# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2ET2O
_audit_block_doi                 10.5517/ccdc.csd.cc1pspkq
_database_code_depnum_ccdc_archive 'CCDC 1572864'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03809G 2017
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H49 Li2 N3 O2 Si2'
_chemical_formula_sum            'C31 H49 Li2 N3 O2 Si2'
_chemical_formula_weight         565.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3401(5)
_cell_length_b                   22.3949(11)
_cell_length_c                   14.6499(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.4540(10)
_cell_angle_gamma                90
_cell_volume                     3389.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6360
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.85

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   
;
SADABS 2016/2: L. Krause et al., J. Appl. Cryst., 2015, 48, 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28710
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6649
_reflns_number_gt                5693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+1.3132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6649
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Li1 Li 0.8598(2) 0.36048(11) 0.27623(17) 0.0248(5) Uani 1 1 d . . . . .
Li2 Li 0.6361(2) 0.37674(12) 0.18050(17) 0.0253(5) Uani 1 1 d . . . . .
Si1 Si 0.58627(4) 0.31900(2) 0.36382(3) 0.02076(11) Uani 1 1 d . . . . .
Si2 Si 0.85824(4) 0.38527(2) 0.05608(3) 0.02097(11) Uani 1 1 d . . . . .
N1 N 0.67385(11) 0.37315(5) 0.31267(8) 0.0194(2) Uani 1 1 d . . . . .
N2 N 0.80999(11) 0.40704(5) 0.16092(8) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.94406(14) 0.27742(6) 0.26008(9) 0.0321(3) Uani 1 1 d . . . . .
O1 O 0.98908(10) 0.39163(5) 0.37103(7) 0.0272(2) Uani 1 1 d . . . . .
O2 O 0.48039(10) 0.38217(5) 0.09922(7) 0.0258(2) Uani 1 1 d . . . . .
C1 C 0.65497(17) 0.29007(7) 0.47586(11) 0.0311(4) Uani 1 1 d . . . . .
H1A H 0.599724 0.257954 0.497569 0.047 Uiso 1 1 calc R U . . .
H1B H 0.658658 0.322541 0.520749 0.047 Uiso 1 1 calc R U . . .
H1C H 0.742405 0.274614 0.467803 0.047 Uiso 1 1 calc R U . . .
C2 C 0.41286(16) 0.33970(8) 0.38048(14) 0.0376(4) Uani 1 1 d . . . . .
H2A H 0.364757 0.304202 0.398519 0.056 Uiso 1 1 calc R U . . .
H2B H 0.374377 0.355596 0.323214 0.056 Uiso 1 1 calc R U . . .
H2C H 0.408964 0.370094 0.428409 0.056 Uiso 1 1 calc R U . . .
C3 C 0.58394(18) 0.25386(7) 0.28321(11) 0.0333(4) Uani 1 1 d . . . . .
H3A H 0.540038 0.220049 0.310962 0.050 Uiso 1 1 calc R U . . .
H3B H 0.672958 0.242510 0.270610 0.050 Uiso 1 1 calc R U . . .
H3C H 0.537618 0.264989 0.225973 0.050 Uiso 1 1 calc R U . . .
C4 C 0.69132(13) 0.43151(6) 0.34219(9) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.64558(14) 0.45031(6) 0.42612(10) 0.0216(3) Uani 1 1 d . . . . .
H5A H 0.601895 0.422072 0.462114 0.026 Uiso 1 1 calc R U . . .
C6 C 0.66081(14) 0.50839(7) 0.45970(10) 0.0233(3) Uani 1 1 d . . . . .
H6A H 0.627902 0.518743 0.517156 0.028 Uiso 1 1 calc R U . . .
C7 C 0.72294(14) 0.55026(6) 0.40998(10) 0.0230(3) Uani 1 1 d . . . . .
H7A H 0.732742 0.589755 0.432916 0.028 Uiso 1 1 calc R U . . .
C8 C 0.77293(14) 0.53525(6) 0.32439(10) 0.0209(3) Uani 1 1 d . . . . .
C9 C 0.83662(15) 0.58060(7) 0.27573(10) 0.0254(3) Uani 1 1 d . . . . .
H9A H 0.844357 0.619636 0.300760 0.030 Uiso 1 1 calc R U . . .
C10 C 0.88660(16) 0.56842(7) 0.19347(10) 0.0274(3) Uani 1 1 d . . . . .
H10A H 0.928613 0.599044 0.161034 0.033 Uiso 1 1 calc R U . . .
C11 C 0.87643(15) 0.51096(7) 0.15636(10) 0.0244(3) Uani 1 1 d . . . . .
H11A H 0.912803 0.503798 0.098914 0.029 Uiso 1 1 calc R U . . .
C12 C 0.81556(13) 0.46354(6) 0.19934(9) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.75965(13) 0.47587(6) 0.28815(9) 0.0183(3) Uani 1 1 d . . . . .
C14 C 1.03782(15) 0.37882(7) 0.04528(11) 0.0285(3) Uani 1 1 d . . . . .
H14A H 1.055871 0.359270 -0.012653 0.043 Uiso 1 1 calc R U . . .
H14B H 1.074832 0.355069 0.096147 0.043 Uiso 1 1 calc R U . . .
H14C H 1.076585 0.418764 0.046695 0.043 Uiso 1 1 calc R U . . .
C15 C 0.79165(17) 0.30793(7) 0.03779(11) 0.0304(4) Uani 1 1 d . . . . .
H15A H 0.819036 0.292455 -0.020899 0.046 Uiso 1 1 calc R U . . .
H15B H 0.696904 0.309235 0.037521 0.046 Uiso 1 1 calc R U . . .
H15C H 0.824292 0.281769 0.087206 0.046 Uiso 1 1 calc R U . . .
C16 C 0.79074(16) 0.43128(7) -0.04201(10) 0.0298(3) Uani 1 1 d . . . . .
H16A H 0.803033 0.410040 -0.099475 0.045 Uiso 1 1 calc R U . . .
H16B H 0.835833 0.469750 -0.043106 0.045 Uiso 1 1 calc R U . . .
H16C H 0.698144 0.438065 -0.034622 0.045 Uiso 1 1 calc R U . . .
C17 C 1.00953(15) 0.23774(7) 0.24557(10) 0.0264(3) Uani 1 1 d . . . . .
C18 C 1.09172(15) 0.18806(7) 0.22502(10) 0.0246(3) Uani 1 1 d . . . . .
C19 C 1.22567(16) 0.19456(7) 0.23179(10) 0.0290(3) Uani 1 1 d . . . . .
H19A H 1.263401 0.231073 0.252469 0.035 Uiso 1 1 calc R U . . .
C20 C 1.30308(17) 0.14719(8) 0.20803(11) 0.0342(4) Uani 1 1 d . . . . .
H20A H 1.394626 0.150984 0.212731 0.041 Uiso 1 1 calc R U . . .
C21 C 1.24749(19) 0.09428(8) 0.17743(11) 0.0362(4) Uani 1 1 d . . . . .
H21A H 1.301147 0.062089 0.160294 0.043 Uiso 1 1 calc R U . . .
C22 C 1.11444(18) 0.08791(7) 0.17160(11) 0.0340(4) Uani 1 1 d . . . . .
H22A H 1.077160 0.051288 0.150968 0.041 Uiso 1 1 calc R U . . .
C23 C 1.03541(17) 0.13461(7) 0.19569(10) 0.0291(3) Uani 1 1 d . . . . .
H23A H 0.943937 0.130261 0.192253 0.035 Uiso 1 1 calc R U . . .
C24 C 1.03724(18) 0.32573(7) 0.49882(12) 0.0347(4) Uani 1 1 d . . . . .
H24A H 1.018153 0.318112 0.562729 0.052 Uiso 1 1 calc R U . . .
H24B H 1.130216 0.332898 0.494161 0.052 Uiso 1 1 calc R U . . .
H24C H 1.011660 0.291001 0.461566 0.052 Uiso 1 1 calc R U . . .
C25 C 0.96274(16) 0.37997(8) 0.46492(11) 0.0303(4) Uani 1 1 d . . . . .
H25A H 0.868844 0.373109 0.470623 0.036 Uiso 1 1 calc R U . . .
H25B H 0.987928 0.415045 0.502772 0.036 Uiso 1 1 calc R U . . .
C26 C 1.08733(17) 0.43571(8) 0.36103(12) 0.0354(4) Uani 1 1 d . . . . .
H26A H 1.157959 0.429440 0.407821 0.042 Uiso 1 1 calc R U . . .
H26B H 1.050618 0.476005 0.370068 0.042 Uiso 1 1 calc R U . . .
C27 C 1.13984(16) 0.43140(8) 0.26778(11) 0.0337(4) Uani 1 1 d . . . . .
H27A H 1.207462 0.461570 0.261239 0.051 Uiso 1 1 calc R U . . .
H27B H 1.069908 0.438238 0.221692 0.051 Uiso 1 1 calc R U . . .
H27C H 1.176589 0.391547 0.259257 0.051 Uiso 1 1 calc R U . . .
C28 C 0.47625(18) 0.48101(8) 0.16023(12) 0.0363(4) Uani 1 1 d . . . . .
H28A H 0.427754 0.518616 0.159784 0.054 Uiso 1 1 calc R U . . .
H28B H 0.565024 0.488636 0.142422 0.054 Uiso 1 1 calc R U . . .
H28C H 0.477945 0.463790 0.221765 0.054 Uiso 1 1 calc R U . . .
C29 C 0.41196(16) 0.43813(7) 0.09395(11) 0.0299(4) Uani 1 1 d . . . . .
H29A H 0.320532 0.432117 0.109243 0.036 Uiso 1 1 calc R U . . .
H29B H 0.413606 0.454360 0.031158 0.036 Uiso 1 1 calc R U . . .
C30 C 0.41516(16) 0.33592(7) 0.04716(11) 0.0294(3) Uani 1 1 d . . . . .
H30A H 0.324555 0.333207 0.066033 0.035 Uiso 1 1 calc R U . . .
H30B H 0.457726 0.297235 0.061436 0.035 Uiso 1 1 calc R U . . .
C31 C 0.41500(19) 0.34623(8) -0.05457(12) 0.0394(4) Uani 1 1 d . . . . .
H31A H 0.378630 0.311199 -0.086498 0.059 Uiso 1 1 calc R U . . .
H31B H 0.503910 0.352747 -0.072977 0.059 Uiso 1 1 calc R U . . .
H31C H 0.362359 0.381426 -0.070354 0.059 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
Li1 O1 2.011(3) . ?
Li1 N2 2.033(3) . ?
Li1 N1 2.038(3) . ?
Li1 N3 2.072(3) . ?
Li1 C4 2.578(3) . ?
Li1 C12 2.600(3) . ?
Li1 Li2 2.678(4) . ?
Li2 N2 1.954(3) . ?
Li2 N1 1.960(3) . ?
Li2 O2 1.965(3) . ?
Li2 C12 2.693(3) . ?
Li2 C4 2.707(3) . ?
Li2 Si2 2.999(3) . ?
Li2 Si1 3.045(3) . ?
Si1 N1 1.7059(12) . ?
Si1 C1 1.8758(16) . ?
Si1 C3 1.8764(16) . ?
Si1 C2 1.8780(17) . ?
Si2 N2 1.7061(12) . ?
Si2 C14 1.8760(16) . ?
Si2 C16 1.8783(16) . ?
Si2 C15 1.8788(16) . ?
N1 C4 1.3861(18) . ?
N2 C12 1.3851(18) . ?
N3 C17 1.143(2) . ?
O1 C26 1.4286(19) . ?
O1 C25 1.4375(18) . ?
O2 C30 1.4371(18) . ?
O2 C29 1.4396(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.401(2) . ?
C4 C13 1.4700(19) . ?
C5 C6 1.397(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.365(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.417(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.419(2) . ?
C8 C13 1.4362(19) . ?
C9 C10 1.359(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.399(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.398(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.4723(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.440(2) . ?
C18 C23 1.391(2) . ?
C18 C19 1.392(2) . ?
C19 C20 1.382(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.511(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.495(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.501(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.508(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
O1 Li1 N2 122.24(13) . . ?
O1 Li1 N1 112.19(13) . . ?
N2 Li1 N1 86.43(10) . . ?
O1 Li1 N3 96.90(11) . . ?
N2 Li1 N3 117.29(13) . . ?
N1 Li1 N3 124.13(14) . . ?
O1 Li1 C4 88.10(10) . . ?
N2 Li1 C4 81.01(9) . . ?
N1 Li1 C4 32.34(6) . . ?
N3 Li1 C4 153.01(13) . . ?
O1 Li1 C12 95.21(11) . . ?
N2 Li1 C12 31.90(6) . . ?
N1 Li1 C12 80.75(9) . . ?
N3 Li1 C12 144.54(13) . . ?
C4 Li1 C12 60.35(7) . . ?
O1 Li1 Li2 148.02(14) . . ?
N2 Li1 Li2 46.57(8) . . ?
N1 Li1 Li2 46.73(8) . . ?
N3 Li1 Li2 114.85(13) . . ?
C4 Li1 Li2 61.96(8) . . ?
C12 Li1 Li2 61.34(8) . . ?
N2 Li2 N1 90.79(11) . . ?
N2 Li2 O2 128.67(14) . . ?
N1 Li2 O2 136.40(15) . . ?
N2 Li2 Li1 49.06(8) . . ?
N1 Li2 Li1 49.18(8) . . ?
O2 Li2 Li1 173.09(14) . . ?
N2 Li2 C12 29.59(6) . . ?
N1 Li2 C12 79.71(9) . . ?
O2 Li2 C12 124.09(12) . . ?
Li1 Li2 C12 57.91(8) . . ?
N2 Li2 C4 79.07(9) . . ?
N1 Li2 C4 29.37(6) . . ?
O2 Li2 C4 129.71(13) . . ?
Li1 Li2 C4 57.20(8) . . ?
C12 Li2 C4 57.64(7) . . ?
N2 Li2 Si2 32.36(5) . . ?
N1 Li2 Si2 118.54(11) . . ?
O2 Li2 Si2 104.88(10) . . ?
Li1 Li2 Si2 70.13(8) . . ?
C12 Li2 Si2 58.27(6) . . ?
C4 Li2 Si2 111.40(9) . . ?
N2 Li2 Si1 117.94(11) . . ?
N1 Li2 Si1 31.28(5) . . ?
O2 Li2 Si1 113.29(11) . . ?
Li1 Li2 Si1 69.84(8) . . ?
C12 Li2 Si1 110.98(9) . . ?
C4 Li2 Si1 57.16(6) . . ?
Si2 Li2 Si1 136.57(9) . . ?
N1 Si1 C1 116.21(7) . . ?
N1 Si1 C3 105.61(7) . . ?
C1 Si1 C3 106.04(8) . . ?
N1 Si1 C2 114.17(7) . . ?
C1 Si1 C2 107.42(8) . . ?
C3 Si1 C2 106.68(8) . . ?
N1 Si1 Li2 36.63(6) . . ?
C1 Si1 Li2 147.83(7) . . ?
C3 Si1 Li2 76.89(7) . . ?
C2 Si1 Li2 102.04(8) . . ?
N2 Si2 C14 115.25(7) . . ?
N2 Si2 C16 114.74(7) . . ?
C14 Si2 C16 108.33(7) . . ?
N2 Si2 C15 105.80(7) . . ?
C14 Si2 C15 105.96(8) . . ?
C16 Si2 C15 105.95(8) . . ?
N2 Si2 Li2 37.81(6) . . ?
C14 Si2 Li2 146.41(7) . . ?
C16 Si2 Li2 103.35(7) . . ?
C15 Si2 Li2 75.08(7) . . ?
C4 N1 Si1 126.71(10) . . ?
C4 N1 Li2 106.69(11) . . ?
Si1 N1 Li2 112.09(10) . . ?
C4 N1 Li1 95.81(11) . . ?
Si1 N1 Li1 122.74(10) . . ?
Li2 N1 Li1 84.09(11) . . ?
C12 N2 Si2 128.18(10) . . ?
C12 N2 Li2 106.26(12) . . ?
Si2 N2 Li2 109.83(10) . . ?
C12 N2 Li1 97.25(11) . . ?
Si2 N2 Li1 121.87(9) . . ?
Li2 N2 Li1 84.38(11) . . ?
C17 N3 Li1 167.13(15) . . ?
C26 O1 C25 112.86(12) . . ?
C26 O1 Li1 128.57(12) . . ?
C25 O1 Li1 116.76(12) . . ?
C30 O2 C29 112.36(11) . . ?
C30 O2 Li2 129.11(12) . . ?
C29 O2 Li2 118.32(11) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 120.86(12) . . ?
N1 C4 C13 121.90(12) . . ?
C5 C4 C13 117.24(12) . . ?
N1 C4 Li1 51.85(9) . . ?
C5 C4 Li1 140.67(11) . . ?
C13 C4 Li1 82.35(10) . . ?
N1 C4 Li2 43.93(8) . . ?
C5 C4 Li2 146.92(11) . . ?
C13 C4 Li2 85.58(10) . . ?
Li1 C4 Li2 60.84(8) . . ?
C6 C5 C4 123.48(13) . . ?
C6 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C7 C6 C5 120.02(13) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 120.47(13) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C7 C8 C9 117.99(13) . . ?
C7 C8 C13 120.94(13) . . ?
C9 C8 C13 121.07(13) . . ?
C10 C9 C8 120.27(14) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.27(14) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 123.47(14) . . ?
C12 C11 H11A 118.3 . . ?
C10 C11 H11A 118.3 . . ?
N2 C12 C11 121.51(13) . . ?
N2 C12 C13 121.29(12) . . ?
C11 C12 C13 117.19(13) . . ?
N2 C12 Li1 50.85(9) . . ?
C11 C12 Li1 142.66(12) . . ?
C13 C12 Li1 81.50(10) . . ?
N2 C12 Li2 44.15(9) . . ?
C11 C12 Li2 145.45(11) . . ?
C13 C12 Li2 86.05(10) . . ?
Li1 C12 Li2 60.76(8) . . ?
C8 C13 C4 117.84(12) . . ?
C8 C13 C12 117.74(12) . . ?
C4 C13 C12 124.42(12) . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 178.65(16) . . ?
C23 C18 C19 120.93(14) . . ?
C23 C18 C17 119.11(15) . . ?
C19 C18 C17 119.92(14) . . ?
C20 C19 C18 119.14(15) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C19 C20 C21 120.13(16) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 120.48(15) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 120.26(16) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C18 119.06(16) . . ?
C22 C23 H23A 120.5 . . ?
C18 C23 H23A 120.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 C24 110.23(13) . . ?
O1 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
O1 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
O1 C26 C27 109.68(14) . . ?
O1 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
O1 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C28 108.62(12) . . ?
O2 C29 H29A 110.0 . . ?
C28 C29 H29A 110.0 . . ?
O2 C29 H29B 110.0 . . ?
C28 C29 H29B 110.0 . . ?
H29A C29 H29B 108.3 . . ?
O2 C30 C31 113.25(13) . . ?
O2 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
O2 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_2TMEDA
_audit_block_doi                 10.5517/ccdc.csd.cc1psplr
_database_code_depnum_ccdc_archive 'CCDC 1572865'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03809G 2017
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H45 Li2 N5 Si2, 1.5(C7 H8)'
_chemical_formula_sum            'C39.50 H57 Li2 N5 Si2'
_chemical_formula_weight         671.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.578(2)
_cell_length_b                   35.496(7)
_cell_length_c                   11.439(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.82(3)
_cell_angle_gamma                90
_cell_volume                     4188.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    773
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.116
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25808
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9145
_reflns_number_gt                6952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+6.5200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9145
_refine_ls_number_parameters     512
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.20031(5) 0.11330(2) 0.38816(5) 0.02315(13) Uani 1 1 d . . . . .
Si2 Si 0.32457(5) 0.06620(2) 0.50423(5) 0.02218(12) Uani 1 1 d . . . . .
Li1 Li 0.0452(3) 0.07541(9) 0.3983(3) 0.0255(8) Uani 1 1 d . . . . .
Li2 Li 0.1171(4) 0.14088(9) 0.5052(3) 0.0247(8) Uani 1 1 d . . . . .
N1 N -0.04439(16) 0.12352(5) 0.37726(15) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.21534(15) 0.09913(4) 0.43144(14) 0.0193(4) Uani 1 1 d . . . . .
N3 N 0.00813(17) 0.02652(5) 0.30639(17) 0.0292(4) Uani 1 1 d . . . . .
N4 N 0.2010(2) 0.19782(5) 0.51013(17) 0.0433(5) Uani 1 1 d D . . . .
N5 N 0.11228(17) 0.15215(5) 0.69384(15) 0.0263(4) Uani 1 1 d D . . . .
C1 C -0.01216(19) 0.14329(5) 0.28168(17) 0.0208(4) Uani 1 1 d . . . . .
C2 C -0.1029(2) 0.16675(6) 0.2065(2) 0.0304(5) Uani 1 1 d . . . . .
H2A H -0.186625 0.169164 0.223167 0.036 Uiso 1 1 calc R U . . .
C3 C -0.0771(2) 0.18688(6) 0.1078(2) 0.0333(5) Uani 1 1 d . . . . .
H3A H -0.142783 0.202068 0.060114 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0420(2) 0.18455(6) 0.08085(18) 0.0274(5) Uani 1 1 d . . . . .
H4A H 0.058571 0.197759 0.013575 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1420(2) 0.16231(5) 0.15346(17) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.2656(2) 0.16150(6) 0.12315(18) 0.0266(5) Uani 1 1 d . . . . .
H6A H 0.279825 0.175828 0.057099 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3642(2) 0.14009(6) 0.18906(19) 0.0286(5) Uani 1 1 d . . . . .
H7A H 0.445882 0.139251 0.167470 0.034 Uiso 1 1 calc R U . . .
C8 C 0.34464(19) 0.11928(6) 0.28909(19) 0.0258(5) Uani 1 1 d . . . . .
H8A H 0.414871 0.104759 0.332775 0.031 Uiso 1 1 calc R U . . .
C9 C 0.22667(18) 0.11882(5) 0.32778(17) 0.0186(4) Uani 1 1 d . . . . .
C10 C 0.11836(18) 0.14107(5) 0.25603(16) 0.0184(4) Uani 1 1 d . . . . .
C11 C -0.1835(2) 0.07525(6) 0.5084(2) 0.0331(5) Uani 1 1 d . . . . .
H11A H -0.269134 0.069348 0.523090 0.050 Uiso 1 1 calc R U . . .
H11B H -0.126738 0.084338 0.582669 0.050 Uiso 1 1 calc R U . . .
H11C H -0.146000 0.052520 0.481139 0.050 Uiso 1 1 calc R U . . .
C12 C -0.2960(2) 0.15388(6) 0.4342(2) 0.0298(5) Uani 1 1 d . . . . .
H12A H -0.388736 0.147978 0.412647 0.045 Uiso 1 1 calc R U . . .
H12B H -0.279339 0.176882 0.392696 0.045 Uiso 1 1 calc R U . . .
H12C H -0.269129 0.157689 0.521043 0.045 Uiso 1 1 calc R U . . .
C13 C -0.2994(2) 0.09139(7) 0.2457(2) 0.0367(6) Uani 1 1 d . . . . .
H13A H -0.382989 0.082913 0.259519 0.055 Uiso 1 1 calc R U . . .
H13B H -0.252311 0.069825 0.222786 0.055 Uiso 1 1 calc R U . . .
H13C H -0.313934 0.110132 0.181163 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3756(2) 0.03072(6) 0.3981(2) 0.0330(5) Uani 1 1 d . . . . .
H14A H 0.461631 0.037389 0.386016 0.050 Uiso 1 1 calc R U . . .
H14B H 0.312842 0.031123 0.320937 0.050 Uiso 1 1 calc R U . . .
H14C H 0.378382 0.005431 0.432988 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4750(2) 0.08667(7) 0.6047(2) 0.0319(5) Uani 1 1 d . . . . .
H15A H 0.532860 0.066192 0.640660 0.048 Uiso 1 1 calc R U . . .
H15B H 0.450423 0.101582 0.668320 0.048 Uiso 1 1 calc R U . . .
H15C H 0.519656 0.102850 0.557389 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2362(2) 0.03826(6) 0.6034(2) 0.0299(5) Uani 1 1 d . . . . .
H16A H 0.296565 0.020499 0.652443 0.045 Uiso 1 1 calc R U . . .
H16B H 0.164335 0.024313 0.553098 0.045 Uiso 1 1 calc R U . . .
