.547(3) . ?
C2 C3 1.403(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(3) . ?
C8 C13 1.393(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(4) . ?
C9 Li4 2.725(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.534(3) . ?
C18 C25 1.554(3) . ?
C18 C31 1.556(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.387(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.400(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(4) . ?
C25 C30 1.389(4) . ?
C25 Li2 2.587(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(4) . ?
C26 Li2 2.676(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.538(4) . ?
C35 C42 1.555(4) . ?
C35 C48 1.553(3) . ?
C36 C37 1.399(4) . ?
C36 C41 1.389(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.396(5) . ?
C42 C47 1.390(5) . ?
C42 Li3 2.682(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.396(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.361(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.419(6) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.540(3) . ?
C52 C59 1.542(3) . ?
C52 C65 1.550(3) . ?
C53 C54 1.387(3) . ?
C53 C58 1.392(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.388(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.367(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.390(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.380(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.391(3) . ?
C59 C64 1.397(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.392(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.380(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.384(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.381(3) . ?
C64 H64 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
Li1 Li2 2.528(5) . ?
Li1 Li3 2.555(5) . ?
Li1 Li4 2.497(5) . ?
Li2 Li3 2.536(5) . ?
Li2 Li4 2.546(5) . ?
Li3 Li4 2.529(5) . ?

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
C15 Si1 C14 111.75(12) . . ?
C15 Si1 C16 107.33(15) . . ?
C16 Si1 C14 104.39(13) . . ?
C17 Si1 C14 115.99(12) . . ?
C17 Si1 C15 107.90(16) . . ?
C17 Si1 C16 109.11(15) . . ?
C32 Si2 C31 110.75(12) . . ?
C32 Si2 C33 109.85(15) . . ?
C32 Si2 C34 109.66(15) . . ?
C33 Si2 C31 105.32(13) . . ?
C33 Si2 C34 107.00(15) . . ?
C34 Si2 C31 114.06(13) . . ?
C49 Si3 C48 104.31(14) . . ?
C49 Si3 C51 110.26(15) . . ?
C50 Si3 C48 113.09(13) . . ?
C50 Si3 C49 106.08(14) . . ?
C50 Si3 C51 109.60(15) . . ?
C51 Si3 C48 113.13(13) . . ?
C66 Si4 C65 105.44(12) . . ?
C67 Si4 C65 116.51(12) . . ?
C67 Si4 C66 107.58(15) . . ?
C68 Si4 C65 109.99(12) . . ?
C68 Si4 C66 108.62(15) . . ?
C68 Si4 C67 108.42(13) . . ?
C1 O1 Li1 132.05(18) . . ?
C1 O1 Li3 135.84(18) . . ?
C1 O1 Li4 121.17(17) . . ?
Li1 O1 Li4 81.16(17) . . ?
Li3 O1 Li1 84.57(17) . . ?
Li3 O1 Li4 82.64(17) . . ?
C18 O2 Li2 110.26(17) . . ?
C18 O2 Li3 139.70(18) . . ?
C18 O2 Li4 137.09(18) . . ?
Li3 O2 Li2 79.75(17) . . ?
Li3 O2 Li4 82.32(17) . . ?
Li4 O2 Li2 79.96(16) . . ?
C35 O3 Li1 128.66(19) . . ?
C35 O3 Li2 145.64(19) . . ?
C35 O3 Li3 113.87(17) . . ?
Li1 O3 Li3 80.42(17) . . ?
Li2 O3 Li1 82.75(17) . . ?
Li2 O3 Li3 81.40(17) . . ?
C52 O4 Li1 128.82(17) . . ?
C52 O4 Li2 129.17(18) . . ?
C52 O4 Li4 132.89(17) . . ?
Li2 O4 Li1 82.75(17) . . ?
Li2 O4 Li4 83.68(17) . . ?
Li4 O4 Li1 81.49(17) . . ?
O1 C1 C2 109.61(17) . . ?
O1 C1 C8 105.89(17) . . ?
O1 C1 C14 109.49(18) . . ?
C2 C1 C8 112.18(18) . . ?
C2 C1 C14 106.46(18) . . ?
C8 C1 C14 113.19(18) . . ?
C3 C2 C1 123.6(2) . . ?
C7 C2 C1 118.7(2) . . ?
C7 C2 C3 117.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C1 118.7(2) . . ?
C13 C8 C1 123.7(2) . . ?
C13 C8 C9 117.2(2) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 Li4 81.01(16) . . ?
C10 C9 C8 122.2(2) . . ?
C10 C9 H9 118.9 . . ?
C10 C9 Li4 113.12(18) . . ?
Li4 C9 H9 75.8 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.8(2) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
Si1 C14 H14A 105.8 . . ?
Si1 C14 H14B 105.8 . . ?
C1 C14 Si1 126.06(16) . . ?
C1 C14 H14A 105.8 . . ?
C1 C14 H14B 105.8 . . ?
H14A C14 H14B 106.2 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 C19 113.79(18) . . ?
O2 C18 C25 106.26(17) . . ?
O2 C18 C31 110.77(19) . . ?
C19 C18 C25 109.00(19) . . ?
C19 C18 C31 106.75(18) . . ?
C25 C18 C31 110.27(19) . . ?
C20 C19 C18 120.8(2) . . ?
C24 C19 C18 121.7(2) . . ?
C24 C19 C20 117.5(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 120.9(2) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C18 C25 Li2 82.75(15) . . ?
C26 C25 C18 119.9(2) . . ?
C26 C25 Li2 78.22(16) . . ?
C30 C25 C18 122.7(2) . . ?
C30 C25 C26 117.0(2) . . ?
C30 C25 Li2 103.42(17) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 Li2 71.11(16) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C27 C26 Li2 107.92(19) . . ?
Li2 C26 H26 90.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.6(2) . . ?
C29 C30 H30 119.2 . . ?
Si2 C31 H31A 107.0 . . ?
Si2 C31 H31B 107.0 . . ?
C18 C31 Si2 121.21(17) . . ?
C18 C31 H31A 107.0 . . ?
C18 C31 H31B 107.0 . . ?
H31A C31 H31B 106.8 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 111.82(19) . . ?
O3 C35 C42 106.47(18) . . ?
O3 C35 C48 111.3(2) . . ?
C36 C35 C42 109.7(2) . . ?
C36 C35 C48 107.30(18) . . ?
C48 C35 C42 110.2(2) . . ?
C37 C36 C35 121.3(2) . . ?
C41 C36 C35 121.3(2) . . ?
C41 C36 C37 117.3(2) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.7(3) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 121.5(2) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C35 C42 Li3 80.83(16) . . ?
C43 C42 C35 121.6(3) . . ?
C43 C42 Li3 99.5(2) . . ?
C47 C42 C35 120.3(3) . . ?
C47 C42 C43 117.9(3) . . ?
C47 C42 Li3 85.3(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.5(5) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(6) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(4) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(5) . . ?
C47 C46 H46 119.6 . . ?
C42 C47 C46 119.7(5) . . ?
C42 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
Si3 C48 H48A 106.4 . . ?
Si3 C48 H48B 106.4 . . ?
C35 C48 Si3 123.57(17) . . ?
C35 C48 H48A 106.4 . . ?
C35 C48 H48B 106.4 . . ?
H48A C48 H48B 106.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C50 H50A 109.5 . . ?
