# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_AND002
_database_code_depnum_ccdc_archive 'CCDC 2365242'
loop_
_audit_author_name
_audit_author_address
'Lev N. Zakharov'
;Oregon State University
United States of America
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H64 N6 Ti'
_chemical_formula_sum            'C30 H64 N6 Ti'
_chemical_formula_weight         556.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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                   14.2580(2)
_cell_length_b                   11.6722(2)
_cell_length_c                   20.5507(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.841(2)
_cell_angle_gamma                90
_cell_volume                     3273.41(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      77.3310
_cell_measurement_theta_min      3.2450
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    2.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a 
(Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.758
_diffrn_reflns_theta_min         3.238
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'XtaLAB SynergyS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5634
_reflns_number_total             6732
_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, Rigaku, 2022)'
_computing_data_collection       'CrysAlisPro, Rigaku, 2022)'
_computing_data_reduction        'CrysAlisPro, Rigaku, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         6732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+3.0603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
Ti1 Ti 0.28113(2) 0.79814(3) 0.65589(2) 0.01774(9) Uani 1 1 d . . . . .
N1 N 0.29359(13) 0.98177(15) 0.69009(9) 0.0280(4) Uani 1 1 d . . . . .
N2 N 0.36745(12) 0.78422(15) 0.76604(8) 0.0248(4) Uani 1 1 d . . . . .
N3 N 0.15432(12) 0.82052(14) 0.68358(8) 0.0240(4) Uani 1 1 d . . . . .
N4 N 0.24058(12) 0.87938(15) 0.56786(8) 0.0240(4) Uani 1 1 d . . . . .
N5 N 0.42483(11) 0.80403(15) 0.65171(8) 0.0242(3) Uani 1 1 d . . . . .
N6 N 0.27318(11) 0.63150(14) 0.67161(8) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.3676(2) 0.9942(2) 0.75724(13) 0.0395(6) Uani 1 1 d . . . . .
C2 C 0.36481(19) 0.8930(2) 0.80268(12) 0.0372(5) Uani 1 1 d . . . . .
C3 C 0.19518(18) 1.0221(2) 0.69125(14) 0.0362(5) Uani 1 1 d . . . . .
C4 C 0.13738(17) 0.9289(2) 0.71264(13) 0.0333(5) Uani 1 1 d . . . . .
C5 C 0.09038(15) 0.73235(19) 0.69737(11) 0.0270(4) Uani 1 1 d . . . . .
C6 C -0.02345(15) 0.7387(2) 0.66427(12) 0.0320(5) Uani 1 1 d . . . . .
C7 C -0.0613(2) 0.6166(3) 0.6664(2) 0.0564(8) Uani 1 1 d . . . . .
C8 C -0.04843(17) 0.7787(2) 0.59085(12) 0.0366(5) Uani 1 1 d . . . . .
C9 C -0.07524(18) 0.8144(3) 0.70408(13) 0.0433(6) Uani 1 1 d . . . . .
C10 C 0.32375(18) 1.04221(19) 0.63615(13) 0.0332(5) Uani 1 1 d . . . . .
C11 C 0.26209(18) 1.00134(19) 0.56638(13) 0.0341(5) Uani 1 1 d . . . . .
C12 C 0.14963(15) 0.8441(2) 0.51909(11) 0.0302(5) Uani 1 1 d . . . . .
C13 C 0.14967(17) 0.8189(2) 0.44497(11) 0.0374(6) Uani 1 1 d . . . . .
C14 C 0.2170(3) 0.7198(3) 0.44335(14) 0.0490(7) Uani 1 1 d . . . . .
C15 C 0.0454(3) 0.7877(7) 0.40563(18) 0.0975(19) Uani 1 1 d . . . . .
C16 C 0.1835(3) 0.9225(3) 0.41250(16) 0.0578(9) Uani 1 1 d . . . . .
C17 C 0.46828(16) 0.7474(2) 0.76943(12) 0.0334(5) Uani 1 1 d . . . . .
C18 C 0.50374(15) 0.8014(2) 0.71431(12) 0.0322(5) Uani 1 1 d . . . . .
C19 C 0.45950(15) 0.84590(19) 0.59558(11) 0.0277(4) Uani 1 1 d . . . . .
C20 C 0.53219(15) 0.7733(2) 0.56820(12) 0.0326(5) Uani 1 1 d . . . . .
C21 C 0.63986(18) 0.7903(3) 0.60890(17) 0.0495(7) Uani 1 1 d . . . . .
C22 C 0.5069(2) 0.6472(2) 0.56517(16) 0.0411(6) Uani 1 1 d . . . . .
C23 C 0.5210(2) 0.8183(3) 0.49609(15) 0.0492(7) Uani 1 1 d . . . . .
C24 C 0.31677(16) 0.6904(2) 0.79166(10) 0.0284(4) Uani 1 1 d . . . . .
C25 C 0.29563(17) 0.59113(19) 0.74137(11) 0.0292(5) Uani 1 1 d . . . . .
C26 C 0.29938(15) 0.55178(18) 0.62555(11) 0.0244(4) Uani 1 1 d . . . . .
C27 C 0.23090(16) 0.44865(18) 0.59806(11) 0.0298(5) Uani 1 1 d . . . . .
C28 C 0.2235(2) 0.3673(2) 0.65442(15) 0.0457(6) Uani 1 1 d . . . . .
C29 C 0.2756(2) 0.3834(3) 0.54964(19) 0.0569(8) Uani 1 1 d . . . . .
C30 C 0.12866(18) 0.4895(2) 0.55939(14) 0.0378(5) Uani 1 1 d . . . . .
H1A H 0.3571(19) 1.066(2) 0.7796(13) 0.041(7) Uiso 1 1 d . . . . .
H1B H 0.432(2) 1.003(2) 0.7524(13) 0.042(7) Uiso 1 1 d . . . . .
H2A H 0.418(2) 0.892(2) 0.8434(14) 0.042(7) Uiso 1 1 d . . . . .
H2B H 0.3017(19) 0.895(2) 0.8167(13) 0.038(7) Uiso 1 1 d . . . . .
H3A H 0.1632(16) 1.0402(19) 0.6458(12) 0.019(5) Uiso 1 1 d . . . . .
H3B H 0.2024(18) 1.094(2) 0.7215(13) 0.038(7) Uiso 1 1 d . . . . .
H4B H 0.068(2) 0.953(2) 0.6966(14) 0.047(8) Uiso 1 1 d . . . . .
H4A H 0.1532(17) 0.926(2) 0.7656(13) 0.032(6) Uiso 1 1 d . . . . .
H5A H 0.1109(16) 0.662(2) 0.6826(11) 0.022(6) Uiso 1 1 d . . . . .
H5B H 0.0989(17) 0.724(2) 0.7489(12) 0.028(6) Uiso 1 1 d . . . . .
H7A H -0.041(3) 0.591(3) 0.7138(19) 0.078(12) Uiso 1 1 d . . . . .
H7B H -0.033(2) 0.566(3) 0.6407(17) 0.066(10) Uiso 1 1 d . . . . .
H7C H -0.132(2) 0.612(3) 0.6501(15) 0.060(9) Uiso 1 1 d . . . . .
H8A H -0.121(2) 0.780(2) 0.5699(13) 0.039(7) Uiso 1 1 d . . . . .
H8B H -0.021(2) 0.858(2) 0.5862(13) 0.043(7) Uiso 1 1 d . . . . .
H8C H -0.0224(18) 0.729(2) 0.5640(13) 0.033(7) Uiso 1 1 d . . . . .
H9A H -0.064(2) 0.897(3) 0.7016(16) 0.064(10) Uiso 1 1 d . . . . .
H9B H -0.144(2) 0.805(2) 0.6858(15) 0.050(8) Uiso 1 1 d . . . . .
H9C H -0.058(2) 0.795(3) 0.7517(17) 0.063(9) Uiso 1 1 d . . . . .
H10A H 0.3182(18) 1.126(2) 0.6408(12) 0.033(6) Uiso 1 1 d . . . . .
H10B H 0.3911(19) 1.026(2) 0.6433(12) 0.032(6) Uiso 1 1 d . . . . .
H11B H 0.199(2) 1.046(2) 0.5511(14) 0.047(8) Uiso 1 1 d . . . . .
H14A H 0.288(3) 0.734(3) 0.4719(19) 0.078(11) Uiso 1 1 d . . . . .
H14B H 0.218(2) 0.702(3) 0.3980(16) 0.057(9) Uiso 1 1 d . . . . .
H14C H 0.194(3) 0.649(3) 0.4598(18) 0.079(11) Uiso 1 1 d . . . . .
H15A H 0.018(3) 0.738(4) 0.424(2) 0.093(16) Uiso 1 1 d . . . . .
H15B H 0.041(3) 0.768(3) 0.361(2) 0.084(12) Uiso 1 1 d . . . . .
H15C H 0.005(3) 0.854(4) 0.409(2) 0.095(16) Uiso 1 1 d . . . . .
H16A H 0.146(2) 0.987(3) 0.4177(16) 0.068(10) Uiso 1 1 d . . . . .
H16B H 0.170(2) 0.908(3) 0.3634(18) 0.067(10) Uiso 1 1 d . . . . .
H16C H 0.257(3) 0.935(3) 0.435(2) 0.093(14) Uiso 1 1 d . . . . .
H17 H 0.1294(17) 0.774(2) 0.5363(12) 0.030(6) Uiso 1 1 d . . . . .
H17A H 0.4640(19) 0.663(2) 0.7624(13) 0.040(7) Uiso 1 1 d . . . . .
H17B H 0.512(2) 0.760(3) 0.8145(15) 0.052(8) Uiso 1 1 d . . . . .
H18 H 0.2985(19) 1.023(2) 0.5334(13) 0.041(7) Uiso 1 1 d . . . . .
H18A H 0.5308(19) 0.878(2) 0.7277(13) 0.037(7) Uiso 1 1 d . . . . .
H18B H 0.5596(19) 0.754(2) 0.7113(12) 0.035(7) Uiso 1 1 d . . . . .
H19A H 0.4930(17) 0.927(2) 0.6077(12) 0.031(6) Uiso 1 1 d . . . . .
H19B H 0.4012(19) 0.858(2) 0.5565(13) 0.035(7) Uiso 1 1 d . . . . .
H21A H 0.685(3) 0.759(3) 0.5833(17) 0.073(10) Uiso 1 1 d . . . . .
H21B H 0.658(2) 0.871(3) 0.6151(16) 0.066(10) Uiso 1 1 d . . . . .
H21C H 0.657(2) 0.754(3) 0.6538(18) 0.068(10) Uiso 1 1 d . . . . .
H22A H 0.5071(18) 0.616(2) 0.6079(14) 0.035(7) Uiso 1 1 d . . . . .
H22B H 0.443(3) 0.635(3) 0.5344(17) 0.066(10) Uiso 1 1 d . . . . .
H22C H 0.550(2) 0.600(3) 0.5476(14) 0.052(8) Uiso 1 1 d . . . . .
H23A H 0.531(2) 0.903(3) 0.4936(17) 0.073(11) Uiso 1 1 d . . . . .
H23B H 0.564(2) 0.782(3) 0.4771(15) 0.057(9) Uiso 1 1 d . . . . .
H23C H 0.454(2) 0.807(3) 0.4662(15) 0.054(9) Uiso 1 1 d . . . . .
H24A H 0.2547(18) 0.722(2) 0.7957(12) 0.028(6) Uiso 1 1 d . . . . .
H24B H 0.356(2) 0.662(2) 0.8367(14) 0.042(7) Uiso 1 1 d . . . . .
H25 H 0.0974(18) 0.904(2) 0.5182(12) 0.032(6) Uiso 1 1 d . . . . .
H25A H 0.2409(19) 0.544(2) 0.7504(12) 0.036(7) Uiso 1 1 d . . . . .
H25B H 0.3504(19) 0.539(2) 0.7501(13) 0.039(7) Uiso 1 1 d . . . . .
H26A H 0.3055(15) 0.5927(19) 0.5851(11) 0.019(5) Uiso 1 1 d . . . . .
H26B H 0.3646(19) 0.519(2) 0.6460(12) 0.035(7) Uiso 1 1 d . . . . .
H28A H 0.288(2) 0.345(3) 0.6843(16) 0.061(9) Uiso 1 1 d . . . . .
H28B H 0.189(2) 0.403(3) 0.6846(15) 0.055(9) Uiso 1 1 d . . . . .
H28C H 0.189(2) 0.301(3) 0.6356(15) 0.056(8) Uiso 1 1 d . . . . .
H29A H 0.342(3) 0.361(3) 0.5724(18) 0.078(11) Uiso 1 1 d . . . . .
H29B H 0.237(2) 0.319(3) 0.5308(16) 0.059(9) Uiso 1 1 d . . . . .
H29C H 0.278(2) 0.435(3) 0.5104(18) 0.067(10) Uiso 1 1 d . . . . .
H30A H 0.084(2) 0.425(3) 0.5411(15) 0.058(9) Uiso 1 1 d . . . . .
H30B H 0.102(2) 0.536(3) 0.5903(15) 0.055(9) Uiso 1 1 d . . . . .
H30C H 0.127(2) 0.535(3) 0.5218(16) 0.055(9) Uiso 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
Ti1 N1 2.2465(17) . ?
Ti1 N2 2.2473(17) . ?
Ti1 N3 2.0634(16) . ?
Ti1 N4 1.9750(17) . ?
Ti1 N5 2.0764(16) . ?
Ti1 N6 1.9804(17) . ?
N1 C1 1.482(3) . ?
N1 C3 1.487(3) . ?
N1 C10 1.479(3) . ?
N2 C2 1.483(3) . ?
N2 C17 1.483(3) . ?
N2 C24 1.489(3) . ?
N3 C4 1.449(3) . ?
N3 C5 1.456(3) . ?
N4 C11 1.458(3) . ?
N4 C12 1.450(3) . ?
N5 C18 1.443(3) . ?
N5 C19 1.464(3) . ?
N6 C25 1.454(3) . ?
N6 C26 1.451(2) . ?
C1 C2 1.513(4) . ?
C3 C4 1.505(3) . ?
C5 C6 1.569(3) . ?
C6 C7 1.529(4) . ?
C6 C8 1.520(3) . ?
C6 C9 1.532(3) . ?
C10 C11 1.525(4) . ?
C12 C13 1.552(3) . ?
C13 C14 1.509(4) . ?
C13 C15 1.516(4) . ?
C13 C16 1.525(4) . ?
C17 C18 1.506(3) . ?
C19 C20 1.564(3) . ?
C20 C21 1.533(3) . ?
C20 C22 1.512(3) . ?
C20 C23 1.537(3) . ?
C24 C25 1.524(3) . ?
C26 C27 1.550(3) . ?
C27 C28 1.525(4) . ?
C27 C29 1.531(3) . ?
C27 C30 1.521(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti1 N2 77.49(7) . . ?
N3 Ti1 N1 77.83(7) . . ?
N3 Ti1 N2 89.96(6) . . ?
N3 Ti1 N5 163.98(7) . . ?
N4 Ti1 N1 78.70(7) . . ?
N4 Ti1 N2 152.49(7) . . ?
N4 Ti1 N3 98.31(7) . . ?
N4 Ti1 N5 88.67(7) . . ?
N4 Ti1 N6 127.27(7) . . ?
N5 Ti1 N1 89.53(7) . . ?
N5 Ti1 N2 77.59(6) . . ?
N6 Ti1 N1 152.76(7) . . ?
N6 Ti1 N2 78.77(6) . . ?
N6 Ti1 N3 89.03(7) . . ?
N6 Ti1 N5 98.23(7) . . ?
C1 N1 Ti1 110.80(14) . . ?
C1 N1 C3 112.02(19) . . ?
C3 N1 Ti1 108.53(13) . . ?
C10 N1 Ti1 103.56(13) . . ?
C10 N1 C1 111.59(18) . . ?
C10 N1 C3 109.98(18) . . ?
C2 N2 Ti1 111.26(13) . . ?
C2 N2 C17 113.04(18) . . ?
C2 N2 C24 111.33(17) . . ?
C17 N2 Ti1 107.99(12) . . ?
C17 N2 C24 109.49(17) . . ?
C24 N2 Ti1 103.24(12) . . ?
C4 N3 Ti1 119.22(13) . . ?
C4 N3 C5 110.39(16) . . ?
C5 N3 Ti1 127.76(13) . . ?
C11 N4 Ti1 118.70(14) . . ?
C12 N4 Ti1 117.57(13) . . ?
C12 N4 C11 114.45(18) . . ?
C18 N5 Ti1 119.09(13) . . ?
C18 N5 C19 110.82(16) . . ?
C19 N5 Ti1 127.29(13) . . ?
C25 N6 Ti1 118.19(13) . . ?
C26 N6 Ti1 119.05(13) . . ?
C26 N6 C25 114.25(16) . . ?
N1 C1 C2 111.06(19) . . ?
N2 C2 C1 110.24(19) . . ?
N1 C3 C4 112.02(18) . . ?
N3 C4 C3 109.87(17) . . ?
N3 C5 C6 120.65(18) . . ?
C7 C6 C5 105.9(2) . . ?
C7 C6 C9 107.1(2) . . ?
C8 C6 C5 111.11(17) . . ?
C8 C6 C7 109.4(2) . . ?
C8 C6 C9 110.0(2) . . ?
C9 C6 C5 113.2(2) . . ?
N1 C10 C11 109.99(18) . . ?
N4 C11 C10 110.68(18) . . ?
N4 C12 C13 118.54(17) . . ?
C14 C13 C12 110.4(2) . . ?
C14 C13 C15 109.6(4) . . ?
C14 C13 C16 108.4(2) . . ?
C15 C13 C12 106.9(2) . . ?
C15 C13 C16 110.0(3) . . ?
C16 C13 C12 111.6(2) . . ?
N2 C17 C18 112.08(18) . . ?
N5 C18 C17 109.55(18) . . ?
N5 C19 C20 120.82(18) . . ?
C21 C20 C19 113.4(2) . . ?
C21 C20 C23 106.8(2) . . ?
C22 C20 C19 111.57(18) . . ?
C22 C20 C21 109.7(2) . . ?
C22 C20 C23 109.7(2) . . ?
C23 C20 C19 105.46(19) . . ?
N2 C24 C25 109.90(16) . . ?
N6 C25 C24 111.47(17) . . ?
N6 C26 C27 118.79(16) . . ?
C28 C27 C26 112.45(19) . . ?
C28 C27 C29 108.5(2) . . ?
C29 C27 C26 106.64(19) . . ?
C30 C27 C26 110.76(18) . . ?
C30 C27 C28 109.0(2) . . ?
C30 C27 C29 109.4(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5A N6 0.95(2) 2.41(2) 3.043(3) 123.4(17) .
C10 H10B N5 0.95(3) 2.63(3) 3.105(3) 111.4(18) .
C19 H19B N4 0.98(3) 2.38(2) 3.031(3) 122.9(18) .
C24 H24A N3 0.98(2) 2.60(2) 3.102(3) 111.5(16) .

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
Ti1 N1 C1 C2 -37.4(2) . . . . ?
Ti1 N1 C3 C4 35.3(2) . . . . ?
Ti1 N1 C10 C11 45.14(19) . . . . ?
Ti1 N2 C2 C1 -36.9(2) . . . . ?
Ti1 N2 C17 C18 37.5(2) . . . . ?
Ti1 N2 C24 C25 44.84(18) . . . . ?
Ti1 N3 C4 C3 23.5(3) . . . . ?
Ti1 N3 C5 C6 -131.78(17) . . . . ?
Ti1 N4 C11 C10 5.6(2) . . . . ?
Ti1 N4 C12 C13 -130.28(19) . . . . ?
Ti1 N5 C18 C17 23.0(2) . . . . ?
Ti1 N5 C19 C20 -131.30(18) . . . . ?
Ti1 N6 C25 C24 3.2(2) . . . . ?
Ti1 N6 C26 C27 -133.71(16) . . . . ?
N1 C1 C2 N2 49.8(3) . . . . ?
N1 C3 C4 N3 -38.6(3) . . . . ?
N1 C10 C11 N4 -36.1(2) . . . . ?
N2 C17 C18 N5 -40.0(3) . . . . ?
N2 C24 C25 N6 -34.6(2) . . . . ?
N3 C5 C6 C7 158.7(2) . . . . ?
N3 C5 C6 C8 40.1(3) . . . . ?
N3 C5 C6 C9 -84.3(3) . . . . ?
N4 C12 C13 C14 62.5(3) . . . . ?
N4 C12 C13 C15 -178.4(4) . . . . ?
N4 C12 C13 C16 -58.1(3) . . . . ?
N5 C19 C20 C21 -84.4(3) . . . . ?
N5 C19 C20 C22 40.0(3) . . . . ?
N5 C19 C20 C23 159.0(2) . . . . ?
N6 C26 C27 C28 -63.0(3) . . . . ?
N6 C26 C27 C29 178.2(2) . . . . ?
N6 C26 C27 C30 59.2(3) . . . . ?
C1 N1 C3 C4 -87.4(2) . . . . ?
C1 N1 C10 C11 164.37(19) . . . . ?
C2 N2 C17 C18 -86.0(2) . . . . ?
C2 N2 C24 C25 164.30(18) . . . . ?
C3 N1 C1 C2 83.9(2) . . . . ?
C3 N1 C10 C11 -70.7(2) . . . . ?
C4 N3 C5 C6 67.0(3) . . . . ?
C5 N3 C4 C3 -173.48(19) . . . . ?
C10 N1 C1 C2 -152.2(2) . . . . ?
C10 N1 C3 C4 147.9(2) . . . . ?
C11 N4 C12 C13 83.4(3) . . . . ?
C12 N4 C11 C10 151.57(18) . . . . ?
C17 N2 C2 C1 84.8(2) . . . . ?
C17 N2 C24 C25 -70.0(2) . . . . ?
C18 N5 C19 C20 68.1(3) . . . . ?
C19 N5 C18 C17 -174.56(19) . . . . ?
C24 N2 C2 C1 -151.52(19) . . . . ?
C24 N2 C17 C18 149.28(19) . . . . ?
C25 N6 C26 C27 78.8(2) . . . . ?
C26 N6 C25 C24 150.98(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ANDrr3
_database_code_depnum_ccdc_archive 'CCDC 2365243'
loop_
_audit_author_name
_audit_author_address
'Lev N. Zakharov'
;Oregon State University
United States of America
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H88 Li4 N6 O4 Si4'
_chemical_formula_sum            'C38 H88 Li4 N6 O4 Si4'
_chemical_formula_weight         833.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1432(2)
_cell_length_b                   11.1247(4)
_cell_length_c                   13.5664(5)
_cell_angle_alpha                100.118(3)
_cell_angle_beta                 97.314(2)
_cell_angle_gamma                90.882(2)
_cell_volume                     1346.39(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      77.0670
_cell_measurement_theta_min      3.3230
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16558
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.778
_diffrn_reflns_theta_min         3.338
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku SynergyS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4697
_reflns_number_total             5494
_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 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.006
_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)+(0.1109P)²+0.6724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2018
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
1.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C)
;
_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 0.67551(8) 0.20558(7) 0.90954(5) 0.0637(2) Uani 1 1 d . . . . .
Si2 Si 0.21376(8) 0.41707(6) 0.68047(6) 0.0624(2) Uani 1 1 d . . . . .
N1 N 0.5618(2) 0.15685(17) 0.57664(13) 0.0500(4) Uani 1 1 d . . . . .
N2 N 0.6320(2) 0.23481(18) 0.79211(13) 0.0527(4) Uani 1 1 d . . . . .
N3 N 0.3729(2) 0.34884(16) 0.65833(13) 0.0517(4) Uani 1 1 d . . . . .
O1 O 0.28479(18) 0.06399(16) 0.71365(13) 0.0616(4) Uani 1 1 d . . . . .
O2 O 0.6514(3) 0.54326(18) 0.78684(16) 0.0844(6) Uani 1 1 d . . . . .
C1 C 0.5193(3) 0.0608(2) 0.48823(17) 0.0610(6) Uani 1 1 d . . . . .