H16C H 0.202286 0.055551 0.655774 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1953(8) 0.2111(2) 0.6329(5) 0.040(2) Uani 0.294(2) 1 d D U P A 1
H17A H 0.184004 0.238768 0.630261 0.049 Uiso 0.294(2) 1 calc R U P A 1
H17D H 0.279828 0.205631 0.687598 0.049 Uiso 0.294(2) 1 calc R U P A 1
C18 C 0.0865(8) 0.19357(15) 0.6874(7) 0.0425(19) Uani 0.294(2) 1 d D U P A 1
H18A H 0.089578 0.203941 0.768314 0.051 Uiso 0.294(2) 1 calc R U P A 1
H18D H 0.000065 0.198899 0.635782 0.051 Uiso 0.294(2) 1 calc R U P A 1
C19 C 0.3043(6) 0.2058(3) 0.4530(8) 0.091(3) Uani 0.294(2) 1 d D U P A 1
H19A H 0.322226 0.232902 0.457061 0.136 Uiso 0.294(2) 1 calc R U P A 1
H19B H 0.279988 0.197906 0.368846 0.136 Uiso 0.294(2) 1 calc R U P A 1
H19C H 0.382091 0.192047 0.493546 0.136 Uiso 0.294(2) 1 calc R U P A 1
C20 C 0.0788(6) 0.2185(3) 0.4342(11) 0.090(4) Uiso 0.294(2) 1 d D . P A 1
H20A H 0.093737 0.245727 0.437630 0.135 Uiso 0.294(2) 1 calc R U P A 1
H20B H 0.002896 0.212578 0.466756 0.135 Uiso 0.294(2) 1 calc R U P A 1
H20C H 0.063555 0.209970 0.350693 0.135 Uiso 0.294(2) 1 calc R U P A 1
C21 C 0.2307(5) 0.1394(3) 0.7715(7) 0.042(2) Uani 0.294(2) 1 d D U P A 1
H21A H 0.231671 0.146733 0.854265 0.064 Uiso 0.294(2) 1 calc R U P A 1
H21B H 0.304871 0.150767 0.746572 0.064 Uiso 0.294(2) 1 calc R U P A 1
H21C H 0.236188 0.111865 0.766601 0.064 Uiso 0.294(2) 1 calc R U P A 1
C22 C -0.0003(5) 0.1355(2) 0.7395(7) 0.0394(19) Uani 0.294(2) 1 d D U P A 1
H22A H -0.003482 0.146953 0.816706 0.059 Uiso 0.294(2) 1 calc R U P A 1
H22B H 0.011931 0.108190 0.749792 0.059 Uiso 0.294(2) 1 calc R U P A 1
H22C H -0.081680 0.140479 0.681517 0.059 Uiso 0.294(2) 1 calc R U P A 1
C17' C 0.1908(4) 0.21423(9) 0.6279(3) 0.0322(10) Uani 0.706(2) 1 d D U P A 2
H17B H 0.104358 0.225924 0.620098 0.039 Uiso 0.706(2) 1 calc R U P A 2
H17C H 0.257051 0.234168 0.651082 0.039 Uiso 0.706(2) 1 calc R U P A 2
C18' C 0.2107(3) 0.18344(8) 0.7277(3) 0.0272(7) Uani 0.706(2) 1 d D U P A 2
H18B H 0.299301 0.172899 0.739397 0.033 Uiso 0.706(2) 1 calc R U P A 2
H18C H 0.201753 0.194965 0.804255 0.033 Uiso 0.706(2) 1 calc R U P A 2
C19' C 0.3465(3) 0.19078(9) 0.5159(3) 0.0403(8) Uani 0.706(2) 1 d D U P A 2
H19D H 0.394108 0.214584 0.532130 0.060 Uiso 0.706(2) 1 calc R U P A 2
H19E H 0.357197 0.180542 0.439088 0.060 Uiso 0.706(2) 1 calc R U P A 2
H19F H 0.380492 0.172753 0.580050 0.060 Uiso 0.706(2) 1 calc R U P A 2
C20' C 0.1577(4) 0.22471(8) 0.4167(3) 0.0451(10) Uani 0.706(2) 1 d D U P A 2
H20D H 0.201990 0.248763 0.438742 0.068 Uiso 0.706(2) 1 calc R U P A 2
H20E H 0.063852 0.228304 0.405275 0.068 Uiso 0.706(2) 1 calc R U P A 2
H20F H 0.177443 0.215471 0.342005 0.068 Uiso 0.706(2) 1 calc R U P A 2
C21' C 0.1508(4) 0.12187(9) 0.7850(3) 0.0385(9) Uani 0.706(2) 1 d D U P A 2
H21D H 0.153096 0.132081 0.865016 0.058 Uiso 0.706(2) 1 calc R U P A 2
H21E H 0.236915 0.112369 0.781625 0.058 Uiso 0.706(2) 1 calc R U P A 2
H21F H 0.087768 0.101255 0.768238 0.058 Uiso 0.706(2) 1 calc R U P A 2
C22' C -0.0158(3) 0.16597(10) 0.6984(3) 0.0416(9) Uani 0.706(2) 1 d D U P A 2
H22D H -0.011296 0.179462 0.773908 0.062 Uiso 0.706(2) 1 calc R U P A 2
H22E H -0.075694 0.144667 0.693298 0.062 Uiso 0.706(2) 1 calc R U P A 2
H22F H -0.046780 0.183102 0.630909 0.062 Uiso 0.706(2) 1 calc R U P A 2
C23 C 0.0115(2) 0.00278(6) 0.23768(19) 0.0255(5) Uani 1 1 d . . . . .
C24 C 0.0204(2) -0.02670(6) 0.15116(18) 0.0237(5) Uani 1 1 d . . . . .
C25 C 0.1414(2) -0.04235(7) 0.1516(2) 0.0361(6) Uani 1 1 d . . . . .
H25A H 0.216077 -0.034268 0.208542 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1515(2) -0.07010(7) 0.0673(2) 0.0436(7) Uani 1 1 d . . . . .
H26A H 0.233816 -0.080762 0.066929 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0425(2) -0.08224(6) -0.0158(2) 0.0338(5) Uani 1 1 d . . . . .
H27A H 0.050367 -0.101210 -0.072407 0.041 Uiso 1 1 calc R U . . .
C28 C -0.0778(2) -0.06657(6) -0.0160(2) 0.0324(5) Uani 1 1 d . . . . .
H28A H -0.152317 -0.074957 -0.072578 0.039 Uiso 1 1 calc R U . . .
C29 C -0.0900(2) -0.03845(6) 0.0668(2) 0.0295(5) Uani 1 1 d . . . . .
H29A H -0.172079 -0.027466 0.065913 0.035 Uiso 1 1 calc R U . . .
C1S C 0.58890(14) 0.19452(4) 0.84661(13) 0.0448(7) Uani 1 1 d DG . . . .
C2S C 0.66849(18) 0.19429(5) 0.76489(18) 0.0700(9) Uani 1 1 d DG . . . .
H2SA H 0.716011 0.172250 0.755035 0.084 Uiso 1 1 calc R U . . .
C3S C 0.6785(2) 0.22630(6) 0.6976(2) 0.0929(12) Uani 1 1 d G . . . .
H3SA H 0.732932 0.226149 0.641720 0.111 Uiso 1 1 calc R U . . .
C4S C 0.6090(2) 0.25855(5) 0.71199(18) 0.0699(10) Uani 1 1 d G . . . .
H4SA H 0.615876 0.280431 0.665988 0.084 Uiso 1 1 calc R U . . .
C5S C 0.5294(2) 0.25878(4) 0.79372(18) 0.0588(8) Uani 1 1 d G . . . .
H5SA H 0.481898 0.280816 0.803570 0.071 Uiso 1 1 calc R U . . .
C6S C 0.51937(16) 0.22676(4) 0.86103(16) 0.0458(7) Uani 1 1 d DG . . . .
H6SA H 0.464976 0.226918 0.916886 0.055 Uiso 1 1 calc R U . . .
C7S C 0.5782(3) 0.15941(8) 0.9217(3) 0.0535(8) Uani 1 1 d D . . . .
H7SA H 0.570778 0.136975 0.870672 0.080 Uiso 1 1 calc R U . . .
H7SB H 0.501207 0.161466 0.955700 0.080 Uiso 1 1 calc R U . . .
H7SC H 0.655699 0.157322 0.986693 0.080 Uiso 1 1 calc R U . . .
C8S C 0.4875(3) 0.02060(7) -0.0207(2) 0.0304(10) Uani 0.5 1 d DG . P B -1
C9S C 0.5352(3) 0.00051(8) -0.1059(2) 0.0295(11) Uani 0.5 1 d DG . P B -1
H9SA H 0.545124 0.012562 -0.177494 0.035 Uiso 0.5 1 calc R U P B -1
C10S C 0.5685(3) -0.03721(8) -0.0864(3) 0.0418(12) Uani 0.5 1 d G . P B -1
H10A H 0.601176 -0.050942 -0.144578 0.050 Uiso 0.5 1 calc R U P B -1
C11S C 0.5541(4) -0.05484(7) 0.0184(4) 0.0588(17) Uani 0.5 1 d G . P B -1
H11D H 0.576815 -0.080623 0.031748 0.071 Uiso 0.5 1 calc R U P B -1
C12S C 0.5063(4) -0.03475(9) 0.1036(3) 0.0624(15) Uani 0.5 1 d G . P B -1
H12D H 0.496402 -0.046800 0.175159 0.075 Uiso 0.5 1 calc R U P B -1
C13S C 0.4730(3) 0.00297(9) 0.0840(2) 0.0490(15) Uani 0.5 1 d DG . P B -1
H13D H 0.440350 0.016705 0.142245 0.059 Uiso 0.5 1 calc R U P B -1
C14S C 0.4522(6) 0.06228(12) -0.0422(5) 0.0467(15) Uani 0.5 1 d D . P B -1
H14D H 0.410212 0.066123 -0.126690 0.070 Uiso 0.5 1 calc R U P B -1
H14E H 0.531112 0.077597 -0.021765 0.070 Uiso 0.5 1 calc R U P B -1
H14F H 0.392729 0.069778 0.008265 0.070 Uiso 0.5 1 calc R U P B -1


_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 N1 1.7202(17) . ?
Si1 C13 1.898(2) . ?
Si1 C12 1.900(2) . ?
Si1 C11 1.908(2) . ?
Si1 Li1 2.904(3) . ?
Si2 N2 1.7228(17) . ?
Si2 C15 1.889(2) . ?
Si2 C16 1.901(2) . ?
Si2 C14 1.908(2) . ?
Si2 Li1 2.953(3) . ?
Li1 N1 1.942(4) . ?
Li1 N2 1.947(4) . ?
Li1 N3 2.022(4) . ?
Li1 Li2 2.657(5) . ?
Li1 C9 2.720(4) . ?
Li1 C1 2.756(4) . ?
Li2 N1 2.081(4) . ?
Li2 N2 2.092(4) . ?
Li2 N4 2.203(4) . ?
Li2 N5 2.206(4) . ?
Li2 C1 2.620(4) . ?
Li2 C9 2.669(4) . ?
N1 C1 1.403(3) . ?
N2 C9 1.404(2) . ?
N3 C23 1.158(3) . ?
N4 C19 1.422(7) . ?
N4 C20' 1.431(3) . ?
N4 C17' 1.493(3) . ?
N4 C17 1.495(6) . ?
N4 C19' 1.547(4) . ?
N4 C20 1.569(7) . ?
N5 C21 1.439(6) . ?
N5 C22' 1.452(4) . ?
N5 C21' 1.490(3) . ?
N5 C18 1.494(5) . ?
N5 C18' 1.513(3) . ?
N5 C22 1.522(6) . ?
C1 C2 1.411(3) . ?
C1 C10 1.476(3) . ?
C2 C3 1.413(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.365(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.429(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.425(3) . ?
C5 C10 1.462(3) . ?
C6 C7 1.373(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.415(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.414(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.481(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 C18 1.555(8) . ?
C17 H17A 0.9900 . ?
C17 H17D 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18D 0.9900 . ?
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 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17' C18' 1.560(4) . ?
C17' H17B 0.9900 . ?
C17' H17C 0.9900 . ?
C18' H18B 0.9900 . ?
C18' H18C 0.9900 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 C24 1.458(3) . ?
C24 C25 1.394(3) . ?
C24 C29 1.403(3) . ?
C25 C26 1.399(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.402(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.532(3) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.532(4) . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10A 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11D 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12D 0.9500 . ?
C13S H13D 0.9500 . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 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
N1 Si1 C13 112.32(10) . . ?
N1 Si1 C12 115.99(9) . . ?
C13 Si1 C12 108.79(10) . . ?
N1 Si1 C11 105.31(9) . . ?
C13 Si1 C11 105.93(11) . . ?
C12 Si1 C11 107.88(10) . . ?
N1 Si1 Li1 40.29(9) . . ?
C13 Si1 Li1 99.38(10) . . ?
C12 Si1 Li1 150.03(10) . . ?
C11 Si1 Li1 72.77(10) . . ?
N2 Si2 C15 114.65(10) . . ?
N2 Si2 C16 106.06(9) . . ?
C15 Si2 C16 107.25(10) . . ?
N2 Si2 C14 113.22(9) . . ?
C15 Si2 C14 108.80(10) . . ?
C16 Si2 C14 106.32(10) . . ?
N2 Si2 Li1 39.08(9) . . ?
C15 Si2 Li1 146.94(10) . . ?
C16 Si2 Li1 73.92(10) . . ?
C14 Si2 Li1 102.15(10) . . ?
N1 Li1 N2 92.78(16) . . ?
N1 Li1 N3 131.10(19) . . ?
N2 Li1 N3 122.45(19) . . ?
N1 Li1 Li2 50.95(12) . . ?
N2 Li1 Li2 51.27(12) . . ?
N3 Li1 Li2 173.0(2) . . ?
N1 Li1 C9 79.75(13) . . ?
N2 Li1 C9 29.51(8) . . ?
N3 Li1 C9 113.59(17) . . ?
Li2 Li1 C9 59.49(11) . . ?
N1 Li1 C1 28.61(8) . . ?
N2 Li1 C1 79.10(13) . . ?
N3 Li1 C1 120.15(17) . . ?
Li2 Li1 C1 57.86(11) . . ?
C9 Li1 C1 56.98(9) . . ?
N1 Li1 Si1 34.95(8) . . ?
N2 Li1 Si1 125.98(15) . . ?
N3 Li1 Si1 107.96(14) . . ?
Li2 Li1 Si1 77.02(12) . . ?
C9 Li1 Si1 114.18(12) . . ?
C1 Li1 Si1 58.46(8) . . ?
N1 Li1 Si2 124.38(15) . . ?
N2 Li1 Si2 33.91(8) . . ?
N3 Li1 Si2 100.32(14) . . ?
Li2 Li1 Si2 75.51(11) . . ?
C9 Li1 Si2 58.43(8) . . ?
C1 Li1 Si2 112.85(12) . . ?
Si1 Li1 Si2 150.74(13) . . ?
N1 Li2 N2 84.85(14) . . ?
N1 Li2 N4 123.55(17) . . ?
N2 Li2 N4 115.26(18) . . ?
N1 Li2 N5 123.25(19) . . ?
N2 Li2 N5 130.11(18) . . ?
N4 Li2 N5 84.56(13) . . ?
N1 Li2 C1 32.22(8) . . ?
N2 Li2 C1 80.08(12) . . ?
N4 Li2 C1 96.60(14) . . ?
N5 Li2 C1 145.94(18) . . ?
N1 Li2 Li1 46.44(11) . . ?
N2 Li2 Li1 46.54(11) . . ?
N4 Li2 Li1 152.44(19) . . ?
N5 Li2 Li1 122.85(17) . . ?
C1 Li2 Li1 62.95(12) . . ?
N1 Li2 C9 78.78(12) . . ?
N2 Li2 C9 31.45(8) . . ?
N4 Li2 C9 92.76(14) . . ?
N5 Li2 C9 154.86(17) . . ?
C1 Li2 C9 59.19(10) . . ?
Li1 Li2 C9 61.42(12) . . ?
C1 N1 Si1 124.37(13) . . ?
C1 N1 Li1 109.88(17) . . ?
Si1 N1 Li1 104.77(13) . . ?
C1 N1 Li2 95.55(15) . . ?
Si1 N1 Li2 131.46(14) . . ?
Li1 N1 Li2 82.61(15) . . ?
C9 N2 Si2 124.90(13) . . ?
C9 N2 Li1 107.41(16) . . ?
Si2 N2 Li1 107.02(13) . . ?
C9 N2 Li2 97.53(15) . . ?
Si2 N2 Li2 128.72(13) . . ?
Li1 N2 Li2 82.19(15) . . ?
C23 N3 Li1 161.0(2) . . ?
C20' N4 C17' 109.8(2) . . ?
C19 N4 C17 124.4(5) . . ?
C20' N4 C19' 106.9(2) . . ?
C17' N4 C19' 107.2(2) . . ?
C19 N4 C20 106.0(5) . . ?
C17 N4 C20 100.0(6) . . ?
C19 N4 Li2 121.2(5) . . ?
C20' N4 Li2 122.2(2) . . ?
C17' N4 Li2 105.76(19) . . ?
C17 N4 Li2 102.3(3) . . ?
C19' N4 Li2 104.15(18) . . ?
C20 N4 Li2 97.9(5) . . ?
C22' N5 C21' 109.3(2) . . ?
C21 N5 C18 117.7(5) . . ?
C22' N5 C18' 109.7(2) . . ?
C21' N5 C18' 106.5(2) . . ?
C21 N5 C22 107.8(4) . . ?
C18 N5 C22 104.6(4) . . ?
C21 N5 Li2 109.9(4) . . ?
C22' N5 Li2 108.7(2) . . ?
C21' N5 Li2 119.44(18) . . ?
C18 N5 Li2 100.0(3) . . ?
C18' N5 Li2 102.69(17) . . ?
C22 N5 Li2 117.0(3) . . ?
N1 C1 C2 121.35(18) . . ?
N1 C1 C10 121.87(17) . . ?
C2 C1 C10 116.77(18) . . ?
N1 C1 Li2 52.24(12) . . ?
C2 C1 Li2 138.76(17) . . ?
C10 C1 Li2 83.33(14) . . ?
N1 C1 Li1 41.51(11) . . ?
C2 C1 Li1 149.15(16) . . ?
C10 C1 Li1 86.25(13) . . ?
Li2 C1 Li1 59.19(11) . . ?
C1 C2 C3 124.0(2) . . ?
C1 C2 H2A 118.0 . . ?
C3 C2 H2A 118.0 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 120.25(19) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 118.05(18) . . ?
C6 C5 C10 120.95(18) . . ?
C4 C5 C10 120.99(19) . . ?
C7 C6 C5 120.25(19) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C7 123.84(19) . . ?
C9 C8 H8A 118.1 . . ?
C7 C8 H8A 118.1 . . ?
N2 C9 C8 121.11(17) . . ?
N2 C9 C10 122.22(17) . . ?
C8 C9 C10 116.65(17) . . ?
N2 C9 Li2 51.02(12) . . ?
C8 C9 Li2 142.89(16) . . ?
C10 C9 Li2 81.48(13) . . ?
N2 C9 Li1 43.07(11) . . ?
C8 C9 Li1 146.05(16) . . ?
C10 C9 Li1 87.50(13) . . ?
Li2 C9 Li1 59.09(11) . . ?
C5 C10 C1 117.80(17) . . ?
C5 C10 C9 118.08(17) . . ?
C1 C10 C9 124.12(17) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 116.0(6) . . ?
N4 C17 H17A 108.3 . . ?
C18 C17 H17A 108.3 . . ?
N4 C17 H17D 108.3 . . ?
C18 C17 H17D 108.3 . . ?
H17A C17 H17D 107.4 . . ?
N5 C18 C17 105.6(6) . . ?
N5 C18 H18A 110.6 . . ?
C17 C18 H18A 110.6 . . ?
N5 C18 H18D 110.6 . . ?
C17 C18 H18D 110.6 . . ?
H18A C18 H18D 108.7 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C17' C18' 111.2(2) . . ?
N4 C17' H17B 109.4 . . ?
C18' C17' H17B 109.4 . . ?
N4 C17' H17C 109.4 . . ?
C18' C17' H17C 109.4 . . ?
H17B C17' H17C 108.0 . . ?
N5 C18' C17' 110.7(2) . . ?
N5 C18' H18B 109.5 . . ?
C17' C18' H18B 109.5 . . ?
N5 C18' H18C 109.5 . . ?
C17' C18' H18C 109.5 . . ?
H18B C18' H18C 108.1 . . ?
N4 C19' H19D 109.5 . . ?
N4 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
N4 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
N4 C20' H20D 109.5 . . ?
N4 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
N4 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
N5 C21' H21D 109.5 . . ?
N5 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
N5 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
N5 C22' H22D 109.5 . . ?
N5 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
N5 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
N3 C23 C24 178.0(2) . . ?
C25 C24 C29 120.5(2) . . ?
C25 C24 C23 118.78(19) . . ?
C29 C24 C23 120.7(2) . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C27 C28 C29 120.4(2) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C28 C29 C24 119.3(2) . . ?
C28 C29 H29A 120.4 . . ?
C24 C29 H29A 120.4 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 120.23(14) . . ?
C6S C1S C7S 119.77(14) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 119.8(2) . . ?
C13S C8S C14S 120.2(2) . . ?
C8S C9S C10S 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10A 120.0 . . ?
C9S C10S H10A 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11D 120.0 . . ?
C12S C11S H11D 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12D 120.0 . . ?
C11S C12S H12D 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C12S C13S H13D 120.0 . . ?
C8S C13S H13D 120.0 . . ?
C8S C14S H14D 109.5 . . ?
C8S C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
C8S C14S H14F 109.5 . . ?
H14D C14S H14F 109.5 . . ?
H14E C14S H14F 109.5 . . ?

_refine_diff_density_max         0.805
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_3Y
_audit_block_doi                 10.5517/ccdc.csd.cc1pspnt
_database_code_depnum_ccdc_archive 'CCDC 1572867'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03809G 2017
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H59 Cl N6 Si4 Y, C16 H32 Li O4'
_chemical_formula_sum            'C62 H91 Cl Li N6 O4 Si4 Y'
_chemical_formula_weight         1228.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4602(5)
_cell_length_b                   14.5208(5)
_cell_length_c                   17.8410(7)
_cell_angle_alpha                82.8080(10)
_cell_angle_beta                 78.5910(10)
_cell_angle_gamma                86.2320(10)
_cell_volume                     3388.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4676
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.03

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.017
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.8263
_exptl_absorpt_correction_T_min  0.7215
_exptl_absorpt_process_details   
;
SADABS 2016/2: L. Krause et al., J. Appl. Cryst., 2015, 48, 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31883
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14832
_reflns_number_gt                10121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+0.4800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14832
_refine_ls_number_parameters     774
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.23865(2) 0.32344(2) 0.27744(2) 0.01901(5) Uani 1 1 d . . . . .
Cl1 Cl 0.13337(5) 0.19028(4) 0.36069(4) 0.03638(17) Uani 1 1 d . . . . .
Si1 Si 0.20815(5) 0.23258(4) 0.08952(4) 0.02373(15) Uani 1 1 d . . . . .
Si2 Si 0.01358(5) 0.45358(5) 0.31274(4) 0.02704(16) Uani 1 1 d . . . . .
Si3 Si 0.35603(5) 0.38920(4) 0.44078(4) 0.02484(16) Uani 1 1 d . . . . .
Si4 Si 0.36195(5) -0.01077(5) 0.37990(4) 0.02630(16) Uani 1 1 d . . . . .
N1 N 0.24195(14) 0.31072(12) 0.14437(10) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.30573(13) 0.43490(12) 0.17890(10) 0.0190(4) Uani 1 1 d . . . . .
N3 N 0.14333(14) 0.45851(12) 0.29575(11) 0.0227(5) Uani 1 1 d . . . . .
N4 N 0.36054(14) 0.34532(12) 0.35376(10) 0.0203(4) Uani 1 1 d . . . . .
N5 N 0.40934(13) 0.25449(12) 0.25767(10) 0.0187(4) Uani 1 1 d . . . . .
N6 N 0.39863(15) 0.06722(13) 0.29985(11) 0.0260(5) Uani 1 1 d . . . . .
H6N H 0.3903(15) 0.1152(14) 0.3047(12) 0.011(6) Uiso 1 1 d . . . . .
C1 C 0.27010(16) 0.39876(15) 0.12568(13) 0.0201(5) Uani 1 1 d . . . . .
C2 C 0.25252(18) 0.45512(16) 0.05220(13) 0.0240(5) Uani 1 1 d . . . . .
C3 C 0.3208(2) 0.45059(17) -0.01626(14) 0.0335(7) Uani 1 1 d . . . . .
H3A H 0.381432 0.413054 -0.017030 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3015(3) 0.5005(2) -0.08415(16) 0.0502(9) Uani 1 1 d . . . . .
H4A H 0.348545 0.496598 -0.131087 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2143(3) 0.5555(2) -0.08298(17) 0.0595(9) Uani 1 1 d . . . . .
H5A H 0.200656 0.589347 -0.129207 0.071 Uiso 1 1 calc R U . . .
C6 C 0.1466(3) 0.5614(2) -0.01451(19) 0.0574(9) Uani 1 1 d . . . . .
H6A H 0.086407 0.599602 -0.013928 0.069 Uiso 1 1 calc R U . . .
C7 C 0.1653(2) 0.51214(18) 0.05344(16) 0.0385(7) Uani 1 1 d . . . . .
H7A H 0.118903 0.517376 0.100466 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1673(2) 0.12742(18) 0.15694(16) 0.0465(8) Uani 1 1 d . . . . .
H8A H 0.148735 0.080142 0.128110 0.070 Uiso 1 1 calc R U . . .
H8B H 0.108631 0.144032 0.195656 0.070 Uiso 1 1 calc R U . . .
H8C H 0.223152 0.102759 0.182516 0.070 Uiso 1 1 calc R U . . .
C9 C 0.31671(19) 0.19608(19) 0.01549(15) 0.0355(7) Uani 1 1 d . . . . .
H9A H 0.296916 0.144937 -0.008697 0.053 Uiso 1 1 calc R U . . .
H9B H 0.374636 0.175388 0.039995 0.053 Uiso 1 1 calc R U . . .
H9C H 0.335690 0.248695 -0.023758 0.053 Uiso 1 1 calc R U . . .
C10 C 0.10116(19) 0.27660(19) 0.03977(15) 0.0370(7) Uani 1 1 d . . . . .
H10A H 0.079642 0.226343 0.015504 0.056 Uiso 1 1 calc R U . . .
H10B H 0.123841 0.328075 0.000322 0.056 Uiso 1 1 calc R U . . .
H10C H 0.044045 0.298412 0.077468 0.056 Uiso 1 1 calc R U . . .
C11 C 0.32779(17) 0.52755(15) 0.17976(12) 0.0206(5) Uani 1 1 d . . . . .
C12 C 0.40367(17) 0.56888(16) 0.12488(13) 0.0239(6) Uani 1 1 d . . . . .
H12C H 0.433227 0.537998 0.081405 0.029 Uiso 1 1 calc R U . . .
C13 C 0.43799(18) 0.65617(16) 0.13230(14) 0.0278(6) Uani 1 1 d . . . . .
H13C H 0.488412 0.684928 0.092990 0.033 Uiso 1 1 calc R U . . .
C14 C 0.39896(19) 0.69939(16) 0.19579(14) 0.0292(6) Uani 1 1 d . . . . .