Si3 C50 H50B 109.5 . . ?
Si3 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C52 C53 107.08(17) . . ?
O4 C52 C59 109.44(17) . . ?
O4 C52 C65 109.20(17) . . ?
C53 C52 C59 111.32(17) . . ?
C53 C52 C65 112.56(18) . . ?
C59 C52 C65 107.21(18) . . ?
C54 C53 C52 123.7(2) . . ?
C54 C53 C58 117.4(2) . . ?
C58 C53 C52 118.6(2) . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.3(2) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.3(2) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 119.3 . . ?
C57 C58 C53 121.4(2) . . ?
C57 C58 H58 119.3 . . ?
C60 C59 C52 123.7(2) . . ?
C60 C59 C64 117.8(2) . . ?
C64 C59 C52 118.4(2) . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.7(2) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.5(2) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.5(2) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.9(2) . . ?
C64 C63 H63 120.1 . . ?
C59 C64 H64 119.2 . . ?
C63 C64 C59 121.6(2) . . ?
C63 C64 H64 119.2 . . ?
Si4 C65 H65A 105.8 . . ?
Si4 C65 H65B 105.8 . . ?
C52 C65 Si4 126.14(16) . . ?
C52 C65 H65A 105.8 . . ?
C52 C65 H65B 105.8 . . ?
H65A C65 H65B 106.2 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si4 C67 H67A 109.5 . . ?
Si4 C67 H67B 109.5 . . ?
Si4 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si4 C68 H68A 109.5 . . ?
Si4 C68 H68B 109.5 . . ?
Si4 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O1 Li1 O3 97.86(19) . . ?
O1 Li1 O4 98.92(19) . . ?
O1 Li1 Li2 95.56(18) . . ?
O1 Li1 Li3 47.56(13) . . ?
O1 Li1 Li4 49.99(13) . . ?
O3 Li1 Li2 47.42(13) . . ?
O3 Li1 Li3 50.87(13) . . ?
O3 Li1 Li4 96.32(18) . . ?
O4 Li1 O3 95.13(18) . . ?
O4 Li1 Li2 48.47(13) . . ?
O4 Li1 Li3 94.69(18) . . ?
O4 Li1 Li4 49.14(13) . . ?
Li2 Li1 Li3 59.87(15) . . ?
Li4 Li1 Li2 60.89(15) . . ?
Li4 Li1 Li3 60.06(15) . . ?
O2 Li2 C25 60.21(12) . . ?
O2 Li2 C26 80.73(14) . . ?
O2 Li2 Li1 94.16(17) . . ?
O2 Li2 Li3 48.07(13) . . ?
O2 Li2 Li4 48.10(12) . . ?
O3 Li2 O2 99.30(18) . . ?
O3 Li2 O4 97.81(18) . . ?
O3 Li2 C25 135.68(19) . . ?
O3 Li2 C26 114.47(18) . . ?
O3 Li2 Li1 49.82(14) . . ?
O3 Li2 Li3 51.58(14) . . ?
O3 Li2 Li4 96.56(18) . . ?
O4 Li2 O2 95.69(17) . . ?
O4 Li2 C25 121.50(19) . . ?
O4 Li2 C26 147.7(2) . . ?
O4 Li2 Li1 48.78(13) . . ?
O4 Li2 Li3 95.51(17) . . ?
O4 Li2 Li4 48.20(13) . . ?
C25 Li2 C26 30.67(9) . . ?
Li1 Li2 C25 153.33(19) . . ?
Li1 Li2 C26 162.8(2) . . ?
Li1 Li2 Li3 60.60(15) . . ?
Li1 Li2 Li4 58.97(15) . . ?
Li3 Li2 C25 101.15(17) . . ?
Li3 Li2 C26 105.09(17) . . ?
Li3 Li2 Li4 59.67(15) . . ?
Li4 Li2 C25 95.58(16) . . ?
Li4 Li2 C26 124.30(18) . . ?
O1 Li3 O2 97.49(19) . . ?
O1 Li3 O3 96.03(18) . . ?
O1 Li3 C42 116.2(2) . . ?
O1 Li3 Li1 47.87(13) . . ?
O1 Li3 Li2 95.52(17) . . ?
O1 Li3 Li4 49.39(13) . . ?
O2 Li3 O3 98.84(18) . . ?
O2 Li3 C42 140.0(2) . . ?
O2 Li3 Li1 96.32(18) . . ?
O2 Li3 Li2 52.18(14) . . ?
O2 Li3 Li4 48.97(13) . . ?
O3 Li3 C42 58.63(12) . . ?
O3 Li3 Li1 48.72(13) . . ?
O3 Li3 Li2 47.01(13) . . ?
O3 Li3 Li4 93.74(17) . . ?
Li1 Li3 C42 91.40(17) . . ?
Li2 Li3 C42 101.02(17) . . ?
Li2 Li3 Li1 59.54(15) . . ?
Li4 Li3 C42 149.6(2) . . ?
Li4 Li3 Li1 58.85(15) . . ?
Li4 Li3 Li2 60.36(15) . . ?
O1 Li4 C9 76.44(14) . . ?
O1 Li4 Li1 48.85(13) . . ?
O1 Li4 Li2 94.15(17) . . ?
O1 Li4 Li3 47.97(13) . . ?
O2 Li4 O1 95.83(18) . . ?
O2 Li4 C9 143.85(19) . . ?
O2 Li4 Li1 98.01(18) . . ?
O2 Li4 Li2 51.93(13) . . ?
O2 Li4 Li3 48.72(13) . . ?
O4 Li4 O1 98.03(18) . . ?
O4 Li4 O2 99.41(18) . . ?
O4 Li4 C9 116.55(18) . . ?
O4 Li4 Li1 49.38(13) . . ?
O4 Li4 Li2 48.12(13) . . ?
O4 Li4 Li3 95.70(18) . . ?
Li1 Li4 C9 102.43(17) . . ?
Li1 Li4 Li2 60.15(15) . . ?
Li1 Li4 Li3 61.10(16) . . ?
Li2 Li4 C9 161.41(19) . . ?
Li3 Li4 C9 119.49(18) . . ?
Li3 Li4 Li2 59.97(15) . . ?

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
O1 C1 C2 C3 -142.8(2) . . . . ?
O1 C1 C2 C7 41.4(3) . . . . ?
O1 C1 C8 C9 65.3(2) . . . . ?
O1 C1 C8 C13 -107.1(2) . . . . ?
O1 C1 C14 Si1 -166.25(16) . . . . ?
O2 C18 C19 C20 -173.4(2) . . . . ?
O2 C18 C19 C24 9.3(3) . . . . ?
O2 C18 C25 C26 -77.6(2) . . . . ?
O2 C18 C25 C30 95.7(2) . . . . ?
O2 C18 C25 Li2 -5.66(17) . . . . ?
O2 C18 C31 Si2 -70.8(2) . . . . ?
O3 C35 C36 C37 -168.5(2) . . . . ?
O3 C35 C36 C41 15.3(3) . . . . ?
O3 C35 C42 C43 92.1(3) . . . . ?
O3 C35 C42 C47 -82.5(3) . . . . ?
O3 C35 C42 Li3 -3.40(19) . . . . ?
O3 C35 C48 Si3 -80.2(2) . . . . ?