H1A H 0.6009 0.0515 0.4475 0.073 Uiso 1 1 calc R U . . .
H1B H 0.4342 0.0875 0.4470 0.073 Uiso 1 1 calc R U . . .
C2 C 0.7088(3) 0.1338(3) 0.6293(2) 0.0702(7) Uani 1 1 d . . . . .
H2A H 0.7838 0.1428 0.5853 0.084 Uiso 1 1 calc R U . . .
H2B H 0.7088 0.0492 0.6407 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7507(3) 0.2177(3) 0.72876(19) 0.0651(6) Uani 1 1 d . . . . .
H3A H 0.8353 0.1848 0.7659 0.078 Uiso 1 1 calc R U . . .
H3B H 0.7820 0.2975 0.7160 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5591(3) 0.2782(2) 0.54730(19) 0.0674(7) Uani 1 1 d . . . . .
H4A H 0.5801 0.2702 0.4774 0.081 Uiso 1 1 calc R U . . .
H4B H 0.6368 0.3315 0.5906 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4120(3) 0.3364(2) 0.55601(18) 0.0625(6) Uani 1 1 d . . . . .
H5A H 0.4159 0.4173 0.5370 0.075 Uiso 1 1 calc R U . . .
H5B H 0.3353 0.2863 0.5088 0.075 Uiso 1 1 calc R U . . .
C6 C 0.5204(5) 0.2503(5) 0.9838(3) 0.1084(13) Uani 1 1 d . . . . .
H6A H 0.5448 0.2337 1.0517 0.163 Uiso 1 1 calc R U . . .
H6B H 0.5044 0.3368 0.9870 0.163 Uiso 1 1 calc R U . . .
H6C H 0.4313 0.2037 0.9514 0.163 Uiso 1 1 calc R U . . .
C7 C 0.8488(5) 0.2890(4) 0.9814(3) 0.1026(12) Uani 1 1 d . . . . .
H7A H 0.8665 0.2675 1.0481 0.154 Uiso 1 1 calc R U . . .
H7B H 0.9319 0.2659 0.9452 0.154 Uiso 1 1 calc R U . . .
H7C H 0.8371 0.3764 0.9878 0.154 Uiso 1 1 calc R U . . .
C8 C 0.7104(5) 0.0402(4) 0.9129(3) 0.1088(13) Uani 1 1 d . . . . .
H8A H 0.7348 0.0294 0.9824 0.163 Uiso 1 1 calc R U . . .
H8B H 0.6225 -0.0092 0.8823 0.163 Uiso 1 1 calc R U . . .
H8C H 0.7918 0.0150 0.8757 0.163 Uiso 1 1 calc R U . . .
C9 C 0.0511(4) 0.3596(3) 0.5827(3) 0.0903(10) Uani 1 1 d . . . . .
H9A H -0.0359 0.4028 0.6004 0.135 Uiso 1 1 calc R U . . .
H9B H 0.0714 0.3735 0.5171 0.135 Uiso 1 1 calc R U . . .
H9C H 0.0340 0.2728 0.5803 0.135 Uiso 1 1 calc R U . . .
C10 C 0.2190(5) 0.5881(3) 0.6838(4) 0.1033(12) Uani 1 1 d . . . . .
H10A H 0.1239 0.6201 0.6968 0.155 Uiso 1 1 calc R U . . .
H10B H 0.2948 0.6268 0.7370 0.155 Uiso 1 1 calc R U . . .
H10C H 0.2410 0.6048 0.6193 0.155 Uiso 1 1 calc R U . . .
C11 C 0.1735(4) 0.3918(3) 0.8078(3) 0.0897(10) Uani 1 1 d . . . . .
H11A H 0.0823 0.4301 0.8227 0.135 Uiso 1 1 calc R U . . .
H11B H 0.1636 0.3048 0.8076 0.135 Uiso 1 1 calc R U . . .
H11C H 0.2537 0.4274 0.8590 0.135 Uiso 1 1 calc R U . . .
C12 C 0.1429(3) 0.0490(3) 0.6536(3) 0.0754(7) Uani 1 1 d . . . . .
H12A H 0.1533 0.0393 0.5816 0.090 Uiso 1 1 calc R U . . .
H12B H 0.0835 0.1202 0.6716 0.090 Uiso 1 1 calc R U . . .
C13 C 0.0725(4) -0.0629(4) 0.6759(4) 0.1107(14) Uani 1 1 d . . . . .
H13A H -0.0346 -0.0558 0.6731 0.133 Uiso 1 1 calc R U . . .
H13B H 0.0932 -0.1355 0.6281 0.133 Uiso 1 1 calc R U . . .
C14 C 0.1416(5) -0.0688(4) 0.7792(4) 0.1070(13) Uani 1 1 d . . . . .
H14A H 0.0911 -0.0175 0.8298 0.128 Uiso 1 1 calc R U . . .
H14B H 0.1407 -0.1530 0.7916 0.128 Uiso 1 1 calc R U . . .
C15 C 0.2934(4) -0.0216(4) 0.7805(3) 0.1021(12) Uani 1 1 d . . . . .
H15A H 0.3343 0.0183 0.8490 0.123 Uiso 1 1 calc R U . . .
H15B H 0.3568 -0.0884 0.7579 0.123 Uiso 1 1 calc R U . . .
C16 C 0.6338(7) 0.6224(5) 0.7153(4) 0.165(3) Uani 1 1 d . . . . .
H16A H 0.6369 0.5746 0.6477 0.198 Uiso 1 1 calc R U . . .
H16B H 0.5364 0.6580 0.7161 0.198 Uiso 1 1 calc R U . . .
C17 C 0.7334(7) 0.7094(5) 0.7323(4) 0.159(3) Uani 1 1 d . . . . .
H17A H 0.6870 0.7887 0.7366 0.191 Uiso 1 1 calc R U . . .
H17B H 0.7945 0.7005 0.6773 0.191 Uiso 1 1 calc R U . . .
C18 C 0.8249(6) 0.7025(5) 0.8284(4) 0.140(2) Uani 1 1 d . . . . .
H18A H 0.8097 0.7728 0.8802 0.168 Uiso 1 1 calc R U . . .
H18B H 0.9297 0.7011 0.8198 0.168 Uiso 1 1 calc R U . . .
C19 C 0.7766(3) 0.5878(3) 0.8572(3) 0.0764(8) Uani 1 1 d . . . . .
H19A H 0.8549 0.5286 0.8535 0.092 Uiso 1 1 calc R U . . .
H19B H 0.7508 0.6031 0.9261 0.092 Uiso 1 1 calc R U . . .
Li1 Li 0.4370(4) 0.1873(3) 0.6991(3) 0.0488(7) Uani 1 1 d . . . . .
Li2 Li 0.5443(5) 0.3902(4) 0.7663(3) 0.0585(9) 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 N2 1.6812(19) . ?
Si1 C6 1.867(4) . ?
Si1 C7 1.888(3) . ?
Si1 C8 1.880(4) . ?
Si2 N3 1.688(2) . ?
Si2 C9 1.885(3) . ?
Si2 C10 1.894(3) . ?
Si2 C11 1.879(3) . ?
Si2 Li2 3.136(4) . ?
N1 C1 1.466(3) . ?
N1 C2 1.488(3) . ?
N1 C4 1.473(3) . ?
N1 Li1 2.115(4) . ?
N2 C3 1.462(3) . ?
N2 Li1 2.053(4) . ?
N2 Li2 1.984(5) . ?
N3 C5 1.461(3) . ?
N3 Li1 2.044(4) . ?
N3 Li2 1.992(4) . ?
O1 C12 1.432(3) . ?
O1 C15 1.423(3) . ?
O1 Li1 1.991(4) . ?
O2 C16 1.417(4) . ?
O2 C19 1.416(3) . ?
O2 Li2 1.910(4) . ?
C1 C1 1.491(5) 2_656 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.501(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 Li2 2.741(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.511(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 Li1 2.757(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C13 1.488(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.475(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.474(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 C17 1.289(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.471(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C19 1.476(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
Li1 Li2 2.422(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
N2 Si1 C6 109.06(15) . . ?
N2 Si1 C7 114.35(14) . . ?
N2 Si1 C8 113.52(16) . . ?
C6 Si1 C7 107.7(2) . . ?
C6 Si1 C8 107.8(2) . . ?
C8 Si1 C7 104.0(2) . . ?
N3 Si2 C9 114.23(15) . . ?
N3 Si2 C10 114.58(15) . . ?
N3 Si2 C11 107.59(13) . . ?
N3 Si2 Li2 34.61(10) . . ?
C9 Si2 C10 103.60(17) . . ?
C9 Si2 Li2 148.41(15) . . ?
C10 Si2 Li2 98.44(15) . . ?
C11 Si2 C9 109.47(18) . . ?
C11 Si2 C10 107.10(19) . . ?
C11 Si2 Li2 84.81(14) . . ?
C1 N1 C2 110.5(2) . . ?
C1 N1 C4 110.64(19) . . ?
C1 N1 Li1 121.88(17) . . ?
C2 N1 Li1 100.86(17) . . ?
C4 N1 C2 111.7(2) . . ?
C4 N1 Li1 100.64(17) . . ?
Si1 N2 Li1 126.46(14) . . ?
Si1 N2 Li2 122.17(16) . . ?
C3 N2 Si1 115.07(16) . . ?
C3 N2 Li1 107.23(17) . . ?
C3 N2 Li2 104.4(2) . . ?
Li2 N2 Li1 73.72(16) . . ?
Si2 N3 Li1 125.35(14) . . ?
Si2 N3 Li2 116.63(16) . . ?
C5 N3 Si2 117.22(16) . . ?
C5 N3 Li1 102.48(17) . . ?
C5 N3 Li2 113.9(2) . . ?
Li2 N3 Li1 73.73(16) . . ?
C12 O1 Li1 122.68(19) . . ?
C15 O1 C12 108.7(2) . . ?
C15 O1 Li1 128.6(2) . . ?
C16 O2 C19 107.1(2) . . ?
C16 O2 Li2 122.1(2) . . ?
C19 O2 Li2 129.6(2) . . ?
N1 C1 C1 115.0(2) . 2_656 ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C1 C1 H1A 108.5 2_656 . ?
C1 C1 H1B 108.5 2_656 . ?
H1A C1 H1B 107.5 . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
N1 C2 C3 113.8(2) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
N2 C3 C2 114.1(2) . . ?
N2 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
N2 C3 Li2 44.51(14) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 Li2 111.86(19) . . ?
H3A C3 H3B 107.6 . . ?
Li2 C3 H3A 138.2 . . ?
Li2 C3 H3B 67.9 . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
N1 C4 C5 112.1(2) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
N3 C5 C4 111.9(2) . . ?
N3 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
N3 C5 Li1 46.37(13) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 Li1 75.47(15) . . ?
H5A C5 H5B 107.9 . . ?
Li1 C5 H5A 151.3 . . ?
Li1 C5 H5B 96.4 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 H12A 110.6 . . ?
O1 C12 H12B 110.6 . . ?
O1 C12 C13 105.9(3) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
C12 C13 H13A 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 C12 103.5(3) . . ?
C14 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 C13 102.9(3) . . ?
C15 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
O1 C15 C14 106.5(3) . . ?
O1 C15 H15A 110.4 . . ?
O1 C15 H15B 110.4 . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
O2 C16 H16A 108.9 . . ?
O2 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 O2 113.2(3) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 110.1 . . ?
C16 C17 H17B 110.1 . . ?
C16 C17 C18 107.9(4) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C17 C18 H18A 110.6 . . ?
C17 C18 H18B 110.6 . . ?
C17 C18 C19 105.5(3) . . ?
H18A C18 H18B 108.8 . . ?
C19 C18 H18A 110.6 . . ?
C19 C18 H18B 110.6 . . ?
O2 C19 C18 105.6(3) . . ?
O2 C19 H19A 110.6 . . ?
O2 C19 H19B 110.6 . . ?
C18 C19 H19A 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
N1 Li1 C5 59.33(11) . . ?
N1 Li1 Li2 94.57(17) . . ?
N2 Li1 N1 87.60(15) . . ?
N2 Li1 C5 107.85(16) . . ?
N2 Li1 Li2 51.84(14) . . ?
N3 Li1 N1 89.26(15) . . ?
N3 Li1 N2 103.31(17) . . ?
N3 Li1 C5 31.15(9) . . ?
N3 Li1 Li2 52.16(14) . . ?
O1 Li1 N1 120.60(19) . . ?
O1 Li1 N2 126.74(19) . . ?
O1 Li1 N3 119.62(19) . . ?
O1 Li1 C5 125.29(18) . . ?
O1 Li1 Li2 144.7(2) . . ?
Li2 Li1 C5 67.99(14) . . ?
N2 Li2 Si2 124.81(17) . . ?
N2 Li2 N3 107.80(19) . . ?
N2 Li2 C3 31.11(11) . . ?
N2 Li2 Li1 54.44(14) . . ?
N3 Li2 Si2 28.77(9) . . ?
N3 Li2 C3 107.53(18) . . ?
N3 Li2 Li1 54.11(14) . . ?
O2 Li2 Si2 110.64(19) . . ?
O2 Li2 N2 124.5(2) . . ?
O2 Li2 N3 121.3(2) . . ?
O2 Li2 C3 104.8(2) . . ?
O2 Li2 Li1 164.8(2) . . ?
C3 Li2 Si2 134.86(15) . . ?
Li1 Li2 Si2 72.06(13) . . ?
Li1 Li2 C3 66.70(14) . . ?

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 N2 C3 C2 126.1(2) . . . . ?
Si1 N2 C3 Li2 -136.6(2) . . . . ?
Si2 N3 C5 C4 177.90(16) . . . . ?
Si2 N3 C5 Li1 -141.3(2) . . . . ?
N1 C2 C3 N2 44.7(4) . . . . ?
N1 C2 C3 Li2 -3.8(3) . . . . ?
N1 C4 C5 N3 57.9(3) . . . . ?
N1 C4 C5 Li1 28.59(18) . . . . ?
O1 C12 C13 C14 27.3(4) . . . . ?
O2 C16 C17 C18 -5.4(10) . . . . ?
C1 N1 C2 C3 -171.7(2) . . . . ?
C1 N1 C4 C5 92.3(2) . . . . ?
C2 N1 C1 C1 70.8(3) . . . 2_656 ?
C2 N1 C4 C5 -144.2(2) . . . . ?
C4 N1 C1 C1 -165.0(3) . . . 2_656 ?
C4 N1 C2 C3 64.7(3) . . . . ?
C6 Si1 N2 C3 173.1(2) . . . . ?
C6 Si1 N2 Li1 -48.1(2) . . . . ?
C6 Si1 N2 Li2 44.9(2) . . . . ?
C7 Si1 N2 C3 52.5(3) . . . . ?
C7 Si1 N2 Li1 -168.7(2) . . . . ?
C7 Si1 N2 Li2 -75.7(2) . . . . ?
C8 Si1 N2 C3 -66.6(2) . . . . ?
C8 Si1 N2 Li1 72.2(2) . . . . ?
C8 Si1 N2 Li2 165.2(2) . . . . ?
C9 Si2 N3 C5 46.9(2) . . . . ?
C9 Si2 N3 Li1 -84.6(2) . . . . ?
C9 Si2 N3 Li2 -172.95(18) . . . . ?
C10 Si2 N3 C5 -72.4(2) . . . . ?
C10 Si2 N3 Li1 156.1(2) . . . . ?
C10 Si2 N3 Li2 67.7(2) . . . . ?
C11 Si2 N3 C5 168.7(2) . . . . ?
C11 Si2 N3 Li1 37.1(2) . . . . ?
C11 Si2 N3 Li2 -51.2(2) . . . . ?
C12 O1 C15 C14 -14.1(4) . . . . ?
C12 C13 C14 C15 -35.1(5) . . . . ?
C13 C14 C15 O1 30.8(5) . . . . ?
C15 O1 C12 C13 -8.4(4) . . . . ?
C16 O2 C19 C18 4.4(5) . . . . ?
C16 C17 C18 C19 7.9(9) . . . . ?
C17 C18 C19 O2 -7.3(6) . . . . ?
C19 O2 C16 C17 0.6(8) . . . . ?
Li1 N1 C1 C1 -47.2(4) . . . 2_656 ?
Li1 N1 C2 C3 -41.5(3) . . . . ?
Li1 N1 C4 C5 -37.9(2) . . . . ?
Li1 N2 C3 C2 -20.3(3) . . . . ?
Li1 N2 C3 Li2 77.08(19) . . . . ?
Li1 N3 C5 C4 -40.8(2) . . . . ?
Li1 O1 C12 C13 171.5(3) . . . . ?
Li1 O1 C15 C14 166.1(3) . . . . ?
Li2 Si2 N3 C5 -140.1(3) . . . . ?
Li2 Si2 N3 Li1 88.4(2) . . . . ?
Li2 N2 C3 C2 -97.3(3) . . . . ?
Li2 N3 C5 C4 36.7(3) . . . . ?
Li2 N3 C5 Li1 77.5(2) . . . . ?
Li2 O2 C16 C17 -167.8(5) . . . . ?
Li2 O2 C19 C18 171.6(4) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT360_ANDrr3              
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C16      - C17      .       1.29 Ang.  
RESPONSE: This distance between two carbon atoms in 
the -CH2- groups in THF molecule. These groups are 
slightly disordered and its thermal parameter are 
elongated. So, this distance doesn't correspond to 
the real C-C bond.
;
####################################################################### 
# 
# 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_AND4
_database_code_depnum_ccdc_archive 'CCDC 2365245'
loop_
_audit_author_name
_audit_author_address
'Lev N. Zakharov'
;Oregon State University
United States of America
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H120 Li4 N6 O2 Si4'
_chemical_formula_sum            'C54 H120 Li4 N6 O2 Si4'
_chemical_formula_weight         1025.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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                   9.0246(2)
_cell_length_b                   33.0011(7)
_cell_length_c                   11.1965(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.588(2)
_cell_angle_gamma                90
_cell_volume                     3241.23(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      77.0920
_cell_measurement_theta_min      4.2850
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22732
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.494
_diffrn_reflns_theta_min         2.678
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku SynergyS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5049
_reflns_number_total             6664
_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, Rigaku, 2022)'
_computing_data_collection       'CrysAlisPro, Rigaku, 2022)'
_computing_data_reduction        'CrysAlisPro, Rigaku, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+7.4106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1837
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C6(H6A), C9(H9A), C12(H12A), C15(H15A), C18(H18A), C21(H21A)
1.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
1.c Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C)
;
_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 0.63547(10) 0.40798(3) 0.13535(8) 0.0325(2) Uani 1 1 d . . . . .
Si2 Si 0.84208(10) 0.36412(3) 0.62602(8) 0.0300(2) Uani 1 1 d . . . . .
N1 N 0.4668(3) 0.44408(7) 0.4598(2) 0.0289(5) Uani 1 1 d . . . . .
N2 N 0.5424(3) 0.40136(8) 0.2498(2) 0.0313(6) Uani 1 1 d . . . . .
N3 N 0.6681(3) 0.37524(8) 0.5353(2) 0.0294(6) Uani 1 1 d . . . . .
O1 O 0.4580(3) 0.30570(8) 0.3394(3) 0.0587(8) Uani 1 1 d . . . . .
Li1 Li 0.6576(6) 0.42100(16) 0.4164(5) 0.0311(11) Uani 1 1 d . . . . .
Li2 Li 0.5796(7) 0.35383(17) 0.3660(5) 0.0385(13) Uani 1 1 d . . . . .
C1 C 0.4327(4) 0.48765(9) 0.4639(3) 0.0350(7) Uani 1 1 d . . . . .
H1A H 0.3450 0.4913 0.5018 0.042 Uiso 1 1 calc R U . . .
H1B H 0.4028 0.4982 0.3788 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3504(4) 0.42419(10) 0.3607(3) 0.0351(7) Uani 1 1 d . . . . .
H2A H 0.2527 0.4390 0.3494 0.042 Uiso 1 1 calc R U . . .
H2B H 0.3336 0.3961 0.3859 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3981(4) 0.42313(10) 0.2391(3) 0.0342(7) Uani 1 1 d . . . . .
H3A H 0.3174 0.4097 0.1763 0.041 Uiso 1 1 calc R U . . .
H3B H 0.4094 0.4512 0.2114 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4741(4) 0.42455(10) 0.5807(3) 0.0336(7) Uani 1 1 d . . . . .
H4A H 0.3706 0.4242 0.5963 0.040 Uiso 1 1 calc R U . . .
H4B H 0.5401 0.4410 0.6460 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5357(4) 0.38125(10) 0.5882(3) 0.0338(7) Uani 1 1 d . . . . .
H5A H 0.5639 0.3730 0.6756 0.041 Uiso 1 1 calc R U . . .
H5B H 0.4528 0.3630 0.5455 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8202(5) 0.37773(12) 0.1879(4) 0.0484(9) Uani 1 1 d . . . . .
H6A H 0.8551 0.3837 0.2777 0.058 Uiso 1 1 calc R U . . .
C7 C 0.7968(5) 0.33178(13) 0.1808(4) 0.0598(11) Uani 1 1 d . . . . .
H7A H 0.7102 0.3246 0.2154 0.090 Uiso 1 1 calc R U . . .
H7B H 0.7762 0.3231 0.0947 0.090 Uiso 1 1 calc R U . . .
H7C H 0.8890 0.3183 0.2276 0.090 Uiso 1 1 calc R U . . .
C8 C 0.9529(5) 0.38947(17) 0.1350(5) 0.0706(14) Uani 1 1 d . . . . .
H8A H 0.9666 0.4189 0.1401 0.106 Uiso 1 1 calc R U . . .
H8B H 1.0456 0.3762 0.1817 0.106 Uiso 1 1 calc R U . . .
H8C H 0.9329 0.3810 0.0488 0.106 Uiso 1 1 calc R U . . .
C9 C 0.5320(5) 0.39167(11) -0.0267(3) 0.0430(8) Uani 1 1 d . . . . .
H9A H 0.6104 0.3906 -0.0766 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4583(6) 0.35013(14) -0.0357(4) 0.0697(14) Uani 1 1 d . . . . .
H10A H 0.5338 0.3301 0.0045 0.105 Uiso 1 1 calc R U . . .
H10B H 0.3733 0.3506 0.0050 0.105 Uiso 1 1 calc R U . . .
H10C H 0.4202 0.3429 -0.1224 0.105 Uiso 1 1 calc R U . . .
C11 C 0.4102(5) 0.42153(14) -0.0903(4) 0.0585(11) Uani 1 1 d . . . . .
H11A H 0.4540 0.4488 -0.0862 0.088 Uiso 1 1 calc R U . . .
H11B H 0.3725 0.4136 -0.1764 0.088 Uiso 1 1 calc R U . . .
H11C H 0.3256 0.4214 -0.0491 0.088 Uiso 1 1 calc R U . . .
C12 C 0.6788(4) 0.46408(10) 0.1191(3) 0.0377(8) Uani 1 1 d . . . . .
H12A H 0.5769 0.4776 0.0960 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7604(5) 0.47621(12) 0.0180(4) 0.0523(10) Uani 1 1 d . . . . .
H13A H 0.7079 0.4639 -0.0601 0.078 Uiso 1 1 calc R U . . .
H13B H 0.7592 0.5058 0.0095 0.078 Uiso 1 1 calc R U . . .
H13C H 0.8662 0.4667 0.0404 0.078 Uiso 1 1 calc R U . . .
C14 C 0.7589(5) 0.48296(12) 0.2424(3) 0.0490(9) Uani 1 1 d . . . . .
H14A H 0.7057 0.4750 0.3056 0.074 Uiso 1 1 calc R U . . .
H14B H 0.8647 0.4734 0.2657 0.074 Uiso 1 1 calc R U . . .
H14C H 0.7577 0.5126 0.2348 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9638(4) 0.41144(11) 0.6747(3) 0.0368(7) Uani 1 1 d . . . . .
H15A H 1.0705 0.4024 0.7117 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9671(5) 0.43821(12) 0.5625(3) 0.0483(9) Uani 1 1 d . . . . .
H16A H 1.0018 0.4221 0.5008 0.072 Uiso 1 1 calc R U . . .