H14C H 0.425978 0.756119 0.202116 0.035 Uiso 1 1 calc R U . . .
C15 C 0.31826(18) 0.66094(16) 0.25292(14) 0.0269(6) Uani 1 1 d . . . . .
C16 C 0.2756(2) 0.71011(16) 0.31598(14) 0.0324(6) Uani 1 1 d . . . . .
H16B H 0.303698 0.766588 0.321697 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1950(2) 0.67712(17) 0.36834(15) 0.0348(7) Uani 1 1 d . . . . .
H17A H 0.166914 0.710520 0.410648 0.042 Uiso 1 1 calc R U . . .
C18 C 0.15291(19) 0.59444(16) 0.36050(14) 0.0289(6) Uani 1 1 d . . . . .
H18A H 0.095616 0.573894 0.397702 0.035 Uiso 1 1 calc R U . . .
C19 C 0.19046(17) 0.54019(15) 0.30090(13) 0.0233(6) Uani 1 1 d . . . . .
C20 C 0.27837(17) 0.57425(15) 0.24485(13) 0.0218(5) Uani 1 1 d . . . . .
C21 C -0.0498(2) 0.5664(2) 0.28088(18) 0.0503(9) Uani 1 1 d . . . . .
H21A H -0.123049 0.558982 0.288475 0.075 Uiso 1 1 calc R U . . .
H21B H -0.022864 0.584770 0.226253 0.075 Uiso 1 1 calc R U . . .
H21C H -0.036512 0.614367 0.311258 0.075 Uiso 1 1 calc R U . . .
C22 C -0.04664(19) 0.41597(19) 0.41500(14) 0.0350(7) Uani 1 1 d . . . . .
H22A H -0.120191 0.413980 0.419229 0.052 Uiso 1 1 calc R U . . .
H22B H -0.032014 0.460204 0.448214 0.052 Uiso 1 1 calc R U . . .
H22C H -0.019217 0.354060 0.431072 0.052 Uiso 1 1 calc R U . . .
C23 C -0.0172(2) 0.3664(2) 0.25220(15) 0.0378(7) Uani 1 1 d . . . . .
H23A H -0.090706 0.367690 0.254836 0.057 Uiso 1 1 calc R U . . .
H23B H 0.005987 0.304124 0.271522 0.057 Uiso 1 1 calc R U . . .
H23C H 0.017014 0.381758 0.198668 0.057 Uiso 1 1 calc R U . . .
C24 C 0.43553(17) 0.30281(15) 0.30884(13) 0.0209(5) Uani 1 1 d . . . . .
C25 C 0.54305(17) 0.29998(17) 0.32129(13) 0.0250(6) Uani 1 1 d . . . . .
C26 C 0.58885(18) 0.21447(18) 0.34248(14) 0.0306(6) Uani 1 1 d . . . . .
H26A H 0.555901 0.158880 0.341458 0.037 Uiso 1 1 calc R U . . .
C27 C 0.68190(19) 0.2097(2) 0.36502(16) 0.0385(7) Uani 1 1 d . . . . .
H27A H 0.711575 0.151135 0.380979 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7315(2) 0.2902(2) 0.36423(17) 0.0478(8) Uani 1 1 d . . . . .
H28A H 0.794733 0.287173 0.380641 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6894(2) 0.3752(2) 0.33964(17) 0.0452(8) Uani 1 1 d . . . . .
H29A H 0.725418 0.430037 0.336616 0.054 Uiso 1 1 calc R U . . .
C30 C 0.59403(19) 0.38081(18) 0.31918(15) 0.0329(6) Uani 1 1 d . . . . .
H30A H 0.564174 0.439518 0.303916 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3975(2) 0.51119(17) 0.42925(15) 0.0366(7) Uani 1 1 d . . . . .
H31A H 0.373811 0.538347 0.477573 0.055 Uiso 1 1 calc R U . . .
H31B H 0.368731 0.547818 0.388059 0.055 Uiso 1 1 calc R U . . .
H31C H 0.471700 0.511436 0.416053 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2193(2) 0.38587(18) 0.48829(14) 0.0340(7) Uani 1 1 d . . . . .
H32A H 0.210163 0.409938 0.538242 0.051 Uiso 1 1 calc R U . . .
H32B H 0.197768 0.321660 0.495931 0.051 Uiso 1 1 calc R U . . .
H32C H 0.178365 0.424282 0.455608 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4325(2) 0.31474(17) 0.50392(14) 0.0325(6) Uani 1 1 d . . . . .
H33A H 0.421048 0.337301 0.554584 0.049 Uiso 1 1 calc R U . . .
H33B H 0.504681 0.317582 0.480472 0.049 Uiso 1 1 calc R U . . .
H33C H 0.411861 0.250361 0.509759 0.049 Uiso 1 1 calc R U . . .
C34 C 0.47816(16) 0.23049(15) 0.19099(13) 0.0206(5) Uani 1 1 d . . . . .
C35 C 0.52733(17) 0.29971(16) 0.14012(13) 0.0250(6) Uani 1 1 d . . . . .
H35A H 0.522306 0.361184 0.153923 0.030 Uiso 1 1 calc R U . . .
C36 C 0.58482(18) 0.28177(17) 0.06823(14) 0.0294(6) Uani 1 1 d . . . . .
H36A H 0.618986 0.330534 0.034442 0.035 Uiso 1 1 calc R U . . .
C37 C 0.59144(17) 0.19364(17) 0.04699(14) 0.0279(6) Uani 1 1 d . . . . .
H37A H 0.627829 0.182423 -0.002568 0.033 Uiso 1 1 calc R U . . .
C38 C 0.54469(17) 0.11893(16) 0.09801(13) 0.0235(5) Uani 1 1 d . . . . .
C39 C 0.55353(18) 0.02846(17) 0.07571(14) 0.0299(6) Uani 1 1 d . . . . .
H39A H 0.592315 0.017395 0.026836 0.036 Uiso 1 1 calc R U . . .
C40 C 0.50719(19) -0.04290(18) 0.12337(14) 0.0329(6) Uani 1 1 d . . . . .
H40A H 0.510913 -0.102827 0.106610 0.040 Uiso 1 1 calc R U . . .
C41 C 0.45371(19) -0.02879(17) 0.19736(15) 0.0307(6) Uani 1 1 d . . . . .
H41A H 0.422250 -0.079823 0.229956 0.037 Uiso 1 1 calc R U . . .
C42 C 0.44560(17) 0.05747(15) 0.22410(13) 0.0222(5) Uani 1 1 d . . . . .
C43 C 0.48824(17) 0.13649(15) 0.17258(13) 0.0220(5) Uani 1 1 d . . . . .
C44 C 0.23749(19) -0.05857(17) 0.37948(16) 0.0367(7) Uani 1 1 d . . . . .
H44A H 0.223667 -0.109887 0.420831 0.055 Uiso 1 1 calc R U . . .
H44B H 0.239102 -0.081371 0.329811 0.055 Uiso 1 1 calc R U . . .
H44C H 0.184019 -0.009675 0.387589 0.055 Uiso 1 1 calc R U . . .
C45 C 0.4609(2) -0.10529(19) 0.38793(17) 0.0442(8) Uani 1 1 d . . . . .
H45A H 0.447196 -0.139284 0.439668 0.066 Uiso 1 1 calc R U . . .
H45B H 0.527727 -0.078357 0.378641 0.066 Uiso 1 1 calc R U . . .
H45C H 0.459891 -0.147981 0.349698 0.066 Uiso 1 1 calc R U . . .
C46 C 0.3490(2) 0.05845(18) 0.46261(14) 0.0371(7) Uani 1 1 d . . . . .
H46A H 0.323485 0.019308 0.510563 0.056 Uiso 1 1 calc R U . . .
H46B H 0.301257 0.111470 0.456112 0.056 Uiso 1 1 calc R U . . .
H46C H 0.415274 0.081025 0.464700 0.056 Uiso 1 1 calc R U . . .
Li1 Li 0.1138(3) 0.1241(3) 0.7719(3) 0.0420(12) Uani 1 1 d D . . . .
O1S O -0.01970(13) 0.16055(13) 0.82161(11) 0.0407(5) Uani 1 1 d . . . . .
C1S C -0.1102(2) 0.1336(2) 0.79841(17) 0.0414(7) Uani 1 1 d . . . . .
H1SA H -0.105055 0.066998 0.790580 0.050 Uiso 1 1 calc R U . . .
H1SB H -0.120962 0.171088 0.750166 0.050 Uiso 1 1 calc R U . . .
C2S C -0.1948(2) 0.15225(19) 0.86427(17) 0.0400(7) Uani 1 1 d . . . . .
H2SA H -0.199875 0.100325 0.906287 0.048 Uiso 1 1 calc R U . . .
H2SB H -0.260681 0.162526 0.847182 0.048 Uiso 1 1 calc R U . . .
C3S C -0.1628(2) 0.23998(18) 0.88952(17) 0.0393(7) Uani 1 1 d . . . . .
H3SA H -0.194662 0.247216 0.943550 0.047 Uiso 1 1 calc R U . . .
H3SB H -0.179154 0.296030 0.855752 0.047 Uiso 1 1 calc R U . . .
C4S C -0.0487(2) 0.2205(2) 0.88044(17) 0.0512(9) Uani 1 1 d . . . . .
H4SA H -0.012515 0.279217 0.865813 0.061 Uiso 1 1 calc R U . . .
H4SB H -0.031611 0.190320 0.929471 0.061 Uiso 1 1 calc R U . . .
O2S O 0.2042(3) 0.2225(3) 0.7625(2) 0.0332(15) Uani 0.354(4) 1 d D . P A 1
C5S C 0.2751(4) 0.2623(4) 0.6964(3) 0.0244(17) Uani 0.354(4) 1 d D . P A 1
H5SA H 0.236908 0.299227 0.660084 0.029 Uiso 0.354(4) 1 calc R U P A 1
H5SB H 0.313693 0.211520 0.669645 0.029 Uiso 0.354(4) 1 calc R U P A 1
C6S C 0.3478(5) 0.3231(4) 0.7182(3) 0.0352(19) Uani 0.354(4) 1 d D . P A 1
H6SA H 0.418070 0.296199 0.709989 0.042 Uiso 0.354(4) 1 calc R U P A 1
H6SB H 0.346335 0.386770 0.690950 0.042 Uiso 0.354(4) 1 calc R U P A 1
C7S C 0.3011(5) 0.3198(4) 0.8004(3) 0.0439(19) Uani 0.354(4) 1 d D . P A 1
H7SA H 0.244241 0.366574 0.808363 0.053 Uiso 0.354(4) 1 calc R U P A 1
H7SB H 0.351610 0.331758 0.831074 0.053 Uiso 0.354(4) 1 calc R U P A 1
C8S C 0.2635(5) 0.2233(4) 0.8227(4) 0.050(2) Uani 0.354(4) 1 d D . P A 1
H8SA H 0.319619 0.175451 0.819132 0.060 Uiso 0.354(4) 1 calc R U P A 1
H8SB H 0.220795 0.215906 0.874911 0.060 Uiso 0.354(4) 1 calc R U P A 1
O2S* O 0.2118(2) 0.2162(3) 0.75967(16) 0.0595(12) Uani 0.646(4) 1 d D . P A 2
C5S* C 0.2854(3) 0.2465(3) 0.6927(2) 0.0464(14) Uani 0.646(4) 1 d D . P A 2
H5SC H 0.252964 0.284596 0.653337 0.056 Uiso 0.646(4) 1 calc R U P A 2
H5SD H 0.323960 0.193190 0.669675 0.056 Uiso 0.646(4) 1 calc R U P A 2
C6S* C 0.3519(4) 0.3033(4) 0.7253(2) 0.0741(18) Uani 0.646(4) 1 d D U P A 2
H6SC H 0.423874 0.292393 0.701205 0.089 Uiso 0.646(4) 1 calc R U P A 2
H6SD H 0.333852 0.370262 0.714788 0.089 Uiso 0.646(4) 1 calc R U P A 2
C7S* C 0.3374(3) 0.2761(4) 0.8087(2) 0.0567(15) Uani 0.646(4) 1 d D . P A 2
H7SC H 0.353807 0.326706 0.836035 0.068 Uiso 0.646(4) 1 calc R U P A 2
H7SD H 0.378576 0.219329 0.821197 0.068 Uiso 0.646(4) 1 calc R U P A 2
C8S* C 0.2260(3) 0.2587(4) 0.8270(2) 0.0478(13) Uani 0.646(4) 1 d D . P A 2
H8SC H 0.208158 0.215982 0.874901 0.057 Uiso 0.646(4) 1 calc R U P A 2
H8SD H 0.184832 0.317470 0.832150 0.057 Uiso 0.646(4) 1 calc R U P A 2
O3S O 0.16231(14) 0.01499(14) 0.82943(11) 0.0452(5) Uani 1 1 d . . . . .
C9S C 0.2517(2) -0.0388(2) 0.79745(17) 0.0453(8) Uani 1 1 d . . . . .
H9SA H 0.311559 -0.022757 0.817003 0.054 Uiso 1 1 calc R U . . .
H9SB H 0.266215 -0.027020 0.740557 0.054 Uiso 1 1 calc R U . . .
C10S C 0.2267(2) -0.1390(2) 0.82353(17) 0.0476(8) Uani 1 1 d . . . . .
H10D H 0.288752 -0.178593 0.826959 0.057 Uiso 1 1 calc R U . . .
H10E H 0.189003 -0.163619 0.788577 0.057 Uiso 1 1 calc R U . . .
C11S C 0.1608(2) -0.1323(2) 0.90269(18) 0.0550(9) Uani 1 1 d . . . . .
H11A H 0.113340 -0.183666 0.916997 0.066 Uiso 1 1 calc R U . . .
H11B H 0.202838 -0.133696 0.942528 0.066 Uiso 1 1 calc R U . . .
C12S C 0.1049(3) -0.0409(3) 0.8931(2) 0.0784(13) Uani 1 1 d . . . . .
H12A H 0.036583 -0.049749 0.883106 0.094 Uiso 1 1 calc R U . . .
H12B H 0.096921 -0.010030 0.940532 0.094 Uiso 1 1 calc R U . . .
O4S O 0.10842(15) 0.08769(14) 0.67451(11) 0.0476(5) Uani 1 1 d . . . . .
C13S C 0.0759(3) -0.0006(2) 0.66038(18) 0.0556(9) Uani 1 1 d . . . . .
H13A H 0.011863 -0.017426 0.696080 0.067 Uiso 1 1 calc R U . . .
H13B H 0.128251 -0.050328 0.667470 0.067 Uiso 1 1 calc R U . . .
C14S C 0.0606(2) 0.0125(2) 0.57880(17) 0.0602(9) Uani 1 1 d . . . . .
H14A H 0.005795 -0.026184 0.571989 0.072 Uiso 1 1 calc R U . . .
H14B H 0.123721 -0.002921 0.542791 0.072 Uiso 1 1 calc R U . . .
C15S C 0.0313(3) 0.1148(2) 0.56714(18) 0.0672(10) Uani 1 1 d . . . . .
H15A H 0.044722 0.139099 0.511879 0.081 Uiso 1 1 calc R U . . .
H15C H -0.041219 0.126943 0.589140 0.081 Uiso 1 1 calc R U . . .
C16S C 0.0982(2) 0.1562(2) 0.60966(16) 0.0447(8) Uani 1 1 d . . . . .
H16C H 0.165224 0.168505 0.576437 0.054 Uiso 1 1 calc R U . . .
H16A H 0.067363 0.215265 0.627606 0.054 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
Y1 N3 2.2943(18) . ?
Y1 N2 2.3189(17) . ?
Y1 N4 2.3890(19) . ?
Y1 N1 2.3957(19) . ?
Y1 N5 2.4229(18) . ?
Y1 Cl1 2.6002(6) . ?
Y1 C1 2.752(2) . ?
Y1 C24 2.805(2) . ?
Si1 N1 1.724(2) . ?
Si1 C8 1.863(3) . ?
Si1 C9 1.863(2) . ?
Si1 C10 1.874(3) . ?
Si2 N3 1.717(2) . ?
Si2 C21 1.873(3) . ?
Si2 C22 1.873(3) . ?
Si2 C23 1.879(3) . ?
Si3 N4 1.7394(19) . ?
Si3 C31 1.867(3) . ?
Si3 C32 1.868(3) . ?
Si3 C33 1.872(3) . ?
Si4 N6 1.719(2) . ?
Si4 C44 1.857(3) . ?
Si4 C45 1.861(3) . ?
Si4 C46 1.861(3) . ?
N1 C1 1.340(3) . ?
N2 C1 1.321(3) . ?
N2 C11 1.399(3) . ?
N3 C19 1.402(3) . ?
N4 C24 1.328(3) . ?
N5 C24 1.330(3) . ?
N5 C34 1.421(3) . ?
N6 C42 1.394(3) . ?
N6 H6N 0.71(2) . ?
C1 C2 1.508(3) . ?
C2 C3 1.381(3) . ?
C2 C7 1.389(3) . ?
C3 C4 1.393(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.388(4) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.378(3) . ?
C11 C20 1.443(3) . ?
C12 C13 1.407(3) . ?
C12 H12C 0.9500 . ?
C13 C14 1.361(3) . ?
C13 H13C 0.9500 . ?
C14 C15 1.425(3) . ?
C14 H14C 0.9500 . ?
C15 C16 1.413(3) . ?
C15 C20 1.435(3) . ?
C16 C17 1.355(3) . ?
C16 H16B 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.459(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 C25 1.504(3) . ?
C25 C30 1.391(3) . ?
C25 C26 1.392(3) . ?
C26 C27 1.384(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.397(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.376(3) . ?
C34 C43 1.435(3) . ?
C35 C36 1.406(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.372(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.420(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.411(3) . ?
C38 C43 1.439(3) . ?
C39 C40 1.357(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.406(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.385(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.451(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Li1 O4S 1.895(5) . ?
Li1 O2S* 1.903(6) . ?
Li1 O2S 1.908(7) . ?
Li1 O1S 1.913(5) . ?
Li1 O3S 1.926(5) . ?
O1S C4S 1.426(3) . ?
O1S C1S 1.453(3) . ?
C1S C2S 1.504(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.518(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.524(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.445(5) . ?
O2S C8S 1.461(6) . ?
C5S C6S 1.496(6) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.473(6) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.501(6) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O2S* C5S* 1.436(4) . ?
O2S* C8S* 1.467(4) . ?
C5S* C6S* 1.500(5) . ?
C5S* H5SC 0.9900 . ?
C5S* H5SD 0.9900 . ?
C6S* C7S* 1.467(5) . ?
C6S* H6SC 0.9900 . ?
C6S* H6SD 0.9900 . ?
C7S* C8S* 1.502(5) . ?
C7S* H7SC 0.9900 . ?
C7S* H7SD 0.9900 . ?
C8S* H8SC 0.9900 . ?
C8S* H8SD 0.9900 . ?
O3S C12S 1.432(4) . ?
O3S C9S 1.449(3) . ?
C9S C10S 1.510(4) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.523(4) . ?
C10S H10D 0.9900 . ?
C10S H10E 0.9900 . ?
C11S C12S 1.490(5) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
O4S C13S 1.448(4) . ?
O4S C16S 1.450(3) . ?
C13S C14S 1.497(4) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S C15S 1.512(5) . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C15S C16S 1.485(4) . ?
C15S H15A 0.9900 . ?
C15S H15C 0.9900 . ?
C16S H16C 0.9900 . ?
C16S H16A 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
N3 Y1 N2 72.94(6) . . ?
N3 Y1 N4 97.81(7) . . ?
N2 Y1 N4 93.37(6) . . ?
N3 Y1 N1 102.17(6) . . ?
N2 Y1 N1 56.96(6) . . ?
N4 Y1 N1 136.07(6) . . ?
N3 Y1 N5 144.68(6) . . ?
N2 Y1 N5 84.42(6) . . ?
N4 Y1 N5 56.07(6) . . ?
N1 Y1 N5 86.87(6) . . ?
N3 Y1 Cl1 106.48(5) . . ?
N2 Y1 Cl1 164.17(5) . . ?
N4 Y1 Cl1 102.32(5) . . ?
N1 Y1 Cl1 108.74(5) . . ?
N5 Y1 Cl1 102.56(4) . . ?
N3 Y1 C1 82.95(6) . . ?
N2 Y1 C1 28.60(6) . . ?
N4 Y1 C1 119.16(6) . . ?
N1 Y1 C1 29.14(6) . . ?
N5 Y1 C1 89.99(6) . . ?
Cl1 Y1 C1 136.03(5) . . ?
N3 Y1 C24 120.68(7) . . ?
N2 Y1 C24 85.19(6) . . ?
N4 Y1 C24 28.20(6) . . ?
N1 Y1 C24 110.50(6) . . ?
N5 Y1 C24 28.30(6) . . ?
Cl1 Y1 C24 107.75(5) . . ?
C1 Y1 C24 102.98(6) . . ?
N1 Si1 C8 106.39(11) . . ?
N1 Si1 C9 112.41(11) . . ?
C8 Si1 C9 107.54(13) . . ?
N1 Si1 C10 113.58(11) . . ?
C8 Si1 C10 108.56(13) . . ?
C9 Si1 C10 108.13(12) . . ?
N3 Si2 C21 112.45(12) . . ?
N3 Si2 C22 114.98(11) . . ?
C21 Si2 C22 108.28(13) . . ?
N3 Si2 C23 107.02(11) . . ?
C21 Si2 C23 106.23(14) . . ?
C22 Si2 C23 107.40(12) . . ?
N4 Si3 C31 113.47(11) . . ?
N4 Si3 C32 104.31(11) . . ?
C31 Si3 C32 109.17(12) . . ?
N4 Si3 C33 112.13(10) . . ?
C31 Si3 C33 108.90(12) . . ?
C32 Si3 C33 108.65(11) . . ?
N6 Si4 C44 111.20(12) . . ?
N6 Si4 C45 110.94(11) . . ?
C44 Si4 C45 111.20(12) . . ?
N6 Si4 C46 104.72(11) . . ?
C44 Si4 C46 109.19(12) . . ?
C45 Si4 C46 109.37(13) . . ?
C1 N1 Si1 130.98(16) . . ?
C1 N1 Y1 90.33(13) . . ?
Si1 N1 Y1 138.20(10) . . ?
C1 N2 C11 127.84(19) . . ?
C1 N2 Y1 94.21(13) . . ?
C11 N2 Y1 131.18(14) . . ?
C19 N3 Si2 121.37(15) . . ?
C19 N3 Y1 120.09(14) . . ?
Si2 N3 Y1 118.20(10) . . ?
C24 N4 Si3 131.10(17) . . ?
C24 N4 Y1 93.57(14) . . ?
Si3 N4 Y1 135.07(10) . . ?
C24 N5 C34 122.97(18) . . ?
C24 N5 Y1 92.01(13) . . ?
C34 N5 Y1 132.86(14) . . ?
C42 N6 Si4 133.41(16) . . ?
C42 N6 H6N 109.8(16) . . ?
Si4 N6 H6N 116.8(16) . . ?
N2 C1 N1 115.4(2) . . ?
N2 C1 C2 122.5(2) . . ?
N1 C1 C2 121.9(2) . . ?
N2 C1 Y1 57.18(11) . . ?
N1 C1 Y1 60.53(11) . . ?
C2 C1 Y1 160.48(15) . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 121.4(2) . . ?
C7 C2 C1 119.1(2) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 C2 119.5(3) . . ?
C6 C7 H7A 120.2 . . ?
C2 C7 H7A 120.2 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 120.5(2) . . ?
C12 C11 C20 120.9(2) . . ?
N2 C11 C20 118.07(18) . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12C 119.5 . . ?
C13 C12 H12C 119.5 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13C 120.0 . . ?
C12 C13 H13C 120.0 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14C 119.5 . . ?
C15 C14 H14C 119.5 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 C20 120.3(2) . . ?
C14 C15 C20 120.0(2) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16B 119.8 . . ?
C15 C16 H16B 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C19 123.6(2) . . ?
C17 C18 H18A 118.2 . . ?
C19 C18 H18A 118.2 . . ?
C18 C19 N3 120.6(2) . . ?
C18 C19 C20 116.5(2) . . ?
N3 C19 C20 122.9(2) . . ?
C15 C20 C11 116.8(2) . . ?
C15 C20 C19 118.8(2) . . ?
C11 C20 C19 124.4(2) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 N5 116.6(2) . . ?
N4 C24 C25 121.6(2) . . ?
N5 C24 C25 121.4(2) . . ?
N4 C24 Y1 58.22(12) . . ?
N5 C24 Y1 59.69(11) . . ?
C25 C24 Y1 174.84(15) . . ?
C30 C25 C26 119.3(2) . . ?
C30 C25 C24 121.7(2) . . ?
C26 C25 C24 118.7(2) . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C25 C30 C29 119.6(2) . . ?
C25 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N5 119.3(2) . . ?
C35 C34 C43 120.0(2) . . ?
N5 C34 C43 120.37(19) . . ?
C34 C35 C36 121.7(2) . . ?
C34 C35 H35A 119.2 . . ?
C36 C35 H35A 119.2 . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C36 C37 C38 121.0(2) . . ?
C36 C37 H37A 119.5 . . ?
C38 C37 H37A 119.5 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 C43 120.4(2) . . ?
C37 C38 C43 119.3(2) . . ?
C40 C39 C38 120.6(2) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 120.5(2) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C42 C41 C40 121.8(2) . . ?
C42 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
C41 C42 N6 120.1(2) . . ?
C41 C42 C43 119.0(2) . . ?
N6 C42 C43 120.9(2) . . ?
C34 C43 C38 118.0(2) . . ?
C34 C43 C42 124.5(2) . . ?
C38 C43 C42 117.5(2) . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4S Li1 O2S* 109.5(3) . . ?
O4S Li1 O2S 111.3(3) . . ?
O4S Li1 O1S 109.3(2) . . ?
O2S* Li1 O1S 114.8(3) . . ?