O4 C52 C53 C54 -115.4(2) . . . . ?
O4 C52 C53 C58 59.5(3) . . . . ?
O4 C52 C59 C60 -142.4(2) . . . . ?
O4 C52 C59 C64 40.9(3) . . . . ?
O4 C52 C65 Si4 -163.15(16) . . . . ?
C1 O1 Li3 O2 -118.0(2) . . . . ?
C1 O1 Li3 O3 142.2(2) . . . . ?
C1 O1 Li3 C42 84.3(3) . . . . ?
C1 O1 Li3 Li1 150.2(3) . . . . ?
C1 O1 Li3 Li2 -170.5(2) . . . . ?
C1 O1 Li3 Li4 -128.0(3) . . . . ?
C1 C2 C3 C4 -175.0(2) . . . . ?
C1 C2 C7 C6 175.6(2) . . . . ?
C1 C8 C9 C10 -173.8(2) . . . . ?
C1 C8 C9 Li4 -62.1(2) . . . . ?
C1 C8 C13 C12 172.5(2) . . . . ?
C2 C1 C8 C9 -54.2(3) . . . . ?
C2 C1 C8 C13 133.4(2) . . . . ?
C2 C1 C14 Si1 -47.8(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C8 C1 C2 C3 -25.5(3) . . . . ?
C8 C1 C2 C7 158.7(2) . . . . ?
C8 C1 C14 Si1 75.9(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C8 C13 C12 0.0(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
C11 C12 C13 C8 1.2(4) . . . . ?
C13 C8 C9 C10 -1.0(3) . . . . ?
C13 C8 C9 Li4 110.8(2) . . . . ?
C14 C1 C2 C3 98.8(2) . . . . ?
C14 C1 C2 C7 -77.0(2) . . . . ?
C14 C1 C8 C9 -174.7(2) . . . . ?
C14 C1 C8 C13 12.9(3) . . . . ?
C15 Si1 C14 C1 74.8(2) . . . . ?
C16 Si1 C14 C1 -169.5(2) . . . . ?
C17 Si1 C14 C1 -49.5(2) . . . . ?
C18 C19 C20 C21 -177.0(2) . . . . ?
C18 C19 C24 C23 177.8(2) . . . . ?
C18 C25 C26 C27 174.3(2) . . . . ?
C18 C25 C26 Li2 74.4(2) . . . . ?
C18 C25 C30 C29 -174.2(2) . . . . ?
C19 C18 C25 C26 159.4(2) . . . . ?
C19 C18 C25 C30 -27.4(3) . . . . ?
C19 C18 C25 Li2 -128.67(18) . . . . ?
C19 C18 C31 Si2 53.6(2) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C20 C19 C24 C23 0.4(4) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C24 C19 C20 C21 0.4(4) . . . . ?
C25 C18 C19 C20 -55.0(3) . . . . ?
C25 C18 C19 C24 127.6(2) . . . . ?
C25 C18 C31 Si2 171.87(17) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C25 0.4(4) . . . . ?
C30 C25 C26 C27 0.7(4) . . . . ?
C30 C25 C26 Li2 -99.2(2) . . . . ?
C31 C18 C19 C20 64.1(3) . . . . ?
C31 C18 C19 C24 -113.3(2) . . . . ?
C31 C18 C25 C26 42.5(3) . . . . ?
C31 C18 C25 C30 -144.2(2) . . . . ?
C31 C18 C25 Li2 114.45(18) . . . . ?
C32 Si2 C31 C18 53.5(2) . . . . ?
C33 Si2 C31 C18 172.2(2) . . . . ?
C34 Si2 C31 C18 -70.8(2) . . . . ?
C35 O3 Li2 O2 -114.0(3) . . . . ?
C35 O3 Li2 O4 148.9(3) . . . . ?
C35 O3 Li2 C25 -57.6(5) . . . . ?
C35 O3 Li2 C26 -30.0(4) . . . . ?
C35 O3 Li2 Li1 158.4(3) . . . . ?
C35 O3 Li2 Li3 -120.3(3) . . . . ?
C35 O3 Li2 Li4 -162.5(3) . . . . ?
C35 C36 C37 C38 -177.8(2) . . . . ?
C35 C36 C41 C40 178.4(2) . . . . ?
C35 C42 C43 C44 -175.9(3) . . . . ?
C35 C42 C47 C46 175.3(3) . . . . ?
C36 C35 C42 C43 -29.1(3) . . . . ?
C36 C35 C42 C47 156.3(2) . . . . ?
C36 C35 C42 Li3 -124.59(18) . . . . ?
C36 C35 C48 Si3 42.4(3) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C36 C41 C40 2.0(4) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C38 C39 C40 C41 0.0(4) . . . . ?
C39 C40 C41 C36 -1.4(4) . . . . ?
C41 C36 C37 C38 -1.4(4) . . . . ?
C42 C35 C36 C37 -50.6(3) . . . . ?
C42 C35 C36 C41 133.2(2) . . . . ?
C42 C35 C48 Si3 161.86(19) . . . . ?
C42 C43 C44 C45 1.3(6) . . . . ?
C43 C42 C47 C46 0.5(5) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C44 C45 C46 C47 0.2(7) . . . . ?
C45 C46 C47 C42 0.0(6) . . . . ?
C47 C42 C43 C44 -1.2(5) . . . . ?
C48 C35 C36 C37 69.2(3) . . . . ?
C48 C35 C36 C41 -107.0(2) . . . . ?
C48 C35 C42 C43 -147.0(3) . . . . ?
C48 C35 C42 C47 38.4(3) . . . . ?
C48 C35 C42 Li3 117.44(19) . . . . ?
C49 Si3 C48 C35 172.6(2) . . . . ?
C50 Si3 C48 C35 -72.6(2) . . . . ?
C51 Si3 C48 C35 52.8(3) . . . . ?
C52 C53 C54 C55 175.8(2) . . . . ?
C52 C53 C58 C57 -175.8(2) . . . . ?
C52 C59 C60 C61 -176.0(2) . . . . ?
C52 C59 C64 C63 176.7(2) . . . . ?
C53 C52 C59 C60 -24.2(3) . . . . ?
C53 C52 C59 C64 159.1(2) . . . . ?
C53 C52 C65 Si4 78.1(2) . . . . ?
C53 C54 C55 C56 -0.7(4) . . . . ?
C54 C53 C58 C57 -0.6(4) . . . . ?
C54 C55 C56 C57 0.4(4) . . . . ?
C55 C56 C57 C58 -0.1(4) . . . . ?
C56 C57 C58 C53 0.3(4) . . . . ?
C58 C53 C54 C55 0.8(4) . . . . ?
C59 C52 C53 C54 125.0(2) . . . . ?
C59 C52 C53 C58 -60.1(3) . . . . ?
C59 C52 C65 Si4 -44.7(2) . . . . ?
C59 C60 C61 C62 -0.9(4) . . . . ?
C60 C59 C64 C63 -0.2(3) . . . . ?
C60 C61 C62 C63 0.6(4) . . . . ?
C61 C62 C63 C64 -0.1(4) . . . . ?
C62 C63 C64 C59 -0.1(4) . . . . ?
C64 C59 C60 C61 0.7(3) . . . . ?
C65 C52 C53 C54 4.6(3) . . . . ?
C65 C52 C53 C58 179.5(2) . . . . ?