H16B H 0.8645 0.4486 0.5271 0.072 Uiso 1 1 calc R U . . .
H16C H 1.0371 0.4610 0.5883 0.072 Uiso 1 1 calc R U . . .
C17 C 0.9097(5) 0.43674(12) 0.7706(4) 0.0498(9) Uani 1 1 d . . . . .
H17A H 0.9075 0.4198 0.8421 0.075 Uiso 1 1 calc R U . . .
H17B H 0.9798 0.4595 0.7962 0.075 Uiso 1 1 calc R U . . .
H17C H 0.8071 0.4472 0.7350 0.075 Uiso 1 1 calc R U . . .
C18 C 0.8322(4) 0.33687(11) 0.7745(3) 0.0419(8) Uani 1 1 d . . . . .
H18A H 0.7884 0.3569 0.8239 0.050 Uiso 1 1 calc R U . . .
C19 C 0.9898(5) 0.32535(15) 0.8538(4) 0.0587(11) Uani 1 1 d . . . . .
H19A H 1.0570 0.3491 0.8641 0.088 Uiso 1 1 calc R U . . .
H19B H 0.9793 0.3161 0.9346 0.088 Uiso 1 1 calc R U . . .
H19C H 1.0337 0.3036 0.8135 0.088 Uiso 1 1 calc R U . . .
C20 C 0.7266(5) 0.29992(12) 0.7581(4) 0.0551(10) Uani 1 1 d . . . . .
H20A H 0.6263 0.3074 0.7075 0.083 Uiso 1 1 calc R U . . .
H20B H 0.7701 0.2781 0.7176 0.083 Uiso 1 1 calc R U . . .
H20C H 0.7158 0.2906 0.8387 0.083 Uiso 1 1 calc R U . . .
C21 C 0.9512(4) 0.33375(11) 0.5297(3) 0.0391(8) Uani 1 1 d . . . . .
H21A H 0.9275 0.3470 0.4471 0.047 Uiso 1 1 calc R U . . .
C22 C 1.1250(4) 0.33480(14) 0.5734(4) 0.0574(11) Uani 1 1 d . . . . .
H22A H 1.1591 0.3629 0.5881 0.086 Uiso 1 1 calc R U . . .
H22B H 1.1566 0.3193 0.6497 0.086 Uiso 1 1 calc R U . . .
H22C H 1.1706 0.3229 0.5103 0.086 Uiso 1 1 calc R U . . .
C23 C 0.8970(4) 0.28986(12) 0.5066(4) 0.0507(10) Uani 1 1 d . . . . .
H23A H 0.7857 0.2893 0.4786 0.076 Uiso 1 1 calc R U . . .
H23B H 0.9424 0.2779 0.4434 0.076 Uiso 1 1 calc R U . . .
H23C H 0.9284 0.2743 0.5828 0.076 Uiso 1 1 calc R U . . .
C24 C 0.4439(5) 0.27386(12) 0.4210(5) 0.0586(11) Uani 1 1 d . . . . .
H24A H 0.4375 0.2850 0.5017 0.070 Uiso 1 1 calc R U . . .
H24B H 0.5333 0.2556 0.4333 0.070 Uiso 1 1 calc R U . . .
C25 C 0.3031(6) 0.25156(15) 0.3644(6) 0.0839(18) Uani 1 1 d . . . . .
H25A H 0.3272 0.2238 0.3414 0.101 Uiso 1 1 calc R U . . .
H25B H 0.2349 0.2498 0.4217 0.101 Uiso 1 1 calc R U . . .
C26 C 0.2317(8) 0.2752(2) 0.2547(7) 0.129(3) Uani 1 1 d . . . . .
H26A H 0.1929 0.2570 0.1841 0.155 Uiso 1 1 calc R U . . .
H26B H 0.1453 0.2912 0.2701 0.155 Uiso 1 1 calc R U . . .
C27 C 0.3432(9) 0.3007(2) 0.2300(6) 0.131(3) Uani 1 1 d . . . . .
H27A H 0.2981 0.3274 0.2010 0.157 Uiso 1 1 calc R U . . .
H27B H 0.3874 0.2889 0.1650 0.157 Uiso 1 1 calc R U . . .


_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 N2 1.703(3) . ?
Si1 Li1 3.135(5) . ?
Si1 C6 1.913(4) . ?
Si1 C9 1.912(4) . ?
Si1 C12 1.909(4) . ?
Si2 N3 1.698(3) . ?
Si2 Li1 3.157(5) . ?
Si2 C15 1.914(3) . ?
Si2 C18 1.910(4) . ?
Si2 C21 1.907(4) . ?
N1 Li1 2.043(6) . ?
N1 C1 1.473(4) . ?
N1 C2 1.490(4) . ?
N1 C4 1.487(4) . ?
N2 Li1 2.018(6) . ?
N2 Li2 2.015(6) . ?
N2 C3 1.467(4) . ?
N3 Li1 2.000(6) . ?
N3 Li2 2.004(6) . ?
N3 C5 1.467(4) . ?
O1 Li2 1.913(6) . ?
O1 C24 1.418(5) . ?
O1 C27 1.416(6) . ?
Li1 Li2 2.354(8) . ?
Li1 C2 2.697(6) . ?
Li1 C3 2.691(6) . ?
Li1 C4 2.752(6) . ?
Li1 C5 2.762(6) . ?
Li2 C5 2.762(7) . ?
C1 C1 1.527(6) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.521(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.529(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 1.0000 . ?
C6 C7 1.530(6) . ?
C6 C8 1.506(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 1.0000 . ?
C9 C10 1.517(6) . ?
C9 C11 1.523(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 1.0000 . ?
C12 C13 1.541(5) . ?
C12 C14 1.532(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 1.0000 . ?
C15 C16 1.542(5) . ?
C15 C17 1.528(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 1.0000 . ?
C18 C19 1.537(5) . ?
C18 C20 1.532(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 1.0000 . ?
C21 C22 1.529(5) . ?
C21 C23 1.531(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.476(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.470(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.389(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 Li1 35.81(13) . . ?
N2 Si1 C6 104.48(16) . . ?
N2 Si1 C9 117.40(15) . . ?
N2 Si1 C12 110.13(14) . . ?
C6 Si1 Li1 85.27(16) . . ?
C9 Si1 Li1 153.18(16) . . ?
C9 Si1 C6 109.91(17) . . ?
C12 Si1 Li1 89.80(14) . . ?
C12 Si1 C6 110.62(17) . . ?
C12 Si1 C9 104.35(16) . . ?
N3 Si2 Li1 34.37(13) . . ?
N3 Si2 C15 112.49(14) . . ?
N3 Si2 C18 113.39(15) . . ?
N3 Si2 C21 107.64(14) . . ?
C15 Si2 Li1 83.91(14) . . ?
C18 Si2 Li1 143.37(15) . . ?
C18 Si2 C15 106.10(16) . . ?
C21 Si2 Li1 98.30(15) . . ?
C21 Si2 C15 104.58(16) . . ?
C21 Si2 C18 112.35(16) . . ?
C1 N1 Li1 124.4(3) . . ?
C1 N1 C2 109.7(2) . . ?
C1 N1 C4 111.1(2) . . ?
C2 N1 Li1 98.3(2) . . ?
C4 N1 Li1 101.3(2) . . ?
C4 N1 C2 111.1(3) . . ?
Si1 N2 Li1 114.6(2) . . ?
Si1 N2 Li2 123.3(2) . . ?
Li2 N2 Li1 71.4(2) . . ?
C3 N2 Si1 117.5(2) . . ?
C3 N2 Li1 99.9(2) . . ?
C3 N2 Li2 116.4(3) . . ?
Si2 N3 Li1 117.0(2) . . ?
Si2 N3 Li2 126.6(2) . . ?
Li2 N3 Li1 72.0(2) . . ?
C5 N3 Si2 120.9(2) . . ?
C5 N3 Li1 104.5(2) . . ?
C5 N3 Li2 104.4(3) . . ?
C24 O1 Li2 130.6(3) . . ?
C27 O1 Li2 120.5(4) . . ?
C27 O1 C24 108.3(3) . . ?
Si1 Li1 Si2 124.25(17) . . ?
N1 Li1 Si1 115.6(2) . . ?
N1 Li1 Si2 111.8(2) . . ?
N1 Li1 Li2 100.8(3) . . ?
N1 Li1 C2 33.14(13) . . ?
N1 Li1 C3 61.97(17) . . ?
N1 Li1 C4 31.99(12) . . ?
N1 Li1 C5 61.01(16) . . ?
N2 Li1 Si1 29.60(11) . . ?
N2 Li1 Si2 124.3(2) . . ?
N2 Li1 N1 93.4(2) . . ?
N2 Li1 Li2 54.2(2) . . ?
N2 Li1 C2 61.32(17) . . ?
N2 Li1 C3 32.47(13) . . ?
N2 Li1 C4 111.8(2) . . ?
N2 Li1 C5 106.8(2) . . ?
N3 Li1 Si1 123.1(2) . . ?
N3 Li1 Si2 28.64(11) . . ?
N3 Li1 N1 91.9(2) . . ?
N3 Li1 N2 107.8(3) . . ?
N3 Li1 Li2 54.1(2) . . ?
N3 Li1 C2 93.9(2) . . ?
N3 Li1 C3 114.0(2) . . ?
N3 Li1 C4 61.92(17) . . ?
N3 Li1 C5 30.94(13) . . ?
Li2 Li1 Si1 71.7(2) . . ?
Li2 Li1 Si2 72.2(2) . . ?
Li2 Li1 C2 75.4(2) . . ?
Li2 Li1 C3 71.9(2) . . ?
Li2 Li1 C4 90.4(2) . . ?
Li2 Li1 C5 64.8(2) . . ?
C2 Li1 Si1 87.34(16) . . ?
C2 Li1 Si2 121.9(2) . . ?
C2 Li1 C4 53.53(14) . . ?
C2 Li1 C5 67.89(16) . . ?
C3 Li1 Si1 54.84(12) . . ?
C3 Li1 Si2 141.2(2) . . ?
C3 Li1 C2 32.80(12) . . ?
C3 Li1 C4 86.33(18) . . ?
C3 Li1 C5 96.1(2) . . ?
C4 Li1 Si1 140.4(2) . . ?
C4 Li1 Si2 79.83(15) . . ?
C4 Li1 C5 32.19(11) . . ?
C5 Li1 Si1 133.8(2) . . ?
C5 Li1 Si2 55.01(12) . . ?
N2 Li2 Li1 54.3(2) . . ?
N2 Li2 C5 106.8(3) . . ?
N3 Li2 N2 107.8(3) . . ?
N3 Li2 Li1 53.9(2) . . ?
N3 Li2 C5 30.96(13) . . ?
O1 Li2 N2 122.9(3) . . ?
O1 Li2 N3 121.7(3) . . ?
O1 Li2 Li1 161.3(4) . . ?
O1 Li2 C5 102.3(3) . . ?
Li1 Li2 C5 64.8(2) . . ?
N1 C1 C1 113.0(3) . 3_666 ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C1 C1 H1A 109.0 3_666 . ?
C1 C1 H1B 109.0 3_666 . ?
H1A C1 H1B 107.8 . . ?
N1 C2 Li1 48.56(18) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C3 112.2(3) . . ?
Li1 C2 H2A 152.3 . . ?
Li1 C2 H2B 96.6 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 Li1 73.4(2) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N2 C3 Li1 47.60(18) . . ?
N2 C3 C2 111.8(3) . . ?
N2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
Li1 C3 H3A 151.6 . . ?
Li1 C3 H3B 96.9 . . ?
C2 C3 Li1 73.8(2) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 Li1 46.72(17) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
N1 C4 C5 113.1(3) . . ?
Li1 C4 H4A 149.2 . . ?
Li1 C4 H4B 99.5 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 Li1 74.3(2) . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
N3 C5 Li1 44.51(17) . . ?
N3 C5 Li2 44.66(19) . . ?
N3 C5 C4 115.1(3) . . ?
N3 C5 H5A 108.5 . . ?
N3 C5 H5B 108.5 . . ?
Li1 C5 H5A 140.1 . . ?
Li1 C5 H5B 109.3 . . ?
Li2 C5 Li1 50.44(17) . . ?
Li2 C5 H5A 137.9 . . ?
Li2 C5 H5B 67.6 . . ?
C4 C5 Li1 73.6(2) . . ?
C4 C5 Li2 112.6(2) . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
Si1 C6 H6A 104.7 . . ?
C7 C6 Si1 113.7(3) . . ?
C7 C6 H6A 104.7 . . ?
C8 C6 Si1 117.5(3) . . ?
C8 C6 H6A 104.7 . . ?
C8 C6 C7 110.3(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 106.8 . . ?
C10 C9 Si1 115.2(3) . . ?
C10 C9 H9A 106.8 . . ?
C10 C9 C11 107.2(4) . . ?
C11 C9 Si1 113.5(3) . . ?
C11 C9 H9A 106.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 105.2 . . ?
C13 C12 Si1 117.7(2) . . ?
C13 C12 H12A 105.2 . . ?
C14 C12 Si1 111.9(2) . . ?
C14 C12 H12A 105.2 . . ?
C14 C12 C13 110.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 107.9 . . ?
C16 C15 Si2 110.8(2) . . ?
C16 C15 H15A 107.9 . . ?
C17 C15 Si2 112.9(3) . . ?
C17 C15 H15A 107.9 . . ?
C17 C15 C16 109.3(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 106.0 . . ?
C19 C18 Si2 113.2(3) . . ?
C19 C18 H18A 106.0 . . ?
C20 C18 Si2 115.2(3) . . ?
C20 C18 H18A 106.0 . . ?
C20 C18 C19 109.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 105.4 . . ?
C22 C21 Si2 115.8(3) . . ?
C22 C21 H21A 105.4 . . ?
C22 C21 C23 109.8(3) . . ?
C23 C21 Si2 114.0(3) . . ?
C23 C21 H21A 105.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 H24A 110.3 . . ?
O1 C24 H24B 110.3 . . ?
O1 C24 C25 107.0(4) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C24 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 C24 105.0(4) . . ?
C26 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 C25 107.0(5) . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
O1 C27 H27A 110.0 . . ?
O1 C27 H27B 110.0 . . ?
C26 C27 O1 108.4(5) . . ?
C26 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?

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 N2 C3 Li1 -124.5(3) . . . . ?
Si1 N2 C3 C2 -164.0(2) . . . . ?
Si2 N3 C5 Li1 134.6(3) . . . . ?
Si2 N3 C5 Li2 -150.7(3) . . . . ?
Si2 N3 C5 C4 111.9(3) . . . . ?
N1 C2 C3 N2 59.1(4) . . . . ?
N1 C2 C3 Li1 29.8(2) . . . . ?
N1 C4 C5 N3 42.9(4) . . . . ?
N1 C4 C5 Li1 26.5(2) . . . . ?
N1 C4 C5 Li2 -6.2(4) . . . . ?
O1 C24 C25 C26 -6.0(7) . . . . ?
Li1 Si1 N2 Li2 -83.2(3) . . . . ?
Li1 Si1 N2 C3 116.8(3) . . . . ?
Li1 Si2 N3 Li2 86.9(3) . . . . ?
Li1 Si2 N3 C5 -129.3(4) . . . . ?
Li1 N1 C1 C1 -48.2(5) . . . 3_666 ?
Li1 N1 C2 C3 -39.4(3) . . . . ?
Li1 N1 C4 C5 -36.1(3) . . . . ?
Li1 N2 C3 C2 -39.5(3) . . . . ?
Li1 N3 C5 Li2 74.7(3) . . . . ?
Li1 N3 C5 C4 -22.7(4) . . . . ?
Li1 C2 C3 N2 29.3(2) . . . . ?
Li1 C4 C5 N3 16.4(3) . . . . ?
Li1 C4 C5 Li2 -32.6(2) . . . . ?
Li2 N2 C3 Li1 74.1(3) . . . . ?
Li2 N2 C3 C2 34.6(4) . . . . ?
Li2 N3 C5 Li1 -74.7(3) . . . . ?
Li2 N3 C5 C4 -97.4(3) . . . . ?
Li2 O1 C24 C25 163.0(4) . . . . ?
Li2 O1 C27 C26 -152.9(6) . . . . ?
C1 N1 C2 Li1 131.2(3) . . . . ?
C1 N1 C2 C3 91.8(3) . . . . ?
C1 N1 C4 Li1 -134.0(3) . . . . ?
C1 N1 C4 C5 -170.1(3) . . . . ?
C2 N1 C1 C1 -163.8(3) . . . 3_666 ?
C2 N1 C4 Li1 103.6(3) . . . . ?
C2 N1 C4 C5 67.5(3) . . . . ?
C4 N1 C1 C1 73.0(4) . . . 3_666 ?
C4 N1 C2 Li1 -105.6(3) . . . . ?
C4 N1 C2 C3 -145.0(3) . . . . ?
C6 Si1 N2 Li1 59.8(3) . . . . ?
C6 Si1 N2 Li2 -23.4(3) . . . . ?
C6 Si1 N2 C3 176.6(2) . . . . ?
C9 Si1 N2 Li1 -178.2(2) . . . . ?
C9 Si1 N2 Li2 98.6(3) . . . . ?
C9 Si1 N2 C3 -61.4(3) . . . . ?
C12 Si1 N2 Li1 -59.0(3) . . . . ?
C12 Si1 N2 Li2 -142.2(3) . . . . ?
C12 Si1 N2 C3 57.8(3) . . . . ?
C15 Si2 N3 Li1 36.0(3) . . . . ?
C15 Si2 N3 Li2 123.0(3) . . . . ?
C15 Si2 N3 C5 -93.3(3) . . . . ?
C18 Si2 N3 Li1 156.4(2) . . . . ?
C18 Si2 N3 Li2 -116.6(3) . . . . ?
C18 Si2 N3 C5 27.1(3) . . . . ?
C21 Si2 N3 Li1 -78.7(2) . . . . ?
C21 Si2 N3 Li2 8.3(3) . . . . ?
C21 Si2 N3 C5 152.0(2) . . . . ?
C24 O1 C27 C26 18.3(9) . . . . ?
C24 C25 C26 C27 17.1(9) . . . . ?
C25 C26 C27 O1 -22.0(10) . . . . ?
C27 O1 C24 C25 -7.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_and12_auto
_database_code_depnum_ccdc_archive 'CCDC 2365246'
loop_
_audit_author_name
_audit_author_address
'Lev N. Zakharov'
;Oregon State University
United States of America
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-06-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H114 N8 O2 Si4 Ti2'
_chemical_formula_sum            'C50 H114 N8 O2 Si4 Ti2'
_chemical_formula_weight         1067.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H60H8Si4Ti2
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'
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'
Ti Ti 0.2191 1.8069 '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                   13.8754(3)
_cell_length_b                   13.7638(2)
_cell_length_c                   18.1998(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.737(2)
_cell_angle_gamma                90
_cell_volume                     3228.59(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.5610
_cell_measurement_theta_min      4.1370
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    3.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25746
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.885
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  -9.00   1.00    2.00    --  -47.14 120.00 158.00   42
  2  ω    -81.00 -54.00   1.00    2.00    --  -47.14 120.00 158.00   27
  3  ω   -119.00 -68.00   1.00    2.00    --  -47.14-153.00 -83.00   51
  4  ω     37.00  62.00   1.00    2.00    --   47.14-120.00  74.00   25
  5  ω   -138.00-101.00   1.00   10.00    --  -86.25-120.00  74.00   37
  6  ω     99.00 164.00   1.00   10.00    --  104.22 120.00 158.00   65
  7  ω     90.00 115.00   1.00   10.00    --  104.22-153.00 -83.00   25
  8  ω     98.00 123.00   1.00   10.00    --  104.22 153.00 -43.00   25
  9  ω     46.00  71.00   1.00   10.00    --  104.22-120.00  74.00   25
 10  ω   -119.00 -85.00   1.00    2.00    --  -47.14 -77.00 -60.00   34
 11  ω   -117.00 -92.00   1.00    2.00    --  -47.14 -77.00 -90.00   25
 12  ω     87.00 118.00   1.00    2.00    --   47.14  77.00  90.00   31
 13  ω     92.00 117.00   1.00    2.00    --   47.14  77.00-150.00   25
 14  ω     86.00 112.00   1.00    2.00    --   47.14  77.00 -30.00   26
 15  ω     86.00 113.00   1.00    2.00    --   47.14  77.00  60.00   27
 16  ω     86.00 112.00   1.00    2.00    --   47.14  77.00  30.00   26
 17  ω    -51.00 -16.00   1.00   10.00    --  -86.25  45.00 -90.00   35
 18  ω    -49.00 -17.00   1.00   10.00    --  -86.25  45.00   0.00   32
 19  ω   -157.00-109.00   1.00   10.00    --  -86.25 -94.00 -60.00   48
 20  ω   -125.00-100.00   1.00   10.00    --  -86.25-153.00 -83.00   25
 21  ω    -45.00 -19.00   1.00   10.00    --  -86.25  45.00 -60.00   26
 22  ω    -49.00 -20.00   1.00   10.00    --  -86.25  45.00 -30.00   29
 23  ω     92.00 176.00   1.00   10.00    --  104.22  45.00 -30.00   84
 24  ω     45.00  70.00   1.00   10.00    --  104.22 -61.00 150.00   25
 25  ω     32.00  70.00   1.00   10.00    --  104.22 -61.00  90.00   38
 26  ω     77.00 107.00   1.00   10.00    --  104.22-125.00 120.00   30
 27  ω     32.00  64.00   1.00   10.00    --  104.22 -61.00 120.00   32
 28  ω     35.00 102.00   1.00   10.00    --  104.22 -94.00-180.00   67
 29  ω     38.00  70.00   1.00   10.00    --  104.22-125.00 120.00   32
 30  ω     32.00 106.00   1.00   10.00    --  104.22 -94.00  90.00   74
 31  ω     42.00 100.00   1.00   10.00    --  104.22 -77.00  90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1055659000
_diffrn_orient_matrix_UB_12      0.0501091000
_diffrn_orient_matrix_UB_13      -0.0419050000
_diffrn_orient_matrix_UB_21      -0.0548960000
_diffrn_orient_matrix_UB_22      -0.0991707000
_diffrn_orient_matrix_UB_23      -0.0105855000
_diffrn_orient_matrix_UB_31      -0.0120631000
_diffrn_orient_matrix_UB_32      0.0131550000
_diffrn_orient_matrix_UB_33      0.0802109000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5425
_reflns_number_total             6443
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.051
_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)+(0.0288P)²+4.6180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1193
_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:
 C4(H4A,H4B), C5(H5A,H5B), C2(H2A,H2B), C1(H1A,H1B), C22(H22A,H22B), C25(H25A,
 H25B), C24(H24A,H24B), C23(H23A,H23B)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C13(H13A,H13B,
 H13C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C),
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C26A(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Ti1 Ti 0.27127(3) 0.11202(3) 0.32937(2) 0.02400(12) Uani 1 1 d . . . . .
Si1 Si 0.28241(6) -0.11658(6) 0.24903(4) 0.03665(18) Uani 1 1 d . . . . .
Si2 Si 0.27461(6) 0.35273(6) 0.36982(5) 0.03580(18) Uani 1 1 d . . . . .
N3 N 0.31092(16) 0.00379(16) 0.27190(12) 0.0301(5) Uani 1 1 d . . . . .
N1 N 0.44207(15) 0.08266(15) 0.40867(11) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.33005(15) 0.24985(16) 0.34936(13) 0.0293(5) Uani 1 1 d . . . . .
N4 N 0.20441(16) 0.07398(16) 0.38675(12) 0.0298(5) Uani 1 1 d . . . . .
C14 C 0.3017(2) 0.4681(2) 0.3210(2) 0.0466(7) Uani 1 1 d . . . . .
C17 C 0.2278(3) 0.5483(3) 0.3246(3) 0.0728(12) Uani 1 1 d . . . . .
H17A H 0.156032 0.527043 0.296880 0.109 Uiso 1 1 calc R U . . .
H17B H 0.240881 0.607025 0.299329 0.109 Uiso 1 1 calc R U . . .