O2S Li1 O1S 110.6(3) . . ?
O4S Li1 O3S 105.4(3) . . ?
O2S* Li1 O3S 107.6(3) . . ?
O2S Li1 O3S 110.2(3) . . ?
O1S Li1 O3S 109.8(2) . . ?
C4S O1S C1S 109.1(2) . . ?
C4S O1S Li1 128.6(2) . . ?
C1S O1S Li1 122.2(2) . . ?
O1S C1S C2S 104.3(2) . . ?
O1S C1S H1SA 110.9 . . ?
C2S C1S H1SA 110.9 . . ?
O1S C1S H1SB 110.9 . . ?
C2S C1S H1SB 110.9 . . ?
H1SA C1S H1SB 108.9 . . ?
C1S C2S C3S 102.6(2) . . ?
C1S C2S H2SA 111.2 . . ?
C3S C2S H2SA 111.2 . . ?
C1S C2S H2SB 111.2 . . ?
C3S C2S H2SB 111.2 . . ?
H2SA C2S H2SB 109.2 . . ?
C2S C3S C4S 100.7(2) . . ?
C2S C3S H3SA 111.6 . . ?
C4S C3S H3SA 111.6 . . ?
C2S C3S H3SB 111.6 . . ?
C4S C3S H3SB 111.6 . . ?
H3SA C3S H3SB 109.4 . . ?
O1S C4S C3S 107.2(2) . . ?
O1S C4S H4SA 110.3 . . ?
C3S C4S H4SA 110.3 . . ?
O1S C4S H4SB 110.3 . . ?
C3S C4S H4SB 110.3 . . ?
H4SA C4S H4SB 108.5 . . ?
C5S O2S C8S 100.3(5) . . ?
C5S O2S Li1 130.2(4) . . ?
C8S O2S Li1 117.9(4) . . ?
O2S C5S C6S 112.3(5) . . ?
O2S C5S H5SA 109.1 . . ?
C6S C5S H5SA 109.1 . . ?
O2S C5S H5SB 109.1 . . ?
C6S C5S H5SB 109.1 . . ?
H5SA C5S H5SB 107.9 . . ?
C7S C6S C5S 97.0(5) . . ?
C7S C6S H6SA 112.4 . . ?
C5S C6S H6SA 112.4 . . ?
C7S C6S H6SB 112.4 . . ?
C5S C6S H6SB 112.4 . . ?
H6SA C6S H6SB 109.9 . . ?
C6S C7S C8S 105.0(5) . . ?
C6S C7S H7SA 110.7 . . ?
C8S C7S H7SA 110.7 . . ?
C6S C7S H7SB 110.7 . . ?
C8S C7S H7SB 110.7 . . ?
H7SA C7S H7SB 108.8 . . ?
O2S C8S C7S 97.8(5) . . ?
O2S C8S H8SA 112.2 . . ?
C7S C8S H8SA 112.2 . . ?
O2S C8S H8SB 112.2 . . ?
C7S C8S H8SB 112.2 . . ?
H8SA C8S H8SB 109.8 . . ?
C5S* O2S* C8S* 111.3(3) . . ?
C5S* O2S* Li1 128.9(3) . . ?
C8S* O2S* Li1 119.5(3) . . ?
O2S* C5S* C6S* 101.9(3) . . ?
O2S* C5S* H5SC 111.4 . . ?
C6S* C5S* H5SC 111.4 . . ?
O2S* C5S* H5SD 111.4 . . ?
C6S* C5S* H5SD 111.4 . . ?
H5SC C5S* H5SD 109.3 . . ?
C7S* C6S* C5S* 108.5(4) . . ?
C7S* C6S* H6SC 110.0 . . ?
C5S* C6S* H6SC 110.0 . . ?
C7S* C6S* H6SD 110.0 . . ?
C5S* C6S* H6SD 110.0 . . ?
H6SC C6S* H6SD 108.4 . . ?
C6S* C7S* C8S* 100.6(4) . . ?
C6S* C7S* H7SC 111.7 . . ?
C8S* C7S* H7SC 111.7 . . ?
C6S* C7S* H7SD 111.7 . . ?
C8S* C7S* H7SD 111.7 . . ?
H7SC C7S* H7SD 109.4 . . ?
O2S* C8S* C7S* 102.3(3) . . ?
O2S* C8S* H8SC 111.3 . . ?
C7S* C8S* H8SC 111.3 . . ?
O2S* C8S* H8SD 111.3 . . ?
C7S* C8S* H8SD 111.3 . . ?
H8SC C8S* H8SD 109.2 . . ?
C12S O3S C9S 108.7(2) . . ?
C12S O3S Li1 126.8(2) . . ?
C9S O3S Li1 121.6(2) . . ?
O3S C9S C10S 105.2(2) . . ?
O3S C9S H9SA 110.7 . . ?
C10S C9S H9SA 110.7 . . ?
O3S C9S H9SB 110.7 . . ?
C10S C9S H9SB 110.7 . . ?
H9SA C9S H9SB 108.8 . . ?
C9S C10S C11S 101.8(2) . . ?
C9S C10S H10D 111.4 . . ?
C11S C10S H10D 111.4 . . ?
C9S C10S H10E 111.4 . . ?
C11S C10S H10E 111.4 . . ?
H10D C10S H10E 109.3 . . ?
C12S C11S C10S 103.4(3) . . ?
C12S C11S H11A 111.1 . . ?
C10S C11S H11A 111.1 . . ?
C12S C11S H11B 111.1 . . ?
C10S C11S H11B 111.1 . . ?
H11A C11S H11B 109.0 . . ?
O3S C12S C11S 107.8(3) . . ?
O3S C12S H12A 110.1 . . ?
C11S C12S H12A 110.1 . . ?
O3S C12S H12B 110.1 . . ?
C11S C12S H12B 110.1 . . ?
H12A C12S H12B 108.5 . . ?
C13S O4S C16S 108.9(2) . . ?
C13S O4S Li1 126.1(2) . . ?
C16S O4S Li1 121.1(2) . . ?
O4S C13S C14S 105.8(3) . . ?
O4S C13S H13A 110.6 . . ?
C14S C13S H13A 110.6 . . ?
O4S C13S H13B 110.6 . . ?
C14S C13S H13B 110.6 . . ?
H13A C13S H13B 108.7 . . ?
C13S C14S C15S 102.4(3) . . ?
C13S C14S H14A 111.3 . . ?
C15S C14S H14A 111.3 . . ?
C13S C14S H14B 111.3 . . ?
C15S C14S H14B 111.3 . . ?
H14A C14S H14B 109.2 . . ?
C16S C15S C14S 102.4(3) . . ?
C16S C15S H15A 111.3 . . ?
C14S C15S H15A 111.3 . . ?
C16S C15S H15C 111.3 . . ?
C14S C15S H15C 111.3 . . ?
H15A C15S H15C 109.2 . . ?
O4S C16S C15S 105.3(2) . . ?
O4S C16S H16C 110.7 . . ?
C15S C16S H16C 110.7 . . ?
O4S C16S H16A 110.7 . . ?
C15S C16S H16A 110.7 . . ?
H16C C16S H16A 108.8 . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_8
_audit_block_doi                 10.5517/ccdc.csd.cc1psqbj
_database_code_depnum_ccdc_archive 'CCDC 1572888'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03809G 2017
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H54 N5 O Si2 Y'
_chemical_formula_sum            'C33 H54 N5 O Si2 Y'
_chemical_formula_weight         681.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4113(7)
_cell_length_b                   27.1287(14)
_cell_length_c                   12.0915(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.749(5)
_cell_angle_gamma                90
_cell_volume                     3709.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4715
_cell_measurement_theta_min      3.4750
_cell_measurement_theta_max      26.9370

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.668
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_process_details   
;
CrysAlis PRO 1.171.38.43. Spherical absorption correction using equivalent
radius and absorption coefficient. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21981
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9572
_reflns_number_gt                6763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlis PRO'
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.7400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9572
_refine_ls_number_parameters     485
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.27073(2) 0.61272(2) 0.22811(2) 0.02551(5) Uani 1 1 d D . . . .
Si1 Si 0.59264(6) 0.56613(2) 0.22426(5) 0.03393(16) Uani 1 1 d . . . . .
N1 N 0.48064(14) 0.60901(6) 0.22401(13) 0.0261(4) Uani 1 1 d . . . . .
N2 N 0.39244(14) 0.68389(6) 0.22641(13) 0.0217(4) Uani 1 1 d . . . . .
N3 N 0.26109(15) 0.65455(6) 0.39179(14) 0.0307(4) Uani 1 1 d D . . . .
N4 N 0.07519(16) 0.65018(7) 0.14430(17) 0.0414(5) Uani 1 1 d . . . . .
N5 N 0.25723(16) 0.61477(7) 0.01140(15) 0.0361(5) Uani 1 1 d . . . . .
C1 C 0.48964(17) 0.65721(7) 0.25052(15) 0.0227(5) Uani 1 1 d . . . . .
C2 C 0.59923(18) 0.67847(7) 0.31617(17) 0.0263(5) Uani 1 1 d . . . . .
C3 C 0.69055(18) 0.69839(8) 0.26658(19) 0.0345(6) Uani 1 1 d . . . . .
H3A H 0.685631 0.699461 0.187558 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7900(2) 0.71691(9) 0.3332(2) 0.0442(7) Uani 1 1 d . . . . .
H4A H 0.852260 0.731417 0.299560 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7981(2) 0.71419(9) 0.4474(2) 0.0477(7) Uani 1 1 d . . . . .
H5A H 0.867167 0.725914 0.492325 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7074(2) 0.69473(9) 0.4971(2) 0.0478(7) Uani 1 1 d . . . . .
H6A H 0.713040 0.693388 0.576169 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6077(2) 0.67705(9) 0.43137(18) 0.0387(6) Uani 1 1 d . . . . .
H7A H 0.544427 0.663817 0.465619 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5189(2) 0.50453(8) 0.2137(2) 0.0549(8) Uani 1 1 d . . . . .
H8A H 0.466243 0.502264 0.142772 0.082 Uiso 1 1 calc R U . . .
H8B H 0.472642 0.500423 0.275739 0.082 Uiso 1 1 calc R U . . .
H8C H 0.578971 0.478580 0.216959 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6700(2) 0.57466(9) 0.0992(2) 0.0478(7) Uani 1 1 d . . . . .
H9A H 0.613601 0.570046 0.031334 0.072 Uiso 1 1 calc R U . . .
H9B H 0.733888 0.550414 0.100718 0.072 Uiso 1 1 calc R U . . .
H9C H 0.703210 0.607987 0.099738 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7071(2) 0.56530(10) 0.3498(2) 0.0564(8) Uani 1 1 d . . . . .
H10A H 0.752666 0.596009 0.353216 0.085 Uiso 1 1 calc R U . . .
H10B H 0.760282 0.537243 0.345101 0.085 Uiso 1 1 calc R U . . .
H10C H 0.668482 0.562213 0.417139 0.085 Uiso 1 1 calc R U . . .
C11 C 0.37982(17) 0.73251(7) 0.26498(15) 0.0221(5) Uani 1 1 d . . . . .
C12 C 0.29019(17) 0.74229(7) 0.33482(15) 0.0226(5) Uani 1 1 d . . . . .
C13 C 0.22905(19) 0.70468(7) 0.39083(17) 0.0296(5) Uani 1 1 d . . . . .
C14 C 0.1383(2) 0.72046(8) 0.44786(19) 0.0398(6) Uani 1 1 d . . . . .
H14A H 0.095268 0.696392 0.482818 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1070(2) 0.77002(9) 0.4565(2) 0.0441(6) Uani 1 1 d . . . . .
H15A H 0.043196 0.778686 0.495715 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1669(2) 0.80572(8) 0.40954(19) 0.0402(6) Uani 1 1 d . . . . .
H16A H 0.146150 0.839354 0.417074 0.048 Uiso 1 1 calc R U . . .
C17 C 0.26016(19) 0.79293(8) 0.34934(17) 0.0304(5) Uani 1 1 d . . . . .
C18 C 0.3244(2) 0.83056(8) 0.30402(18) 0.0361(6) Uani 1 1 d . . . . .
H18A H 0.303906 0.864037 0.314262 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4151(2) 0.81977(8) 0.24597(18) 0.0361(6) Uani 1 1 d . . . . .
H19A H 0.460069 0.845602 0.219402 0.043 Uiso 1 1 calc R U . . .
C20 C 0.44225(18) 0.77057(7) 0.22526(17) 0.0281(5) Uani 1 1 d . . . . .
H20A H 0.504682 0.763347 0.183194 0.034 Uiso 1 1 calc R U . . .
Si2 Si 0.2691(2) 0.62061(8) 0.51061(16) 0.0610(7) Uani 0.454(3) 1 d D . P A 1
C21 C 0.1265(5) 0.5930(3) 0.5430(6) 0.099(3) Uani 0.454(3) 1 d D . P A 1
H21A H 0.088145 0.575135 0.477417 0.148 Uiso 0.454(3) 1 calc R U P A 1
H21B H 0.074102 0.619252 0.562505 0.148 Uiso 0.454(3) 1 calc R U P A 1
H21C H 0.142990 0.570083 0.605880 0.148 Uiso 0.454(3) 1 calc R U P A 1
C22 C 0.3764(5) 0.5690(2) 0.4998(6) 0.062(2) Uani 0.454(3) 1 d D . P A 1
H22A H 0.363637 0.555217 0.424232 0.093 Uiso 0.454(3) 1 calc R U P A 1
H22B H 0.364066 0.543195 0.553860 0.093 Uiso 0.454(3) 1 calc R U P A 1
H22C H 0.457380 0.581556 0.515786 0.093 Uiso 0.454(3) 1 calc R U P A 1
C23 C 0.3295(6) 0.6612(2) 0.6305(5) 0.081(3) Uani 0.454(3) 1 d D . P A 1
H23A H 0.264366 0.679191 0.657455 0.122 Uiso 0.454(3) 1 calc R U P A 1
H23B H 0.385569 0.684793 0.605698 0.122 Uiso 0.454(3) 1 calc R U P A 1
H23C H 0.369927 0.640931 0.690993 0.122 Uiso 0.454(3) 1 calc R U P A 1
Si2' Si 0.29448(13) 0.62745(5) 0.52209(11) 0.0316(4) Uani 0.546(3) 1 d D . P A
2
C21' C 0.1654(4) 0.60452(19) 0.5910(4) 0.0585(15) Uani 0.546(3) 1 d D . P A 2
H21D H 0.107084 0.588879 0.534940 0.088 Uiso 0.546(3) 1 calc R U P A 2
H21E H 0.128536 0.632355 0.624846 0.088 Uiso 0.546(3) 1 calc R U P A 2
H21F H 0.193596 0.580445 0.648974 0.088 Uiso 0.546(3) 1 calc R U P A 2
C22' C 0.3879(4) 0.57225(15) 0.4994(4) 0.0439(16) Uani 0.546(3) 1 d D . P A 2
H22D H 0.343140 0.549990 0.445468 0.066 Uiso 0.546(3) 1 calc R U P A 2
H22E H 0.409319 0.554938 0.570355 0.066 Uiso 0.546(3) 1 calc R U P A 2
H22F H 0.459878 0.583037 0.470453 0.066 Uiso 0.546(3) 1 calc R U P A 2
C23' C 0.3828(4) 0.66863(17) 0.6286(4) 0.0529(15) Uani 0.546(3) 1 d D . P A 2
H23D H 0.447218 0.684128 0.595165 0.079 Uiso 0.546(3) 1 calc R U P A 2
H23E H 0.415913 0.648897 0.693220 0.079 Uiso 0.546(3) 1 calc R U P A 2
H23F H 0.331100 0.694212 0.652598 0.079 Uiso 0.546(3) 1 calc R U P A 2
O1 O 0.2093(3) 0.54120(11) 0.2372(3) 0.0327(10) Uani 0.480(2) 1 d D . P A 1
C24 C 0.1316(4) 0.49872(15) 0.2370(4) 0.0354(13) Uani 0.480(2) 1 d D . P A 1
C25 C 0.1413(5) 0.46937(18) 0.1308(3) 0.0533(17) Uani 0.480(2) 1 d D . P A 1
H25A H 0.106666 0.436582 0.137047 0.080 Uiso 0.480(2) 1 calc R U P A 1
H25B H 0.224690 0.466015 0.120837 0.080 Uiso 0.480(2) 1 calc R U P A 1
H25C H 0.098597 0.486660 0.066478 0.080 Uiso 0.480(2) 1 calc R U P A 1
C26 C 0.1930(5) 0.47117(19) 0.3378(4) 0.0542(17) Uani 0.480(2) 1 d D . P A 1
H26A H 0.154955 0.439061 0.343494 0.081 Uiso 0.480(2) 1 calc R U P A 1
H26B H 0.187313 0.490373 0.405476 0.081 Uiso 0.480(2) 1 calc R U P A 1
H26C H 0.276462 0.466287 0.329373 0.081 Uiso 0.480(2) 1 calc R U P A 1
C27 C 0.0003(4) 0.50531(19) 0.2477(5) 0.072(2) Uani 0.480(2) 1 d D . P A 1
H27A H -0.035450 0.473017 0.257341 0.108 Uiso 0.480(2) 1 calc R U P A 1
H27B H -0.039890 0.521051 0.180062 0.108 Uiso 0.480(2) 1 calc R U P A 1
H27C H -0.007778 0.526083 0.312553 0.108 Uiso 0.480(2) 1 calc R U P A 1
O1' O 0.1845(3) 0.54632(10) 0.2424(3) 0.0303(9) Uani 0.520(2) 1 d D . P A 2
C24' C 0.1573(4) 0.49630(14) 0.2745(4) 0.0374(13) Uani 0.520(2) 1 d D . P A 2
C25' C 0.0733(5) 0.4790(2) 0.1744(4) 0.076(2) Uani 0.520(2) 1 d D . P A 2
H25D H 0.033990 0.448640 0.193471 0.115 Uiso 0.520(2) 1 calc R U P A 2
H25E H 0.117767 0.472585 0.111973 0.115 Uiso 0.520(2) 1 calc R U P A 2
H25F H 0.013868 0.504530 0.152975 0.115 Uiso 0.520(2) 1 calc R U P A 2
C26' C 0.2557(4) 0.45836(16) 0.3052(4) 0.0537(15) Uani 0.520(2) 1 d D . P A 2
H26D H 0.220810 0.426878 0.323458 0.080 Uiso 0.520(2) 1 calc R U P A 2
H26E H 0.309401 0.470131 0.369899 0.080 Uiso 0.520(2) 1 calc R U P A 2
H26F H 0.299884 0.453779 0.241834 0.080 Uiso 0.520(2) 1 calc R U P A 2
C27' C 0.0894(4) 0.50230(18) 0.3748(4) 0.0660(16) Uani 0.520(2) 1 d D . P A 2
H27D H 0.054154 0.470654 0.391295 0.099 Uiso 0.520(2) 1 calc R U P A 2
H27E H 0.026742 0.526901 0.357238 0.099 Uiso 0.520(2) 1 calc R U P A 2
H27F H 0.143832 0.513187 0.439824 0.099 Uiso 0.520(2) 1 calc R U P A 2
C28 C 0.0466(2) 0.62513(10) 0.0354(2) 0.0497(7) Uani 1 1 d . . . . .
H28A H -0.030454 0.637205 -0.002147 0.060 Uiso 1 1 calc R U . . .
H28B H 0.039612 0.589224 0.047641 0.060 Uiso 1 1 calc R U . . .
C29 C 0.1408(2) 0.63446(10) -0.0385(2) 0.0491(7) Uani 1 1 d . . . . .
H29A H 0.117164 0.618715 -0.112031 0.059 Uiso 1 1 calc R U . . .
H29B H 0.147638 0.670369 -0.050738 0.059 Uiso 1 1 calc R U . . .
C30 C 0.0706(2) 0.70423(9) 0.1300(2) 0.0589(8) Uani 1 1 d . . . . .
H30A H -0.002512 0.713322 0.082140 0.088 Uiso 1 1 calc R U . . .
H30B H 0.138854 0.715176 0.095212 0.088 Uiso 1 1 calc R U . . .
H30C H 0.072260 0.720062 0.203008 0.088 Uiso 1 1 calc R U . . .
C31 C -0.0146(2) 0.63571(11) 0.2164(3) 0.0665(9) Uani 1 1 d . . . . .
H31A H -0.093111 0.646155 0.181398 0.100 Uiso 1 1 calc R U . . .
H31B H 0.003725 0.651587 0.289473 0.100 Uiso 1 1 calc R U . . .
H31C H -0.013568 0.599827 0.225876 0.100 Uiso 1 1 calc R U . . .
C32 C 0.2677(2) 0.56281(9) -0.0211(2) 0.0560(8) Uani 1 1 d . . . . .
H32A H 0.264384 0.560555 -0.102308 0.084 Uiso 1 1 calc R U . . .
H32B H 0.202455 0.543804 0.002731 0.084 Uiso 1 1 calc R U . . .
H32C H 0.343194 0.549479 0.014810 0.084 Uiso 1 1 calc R U . . .
C33 C 0.3522(2) 0.64308(10) -0.0302(2) 0.0521(8) Uani 1 1 d . . . . .
H33A H 0.342704 0.641323 -0.111904 0.078 Uiso 1 1 calc R U . . .
H33B H 0.429029 0.629226 0.000393 0.078 Uiso 1 1 calc R U . . .
H33C H 0.347969 0.677565 -0.006921 0.078 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
Y1 O1' 2.071(3) . ?
Y1 O1 2.071(3) . ?
Y1 N3 2.2969(17) . ?
Y1 N2 2.3801(15) . ?
Y1 N1 2.4046(16) . ?
Y1 N4 2.5355(19) . ?
Y1 N5 2.6047(18) . ?
Y1 C1 2.7545(19) . ?
Y1 Si2 3.425(2) . ?
Si1 N1 1.7279(17) . ?
Si1 C10 1.865(2) . ?
Si1 C9 1.866(3) . ?
Si1 C8 1.868(2) . ?
N1 C1 1.347(2) . ?
N2 C1 1.324(2) . ?
N2 C11 1.413(2) . ?
N3 C13 1.408(3) . ?
N3 Si2 1.699(3) . ?
N3 Si2' 1.734(2) . ?
N4 C30 1.477(3) . ?
N4 C28 1.478(3) . ?
N4 C31 1.484(3) . ?
N5 C33 1.471(3) . ?
N5 C32 1.472(3) . ?
N5 C29 1.483(3) . ?
C1 C2 1.503(3) . ?
C2 C3 1.381(3) . ?
C2 C7 1.384(3) . ?
C3 C4 1.394(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.371(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C20 1.377(3) . ?
C11 C12 1.436(3) . ?
C12 C17 1.432(3) . ?
C12 C13 1.454(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.399(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.354(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.412(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.410(3) . ?
C18 C19 1.358(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.400(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
Si2 C22 1.876(5) . ?
Si2 C23 1.876(5) . ?
Si2 C21 1.880(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Si2' C22' 1.880(4) . ?
Si2' C23' 1.890(4) . ?
Si2' C21' 1.893(4) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
O1 C24 1.453(5) . ?
C24 C26 1.518(5) . ?
C24 C25 1.527(5) . ?
C24 C27 1.532(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1' C24' 1.457(4) . ?
C24' C25' 1.514(5) . ?
C24' C26' 1.531(5) . ?
C24' C27' 1.533(5) . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28 C29 1.509(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
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 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
O1' Y1 N3 106.24(11) . . ?
O1 Y1 N3 111.17(12) . . ?
O1' Y1 N2 172.18(10) . . ?
O1 Y1 N2 164.29(10) . . ?
N3 Y1 N2 72.69(6) . . ?
O1' Y1 N1 116.80(10) . . ?
O1 Y1 N1 107.90(10) . . ?
N3 Y1 N1 101.66(6) . . ?
N2 Y1 N1 56.61(5) . . ?
O1' Y1 N4 88.83(10) . . ?
O1 Y1 N4 96.34(11) . . ?
N3 Y1 N4 90.26(6) . . ?
N2 Y1 N4 98.89(6) . . ?
N1 Y1 N4 146.51(6) . . ?
O1' Y1 N5 97.93(11) . . ?
O1 Y1 N5 95.68(12) . . ?
N3 Y1 N5 148.55(6) . . ?
N2 Y1 N5 85.96(6) . . ?
N1 Y1 N5 84.50(6) . . ?
N4 Y1 N5 70.12(6) . . ?
O1' Y1 C1 143.86(10) . . ?
O1 Y1 C1 135.59(10) . . ?
N3 Y1 C1 81.20(6) . . ?
N2 Y1 C1 28.71(5) . . ?
N1 Y1 C1 29.27(5) . . ?
N4 Y1 C1 126.96(6) . . ?
N5 Y1 C1 91.12(6) . . ?
O1 Y1 Si2 87.60(12) . . ?
N3 Y1 Si2 26.17(5) . . ?
N2 Y1 Si2 92.27(5) . . ?
N1 Y1 Si2 99.35(6) . . ?
N4 Y1 Si2 104.53(6) . . ?
N5 Y1 Si2 173.96(6) . . ?
C1 Y1 Si2 90.07(6) . . ?
N1 Si1 C10 116.51(10) . . ?
N1 Si1 C9 110.24(10) . . ?
C10 Si1 C9 107.79(12) . . ?
N1 Si1 C8 106.01(10) . . ?
C10 Si1 C8 107.74(12) . . ?
C9 Si1 C8 108.27(12) . . ?
C1 N1 Si1 128.35(13) . . ?
C1 N1 Y1 89.92(11) . . ?
Si1 N1 Y1 140.06(9) . . ?
C1 N2 C11 123.89(15) . . ?
C1 N2 Y1 91.55(11) . . ?
C11 N2 Y1 131.98(13) . . ?
C13 N3 Si2 121.00(16) . . ?
C13 N3 Si2' 116.24(14) . . ?
C13 N3 Y1 120.84(13) . . ?
Si2 N3 Y1 117.23(11) . . ?
Si2' N3 Y1 122.91(10) . . ?