C65 C52 C59 C60 99.3(2) . . . . ?
C65 C52 C59 C64 -77.4(2) . . . . ?
C66 Si4 C65 C52 -164.8(2) . . . . ?
C67 Si4 C65 C52 -45.6(2) . . . . ?
C68 Si4 C65 C52 78.2(2) . . . . ?
Li1 O1 C1 C2 2.1(3) . . . . ?
Li1 O1 C1 C8 -119.1(2) . . . . ?
Li1 O1 C1 C14 118.5(2) . . . . ?
Li1 O1 Li3 O2 91.77(19) . . . . ?
Li1 O1 Li3 O3 -8.01(18) . . . . ?
Li1 O1 Li3 C42 -65.9(2) . . . . ?
Li1 O1 Li3 Li2 39.26(18) . . . . ?
Li1 O1 Li3 Li4 81.76(17) . . . . ?
Li1 O3 C35 C36 27.8(3) . . . . ?
Li1 O3 C35 C42 -92.0(3) . . . . ?
Li1 O3 C35 C48 147.8(2) . . . . ?
Li1 O3 Li2 O2 87.60(17) . . . . ?
Li1 O3 Li2 O4 -9.51(17) . . . . ?
Li1 O3 Li2 C25 144.0(3) . . . . ?
Li1 O3 Li2 C26 171.6(2) . . . . ?
Li1 O3 Li2 Li3 81.34(17) . . . . ?
Li1 O3 Li2 Li4 39.07(17) . . . . ?
Li1 O4 C52 C53 0.4(3) . . . . ?
Li1 O4 C52 C59 121.2(2) . . . . ?
Li1 O4 C52 C65 -121.8(2) . . . . ?
Li2 O2 C18 C19 127.56(19) . . . . ?
Li2 O2 C18 C25 7.6(2) . . . . ?
Li2 O2 C18 C31 -112.2(2) . . . . ?
Li2 O3 C35 C36 -124.3(3) . . . . ?
Li2 O3 C35 C42 115.8(3) . . . . ?
Li2 O3 C35 C48 -4.3(4) . . . . ?
Li2 O4 C52 C53 116.9(2) . . . . ?
Li2 O4 C52 C59 -122.3(2) . . . . ?
Li2 O4 C52 C65 -5.2(3) . . . . ?
Li2 C25 C26 C27 99.9(3) . . . . ?
Li2 C25 C30 C29 -84.3(3) . . . . ?
Li2 C26 C27 C28 78.2(3) . . . . ?
Li3 O1 C1 C2 -136.2(2) . . . . ?
Li3 O1 C1 C8 102.6(3) . . . . ?
Li3 O1 C1 C14 -19.7(3) . . . . ?
Li3 O2 C18 C19 -134.3(3) . . . . ?
Li3 O2 C18 C25 105.8(3) . . . . ?
Li3 O2 C18 C31 -14.0(3) . . . . ?
Li3 O3 C35 C36 124.8(2) . . . . ?
Li3 O3 C35 C42 4.9(3) . . . . ?
Li3 O3 C35 C48 -115.3(2) . . . . ?
Li3 O3 Li2 O2 6.25(16) . . . . ?
Li3 O3 Li2 O4 -90.86(18) . . . . ?
Li3 O3 Li2 C25 62.7(3) . . . . ?
Li3 O3 Li2 C26 90.24(19) . . . . ?
Li3 O3 Li2 Li1 -81.34(17) . . . . ?
Li3 O3 Li2 Li4 -42.27(17) . . . . ?
Li3 C42 C43 C44 -90.9(3) . . . . ?
Li3 C42 C47 C46 98.8(3) . . . . ?
Li4 O1 C1 C2 109.8(2) . . . . ?
Li4 O1 C1 C8 -11.4(3) . . . . ?
Li4 O1 C1 C14 -133.8(2) . . . . ?
Li4 O1 Li3 O2 10.01(17) . . . . ?
Li4 O1 Li3 O3 -89.77(18) . . . . ?
Li4 O1 Li3 C42 -147.7(2) . . . . ?
Li4 O1 Li3 Li1 -81.76(17) . . . . ?
Li4 O1 Li3 Li2 -42.50(17) . . . . ?
Li4 O2 C18 C19 30.4(3) . . . . ?
Li4 O2 C18 C25 -89.5(3) . . . . ?
Li4 O2 C18 C31 150.7(2) . . . . ?
Li4 O4 C52 C53 -118.8(2) . . . . ?
Li4 O4 C52 C59 1.9(3) . . . . ?
Li4 O4 C52 C65 119.0(2) . . . . ?
Li4 C9 C10 C11 -93.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.866
_vrf_DIFMX02_elu210013_fa        
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: The peak in question appears to be related to the 
bond path of a pi...H interaction (< 3.0 ang.) and not an 
actual atom.
;
####################################################################### 
# 
# 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_elu210016
_database_code_depnum_ccdc_archive 'CCDC 2114460'
loop_
_audit_author_name
_audit_author_address
'Paul Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H40 Li2 N6'
_chemical_formula_sum            'C16 H40 Li2 N6'
_chemical_formula_weight         330.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H20 Li1 N3'
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'

_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                   15.6022(3)
_cell_length_b                   10.0920(2)
_cell_length_c                   14.6868(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.323(2)
_cell_angle_gamma                90
_cell_volume                     2154.24(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7077
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.5020
_cell_measurement_theta_min      5.2890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14540
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.614
_diffrn_reflns_theta_max         66.614
_diffrn_reflns_theta_min         5.336
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 115.00   1.00    4.00    --   42.24  57.00 -30.00  101
  2  ω      1.00  87.00   1.00    4.00    --   42.24-125.00 120.00   86
  3  ω    -30.00  70.00   1.00    4.00    --   42.24 -57.00-180.00  100
  4  ω      9.00 129.00   1.00   16.00    --   92.50 -88.00 -39.85  120
  5  ω     76.00 166.00   1.00   16.00    --   92.50 125.00 -60.00   90
  6  ω     64.00 169.00   1.00   16.00    --   92.50  30.00 -90.00  105
  7  ω      9.00 129.00   1.00   16.00    --   92.50 -88.00 142.79  120
  8  ω     64.00 169.00   1.00   16.00    --   92.50  30.00 -30.00  105
  9  ω     20.00 122.00   1.00   16.00    --   92.50 -61.00-180.00  102
 10  ω     11.00 145.00   1.00   16.00    --   92.50 -15.00  90.00  134
 11  ω      9.00 129.00   1.00   16.00    --   92.50 -88.00 -24.76  120
 12  ω     20.00 122.00   1.00   16.00    --   92.50 -61.00 -30.00  102
 13  ω     11.00 128.00   1.00   16.00    --   92.50 -86.00-108.01  117
 14  ω     19.00  87.00   1.00   16.00    --   92.50-125.00 -60.00   68
 15  ω     68.00 103.00   1.00   16.00    --   92.50 -88.00  45.47   35
 16  ω     15.00  67.00   1.00   16.00    --   92.50 -94.00  90.00   52
 17  ω    121.00 169.00   1.00   16.00    --   92.50  77.00 150.00   48
 18  ω     28.00  85.00   1.00   16.00    --   92.50 -53.00  69.00   57
 19  ω     91.00 116.00   1.00   16.00    --   92.50 -87.00-171.93   25
 20  ω     30.00  87.00   1.00   16.00    --   92.50-125.00  90.00   57
 21  ω     87.00 116.00   1.00   16.00    --   92.50 -45.00-180.00   29
 22  ω     79.00 105.00   1.00   16.00    --   92.50 -30.00 -60.00   26
 23  ω     85.00 110.00   1.00   16.00    --   92.50  45.00-180.00   25
 24  ω    133.00 159.00   1.00   16.00    --   92.50  45.00-180.00   26
 25  ω     44.00  86.00   1.00   16.00    --   92.50-125.00-180.00   42
 26  ω     17.00  60.00   1.00   16.00    --   92.50 -94.00 -30.00   43
 27  ω    113.00 139.00   1.00   16.00    --   92.50  77.00  90.00   26
 28  ω     84.00 110.00   1.00   16.00    --   92.50 -77.00-180.00   26
 29  ω     22.00  48.00   1.00   16.00    --   92.50 -84.00 110.32   26
 30  ω     94.00 120.00   1.00   16.00    --   92.50 -84.00 110.32   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0105032000
_diffrn_orient_matrix_UB_12      -0.0699546000
_diffrn_orient_matrix_UB_13      0.0966941000
_diffrn_orient_matrix_UB_21      0.0555838500
_diffrn_orient_matrix_UB_22      -0.1114937500
_diffrn_orient_matrix_UB_23      -0.0244475000
_diffrn_orient_matrix_UB_31      0.0896307000
_diffrn_orient_matrix_UB_32      0.0773848000
_diffrn_orient_matrix_UB_33      0.0522112000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1700
_reflns_number_total             1902
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.045
_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)+(0.0599P)²+0.9847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_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
N1 N 0.57823(7) 0.85688(10) 0.37429(7) 0.0286(3) Uani 1 1 d . . . . .