H17C H 0.239126 0.562304 0.379991 0.109 Uiso 1 1 calc R U . . .
C15 C 0.4118(3) 0.5076(3) 0.3627(3) 0.0821(14) Uani 1 1 d . . . . .
H15A H 0.424237 0.519502 0.418595 0.123 Uiso 1 1 calc R U . . .
H15B H 0.419495 0.568559 0.337606 0.123 Uiso 1 1 calc R U . . .
H15C H 0.462156 0.460020 0.358681 0.123 Uiso 1 1 calc R U . . .
C16 C 0.2842(4) 0.4490(3) 0.2348(3) 0.0837(14) Uani 1 1 d . . . . .
H16A H 0.331165 0.397476 0.231523 0.126 Uiso 1 1 calc R U . . .
H16B H 0.298053 0.508529 0.210834 0.126 Uiso 1 1 calc R U . . .
H16C H 0.212202 0.428776 0.206538 0.126 Uiso 1 1 calc R U . . .
C8 C 0.2219(3) -0.1396(2) 0.13801(18) 0.0447(7) Uani 1 1 d . . . . .
C13 C 0.1308(2) 0.3381(3) 0.3354(2) 0.0529(8) Uani 1 1 d . . . . .
H13A H 0.100512 0.342715 0.277601 0.079 Uiso 1 1 calc R U . . .
H13B H 0.102012 0.389371 0.358559 0.079 Uiso 1 1 calc R U . . .
H13C H 0.114503 0.274454 0.352041 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4022(3) -0.1949(3) 0.2885(2) 0.0569(9) Uani 1 1 d . . . . .
H6A H 0.454475 -0.170693 0.268763 0.085 Uiso 1 1 calc R U . . .
H6B H 0.384216 -0.262088 0.270812 0.085 Uiso 1 1 calc R U . . .
H6C H 0.430039 -0.192766 0.346444 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3239(3) 0.3765(3) 0.4795(2) 0.0668(10) Uani 1 1 d . . . . .
H12A H 0.299983 0.324765 0.505696 0.100 Uiso 1 1 calc R U . . .
H12B H 0.297361 0.439175 0.489396 0.100 Uiso 1 1 calc R U . . .
H12C H 0.399891 0.377935 0.500602 0.100 Uiso 1 1 calc R U . . .
C9 C 0.2926(3) -0.1020(4) 0.0974(2) 0.0730(12) Uani 1 1 d . . . . .
H9A H 0.301436 -0.031636 0.105272 0.110 Uiso 1 1 calc R U . . .
H9B H 0.261485 -0.116145 0.040635 0.110 Uiso 1 1 calc R U . . .
H9C H 0.360309 -0.133977 0.120038 0.110 Uiso 1 1 calc R U . . .
C7 C 0.1887(3) -0.1591(3) 0.2937(2) 0.0594(9) Uani 1 1 d . . . . .
H7A H 0.224676 -0.166258 0.350981 0.089 Uiso 1 1 calc R U . . .
H7B H 0.159586 -0.221821 0.270623 0.089 Uiso 1 1 calc R U . . .
H7C H 0.132681 -0.111416 0.282965 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1182(3) -0.0875(4) 0.1053(2) 0.0882(16) Uani 1 1 d . . . . .
H11A H 0.069907 -0.117562 0.126540 0.132 Uiso 1 1 calc R U . . .
H11B H 0.089873 -0.092363 0.047509 0.132 Uiso 1 1 calc R U . . .
H11C H 0.127848 -0.018934 0.120881 0.132 Uiso 1 1 calc R U . . .
C10 C 0.2041(5) -0.2476(3) 0.1191(3) 0.0898(16) Uani 1 1 d . . . . .
H10A H 0.270862 -0.281619 0.138115 0.135 Uiso 1 1 calc R U . . .
H10B H 0.170426 -0.256297 0.061733 0.135 Uiso 1 1 calc R U . . .
H10C H 0.159520 -0.274221 0.145190 0.135 Uiso 1 1 calc R U . . .
C4 C 0.4879(2) 0.17670(19) 0.44273(16) 0.0332(6) Uani 1 1 d . . . . .
H4A H 0.564348 0.173952 0.459666 0.040 Uiso 1 1 calc R U . . .
H4B H 0.470419 0.191935 0.489506 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4444(2) 0.2543(2) 0.37998(17) 0.0361(6) Uani 1 1 d . . . . .
H5A H 0.468148 0.319186 0.403001 0.043 Uiso 1 1 calc R U . . .
H5B H 0.469525 0.243534 0.336307 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4084(2) 0.0435(2) 0.26984(16) 0.0338(6) Uani 1 1 d . . . . .
C2 C 0.48938(19) 0.0429(2) 0.35346(15) 0.0325(6) Uani 1 1 d . . . . .
H2A H 0.513929 -0.024278 0.369028 0.039 Uiso 1 1 calc R U . . .
H2B H 0.549635 0.083114 0.355858 0.039 Uiso 1 1 calc R U . . .
C1 C 0.44521(17) 0.01195(19) 0.47099(14) 0.0278(5) Uani 1 1 d . . . . .
H1A H 0.411236 -0.048959 0.445331 0.033 Uiso 1 1 calc R U . . .
H1B H 0.404552 0.038380 0.501109 0.033 Uiso 1 1 calc R U . . .
O1 O 0.14409(13) 0.15727(14) 0.22755(10) 0.0346(4) Uani 1 1 d . . . . .
C22 C 0.1591(2) 0.1963(3) 0.15885(17) 0.0463(8) Uani 1 1 d . . . . .
H22A H 0.187041 0.146340 0.133003 0.056 Uiso 1 1 calc R U . . .
H22B H 0.206941 0.252578 0.173210 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0370(2) 0.1297(2) 0.20799(17) 0.0433(7) Uani 1 1 d . . . . .
H25A H 0.008160 0.162266 0.243843 0.052 Uiso 1 1 calc R U . . .
H25B H 0.031173 0.058553 0.213049 0.052 Uiso 1 1 calc R U . . .
C24 C -0.0203(3) 0.1611(3) 0.12409(19) 0.0608(10) Uani 1 1 d . . . . .
H24A H -0.037461 0.104397 0.088105 0.073 Uiso 1 1 calc R U . . .
H24B H -0.085428 0.195015 0.118970 0.073 Uiso 1 1 calc R U . . .
C23 C 0.0505(3) 0.2271(4) 0.1054(2) 0.0779(14) Uani 1 1 d . . . . .
H23A H 0.037151 0.295332 0.116096 0.093 Uiso 1 1 calc R U . . .
H23B H 0.041681 0.221143 0.049101 0.093 Uiso 1 1 calc R U . . .
C21 C 0.1841(3) -0.0456(3) 0.4804(2) 0.0514(8) Uani 1 1 d . . . . .
H3A H 0.436(2) 0.009(2) 0.2350(17) 0.038(8) Uiso 1 1 d . . . . .
H3B H 0.402(2) 0.112(2) 0.2509(17) 0.038(8) Uiso 1 1 d . . . . .
C26A C 0.0380(3) 0.0586(4) 0.4003(3) 0.097(2) Uani 1 1 d . . . A 2
H26A H 0.018051 0.123626 0.377855 0.146 Uiso 1 1 calc R U . A 2
H26B H 0.004070 0.044774 0.437765 0.146 Uiso 1 1 calc R U . A 2
H26C H 0.016290 0.010314 0.357682 0.146 Uiso 1 1 calc R U . A 2
C18A C 0.1542(2) 0.0541(2) 0.44267(17) 0.0416(7) Uani 1 1 d . . . A 2
C27 C 0.1918(6) 0.1291(4) 0.5095(3) 0.0814(16) Uani 1 1 d . . . . .
H27A H 0.168(4) 0.192(4) 0.489(3) 0.086(15) Uiso 1 1 d . . . . .
H21A H 0.161(3) -0.098(3) 0.442(2) 0.072(13) Uiso 1 1 d . . . . .
H21B H 0.152(3) -0.059(3) 0.520(2) 0.070(11) Uiso 1 1 d . . . . .
H27B H 0.158(3) 0.114(3) 0.544(3) 0.081(13) Uiso 1 1 d . . . . .
H21C H 0.259(3) -0.053(3) 0.509(2) 0.072(12) Uiso 1 1 d . . . . .
H27C H 0.266(7) 0.117(6) 0.536(5) 0.20(4) Uiso 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
Ti1 N3 2.010(2) . ?
Ti1 N1 2.308(2) . ?
Ti1 N2 2.044(2) . ?
Ti1 N4 1.715(2) . ?
Ti1 C3 2.685(3) . ?
Ti1 O1 2.1246(17) . ?
Si1 N3 1.718(2) . ?
Si1 C8 1.906(3) . ?
Si1 C6 1.886(4) . ?
Si1 C7 1.864(3) . ?
Si2 N2 1.717(2) . ?
Si2 C14 1.923(3) . ?
Si2 C13 1.868(3) . ?
Si2 C12 1.884(4) . ?
N3 C3 1.472(3) . ?
N1 C4 1.474(3) . ?
N1 C2 1.493(3) . ?
N1 C1 1.483(3) . ?
N2 C5 1.476(3) . ?
N4 C18A 1.457(3) . ?
C14 C17 1.524(4) . ?
C14 C15 1.533(5) . ?
C14 C16 1.518(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 C9 1.521(5) . ?
C8 C11 1.518(5) . ?
C8 C10 1.525(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 C2 1.521(4) . ?
C3 H3A 0.98(3) . ?
C3 H3B 0.99(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 C1 1.532(4) 3_656 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
O1 C22 1.445(3) . ?
O1 C25 1.444(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.520(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.501(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.467(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C21 C18A 1.522(4) . ?
C21 H21A 0.98(4) . ?
C21 H21B 1.00(4) . ?
C21 H21C 0.98(4) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26A C18A 1.509(5) . ?
C18A C27 1.533(6) . ?
C27 H27A 0.95(5) . ?
C27 H27B 0.94(5) . ?
C27 H27C 0.98(9) . ?

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
N3 Ti1 N1 77.31(8) . . ?
N3 Ti1 N2 127.76(9) . . ?
N3 Ti1 C3 32.71(8) . . ?
N3 Ti1 O1 93.57(8) . . ?
N1 Ti1 C3 58.27(8) . . ?
N2 Ti1 N1 78.56(8) . . ?
N2 Ti1 C3 95.86(9) . . ?
N2 Ti1 O1 91.78(8) . . ?
N4 Ti1 N3 113.85(10) . . ?
N4 Ti1 N1 103.14(9) . . ?
N4 Ti1 N2 116.43(10) . . ?
N4 Ti1 C3 139.66(10) . . ?
N4 Ti1 O1 99.13(8) . . ?
O1 Ti1 N1 157.73(7) . . ?
O1 Ti1 C3 103.58(8) . . ?
N3 Si1 C8 112.86(13) . . ?
N3 Si1 C6 111.58(14) . . ?
N3 Si1 C7 109.39(14) . . ?
C6 Si1 C8 106.81(15) . . ?
C7 Si1 C8 107.79(16) . . ?
C7 Si1 C6 108.23(18) . . ?
N2 Si2 C14 113.64(13) . . ?
N2 Si2 C13 110.30(13) . . ?
N2 Si2 C12 110.93(15) . . ?
C13 Si2 C14 107.54(15) . . ?
C13 Si2 C12 107.29(18) . . ?
C12 Si2 C14 106.86(17) . . ?
Si1 N3 Ti1 139.25(12) . . ?
C3 N3 Ti1 99.72(16) . . ?
C3 N3 Si1 118.91(18) . . ?
C4 N1 Ti1 106.99(14) . . ?
C4 N1 C2 112.1(2) . . ?
C4 N1 C1 111.64(19) . . ?
C2 N1 Ti1 104.41(14) . . ?
C1 N1 Ti1 109.01(14) . . ?
C1 N1 C2 112.2(2) . . ?
Si2 N2 Ti1 128.53(11) . . ?
C5 N2 Ti1 114.08(16) . . ?
C5 N2 Si2 112.93(18) . . ?
C18A N4 Ti1 171.6(2) . . ?
C17 C14 Si2 109.2(2) . . ?
C17 C14 C15 106.5(3) . . ?
C15 C14 Si2 113.2(2) . . ?
C16 C14 Si2 110.5(2) . . ?
C16 C14 C17 108.5(3) . . ?
C16 C14 C15 108.7(4) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C8 Si1 110.4(2) . . ?
C9 C8 C10 107.5(3) . . ?
C11 C8 Si1 108.6(2) . . ?
C11 C8 C9 109.7(4) . . ?
C11 C8 C10 108.7(4) . . ?
C10 C8 Si1 111.9(3) . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C4 H4A 110.1 . . ?
N1 C4 H4B 110.1 . . ?
N1 C4 C5 108.2(2) . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
N2 C5 C4 109.1(2) . . ?
N2 C5 H5A 109.9 . . ?
N2 C5 H5B 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
Ti1 C3 H3A 160.2(17) . . ?
Ti1 C3 H3B 79.5(17) . . ?
N3 C3 Ti1 47.57(12) . . ?
N3 C3 C2 108.5(2) . . ?
N3 C3 H3A 115.2(18) . . ?
N3 C3 H3B 113.0(18) . . ?
C2 C3 Ti1 88.27(15) . . ?
C2 C3 H3A 108.9(17) . . ?
C2 C3 H3B 106.9(17) . . ?
H3A C3 H3B 104(2) . . ?
N1 C2 C3 109.0(2) . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C1 C1 114.1(3) . 3_656 ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C1 C1 H1A 108.7 3_656 . ?
C1 C1 H1B 108.7 3_656 . ?
H1A C1 H1B 107.6 . . ?
C22 O1 Ti1 121.63(16) . . ?
C25 O1 Ti1 125.76(16) . . ?
C25 O1 C22 110.4(2) . . ?
O1 C22 H22A 111.1 . . ?
O1 C22 H22B 111.1 . . ?
O1 C22 C23 103.3(2) . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
O1 C25 H25A 110.4 . . ?
O1 C25 H25B 110.4 . . ?
O1 C25 C24 106.5(2) . . ?
H25A C25 H25B 108.6 . . ?
C24 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
C25 C24 H24A 110.7 . . ?
C25 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C23 C24 C25 105.4(3) . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C24 C23 C22 105.6(3) . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C18A C21 H21A 112(2) . . ?
C18A C21 H21B 112(2) . . ?
C18A C21 H21C 113(2) . . ?
H21A C21 H21B 106(3) . . ?
H21A C21 H21C 107(3) . . ?
H21B C21 H21C 106(3) . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C18A C26A H26A 109.5 . . ?
C18A C26A H26B 109.5 . . ?
C18A C26A H26C 109.5 . . ?
N4 C18A C21 111.3(2) . . ?
N4 C18A C26A 109.4(2) . . ?
N4 C18A C27 108.5(3) . . ?
C21 C18A C27 107.1(3) . . ?
C26A C18A C21 109.2(3) . . ?
C26A C18A C27 111.3(4) . . ?
C18A C27 H27A 109(3) . . ?
C18A C27 H27B 106(3) . . ?
C18A C27 H27C 105(5) . . ?
H27A C27 H27B 106(4) . . ?
H27A C27 H27C 120(6) . . ?
H27B C27 H27C 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
Ti1 N3 C3 C2 69.5(2) . . . . ?
Ti1 N1 C4 C5 -38.0(2) . . . . ?
Ti1 N1 C2 C3 2.8(2) . . . . ?
Ti1 N1 C1 C1 -178.7(2) . . . 3_656 ?
Ti1 N2 C5 C4 -42.9(3) . . . . ?
Ti1 C3 C2 N1 -2.3(2) . . . . ?
Ti1 O1 C22 C23 -174.8(2) . . . . ?
Ti1 O1 C25 C24 -168.3(2) . . . . ?
Si1 N3 C3 Ti1 -166.6(2) . . . . ?
Si1 N3 C3 C2 -97.0(2) . . . . ?
Si2 N2 C5 C4 115.5(2) . . . . ?
N3 C3 C2 N1 -46.1(3) . . . . ?
N1 C4 C5 N2 53.5(3) . . . . ?
C14 Si2 N2 Ti1 -142.38(16) . . . . ?
C14 Si2 N2 C5 63.0(2) . . . . ?
C8 Si1 N3 Ti1 118.0(2) . . . . ?
C8 Si1 N3 C3 -82.5(2) . . . . ?
C13 Si2 N2 Ti1 -21.5(2) . . . . ?
C13 Si2 N2 C5 -176.1(2) . . . . ?
C6 Si1 N3 Ti1 -121.7(2) . . . . ?
C6 Si1 N3 C3 37.7(2) . . . . ?
C12 Si2 N2 Ti1 97.2(2) . . . . ?
C12 Si2 N2 C5 -57.4(2) . . . . ?
C7 Si1 N3 Ti1 -2.0(3) . . . . ?
C7 Si1 N3 C3 157.5(2) . . . . ?
C4 N1 C2 C3 -112.7(2) . . . . ?
C4 N1 C1 C1 -60.7(3) . . . 3_656 ?
C2 N1 C4 C5 75.8(3) . . . . ?
C2 N1 C1 C1 66.2(3) . . . 3_656 ?
C1 N1 C4 C5 -157.2(2) . . . . ?
C1 N1 C2 C3 120.7(2) . . . . ?
O1 C22 C23 C24 -29.4(4) . . . . ?
O1 C25 C24 C23 -14.0(4) . . . . ?
C22 O1 C25 C24 -5.0(4) . . . . ?
C25 O1 C22 C23 21.1(4) . . . . ?
C25 C24 C23 C22 26.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.053
_oxdiff_exptl_absorpt_empirical_full_min 0.680
####################################################################### 
# 
# 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_AND024
_database_code_depnum_ccdc_archive 'CCDC 2365247'
loop_
_audit_author_name
_audit_author_address
'Lev N. Zakharov'
;Oregon State University
United States of America
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H80 Cl2 N6 Si4 V2'
_chemical_formula_sum            'C34 H80 Cl2 N6 Si4 V2'
_chemical_formula_weight         858.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
V V 0.0687 2.1097 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2464(3)
_cell_length_b                   12.2692(5)
_cell_length_c                   17.2053(5)
_cell_angle_alpha                106.737(3)
_cell_angle_beta                 99.474(2)
_cell_angle_gamma                100.523(3)
_cell_volume                     2368.36(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10834
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      75.2250
_cell_measurement_theta_min      2.7390
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    5.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29776
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.067
_diffrn_reflns_theta_min         2.756
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'XtaLAB SynergyS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6982
_reflns_number_total             9490
_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 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'CrysAlisPro (Rigaku OD, 2022)'
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9490
_refine_ls_number_restraints     676
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0939P)²+3.4663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C18, C18A}
{C20, C20A}
{C4, C4A}
{N3, N3A}
{N4, N4A}
2. Restrained distances
 C4-C5 = C4-C5A = C22-C23 = C22A-C23A
 1.524 with sigma of 0.02
 Si4-C30 = Si4-C31 = Si4-C32 = Si4A-C30A = Si4A-C31A
 1.863 with sigma of 0.02
 Si4A-C32A
 1.863 with sigma of 0.02
 N4-C21 = N4A-C21A = N5-C20 = N3-C5 = N3A-C5A = N4-C22
 1.454 with sigma of 0.02
 N4A-C22A = N6-C23 = N6-C23A
 1.454 with sigma of 0.02
 C32-C33 = C32-C34 = C32-C35 = C32A-C33A = C32A-C34A = C32A-C35A
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C18A)
Uanis(C20) = Uanis(C20A)
Uanis(C4) = Uanis(C4A)
Uanis(N3) = Uanis(N3A)
Uanis(N4) = Uanis(N4A)
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
 Sof(N3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(1)
 Sof(N3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(N4A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=
 Sof(H23C)=Sof(H23D)=Sof(Si4A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(2)
 Sof(N4)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C20)=Sof(H20C)=Sof(H20D)=Sof(C21)=
 Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(Si4)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C4A(H4AA,
 H4AB), C5A(H5AA,H5AB), C18A(H18A,H18B), C20A(H20A,H20B), C21A(H21A,H21B),
 C22A(H22C,H22D), C23A(H23C,H23D), C18(H18C,H18D), C20(H20C,H20D), C21(H21C,
 H21D), C22(H22A,H22B), C23(H23A,H23B)
6.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C33A(H33D,H33E,H33F), C34A(H34D,
 H34E,H34F), C35A(H35D,H35E,H35F), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_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
V1 V 0.59666(6) 0.31138(6) 0.36511(4) 0.03983(19) Uani 1 1 d . U . . .
V2 V 0.38107(6) 0.20196(6) 0.16355(4) 0.0430(2) Uani 1 1 d . U . . .
Cl1 Cl 0.40165(8) 0.30755(9) 0.31367(5) 0.0469(3) Uani 1 1 d . U . . .
Cl2 Cl 0.58337(8) 0.23337(9) 0.21518(5) 0.0461(2) Uani 1 1 d . U . . .
Si1 Si 0.72019(11) 0.08926(11) 0.36147(7) 0.0498(3) Uani 1 1 d . U . . .
Si3 Si 0.14642(10) 0.06778(13) 0.20978(8) 0.0578(3) Uani 1 1 d . U . . .
Si2 Si 0.76708(11) 0.54719(12) 0.35011(8) 0.0565(3) Uani 1 1 d . U . . .
N1 N 0.5813(3) 0.3791(3) 0.49301(19) 0.0444(8) Uani 1 1 d . U . . .
N2 N 0.6388(3) 0.1857(3) 0.4004(2) 0.0479(8) Uani 1 1 d . U . . .
N5 N 0.2545(3) 0.0770(4) 0.1550(2) 0.0584(10) Uani 1 1 d D U . . .
N6 N 0.3499(4) 0.3041(4) 0.1005(2) 0.0656(11) Uani 1 1 d D U . . .
C1 C 0.4950(4) 0.4465(4) 0.5137(2) 0.0481(10) Uani 1 1 d . U . . .
H1A H 0.5024 0.4714 0.5748 0.058 Uiso 1 1 calc R U . . .
H1B H 0.4179 0.3941 0.4870 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5499(4) 0.2701(4) 0.5131(3) 0.0557(11) Uani 1 1 d . U . . .
H2A H 0.4689 0.2307 0.4858 0.067 Uiso 1 1 calc R U . . .
H2B H 0.5588 0.2896 0.5741 0.067 Uiso 1 1 calc R U . . .
C3 C 0.6238(5) 0.1881(5) 0.4840(3) 0.0610(12) Uani 1 1 d . U . . .
H3A H 0.6992 0.2146 0.5237 0.073 Uiso 1 1 calc R U . . .
H3B H 0.5877 0.1081 0.4823 0.073 Uiso 1 1 calc R U . . .
N3 N 0.7199(3) 0.4476(3) 0.3990(2) 0.0517(9) Uani 0.537(19) 1 d D U P A 1
C4 C 0.7000(4) 0.4484(4) 0.5393(2) 0.0529(11) Uani 0.537(19) 1 d D U P A 1
H4A H 0.7279 0.4147 0.5823 0.064 Uiso 0.537(19) 1 calc R U P A 1
H4B H 0.6980 0.5302 0.5681 0.064 Uiso 0.537(19) 1 calc R U P A 1
C5 C 0.7832(7) 0.4495(12) 0.4828(5) 0.051(3) Uani 0.537(19) 1 d D U P A 1
H5A H 0.8466 0.5209 0.5079 0.062 Uiso 0.537(19) 1 calc R U P A 1
H5B H 0.8158 0.3801 0.4759 0.062 Uiso 0.537(19) 1 calc R U P A 1
N3A N 0.7199(3) 0.4476(3) 0.3990(2) 0.0517(9) Uani 0.463(19) 1 d D U P A 2
C4A C 0.7000(4) 0.4484(4) 0.5393(2) 0.0529(11) Uani 0.463(19) 1 d . U P A 2
H4AA H 0.6967 0.5049 0.5926 0.064 Uiso 0.463(19) 1 calc R U P A 2
H4AB H 0.7454 0.3944 0.5525 0.064 Uiso 0.463(19) 1 calc R U P A 2
C5A C 0.7578(9) 0.5132(13) 0.4913(5) 0.052(3) Uani 0.463(19) 1 d D U P A 2
H5AA H 0.8414 0.5253 0.5094 0.062 Uiso 0.463(19) 1 calc R U P A 2
H5AB H 0.7405 0.5913 0.5029 0.062 Uiso 0.463(19) 1 calc R U P A 2
C6 C 0.8275(5) 0.0796(6) 0.4496(4) 0.0777(16) Uani 1 1 d . U . . .