C30 N4 C28 110.6(2) . . ?
C30 N4 C31 108.4(2) . . ?
C28 N4 C31 108.34(19) . . ?
C30 N4 Y1 117.42(14) . . ?
C28 N4 Y1 104.36(13) . . ?
C31 N4 Y1 107.40(15) . . ?
C33 N5 C32 108.6(2) . . ?
C33 N5 C29 109.47(19) . . ?
C32 N5 C29 109.68(18) . . ?
C33 N5 Y1 114.14(13) . . ?
C32 N5 Y1 104.58(14) . . ?
C29 N5 Y1 110.21(14) . . ?
N2 C1 N1 116.35(16) . . ?
N2 C1 C2 121.28(17) . . ?
N1 C1 C2 121.97(17) . . ?
N2 C1 Y1 59.74(10) . . ?
N1 C1 Y1 60.80(10) . . ?
C2 C1 Y1 154.03(14) . . ?
C3 C2 C7 119.6(2) . . ?
C3 C2 C1 122.95(18) . . ?
C7 C2 C1 117.46(19) . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C11 N2 120.29(18) . . ?
C20 C11 C12 120.61(18) . . ?
N2 C11 C12 118.63(17) . . ?
C17 C12 C11 116.77(18) . . ?
C17 C12 C13 118.58(19) . . ?
C11 C12 C13 124.65(18) . . ?
C14 C13 N3 120.3(2) . . ?
C14 C13 C12 116.88(19) . . ?
N3 C13 C12 122.78(19) . . ?
C13 C14 C15 123.3(2) . . ?
C13 C14 H14A 118.3 . . ?
C15 C14 H14A 118.3 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 C12 120.1(2) . . ?
C16 C17 C12 120.6(2) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C11 C20 C19 121.0(2) . . ?
C11 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
N3 Si2 C22 107.9(2) . . ?
N3 Si2 C23 107.9(2) . . ?
C22 Si2 C23 108.5(3) . . ?
N3 Si2 C21 116.3(3) . . ?
C22 Si2 C21 107.9(3) . . ?
C23 Si2 C21 108.1(3) . . ?
N3 Si2 Y1 36.61(7) . . ?
C22 Si2 Y1 78.0(2) . . ?
C23 Si2 Y1 139.2(2) . . ?
C21 Si2 Y1 107.7(2) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 Si2' C22' 105.34(18) . . ?
N3 Si2' C23' 113.59(17) . . ?
C22' Si2' C23' 108.0(2) . . ?
N3 Si2' C21' 116.79(18) . . ?
C22' Si2' C21' 107.0(2) . . ?
C23' Si2' C21' 105.6(2) . . ?
Si2' C21' H21D 109.5 . . ?
Si2' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
Si2' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
Si2' C22' H22D 109.5 . . ?
Si2' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
Si2' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
Si2' C23' H23D 109.5 . . ?
Si2' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
Si2' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C24 O1 Y1 162.4(3) . . ?
O1 C24 C26 100.0(4) . . ?
O1 C24 C25 107.6(4) . . ?
C26 C24 C25 109.9(4) . . ?
O1 C24 C27 120.7(4) . . ?
C26 C24 C27 109.9(4) . . ?
C25 C24 C27 108.3(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24' O1' Y1 162.5(3) . . ?
O1' C24' C25' 102.2(3) . . ?
O1' C24' C26' 121.0(4) . . ?
C25' C24' C26' 110.5(4) . . ?
O1' C24' C27' 105.1(3) . . ?
C25' C24' C27' 109.4(4) . . ?
C26' C24' C27' 108.2(4) . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24' C26' H26D 109.5 . . ?
C24' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C24' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C24' C27' H27D 109.5 . . ?
C24' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C24' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
N4 C28 C29 111.2(2) . . ?
N4 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N4 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N5 C29 C28 111.6(2) . . ?
N5 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
N5 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_7
_audit_block_doi                 10.5517/ccdc.csd.cc1pspqw
_database_code_depnum_ccdc_archive 'CCDC 1572869'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03809G 2017
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H68 N6 O Si4 Y, C16 H32 Li O4'
_chemical_formula_sum            'C66 H100 Li N6 O5 Si4 Y'
_chemical_formula_weight         1265.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   13.9163(11)
_cell_length_b                   14.9401(13)
_cell_length_c                   34.281(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.727(2)
_cell_angle_gamma                90
_cell_volume                     7062.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1673
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      19.56

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.943
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_process_details   
;
SADABS 2016/2: L. Krause et al., J. Appl. Cryst., 2015, 48, 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38674
_diffrn_reflns_av_unetI/netI     0.1713
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.773
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_full        25.107
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12537
_reflns_number_gt                6112
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12537
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.68220(4) 0.44386(4) 0.85885(2) 0.02562(17) Uani 1 1 d . . . . .
Si1 Si 0.64093(12) 0.31044(12) 0.95197(5) 0.0366(5) Uani 1 1 d . . . . .
O1 O 0.5748(2) 0.3769(3) 0.82265(11) 0.0343(10) Uani 1 1 d . . . . .
C1 C 0.7453(4) 0.4647(4) 0.93966(16) 0.0239(14) Uani 1 1 d . . . . .
N1 N 0.6958(3) 0.3914(3) 0.92622(13) 0.0280(11) Uani 1 1 d . . . . .
Si2 Si 0.50777(11) 0.60834(12) 0.86887(5) 0.0346(4) Uani 1 1 d . . . . .
N2 N 0.7782(3) 0.5144(3) 0.91235(13) 0.0264(11) Uani 1 1 d . . . . .
C2 C 0.7568(4) 0.4918(4) 0.98205(16) 0.0274(14) Uani 1 1 d . . . . .
Si3 Si 0.79739(11) 0.54733(12) 0.77444(5) 0.0311(4) Uani 1 1 d . . . . .
C3 C 0.7000(4) 0.5584(4) 0.99492(17) 0.0386(15) Uani 1 1 d . . . . .
H3A H 0.655542 0.590177 0.976487 0.046 Uiso 1 1 calc R U . . .
N3 N 0.6269(3) 0.5895(3) 0.86529(13) 0.0266(11) Uani 1 1 d . . . . .
Si4 Si 0.81373(12) 0.12723(12) 0.78617(5) 0.0334(4) Uani 1 1 d . . . . .
N4 N 0.7990(3) 0.4798(3) 0.81578(13) 0.0260(11) Uani 1 1 d . . . . .
C4 C 0.7074(5) 0.5789(4) 1.03427(18) 0.0426(17) Uani 1 1 d . . . . .
H4A H 0.666984 0.624245 1.042706 0.051 Uiso 1 1 calc R U . . .
N5 N 0.8394(3) 0.3629(3) 0.85708(13) 0.0246(11) Uani 1 1 d . . . . .
C5 C 0.7717(4) 0.5353(4) 1.06163(19) 0.0401(17) Uani 1 1 d . . . . .
H5A H 0.776228 0.550831 1.088693 0.048 Uiso 1 1 calc R U . . .
N6 N 0.8149(4) 0.1900(4) 0.82860(15) 0.0313(13) Uani 1 1 d . . . . .
C6 C 0.8301(4) 0.4684(4) 1.04952(17) 0.0369(16) Uani 1 1 d . . . . .
H6B H 0.875250 0.437787 1.068121 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8216(4) 0.4467(4) 1.00981(17) 0.0344(15) Uani 1 1 d . . . . .
H7A H 0.860753 0.400319 1.001408 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8228(4) 0.5978(4) 0.91674(15) 0.0245(13) Uani 1 1 d . . . . .
C9 C 0.7835(4) 0.6681(4) 0.89054(16) 0.0271(14) Uani 1 1 d . . . . .
C10 C 0.6900(4) 0.6633(4) 0.86528(16) 0.0263(14) Uani 1 1 d . . . . .
C11 C 0.6658(4) 0.7358(4) 0.84101(17) 0.0350(15) Uani 1 1 d . . . . .
H11A H 0.606218 0.733431 0.823854 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7228(4) 0.8125(4) 0.83995(18) 0.0409(17) Uani 1 1 d . . . . .
H12A H 0.702402 0.859668 0.822149 0.049 Uiso 1 1 calc R U . . .
C13 C 0.8086(4) 0.8194(4) 0.86477(18) 0.0352(16) Uani 1 1 d . . . . .
H13A H 0.847082 0.871850 0.864564 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8395(4) 0.7482(4) 0.89065(17) 0.0322(15) Uani 1 1 d . . . . .
C15 C 0.9266(4) 0.7581(4) 0.91670(17) 0.0324(15) Uani 1 1 d . . . . .
H15A H 0.962735 0.812063 0.916596 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9592(4) 0.6911(4) 0.94191(16) 0.0299(15) Uani 1 1 d . . . . .
H16A H 1.016713 0.699357 0.959852 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9088(4) 0.6102(4) 0.94166(16) 0.0301(14) Uani 1 1 d . . . . .
H17A H 0.933800 0.563168 0.958749 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5716(5) 0.3532(5) 0.9912(2) 0.059(2) Uani 1 1 d . . . . .
H18A H 0.528728 0.401923 0.980511 0.088 Uiso 1 1 calc R U . . .
H18B H 0.616966 0.375468 1.013372 0.088 Uiso 1 1 calc R U . . .
H18C H 0.532649 0.304579 1.000142 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5558(5) 0.2516(5) 0.9145(2) 0.073(2) Uani 1 1 d . . . . .
H19A H 0.592123 0.223468 0.895131 0.109 Uiso 1 1 calc R U . . .
H19B H 0.509330 0.294548 0.901123 0.109 Uiso 1 1 calc R U . . .
H19C H 0.520866 0.205439 0.927241 0.109 Uiso 1 1 calc R U . . .
C20 C 0.7269(5) 0.2242(5) 0.9752(2) 0.069(2) Uani 1 1 d . . . . .
H20A H 0.752490 0.189481 0.954654 0.104 Uiso 1 1 calc R U . . .
H20B H 0.692876 0.184141 0.991385 0.104 Uiso 1 1 calc R U . . .
H20C H 0.780514 0.253648 0.991823 0.104 Uiso 1 1 calc R U . . .
C21 C 0.4267(4) 0.6296(5) 0.82211(19) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.434888 0.581888 0.803239 0.091 Uiso 1 1 calc R U . . .
H21B H 0.443223 0.687338 0.811180 0.091 Uiso 1 1 calc R U . . .
H21C H 0.359095 0.630863 0.827283 0.091 Uiso 1 1 calc R U . . .
C22 C 0.4595(4) 0.5059(4) 0.89022(18) 0.0427(17) Uani 1 1 d . . . . .
H22A H 0.469540 0.454164 0.873649 0.064 Uiso 1 1 calc R U . . .
H22B H 0.389995 0.513365 0.891437 0.064 Uiso 1 1 calc R U . . .
H22C H 0.493503 0.496125 0.916814 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4923(5) 0.7038(5) 0.9031(2) 0.058(2) Uani 1 1 d . . . . .
H23A H 0.524660 0.689391 0.929537 0.086 Uiso 1 1 calc R U . . .
H23B H 0.423086 0.713872 0.904093 0.086 Uiso 1 1 calc R U . . .
H23C H 0.521126 0.758108 0.893561 0.086 Uiso 1 1 calc R U . . .
C24 C 0.8669(4) 0.4290(4) 0.83429(15) 0.0241(13) Uani 1 1 d . . . . .
C25 C 0.9724(4) 0.4403(4) 0.82943(16) 0.0291(14) Uani 1 1 d . . . . .
C26 C 1.0218(4) 0.5185(4) 0.84217(17) 0.0349(15) Uani 1 1 d . . . . .
H26A H 0.989965 0.564067 0.854927 0.042 Uiso 1 1 calc R U . . .
C27 C 1.1179(5) 0.5295(5) 0.83610(19) 0.0445(18) Uani 1 1 d . . . . .
H27A H 1.152280 0.581834 0.845574 0.053 Uiso 1 1 calc R U . . .
C28 C 1.1631(5) 0.4661(5) 0.81671(19) 0.051(2) Uani 1 1 d . . . . .
H28A H 1.228548 0.474546 0.812406 0.061 Uiso 1 1 calc R U . . .
C29 C 1.1143(5) 0.3895(5) 0.80331(19) 0.0516(19) Uani 1 1 d . . . . .
H29A H 1.145407 0.345675 0.789330 0.062 Uiso 1 1 calc R U . . .
C30 C 1.0197(4) 0.3770(5) 0.81033(18) 0.0419(17) Uani 1 1 d . . . . .
H30A H 0.986889 0.323273 0.801725 0.050 Uiso 1 1 calc R U . . .
C31 C 0.9017(4) 0.3234(4) 0.88819(16) 0.0260(14) Uani 1 1 d . . . . .
C32 C 0.8982(4) 0.2279(4) 0.89475(16) 0.0251(13) Uani 1 1 d . . . . .
C33 C 0.8516(4) 0.1652(4) 0.86705(16) 0.0253(13) Uani 1 1 d . . . . .
C34 C 0.8469(4) 0.0760(4) 0.87786(18) 0.0350(16) Uani 1 1 d . . . . .
H34A H 0.812518 0.035039 0.859933 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8911(4) 0.0446(4) 0.91424(17) 0.0383(16) Uani 1 1 d . . . . .
H35A H 0.886094 -0.016786 0.920916 0.046 Uiso 1 1 calc R U . . .
C36 C 0.9410(4) 0.1019(4) 0.93989(18) 0.0362(16) Uani 1 1 d . . . . .
H36A H 0.972276 0.079791 0.964332 0.043 Uiso 1 1 calc R U . . .
C37 C 0.9476(4) 0.1930(4) 0.93124(16) 0.0280(14) Uani 1 1 d . . . . .
C38 C 1.0018(4) 0.2523(4) 0.95793(17) 0.0354(16) Uani 1 1 d . . . . .
H38A H 1.034710 0.229487 0.981947 0.043 Uiso 1 1 calc R U . . .
C39 C 1.0077(4) 0.3410(4) 0.94998(17) 0.0326(15) Uani 1 1 d . . . . .
H39A H 1.046260 0.379030 0.967989 0.039 Uiso 1 1 calc R U . . .
C40 C 0.9574(4) 0.3768(4) 0.91543(16) 0.0266(14) Uani 1 1 d . . . . .
H40A H 0.961457 0.439167 0.910559 0.032 Uiso 1 1 calc R U . . .
C41 C 0.8727(4) 0.6508(4) 0.78165(18) 0.0469(18) Uani 1 1 d . . . . .
H41A H 0.861746 0.680004 0.806268 0.070 Uiso 1 1 calc R U . . .
H41B H 0.854562 0.691769 0.759565 0.070 Uiso 1 1 calc R U . . .
H41C H 0.941402 0.634971 0.782913 0.070 Uiso 1 1 calc R U . . .
C42 C 0.6698(4) 0.5837(4) 0.76042(18) 0.0417(17) Uani 1 1 d . . . . .
H42A H 0.647741 0.616259 0.782400 0.063 Uiso 1 1 calc R U . . .
H42B H 0.628547 0.531088 0.754114 0.063 Uiso 1 1 calc R U . . .
H42C H 0.665701 0.622952 0.737351 0.063 Uiso 1 1 calc R U . . .
C43 C 0.8330(4) 0.4802(4) 0.73280(17) 0.0421(17) Uani 1 1 d . . . . .
H43A H 0.790592 0.427820 0.728301 0.063 Uiso 1 1 calc R U . . .
H43B H 0.900428 0.460458 0.739280 0.063 Uiso 1 1 calc R U . . .
H43C H 0.826749 0.517071 0.708949 0.063 Uiso 1 1 calc R U . . .
C44 C 0.8038(4) 0.2096(5) 0.74530(17) 0.0488(19) Uani 1 1 d . . . . .
H44A H 0.745675 0.246347 0.745909 0.073 Uiso 1 1 calc R U . . .
H44B H 0.799120 0.177806 0.720106 0.073 Uiso 1 1 calc R U . . .
H44C H 0.861298 0.248122 0.748291 0.073 Uiso 1 1 calc R U . . .
C45 C 0.9293(4) 0.0630(5) 0.7874(2) 0.060(2) Uani 1 1 d . . . . .
H45A H 0.937257 0.023312 0.810374 0.090 Uiso 1 1 calc R U . . .
H45B H 0.983957 0.104751 0.789117 0.090 Uiso 1 1 calc R U . . .
H45C H 0.927150 0.027169 0.763347 0.090 Uiso 1 1 calc R U . . .
C46 C 0.7109(4) 0.0464(4) 0.77857(17) 0.0433(17) Uani 1 1 d . . . . .
H46A H 0.649437 0.079106 0.776871 0.065 Uiso 1 1 calc R U . . .
H46B H 0.715813 0.004525 0.800740 0.065 Uiso 1 1 calc R U . . .
H46C H 0.713430 0.013149 0.754088 0.065 Uiso 1 1 calc R U . . .
C47 C 0.5144(4) 0.3273(4) 0.79440(19) 0.0398(17) Uani 1 1 d . . . . .
C48 C 0.5384(5) 0.2303(5) 0.7981(2) 0.066(2) Uani 1 1 d . . . . .
H48A H 0.608334 0.222049 0.798305 0.099 Uiso 1 1 calc R U . . .
H48B H 0.503340 0.197773 0.775735 0.099 Uiso 1 1 calc R U . . .
H48C H 0.519297 0.207084 0.822668 0.099 Uiso 1 1 calc R U . . .
C49 C 0.5259(6) 0.3613(6) 0.7534(2) 0.086(3) Uani 1 1 d . . . . .
H49A H 0.594329 0.358391 0.749523 0.129 Uiso 1 1 calc R U . . .
H49B H 0.503360 0.423446 0.750587 0.129 Uiso 1 1 calc R U . . .
H49C H 0.487318 0.324016 0.733590 0.129 Uiso 1 1 calc R U . . .
C50 C 0.4085(4) 0.3429(5) 0.8002(2) 0.071(3) Uani 1 1 d . . . . .
H50A H 0.397072 0.318288 0.825661 0.106 Uiso 1 1 calc R U . . .
H50B H 0.365851 0.313134 0.779051 0.106 Uiso 1 1 calc R U . . .
H50C H 0.394903 0.407290 0.799581 0.106 Uiso 1 1 calc R U . . .
O1S O 0.7063(4) -0.0546(4) 0.03725(16) 0.0773(16) Uani 1 1 d . . . . .
C1S C 0.7835(7) -0.0404(7) 0.0140(3) 0.094(3) Uani 1 1 d . . . . .
H1SA H 0.846878 -0.053611 0.029771 0.113 Uiso 1 1 calc R U . . .
H1SB H 0.783789 0.022601 0.005103 0.113 Uiso 1 1 calc R U . . .
C2S C 0.7665(7) -0.1014(7) -0.0204(3) 0.093(3) Uani 1 1 d . . . . .
H2SA H 0.828218 -0.127868 -0.026218 0.112 Uiso 1 1 calc R U . . .
H2SB H 0.735373 -0.069242 -0.043969 0.112 Uiso 1 1 calc R U . . .
C3S C 0.6998(8) -0.1732(7) -0.0079(3) 0.107(3) Uani 1 1 d . . . . .
H3SA H 0.656967 -0.197742 -0.030813 0.128 Uiso 1 1 calc R U . . .
H3SB H 0.736969 -0.222625 0.006185 0.128 Uiso 1 1 calc R U . . .
C4S C 0.6425(6) -0.1216(7) 0.0192(3) 0.101(3) Uani 1 1 d . . . . .
H4SA H 0.584486 -0.093842 0.004010 0.121 Uiso 1 1 calc R U . . .
H4SB H 0.621133 -0.161804 0.039300 0.121 Uiso 1 1 calc R U . . .
O2S O 0.7728(4) -0.1080(4) 0.12773(17) 0.0780(17) Uani 1 1 d . . . . .
C5S C 0.8616(5) -0.1509(6) 0.1248(2) 0.073(3) Uani 1 1 d . . . . .
H5SA H 0.901241 -0.156942 0.150853 0.088 Uiso 1 1 calc R U . . .
H5SB H 0.899328 -0.118129 0.106817 0.088 Uiso 1 1 calc R U . . .
C6S C 0.8285(6) -0.2427(6) 0.1078(3) 0.090(3) Uani 1 1 d . . . . .
H6SA H 0.820707 -0.241542 0.078644 0.108 Uiso 1 1 calc R U . . .
H6SB H 0.876248 -0.289592 0.117277 0.108 Uiso 1 1 calc R U . . .
C7S C 0.7343(6) -0.2600(6) 0.1220(3) 0.080(3) Uani 1 1 d . . . . .
H7SA H 0.738756 -0.312506 0.139735 0.097 Uiso 1 1 calc R U . . .
H7SB H 0.682772 -0.270882 0.099639 0.097 Uiso 1 1 calc R U . . .
C8S C 0.7140(6) -0.1758(6) 0.1438(2) 0.072(2) Uani 1 1 d . . . . .
H8SA H 0.644356 -0.160035 0.138915 0.086 Uiso 1 1 calc R U . . .
H8SB H 0.733544 -0.182892 0.172492 0.086 Uiso 1 1 calc R U . . .
O3S O 0.5942(3) 0.0122(4) 0.10706(15) 0.0794(18) Uani 1 1 d . . . . .
C9S C 0.5871(6) 0.0407(7) 0.1463(2) 0.099(3) Uani 1 1 d . . . . .
H9SA H 0.601441 0.105454 0.149194 0.119 Uiso 1 1 calc R U . . .
H9SB H 0.633904 0.007477 0.165301 0.119 Uiso 1 1 calc R U . . .
C10S C 0.4896(6) 0.0228(7) 0.1534(3) 0.095(3) Uani 1 1 d . . . . .
H10A H 0.466645 0.070674 0.169876 0.114 Uiso 1 1 calc R U . . .
H10B H 0.486618 -0.035002 0.167372 0.114 Uiso 1 1 calc R U . . .
C11S C 0.4293(5) 0.0193(6) 0.1150(2) 0.079(3) Uani 1 1 d . . . . .
H11B H 0.385384 0.071704 0.111442 0.095 Uiso 1 1 calc R U . . .
H11C H 0.389781 -0.035986 0.112458 0.095 Uiso 1 1 calc R U . . .
C12S C 0.4996(5) 0.0205(5) 0.0855(2) 0.067(2) Uani 1 1 d . . . . .
H12B H 0.486391 -0.029802 0.066793 0.081 Uiso 1 1 calc R U . . .
H12C H 0.493978 0.077310 0.070518 0.081 Uiso 1 1 calc R U . . .
O4S O 0.8041(4) 0.0837(4) 0.10085(16) 0.0746(16) Uani 1 1 d . . . . .
C13S C 0.8861(6) 0.0944(7) 0.1312(3) 0.083(3) Uani 1 1 d . . . . .
H13B H 0.947826 0.084215 0.120569 0.099 Uiso 1 1 calc R U . . .
H13C H 0.881956 0.052227 0.153211 0.099 Uiso 1 1 calc R U . . .
C14S C 0.8787(8) 0.1894(8) 0.1446(3) 0.108(4) Uani 1 1 d . . . . .
H14A H 0.857204 0.191246 0.170950 0.130 Uiso 1 1 calc R U . . .
H14B H 0.942493 0.219396 0.146094 0.130 Uiso 1 1 calc R U . . .
C15S C 0.8077(8) 0.2343(8) 0.1157(4) 0.127(4) Uani 1 1 d . . . . .
H15B H 0.836192 0.288337 0.105059 0.152 Uiso 1 1 calc R U . . .
H15C H 0.749636 0.251916 0.127610 0.152 Uiso 1 1 calc R U . . .
C16S C 0.7830(9) 0.1675(8) 0.0847(3) 0.129(4) Uani 1 1 d . . . . .
H16B H 0.713243 0.171533 0.074282 0.154 Uiso 1 1 calc R U . . .
H16C H 0.821115 0.178214 0.062736 0.154 Uiso 1 1 calc R U . . .
Li1 Li 0.7172(9) -0.0150(10) 0.0910(4) 0.070(4) Uani 1 1 d . . . . .
H6A H 0.812(4) 0.242(4) 0.8291(15) 0.022(18) 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
Y1 O1 2.068(4) . ?
Y1 N3 2.328(4) . ?
Y1 N2 2.367(5) . ?
Y1 N4 2.400(4) . ?
Y1 N1 2.422(4) . ?
Y1 N5 2.507(4) . ?
Y1 C1 2.808(5) . ?
Y1 C24 2.820(5) . ?
Si1 N1 1.735(5) . ?
Si1 C19 1.850(7) . ?
Si1 C20 1.862(7) . ?
Si1 C18 1.869(7) . ?
O1 C47 1.404(7) . ?
C1 N2 1.324(7) . ?
C1 N1 1.341(7) . ?
C1 C2 1.496(7) . ?
Si2 N3 1.702(4) . ?
Si2 C21 1.860(6) . ?
Si2 C22 1.861(6) . ?
Si2 C23 1.878(7) . ?
N2 C8 1.391(7) . ?
C2 C3 1.380(8) . ?
C2 C7 1.393(7) . ?
Si3 N4 1.737(5) . ?
Si3 C42 1.858(6) . ?
Si3 C43 1.865(6) . ?
Si3 C41 1.865(6) . ?
C3 C4 1.373(8) . ?
C3 H3A 0.9500 . ?
N3 C10 1.410(7) . ?
Si4 N6 1.729(5) . ?
Si4 C44 1.856(6) . ?
Si4 C46 1.863(6) . ?
Si4 C45 1.868(6) . ?
N4 C24 1.308(6) . ?
C4 C5 1.371(8) . ?
C4 H4A 0.9500 . ?
N5 C24 1.346(7) . ?
N5 C31 1.411(7) . ?
C5 C6 1.387(8) . ?
C5 H5A 0.9500 . ?
N6 C33 1.398(7) . ?
N6 H6A 0.78(5) . ?
C6 C7 1.389(8) . ?
C6 H6B 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C17 1.387(7) . ?
C8 C9 1.442(7) . ?