N2 N 0.45048(6) 0.63363(9) 0.33109(7) 0.0248(3) Uani 1 1 d . . . . .
N3 N 0.37787(7) 0.40581(10) 0.20545(7) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.58066(9) 0.75426(12) 0.44685(8) 0.0317(3) Uani 1 1 d . . . . .
H1A H 0.602064 0.793984 0.511407 0.038 Uiso 1 1 calc R U . . .
H1B H 0.624492 0.686295 0.446467 0.038 Uiso 1 1 calc R U . . .
C2 C 0.48802(9) 0.69031(12) 0.42760(8) 0.0304(3) Uani 1 1 d . . . . .
H2A H 0.494539 0.621413 0.475713 0.036 Uiso 1 1 calc R U . . .
H2B H 0.445652 0.756221 0.434750 0.036 Uiso 1 1 calc R U . . .
C3 C 0.36090(8) 0.58077(13) 0.31725(9) 0.0313(3) Uani 1 1 d . . . . .
H3A H 0.320763 0.652386 0.320803 0.038 Uiso 1 1 calc R U . . .
H3B H 0.366129 0.518881 0.369535 0.038 Uiso 1 1 calc R U . . .
C4 C 0.31831(8) 0.51060(13) 0.21969(9) 0.0313(3) Uani 1 1 d . . . . .
H4A H 0.260106 0.471841 0.215525 0.038 Uiso 1 1 calc R U . . .
H4B H 0.305772 0.575120 0.167491 0.038 Uiso 1 1 calc R U . . .
C5 C 0.67159(10) 0.89511(16) 0.38490(11) 0.0461(4) Uani 1 1 d . . . . .
H5A H 0.702844 0.930403 0.449200 0.069 Uiso 1 1 calc R U . . .
H5B H 0.669149 0.961230 0.337023 0.069 Uiso 1 1 calc R U . . .
H5C H 0.704189 0.818853 0.375448 0.069 Uiso 1 1 calc R U . . .
C6 C 0.52771(11) 0.97312(13) 0.38549(11) 0.0438(4) Uani 1 1 d . . . . .
H6A H 0.465293 0.948756 0.374677 0.066 Uiso 1 1 calc R U . . .
H6B H 0.528344 1.039305 0.338792 0.066 Uiso 1 1 calc R U . . .
H6C H 0.556180 1.007955 0.450395 0.066 Uiso 1 1 calc R U . . .
C7 C 0.33919(10) 0.35394(14) 0.10573(9) 0.0386(3) Uani 1 1 d . . . . .
H7A H 0.278970 0.318622 0.093986 0.058 Uiso 1 1 calc R U . . .
H7B H 0.378282 0.285090 0.097655 0.058 Uiso 1 1 calc R U . . .
H7C H 0.334923 0.424073 0.060129 0.058 Uiso 1 1 calc R U . . .
C8 C 0.38943(10) 0.29845(13) 0.27582(10) 0.0371(3) Uani 1 1 d . . . . .
H8A H 0.421983 0.330936 0.340711 0.056 Uiso 1 1 calc R U . . .
H8B H 0.423793 0.227682 0.261684 0.056 Uiso 1 1 calc R U . . .
H8C H 0.330109 0.266270 0.271267 0.056 Uiso 1 1 calc R U . . .
Li1 Li 0.500000 0.7505(3) 0.250000 0.0269(6) Uani 1 2 d S T P . .
Li2 Li 0.500000 0.5151(3) 0.250000 0.0262(6) Uani 1 2 d S T P . .


_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
N1 C1 1.4766(15) . ?
N1 C5 1.4594(17) . ?
N1 C6 1.4556(17) . ?
N1 Li1 2.0864(17) . ?
N2 C2 1.4406(15) . ?
N2 C3 1.4397(15) . ?
N2 Li1 2.0192(18) . ?
N2 Li2 2.0286(19) . ?
N3 C4 1.4722(16) . ?
N3 C7 1.4630(15) . ?
N3 C8 1.4626(16) . ?
N3 Li2 2.0903(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.5128(18) . ?
C1 Li1 2.7014(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 Li1 2.7500(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5177(18) . ?
C3 Li2 2.7720(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 Li2 2.7053(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
Li1 Li2 2.376(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
C1 N1 Li1 97.13(9) . . ?
C5 N1 C1 110.22(11) . . ?
C5 N1 Li1 118.23(8) . . ?
C6 N1 C1 110.89(10) . . ?
C6 N1 C5 109.59(11) . . ?
C6 N1 Li1 110.17(10) . . ?
C2 N2 Li1 104.03(8) . . ?
C2 N2 Li2 134.94(8) . . ?
C3 N2 C2 108.21(9) . . ?
C3 N2 Li1 133.89(8) . . ?
C3 N2 Li2 104.84(8) . . ?
Li1 N2 Li2 71.89(9) . . ?
C4 N3 Li2 97.30(9) . . ?
C7 N3 C4 110.32(10) . . ?
C7 N3 Li2 119.97(8) . . ?
C8 N3 C4 110.72(10) . . ?
C8 N3 C7 110.02(10) . . ?
C8 N3 Li2 107.80(9) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.09(10) . . ?
N1 C1 Li1 50.03(7) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C2 C1 Li1 75.66(7) . . ?
Li1 C1 H1A 155.9 . . ?
Li1 C1 H1B 92.2 . . ?
N2 C2 C1 111.86(9) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
N2 C2 Li1 45.43(7) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 Li1 72.13(6) . . ?