H6A H 0.8728 0.0252 0.4271 0.117 Uiso 1 1 calc R U . . .
H6B H 0.8781 0.1574 0.4802 0.117 Uiso 1 1 calc R U . . .
H6C H 0.7874 0.0511 0.4875 0.117 Uiso 1 1 calc R U . . .
C7 C 0.8057(4) 0.1401(5) 0.2925(4) 0.0650(13) Uani 1 1 d . U . . .
H7A H 0.8499 0.0833 0.2722 0.098 Uiso 1 1 calc R U . . .
H7B H 0.7542 0.1468 0.2450 0.098 Uiso 1 1 calc R U . . .
H7C H 0.8578 0.2168 0.3242 0.098 Uiso 1 1 calc R U . . .
C8 C 0.6284(5) -0.0644(4) 0.3015(3) 0.0591(11) Uani 1 1 d . U . . .
C9 C 0.5733(6) -0.1224(6) 0.3574(4) 0.0827(17) Uani 1 1 d . U . . .
H9A H 0.6328 -0.1259 0.4017 0.124 Uiso 1 1 calc R U . . .
H9B H 0.5227 -0.0765 0.3824 0.124 Uiso 1 1 calc R U . . .
H9C H 0.5288 -0.2021 0.3242 0.124 Uiso 1 1 calc R U . . .
C10 C 0.7036(6) -0.1404(5) 0.2582(4) 0.0831(17) Uani 1 1 d . U . . .
H10A H 0.7389 -0.1030 0.2223 0.125 Uiso 1 1 calc R U . . .
H10B H 0.7632 -0.1477 0.3007 0.125 Uiso 1 1 calc R U . . .
H10C H 0.6560 -0.2186 0.2245 0.125 Uiso 1 1 calc R U . . .
C11 C 0.5334(5) -0.0603(5) 0.2332(3) 0.0696(14) Uani 1 1 d . U . . .
H11A H 0.5672 -0.0233 0.1965 0.104 Uiso 1 1 calc R U . . .
H11B H 0.4892 -0.1403 0.2006 0.104 Uiso 1 1 calc R U . . .
H11C H 0.4831 -0.0147 0.2589 0.104 Uiso 1 1 calc R U . . .
C12 C 0.6469(5) 0.5448(5) 0.2667(4) 0.0822(17) Uani 1 1 d . U . . .
H12A H 0.6734 0.6009 0.2392 0.123 Uiso 1 1 calc R U . . .
H12B H 0.6199 0.4658 0.2256 0.123 Uiso 1 1 calc R U . . .
H12C H 0.5842 0.5666 0.2917 0.123 Uiso 1 1 calc R U . . .
C13 C 0.8103(6) 0.6990(6) 0.4312(5) 0.100(2) Uani 1 1 d . U . . .
H13A H 0.8374 0.7573 0.4055 0.149 Uiso 1 1 calc R U . . .
H13B H 0.7443 0.7165 0.4533 0.149 Uiso 1 1 calc R U . . .
H13C H 0.8715 0.7017 0.4768 0.149 Uiso 1 1 calc R U . . .
C14 C 0.8943(4) 0.5234(5) 0.3040(3) 0.0656(13) Uani 1 1 d . U . . .
C15 C 0.8593(6) 0.4177(6) 0.2230(4) 0.0803(17) Uani 1 1 d . U . . .
H15A H 0.8027 0.4317 0.1820 0.120 Uiso 1 1 calc R U . . .
H15B H 0.9266 0.4071 0.2006 0.120 Uiso 1 1 calc R U . . .
H15C H 0.8262 0.3468 0.2347 0.120 Uiso 1 1 calc R U . . .
C16 C 0.9473(7) 0.6307(7) 0.2835(5) 0.110(3) Uani 1 1 d . U . . .
H16A H 0.8905 0.6457 0.2432 0.165 Uiso 1 1 calc R U . . .
H16B H 0.9727 0.6989 0.3346 0.165 Uiso 1 1 calc R U . . .
H16C H 1.0128 0.6168 0.2596 0.165 Uiso 1 1 calc R U . . .
C17 C 0.9820(5) 0.4997(7) 0.3666(4) 0.0886(18) Uani 1 1 d . U . . .
H17A H 0.9475 0.4304 0.3796 0.133 Uiso 1 1 calc R U . . .
H17B H 1.0475 0.4856 0.3428 0.133 Uiso 1 1 calc R U . . .
H17C H 1.0074 0.5677 0.4177 0.133 Uiso 1 1 calc R U . . .
C18A C 0.4961(5) 0.0414(5) 0.0422(3) 0.0707(15) Uani 0.591(7) 1 d . U P B 1
H18A H 0.5033 -0.0003 0.0835 0.085 Uiso 0.591(7) 1 calc R U P B 1
H18B H 0.5624 0.1100 0.0610 0.085 Uiso 0.591(7) 1 calc R U P B 1
N4A N 0.3945(3) 0.0836(4) 0.0434(2) 0.0550(9) Uani 0.591(7) 1 d D U P B 1
C20A C 0.2322(7) -0.0236(6) 0.0779(4) 0.109(3) Uani 0.591(7) 1 d . U P B 1
H20A H 0.2617 -0.0874 0.0917 0.131 Uiso 0.591(7) 1 calc R U P B 1
H20B H 0.1486 -0.0532 0.0557 0.131 Uiso 0.591(7) 1 calc R U P B 1
C21A C 0.2855(8) 0.0052(11) 0.0111(6) 0.085(3) Uani 0.591(7) 1 d D U P B 1
H21A H 0.2923 -0.0683 -0.0287 0.102 Uiso 0.591(7) 1 calc R U P B 1
H21B H 0.2347 0.0403 -0.0200 0.102 Uiso 0.591(7) 1 calc R U P B 1
C22A C 0.4142(13) 0.1697(10) -0.0058(6) 0.082(3) Uani 0.591(7) 1 d D U P B 1
H22C H 0.4963 0.2101 0.0097 0.098 Uiso 0.591(7) 1 calc R U P B 1
H22D H 0.3943 0.1247 -0.0661 0.098 Uiso 0.591(7) 1 calc R U P B 1
C23A C 0.3450(17) 0.2605(15) 0.0102(7) 0.100(6) Uani 0.591(7) 1 d D U P B 1
H23C H 0.3763 0.3262 -0.0085 0.120 Uiso 0.591(7) 1 calc R U P B 1
H23D H 0.2649 0.2251 -0.0213 0.120 Uiso 0.591(7) 1 calc R U P B 1
N4 N 0.3945(3) 0.0836(4) 0.0434(2) 0.0550(9) Uani 0.409(7) 1 d D U P B 2
C18 C 0.4961(5) 0.0414(5) 0.0422(3) 0.0707(15) Uani 0.409(7) 1 d . U P B 2
H18C H 0.5033 -0.0003 0.0835 0.085 Uiso 0.409(7) 1 calc R U P B 2
H18D H 0.5624 0.1100 0.0610 0.085 Uiso 0.409(7) 1 calc R U P B 2
C20 C 0.2322(7) -0.0236(6) 0.0779(4) 0.109(3) Uani 0.409(7) 1 d D U P B 2
H20C H 0.2048 -0.0964 0.0904 0.131 Uiso 0.409(7) 1 calc R U P B 2
H20D H 0.1698 -0.0166 0.0365 0.131 Uiso 0.409(7) 1 calc R U P B 2
C21 C 0.3198(12) -0.0346(10) 0.0440(7) 0.060(3) Uani 0.409(7) 1 d D U P B 2
H21C H 0.2914 -0.0883 -0.0142 0.072 Uiso 0.409(7) 1 calc R U P B 2
H21D H 0.3691 -0.0716 0.0746 0.072 Uiso 0.409(7) 1 calc R U P B 2
C22 C 0.3384(13) 0.1264(12) -0.0155(6) 0.062(3) Uani 0.409(7) 1 d D U P B 2
H22A H 0.2549 0.1080 -0.0204 0.074 Uiso 0.409(7) 1 calc R U P B 2
H22B H 0.3539 0.0931 -0.0711 0.074 Uiso 0.409(7) 1 calc R U P B 2
C23 C 0.3912(17) 0.2609(16) 0.0214(9) 0.069(4) Uani 0.409(7) 1 d D U P B 2
H23A H 0.4756 0.2777 0.0341 0.083 Uiso 0.409(7) 1 calc R U P B 2
H23B H 0.3659 0.3002 -0.0187 0.083 Uiso 0.409(7) 1 calc R U P B 2
C24 C 0.0046(5) -0.0056(7) 0.1329(4) 0.091(2) Uani 1 1 d . U . . .
H24A H -0.0563 -0.0110 0.1631 0.137 Uiso 1 1 calc R U . . .
H24B H -0.0099 0.0407 0.0961 0.137 Uiso 1 1 calc R U . . .
H24C H 0.0062 -0.0845 0.0994 0.137 Uiso 1 1 calc R U . . .
C25 C 0.1268(4) 0.2125(5) 0.2701(4) 0.0687(14) Uani 1 1 d . U . . .
H25A H 0.0653 0.2004 0.2989 0.103 Uiso 1 1 calc R U . . .
H25B H 0.1979 0.2580 0.3112 0.103 Uiso 1 1 calc R U . . .
H25C H 0.1070 0.2555 0.2319 0.103 Uiso 1 1 calc R U . . .
C26 C 0.1698(4) -0.0192(5) 0.2827(4) 0.0680(13) Uani 1 1 d . U . . .
C27 C 0.1864(6) -0.1392(6) 0.2372(5) 0.097(2) Uani 1 1 d . U . . .
H27A H 0.1199 -0.1821 0.1910 0.145 Uiso 1 1 calc R U . . .
H27B H 0.2551 -0.1292 0.2152 0.145 Uiso 1 1 calc R U . . .
H27C H 0.1949 -0.1835 0.2761 0.145 Uiso 1 1 calc R U . . .
C28 C 0.0665(5) -0.0361(6) 0.3222(4) 0.0855(18) Uani 1 1 d . U . . .
H28A H 0.0552 0.0408 0.3516 0.128 Uiso 1 1 calc R U . . .
H28B H -0.0019 -0.0813 0.2784 0.128 Uiso 1 1 calc R U . . .
H28C H 0.0806 -0.0784 0.3617 0.128 Uiso 1 1 calc R U . . .
C29 C 0.2760(5) 0.0446(6) 0.3544(4) 0.0715(14) Uani 1 1 d . U . . .
H29A H 0.2678 0.1224 0.3849 0.107 Uiso 1 1 calc R U . . .
H29B H 0.2838 -0.0010 0.3923 0.107 Uiso 1 1 calc R U . . .
H29C H 0.3440 0.0532 0.3315 0.107 Uiso 1 1 calc R U . . .
Si4A Si 0.3114(4) 0.4399(3) 0.11811(18) 0.0553(8) Uani 0.591(7) 1 d D U P B 1
C30A C 0.3146(13) 0.5014(18) 0.2315(8) 0.068(4) Uani 0.591(7) 1 d D U P B 1
H30D H 0.2936 0.5768 0.2426 0.103 Uiso 0.591(7) 1 calc R U P B 1
H30E H 0.2604 0.4466 0.2468 0.103 Uiso 0.591(7) 1 calc R U P B 1
H30F H 0.3917 0.5130 0.2644 0.103 Uiso 0.591(7) 1 calc R U P B 1
C31A C 0.4051(12) 0.5576(17) 0.0920(15) 0.075(4) Uani 0.591(7) 1 d D U P B 1
H31D H 0.3757 0.6283 0.1042 0.113 Uiso 0.591(7) 1 calc R U P B 1
H31E H 0.4831 0.5760 0.1255 0.113 Uiso 0.591(7) 1 calc R U P B 1
H31F H 0.4055 0.5298 0.0327 0.113 Uiso 0.591(7) 1 calc R U P B 1
C32A C 0.1588(8) 0.4122(9) 0.0528(5) 0.072(2) Uani 0.591(7) 1 d D U P B 1
C33A C 0.0782(13) 0.3105(19) 0.0668(14) 0.083(4) Uani 0.591(7) 1 d D U P B 1
H33D H 0.1047 0.2386 0.0487 0.125 Uiso 0.591(7) 1 calc R U P B 1
H33E H 0.0781 0.3302 0.1262 0.125 Uiso 0.591(7) 1 calc R U P B 1
H33F H 0.0006 0.2983 0.0344 0.125 Uiso 0.591(7) 1 calc R U P B 1
C34A C 0.1534(12) 0.3780(14) -0.0412(6) 0.111(4) Uani 0.591(7) 1 d D U P B 1
H34D H 0.1814 0.3070 -0.0590 0.167 Uiso 0.591(7) 1 calc R U P B 1
H34E H 0.0742 0.3629 -0.0717 0.167 Uiso 0.591(7) 1 calc R U P B 1
H34F H 0.2010 0.4421 -0.0527 0.167 Uiso 0.591(7) 1 calc R U P B 1
C35A C 0.1152(12) 0.5231(12) 0.0817(9) 0.108(4) Uani 0.591(7) 1 d D U P B 1
H35D H 0.1190 0.5443 0.1417 0.162 Uiso 0.591(7) 1 calc R U P B 1
H35E H 0.1628 0.5877 0.0704 0.162 Uiso 0.591(7) 1 calc R U P B 1
H35F H 0.0360 0.5084 0.0515 0.162 Uiso 0.591(7) 1 calc R U P B 1
Si4 Si 0.2588(5) 0.4008(5) 0.1148(3) 0.0568(12) Uani 0.409(7) 1 d D U P B 2
C30 C 0.2735(17) 0.484(2) 0.2279(9) 0.058(5) Uani 0.409(7) 1 d D U P B 2
H30A H 0.2215 0.5366 0.2326 0.087 Uiso 0.409(7) 1 calc R U P B 2
H30B H 0.2545 0.4290 0.2577 0.087 Uiso 0.409(7) 1 calc R U P B 2
H30C H 0.3523 0.5310 0.2524 0.087 Uiso 0.409(7) 1 calc R U P B 2
C31 C 0.1029(17) 0.337(3) 0.066(2) 0.093(7) Uani 0.409(7) 1 d D U P B 2
H31A H 0.0617 0.3990 0.0782 0.139 Uiso 0.409(7) 1 calc R U P B 2
H31B H 0.0919 0.3027 0.0054 0.139 Uiso 0.409(7) 1 calc R U P B 2
H31C H 0.0735 0.2759 0.0887 0.139 Uiso 0.409(7) 1 calc R U P B 2
C32 C 0.3057(14) 0.5143(12) 0.0664(8) 0.082(4) Uani 0.409(7) 1 d D U P B 2
C33 C 0.4359(17) 0.548(3) 0.092(2) 0.080(6) Uani 0.409(7) 1 d D U P B 2
H33A H 0.4606 0.5722 0.1530 0.119 Uiso 0.409(7) 1 calc R U P B 2
H33B H 0.4653 0.4804 0.0668 0.119 Uiso 0.409(7) 1 calc R U P B 2
H33C H 0.4654 0.6131 0.0730 0.119 Uiso 0.409(7) 1 calc R U P B 2
C34 C 0.266(2) 0.4761(19) -0.0290(9) 0.110(6) Uani 0.409(7) 1 d D U P B 2
H34A H 0.1825 0.4546 -0.0451 0.164 Uiso 0.409(7) 1 calc R U P B 2
H34B H 0.2952 0.5411 -0.0483 0.164 Uiso 0.409(7) 1 calc R U P B 2
H34C H 0.2952 0.4084 -0.0545 0.164 Uiso 0.409(7) 1 calc R U P B 2
C35 C 0.2452(18) 0.6140(16) 0.0970(11) 0.101(5) Uani 0.409(7) 1 d D U P B 2
H35A H 0.1624 0.5831 0.0772 0.151 Uiso 0.409(7) 1 calc R U P B 2
H35B H 0.2651 0.6446 0.1581 0.151 Uiso 0.409(7) 1 calc R U P B 2
H35C H 0.2701 0.6774 0.0750 0.151 Uiso 0.409(7) 1 calc R U P B 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
V1 Cl1 2.3933(12) . ?
V1 Cl2 2.4453(10) . ?
V1 N1 2.170(3) . ?
V1 N2 1.934(4) . ?
V1 N3 1.907(4) . ?
V1 N3A 1.907(4) . ?
V2 Cl1 2.4803(10) . ?
V2 Cl2 2.4093(12) . ?
V2 N5 1.924(4) . ?
V2 N6 1.927(4) . ?
V2 N4A 2.209(3) . ?
V2 N4 2.209(3) . ?
Si1 N2 1.743(4) . ?
Si1 C6 1.883(6) . ?
Si1 C7 1.867(5) . ?
Si1 C8 1.899(5) . ?
Si3 N5 1.752(4) . ?
Si3 C24 1.888(6) . ?
Si3 C25 1.861(6) . ?
Si3 C26 1.886(6) . ?
Si2 N3 1.740(4) . ?
Si2 N3A 1.740(4) . ?
Si2 C12 1.868(6) . ?
Si2 C13 1.897(6) . ?
Si2 C14 1.893(5) . ?
N1 C1 1.483(5) . ?
N1 C2 1.476(6) . ?
N1 C4 1.499(5) . ?
N1 C4A 1.499(5) . ?
N2 C3 1.473(5) . ?
N5 C20A 1.473(6) . ?
N5 C20 1.473(6) . ?
N6 C23A 1.478(11) . ?
N6 C23 1.517(13) . ?
N6 Si4A 1.770(5) . ?
N6 Si4 1.765(6) . ?
C1 C1 1.509(9) 2_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.507(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N3 C5 1.513(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N3A C5A 1.507(8) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.476(11) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.523(7) . ?
C8 C10 1.552(7) . ?
C8 C11 1.530(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.539(8) . ?
C14 C16 1.519(8) . ?
C14 C17 1.521(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18A C18A 1.543(7) 2_655 ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A N4A 1.434(6) . ?
N4A C21A 1.412(9) . ?
N4A C22A 1.542(10) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.506(13) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.510(13) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
N4 C18 1.434(6) . ?
N4 C21 1.571(12) . ?
N4 C22 1.409(11) . ?
C18 C18 1.543(7) 2_655 ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.313(15) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.554(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(9) . ?
C26 C28 1.540(8) . ?
C26 C29 1.539(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Si4A C30A 1.868(11) . ?
Si4A C31A 1.882(15) . ?
Si4A C32A 1.931(10) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A C33A 1.546(15) . ?
C32A C34A 1.536(11) . ?
C32A C35A 1.532(12) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
Si4 C30 1.882(14) . ?
Si4 C31 1.874(17) . ?
Si4 C32 1.869(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.527(17) . ?
C32 C34 1.537(15) . ?
C32 C35 1.553(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 V1 Cl2 80.35(4) . . ?
N1 V1 Cl1 91.07(9) . . ?
N1 V1 Cl2 171.39(10) . . ?
N2 V1 Cl1 121.75(12) . . ?
N2 V1 Cl2 100.63(10) . . ?
N2 V1 N1 83.31(14) . . ?
N3 V1 Cl1 124.31(13) . . ?
N3 V1 Cl2 102.08(11) . . ?
N3 V1 N1 83.22(14) . . ?
N3 V1 N2 112.51(17) . . ?
N3A V1 Cl1 124.31(13) . . ?
N3A V1 Cl2 102.08(11) . . ?
N3A V1 N1 83.22(14) . . ?
N3A V1 N2 112.51(17) . . ?
Cl2 V2 Cl1 79.33(3) . . ?
N5 V2 Cl1 95.53(11) . . ?
N5 V2 Cl2 131.37(14) . . ?
N5 V2 N6 116.1(2) . . ?
N5 V2 N4A 84.43(15) . . ?
N5 V2 N4 84.43(15) . . ?
N6 V2 Cl1 109.06(11) . . ?
N6 V2 Cl2 111.08(15) . . ?
N6 V2 N4A 84.44(15) . . ?
N6 V2 N4 84.44(15) . . ?
N4A V2 Cl1 164.68(11) . . ?
N4A V2 Cl2 89.18(10) . . ?
N4 V2 Cl1 164.68(11) . . ?
N4 V2 Cl2 89.18(10) . . ?
V1 Cl1 V2 99.35(4) . . ?
V2 Cl2 V1 99.89(4) . . ?
N2 Si1 C6 110.1(2) . . ?
N2 Si1 C7 112.4(2) . . ?
N2 Si1 C8 111.8(2) . . ?
C6 Si1 C8 107.9(3) . . ?
C7 Si1 C6 105.5(3) . . ?
C7 Si1 C8 108.8(2) . . ?
N5 Si3 C24 109.1(2) . . ?
N5 Si3 C25 114.1(2) . . ?
N5 Si3 C26 111.9(2) . . ?
C25 Si3 C24 103.8(3) . . ?
C25 Si3 C26 108.7(3) . . ?
C26 Si3 C24 108.8(3) . . ?
N3 Si2 C12 109.4(2) . . ?
N3 Si2 C13 107.5(3) . . ?
N3 Si2 C14 115.0(2) . . ?
N3A Si2 C12 109.4(2) . . ?
N3A Si2 C13 107.5(3) . . ?
N3A Si2 C14 115.0(2) . . ?
C12 Si2 C13 107.9(3) . . ?
C12 Si2 C14 109.3(3) . . ?
C14 Si2 C13 107.4(3) . . ?
C1 N1 V1 120.7(2) . . ?
C1 N1 C4 111.9(3) . . ?
C1 N1 C4A 111.9(3) . . ?
C2 N1 V1 101.6(2) . . ?
C2 N1 C1 107.0(3) . . ?
C2 N1 C4 111.6(4) . . ?
C2 N1 C4A 111.6(4) . . ?
C4 N1 V1 103.5(2) . . ?
C4A N1 V1 103.5(2) . . ?
Si1 N2 V1 130.6(2) . . ?
C3 N2 V1 115.1(3) . . ?
C3 N2 Si1 112.6(3) . . ?
Si3 N5 V2 133.1(2) . . ?
C20A N5 V2 112.9(4) . . ?
C20A N5 Si3 113.0(4) . . ?
C20 N5 V2 112.9(4) . . ?
C20 N5 Si3 113.0(4) . . ?
C23A N6 V2 117.1(6) . . ?
C23A N6 Si4A 105.2(6) . . ?
C23 N6 V2 105.8(7) . . ?
C23 N6 Si4 124.4(8) . . ?
Si4A N6 V2 137.4(2) . . ?
Si4 N6 V2 127.8(3) . . ?
N1 C1 C1 114.0(4) . 2_666 ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C1 C1 H1A 108.7 2_666 . ?
C1 C1 H1B 108.7 2_666 . ?
H1A C1 H1B 107.6 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.1(4) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N2 C3 C2 110.1(4) . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
Si2 N3 V1 133.0(2) . . ?
C5 N3 V1 103.6(5) . . ?
C5 N3 Si2 123.2(5) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
N1 C4 C5 113.0(4) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
N3 C5 C4 108.6(6) . . ?
N3 C5 H5A 110.0 . . ?
N3 C5 H5B 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
Si2 N3A V1 133.0(2) . . ?
C5A N3A V1 116.2(4) . . ?
C5A N3A Si2 106.0(5) . . ?
N1 C4A H4AA 109.1 . . ?
N1 C4A H4AB 109.1 . . ?
H4AA C4A H4AB 107.8 . . ?
C5A C4A N1 112.6(5) . . ?
C5A C4A H4AA 109.1 . . ?
C5A C4A H4AB 109.1 . . ?
N3A C5A H5AA 109.4 . . ?
N3A C5A H5AB 109.4 . . ?
C4A C5A N3A 111.3(7) . . ?