C9 C14 1.427(8) . ?
C9 C10 1.465(7) . ?
C10 C11 1.380(8) . ?
C11 C12 1.398(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.414(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.414(7) . ?
C15 C16 1.360(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.396(8) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 C25 1.508(7) . ?
C25 C30 1.369(8) . ?
C25 C26 1.396(8) . ?
C26 C27 1.391(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.360(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.377(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C40 1.384(7) . ?
C31 C32 1.446(8) . ?
C32 C33 1.426(7) . ?
C32 C37 1.442(7) . ?
C33 C34 1.386(7) . ?
C34 C35 1.396(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.350(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.399(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.416(8) . ?
C38 C39 1.358(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.398(7) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.490(9) . ?
C47 C49 1.524(9) . ?
C47 C50 1.531(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O1S C4S 1.424(9) . ?
O1S C1S 1.437(8) . ?
O1S Li1 1.922(14) . ?
C1S C2S 1.484(11) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.516(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.513(11) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.408(8) . ?
O2S C8S 1.455(8) . ?
O2S Li1 1.962(15) . ?
C5S C6S 1.536(11) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.481(10) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.510(10) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O3S C12S 1.425(8) . ?
O3S C9S 1.428(9) . ?
O3S Li1 1.911(13) . ?
C9S C10S 1.436(10) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.464(10) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.500(9) . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C12S H12B 0.9900 . ?
C12S H12C 0.9900 . ?
O4S C16S 1.385(11) . ?
O4S C13S 1.446(9) . ?
O4S Li1 1.909(15) . ?
C13S C14S 1.499(12) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.464(13) . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C15S C16S 1.464(13) . ?
C15S H15B 0.9900 . ?
C15S H15C 0.9900 . ?
C16S H16B 0.9900 . ?
C16S H16C 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
O1 Y1 N3 106.72(15) . . ?
O1 Y1 N2 165.41(15) . . ?
N3 Y1 N2 70.73(15) . . ?
O1 Y1 N4 103.54(15) . . ?
N3 Y1 N4 96.27(15) . . ?
N2 Y1 N4 91.05(15) . . ?
O1 Y1 N1 111.92(15) . . ?
N3 Y1 N1 101.31(16) . . ?
N2 Y1 N1 56.03(15) . . ?
N4 Y1 N1 133.35(14) . . ?
O1 Y1 N5 108.34(14) . . ?
N3 Y1 N5 138.91(15) . . ?
N2 Y1 N5 80.20(15) . . ?
N4 Y1 N5 55.08(15) . . ?
N1 Y1 N5 84.86(14) . . ?
O1 Y1 C1 138.62(16) . . ?
N3 Y1 C1 82.32(15) . . ?
N2 Y1 C1 28.02(15) . . ?
N4 Y1 C1 115.74(15) . . ?
N1 Y1 C1 28.50(15) . . ?
N5 Y1 C1 85.37(14) . . ?
O1 Y1 C24 113.40(15) . . ?
N3 Y1 C24 115.37(16) . . ?
N2 Y1 C24 79.86(15) . . ?
N4 Y1 C24 27.55(14) . . ?
N1 Y1 C24 107.55(15) . . ?
N5 Y1 C24 28.51(14) . . ?
C1 Y1 C24 97.28(15) . . ?
N1 Si1 C19 105.2(3) . . ?
N1 Si1 C20 113.5(3) . . ?
C19 Si1 C20 106.4(4) . . ?
N1 Si1 C18 115.6(3) . . ?
C19 Si1 C18 108.5(3) . . ?
C20 Si1 C18 107.0(3) . . ?
C47 O1 Y1 170.3(4) . . ?
N2 C1 N1 115.2(5) . . ?
N2 C1 C2 122.2(5) . . ?
N1 C1 C2 122.5(5) . . ?
N2 C1 Y1 57.1(3) . . ?
N1 C1 Y1 59.5(3) . . ?
C2 C1 Y1 165.1(4) . . ?
C1 N1 Si1 129.5(4) . . ?
C1 N1 Y1 92.0(3) . . ?
Si1 N1 Y1 136.7(2) . . ?
N3 Si2 C21 116.8(3) . . ?
N3 Si2 C22 107.4(3) . . ?
C21 Si2 C22 105.7(3) . . ?
N3 Si2 C23 111.4(3) . . ?
C21 Si2 C23 107.5(3) . . ?
C22 Si2 C23 107.5(3) . . ?
C1 N2 C8 128.1(5) . . ?
C1 N2 Y1 94.9(3) . . ?
C8 N2 Y1 132.8(3) . . ?
C3 C2 C7 118.4(6) . . ?
C3 C2 C1 120.9(5) . . ?
C7 C2 C1 120.5(5) . . ?
N4 Si3 C42 106.8(3) . . ?
N4 Si3 C43 109.7(3) . . ?
C42 Si3 C43 107.6(3) . . ?
N4 Si3 C41 115.3(3) . . ?
C42 Si3 C41 107.0(3) . . ?
C43 Si3 C41 110.2(3) . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C10 N3 Si2 118.9(4) . . ?
C10 N3 Y1 121.1(3) . . ?
Si2 N3 Y1 119.9(2) . . ?
N6 Si4 C44 105.5(3) . . ?
N6 Si4 C46 112.9(3) . . ?
C44 Si4 C46 110.2(3) . . ?
N6 Si4 C45 110.4(3) . . ?
C44 Si4 C45 109.5(3) . . ?
C46 Si4 C45 108.2(3) . . ?
C24 N4 Si3 131.5(4) . . ?
C24 N4 Y1 94.4(3) . . ?
Si3 N4 Y1 134.1(2) . . ?
C5 C4 C3 121.5(6) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C24 N5 C31 123.5(4) . . ?
C24 N5 Y1 88.8(3) . . ?
C31 N5 Y1 129.3(3) . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C33 N6 Si4 127.6(4) . . ?
C33 N6 H6A 105(4) . . ?
Si4 N6 H6A 124(4) . . ?
C5 C6 C7 119.0(6) . . ?
C5 C6 H6B 120.5 . . ?
C7 C6 H6B 120.5 . . ?
C6 C7 C2 121.3(6) . . ?
C6 C7 H7A 119.4 . . ?
C2 C7 H7A 119.4 . . ?
C17 C8 N2 121.4(5) . . ?
C17 C8 C9 120.6(5) . . ?
N2 C8 C9 117.4(5) . . ?
C14 C9 C8 116.7(5) . . ?
C14 C9 C10 119.0(5) . . ?
C8 C9 C10 124.3(5) . . ?
C11 C10 N3 120.9(5) . . ?
C11 C10 C9 116.3(5) . . ?
N3 C10 C9 122.8(5) . . ?
C10 C11 C12 124.5(6) . . ?
C10 C11 H11A 117.8 . . ?
C12 C11 H11A 117.8 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 119.9(6) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 C9 120.7(5) . . ?
C13 C14 C9 120.6(5) . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C8 C17 C16 120.7(6) . . ?
C8 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 N5 117.6(5) . . ?
N4 C24 C25 122.1(5) . . ?
N5 C24 C25 120.3(5) . . ?
N4 C24 Y1 58.1(3) . . ?
N5 C24 Y1 62.7(3) . . ?
C25 C24 Y1 164.5(4) . . ?
C30 C25 C26 118.7(5) . . ?
C30 C25 C24 120.8(6) . . ?
C26 C25 C24 120.4(5) . . ?
C27 C26 C25 119.7(6) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C30 119.6(7) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C25 C30 C29 121.3(6) . . ?
C25 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C40 C31 N5 120.0(5) . . ?
C40 C31 C32 119.4(5) . . ?
N5 C31 C32 120.0(5) . . ?
C33 C32 C37 117.5(5) . . ?
C33 C32 C31 124.5(5) . . ?
C37 C32 C31 118.0(5) . . ?
C34 C33 N6 118.8(5) . . ?
C34 C33 C32 119.1(5) . . ?
N6 C33 C32 122.0(5) . . ?
C33 C34 C35 122.1(6) . . ?
C33 C34 H34A 119.0 . . ?
C35 C34 H34A 119.0 . . ?
C36 C35 C34 119.7(6) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C35 C36 C37 121.4(6) . . ?
C35 C36 H36A 119.3 . . ?
C37 C36 H36A 119.3 . . ?
C36 C37 C38 121.1(6) . . ?
C36 C37 C32 119.9(5) . . ?
C38 C37 C32 119.0(5) . . ?
C39 C38 C37 121.5(6) . . ?
C39 C38 H38A 119.3 . . ?
C37 C38 H38A 119.3 . . ?
C38 C39 C40 120.4(6) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C31 C40 C39 121.5(6) . . ?
C31 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 C48 110.4(5) . . ?
O1 C47 C49 109.5(5) . . ?
C48 C47 C49 110.7(6) . . ?
O1 C47 C50 109.1(5) . . ?
C48 C47 C50 110.2(6) . . ?
C49 C47 C50 106.9(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C4S O1S C1S 109.4(6) . . ?
C4S O1S Li1 126.7(6) . . ?
C1S O1S Li1 121.2(6) . . ?
O1S C1S C2S 107.4(7) . . ?
O1S C1S H1SA 110.2 . . ?
C2S C1S H1SA 110.2 . . ?
O1S C1S H1SB 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
H1SA C1S H1SB 108.5 . . ?
C1S C2S C3S 104.4(7) . . ?
C1S C2S H2SA 110.9 . . ?
C3S C2S H2SA 110.9 . . ?
C1S C2S H2SB 110.9 . . ?
C3S C2S H2SB 110.9 . . ?
H2SA C2S H2SB 108.9 . . ?
C4S C3S C2S 101.9(8) . . ?
C4S C3S H3SA 111.4 . . ?
C2S C3S H3SA 111.4 . . ?
C4S C3S H3SB 111.4 . . ?
C2S C3S H3SB 111.4 . . ?
H3SA C3S H3SB 109.3 . . ?
O1S C4S C3S 106.0(7) . . ?
O1S C4S H4SA 110.5 . . ?
C3S C4S H4SA 110.5 . . ?
O1S C4S H4SB 110.5 . . ?
C3S C4S H4SB 110.5 . . ?
H4SA C4S H4SB 108.7 . . ?
C5S O2S C8S 104.7(6) . . ?
C5S O2S Li1 123.4(6) . . ?
C8S O2S Li1 122.8(6) . . ?
O2S C5S C6S 102.3(6) . . ?
O2S C5S H5SA 111.3 . . ?
C6S C5S H5SA 111.3 . . ?
O2S C5S H5SB 111.3 . . ?
C6S C5S H5SB 111.3 . . ?
H5SA C5S H5SB 109.2 . . ?
C7S C6S C5S 105.4(6) . . ?
C7S C6S H6SA 110.7 . . ?
C5S C6S H6SA 110.7 . . ?
C7S C6S H6SB 110.7 . . ?
C5S C6S H6SB 110.7 . . ?
H6SA C6S H6SB 108.8 . . ?
C6S C7S C8S 104.5(7) . . ?
C6S C7S H7SA 110.8 . . ?
C8S C7S H7SA 110.8 . . ?
C6S C7S H7SB 110.8 . . ?
C8S C7S H7SB 110.9 . . ?
H7SA C7S H7SB 108.9 . . ?
O2S C8S C7S 103.9(6) . . ?
O2S C8S H8SA 111.0 . . ?
C7S C8S H8SA 111.0 . . ?
O2S C8S H8SB 111.0 . . ?
C7S C8S H8SB 111.0 . . ?
H8SA C8S H8SB 109.0 . . ?
C12S O3S C9S 106.6(6) . . ?
C12S O3S Li1 132.1(6) . . ?
C9S O3S Li1 120.8(6) . . ?
O3S C9S C10S 106.9(8) . . ?
O3S C9S H9SA 110.3 . . ?
C10S C9S H9SA 110.3 . . ?
O3S C9S H9SB 110.3 . . ?
C10S C9S H9SB 110.3 . . ?
H9SA C9S H9SB 108.6 . . ?
C9S C10S C11S 107.1(7) . . ?
C9S C10S H10A 110.3 . . ?
C11S C10S H10A 110.3 . . ?
C9S C10S H10B 110.3 . . ?
C11S C10S H10B 110.3 . . ?
H10A C10S H10B 108.5 . . ?
C10S C11S C12S 105.0(6) . . ?
C10S C11S H11B 110.7 . . ?
C12S C11S H11B 110.7 . . ?
C10S C11S H11C 110.7 . . ?
C12S C11S H11C 110.7 . . ?
H11B C11S H11C 108.8 . . ?
O3S C12S C11S 106.9(6) . . ?
O3S C12S H12B 110.3 . . ?
C11S C12S H12B 110.3 . . ?
O3S C12S H12C 110.3 . . ?
C11S C12S H12C 110.3 . . ?
H12B C12S H12C 108.6 . . ?
C16S O4S C13S 107.0(7) . . ?
C16S O4S Li1 122.2(7) . . ?
C13S O4S Li1 129.2(7) . . ?
O4S C13S C14S 104.2(8) . . ?
O4S C13S H13B 110.9 . . ?
C14S C13S H13B 110.9 . . ?
O4S C13S H13C 110.9 . . ?
C14S C13S H13C 110.9 . . ?
H13B C13S H13C 108.9 . . ?
C15S C14S C13S 107.1(9) . . ?
C15S C14S H14A 110.3 . . ?
C13S C14S H14A 110.3 . . ?
C15S C14S H14B 110.3 . . ?
C13S C14S H14B 110.3 . . ?
H14A C14S H14B 108.5 . . ?
C14S C15S C16S 104.5(10) . . ?
C14S C15S H15B 110.8 . . ?
C16S C15S H15B 110.8 . . ?
C14S C15S H15C 110.8 . . ?
C16S C15S H15C 110.8 . . ?
H15B C15S H15C 108.9 . . ?
O4S C16S C15S 108.0(9) . . ?
O4S C16S H16B 110.1 . . ?
C15S C16S H16B 110.1 . . ?
O4S C16S H16C 110.1 . . ?
C15S C16S H16C 110.1 . . ?
H16B C16S H16C 108.4 . . ?
O4S Li1 O3S 110.8(7) . . ?
O4S Li1 O1S 111.9(8) . . ?
O3S Li1 O1S 112.5(7) . . ?
O4S Li1 O2S 104.4(6) . . ?
O3S Li1 O2S 104.9(7) . . ?
O1S Li1 O2S 111.8(7) . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_4
_audit_block_doi                 10.5517/ccdc.csd.cc1psppv
_database_code_depnum_ccdc_archive 'CCDC 1572868'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03809G 2017
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H45 Cl N5 Si2 Y'
_chemical_formula_sum            'C29 H45 Cl N5 Si2 Y'
_chemical_formula_weight         644.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7689(6)
_cell_length_b                   11.2424(8)
_cell_length_c                   17.3360(12)
_cell_angle_alpha                87.6876(15)
_cell_angle_beta                 78.3070(15)
_cell_angle_gamma                76.5725(14)
_cell_volume                     1627.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6561
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.43

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.973
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14047
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.862
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7039
_reflns_number_gt                5639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.3500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7039
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.97050(3) 0.19789(2) 0.81834(2) 0.01513(8) Uani 1 1 d . . . . .
Cl1 Cl 1.14340(8) 0.14565(6) 0.92588(4) 0.02472(15) Uani 1 1 d . . . . .
Si1 Si 1.09288(9) 0.46710(6) 0.79804(4) 0.01643(16) Uani 1 1 d . . . . .
Si2 Si 1.30915(9) 0.01993(6) 0.65940(4) 0.01670(15) Uani 1 1 d . . . . .
N1 N 0.9338(3) 0.40014(18) 0.79868(12) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.8758(2) 0.23462(17) 0.70188(11) 0.0143(4) Uani 1 1 d . . . . .
N3 N 1.1186(2) 0.10704(17) 0.69685(12) 0.0151(4) Uani 1 1 d . . . . .
N4 N 0.7161(3) 0.23300(19) 0.92003(12) 0.0208(5) Uani 1 1 d . . . . .
N5 N 0.8603(3) 0.00181(19) 0.83535(12) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.7917(3) 0.4744(2) 0.78241(14) 0.0154(5) Uani 1 1 d . . . . .
C2 C 0.7194(3) 0.5818(2) 0.82522(15) 0.0205(6) Uani 1 1 d . . . . .
H2A H 0.761896 0.599150 0.868613 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5861(3) 0.6655(2) 0.80677(15) 0.0211(6) Uani 1 1 d . . . . .
H3A H 0.540451 0.737583 0.837712 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5215(3) 0.6444(2) 0.74504(15) 0.0205(6) Uani 1 1 d . . . . .
H4A H 0.433368 0.702940 0.732161 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5851(3) 0.5353(2) 0.69982(15) 0.0172(5) Uani 1 1 d . . . . .
C6 C 0.5201(3) 0.5155(2) 0.63435(15) 0.0207(6) Uani 1 1 d . . . . .
H6A H 0.436422 0.577043 0.620025 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5750(3) 0.4101(2) 0.59163(15) 0.0194(6) Uani 1 1 d . . . . .
H7A H 0.531354 0.398760 0.547330 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6972(3) 0.3176(2) 0.61341(14) 0.0172(5) Uani 1 1 d . . . . .
H8A H 0.733004 0.243014 0.584412 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7656(3) 0.3335(2) 0.67593(14) 0.0144(5) Uani 1 1 d . . . . .
C10 C 0.7158(3) 0.4456(2) 0.72025(14) 0.0138(5) Uani 1 1 d . . . . .
C11 C 1.0179(3) 0.1847(2) 0.65902(13) 0.0134(5) Uani 1 1 d . . . . .
C12 C 1.0686(3) 0.2191(2) 0.57499(14) 0.0150(5) Uani 1 1 d . . . . .
C13 C 1.1026(3) 0.3326(2) 0.55609(16) 0.0212(6) Uani 1 1 d . . . . .
H13A H 1.088442 0.391137 0.596483 0.025 Uiso 1 1 calc R U . . .
C14 C 1.1571(3) 0.3607(3) 0.47816(17) 0.0273(6) Uani 1 1 d . . . . .
H14A H 1.181040 0.438133 0.465369 0.033 Uiso 1 1 calc R U . . .
C15 C 1.1767(3) 0.2763(3) 0.41914(16) 0.0289(7) Uani 1 1 d . . . . .
H15A H 1.215345 0.295242 0.365925 0.035 Uiso 1 1 calc R U . . .
C16 C 1.1400(3) 0.1644(3) 0.43760(16) 0.0282(7) Uani 1 1 d . . . . .
H16A H 1.151576 0.106936 0.396932 0.034 Uiso 1 1 calc R U . . .
C17 C 1.0862(3) 0.1356(2) 0.51546(15) 0.0214(6) Uani 1 1 d . . . . .
H17A H 1.061465 0.058274 0.527941 0.026 Uiso 1 1 calc R U . . .
C18 C 1.2785(3) 0.3465(2) 0.76400(16) 0.0209(6) Uani 1 1 d . . . . .
H18A H 1.372491 0.380399 0.762326 0.031 Uiso 1 1 calc R U . . .
H18B H 1.278822 0.318134 0.711236 0.031 Uiso 1 1 calc R U . . .
H18C H 1.281753 0.277556 0.800573 0.031 Uiso 1 1 calc R U . . .
C19 C 1.1102(4) 0.5220(3) 0.89553(16) 0.0288(7) Uani 1 1 d . . . . .
H19A H 1.209509 0.550257 0.889796 0.043 Uiso 1 1 calc R U . . .
H19B H 1.111365 0.454923 0.933452 0.043 Uiso 1 1 calc R U . . .
H19C H 1.018652 0.589700 0.914481 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0891(3) 0.5990(2) 0.72833(16) 0.0227(6) Uani 1 1 d . . . . .
H20A H 1.181806 0.633722 0.728291 0.034 Uiso 1 1 calc R U . . .
H20B H 0.990542 0.661677 0.745115 0.034 Uiso 1 1 calc R U . . .
H20C H 1.093037 0.570519 0.675119 0.034 Uiso 1 1 calc R U . . .
C21 C 1.4416(3) 0.0998(2) 0.58850(16) 0.0230(6) Uani 1 1 d . . . . .
H21A H 1.449994 0.174334 0.613166 0.034 Uiso 1 1 calc R U . . .
H21B H 1.396285 0.121341 0.541214 0.034 Uiso 1 1 calc R U . . .
H21C H 1.548231 0.045659 0.573905 0.034 Uiso 1 1 calc R U . . .
C22 C 1.4070(3) -0.0211(2) 0.74609(16) 0.0248(6) Uani 1 1 d . . . . .
H22A H 1.422740 0.053050 0.768092 0.037 Uiso 1 1 calc R U . . .
H22B H 1.510818 -0.078088 0.729397 0.037 Uiso 1 1 calc R U . . .
H22C H 1.338694 -0.059838 0.786247 0.037 Uiso 1 1 calc R U . . .
C23 C 1.2981(3) -0.1241(2) 0.61329(16) 0.0211(6) Uani 1 1 d . . . . .
H23A H 1.257728 -0.104775 0.564439 0.032 Uiso 1 1 calc R U . . .
H23B H 1.225653 -0.164778 0.649762 0.032 Uiso 1 1 calc R U . . .
H23C H 1.404944 -0.178499 0.601451 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7043(4) 0.1122(2) 0.95707(15) 0.0244(6) Uani 1 1 d . . . . .
H24A H 0.602916 0.122119 0.996285 0.029 Uiso 1 1 calc R U . . .
H24B H 0.793806 0.083173 0.985025 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5719(3) 0.2834(3) 0.88718(17) 0.0289(7) Uani 1 1 d . . . . .
H26A H 0.476199 0.281398 0.927394 0.043 Uiso 1 1 calc R U . . .
H26B H 0.573211 0.234180 0.841550 0.043 Uiso 1 1 calc R U . . .
H26C H 0.570358 0.368031 0.870795 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8327(4) -0.0405(2) 0.76119(15) 0.0249(6) Uani 1 1 d . . . . .
H29A H 0.791393 -0.114786 0.770933 0.037 Uiso 1 1 calc R U . . .
H29B H 0.933614 -0.058380 0.722565 0.037 Uiso 1 1 calc R U . . .
H29C H 0.754591 0.023366 0.740709 0.037 Uiso 1 1 calc R U . . .
C28 C 0.9853(4) -0.0932(2) 0.86161(17) 0.0269(6) Uani 1 1 d . . . . .
H28A H 0.953088 -0.171449 0.865920 0.040 Uiso 1 1 calc R U . . .
H28B H 0.999923 -0.070225 0.913101 0.040 Uiso 1 1 calc R U . . .
H28C H 1.086086 -0.101212 0.823290 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7236(4) 0.3177(3) 0.98166(16) 0.0275(6) Uani 1 1 d . . . . .
H27A H 0.624116 0.331282 1.021275 0.041 Uiso 1 1 calc R U . . .
H27B H 0.737619 0.395885 0.957641 0.041 Uiso 1 1 calc R U . . .
H27C H 0.814206 0.282047 1.006833 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7097(3) 0.0183(2) 0.89614(16) 0.0252(6) Uani 1 1 d . . . . .
H25A H 0.703083 -0.060784 0.922278 0.030 Uiso 1 1 calc R U . . .
H25B H 0.616522 0.044864 0.870410 0.030 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
Y1 N1 2.243(2) . ?
Y1 N2 2.3215(19) . ?
Y1 N3 2.370(2) . ?
Y1 N4 2.509(2) . ?
Y1 N5 2.589(2) . ?
Y1 Cl1 2.6006(7) . ?
Y1 C11 2.713(2) . ?
Y1 Si1 3.4212(7) . ?
Si1 N1 1.730(2) . ?
Si1 C18 1.868(3) . ?
Si1 C19 1.869(3) . ?
Si1 C20 1.873(3) . ?
Si2 N3 1.739(2) . ?
Si2 C23 1.866(3) . ?
Si2 C21 1.866(3) . ?
Si2 C22 1.868(3) . ?
N1 C1 1.404(3) . ?
N2 C11 1.324(3) . ?
N2 C9 1.417(3) . ?
N3 C11 1.343(3) . ?
N4 C26 1.476(3) . ?
N4 C27 1.481(3) . ?
N4 C24 1.495(3) . ?
N5 C29 1.472(3) . ?
N5 C28 1.473(3) . ?
N5 C25 1.492(4) . ?
C1 C2 1.392(3) . ?
C1 C10 1.458(3) . ?
C2 C3 1.404(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.360(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.418(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.416(4) . ?
C5 C10 1.434(3) . ?
C6 C7 1.359(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.377(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.434(3) . ?
C11 C12 1.497(3) . ?
C12 C17 1.385(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.388(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 C25 1.510(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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
N1 Y1 N2 74.14(7) . . ?
N1 Y1 N3 105.18(7) . . ?
N2 Y1 N3 57.64(7) . . ?
N1 Y1 N4 89.98(7) . . ?
N2 Y1 N4 102.09(7) . . ?
N3 Y1 N4 148.26(7) . . ?
N1 Y1 N5 150.27(7) . . ?
N2 Y1 N5 88.48(7) . . ?
N3 Y1 N5 84.34(7) . . ?
N4 Y1 N5 69.93(7) . . ?
N1 Y1 Cl1 106.55(5) . . ?
N2 Y1 Cl1 166.17(5) . . ?
N3 Y1 Cl1 109.70(5) . . ?
N4 Y1 Cl1 91.74(5) . . ?
N5 Y1 Cl1 96.08(5) . . ?
N1 Y1 C11 84.32(7) . . ?
N2 Y1 C11 29.19(7) . . ?
N3 Y1 C11 29.67(7) . . ?
N4 Y1 C11 130.24(7) . . ?
N5 Y1 C11 92.12(7) . . ?
Cl1 Y1 C11 137.21(6) . . ?
N1 Y1 Si1 26.44(6) . . ?
N2 Y1 Si1 90.32(5) . . ?
N3 Y1 Si1 97.74(5) . . ?
N4 Y1 Si1 107.19(5) . . ?
N5 Y1 Si1 176.55(5) . . ?