H2A C2 H2B 107.9 . . ?
Li1 C2 H2A 145.5 . . ?
Li1 C2 H2B 103.6 . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C4 112.06(9) . . ?
N2 C3 Li2 45.02(7) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C4 C3 Li2 71.51(7) . . ?
Li2 C3 H3A 143.3 . . ?
Li2 C3 H3B 106.1 . . ?
N3 C4 C3 112.77(10) . . ?
N3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
N3 C4 Li2 50.03(8) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 Li2 76.35(7) . . ?
H4A C4 H4B 107.8 . . ?
Li2 C4 H4A 156.6 . . ?
Li2 C4 H4B 91.0 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 Li1 N1 118.10(14) . 2_655 ?
N1 Li1 C1 145.68(12) 2_655 . ?
N1 Li1 C1 145.68(12) . 2_655 ?
N1 Li1 C1 32.85(4) 2_655 2_655 ?
N1 Li1 C1 32.85(4) . . ?
N1 Li1 C2 60.25(4) 2_655 2_655 ?
N1 Li1 C2 136.36(6) 2_655 . ?
N1 Li1 C2 60.25(4) . . ?
N1 Li1 C2 136.36(6) . 2_655 ?
N1 Li1 Li2 120.95(7) 2_655 . ?
N1 Li1 Li2 120.95(7) . . ?
N2 Li1 N1 126.09(4) 2_655 . ?
N2 Li1 N1 126.09(4) . 2_655 ?
N2 Li1 N1 90.69(4) 2_655 2_655 ?
N2 Li1 N1 90.69(4) . . ?
N2 Li1 N2 108.48(13) 2_655 . ?
N2 Li1 C1 60.40(4) . . ?
N2 Li1 C1 120.67(7) 2_655 . ?
N2 Li1 C1 120.67(7) . 2_655 ?
N2 Li1 C1 60.40(4) 2_655 2_655 ?
N2 Li1 C2 127.07(11) . 2_655 ?
N2 Li1 C2 30.55(4) . . ?
N2 Li1 C2 127.07(11) 2_655 . ?
N2 Li1 C2 30.55(4) 2_655 2_655 ?
N2 Li1 Li2 54.24(7) . . ?
N2 Li1 Li2 54.24(7) 2_655 . ?
C1 Li1 C1 178.41(13) . 2_655 ?
C1 Li1 C2 148.46(6) 2_655 . ?
C1 Li1 C2 148.46(6) . 2_655 ?
C1 Li1 C2 32.21(4) 2_655 2_655 ?
C1 Li1 C2 32.21(4) . . ?
C2 Li1 C2 154.46(12) 2_655 . ?
Li2 Li1 C1 90.79(6) . . ?
Li2 Li1 C1 90.79(6) . 2_655 ?
Li2 Li1 C2 77.23(6) . . ?
Li2 Li1 C2 77.23(6) . 2_655 ?
N2 Li2 N2 107.75(13) . 2_655 ?
N2 Li2 N3 128.75(4) 2_655 . ?
N2 Li2 N3 89.80(4) . . ?
N2 Li2 N3 128.75(4) . 2_655 ?
N2 Li2 N3 89.80(4) 2_655 2_655 ?
N2 Li2 C3 125.66(11) 2_655 . ?
N2 Li2 C3 30.14(4) . . ?
N2 Li2 C3 30.14(4) 2_655 2_655 ?
N2 Li2 C3 125.66(11) . 2_655 ?
N2 Li2 C4 120.89(7) 2_655 . ?
N2 Li2 C4 60.43(4) 2_655 2_655 ?
N2 Li2 C4 120.89(7) . 2_655 ?
N2 Li2 C4 60.43(4) . . ?
N2 Li2 Li1 53.87(7) . . ?
N2 Li2 Li1 53.87(7) 2_655 . ?
N3 Li2 N3 116.29(14) . 2_655 ?
N3 Li2 C3 139.23(6) 2_655 . ?
N3 Li2 C3 59.66(4) . . ?
N3 Li2 C3 59.66(4) 2_655 2_655 ?
N3 Li2 C3 139.23(6) . 2_655 ?
N3 Li2 C4 145.49(12) 2_655 . ?
N3 Li2 C4 32.67(4) . . ?
N3 Li2 C4 145.49(12) . 2_655 ?
N3 Li2 C4 32.67(4) 2_655 2_655 ?
N3 Li2 Li1 121.85(7) . . ?
N3 Li2 Li1 121.85(7) 2_655 . ?
C3 Li2 C3 152.34(12) 2_655 . ?
C4 Li2 C3 32.14(4) . . ?
C4 Li2 C3 148.73(6) 2_655 . ?
C4 Li2 C3 32.14(4) 2_655 2_655 ?
C4 Li2 C3 148.73(6) . 2_655 ?
C4 Li2 C4 178.07(13) . 2_655 ?
Li1 Li2 C3 76.17(6) . . ?
Li1 Li2 C3 76.17(6) . 2_655 ?
Li1 Li2 C4 90.97(6) . . ?
Li1 Li2 C4 90.97(6) . 2_655 ?

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 C1 C2 N2 56.42(13) . . . . ?
N1 C1 C2 Li1 33.92(9) . . . . ?
N2 C3 C4 N3 55.04(14) . . . . ?
N2 C3 C4 Li2 20.02(10) . . . . ?
C2 N2 C3 C4 -176.23(10) . . . . ?
C2 N2 C3 Li2 -148.92(12) . . . . ?
C3 N2 C2 C1 -177.31(10) . . . . ?
C3 N2 C2 Li1 -146.57(12) . . . . ?
C5 N1 C1 C2 -168.52(11) . . . . ?
C5 N1 C1 Li1 -123.65(11) . . . . ?
C6 N1 C1 C2 69.94(13) . . . . ?
C6 N1 C1 Li1 114.82(11) . . . . ?
C7 N3 C4 C3 -172.46(10) . . . . ?
C7 N3 C4 Li2 -125.76(10) . . . . ?
C8 N3 C4 C3 65.51(13) . . . . ?
C8 N3 C4 Li2 112.20(10) . . . . ?
Li1 N1 C1 C2 -44.87(10) . . . . ?
Li1 N2 C2 C1 -30.75(12) . . . . ?
Li1 N2 C3 C4 51.65(17) . . . . ?
Li1 N2 C3 Li2 78.96(13) . . . . ?
Li1 C1 C2 N2 22.50(10) . . . . ?
Li2 N2 C2 C1 47.51(17) . . . . ?
Li2 N2 C2 Li1 78.26(13) . . . . ?
Li2 N2 C3 C4 -27.31(12) . . . . ?
Li2 N3 C4 C3 -46.70(10) . . . . ?