C4A C5A H5AA 109.4 . . ?
C4A C5A H5AB 109.4 . . ?
H5AA C5A H5AB 108.0 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Si1 112.4(4) . . ?
C9 C8 C10 109.6(5) . . ?
C9 C8 C11 108.2(5) . . ?
C10 C8 Si1 108.9(4) . . ?
C11 C8 Si1 110.1(4) . . ?
C11 C8 C10 107.6(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Si2 111.1(4) . . ?
C16 C14 Si2 110.6(5) . . ?
C16 C14 C15 107.9(5) . . ?
C17 C14 Si2 108.9(4) . . ?
C17 C14 C15 108.6(5) . . ?
C17 C14 C16 109.8(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18A C18A H18A 108.2 2_655 . ?
C18A C18A H18B 108.2 2_655 . ?
H18A C18A H18B 107.3 . . ?
N4A C18A C18A 116.5(5) . 2_655 ?
N4A C18A H18A 108.2 . . ?
N4A C18A H18B 108.2 . . ?
C18A N4A V2 117.3(2) . . ?
C18A N4A C21A 120.8(7) . . ?
C18A N4A C22A 100.2(6) . . ?
C21A N4A V2 104.0(4) . . ?
C21A N4A C22A 111.5(8) . . ?
C22A N4A V2 101.3(4) . . ?
N5 C20A H20A 108.8 . . ?
N5 C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A N5 113.7(6) . . ?
C21A C20A H20A 108.8 . . ?
C21A C20A H20B 108.8 . . ?
N4A C21A C20A 112.9(7) . . ?
N4A C21A H21A 109.0 . . ?
N4A C21A H21B 109.0 . . ?
C20A C21A H21A 109.0 . . ?
C20A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
N4A C22A H22C 109.0 . . ?
N4A C22A H22D 109.0 . . ?
H22C C22A H22D 107.8 . . ?
C23A C22A N4A 113.0(9) . . ?
C23A C22A H22C 109.0 . . ?
C23A C22A H22D 109.0 . . ?
N6 C23A C22A 108.8(9) . . ?
N6 C23A H23C 109.9 . . ?
N6 C23A H23D 109.9 . . ?
C22A C23A H23C 109.9 . . ?
C22A C23A H23D 109.9 . . ?
H23C C23A H23D 108.3 . . ?
C18 N4 V2 117.3(2) . . ?
C18 N4 C21 93.9(6) . . ?
C21 N4 V2 99.4(4) . . ?
C22 N4 V2 103.1(5) . . ?
C22 N4 C18 127.6(7) . . ?
C22 N4 C21 111.6(8) . . ?
N4 C18 C18 116.5(5) . 2_655 ?
N4 C18 H18C 108.2 . . ?
N4 C18 H18D 108.2 . . ?
C18 C18 H18C 108.2 2_655 . ?
C18 C18 H18D 108.2 2_655 . ?
H18C C18 H18D 107.3 . . ?
N5 C20 H20C 108.4 . . ?
N5 C20 H20D 108.4 . . ?
H20C C20 H20D 107.5 . . ?
C21 C20 N5 115.4(7) . . ?
C21 C20 H20C 108.4 . . ?
C21 C20 H20D 108.4 . . ?
N4 C21 H21C 108.6 . . ?
N4 C21 H21D 108.6 . . ?
C20 C21 N4 114.7(9) . . ?
C20 C21 H21C 108.6 . . ?
C20 C21 H21D 108.6 . . ?
H21C C21 H21D 107.6 . . ?
N4 C22 H22A 111.2 . . ?
N4 C22 H22B 111.2 . . ?
N4 C22 C23 102.9(10) . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 H22A 111.2 . . ?
C23 C22 H22B 111.2 . . ?
N6 C23 C22 106.4(12) . . ?
N6 C23 H23A 110.5 . . ?
N6 C23 H23B 110.5 . . ?
C22 C23 H23A 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.6 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Si3 111.4(5) . . ?
C27 C26 C28 109.0(5) . . ?
C27 C26 C29 107.6(5) . . ?
C28 C26 Si3 109.9(4) . . ?
C29 C26 Si3 111.5(4) . . ?
C29 C26 C28 107.4(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 Si4A C30A 108.1(7) . . ?
N6 Si4A C31A 116.8(6) . . ?
N6 Si4A C32A 108.6(4) . . ?
C30A Si4A C32A 109.7(6) . . ?
C31A Si4A C30A 106.3(10) . . ?
C31A Si4A C32A 107.1(7) . . ?
Si4A C30A H30D 109.5 . . ?
Si4A C30A H30E 109.5 . . ?
Si4A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Si4A C31A H31D 109.5 . . ?
Si4A C31A H31E 109.5 . . ?
Si4A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C33A C32A Si4A 110.0(9) . . ?
C34A C32A Si4A 112.4(8) . . ?
C34A C32A C33A 107.2(12) . . ?
C35A C32A Si4A 108.8(7) . . ?
C35A C32A C33A 108.3(13) . . ?
C35A C32A C34A 110.1(10) . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
N6 Si4 C30 112.6(7) . . ?
N6 Si4 C31 117.2(13) . . ?
N6 Si4 C32 107.2(6) . . ?
C31 Si4 C30 107.7(14) . . ?
C31 Si4 C32 105.8(11) . . ?
C32 Si4 C30 105.4(10) . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Si4 105.8(12) . . ?
C33 C32 C34 109.9(18) . . ?
C33 C32 C35 116.2(18) . . ?
C34 C32 Si4 115.6(11) . . ?
C34 C32 C35 103.1(13) . . ?
C35 C32 Si4 106.7(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A Cl1 0.99 2.74 3.426(4) 126.7 2_666
C1 H1A Cl1 0.99 2.74 3.426(4) 126.7 2_666
C4A H4AA Cl1 0.99 2.98 3.867(4) 150.1 2_666
C4A H4AA Cl1 0.99 2.98 3.867(4) 150.1 2_666
C4A H4AA Cl1 0.99 2.98 3.867(4) 150.1 2_666
C4A H4AA Cl1 0.99 2.98 3.867(4) 150.1 2_666
C4A H4AA Cl1 0.99 2.98 3.867(4) 150.1 2_666

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
V1 N1 C1 C1 -57.1(5) . . . 2_666 ?
V1 N1 C2 C3 45.3(4) . . . . ?
V1 N1 C4 C5 1.7(7) . . . . ?
V1 N1 C4A C5A 38.6(7) . . . . ?
V1 N2 C3 C2 15.0(5) . . . . ?
V1 N3 C5 C4 -55.7(8) . . . . ?
V1 N3A C5A C4A 7.5(12) . . . . ?
V2 N5 C20A C21A -18.1(10) . . . . ?
V2 N5 C20 C21 24.2(11) . . . . ?
V2 N6 C23A C22A -24.3(18) . . . . ?
V2 N6 C23 C22 50.2(13) . . . . ?
V2 N6 Si4A C30A 6.0(7) . . . . ?
V2 N6 Si4A C31A 125.8(9) . . . . ?
V2 N6 Si4A C32A -113.0(5) . . . . ?
V2 N6 Si4 C30 42.7(10) . . . . ?
V2 N6 Si4 C31 -83.1(13) . . . . ?
V2 N6 Si4 C32 158.2(5) . . . . ?
V2 N4A C21A C20A -35.2(11) . . . . ?
V2 N4A C22A C23A -38.4(13) . . . . ?
V2 N4 C18 C18 179.9(6) . . . 2_655 ?
V2 N4 C21 C20 35.3(10) . . . . ?
V2 N4 C22 C23 47.5(10) . . . . ?
Si1 N2 C3 C2 -178.3(3) . . . . ?
Si3 N5 C20A C21A 151.7(7) . . . . ?
Si3 N5 C20 C21 -166.0(9) . . . . ?
Si2 N3 C5 C4 128.7(6) . . . . ?
Si2 N3A C5A C4A 166.3(8) . . . . ?
N1 C2 C3 N2 -42.4(6) . . . . ?
N1 C4 C5 N3 33.6(10) . . . . ?
N1 C4A C5A N3A -32.5(12) . . . . ?
N2 Si1 C8 C9 -66.4(5) . . . . ?
N2 Si1 C8 C10 172.0(4) . . . . ?
N2 Si1 C8 C11 54.2(4) . . . . ?
N5 Si3 C26 C27 -53.1(4) . . . . ?
N5 Si3 C26 C28 -174.0(4) . . . . ?
N5 Si3 C26 C29 67.1(4) . . . . ?
N5 C20A C21A N4A 38.0(14) . . . . ?
N5 C20 C21 N4 -41.8(14) . . . . ?
N6 Si4 C32 C33 -42.7(16) . . . . ?
N6 Si4 C32 C34 79.1(13) . . . . ?
N6 Si4 C32 C35 -167.0(10) . . . . ?
C1 N1 C2 C3 172.7(4) . . . . ?
C1 N1 C4 C5 -129.8(7) . . . . ?
C1 N1 C4A C5A -92.9(7) . . . . ?
C2 N1 C1 C1 -172.3(4) . . . 2_666 ?
C2 N1 C4 C5 110.3(7) . . . . ?
C2 N1 C4A C5A 147.2(7) . . . . ?
N3 Si2 C14 C15 74.9(5) . . . . ?
N3 Si2 C14 C16 -165.3(4) . . . . ?
N3 Si2 C14 C17 -44.6(5) . . . . ?
C4 N1 C1 C1 65.1(5) . . . 2_666 ?
C4 N1 C2 C3 -64.5(4) . . . . ?
N3A Si2 C14 C15 74.9(5) . . . . ?
N3A Si2 C14 C16 -165.3(4) . . . . ?
N3A Si2 C14 C17 -44.6(5) . . . . ?
C4A N1 C1 C1 65.1(5) . . . 2_666 ?
C4A N1 C2 C3 -64.5(4) . . . . ?
C6 Si1 N2 V1 133.3(3) . . . . ?
C6 Si1 N2 C3 -30.8(4) . . . . ?
C6 Si1 C8 C9 54.8(5) . . . . ?
C6 Si1 C8 C10 -66.8(4) . . . . ?
C6 Si1 C8 C11 175.5(4) . . . . ?
C7 Si1 N2 V1 15.9(4) . . . . ?
C7 Si1 N2 C3 -148.1(4) . . . . ?
C7 Si1 C8 C9 168.9(4) . . . . ?
C7 Si1 C8 C10 47.3(5) . . . . ?
C7 Si1 C8 C11 -70.5(4) . . . . ?
C8 Si1 N2 V1 -106.7(3) . . . . ?
C8 Si1 N2 C3 89.2(4) . . . . ?
C12 Si2 N3 V1 22.8(4) . . . . ?
C12 Si2 N3 C5 -163.0(6) . . . . ?
C12 Si2 N3A V1 22.8(4) . . . . ?
C12 Si2 N3A C5A -130.8(6) . . . . ?
C12 Si2 C14 C15 -48.6(5) . . . . ?
C12 Si2 C14 C16 71.2(5) . . . . ?
C12 Si2 C14 C17 -168.1(4) . . . . ?
C13 Si2 N3 V1 139.7(3) . . . . ?
C13 Si2 N3 C5 -46.1(7) . . . . ?
C13 Si2 N3A V1 139.7(3) . . . . ?
C13 Si2 N3A C5A -13.9(6) . . . . ?
C13 Si2 C14 C15 -165.4(5) . . . . ?
C13 Si2 C14 C16 -45.6(6) . . . . ?
C13 Si2 C14 C17 75.1(5) . . . . ?
C14 Si2 N3 V1 -100.6(3) . . . . ?
C14 Si2 N3 C5 73.6(6) . . . . ?
C14 Si2 N3A V1 -100.6(3) . . . . ?
C14 Si2 N3A C5A 105.7(6) . . . . ?
C18A C18A N4A V2 179.9(6) 2_655 . . . ?
C18A C18A N4A C21A 51.2(11) 2_655 . . . ?
C18A C18A N4A C22A -71.6(9) 2_655 . . . ?
C18A N4A C21A C20A 99.2(9) . . . . ?
C18A N4A C22A C23A -159.2(11) . . . . ?
N4A C22A C23A N6 43.0(19) . . . . ?
C21A N4A C22A C23A 71.7(13) . . . . ?
C22A N4A C21A C20A -143.6(9) . . . . ?
C23A N6 Si4A C30A 179.7(10) . . . . ?
C23A N6 Si4A C31A -60.5(12) . . . . ?
C23A N6 Si4A C32A 60.7(9) . . . . ?
N4 C22 C23 N6 -67.8(14) . . . . ?
C18 N4 C21 C20 153.8(10) . . . . ?
C18 N4 C22 C23 -93.2(10) . . . . ?
C21 N4 C18 C18 77.2(9) . . . 2_655 ?
C21 N4 C22 C23 153.3(9) . . . . ?
C22 N4 C18 C18 -44.1(12) . . . 2_655 ?
C22 N4 C21 C20 -72.9(11) . . . . ?
C23 N6 Si4 C30 -155.8(13) . . . . ?
C23 N6 Si4 C31 78.4(16) . . . . ?
C23 N6 Si4 C32 -40.3(12) . . . . ?
C24 Si3 N5 V2 133.1(4) . . . . ?
C24 Si3 N5 C20A -34.0(6) . . . . ?
C24 Si3 N5 C20 -34.0(6) . . . . ?
C24 Si3 C26 C27 67.5(5) . . . . ?
C24 Si3 C26 C28 -53.4(5) . . . . ?
C24 Si3 C26 C29 -172.3(4) . . . . ?
C25 Si3 N5 V2 17.4(4) . . . . ?
C25 Si3 N5 C20A -149.7(5) . . . . ?
C25 Si3 N5 C20 -149.7(5) . . . . ?
C25 Si3 C26 C27 180.0(4) . . . . ?
C25 Si3 C26 C28 59.1(5) . . . . ?
C25 Si3 C26 C29 -59.8(4) . . . . ?
C26 Si3 N5 V2 -106.5(4) . . . . ?
C26 Si3 N5 C20A 86.4(5) . . . . ?
C26 Si3 N5 C20 86.4(5) . . . . ?
Si4A N6 C23A C22A 160.4(12) . . . . ?
Si4 N6 C23 C22 -114.7(11) . . . . ?
C30 Si4 C32 C33 77.4(17) . . . . ?
C30 Si4 C32 C34 -160.7(14) . . . . ?
C30 Si4 C32 C35 -46.8(13) . . . . ?
C31 Si4 C32 C33 -169(2) . . . . ?
C31 Si4 C32 C34 -46.7(19) . . . . ?
C31 Si4 C32 C35 67.2(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_and022_auto
_database_code_depnum_ccdc_archive 'CCDC 2365248'
loop_
_audit_author_name
_audit_author_address
'Lev N. Zakharov'
;Oregon State University
United States of America
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-06-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H52 Cl N3 Si2 V, C3 H7'
_chemical_formula_sum            'C26 H59 Cl N3 Si2 V'
_chemical_formula_weight         556.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H112N6Si4V2Cl2
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'
Cl Cl 0.3639 0.7018 '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'
V V 0.0687 2.1097 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9740(2)
_cell_length_b                   12.5557(3)
_cell_length_c                   16.7867(3)
_cell_angle_alpha                99.871(2)
_cell_angle_beta                 98.470(2)
_cell_angle_gamma                97.611(2)
_cell_volume                     1616.14(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10636
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.8120
_cell_measurement_theta_min      2.7130
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18382
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.170
_diffrn_reflns_theta_min         2.713
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 114.00   0.50    0.40    --   47.14  77.00 150.00   52
  2  ω     91.00 174.00   0.50    1.20    --  104.22  15.00 120.00  166
  3  ω    117.00 154.00   0.50    1.20    --  104.22   0.00  90.00   74
  4  ω     32.00  84.00   0.50    1.20    --  104.22   0.00  90.00  104
  5  ω    142.00 178.00   0.50    1.20    --  104.22  15.00-150.00   72
  6  ω     98.00 175.00   0.50    1.20    --  104.22  45.00-180.00  154
  7  ω     94.00 120.00   0.50    1.20    --  104.22  15.00-150.00   52
  8  ω    -72.00  24.00   0.50    0.40    --  -47.14  87.00  87.00  192
  9  ω    -88.00 -62.00   0.50    1.20    --  -86.25  87.00  87.00   52
 10  ω    -54.00 -28.00   0.50    1.20    --  -86.25  87.00  87.00   52
 11  ω    -41.00   3.00   0.50    0.40    --  -47.14  37.00  30.00   88
 12  ω    -22.00  26.00   0.50    0.40    --  -47.14  19.00 150.00   96
 13  ω    -11.00  14.00   0.50    0.40    --  -47.14  19.00   0.00   50
 14  ω    -21.00  15.00   0.50    0.40    --  -47.14  19.00-120.00   72
 15  ω   -158.00-108.00   0.50    1.20    --  -86.25 -94.00 -60.00  100
 16  ω   -120.00 -88.00   0.50    1.20    --  -86.25 -87.00 -29.00   64
 17  ω   -159.00 -85.00   0.50    1.20    --  -86.25 -77.00  60.00  148
 18  ω   -115.00 -90.00   0.50    0.40    --  -47.14 -77.00  90.00   50
 19  ω   -111.00 -86.00   0.50    0.40    --  -47.14 -77.00  30.00   50
 20  ω     32.00  68.00   0.50    1.20    --  104.22 -61.00  30.00   72
 21  ω     32.00  98.00   0.50    1.20    --  104.22 -77.00 120.00  132
 22  ω    113.00 139.00   0.50    1.20    --  104.22  87.00  87.00   52
 23  ω    143.00 170.00   0.50    1.20    --  104.22  87.00  87.00   54
 24  ω     35.00  71.00   0.50    1.20    --  104.22 -61.00  60.00   72
 25  ω     32.00  57.00   0.50    1.20    --  104.22 -61.00 120.00   50
 26  ω     42.00  94.00   0.50    1.20    --  104.22 -77.00 -30.00  104
 27  ω     32.00  71.00   0.50    1.20    --  104.22 -61.00 -30.00   78
 28  ω     33.00 102.00   0.50    1.20    --  104.22 -77.00 -90.00  138
 29  ω     32.00  86.00   0.50    1.20    --  104.22 -77.00-150.00  108
 30  ω     65.00 106.00   0.50    1.20    --  104.22 -94.00 -90.00   82
 31  ω     57.00 106.00   0.50    1.20    --  104.22 -94.00-150.00   98
 32  ω     32.00  62.00   0.50    1.20    --  104.22 -94.00 -90.00   60
 33  ω     57.00  82.00   0.50    1.20    --  104.22 -87.00 -29.00   50
 34  ω      5.00  58.00   0.50    0.40    --   47.14 -87.00 -29.00  106
 35  ω     54.00 103.00   0.50    1.20    --  104.22 -94.00  30.00   98
 36  ω     68.00 105.00   0.50    1.20    --  104.22 -94.00 120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1395976000
_diffrn_orient_matrix_UB_12      -0.0570017000
_diffrn_orient_matrix_UB_13      -0.0740654000
_diffrn_orient_matrix_UB_21      0.1357708000
_diffrn_orient_matrix_UB_22      -0.0545666000
_diffrn_orient_matrix_UB_23      -0.0411554000
_diffrn_orient_matrix_UB_31      -0.0354730000
_diffrn_orient_matrix_UB_32      -0.0984934000
_diffrn_orient_matrix_UB_33      0.0420588000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5414
_reflns_number_total             6426
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+0.9622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0932
_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.a Ternary CH refined with riding coordinates:
 C18(H18), C6(H6), C9(H9), C12(H12), C21(H21), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C2(H2A,H2B), C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C25(H25A,
 H25B), C24(H24A,H24B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,
 H14C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,
 H23B,H23C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C),
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
V1 V 0.43914(4) 0.39083(2) 0.30190(2) 0.01890(9) Uani 1 1 d . . . . .
Cl1 Cl 0.68610(6) 0.34247(4) 0.36448(3) 0.02987(12) Uani 1 1 d . . . . .
Si2 Si 0.52917(6) 0.60679(4) 0.21725(3) 0.02147(12) Uani 1 1 d . . . . .
Si1 Si 0.20041(7) 0.15689(4) 0.19189(3) 0.02401(12) Uani 1 1 d . . . . .
N3 N 0.4352(2) 0.53852(13) 0.28593(9) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.3223(2) 0.43896(12) 0.40667(9) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.2398(2) 0.27808(13) 0.26514(9) 0.0236(3) Uani 1 1 d . . . . .
C5 C 0.3709(3) 0.60922(16) 0.35036(12) 0.0266(4) Uani 1 1 d . . . . .
H5A H 0.306942 0.661315 0.325584 0.032 Uiso 1 1 calc R U . . .
H5B H 0.469128 0.652097 0.391391 0.032 Uiso 1 1 calc R U . . .
C2 C 0.1748(3) 0.34865(17) 0.39987(12) 0.0275(4) Uani 1 1 d . . . . .
H2A H 0.085389 0.377130 0.428659 0.033 Uiso 1 1 calc R U . . .
H2B H 0.214978 0.289721 0.426302 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2542(3) 0.54103(16) 0.39233(12) 0.0263(4) Uani 1 1 d . . . . .
H4A H 0.243013 0.585025 0.445600 0.032 Uiso 1 1 calc R U . . .
H4B H 0.138542 0.520841 0.357906 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4136(3) 0.11730(17) 0.17116(13) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.491745 0.187433 0.173613 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4267(2) 0.45229(15) 0.49010(11) 0.0232(4) Uani 1 1 d . . . . .
H1A H 0.474190 0.384124 0.494462 0.028 Uiso 1 1 calc R U . . .
H1B H 0.350758 0.462745 0.531464 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7382(3) 0.69889(16) 0.26930(13) 0.0298(4) Uani 1 1 d . . . . .
H6 H 0.797917 0.719280 0.224389 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5708(3) 0.49885(16) 0.13176(12) 0.0271(4) Uani 1 1 d . . . . .
H9 H 0.469999 0.487041 0.086284 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0997(2) 0.30296(17) 0.31053(12) 0.0282(4) Uani 1 1 d . . . . .
H3A H 0.016187 0.235439 0.305740 0.034 Uiso 1 1 calc R U . . .
H3B H 0.038579 0.357062 0.286862 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3794(3) 0.69403(17) 0.17206(13) 0.0312(4) Uani 1 1 d . . . . .
H12 H 0.372095 0.756084 0.216865 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0676(3) 0.04519(18) 0.23053(15) 0.0388(5) Uani 1 1 d . . . . .
H21 H -0.045956 0.069444 0.234301 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8580(3) 0.6392(2) 0.31863(16) 0.0430(6) Uani 1 1 d . . . . .
H7A H 0.807937 0.621297 0.365573 0.064 Uiso 1 1 calc R U . . .
H7B H 0.969754 0.686336 0.338430 0.064 Uiso 1 1 calc R U . . .
H7C H 0.873341 0.571490 0.283562 0.064 Uiso 1 1 calc R U . . .
C15 C 0.0675(3) 0.17463(19) 0.09249(13) 0.0364(5) Uani 1 1 d . . . . .
H15 H 0.057004 0.104917 0.051713 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7303(3) 0.5313(2) 0.09531(15) 0.0426(6) Uani 1 1 d . . . . .
H10A H 0.724379 0.601382 0.077648 0.064 Uiso 1 1 calc R U . . .
H10B H 0.735370 0.474770 0.047997 0.064 Uiso 1 1 calc R U . . .
H10C H 0.833315 0.538615 0.136916 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5784(3) 0.38895(17) 0.15820(13) 0.0324(5) Uani 1 1 d . . . . .
H11A H 0.670608 0.397978 0.205548 0.049 Uiso 1 1 calc R U . . .
H11B H 0.600984 0.335677 0.112708 0.049 Uiso 1 1 calc R U . . .
H11C H 0.468386 0.362629 0.173311 0.049 Uiso 1 1 calc R U . . .
C14 C 0.1972(3) 0.6305(2) 0.14044(15) 0.0403(5) Uani 1 1 d . . . . .
H14A H 0.122534 0.679526 0.119974 0.060 Uiso 1 1 calc R U . . .
