# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_LuNSiHMe2Dipp
_database_code_depnum_ccdc_archive 'CCDC 1838230'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H72 Lu N3 Si3'
_chemical_formula_iupac          ?
_chemical_formula_weight         878.26

_chemical_melting_point          ?

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

_cell_length_a                   12.4709(4)
_cell_length_b                   20.2287(6)
_cell_length_c                   36.0755(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.1168(19)
_cell_angle_gamma                90
_cell_volume                     9100.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9233
_cell_measurement_theta_min      3.2817
_cell_measurement_theta_max      60.0334
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3664

_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;

SADABS (Spek A. L., 2015) was used for an absorption correction and scalling
of observed data
;
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_T_max  0.7518
_exptl_special_details           
;

Crystal suitable for X--ray structure determination was selected under the
polarizing microscope, covered with Paratone oil and mounted on a goniometer
head using Mitegen cryoloop. Experiment was performed at the low temperature.
QUINN software was used to calculate optimal data collection strategy. Data
were collected till resolution of 0.81 Α and were truncated with XPREP till
actual observed resolution.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'ω and φ scans, narrow frame width'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            144050
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         60.15
_diffrn_reflns_theta_full        60.15
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier map.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atoms belonged to Si-atoms and C40, C89 were found objectively on 
a difference Fourier map and were refined in anisotropic approximation with
related displacement factors.
All other hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             13526
_reflns_number_gt                13133
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1016
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         13526
_refine_ls_number_parameters     944
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+7.2458P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.364
_refine_diff_density_min         -2.457
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 Suite (Bruker AXS Inc. , 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu Lu1 0.78322(2) 0.26481(2) 0.49413(2) 0.01714(8) Uani d . . . 1 . .
Lu Lu2 0.28721(2) 0.30106(2) 0.74101(2) 0.01672(8) Uani d . . . 1 . .
C C1 0.5941(6) 0.3755(4) 0.40776(18) 0.0438(18) Uani d . . . 1 . .
H H1A 0.570638 0.329915 0.403331 0.066 Uiso calc U . R 1 . .
H H1B 0.628015 0.39294 0.385329 0.066 Uiso calc U . R 1 . .
H H1C 0.531915 0.402825 0.414132 0.066 Uiso calc U . R 1 . .
C C2 0.7532(6) 0.4606(3) 0.4490(2) 0.0461(19) Uani d . . . 1 . .
H H2A 0.696897 0.493489 0.453146 0.069 Uiso calc U . R 1 . .
H H2B 0.789679 0.470083 0.425519 0.069 Uiso calc U . R 1 . .
H H2C 0.805233 0.462329 0.469348 0.069 Uiso calc U . R 1 . .
C C3 0.5652(4) 0.3530(2) 0.50925(16) 0.0200(12) Uani d . . . 1 . .
C C4 0.4690(5) 0.3166(3) 0.50472(19) 0.0259(13) Uani d . . . 1 . .