Li2 C3 C4 N3 35.03(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.872
####################################################################### 
# 
# 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_elu210008
_database_code_depnum_ccdc_archive 'CCDC 2114458'
loop_
_audit_author_name
_audit_author_address
'Paul Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H52 Li2 N6 O2 Si2'
_chemical_formula_sum            'C20 H52 Li2 N6 O2 Si2'
_chemical_formula_weight         478.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H20 Si1 O1 Li1 N3'
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'

_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                   16.9028(5)
_cell_length_b                   8.8805(3)
_cell_length_c                   19.9387(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.353(4)
_cell_angle_gamma                90
_cell_volume                     2840.66(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5113
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.4170
_cell_measurement_theta_min      4.6510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.77678
_exptl_absorpt_correction_T_min  0.76538
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1409
-1 0 0 0.0599
0 0 1 0.0573
0 0 -1 0.1203
0 1 1 0.1916
0 -1 -1 0.0726
1 1 -1 0.2508
-1 1 1 0.1622
-1 0 1 0.0594
1 0 -1 0.2068
2 -1 -1 0.1482

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_size_rad          0.132
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9998 0.0003 -0.0006 0.0851 0.0218 -0.0386
-0.9998 -0.0003 0.0006 -0.0851 -0.0218 0.0386
0.0003 0.0004 0.9995 0.0243 0.0715 0.0303
-0.0003 -0.0004 -0.9995 -0.0243 -0.0715 -0.0303
-0.0012 0.9997 0.9975 -0.0557 0.1537 -0.0996
0.0012 -0.9997 -0.9975 0.0557 -0.1537 0.0996
0.9981 0.9992 -1.0020 -0.0192 0.0325 -0.1989
-1.0010 0.9994 0.9981 -0.1409 0.1319 -0.0610
-0.9995 0.0001 1.0001 -0.0608 0.0497 0.0689
0.9995 -0.0001 -1.0001 0.0608 -0.0497 -0.0689
2.0008 -0.9992 -0.9986 0.2260 -0.1100 0.0224

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10127
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.661
_diffrn_reflns_theta_max         66.661
_diffrn_reflns_theta_min         4.673
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  70.00   1.00    1.00    --   42.11 -55.00  62.00  100
  2  ω     20.00 120.00   1.00    4.00    --   92.50 -55.00  62.00  100
  3  ω     65.00 165.00   1.00    4.00    --   92.50  55.00-154.00  100
  4  ω    -98.00 -22.00   1.00    1.00    --  -42.11 125.00-180.00   76
  5  ω     14.00 114.00   1.00    1.00    --   42.11  55.00-154.00  100
  6  ω     64.00 169.00   1.00    4.00    --   92.50  30.00 150.00  105
  7  ω     68.00 167.00   1.00    4.00    --   92.50  30.00 -30.00   99
  8  ω    116.00 160.00   1.00    4.00    --   92.50  45.00-180.00   44
  9  ω     78.00 168.00   1.00    4.00    --   92.50  30.00  90.00   90
 10  ω    139.00 165.00   1.00    4.00    --   92.50  77.00 150.00   26
 11  ω    103.00 165.00   1.00    4.00    --   92.50 125.00  90.00   62
 12  ω     15.00  58.00   1.00    4.00    --   92.50 -90.00 -80.29   43
 13  ω     33.00  59.00   1.00    4.00    --   92.50 -86.00 146.94   26
 14  ω     69.00 128.00   1.00    4.00    --   92.50 -86.00 146.94   59
 15  ω     19.00  45.00   1.00    4.00    --   92.50-125.00 -90.00   26
 16  ω     80.00 114.00   1.00    4.00    --   92.50  77.00 150.00   34
 17  ω     46.00  71.00   1.00    4.00    --   92.50-125.00   0.00   25
 18  ω     36.00  75.00   1.00    4.00    --   92.50-125.00 -30.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0851873000
_diffrn_orient_matrix_UB_12      -0.0799156000
_diffrn_orient_matrix_UB_13      0.0243112000
_diffrn_orient_matrix_UB_21      0.0218634000
_diffrn_orient_matrix_UB_22      0.0824436000
_diffrn_orient_matrix_UB_23      0.0715072000
_diffrn_orient_matrix_UB_31      -0.0385780000
_diffrn_orient_matrix_UB_32      -0.1300055000
_diffrn_orient_matrix_UB_33      0.0303880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2120
_reflns_number_total             2503
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.052
_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)+(0.0746P)²+0.6536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.18348(3) 0.39780(5) 0.59892(2) 0.02122(19) Uani 1 1 d . . . . .
O1 O 0.19341(7) 0.31614(14) 0.53166(6) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.27789(9) 0.40473(16) 0.66836(8) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.34385(9) 0.09029(16) 0.64586(8) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.40284(9) 0.43487(17) 0.59011(8) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.30471(12) 0.2871(2) 0.72139(9) 0.0288(4) Uani 1 1 d . . . . .
H1A H 0.255571 0.232064 0.722550 0.035 Uiso 1 1 calc R U . . .
H1B H 0.327808 0.335335 0.767043 0.035 Uiso 1 1 calc R U . . .
C2 C 0.36878(12) 0.1721(2) 0.71309(10) 0.0295(4) Uani 1 1 d . . . . .
H2A H 0.420703 0.224235 0.717940 0.035 Uiso 1 1 calc R U . . .
H2B H 0.379344 0.099586 0.751298 0.035 Uiso 1 1 calc R U . . .
C3 C 0.27664(13) -0.0155(2) 0.64356(13) 0.0409(5) Uani 1 1 d . . . . .
H3A H 0.294947 -0.084166 0.682587 0.061 Uiso 1 1 calc R U . . .
H3B H 0.262016 -0.070863 0.600009 0.061 Uiso 1 1 calc R U . . .
H3C H 0.228868 0.039156 0.646562 0.061 Uiso 1 1 calc R U . . .
C4 C 0.41472(13) 0.0035(2) 0.63900(12) 0.0370(5) Uani 1 1 d . . . . .
H4A H 0.460233 0.070341 0.641663 0.056 Uiso 1 1 calc R U . . .
H4B H 0.398556 -0.047739 0.594325 0.056 Uiso 1 1 calc R U . . .
H4C H 0.431760 -0.069045 0.676523 0.056 Uiso 1 1 calc R U . . .
C5 C 0.33485(12) 0.5312(2) 0.67702(11) 0.0302(4) Uani 1 1 d . . . . .
H5A H 0.349665 0.564904 0.725691 0.036 Uiso 1 1 calc R U . . .
H5B H 0.305104 0.613097 0.647522 0.036 Uiso 1 1 calc R U . . .
C6 C 0.41589(11) 0.5037(2) 0.65940(10) 0.0305(4) Uani 1 1 d . . . . .
H6A H 0.444415 0.599074 0.661059 0.037 Uiso 1 1 calc R U . . .
H6B H 0.451888 0.438845 0.695339 0.037 Uiso 1 1 calc R U . . .
C7 C 0.36762(14) 0.5425(3) 0.53353(12) 0.0395(5) Uani 1 1 d . . . . .
H7A H 0.403554 0.628614 0.539910 0.059 Uiso 1 1 calc R U . . .
H7B H 0.313616 0.573668 0.534509 0.059 Uiso 1 1 calc R U . . .
H7C H 0.362461 0.496129 0.488857 0.059 Uiso 1 1 calc R U . . .
C8 C 0.48217(12) 0.3808(2) 0.58368(12) 0.0354(5) Uani 1 1 d . . . . .
H8A H 0.518577 0.464789 0.585670 0.053 Uiso 1 1 calc R U . . .
H8B H 0.472084 0.329398 0.539405 0.053 Uiso 1 1 calc R U . . .
H8C H 0.507745 0.312721 0.621748 0.053 Uiso 1 1 calc R U . . .
C9 C 0.10466(11) 0.3018(2) 0.63309(11) 0.0318(4) Uani 1 1 d . . . . .