H14B H 0.152569 0.601883 0.185295 0.060 Uiso 1 1 calc R U . . .
H14C H 0.199936 0.569500 0.095846 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4500(4) 0.7436(2) 0.10360(16) 0.0454(6) Uani 1 1 d . . . . .
H13A H 0.458854 0.684610 0.058689 0.068 Uiso 1 1 calc R U . . .
H13B H 0.564010 0.787070 0.125600 0.068 Uiso 1 1 calc R U . . .
H13C H 0.372268 0.790817 0.082923 0.068 Uiso 1 1 calc R U . . .
C25 C 0.5833(4) 1.0087(2) 0.48371(16) 0.0496(7) Uani 1 1 d . . . . .
H25A H 0.557280 0.989064 0.423008 0.060 Uiso 1 1 calc R U . . .
H25B H 0.657591 0.957887 0.503164 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4024(4) 0.0496(2) 0.08500(17) 0.0534(7) Uani 1 1 d . . . . .
H19A H 0.314960 -0.015826 0.076671 0.080 Uiso 1 1 calc R U . . .
H19B H 0.514026 0.027483 0.079170 0.080 Uiso 1 1 calc R U . . .
H19C H 0.371073 0.093719 0.043987 0.080 Uiso 1 1 calc R U . . .
C20 C 0.5028(3) 0.0605(2) 0.23522(17) 0.0453(6) Uani 1 1 d . . . . .
H20A H 0.510237 0.104378 0.290205 0.068 Uiso 1 1 calc R U . . .
H20B H 0.618672 0.052804 0.224682 0.068 Uiso 1 1 calc R U . . .
H20C H 0.436492 -0.012222 0.231765 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1402(4) 0.0297(2) 0.31707(17) 0.0520(7) Uani 1 1 d . . . . .
H23A H 0.050035 -0.011060 0.339050 0.078 Uiso 1 1 calc R U . . .
H23B H 0.180557 0.101523 0.353026 0.078 Uiso 1 1 calc R U . . .
H23C H 0.236315 -0.011245 0.314316 0.078 Uiso 1 1 calc R U . . .
C8 C 0.7156(3) 0.8065(2) 0.32209(18) 0.0476(6) Uani 1 1 d . . . . .
H8A H 0.643484 0.845618 0.288689 0.071 Uiso 1 1 calc R U . . .
H8B H 0.828332 0.852067 0.343153 0.071 Uiso 1 1 calc R U . . .
H8C H 0.660646 0.790789 0.368216 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1515(4) 0.2668(2) 0.05564(17) 0.0570(8) Uani 1 1 d . . . . .
H17A H 0.079713 0.270058 0.003715 0.086 Uiso 1 1 calc R U . . .
H17B H 0.265233 0.252702 0.045558 0.086 Uiso 1 1 calc R U . . .
H17C H 0.163326 0.336688 0.093995 0.086 Uiso 1 1 calc R U . . .
C22 C 0.0287(5) -0.0650(2) 0.16943(19) 0.0611(8) Uani 1 1 d . . . . .
H22A H 0.136104 -0.093240 0.163977 0.092 Uiso 1 1 calc R U . . .
H22B H -0.026141 -0.054337 0.115798 0.092 Uiso 1 1 calc R U . . .
H22C H -0.048645 -0.117493 0.189613 0.092 Uiso 1 1 calc R U . . .
C24 C 0.6831(5) 1.1244(2) 0.50842(18) 0.0581(8) Uani 1 1 d . . . . .
H24A H 0.610472 1.175323 0.487702 0.070 Uiso 1 1 calc R U . . .
H24B H 0.707506 1.144969 0.569093 0.070 Uiso 1 1 calc R U . . .
C16 C -0.1140(4) 0.1917(3) 0.10361(18) 0.0667(9) Uani 1 1 d . . . . .
H16A H -0.108573 0.259005 0.143994 0.100 Uiso 1 1 calc R U . . .
H16B H -0.170144 0.129215 0.123019 0.100 Uiso 1 1 calc R U . . .
H16C H -0.179829 0.197955 0.050985 0.100 Uiso 1 1 calc R U . . .
C26 C 0.8500(5) 1.1382(3) 0.4766(2) 0.0691(9) Uani 1 1 d . . . . .
H26A H 0.826831 1.120448 0.416409 0.104 Uiso 1 1 calc R U . . .
H26B H 0.923643 1.088983 0.497510 0.104 Uiso 1 1 calc R U . . .
H26C H 0.908134 1.214198 0.495037 0.104 Uiso 1 1 calc R U . . .


_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
V1 Cl1 2.2970(5) . ?
V1 N3 1.9223(16) . ?
V1 N1 2.1435(15) . ?
V1 N2 1.9303(16) . ?
Si2 N3 1.7461(16) . ?
Si2 C6 1.896(2) . ?
Si2 C9 1.897(2) . ?
Si2 C12 1.889(2) . ?
Si1 N2 1.7448(16) . ?
Si1 C18 1.897(2) . ?
Si1 C21 1.905(2) . ?
Si1 C15 1.904(2) . ?
N3 C5 1.475(2) . ?
N1 C2 1.498(2) . ?
N1 C4 1.499(2) . ?
N1 C1 1.491(2) . ?
N2 C3 1.479(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.511(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.512(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C19 1.531(3) . ?
C18 C20 1.531(3) . ?
C1 C1 1.513(4) 2_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C7 1.527(3) . ?
C6 C8 1.531(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.528(3) . ?
C9 C11 1.526(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C14 1.533(3) . ?
C12 C13 1.539(3) . ?
C21 H21 1.0000 . ?
C21 C23 1.537(4) . ?
C21 C22 1.539(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C17 1.527(4) . ?
C15 C16 1.524(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C25 C25 1.513(6) 2_676 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.518(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C26 1.506(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 V1 Cl1 120.41(5) . . ?
N3 V1 N1 85.13(6) . . ?
N3 V1 N2 121.88(7) . . ?
N1 V1 Cl1 100.29(4) . . ?
N2 V1 Cl1 117.70(5) . . ?
N2 V1 N1 85.69(6) . . ?
N3 Si2 C6 111.56(9) . . ?
N3 Si2 C9 107.50(8) . . ?
N3 Si2 C12 110.48(9) . . ?
C6 Si2 C9 109.86(10) . . ?
C12 Si2 C6 108.23(9) . . ?
C12 Si2 C9 109.18(9) . . ?
N2 Si1 C18 108.83(9) . . ?
N2 Si1 C21 109.49(9) . . ?
N2 Si1 C15 110.88(9) . . ?
C18 Si1 C21 111.56(10) . . ?
C18 Si1 C15 109.71(11) . . ?
C15 Si1 C21 106.37(11) . . ?
Si2 N3 V1 129.27(9) . . ?
C5 N3 V1 114.67(12) . . ?
C5 N3 Si2 115.05(12) . . ?
C2 N1 V1 104.54(11) . . ?
C2 N1 C4 109.32(15) . . ?
C4 N1 V1 104.49(11) . . ?
C1 N1 V1 118.46(12) . . ?
C1 N1 C2 106.81(14) . . ?
C1 N1 C4 112.73(14) . . ?
Si1 N2 V1 132.09(9) . . ?
C3 N2 V1 110.81(12) . . ?
C3 N2 Si1 117.10(12) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 C4 110.57(16) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 109.98(15) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
N1 C4 C5 111.58(16) . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
Si1 C18 H18 106.1 . . ?
C19 C18 Si1 113.19(18) . . ?
C19 C18 H18 106.1 . . ?
C20 C18 Si1 114.70(16) . . ?
C20 C18 H18 106.1 . . ?
C20 C18 C19 109.8(2) . . ?
N1 C1 C1 113.58(18) . 2_666 ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C1 C1 H1A 108.9 2_666 . ?
C1 C1 H1B 108.9 2_666 . ?
H1A C1 H1B 107.7 . . ?
Si2 C6 H6 106.4 . . ?
C7 C6 Si2 112.13(15) . . ?
C7 C6 H6 106.4 . . ?
C7 C6 C8 110.6(2) . . ?
C8 C6 Si2 114.28(16) . . ?
C8 C6 H6 106.4 . . ?
Si2 C9 H9 106.7 . . ?
C10 C9 Si2 114.78(15) . . ?
C10 C9 H9 106.7 . . ?
C11 C9 Si2 111.89(13) . . ?
C11 C9 H9 106.7 . . ?
C11 C9 C10 109.59(19) . . ?
N2 C3 C2 109.23(16) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
Si2 C12 H12 107.6 . . ?
C14 C12 Si2 112.10(15) . . ?
C14 C12 H12 107.6 . . ?
C14 C12 C13 110.56(19) . . ?
C13 C12 Si2 111.28(16) . . ?
C13 C12 H12 107.6 . . ?
Si1 C21 H21 106.0 . . ?
C23 C21 Si1 114.71(16) . . ?
C23 C21 H21 106.0 . . ?
C23 C21 C22 110.8(2) . . ?
C22 C21 Si1 112.64(17) . . ?
C22 C21 H21 106.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C15 H15 107.2 . . ?
C17 C15 Si1 113.19(16) . . ?
C17 C15 H15 107.2 . . ?
C16 C15 Si1 111.65(17) . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C17 110.1(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C25 H25A 108.5 2_676 . ?
C25 C25 H25B 108.5 2_676 . ?
C25 C25 C24 115.1(3) 2_676 . ?
H25A C25 H25B 107.5 . . ?
C24 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C24 C25 113.7(3) . . ?
C26 C24 H24A 108.8 . . ?
C26 C24 H24B 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
V1 N3 C5 C4 -24.70(19) . . . . ?
V1 N1 C2 C3 -33.83(18) . . . . ?
V1 N1 C4 C5 -35.36(17) . . . . ?
V1 N1 C1 C1 67.6(2) . . . 2_666 ?
V1 N2 C3 C2 -40.19(19) . . . . ?
Si2 N3 C5 C4 165.70(13) . . . . ?
Si1 N2 C3 C2 139.05(14) . . . . ?
N3 Si2 C6 C7 49.76(19) . . . . ?
N3 Si2 C6 C8 -77.07(18) . . . . ?
N3 Si2 C9 C10 -147.15(16) . . . . ?
N3 Si2 C9 C11 -21.45(17) . . . . ?
N3 Si2 C12 C14 -48.58(18) . . . . ?
N3 Si2 C12 C13 -172.98(15) . . . . ?
N3 C5 C4 N1 40.7(2) . . . . ?
N1 C2 C3 N2 49.8(2) . . . . ?
N2 Si1 C18 C19 -152.87(17) . . . . ?
N2 Si1 C18 C20 80.03(17) . . . . ?
C2 N1 C4 C5 -146.80(16) . . . . ?
C2 N1 C1 C1 -174.9(2) . . . 2_666 ?
C4 N1 C2 C3 77.58(19) . . . . ?
C4 N1 C1 C1 -54.8(3) . . . 2_666 ?
C18 Si1 N2 V1 19.43(15) . . . . ?
C18 Si1 N2 C3 -159.61(14) . . . . ?
C1 N1 C2 C3 -160.17(16) . . . . ?
C1 N1 C4 C5 94.58(18) . . . . ?
C6 Si2 N3 V1 -99.89(12) . . . . ?
C6 Si2 N3 C5 67.87(15) . . . . ?
C6 Si2 C9 C10 -25.58(19) . . . . ?
C6 Si2 C9 C11 100.12(16) . . . . ?
C6 Si2 C12 C14 -170.99(16) . . . . ?
C6 Si2 C12 C13 64.61(18) . . . . ?
C9 Si2 N3 V1 20.62(14) . . . . ?
C9 Si2 N3 C5 -171.62(13) . . . . ?
C9 Si2 C6 C7 -69.35(18) . . . . ?
C9 Si2 C6 C8 163.82(17) . . . . ?
C9 Si2 C12 C14 69.45(18) . . . . ?
C9 Si2 C12 C13 -54.95(18) . . . . ?
C12 Si2 N3 V1 139.67(11) . . . . ?
C12 Si2 N3 C5 -52.57(16) . . . . ?
C12 Si2 C6 C7 171.51(17) . . . . ?
C12 Si2 C6 C8 44.7(2) . . . . ?
C12 Si2 C9 C10 92.97(18) . . . . ?
C12 Si2 C9 C11 -141.33(15) . . . . ?
C21 Si1 N2 V1 141.60(13) . . . . ?
C21 Si1 N2 C3 -37.43(17) . . . . ?
C21 Si1 C18 C19 86.21(19) . . . . ?
C21 Si1 C18 C20 -40.89(19) . . . . ?
C15 Si1 N2 V1 -101.33(14) . . . . ?
C15 Si1 N2 C3 79.63(16) . . . . ?
C15 Si1 C18 C19 -31.4(2) . . . . ?
C15 Si1 C18 C20 -158.50(16) . . . . ?
C25 C25 C24 C26 178.7(3) 2_676 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.534
_oxdiff_exptl_absorpt_empirical_full_min 0.508
####################################################################### 
# 
# 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_and14
_database_code_depnum_ccdc_archive 'CCDC 2365244'
loop_
_audit_author_name
_audit_author_address
'Lev N. Zakharov'
;Oregon State University
United States of America
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H112 Li4 N6 O4 Si4'
_chemical_formula_sum            'C50 H112 Li4 N6 O4 Si4'
_chemical_formula_weight         1001.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3186(3)
_cell_length_b                   11.5334(4)
_cell_length_c                   13.9949(3)
_cell_angle_alpha                97.960(2)
_cell_angle_beta                 98.394(2)
_cell_angle_gamma                100.035(3)
_cell_volume                     1599.33(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3461
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.067
_cell_measurement_theta_min      3.503
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.166
_diffrn_reflns_theta_min         3.238
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Synergy S'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4280
_reflns_number_total             6392
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     555
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1420P)²+0.6256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Si1-C6 = Si1-C7 = Si1-C8 = Si1A-C6A = Si1A-C7A = Si1A-C8A
 1.863 with sigma of 0.02
 Si2-C12 = Si2-C13 = Si2-C14 = Si2A-C12A = Si2A-C13A = Si2A-C14A
 1.863 with sigma of 0.02
 C8-C9 = C8-C10 = C8-C11 = C8A-C9A = C8A-C10A = C8A-C11A
 1.53 with sigma of 0.02
 C14-C15 = C14-C16 = C14-C17 = C14A-C15A = C14A-C16A = C14A-C17A
 1.53 with sigma of 0.02
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Si1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(H7AC)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(Si1)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Sof(Si2A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=1-FVAR(2)
 Sof(Si2)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
4.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C12A(H12D,H12E,H12F), C13A(H13D,H13E,H13F), C15A(H15D,H15E,H15F),
 C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F)
;
_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 0.62762(12) 0.15313(16) 0.35775(8) 0.0589(5) Uani 0.780(4) 1 d D U P A 1
C6 C 0.5831(10) -0.0161(8) 0.3312(6) 0.091(2) Uani 0.780(4) 1 d D U P A 1
H6A H 0.5975 -0.0475 0.3927 0.136 Uiso 0.780(4) 1 calc R U P A 1
H6B H 0.4890 -0.0419 0.3001 0.136 Uiso 0.780(4) 1 calc R U P A 1
H6C H 0.6397 -0.0464 0.2872 0.136 Uiso 0.780(4) 1 calc R U P A 1
C7 C 0.5173(7) 0.2124(8) 0.4401(4) 0.088(2) Uani 0.780(4) 1 d D U P A 1
H7A H 0.5261 0.1778 0.5003 0.132 Uiso 0.780(4) 1 calc R U P A 1
H7B H 0.5441 0.2996 0.4566 0.132 Uiso 0.780(4) 1 calc R U P A 1
H7C H 0.4241 0.1908 0.4064 0.132 Uiso 0.780(4) 1 calc R U P A 1
C8 C 0.8063(5) 0.1908(6) 0.4318(3) 0.0790(14) Uani 0.780(4) 1 d D U P A 1
C9 C 0.8995(7) 0.1229(9) 0.3803(6) 0.097(2) Uani 0.780(4) 1 d D U P A 1
H9A H 0.8651 0.0367 0.3723 0.145 Uiso 0.780(4) 1 calc R U P A 1
H9B H 0.9035 0.1459 0.3158 0.145 Uiso 0.780(4) 1 calc R U P A 1
H9C H 0.9893 0.1427 0.4200 0.145 Uiso 0.780(4) 1 calc R U P A 1
C10 C 0.8075(9) 0.1536(11) 0.5335(5) 0.117(3) Uani 0.780(4) 1 d D U P A 1
H10A H 0.7720 0.0676 0.5255 0.175 Uiso 0.780(4) 1 calc R U P A 1
H10B H 0.8994 0.1719 0.5696 0.175 Uiso 0.780(4) 1 calc R U P A 1
H10C H 0.7520 0.1976 0.5698 0.175 Uiso 0.780(4) 1 calc R U P A 1
C11 C 0.8600(7) 0.3210(8) 0.4433(5) 0.100(2) Uani 0.780(4) 1 d D U P A 1
H11A H 0.8014 0.3653 0.4760 0.149 Uiso 0.780(4) 1 calc R U P A 1
H11B H 0.9499 0.3403 0.4828 0.149 Uiso 0.780(4) 1 calc R U P A 1
H11C H 0.8641 0.3435 0.3786 0.149 Uiso 0.780(4) 1 calc R U P A 1
Si1A Si 0.6783(5) 0.2464(6) 0.3683(3) 0.070(2) Uani 0.220(4) 1 d D U P A 2
C6A C 0.837(2) 0.367(2) 0.4108(19) 0.088(6) Uani 0.220(4) 1 d D U P A 2
H6AA H 0.8668 0.3716 0.4813 0.133 Uiso 0.220(4) 1 calc R U P A 2
H6AB H 0.9071 0.3460 0.3753 0.133 Uiso 0.220(4) 1 calc R U P A 2
H6AC H 0.8181 0.4438 0.3977 0.133 Uiso 0.220(4) 1 calc R U P A 2
C7A C 0.547(2) 0.287(2) 0.4426(16) 0.082(6) Uani 0.220(4) 1 d D U P A 2
H7AA H 0.5856 0.3046 0.5125 0.123 Uiso 0.220(4) 1 calc R U P A 2
H7AB H 0.5162 0.3571 0.4225 0.123 Uiso 0.220(4) 1 calc R U P A 2
H7AC H 0.4706 0.2195 0.4310 0.123 Uiso 0.220(4) 1 calc R U P A 2
C8A C 0.7246(17) 0.1051(16) 0.3996(12) 0.082(4) Uani 0.220(4) 1 d D U P A 2
C9A C 0.847(2) 0.074(3) 0.357(2) 0.095(7) Uani 0.220(4) 1 d D U P A 2
H9AA H 0.9237 0.1403 0.3803 0.143 Uiso 0.220(4) 1 calc R U P A 2
H9AB H 0.8687 0.0016 0.3798 0.143 Uiso 0.220(4) 1 calc R U P A 2
H9AC H 0.8264 0.0603 0.2857 0.143 Uiso 0.220(4) 1 calc R U P A 2
C10A C 0.763(3) 0.107(3) 0.5113(15) 0.097(7) Uani 0.220(4) 1 d D U P A 2
H10D H 0.8436 0.1677 0.5379 0.145 Uiso 0.220(4) 1 calc R U P A 2
H10E H 0.6893 0.1256 0.5440 0.145 Uiso 0.220(4) 1 calc R U P A 2
H10F H 0.7793 0.0283 0.5227 0.145 Uiso 0.220(4) 1 calc R U P A 2
C11A C 0.598(3) 0.007(3) 0.3687(19) 0.083(6) Uani 0.220(4) 1 d D U P A 2
H11D H 0.5254 0.0333 0.3980 0.124 Uiso 0.220(4) 1 calc R U P A 2
H11E H 0.5734 -0.0075 0.2971 0.124 Uiso 0.220(4) 1 calc R U P A 2
H11F H 0.6157 -0.0661 0.3912 0.124 Uiso 0.220(4) 1 calc R U P A 2
Si2 Si 0.22378(17) 0.37282(16) 0.18008(9) 0.0568(5) Uani 0.750(4) 1 d D U P A 1
C12 C 0.0714(8) 0.3095(8) 0.0835(6) 0.102(2) Uani 0.750(4) 1 d D U P A 1
H12A H -0.0068 0.3349 0.1054 0.153 Uiso 0.750(4) 1 calc R U P A 1
H12B H 0.0845 0.3385 0.0223 0.153 Uiso 0.750(4) 1 calc R U P A 1
H12C H 0.0570 0.2221 0.0724 0.153 Uiso 0.750(4) 1 calc R U P A 1
C13 C 0.1934(7) 0.3164(6) 0.2952(4) 0.0902(19) Uani 0.750(4) 1 d D U P A 1
H13A H 0.1099 0.3356 0.3122 0.135 Uiso 0.750(4) 1 calc R U P A 1
H13B H 0.1867 0.2296 0.2853 0.135 Uiso 0.750(4) 1 calc R U P A 1
H13C H 0.2677 0.3543 0.3484 0.135 Uiso 0.750(4) 1 calc R U P A 1
C14 C 0.2267(7) 0.5403(5) 0.2023(5) 0.0916(17) Uani 0.750(4) 1 d D U P A 1
C15 C 0.3388(9) 0.6002(8) 0.2904(8) 0.142(3) Uani 0.750(4) 1 d D U P A 1
H15A H 0.3218 0.5650 0.3484 0.213 Uiso 0.750(4) 1 calc R U P A 1
H15B H 0.4253 0.5873 0.2749 0.213 Uiso 0.750(4) 1 calc R U P A 1
H15C H 0.3401 0.6861 0.3037 0.213 Uiso 0.750(4) 1 calc R U P A 1
C16 C 0.0945(8) 0.5675(7) 0.2293(7) 0.112(2) Uani 0.750(4) 1 d D U P A 1
H16A H 0.0768 0.5327 0.2873 0.168 Uiso 0.750(4) 1 calc R U P A 1
H16B H 0.1012 0.6542 0.2435 0.168 Uiso 0.750(4) 1 calc R U P A 1
H16C H 0.0214 0.5330 0.1744 0.168 Uiso 0.750(4) 1 calc R U P A 1
C17 C 0.2527(12) 0.5944(7) 0.1131(8) 0.143(4) Uani 0.750(4) 1 d D U P A 1
H17A H 0.3367 0.5775 0.0953 0.214 Uiso 0.750(4) 1 calc R U P A 1
H17B H 0.1792 0.5598 0.0584 0.214 Uiso 0.750(4) 1 calc R U P A 1
H17C H 0.2590 0.6810 0.1276 0.214 Uiso 0.750(4) 1 calc R U P A 1
Si2A Si 0.2912(5) 0.4435(5) 0.2005(3) 0.0629(15) Uani 0.250(4) 1 d D U P A 2
C12A C 0.3477(19) 0.6083(12) 0.2023(16) 0.084(4) Uani 0.250(4) 1 d D U P A 2
H12D H 0.2868 0.6522 0.2326 0.126 Uiso 0.250(4) 1 calc R U P A 2
H12E H 0.4384 0.6351 0.2403 0.126 Uiso 0.250(4) 1 calc R U P A 2
H12F H 0.3475 0.6234 0.1351 0.126 Uiso 0.250(4) 1 calc R U P A 2
C13A C 0.2761(16) 0.4294(16) 0.3307(9) 0.072(4) Uani 0.250(4) 1 d D U P A 2
H13D H 0.2300 0.4906 0.3575 0.108 Uiso 0.250(4) 1 calc R U P A 2
H13E H 0.2250 0.3500 0.3327 0.108 Uiso 0.250(4) 1 calc R U P A 2
H13F H 0.3655 0.4403 0.3699 0.108 Uiso 0.250(4) 1 calc R U P A 2
C14A C 0.1153(13) 0.4023(15) 0.1272(10) 0.081(4) Uani 0.250(4) 1 d D U P A 2
C15A C 0.0584(18) 0.2715(16) 0.1305(15) 0.078(4) Uani 0.250(4) 1 d D U P A 2
H15D H 0.0556 0.2613 0.1986 0.118 Uiso 0.250(4) 1 calc R U P A 2
H15E H -0.0321 0.2485 0.0921 0.118 Uiso 0.250(4) 1 calc R U P A 2
H15F H 0.1155 0.2208 0.1029 0.118 Uiso 0.250(4) 1 calc R U P A 2
C16A C 0.0213(19) 0.481(2) 0.1654(17) 0.099(5) Uani 0.250(4) 1 d D U P A 2
H16D H 0.0232 0.4798 0.2355 0.148 Uiso 0.250(4) 1 calc R U P A 2
H16E H 0.0510 0.5632 0.1554 0.148 Uiso 0.250(4) 1 calc R U P A 2
H16F H -0.0699 0.4501 0.1297 0.148 Uiso 0.250(4) 1 calc R U P A 2
C17A C 0.1133(18) 0.404(2) 0.0182(11) 0.093(5) Uani 0.250(4) 1 d D U P A 2
H17D H 0.1484 0.4848 0.0083 0.140 Uiso 0.250(4) 1 calc R U P A 2
H17E H 0.1689 0.3495 -0.0065 0.140 Uiso 0.250(4) 1 calc R U P A 2
H17F H 0.0213 0.3772 -0.0173 0.140 Uiso 0.250(4) 1 calc R U P A 2
Li1 Li 0.5438(6) 0.3701(6) 0.2504(4) 0.0665(13) Uani 1 1 d . U . . .