C C5 0.4553(5) 0.2678(3) 0.4737(2) 0.0322(16) Uani d . . . 1 . .
H H5 0.521045 0.270034 0.457902 0.039 Uiso calc U . R 1 . .
C C6 0.4463(6) 0.1966(3) 0.4888(2) 0.0434(19) Uani d . . . 1 . .
H H6A 0.510075 0.186177 0.503592 0.065 Uiso calc U . R 1 . .
H H6B 0.441031 0.165498 0.467994 0.065 Uiso calc U . R 1 . .
H H6C 0.382221 0.192801 0.504287 0.065 Uiso calc U . R 1 . .
C C7 0.3579(6) 0.2838(4) 0.4486(2) 0.0466(18) Uani d . . . 1 . .
H H7A 0.291543 0.277873 0.462706 0.07 Uiso calc U . R 1 . .
H H7B 0.357687 0.253989 0.427176 0.07 Uiso calc U . R 1 . .
H H7C 0.362804 0.329659 0.440001 0.07 Uiso calc U . R 1 . .
C C8 0.3842(5) 0.3270(3) 0.5290(2) 0.0330(15) Uani d . . . 1 . .
H H8 0.319873 0.302466 0.525869 0.04 Uiso calc U . R 1 . .
C C9 0.3916(5) 0.3719(3) 0.5575(2) 0.0364(16) Uani d . . . 1 . .
H H9 0.333328 0.377712 0.574063 0.044 Uiso calc U . R 1 . .
C C10 0.4847(5) 0.4088(3) 0.56181(17) 0.0312(14) Uani d . . . 1 . .
H H10 0.488712 0.440349 0.581242 0.037 Uiso calc U . R 1 . .
C C11 0.5717(4) 0.4007(3) 0.53863(16) 0.0231(12) Uani d . . . 1 . .
C C12 0.6699(5) 0.4442(3) 0.54367(17) 0.0259(13) Uani d . . . 1 . .
H H12 0.72336 0.431114 0.524411 0.031 Uiso calc U . R 1 . .
C C13 0.7222(6) 0.4345(4) 0.58145(18) 0.0431(15) Uani d . . . 1 . .
H H13A 0.672551 0.448625 0.600916 0.065 Uiso calc U . R 1 . .
H H13B 0.787937 0.460964 0.58286 0.065 Uiso calc U . R 1 . .
H H13C 0.739887 0.387698 0.584874 0.065 Uiso calc U . R 1 . .
C C14 0.6431(6) 0.5172(3) 0.5376(2) 0.0452(18) Uani d . . . 1 . .
H H14A 0.618075 0.523737 0.512084 0.068 Uiso calc U . R 1 . .
H H14B 0.707343 0.544031 0.541914 0.068 Uiso calc U . R 1 . .
H H14C 0.586647 0.530653 0.554896 0.068 Uiso calc U . R 1 . .
C C15 1.0547(6) 0.3340(4) 0.5557(2) 0.0453(18) Uani d . . . 1 . .
H H15A 1.018059 0.300038 0.570367 0.068 Uiso calc U . R 1 . .
H H15B 1.051845 0.376316 0.568962 0.068 Uiso calc U . R 1 . .
H H15C 1.12967 0.321178 0.552041 0.068 Uiso calc U . R 1 . .
C C16 1.0553(7) 0.4114(4) 0.4856(2) 0.0472(18) Uani d . . . 1 . .
H H16A 1.127523 0.397458 0.478404 0.071 Uiso calc U . R 1 . .
H H16B 1.060251 0.449622 0.502263 0.071 Uiso calc U . R 1 . .
H H16C 1.014261 0.423575 0.463477 0.071 Uiso calc U . R 1 . .
C C17 1.0321(4) 0.2308(3) 0.46713(15) 0.0198(12) Uani d . . . 1 . .
C C18 1.0595(4) 0.2445(3) 0.43013(16) 0.0236(12) Uani d . . . 1 . .
C C19 1.0185(5) 0.3036(3) 0.40861(16) 0.0286(14) Uani d . . . 1 . .
H H19 0.971453 0.329511 0.425667 0.034 Uiso calc U . R 1 . .
C C20 0.9503(6) 0.2837(4) 0.37521(19) 0.0414(16) Uani d . . . 1 . .
H H20A 0.993805 0.257491 0.358031 0.062 Uiso calc U . R 1 . .
H H20B 0.924308 0.323487 0.362594 0.062 Uiso calc U . R 1 . .
H H20C 0.889069 0.257294 0.383589 0.062 Uiso calc U . R 1 . .
C C21 1.1095(6) 0.3491(4) 0.39646(18) 0.0386(16) Uani d . . . 1 . .
H H21A 1.155553 0.325809 0.378797 0.058 Uiso calc U . R 1 . .
H H21B 1.151842 0.36219 0.418165 0.058 Uiso calc U . R 1 . .
H H21C 1.079396 0.388611 0.38463 0.058 Uiso calc U . R 1 . .
C C22 1.1283(5) 0.2004(3) 0.41124(17) 0.0314(15) Uani d . . . 1 . .
H H22 1.147058 0.209573 0.386253 0.038 Uiso calc U . R 1 . .
C C23 1.1687(5) 0.1447(3) 0.42804(18) 0.0336(15) Uani d . . . 1 . .
H H23 1.213223 0.115108 0.414634 0.04 Uiso calc U . R 1 . .
C C24 1.1436(5) 0.1324(3) 0.46482(18) 0.0335(15) Uani d . . . 1 . .
H H24 1.173446 0.094766 0.476732 0.04 Uiso calc U . R 1 . .
C C25 1.0756(4) 0.1740(3) 0.48476(16) 0.0242(12) Uani d . . . 1 . .