H9A H 0.050275 0.310986 0.598904 0.048 Uiso 1 1 calc R U . . .
H9B H 0.104717 0.348183 0.676591 0.048 Uiso 1 1 calc R U . . .
H9C H 0.118747 0.197179 0.641207 0.048 Uiso 1 1 calc R U . . .
C10 C 0.14555(13) 0.5968(2) 0.57912(11) 0.0346(5) Uani 1 1 d . . . . .
H10A H 0.180378 0.649074 0.556932 0.052 Uiso 1 1 calc R U . . .
H10B H 0.147761 0.646947 0.622336 0.052 Uiso 1 1 calc R U . . .
H10C H 0.089150 0.596119 0.547993 0.052 Uiso 1 1 calc R U . . .
Li1 Li 0.19171(17) 0.2486(3) 0.44336(15) 0.0245(6) 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 O1 1.5794(13) . ?
Si1 N1 1.7539(16) . ?
Si1 C9 1.8809(19) . ?
Si1 C10 1.879(2) . ?
Si1 Li1 2.823(3) 7_556 ?
O1 Li1 1.851(3) . ?
O1 Li1 1.934(3) 7_556 ?
N1 C1 1.454(2) . ?
N1 C5 1.454(2) . ?
N2 C2 1.465(2) . ?
N2 C3 1.464(3) . ?
N2 C4 1.467(2) . ?
N2 Li1 2.213(3) 7_556 ?
N3 C6 1.463(2) . ?
N3 C7 1.455(3) . ?
N3 C8 1.468(2) . ?
N3 Li1 2.232(3) 7_556 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.535(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.537(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
Li1 Li1 2.486(6) 7_556 ?

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
O1 Si1 N1 111.89(7) . . ?
O1 Si1 C9 112.10(8) . . ?
O1 Si1 C10 111.96(8) . . ?
N1 Si1 C9 107.59(8) . . ?
N1 Si1 C10 107.35(8) . . ?
N1 Si1 Li1 70.86(8) . 7_556 ?
C9 Si1 Li1 125.48(9) . 7_556 ?
C10 Si1 C9 105.59(9) . . ?
C10 Si1 Li1 127.45(9) . 7_556 ?
Si1 O1 Li1 169.16(12) . . ?
Si1 O1 Li1 106.52(11) . 7_556 ?
Li1 O1 Li1 82.08(13) . 7_556 ?
C1 N1 Si1 123.14(12) . . ?
C1 N1 C5 115.21(15) . . ?
C5 N1 Si1 121.65(12) . . ?
C2 N2 C4 109.75(15) . . ?
C2 N2 Li1 110.01(13) . 7_556 ?
C3 N2 C2 110.10(16) . . ?
C3 N2 C4 107.95(15) . . ?
C3 N2 Li1 112.20(14) . 7_556 ?
C4 N2 Li1 106.73(14) . 7_556 ?
C6 N3 C8 110.44(15) . . ?
C6 N3 Li1 117.92(13) . 7_556 ?
C7 N3 C6 111.17(16) . . ?
C7 N3 C8 108.02(15) . . ?
C7 N3 Li1 99.67(14) . 7_556 ?
C8 N3 Li1 108.83(14) . 7_556 ?
N1 C1 H1A 107.8 . . ?
N1 C1 H1B 107.8 . . ?
N1 C1 C2 117.95(15) . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
N2 C2 C1 114.78(15) . . ?
N2 C2 H2A 108.6 . . ?
N2 C2 H2B 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.0 . . ?
N1 C5 H5B 108.0 . . ?
N1 C5 C6 117.02(16) . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
N3 C6 C5 113.71(14) . . ?
N3 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 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 . . ?
O1 Li1 Si1 130.07(13) . 7_556 ?
O1 Li1 Si1 32.43(6) 7_556 7_556 ?
O1 Li1 O1 97.92(13) . 7_556 ?
O1 Li1 N2 118.29(15) . 7_556 ?
O1 Li1 N2 113.32(15) 7_556 7_556 ?
O1 Li1 N3 115.22(15) 7_556 7_556 ?
O1 Li1 N3 108.41(14) . 7_556 ?
O1 Li1 Li1 50.39(11) . 7_556 ?
O1 Li1 Li1 47.52(10) 7_556 7_556 ?
N2 Li1 Si1 95.57(11) 7_556 7_556 ?
N2 Li1 N3 104.11(13) 7_556 7_556 ?
N2 Li1 Li1 131.4(2) 7_556 7_556 ?
N3 Li1 Si1 96.11(11) 7_556 7_556 ?
N3 Li1 Li1 124.5(2) 7_556 7_556 ?
Li1 Li1 Si1 79.79(13) 7_556 7_556 ?

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 O1 Li1 Si1 147.9(5) . . . 7_556 ?
Si1 O1 Li1 O1 143.2(6) . . . 7_556 ?
Si1 O1 Li1 N2 21.2(7) . . . 7_556 ?
Si1 O1 Li1 N3 -96.9(6) . . . 7_556 ?
Si1 O1 Li1 Li1 143.2(6) . . . 7_556 ?
Si1 N1 C1 C2 100.34(18) . . . . ?
Si1 N1 C5 C6 -107.69(17) . . . . ?
O1 Si1 N1 C1 -89.38(15) . . . . ?
O1 Si1 N1 C5 91.20(14) . . . . ?
N1 Si1 O1 Li1 1.79(13) . . . 7_556 ?
N1 Si1 O1 Li1 -139.9(6) . . . . ?
N1 C1 C2 N2 -56.8(2) . . . . ?
N1 C5 C6 N3 50.8(2) . . . . ?
C1 N1 C5 C6 72.8(2) . . . . ?
C3 N2 C2 C1 -70.8(2) . . . . ?
C4 N2 C2 C1 170.52(16) . . . . ?
C5 N1 C1 C2 -80.2(2) . . . . ?
C7 N3 C6 C5 73.0(2) . . . . ?
C8 N3 C6 C5 -167.07(16) . . . . ?
C9 Si1 O1 Li1 -119.18(12) . . . 7_556 ?
C9 Si1 O1 Li1 99.1(6) . . . . ?
C9 Si1 N1 C1 34.18(16) . . . . ?
C9 Si1 N1 C5 -145.25(14) . . . . ?
C10 Si1 O1 Li1 -19.4(7) . . . . ?
C10 Si1 O1 Li1 122.36(13) . . . 7_556 ?
C10 Si1 N1 C1 147.41(14) . . . . ?
C10 Si1 N1 C5 -32.02(16) . . . . ?
Li1 Si1 O1 Li1 -141.7(6) 7_556 . . . ?
Li1 Si1 N1 C1 -88.13(15) 7_556 . . . ?
Li1 Si1 N1 C5 92.44(15) 7_556 . . . ?
Li1 O1 Li1 Si1 4.73(9) 7_556 . . 7_556 ?
Li1 O1 Li1 O1 0.000(0) 7_556 . . 7_556 ?
Li1 O1 Li1 N2 -121.9(2) 7_556 . . 7_556 ?
Li1 O1 Li1 N3 119.98(19) 7_556 . . 7_556 ?
Li1 N2 C2 C1 53.4(2) 7_556 . . . ?
Li1 N3 C6 C5 -41.1(2) 7_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.820