Cl1 Y1 Si1 85.83(2) . . ?
C11 Y1 Si1 88.39(5) . . ?
N1 Si1 C18 106.43(11) . . ?
N1 Si1 C19 115.91(12) . . ?
C18 Si1 C19 106.14(13) . . ?
N1 Si1 C20 111.33(11) . . ?
C18 Si1 C20 109.09(12) . . ?
C19 Si1 C20 107.66(13) . . ?
N1 Si1 Y1 35.26(7) . . ?
C18 Si1 Y1 75.12(8) . . ?
C19 Si1 Y1 110.62(10) . . ?
C20 Si1 Y1 138.43(9) . . ?
N3 Si2 C23 110.81(11) . . ?
N3 Si2 C21 115.55(11) . . ?
C23 Si2 C21 109.37(12) . . ?
N3 Si2 C22 105.79(11) . . ?
C23 Si2 C22 108.43(12) . . ?
C21 Si2 C22 106.54(13) . . ?
C1 N1 Si1 118.01(16) . . ?
C1 N1 Y1 123.59(16) . . ?
Si1 N1 Y1 118.30(10) . . ?
C11 N2 C9 123.5(2) . . ?
C11 N2 Y1 92.04(14) . . ?
C9 N2 Y1 132.81(15) . . ?
C11 N3 Si2 128.96(17) . . ?
C11 N3 Y1 89.49(14) . . ?
Si2 N3 Y1 138.21(11) . . ?
C26 N4 C27 108.8(2) . . ?
C26 N4 C24 109.2(2) . . ?
C27 N4 C24 108.6(2) . . ?
C26 N4 Y1 113.38(16) . . ?
C27 N4 Y1 109.65(16) . . ?
C24 N4 Y1 107.17(16) . . ?
C29 N5 C28 107.9(2) . . ?
C29 N5 C25 109.3(2) . . ?
C28 N5 C25 109.1(2) . . ?
C29 N5 Y1 112.87(15) . . ?
C28 N5 Y1 105.69(16) . . ?
C25 N5 Y1 111.81(15) . . ?
C2 C1 N1 120.0(2) . . ?
C2 C1 C10 117.3(2) . . ?
N1 C1 C10 122.7(2) . . ?
C1 C2 C3 122.6(2) . . ?
C1 C2 H2A 118.7 . . ?
C3 C2 H2A 118.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 C10 120.1(2) . . ?
C4 C5 C10 119.9(2) . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C8 119.6(2) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 N2 120.0(2) . . ?
C8 C9 C10 120.8(2) . . ?
N2 C9 C10 118.9(2) . . ?
C5 C10 C9 116.8(2) . . ?
C5 C10 C1 118.8(2) . . ?
C9 C10 C1 124.4(2) . . ?
N2 C11 N3 116.0(2) . . ?
N2 C11 C12 122.3(2) . . ?
N3 C11 C12 121.5(2) . . ?
N2 C11 Y1 58.77(12) . . ?
N3 C11 Y1 60.84(12) . . ?
C12 C11 Y1 158.04(16) . . ?
C17 C12 C13 119.5(2) . . ?
C17 C12 C11 119.7(2) . . ?
C13 C12 C11 120.8(2) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C12 C17 C16 120.2(2) . . ?
C12 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 111.3(2) . . ?
N4 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N4 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C25 C24 111.0(2) . . ?
N5 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
N5 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?

_refine_diff_density_max         0.922
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_3SM
_audit_block_doi                 10.5517/ccdc.csd.cc1pspms
_database_code_depnum_ccdc_archive 'CCDC 1572866'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03809G 2017
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H59 Cl N6 Si4 Sm, C12 H30 Li O6, C4 H10 O2'
_chemical_formula_sum            'C62 H99 Cl Li N6 O8 Si4 Sm'
_chemical_formula_weight         1361.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4061(4)
_cell_length_b                   27.5182(9)
_cell_length_c                   20.9997(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.3740(10)
_cell_angle_gamma                90
_cell_volume                     7137.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5932
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.40

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             2860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.979
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_process_details   
;
SADABS 2016/2: L. Krause et al., J. Appl. Cryst., 2015, 48, 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56772
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.948
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12602
_reflns_number_gt                9540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12602
_refine_ls_number_parameters     868
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sm1 Sm 0.22317(2) 0.19454(2) 0.09125(2) 0.03417(7) Uani 1 1 d . . . . .
Li1 Li 0.3306(10) -0.0893(5) 0.3496(6) 0.0786(14) Uani 1 1 d . . . . .
Cl1 Cl 0.22292(14) 0.29094(5) 0.11337(7) 0.0591(4) Uani 1 1 d . . . . .
Si1 Si 0.09977(13) 0.34012(5) -0.06531(8) 0.0547(4) Uani 1 1 d . . . . .
Si2 Si 0.46085(10) 0.19461(5) -0.01264(7) 0.0398(3) Uani 1 1 d . . . . .
Si3 Si 0.37056(14) 0.16890(5) 0.23521(7) 0.0515(4) Uani 1 1 d . . . . .
Si4 Si -0.07832(17) 0.18165(10) 0.12544(12) 0.0457(7) Uani 0.636(4) 1 d D . P A
1
Si4' Si -0.0612(3) 0.18553(19) 0.1490(2) 0.0627(16) Uani 0.364(4) 1 d D . P A 2
N1 N 0.0669(3) 0.27921(16) -0.0668(2) 0.0529(12) Uani 1 1 d . . . . .
H1A H 0.122051 0.259718 -0.056731 0.064 Uiso 1 1 calc R U . . .
N2 N 0.1457(3) 0.19121(14) -0.0242(2) 0.0381(9) Uani 1 1 d . . . . .
N3 N 0.3257(3) 0.18687(13) -0.0004(2) 0.0367(9) Uani 1 1 d . . . . .
N4 N 0.3507(3) 0.15117(14) 0.15685(18) 0.0382(9) Uani 1 1 d . . . . .
N5 N 0.1804(3) 0.11022(14) 0.08553(18) 0.0353(9) Uani 1 1 d . . . . .
N6 N 0.0486(3) 0.15968(15) 0.1136(2) 0.0440(10) Uani 1 1 d D . . . .
C1 C -0.0323(4) 0.2551(2) -0.0813(3) 0.0517(14) Uani 1 1 d . . . . .
C2 C -0.1238(4) 0.2820(2) -0.1023(3) 0.0667(18) Uani 1 1 d . . . . .
H2A H -0.118796 0.316384 -0.105500 0.080 Uiso 1 1 calc R U . . .
C3 C -0.2242(4) 0.2587(3) -0.1190(3) 0.0704(19) Uani 1 1 d . . . . .
H3A H -0.285594 0.277805 -0.133157 0.084 Uiso 1 1 calc R U . . .
C4 C -0.2351(4) 0.2100(2) -0.1152(3) 0.0577(15) Uani 1 1 d . . . . .
H4A H -0.303482 0.195162 -0.126003 0.069 Uiso 1 1 calc R U . . .
C5 C -0.1442(4) 0.1815(2) -0.0951(3) 0.0483(13) Uani 1 1 d . . . . .
C6 C -0.1550(4) 0.1301(2) -0.0941(3) 0.0524(14) Uani 1 1 d . . . . .
H6A H -0.223518 0.115691 -0.106221 0.063 Uiso 1 1 calc R U . . .
C7 C -0.0685(4) 0.1012(2) -0.0761(3) 0.0505(13) Uani 1 1 d . . . . .
H7A H -0.076023 0.066858 -0.077195 0.061 Uiso 1 1 calc R U . . .
C8 C 0.0321(4) 0.12227(19) -0.0558(2) 0.0450(12) Uani 1 1 d . . . . .
H8A H 0.091848 0.101702 -0.043286 0.054 Uiso 1 1 calc R U . . .
C9 C 0.0464(4) 0.17164(18) -0.0535(2) 0.0373(11) Uani 1 1 d . . . . .
C10 C -0.0413(4) 0.20327(18) -0.0758(2) 0.0416(12) Uani 1 1 d . . . . .
C11 C 0.2402(4) 0.17693(16) -0.0414(2) 0.0341(10) Uani 1 1 d . . . . .
C12 C 0.2496(4) 0.15259(17) -0.1044(2) 0.0378(11) Uani 1 1 d . . . . .
C13 C 0.2090(4) 0.17469(19) -0.1607(2) 0.0464(13) Uani 1 1 d . . . . .
H13A H 0.171937 0.204834 -0.159349 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2220(4) 0.1531(2) -0.2196(3) 0.0532(14) Uani 1 1 d . . . . .
H14A H 0.196028 0.169082 -0.258058 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2724(5) 0.1085(2) -0.2221(2) 0.0558(15) Uani 1 1 d . . . . .
H15A H 0.279806 0.093518 -0.262209 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3123(4) 0.0855(2) -0.1658(3) 0.0514(14) Uani 1 1 d . . . . .
H16A H 0.347464 0.054925 -0.167363 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3007(4) 0.10731(18) -0.1073(2) 0.0432(12) Uani 1 1 d . . . . .
H17A H 0.327558 0.091428 -0.068936 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2500(4) 0.3412(2) -0.0475(3) 0.0550(15) Uani 1 1 d . . . . .
H18A H 0.283829 0.324794 -0.081903 0.083 Uiso 1 1 calc R U . . .
H18B H 0.269954 0.324471 -0.006903 0.083 Uiso 1 1 calc R U . . .
H18C H 0.275010 0.374989 -0.044259 0.083 Uiso 1 1 calc R U . . .
C19 C 0.0638(6) 0.3697(2) -0.1438(4) 0.076(2) Uani 1 1 d . . . . .
H19A H 0.070792 0.346095 -0.178170 0.113 Uiso 1 1 calc R U . . .
H19B H 0.112566 0.397131 -0.148817 0.113 Uiso 1 1 calc R U . . .
H19C H -0.011073 0.381395 -0.145967 0.113 Uiso 1 1 calc R U . . .
C20 C 0.0329(4) 0.37214(18) -0.0029(4) 0.113(3) Uani 1 1 d . . . . .
H20A H 0.025007 0.406603 -0.014190 0.169 Uiso 1 1 calc R U . . .
H20B H 0.076861 0.368975 0.038137 0.169 Uiso 1 1 calc DR U . . .
H20C H -0.038716 0.357912 0.000499 0.169 Uiso 1 1 calc DR U . . .
C21 C 0.4719(4) 0.2350(2) -0.0832(3) 0.0602(16) Uani 1 1 d . . . . .
H21A H 0.444104 0.217961 -0.122268 0.090 Uiso 1 1 calc R U . . .
H21B H 0.547948 0.243685 -0.085852 0.090 Uiso 1 1 calc R U . . .
H21C H 0.429427 0.264598 -0.078378 0.090 Uiso 1 1 calc R U . . .
C22 C 0.5201(4) 0.2256(2) 0.0615(3) 0.0603(16) Uani 1 1 d . . . . .
H22A H 0.510917 0.205013 0.098650 0.090 Uiso 1 1 calc R U . . .
H22B H 0.483151 0.256713 0.066275 0.090 Uiso 1 1 calc R U . . .
H22C H 0.597398 0.231475 0.058516 0.090 Uiso 1 1 calc R U . . .
C23 C 0.5387(4) 0.13798(18) -0.0236(3) 0.0478(13) Uani 1 1 d . . . . .
H23A H 0.516804 0.124212 -0.065873 0.072 Uiso 1 1 calc R U . . .
H23B H 0.523956 0.114430 0.009527 0.072 Uiso 1 1 calc R U . . .
H23C H 0.616223 0.145430 -0.020184 0.072 Uiso 1 1 calc R U . . .
C24 C 0.4089(3) 0.11113(17) 0.1370(2) 0.0345(10) Uani 1 1 d . . . . .
C25 C 0.5196(4) 0.1070(2) 0.1536(2) 0.0471(13) Uani 1 1 d . . . . .
H25A H 0.554754 0.132591 0.177785 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5826(4) 0.0678(2) 0.1369(3) 0.0508(14) Uani 1 1 d . . . . .
H26A H 0.658297 0.067543 0.149090 0.061 Uiso 1 1 calc R U . . .
C27 C 0.5360(4) 0.03041(19) 0.1037(2) 0.0446(12) Uani 1 1 d . . . . .
H27A H 0.578658 0.003477 0.092968 0.054 Uiso 1 1 calc R U . . .
C28 C 0.4234(4) 0.03107(16) 0.0847(2) 0.0356(11) Uani 1 1 d . . . . .
C29 C 0.3767(4) -0.00947(17) 0.0511(2) 0.0437(12) Uani 1 1 d . . . . .
H29A H 0.421385 -0.035802 0.040740 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2694(4) -0.01110(18) 0.0337(2) 0.0458(13) Uani 1 1 d . . . . .
H30A H 0.238988 -0.038922 0.012050 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2020(4) 0.02788(17) 0.0471(2) 0.0407(12) Uani 1 1 d . . . . .
H31A H 0.126784 0.026271 0.033837 0.049 Uiso 1 1 calc R U . . .
C32 C 0.2437(4) 0.06864(16) 0.07937(19) 0.0328(10) Uani 1 1 d . . . . .
C33 C 0.3575(3) 0.07109(15) 0.10049(19) 0.0295(10) Uani 1 1 d . . . . .
C34 C 0.0872(3) 0.11409(18) 0.1097(2) 0.0373(11) Uani 1 1 d . . . . .
C35 C 0.0299(3) 0.07143(18) 0.1354(2) 0.0375(11) Uani 1 1 d . . . . .
C36 C -0.0530(4) 0.0477(2) 0.1003(2) 0.0570(15) Uani 1 1 d . . . . .
H36A H -0.075887 0.058571 0.058280 0.068 Uiso 1 1 calc R U . . .
C37 C -0.1036(5) 0.0083(2) 0.1250(3) 0.0596(15) Uani 1 1 d . . . . .
H37A H -0.161777 -0.007313 0.100426 0.072 Uiso 1 1 calc R U . . .
C38 C -0.0708(5) -0.0080(2) 0.1836(3) 0.0640(16) Uani 1 1 d . . . . .
H38A H -0.105229 -0.035295 0.200575 0.077 Uiso 1 1 calc R U . . .
C39 C 0.0124(6) 0.0147(3) 0.2191(3) 0.086(2) Uani 1 1 d . U . . .
H39A H 0.037482 0.002308 0.260017 0.103 Uiso 1 1 calc R U . . .
C40 C 0.0605(5) 0.0557(3) 0.1958(3) 0.0699(18) Uani 1 1 d . . . . .
H40A H 0.114634 0.072778 0.221902 0.084 Uiso 1 1 calc R U . . .
C41 C 0.2524(7) 0.2086(2) 0.2496(3) 0.087(2) Uani 1 1 d . . . . .
H41A H 0.256964 0.217906 0.294768 0.130 Uiso 1 1 calc R U . . .
H41B H 0.184913 0.190754 0.238382 0.130 Uiso 1 1 calc R U . . .
H41C H 0.253630 0.237837 0.223018 0.130 Uiso 1 1 calc R U . . .
C42 C 0.3704(5) 0.1152(2) 0.2900(3) 0.0653(17) Uani 1 1 d . . . . .
H42A H 0.382202 0.126257 0.334449 0.098 Uiso 1 1 calc R U . . .
H42B H 0.428502 0.092867 0.280873 0.098 Uiso 1 1 calc R U . . .
H42C H 0.300554 0.098531 0.283226 0.098 Uiso 1 1 calc R U . . .
C43 C 0.4964(7) 0.2054(3) 0.2583(3) 0.093(3) Uani 1 1 d . . . . .
H43A H 0.559716 0.183989 0.260865 0.139 Uiso 1 1 calc R U . . .
H43B H 0.490812 0.220760 0.299986 0.139 Uiso 1 1 calc R U . . .
H43C H 0.504242 0.230625 0.226042 0.139 Uiso 1 1 calc R U . . .
C44 C -0.1020(8) 0.1771(3) 0.2099(3) 0.076(3) Uani 0.636(4) 1 d D U P A 1
H44A H -0.105194 0.142797 0.222129 0.115 Uiso 0.636(4) 1 calc R U P A 1
H44B H -0.170687 0.192959 0.216817 0.115 Uiso 0.636(4) 1 calc R U P A 1
H44C H -0.042800 0.193127 0.236119 0.115 Uiso 0.636(4) 1 calc R U P A 1
C45 C -0.1935(6) 0.1540(3) 0.0763(3) 0.069(2) Uani 0.636(4) 1 d D U P A 1
H45A H -0.203738 0.120484 0.090412 0.104 Uiso 0.636(4) 1 calc R U P A 1
H45B H -0.178592 0.153933 0.031243 0.104 Uiso 0.636(4) 1 calc R U P A 1
H45C H -0.259342 0.172789 0.081008 0.104 Uiso 0.636(4) 1 calc R U P A 1
C46 C -0.0759(8) 0.2466(2) 0.1018(4) 0.076(2) Uani 0.636(4) 1 d D U P A 1
H46A H -0.047843 0.249419 0.059852 0.115 Uiso 0.636(4) 1 calc R U P A 1
H46B H -0.029094 0.264777 0.133560 0.115 Uiso 0.636(4) 1 calc R U P A 1
H46C H -0.149480 0.259833 0.099479 0.115 Uiso 0.636(4) 1 calc R U P A 1
C44' C -0.1385(11) 0.2146(4) 0.0799(4) 0.104(4) Uani 0.364(4) 1 d D U P A 2
H44D H -0.195427 0.235156 0.094915 0.156 Uiso 0.364(4) 1 calc R U P A 2
H44E H -0.171551 0.189442 0.051269 0.156 Uiso 0.364(4) 1 calc R U P A 2
H44F H -0.089718 0.234525 0.056707 0.156 Uiso 0.364(4) 1 calc R U P A 2
C45' C -0.0236(9) 0.2346(3) 0.2083(4) 0.057(3) Uani 0.364(4) 1 d D U P A 2
H45D H 0.027569 0.256894 0.190742 0.086 Uiso 0.364(4) 1 calc R U P A 2
H45E H 0.010149 0.220111 0.247909 0.086 Uiso 0.364(4) 1 calc R U P A 2
H45F H -0.088753 0.252438 0.217358 0.086 Uiso 0.364(4) 1 calc R U P A 2
C46' C -0.1542(9) 0.1446(3) 0.1879(5) 0.098(4) Uani 0.364(4) 1 d D U P A 2
H46D H -0.114873 0.128878 0.224967 0.147 Uiso 0.364(4) 1 calc R U P A 2
H46E H -0.182310 0.119721 0.157281 0.147 Uiso 0.364(4) 1 calc R U P A 2
H46F H -0.214586 0.163514 0.201905 0.147 Uiso 0.364(4) 1 calc R U P A 2
O1S O 0.1915(5) -0.1327(3) 0.3171(4) 0.0868(18) Uani 0.589(4) 1 d D U P B 1
O2S O 0.3974(5) -0.1437(3) 0.2980(5) 0.0978(19) Uani 0.589(4) 1 d D U P B 1
O1S' O 0.1742(7) -0.0924(4) 0.3140(4) 0.095(2) Uani 0.411(4) 1 d D U P B 2
O2S' O 0.3952(6) -0.1589(4) 0.3351(5) 0.083(2) Uani 0.411(4) 1 d D U P B 2
O3S O 0.3424(4) -0.0507(2) 0.2652(2) 0.1104(15) Uani 1 1 d D U . . .
O4S O 0.4685(7) -0.0451(3) 0.3784(3) 0.100(2) Uani 0.589(4) 1 d D U P B 1
O4S' O 0.5002(8) -0.0830(3) 0.3874(4) 0.081(2) Uani 0.411(4) 1 d D U P B 2
O5S O 0.3172(6) -0.11856(19) 0.4431(3) 0.1178(16) Uani 1 1 d D U . . .
O6S O 0.2877(6) -0.0297(3) 0.4097(4) 0.1000(19) Uani 0.589(4) 1 d D U P B 1
O6S' O 0.2128(8) -0.0399(3) 0.3884(4) 0.0754(18) Uani 0.411(4) 1 d D U P B 2
O7S O 0.2479(6) 0.4682(3) 0.1356(4) 0.167(3) Uani 1 1 d D U . . .
O8S O 0.2687(6) 0.5683(2) 0.1382(3) 0.137(2) Uani 1 1 d D U . . .
C1S C 0.0799(5) -0.1201(3) 0.3143(6) 0.126(3) Uani 1 1 d D U . . .
H1SA H 0.072997 -0.085503 0.324374 0.189 Uiso 0.589(4) 1 calc R U P B 1
H1SB H 0.044557 -0.139542 0.345457 0.189 Uiso 0.589(4) 1 calc R U P B 1
H1SC H 0.045392 -0.126468 0.271248 0.189 Uiso 0.589(4) 1 calc R U P B 1
H1SD H 0.032210 -0.105397 0.343632 0.189 Uiso 0.411(4) 1 calc R U P B 2
H1SE H 0.098736 -0.153192 0.328499 0.189 Uiso 0.411(4) 1 calc R U P B 2
H1SF H 0.042676 -0.121081 0.271086 0.189 Uiso 0.411(4) 1 calc R U P B 2
C2S C 0.2147(7) -0.1695(4) 0.2728(5) 0.094(3) Uani 0.589(4) 1 d D U P B 1
H2SA H 0.204898 -0.156384 0.228730 0.113 Uiso 0.589(4) 1 calc R U P B 1
H2SB H 0.163947 -0.197050 0.275586 0.113 Uiso 0.589(4) 1 calc R U P B 1
C2S' C 0.1877(11) -0.0806(5) 0.2484(4) 0.104(3) Uani 0.411(4) 1 d D U P B 2
H2SC H 0.114510 -0.070178 0.230818 0.125 Uiso 0.411(4) 1 calc R U P B 2
H2SD H 0.199323 -0.112547 0.228550 0.125 Uiso 0.411(4) 1 calc R U P B 2
C3S C 0.3329(5) -0.1875(2) 0.2878(4) 0.107(2) Uani 1 1 d D U . . .
H3SA H 0.339444 -0.208171 0.326616 0.128 Uiso 0.589(4) 1 calc R U P B 1
H3SB H 0.356496 -0.206519 0.251583 0.128 Uiso 0.589(4) 1 calc R U P B 1
H3SC H 0.259059 -0.191302 0.300061 0.161 Uiso 0.411(4) 1 calc R U P B 2
H3SD H 0.366446 -0.219599 0.284953 0.161 Uiso 0.411(4) 1 calc R U P B 2
H3SE H 0.330719 -0.171238 0.246236 0.161 Uiso 0.411(4) 1 calc R U P B 2
C4S C 0.5070(4) -0.1558(3) 0.3192(3) 0.0970(19) Uani 1 1 d D U . . .
H4SA H 0.551842 -0.126479 0.319263 0.145 Uiso 0.589(4) 1 calc R U P B 1
H4SB H 0.533816 -0.179950 0.290238 0.145 Uiso 0.589(4) 1 calc R U P B 1
H4SC H 0.510395 -0.169206 0.362560 0.145 Uiso 0.589(4) 1 calc R U P B 1
H4SD H 0.513045 -0.137471 0.279108 0.116 Uiso 0.411(4) 1 calc R U P B 2
H4SE H 0.540182 -0.188301 0.315929 0.116 Uiso 0.411(4) 1 calc R U P B 2
C5S C 0.2656(7) -0.0455(4) 0.2146(4) 0.144(3) Uani 1 1 d D U . . .
H5SA H 0.193617 -0.050236 0.229220 0.216 Uiso 0.589(4) 1 calc R U P B 1
H5SB H 0.277711 -0.069698 0.181809 0.216 Uiso 0.589(4) 1 calc R U P B 1
H5SC H 0.270475 -0.012806 0.196619 0.216 Uiso 0.589(4) 1 calc R U P B 1
H5SD H 0.288065 -0.058430 0.173907 0.173 Uiso 0.411(4) 1 calc R U P B 2
H5SE H 0.237724 -0.011916 0.209064 0.173 Uiso 0.411(4) 1 calc R U P B 2
C6S C 0.4416(6) -0.0240(3) 0.2615(4) 0.127(2) Uani 1 1 d D U . . .
H6SA H 0.428662 0.004780 0.233414 0.152 Uiso 0.589(4) 1 calc R U P B 1
H6SB H 0.496862 -0.044738 0.243928 0.152 Uiso 0.589(4) 1 calc R U P B 1
H6SC H 0.495944 -0.035146 0.295123 0.190 Uiso 0.411(4) 1 calc R U P B 2
H6SD H 0.427893 0.010770 0.267168 0.190 Uiso 0.411(4) 1 calc R U P B 2
H6SE H 0.468251 -0.029305 0.219539 0.190 Uiso 0.411(4) 1 calc R U P B 2
C7S C 0.4809(13) -0.0076(4) 0.3321(4) 0.114(3) Uani 0.589(4) 1 d D U P B 1
H7SA H 0.558067 0.001882 0.334039 0.137 Uiso 0.589(4) 1 calc R U P B 1
H7SB H 0.438919 0.021269 0.343166 0.137 Uiso 0.589(4) 1 calc R U P B 1
C7S' C 0.5560(4) -0.1278(2) 0.3782(3) 0.069(2) Uani 0.411(4) 1 d D U P B 2
H7SC H 0.553194 -0.148395 0.416580 0.083 Uiso 0.411(4) 1 calc R U P B 2
H7SD H 0.632979 -0.120652 0.373203 0.083 Uiso 0.411(4) 1 calc DR U P B 2
C8S C 0.5272(5) -0.0499(3) 0.4395(3) 0.125(3) Uani 1 1 d D U . . .
H8SA H 0.532150 -0.084276 0.451377 0.188 Uiso 0.589(4) 1 calc R U P B 1
H8SB H 0.489849 -0.031986 0.471249 0.188 Uiso 0.589(4) 1 calc R U P B 1
H8SC H 0.600230 -0.036577 0.437906 0.188 Uiso 0.589(4) 1 calc DR U P B 1
H8SD H 0.540667 -0.068176 0.479444 0.188 Uiso 0.411(4) 1 calc R U P B 2
H8SE H 0.467039 -0.027238 0.442899 0.188 Uiso 0.411(4) 1 calc R U P B 2
H8SF H 0.592424 -0.031584 0.431498 0.188 Uiso 0.411(4) 1 calc R U P B 2
C9S C 0.3356(10) -0.1647(3) 0.4691(5) 0.148(4) Uani 1 1 d D U . . .