Li2 Li 0.4151(5) 0.1736(5) 0.1752(3) 0.0519(11) Uani 1 1 d . U . . .
N1 N 0.6059(3) 0.2184(3) 0.25422(16) 0.0577(7) Uani 1 1 d . U . . .
N2 N 0.4919(3) 0.1617(2) 0.04427(15) 0.0537(6) Uani 1 1 d . U . . .
N3 N 0.3717(3) 0.3368(3) 0.15346(17) 0.0615(7) Uani 1 1 d . U . . .
O1 O 0.6587(4) 0.5275(3) 0.2947(2) 0.0990(10) Uani 1 1 d . U . . .
O2 O 0.2672(3) 0.0365(3) 0.1770(2) 0.0775(7) Uani 1 1 d . U . . .
C1 C 0.4741(4) 0.0485(3) -0.02353(18) 0.0578(8) Uani 1 1 d . U . . .
H1A H 0.5210 0.0631 -0.0789 0.069 Uiso 1 1 calc R U . . .
H1B H 0.3778 0.0203 -0.0505 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6334(4) 0.2181(4) 0.0804(2) 0.0654(9) Uani 1 1 d . U . . .
H2A H 0.6433 0.3056 0.0842 0.078 Uiso 1 1 calc R U . . .
H2B H 0.6875 0.1899 0.0325 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6890(3) 0.1921(4) 0.1806(2) 0.0642(9) Uani 1 1 d . U . . .
H3A H 0.6956 0.1068 0.1744 0.077 Uiso 1 1 calc R U . . .
H3B H 0.7803 0.2405 0.2031 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4171(4) 0.2413(4) -0.0064(2) 0.0715(10) Uani 1 1 d . U . . .
H4A H 0.3250 0.1969 -0.0334 0.086 Uiso 1 1 calc R U . . .
H4B H 0.4601 0.2619 -0.0623 0.086 Uiso 1 1 calc R U . . .
C5 C 0.4101(5) 0.3560(4) 0.0587(3) 0.0797(12) Uani 1 1 d . U . . .
H5A H 0.4984 0.4104 0.0709 0.096 Uiso 1 1 calc R U . . .
H5B H 0.3444 0.3956 0.0237 0.096 Uiso 1 1 calc R U . . .
C18 C 0.6952(10) 0.5961(7) 0.3915(5) 0.174(4) Uani 1 1 d . U . . .
H18A H 0.6147 0.5988 0.4218 0.209 Uiso 1 1 calc R U . . .
H18B H 0.7570 0.5591 0.4329 0.209 Uiso 1 1 calc R U . . .
C19 C 0.7566(9) 0.7099(7) 0.3844(7) 0.161(3) Uani 1 1 d . U . . .
H19A H 0.8380 0.7371 0.4351 0.193 Uiso 1 1 calc R U . . .
H19B H 0.6954 0.7660 0.3944 0.193 Uiso 1 1 calc R U . . .
C20 C 0.7911(8) 0.7073(7) 0.2890(8) 0.160(3) Uani 1 1 d . U . . .
H20A H 0.8888 0.7142 0.2929 0.192 Uiso 1 1 calc R U . . .
H20B H 0.7641 0.7743 0.2592 0.192 Uiso 1 1 calc R U . . .
C21 C 0.7183(6) 0.5905(5) 0.2291(5) 0.1139(17) Uani 1 1 d . U . . .
H21A H 0.6498 0.6029 0.1762 0.137 Uiso 1 1 calc R U . . .
H21B H 0.7811 0.5469 0.1994 0.137 Uiso 1 1 calc R U . . .
C22 C 0.2284(7) -0.0197(9) 0.2554(5) 0.167(4) Uani 1 1 d . U . . .
H22A H 0.2489 0.0396 0.3166 0.201 Uiso 1 1 calc R U . . .
H22B H 0.2796 -0.0834 0.2653 0.201 Uiso 1 1 calc R U . . .
C23 C 0.0892(6) -0.0697(7) 0.2344(5) 0.128(2) Uani 1 1 d . U . . .
H23A H 0.0429 -0.0341 0.2848 0.154 Uiso 1 1 calc R U . . .
H23B H 0.0737 -0.1572 0.2326 0.154 Uiso 1 1 calc R U . . .
C24 C 0.0414(5) -0.0421(6) 0.1397(4) 0.1140(19) Uani 1 1 d . U . . .
H24A H -0.0074 0.0244 0.1466 0.137 Uiso 1 1 calc R U . . .
H24B H -0.0192 -0.1127 0.0978 0.137 Uiso 1 1 calc R U . . .
C25 C 0.1642(5) -0.0070(5) 0.0960(3) 0.0977(15) Uani 1 1 d . U . . .
H25A H 0.1833 -0.0768 0.0548 0.117 Uiso 1 1 calc R U . . .
H25B H 0.1530 0.0556 0.0555 0.117 Uiso 1 1 calc R U . . .


_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 C6 1.896(9) . ?
Si1 C7 1.878(5) . ?
Si1 C8 1.923(5) . ?
Si1 Li2 3.179(5) . ?
Si1 N1 1.727(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.539(8) . ?
C8 C10 1.541(8) . ?
C8 C11 1.485(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Si1A C6A 1.910(16) . ?
Si1A C7A 1.908(15) . ?
Si1A C8A 1.866(15) . ?
Si1A Li1 2.713(9) . ?
Si1A N1 1.624(5) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.545(17) . ?
C8A C10A 1.553(18) . ?
C8A C11A 1.530(18) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
Si2 C12 1.881(7) . ?
Si2 C13 1.866(5) . ?
Si2 C14 1.908(6) . ?
Si2 N3 1.728(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.552(10) . ?
C14 C16 1.539(8) . ?
C14 C17 1.508(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Si2A C12A 1.885(14) . ?
Si2A C13A 1.878(12) . ?
Si2A C14A 1.895(14) . ?
Si2A Li1 2.898(8) . ?
Si2A N3 1.712(5) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A C15A 1.531(17) . ?
C14A C16A 1.540(16) . ?
C14A C17A 1.525(16) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
Li1 Li2 2.427(8) . ?
Li1 N1 1.971(7) . ?
Li1 N3 2.014(7) . ?
Li1 O1 1.951(7) . ?
Li2 N1 2.054(6) . ?
Li2 N2 2.097(5) . ?
Li2 N3 2.061(6) . ?
Li2 O2 2.002(6) . ?
Li2 C2 2.785(6) . ?
Li2 C4 2.762(5) . ?
N1 C3 1.467(3) . ?
N2 C1 1.471(4) . ?
N2 C2 1.474(5) . ?
N2 C4 1.486(4) . ?
N3 C5 1.473(4) . ?
O1 C18 1.433(6) . ?
O1 C21 1.394(6) . ?
O2 C22 1.421(6) . ?
O2 C25 1.404(5) . ?
C1 C1 1.510(7) 2_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.378(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.429(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.494(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.423(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.443(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.503(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Si1 Li2 91.9(3) . . ?
C7 Si1 C6 109.9(4) . . ?
C7 Si1 C8 106.8(3) . . ?
C7 Si1 Li2 88.4(2) . . ?
C8 Si1 C6 105.0(4) . . ?
C8 Si1 Li2 151.2(2) . . ?
N1 Si1 C6 113.5(3) . . ?
N1 Si1 C7 106.3(2) . . ?
N1 Si1 C8 115.1(2) . . ?
N1 Si1 Li2 36.13(13) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Si1 111.2(4) . . ?
C9 C8 C10 106.9(6) . . ?
C10 C8 Si1 110.5(4) . . ?
C11 C8 Si1 109.7(4) . . ?
C11 C8 C9 108.7(6) . . ?
C11 C8 C10 109.7(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6A Si1A C7A 108.1(12) . . ?
C6A Si1A Li1 97.0(8) . . ?
C7A Si1A Li1 78.1(9) . . ?
C8A Si1A C6A 105.7(10) . . ?
C8A Si1A C7A 109.0(10) . . ?
C8A Si1A Li1 152.2(6) . . ?
N1 Si1A C6A 120.4(8) . . ?
N1 Si1A C7A 106.2(8) . . ?
N1 Si1A C8A 107.2(6) . . ?
N1 Si1A Li1 46.1(2) . . ?
Si1A C6A H6AA 109.5 . . ?
Si1A C6A H6AB 109.5 . . ?
Si1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si1A C7A H7AA 109.5 . . ?
Si1A C7A H7AB 109.5 . . ?
Si1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C9A C8A Si1A 113.9(16) . . ?
C9A C8A C10A 104(2) . . ?
C10A C8A Si1A 113.7(18) . . ?
C11A C8A Si1A 107.0(17) . . ?
C11A C8A C9A 114(2) . . ?
C11A C8A C10A 103.7(18) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C12 Si2 C14 104.1(4) . . ?
C13 Si2 C12 107.9(4) . . ?
C13 Si2 C14 107.2(3) . . ?
N3 Si2 C12 115.8(3) . . ?
N3 Si2 C13 107.6(2) . . ?
N3 Si2 C14 113.9(2) . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Si2 108.5(5) . . ?
C16 C14 Si2 111.7(5) . . ?
C16 C14 C15 107.1(6) . . ?
C17 C14 Si2 111.0(4) . . ?
C17 C14 C15 109.5(8) . . ?
C17 C14 C16 108.9(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12A Si2A C13A 105.0(9) . . ?
C12A Si2A C14A 105.8(9) . . ?
C12A Si2A Li1 101.6(6) . . ?
C13A Si2A C14A 106.6(7) . . ?
C13A Si2A Li1 83.6(5) . . ?
C14A Si2A Li1 146.8(5) . . ?
N3 Si2A C12A 123.7(5) . . ?
N3 Si2A C13A 109.6(5) . . ?
N3 Si2A C14A 104.9(5) . . ?
N3 Si2A Li1 42.87(18) . . ?
Si2A C12A H12D 109.5 . . ?
Si2A C12A H12E 109.5 . . ?
Si2A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
Si2A C13A H13D 109.5 . . ?
Si2A C13A H13E 109.5 . . ?
Si2A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C15A C14A Si2A 108.5(10) . . ?
C15A C14A C16A 109.3(15) . . ?
C16A C14A Si2A 113.1(12) . . ?
C17A C14A Si2A 112.2(11) . . ?
C17A C14A C15A 103.2(15) . . ?
C17A C14A C16A 109.9(15) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Si1A Li1 Si2A 144.4(3) . . ?
Li2 Li1 Si1A 83.8(3) . . ?
Li2 Li1 Si2A 83.4(3) . . ?
N1 Li1 Si1A 36.40(18) . . ?
N1 Li1 Si2A 136.9(3) . . ?
N1 Li1 Li2 54.5(2) . . ?
N1 Li1 N3 107.9(3) . . ?
N3 Li1 Si1A 136.8(3) . . ?
N3 Li1 Si2A 35.32(17) . . ?
N3 Li1 Li2 54.3(2) . . ?
O1 Li1 Si1A 98.3(3) . . ?
O1 Li1 Si2A 99.0(3) . . ?
O1 Li1 Li2 172.0(3) . . ?
O1 Li1 N1 124.1(4) . . ?
O1 Li1 N3 124.7(4) . . ?
Li1 Li2 Si1 69.9(2) . . ?
Li1 Li2 C2 72.8(2) . . ?
Li1 Li2 C4 89.1(2) . . ?
N1 Li2 Si1 29.72(11) . . ?
N1 Li2 Li1 51.4(2) . . ?
N1 Li2 N2 90.1(2) . . ?
N1 Li2 N3 103.1(3) . . ?
N1 Li2 C2 59.65(15) . . ?
N1 Li2 C4 109.0(2) . . ?
N2 Li2 Si1 112.5(2) . . ?
N2 Li2 Li1 97.2(2) . . ?
N2 Li2 C2 31.30(13) . . ?
N2 Li2 C4 32.05(12) . . ?
N3 Li2 Si1 120.8(2) . . ?
N3 Li2 Li1 52.6(2) . . ?
N3 Li2 N2 89.2(2) . . ?
N3 Li2 C2 89.6(2) . . ?
N3 Li2 C4 60.35(15) . . ?
O2 Li2 Si1 101.3(2) . . ?
O2 Li2 Li1 148.9(3) . . ?
O2 Li2 N1 129.8(3) . . ?
O2 Li2 N2 113.4(3) . . ?
O2 Li2 N3 120.0(3) . . ?
O2 Li2 C2 137.6(3) . . ?
O2 Li2 C4 113.9(2) . . ?
C2 Li2 Si1 85.54(15) . . ?
C4 Li2 Si1 137.6(2) . . ?
C4 Li2 C2 52.60(14) . . ?
Si1 N1 Li1 124.14(19) . . ?
Si1 N1 Li2 114.1(2) . . ?
Si1A N1 Li1 97.5(3) . . ?
Si1A N1 Li2 138.1(3) . . ?
Li1 N1 Li2 74.1(3) . . ?
C3 N1 Si1 116.8(2) . . ?
C3 N1 Si1A 117.1(3) . . ?
C3 N1 Li1 113.8(3) . . ?
C3 N1 Li2 103.4(2) . . ?
C1 N2 Li2 122.5(3) . . ?
C1 N2 C2 113.1(2) . . ?
C1 N2 C4 107.7(2) . . ?
C2 N2 Li2 101.1(2) . . ?
C2 N2 C4 112.2(3) . . ?
C4 N2 Li2 99.5(2) . . ?
Si2 N3 Li1 124.34(19) . . ?
Si2 N3 Li2 119.7(2) . . ?
Si2A N3 Li1 101.8(3) . . ?
Si2A N3 Li2 141.0(2) . . ?
Li1 N3 Li2 73.1(3) . . ?
C5 N3 Si2 118.9(3) . . ?
C5 N3 Si2A 112.8(3) . . ?
C5 N3 Li1 105.9(3) . . ?
C5 N3 Li2 105.6(2) . . ?
C18 O1 Li1 129.1(4) . . ?
C21 O1 Li1 121.1(4) . . ?
C21 O1 C18 109.8(5) . . ?
C22 O2 Li2 131.1(4) . . ?
C25 O2 Li2 121.4(3) . . ?
C25 O2 C22 106.6(4) . . ?
N2 C1 C1 113.6(3) . 2_655 ?
N2 C1 H1A 108.9 . . ?
N2 C1 H1B 108.9 . . ?
C1 C1 H1A 108.9 2_655 . ?
C1 C1 H1B 108.9 2_655 . ?
H1A C1 H1B 107.7 . . ?
Li2 C2 H2A 99.5 . . ?
Li2 C2 H2B 149.5 . . ?
N2 C2 Li2 47.64(15) . . ?
N2 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
N2 C2 C3 114.1(3) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 Li2 74.17(19) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
N1 C3 C2 112.6(3) . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
Li2 C4 H4A 93.8 . . ?
Li2 C4 H4B 153.9 . . ?
N2 C4 Li2 48.49(15) . . ?
N2 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
N2 C4 C5 114.1(3) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 Li2 77.0(2) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
N3 C5 C4 113.3(3) . . ?
N3 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
O1 C18 H18A 110.1 . . ?
O1 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 O1 108.1(7) . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C18 C19 C20 108.1(7) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C19 C20 H20A 110.4 . . ?
C19 C20 H20B 110.4 . . ?
C19 C20 C21 106.8(6) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
O1 C21 C20 105.1(5) . . ?
O1 C21 H21A 110.7 . . ?
O1 C21 H21B 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
O2 C22 H22A 109.6 . . ?
O2 C22 H22B 109.6 . . ?
O2 C22 C23 110.2(5) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C22 C23 C24 105.6(5) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C23 C24 C25 105.5(5) . . ?
H24A C24 H24B 108.8 . . ?
C25 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
O2 C25 C24 104.8(4) . . ?
O2 C25 H25A 110.8 . . ?
O2 C25 H25B 110.8 . . ?
C24 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 N1 C3 C2 161.2(3) . . . . ?
C6 Si1 N1 Li1 144.4(4) . . . . ?
C6 Si1 N1 Li2 57.7(4) . . . . ?
C6 Si1 N1 C3 -63.0(4) . . . . ?
C7 Si1 N1 Li1 23.5(4) . . . . ?
C7 Si1 N1 Li2 -63.2(3) . . . . ?
C7 Si1 N1 C3 176.1(3) . . . . ?
C8 Si1 N1 Li1 -94.5(3) . . . . ?
C8 Si1 N1 Li2 178.8(3) . . . . ?
C8 Si1 N1 C3 58.1(3) . . . . ?
Si1A N1 C3 C2 -156.1(4) . . . . ?
C6A Si1A C8A C9A -54.4(19) . . . . ?
C6A Si1A C8A C10A 64.8(19) . . . . ?
C6A Si1A C8A C11A 178.6(16) . . . . ?
C6A Si1A N1 Li1 -68.4(10) . . . . ?
C6A Si1A N1 Li2 -143.1(11) . . . . ?
C6A Si1A N1 C3 53.2(11) . . . . ?
C7A Si1A C8A C9A -170.3(17) . . . . ?
C7A Si1A C8A C10A -51.2(19) . . . . ?
C7A Si1A C8A C11A 62.7(17) . . . . ?
C7A Si1A N1 Li1 54.6(9) . . . . ?
C7A Si1A N1 Li2 -20.0(11) . . . . ?
C7A Si1A N1 C3 176.2(9) . . . . ?
C8A Si1A N1 Li1 171.0(6) . . . . ?
C8A Si1A N1 Li2 96.4(7) . . . . ?
C8A Si1A N1 C3 -67.4(7) . . . . ?
Si2 N3 C5 C4 -116.5(4) . . . . ?
C12 Si2 N3 Li1 -170.2(4) . . . . ?
C12 Si2 N3 Li2 -81.1(4) . . . . ?
C12 Si2 N3 C5 50.8(5) . . . . ?
C13 Si2 N3 Li1 -49.5(4) . . . . ?
C13 Si2 N3 Li2 39.6(3) . . . . ?
C13 Si2 N3 C5 171.5(4) . . . . ?
C14 Si2 N3 Li1 69.2(4) . . . . ?
C14 Si2 N3 Li2 158.3(3) . . . . ?
C14 Si2 N3 C5 -69.8(4) . . . . ?
Si2A N3 C5 C4 -151.8(4) . . . . ?
C12A Si2A C14A C15A -175.0(11) . . . . ?
C12A Si2A C14A C16A -53.6(15) . . . . ?
C12A Si2A C14A C17A 71.6(14) . . . . ?
C12A Si2A N3 Li1 68.6(9) . . . . ?
C12A Si2A N3 Li2 146.3(9) . . . . ?
C12A Si2A N3 C5 -44.4(10) . . . . ?
C13A Si2A C14A C15A -63.6(13) . . . . ?
C13A Si2A C14A C16A 57.9(15) . . . . ?
C13A Si2A C14A C17A -177.0(13) . . . . ?
C13A Si2A N3 Li1 -56.1(7) . . . . ?
C13A Si2A N3 Li2 21.6(9) . . . . ?
C13A Si2A N3 C5 -169.1(7) . . . . ?
C14A Si2A N3 Li1 -170.3(5) . . . . ?
C14A Si2A N3 Li2 -92.6(6) . . . . ?
C14A Si2A N3 C5 76.7(6) . . . . ?
Li1 Si1A C8A C9A 89(2) . . . . ?
Li1 Si1A C8A C10A -151.7(16) . . . . ?
Li1 Si1A C8A C11A -38(2) . . . . ?
Li1 Si1A N1 Li2 -74.6(4) . . . . ?
Li1 Si1A N1 C3 121.6(4) . . . . ?
Li1 Si2A C14A C15A 40.6(16) . . . . ?
Li1 Si2A C14A C16A 162.0(11) . . . . ?
Li1 Si2A C14A C17A -72.8(17) . . . . ?
Li1 Si2A N3 Li2 77.7(4) . . . . ?
Li1 Si2A N3 C5 -113.0(4) . . . . ?
Li1 N1 C3 C2 -43.3(4) . . . . ?
Li1 N3 C5 C4 97.7(4) . . . . ?
Li1 O1 C18 C19 -168.7(6) . . . . ?
Li1 O1 C21 C20 177.1(5) . . . . ?
Li2 Si1 N1 Li1 86.7(3) . . . . ?
Li2 Si1 N1 C3 -120.7(3) . . . . ?
Li2 N1 C3 C2 35.0(4) . . . . ?
Li2 N2 C1 C1 -56.5(5) . . . 2_655 ?
Li2 N2 C2 C3 35.7(3) . . . . ?
Li2 N2 C4 C5 43.5(4) . . . . ?
Li2 N3 C5 C4 21.3(5) . . . . ?
Li2 O2 C22 C23 151.9(6) . . . . ?
Li2 O2 C25 C24 -144.0(4) . . . . ?
Li2 C2 C3 N1 -25.3(3) . . . . ?
Li2 C4 C5 N3 -15.5(3) . . . . ?
N1 Si1A C8A C9A 75.1(17) . . . . ?
N1 Si1A C8A C10A -165.7(16) . . . . ?
N1 Si1A C8A C11A -51.9(14) . . . . ?
N2 C2 C3 N1 -52.0(4) . . . . ?
N2 C4 C5 N3 -47.5(5) . . . . ?
N3 Si2A C14A C15A 52.7(11) . . . . ?
N3 Si2A C14A C16A 174.2(13) . . . . ?
N3 Si2A C14A C17A -60.7(14) . . . . ?
O1 C18 C19 C20 -14.8(12) . . . . ?
O2 C22 C23 C24 -0.4(11) . . . . ?
C1 N2 C2 Li2 -132.8(3) . . . . ?
C1 N2 C2 C3 -97.1(3) . . . . ?
C1 N2 C4 Li2 128.7(3) . . . . ?
C1 N2 C4 C5 172.2(3) . . . . ?
C2 N2 C1 C1 64.8(4) . . . 2_655 ?
C2 N2 C4 Li2 -106.2(3) . . . . ?
C2 N2 C4 C5 -62.6(4) . . . . ?
C4 N2 C1 C1 -170.6(4) . . . 2_655 ?
C4 N2 C2 Li2 105.1(3) . . . . ?
C4 N2 C2 C3 140.8(3) . . . . ?
C18 O1 C21 C20 -2.5(8) . . . . ?
C18 C19 C20 C21 13.2(12) . . . . ?
C19 C20 C21 O1 -6.4(9) . . . . ?
C21 O1 C18 C19 10.9(11) . . . . ?
C22 O2 C25 C24 26.0(7) . . . . ?
C22 C23 C24 C25 16.2(9) . . . . ?
C23 C24 C25 O2 -26.4(7) . . . . ?
C25 O2 C22 C23 -16.7(10) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT241_and14               
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PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C22 Check 
RESPONSE: In the crystal structure there are a lot of 
disordered groups and thermal parameters for some atoms 
are elongated.
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