H9SA H 0.335458 -0.188633 0.434580 0.222 Uiso 1 1 calc R U . . .
H9SB H 0.278295 -0.172669 0.496529 0.222 Uiso 1 1 calc R U . . .
H9SC H 0.405893 -0.165246 0.494621 0.222 Uiso 1 1 calc R U . . .
C10S C 0.2574(4) -0.0935(3) 0.4863(4) 0.163(3) Uani 1 1 d D U . . .
H10A H 0.303301 -0.087808 0.526723 0.196 Uiso 1 1 calc R U . . .
H10B H 0.194544 -0.113425 0.496023 0.196 Uiso 1 1 calc R U . . .
C11S C 0.2176(7) -0.0446(3) 0.4576(3) 0.113(2) Uani 1 1 d D U . . .
H11A H 0.142261 -0.047895 0.437871 0.136 Uiso 0.589(4) 1 calc R U P B 1
H11B H 0.218563 -0.019738 0.491728 0.136 Uiso 0.589(4) 1 calc R U P B 1
H11C H 0.144212 -0.038440 0.470740 0.136 Uiso 0.411(4) 1 calc R U P B 2
H11D H 0.265614 -0.018725 0.476830 0.136 Uiso 0.411(4) 1 calc R U P B 2
C12S C 0.2256(8) 0.0115(2) 0.3852(5) 0.134(3) Uani 1 1 d D U . . .
H12A H 0.215330 0.009654 0.338383 0.201 Uiso 0.589(4) 1 calc R U P B 1
H12B H 0.264284 0.041485 0.398000 0.201 Uiso 0.589(4) 1 calc R U P B 1
H12C H 0.154878 0.011371 0.402404 0.201 Uiso 0.589(4) 1 calc R U P B 1
H12D H 0.181618 0.024075 0.347568 0.201 Uiso 0.411(4) 1 calc R U P B 2
H12E H 0.301939 0.019262 0.381782 0.201 Uiso 0.411(4) 1 calc R U P B 2
H12F H 0.202073 0.026441 0.423888 0.201 Uiso 0.411(4) 1 calc R U P B 2
C13S C 0.2093(3) 0.42756(16) 0.0970(3) 0.196(5) Uani 1 1 d D . . . .
H13B H 0.202930 0.399054 0.124396 0.295 Uiso 1 1 calc R U . . .
H13C H 0.260370 0.420563 0.065352 0.295 Uiso 1 1 calc R U . . .
H13D H 0.138209 0.435340 0.075018 0.295 Uiso 1 1 calc DR U . . .
C14S C 0.1539(7) 0.4973(4) 0.1382(7) 0.202(5) Uani 1 1 d D . . . .
H14B H 0.097072 0.481227 0.160740 0.242 Uiso 1 1 calc R U . . .
H14C H 0.123647 0.508874 0.095570 0.242 Uiso 1 1 calc R U . . .
C15S C 0.2148(8) 0.5368(3) 0.1781(4) 0.152(3) Uani 1 1 d D . . . .
H15B H 0.163074 0.555742 0.201401 0.183 Uiso 1 1 calc R U . . .
H15C H 0.268221 0.521655 0.210037 0.183 Uiso 1 1 calc R U . . .
C16S C 0.3154(8) 0.6092(3) 0.1700(5) 0.127(3) Uani 1 1 d D . . . .
H16B H 0.352275 0.628927 0.139780 0.191 Uiso 1 1 calc R U . . .
H16C H 0.367864 0.598617 0.205032 0.191 Uiso 1 1 calc R U . . .
H16D H 0.258640 0.628594 0.187270 0.191 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
Sm1 N4 2.328(4) . ?
Sm1 N5 2.381(4) . ?
Sm1 N3 2.413(4) . ?
Sm1 N6 2.454(4) . ?
Sm1 N2 2.524(4) . ?
Sm1 Cl1 2.6933(13) . ?
Sm1 C34 2.832(5) . ?
Sm1 C11 2.854(5) . ?
Sm1 Si3 3.4561(15) . ?
Li1 O1S' 2.014(15) . ?
Li1 O2S 2.067(15) . ?
Li1 O3S 2.084(14) . ?
Li1 O2S' 2.109(17) . ?
Li1 O4S 2.140(15) . ?
Li1 O5S 2.143(14) . ?
Li1 O1S 2.157(15) . ?
Li1 O6S 2.165(15) . ?
Li1 O4S' 2.185(15) . ?
Li1 O6S' 2.207(16) . ?
Li1 C2S' 2.648(17) . ?
Si1 N1 1.725(5) . ?
Si1 C20 1.840(7) . ?
Si1 C19 1.855(7) . ?
Si1 C18 1.866(6) . ?
Si2 N3 1.733(4) . ?
Si2 C23 1.859(5) . ?
Si2 C22 1.865(6) . ?
Si2 C21 1.867(6) . ?
Si3 N4 1.712(4) . ?
Si3 C42 1.871(6) . ?
Si3 C41 1.875(7) . ?
Si3 C43 1.882(8) . ?
Si4 N6 1.726(4) . ?
Si4 C44 1.830(6) . ?
Si4 C45 1.848(6) . ?
Si4 C46 1.855(6) . ?
Si4' N6 1.763(6) . ?
Si4' C44' 1.846(8) . ?
Si4' C46' 1.855(8) . ?
Si4' C45' 1.865(7) . ?
N1 C1 1.406(7) . ?
N1 H1A 0.8800 . ?
N2 C11 1.319(6) . ?
N2 C9 1.430(6) . ?
N3 C11 1.330(6) . ?
N4 C24 1.402(6) . ?
N5 C34 1.309(6) . ?
N5 C32 1.400(6) . ?
N6 C34 1.348(6) . ?
C1 C2 1.391(8) . ?
C1 C10 1.437(7) . ?
C2 C3 1.417(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.349(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.405(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.423(8) . ?
C5 C10 1.434(7) . ?
C6 C7 1.361(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.405(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.370(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.437(7) . ?
C11 C12 1.497(7) . ?
C12 C13 1.383(7) . ?
C12 C17 1.402(7) . ?
C13 C14 1.394(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(7) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 C25 1.389(6) . ?
C24 C33 1.455(6) . ?
C25 C26 1.396(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.342(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.417(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.415(7) . ?
C28 C33 1.429(6) . ?
C29 C30 1.348(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.404(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.442(6) . ?
C34 C35 1.498(7) . ?
C35 C40 1.360(7) . ?
C35 C36 1.373(7) . ?
C36 C37 1.378(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.336(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.366(9) . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(9) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
O1S C2S 1.423(8) . ?
O1S C1S 1.423(7) . ?
O2S C4S 1.429(7) . ?
O2S C3S 1.451(8) . ?
O1S' C1S 1.397(8) . ?
O1S' C2S' 1.442(8) . ?
O2S' C3S 1.435(8) . ?
O2S' C4S 1.459(8) . ?
O3S C5S 1.366(7) . ?
O3S C6S 1.442(7) . ?
O4S C8S 1.420(7) . ?
O4S C7S 1.437(8) . ?
O4S' C7S' 1.435(8) . ?
O4S' C8S 1.439(8) . ?
O5S C9S 1.392(7) . ?
O5S C10S 1.405(7) . ?
O6S C12S 1.438(8) . ?
O6S C11S 1.450(8) . ?
O6S' C12S 1.425(8) . ?
O6S' C11S 1.454(8) . ?
O7S C14S 1.418(8) . ?
O7S C13S 1.437(7) . ?
O8S C16S 1.406(8) . ?
O8S C15S 1.415(8) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S H1SD 0.9800 . ?
C1S H1SE 0.9800 . ?
C1S H1SF 0.9800 . ?
C2S C3S 1.553(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S' C5S 1.579(9) . ?
C2S' H2SC 0.9900 . ?
C2S' H2SD 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S H3SC 0.9800 . ?
C3S H3SD 0.9800 . ?
C3S H3SE 0.9800 . ?
C4S C7S' 1.535(7) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S H4SD 0.9900 . ?
C4S H4SE 0.9900 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C5S H5SD 0.9900 . ?
C5S H5SE 0.9900 . ?
C6S C7S 1.582(8) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S H6SC 0.9800 . ?
C6S H6SD 0.9800 . ?
C6S H6SE 0.9800 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S' H7SC 0.9900 . ?
C7S' H7SD 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8S H8SD 0.9800 . ?
C8S H8SE 0.9800 . ?
C8S H8SF 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S C11S 1.537(8) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C13S H13D 0.9800 . ?
C14S C15S 1.530(8) . ?
C14S H14B 0.9900 . ?
C14S H14C 0.9900 . ?
C15S H15B 0.9900 . ?
C15S H15C 0.9900 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C16S H16D 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
N4 Sm1 N5 70.51(13) . . ?
N4 Sm1 N3 92.70(13) . . ?
N5 Sm1 N3 90.36(13) . . ?
N4 Sm1 N6 104.47(14) . . ?
N5 Sm1 N6 55.38(13) . . ?
N3 Sm1 N6 131.21(13) . . ?
N4 Sm1 N2 136.58(13) . . ?
N5 Sm1 N2 81.56(12) . . ?
N3 Sm1 N2 54.04(12) . . ?
N6 Sm1 N2 84.60(13) . . ?
N4 Sm1 Cl1 114.49(10) . . ?
N5 Sm1 Cl1 164.75(10) . . ?
N3 Sm1 Cl1 103.46(9) . . ?
N6 Sm1 Cl1 109.68(10) . . ?
N2 Sm1 Cl1 101.23(9) . . ?
N4 Sm1 C34 84.21(13) . . ?
N5 Sm1 C34 27.38(13) . . ?
N3 Sm1 C34 113.95(13) . . ?
N6 Sm1 C34 28.41(13) . . ?
N2 Sm1 C34 85.68(12) . . ?
Cl1 Sm1 C34 137.40(10) . . ?
N4 Sm1 C11 112.46(13) . . ?
N5 Sm1 C11 79.74(13) . . ?
N3 Sm1 C11 27.67(12) . . ?
N6 Sm1 C11 105.52(13) . . ?
N2 Sm1 C11 27.52(12) . . ?
Cl1 Sm1 C11 109.69(9) . . ?
C34 Sm1 C11 95.75(13) . . ?
N4 Sm1 Si3 26.23(9) . . ?
N5 Sm1 Si3 86.70(9) . . ?
N3 Sm1 Si3 113.85(9) . . ?
N6 Sm1 Si3 99.04(10) . . ?
N2 Sm1 Si3 162.80(9) . . ?
Cl1 Sm1 Si3 93.40(4) . . ?
C34 Sm1 Si3 89.66(9) . . ?
C11 Sm1 Si3 137.50(9) . . ?
O1S' Li1 O3S 81.2(5) . . ?
O2S Li1 O3S 81.9(6) . . ?
O1S' Li1 O2S' 105.9(7) . . ?
O3S Li1 O2S' 106.3(7) . . ?
O2S Li1 O4S 102.1(6) . . ?
O3S Li1 O4S 80.4(5) . . ?
O1S' Li1 O5S 99.8(6) . . ?
O2S Li1 O5S 106.1(6) . . ?
O3S Li1 O5S 171.5(8) . . ?
O2S' Li1 O5S 81.6(5) . . ?
O4S Li1 O5S 94.8(6) . . ?
O2S Li1 O1S 77.3(5) . . ?
O3S Li1 O1S 97.5(6) . . ?
O4S Li1 O1S 177.9(7) . . ?
O5S Li1 O1S 87.3(5) . . ?
O2S Li1 O6S 170.6(7) . . ?
O3S Li1 O6S 98.7(6) . . ?
O4S Li1 O6S 68.8(5) . . ?
O5S Li1 O6S 73.0(5) . . ?
O1S Li1 O6S 111.8(6) . . ?
O1S' Li1 O4S' 177.8(8) . . ?
O3S Li1 O4S' 97.3(6) . . ?
O2S' Li1 O4S' 76.0(5) . . ?
O5S Li1 O4S' 81.5(5) . . ?
O1S' Li1 O6S' 61.0(5) . . ?
O3S Li1 O6S' 95.9(6) . . ?
O2S' Li1 O6S' 152.4(7) . . ?
O5S Li1 O6S' 77.4(5) . . ?
O4S' Li1 O6S' 117.7(7) . . ?
O1S' Li1 C2S' 32.6(3) . . ?
O3S Li1 C2S' 50.6(4) . . ?
O2S' Li1 C2S' 101.6(6) . . ?
O5S Li1 C2S' 131.8(6) . . ?
O4S' Li1 C2S' 146.5(7) . . ?
O6S' Li1 C2S' 79.9(5) . . ?
N1 Si1 C20 110.9(3) . . ?
N1 Si1 C19 111.9(3) . . ?
C20 Si1 C19 109.6(3) . . ?
N1 Si1 C18 104.5(2) . . ?
C20 Si1 C18 111.0(3) . . ?
C19 Si1 C18 108.9(3) . . ?
N3 Si2 C23 115.9(2) . . ?
N3 Si2 C22 104.1(2) . . ?
C23 Si2 C22 108.6(3) . . ?
N3 Si2 C21 109.6(2) . . ?
C23 Si2 C21 108.9(3) . . ?
C22 Si2 C21 109.7(3) . . ?
N4 Si3 C42 111.0(2) . . ?
N4 Si3 C41 106.0(2) . . ?
C42 Si3 C41 108.4(3) . . ?
N4 Si3 C43 116.2(3) . . ?
C42 Si3 C43 108.2(3) . . ?
C41 Si3 C43 106.8(4) . . ?
N4 Si3 Sm1 36.94(13) . . ?
C42 Si3 Sm1 131.9(2) . . ?
C41 Si3 Sm1 70.37(19) . . ?
C43 Si3 Sm1 118.3(2) . . ?
N6 Si4 C44 110.3(4) . . ?
N6 Si4 C45 116.3(3) . . ?
C44 Si4 C45 109.1(4) . . ?
N6 Si4 C46 105.1(4) . . ?
C44 Si4 C46 109.5(4) . . ?
C45 Si4 C46 106.2(4) . . ?
N6 Si4' C44' 102.0(5) . . ?
N6 Si4' C46' 118.5(5) . . ?
C44' Si4' C46' 108.1(5) . . ?
N6 Si4' C45' 114.8(4) . . ?
C44' Si4' C45' 106.9(5) . . ?
C46' Si4' C45' 105.9(4) . . ?
C1 N1 Si1 131.5(4) . . ?
C1 N1 H1A 114.2 . . ?
Si1 N1 H1A 114.2 . . ?
C11 N2 C9 121.5(4) . . ?
C11 N2 Sm1 90.3(3) . . ?
C9 N2 Sm1 131.5(3) . . ?
C11 N3 Si2 130.7(3) . . ?
C11 N3 Sm1 94.9(3) . . ?
Si2 N3 Sm1 134.2(2) . . ?
C24 N4 Si3 118.5(3) . . ?
C24 N4 Sm1 124.6(3) . . ?
Si3 N4 Sm1 116.8(2) . . ?
C34 N5 C32 128.7(4) . . ?
C34 N5 Sm1 95.9(3) . . ?
C32 N5 Sm1 132.6(3) . . ?
C34 N6 Si4 132.0(3) . . ?
C34 N6 Si4' 134.0(4) . . ?
C34 N6 Sm1 91.6(3) . . ?
Si4 N6 Sm1 136.4(2) . . ?
Si4' N6 Sm1 130.8(3) . . ?
C2 C1 N1 119.3(5) . . ?
C2 C1 C10 119.2(5) . . ?
N1 C1 C10 121.6(4) . . ?
C1 C2 C3 120.6(6) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 C10 121.4(5) . . ?
C6 C5 C10 119.6(5) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C8 119.9(5) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 121.9(5) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 N2 119.5(4) . . ?
C8 C9 C10 119.8(4) . . ?
N2 C9 C10 120.5(4) . . ?
C5 C10 C1 117.7(5) . . ?
C5 C10 C9 117.8(5) . . ?
C1 C10 C9 124.5(4) . . ?
N2 C11 N3 115.9(4) . . ?
N2 C11 C12 121.3(4) . . ?
N3 C11 C12 122.7(4) . . ?
N2 C11 Sm1 62.2(2) . . ?
N3 C11 Sm1 57.4(2) . . ?
C12 C11 Sm1 163.2(3) . . ?
C13 C12 C17 118.9(5) . . ?
C13 C12 C11 120.5(4) . . ?
C17 C12 C11 120.6(4) . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C12 120.6(5) . . ?
C16 C17 H17A 119.7 . . ?
C12 C17 H17A 119.7 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N4 120.9(4) . . ?
C25 C24 C33 116.4(4) . . ?
N4 C24 C33 122.6(4) . . ?
C24 C25 C26 124.3(5) . . ?
C24 C25 H25A 117.8 . . ?
C26 C25 H25A 117.8 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 118.5(4) . . ?
C29 C28 C33 120.4(4) . . ?
C27 C28 C33 121.0(4) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 120.7(4) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C32 C31 C30 121.0(4) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C31 C32 N5 121.3(4) . . ?
C31 C32 C33 119.9(4) . . ?
N5 C32 C33 118.4(4) . . ?
C28 C33 C32 117.3(4) . . ?
C28 C33 C24 118.2(4) . . ?
C32 C33 C24 124.5(4) . . ?
N5 C34 N6 115.5(4) . . ?
N5 C34 C35 122.8(4) . . ?
N6 C34 C35 121.6(4) . . ?
N5 C34 Sm1 56.8(2) . . ?
N6 C34 Sm1 60.0(2) . . ?
C35 C34 Sm1 166.0(3) . . ?
C40 C35 C36 118.6(5) . . ?
C40 C35 C34 119.0(4) . . ?
C36 C35 C34 122.5(4) . . ?
C35 C36 C37 121.1(5) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 119.9(6) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C40 120.5(6) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C35 C40 C39 119.7(5) . . ?
C35 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4' C44' H44D 109.5 . . ?
Si4' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
Si4' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
Si4' C45' H45D 109.5 . . ?
Si4' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
Si4' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
Si4' C46' H46D 109.5 . . ?
Si4' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
Si4' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C2S O1S C1S 113.7(7) . . ?
C2S O1S Li1 113.4(6) . . ?
C1S O1S Li1 128.6(7) . . ?
C4S O2S C3S 110.4(6) . . ?
C4S O2S Li1 115.0(7) . . ?
C3S O2S Li1 115.9(6) . . ?
C1S O1S' C2S' 107.5(9) . . ?
C1S O1S' Li1 143.0(9) . . ?
C2S' O1S' Li1 98.7(8) . . ?
C3S O2S' C4S 109.6(7) . . ?
C3S O2S' Li1 114.3(7) . . ?
C4S O2S' Li1 111.3(7) . . ?
C5S O3S C6S 116.1(6) . . ?
C5S O3S Li1 128.0(6) . . ?
C6S O3S Li1 115.8(5) . . ?
C8S O4S C7S 126.8(8) . . ?
C8S O4S Li1 122.2(6) . . ?
C7S O4S Li1 110.5(7) . . ?
C7S' O4S' C8S 124.5(7) . . ?
C7S' O4S' Li1 110.1(6) . . ?
C8S O4S' Li1 118.3(7) . . ?
C9S O5S C10S 105.7(7) . . ?
C9S O5S Li1 132.7(7) . . ?
C10S O5S Li1 119.8(6) . . ?
C12S O6S C11S 97.8(7) . . ?
C12S O6S Li1 122.8(7) . . ?
C11S O6S Li1 112.7(6) . . ?
C12S O6S' C11S 98.2(7) . . ?
C12S O6S' Li1 120.8(8) . . ?
C11S O6S' Li1 110.3(7) . . ?
C14S O7S C13S 103.2(6) . . ?
C16S O8S C15S 113.9(8) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S' C1S H1SD 109.5 . . ?
O1S' C1S H1SE 109.5 . . ?
H1SD C1S H1SE 109.5 . . ?
O1S' C1S H1SF 109.5 . . ?
H1SD C1S H1SF 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
O1S C2S C3S 109.8(7) . . ?
O1S C2S H2SA 109.7 . . ?
C3S C2S H2SA 109.7 . . ?
O1S C2S H2SB 109.7 . . ?
C3S C2S H2SB 109.7 . . ?
H2SA C2S H2SB 108.2 . . ?
O1S' C2S' C5S 134.3(10) . . ?
O1S' C2S' Li1 48.8(6) . . ?
C5S C2S' Li1 91.4(7) . . ?
O1S' C2S' H2SC 103.6 . . ?
C5S C2S' H2SC 103.6 . . ?
Li1 C2S' H2SC 147.9 . . ?
O1S' C2S' H2SD 103.6 . . ?
C5S C2S' H2SD 103.6 . . ?
Li1 C2S' H2SD 98.3 . . ?
H2SC C2S' H2SD 105.3 . . ?
O2S C3S C2S 105.2(6) . . ?
O2S C3S H3SA 110.7 . . ?
C2S C3S H3SA 110.7 . . ?
O2S C3S H3SB 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 108.8 . . ?
O2S' C3S H3SC 109.5 . . ?
O2S' C3S H3SD 109.5 . . ?
H3SC C3S H3SD 109.5 . . ?
O2S' C3S H3SE 109.5 . . ?
H3SC C3S H3SE 109.5 . . ?
H3SD C3S H3SE 109.5 . . ?
O2S' C4S C7S' 99.1(5) . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O2S' C4S H4SD 112.0 . . ?
C7S' C4S H4SD 112.0 . . ?
O2S' C4S H4SE 112.0 . . ?
C7S' C4S H4SE 112.0 . . ?
H4SD C4S H4SE 109.6 . . ?
O3S C5S C2S' 89.9(7) . . ?
O3S C5S H5SA 109.5 . . ?
O3S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
O3S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O3S C5S H5SD 113.7 . . ?
C2S' C5S H5SD 113.7 . . ?
O3S C5S H5SE 113.7 . . ?
C2S' C5S H5SE 113.7 . . ?
H5SD C5S H5SE 110.9 . . ?
O3S C6S C7S 106.5(7) . . ?
O3S C6S H6SA 110.4 . . ?
C7S C6S H6SA 110.4 . . ?
O3S C6S H6SB 110.4 . . ?
C7S C6S H6SB 110.4 . . ?
H6SA C6S H6SB 108.6 . . ?
O3S C6S H6SC 109.5 . . ?
O3S C6S H6SD 109.5 . . ?
H6SC C6S H6SD 109.5 . . ?
O3S C6S H6SE 109.5 . . ?
H6SC C6S H6SE 109.5 . . ?
H6SD C6S H6SE 109.5 . . ?
O4S C7S C6S 112.8(8) . . ?
O4S C7S H7SA 109.0 . . ?
C6S C7S H7SA 109.0 . . ?
O4S C7S H7SB 109.0 . . ?
C6S C7S H7SB 109.0 . . ?
H7SA C7S H7SB 107.8 . . ?
O4S' C7S' C4S 112.4(6) . . ?
O4S' C7S' H7SC 109.1 . . ?
C4S C7S' H7SC 109.1 . . ?
O4S' C7S' H7SD 109.1 . . ?
C4S C7S' H7SD 109.1 . . ?
H7SC C7S' H7SD 107.9 . . ?
O4S C8S H8SA 109.5 . . ?
O4S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
O4S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
O4S' C8S H8SD 109.5 . . ?
O4S' C8S H8SE 109.5 . . ?
H8SD C8S H8SE 109.5 . . ?
O4S' C8S H8SF 109.5 . . ?
H8SD C8S H8SF 109.5 . . ?
H8SE C8S H8SF 109.5 . . ?
O5S C9S H9SA 109.5 . . ?
O5S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
O5S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O5S C10S C11S 110.3(6) . . ?
O5S C10S H10A 109.6 . . ?
C11S C10S H10A 109.6 . . ?
O5S C10S H10B 109.6 . . ?
C11S C10S H10B 109.6 . . ?
H10A C10S H10B 108.1 . . ?
O6S C11S C10S 109.1(6) . . ?
O6S' C11S C10S 116.8(7) . . ?
O6S C11S H11A 109.9 . . ?
C10S C11S H11A 109.9 . . ?
O6S C11S H11B 109.9 . . ?
C10S C11S H11B 109.9 . . ?
H11A C11S H11B 108.3 . . ?
O6S' C11S H11C 108.1 . . ?
C10S C11S H11C 108.1 . . ?
O6S' C11S H11D 108.1 . . ?
C10S C11S H11D 108.1 . . ?
H11C C11S H11D 107.3 . . ?
O6S C12S H12A 109.5 . . ?
O6S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
O6S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
O6S' C12S H12D 109.5 . . ?
O6S' C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
O6S' C12S H12F 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
O7S C13S H13B 109.5 . . ?
O7S C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
O7S C13S H13D 109.5 . . ?
H13B C13S H13D 109.5 . . ?
H13C C13S H13D 109.5 . . ?
O7S C14S C15S 93.3(7) . . ?
O7S C14S H14B 113.1 . . ?
C15S C14S H14B 113.1 . . ?
O7S C14S H14C 113.1 . . ?
C15S C14S H14C 113.1 . . ?
H14B C14S H14C 110.4 . . ?
O8S C15S C14S 110.3(8) . . ?
O8S C15S H15B 109.6 . . ?
C14S C15S H15B 109.6 . . ?
O8S C15S H15C 109.6 . . ?
C14S C15S H15C 109.6 . . ?
H15B C15S H15C 108.1 . . ?
O8S C16S H16B 109.5 . . ?
O8S C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
O8S C16S H16D 109.5 . . ?
H16B C16S H16D 109.5 . . ?
H16C C16S H16D 109.5 . . ?

_refine_diff_density_max         1.812
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.133