C C26 1.0517(5) 0.1566(3) 0.52484(16) 0.0274(13) Uani d . . . 1 . .
H H26 0.998178 0.189322 0.534273 0.033 Uiso calc U . R 1 . .
C C27 1.1523(6) 0.1625(4) 0.54882(18) 0.0385(15) Uani d . . . 1 . .
H H27A 1.207483 0.132311 0.539507 0.058 Uiso calc U . R 1 . .
H H27B 1.134911 0.151035 0.574502 0.058 Uiso calc U . R 1 . .
H H27C 1.179165 0.208022 0.547836 0.058 Uiso calc U . R 1 . .
C C28 1.0029(6) 0.0875(3) 0.5292(2) 0.0400(16) Uani d . . . 1 . .
H H28A 0.93836 0.08402 0.513792 0.06 Uiso calc U . R 1 . .
H H28B 0.983934 0.080196 0.555237 0.06 Uiso calc U . R 1 . .
H H28C 1.055202 0.05419 0.521401 0.06 Uiso calc U . R 1 . .
C C29 0.6023(5) 0.2480(3) 0.59038(17) 0.0323(14) Uani d . . . 1 . .
H H29A 0.552678 0.262179 0.57083 0.048 Uiso calc U . R 1 . .
H H29B 0.615712 0.284863 0.607361 0.048 Uiso calc U . R 1 . .
H H29C 0.570607 0.211022 0.604108 0.048 Uiso calc U . R 1 . .
C C30 0.8337(5) 0.2011(4) 0.60500(18) 0.0355(16) Uani d . . . 1 . .
H H30A 0.807322 0.165249 0.620782 0.053 Uiso calc U . R 1 . .
H H30B 0.847355 0.240406 0.620211 0.053 Uiso calc U . R 1 . .
H H30C 0.900335 0.187348 0.592911 0.053 Uiso calc U . R 1 . .
C C31 0.7079(5) 0.1120(2) 0.51897(14) 0.0213(11) Uani d . . . 1 . .
C C32 0.6594(5) 0.0655(3) 0.54261(17) 0.0246(12) Uani d . . . 1 . .
C C33 0.6345(5) 0.0780(3) 0.58338(17) 0.0321(14) Uani d . . . 1 . .
H H33 0.657486 0.124306 0.589022 0.038 Uiso calc U . R 1 . .
C C34 0.7000(9) 0.0323(4) 0.6085(2) 0.062(2) Uani d . . . 1 . .
H H34A 0.68257 -0.013844 0.602825 0.094 Uiso calc U . R 1 . .
H H34B 0.682609 0.041527 0.634509 0.094 Uiso calc U . R 1 . .
H H34C 0.776612 0.039917 0.604391 0.094 Uiso calc U . R 1 . .
C C35 0.5158(6) 0.0735(4) 0.5922(2) 0.053(2) Uani d . . . 1 . .
H H35A 0.476026 0.104579 0.576486 0.08 Uiso calc U . R 1 . .
H H35B 0.504132 0.084448 0.618291 0.08 Uiso calc U . R 1 . .
H H35C 0.490488 0.028387 0.587339 0.08 Uiso calc U . R 1 . .
C C36 0.6320(5) 0.0030(3) 0.52904(18) 0.0328(14) Uani d . . . 1 . .
H H36 0.598343 -0.0276 0.545264 0.039 Uiso calc U . R 1 . .
C C37 0.6519(5) -0.0158(3) 0.49332(19) 0.0345(15) Uani d . . . 1 . .
H H37 0.629329 -0.057787 0.484515 0.041 Uiso calc U . R 1 . .
C C38 0.7052(5) 0.0275(3) 0.47032(16) 0.0294(13) Uani d . . . 1 . .
H H38 0.722724 0.014087 0.445829 0.035 Uiso calc U . R 1 . .
C C39 0.7340(5) 0.0907(3) 0.48239(16) 0.0247(12) Uani d . . . 1 . .
C C40 0.7922(5) 0.1359(3) 0.45646(15) 0.0296(13) Uani d . . . 1 . .
H H40A 0.846(6) 0.164(3) 0.4713(19) 0.036 Uiso d U . . 1 . .
C C41 0.8611(6) 0.1016(3) 0.42619(19) 0.0384(15) Uani d . . . 1 . .
H H41A 0.905927 0.0675 0.43767 0.058 Uiso calc U . R 1 . .
H H41B 0.906908 0.134522 0.414103 0.058 Uiso calc U . R 1 . .
H H41C 0.813784 0.081272 0.407711 0.058 Uiso calc U . R 1 . .
C C42 0.7128(6) 0.1831(3) 0.43764(17) 0.0338(13) Uani d . . . 1 . .
H H42A 0.751645 0.212452 0.420736 0.051 Uiso calc U . R 1 . .
H H42B 0.659861 0.157411 0.423612 0.051 Uiso calc U . R 1 . .
H H42C 0.676179 0.209516 0.456524 0.051 Uiso calc U . R 1 . .
C C50 0.5599(6) 0.3639(4) 0.6787(2) 0.0479(19) Uani d . . . 1 . .
H H50A 0.635534 0.355073 0.684187 0.072 Uiso calc U . R 1 . .
H H50B 0.554173 0.403024 0.662826 0.072 Uiso calc U . R 1 . .
H H50C 0.528472 0.325727 0.666019 0.072 Uiso calc U . R 1 . .
C C51 0.5392(7) 0.4566(4) 0.7439(2) 0.057(2) Uani d . . . 1 . .
H H51A 0.500726 0.46591 0.766998 0.085 Uiso calc U . R 1 . .
H H51B 0.528772 0.493378 0.726562 0.085 Uiso calc U . R 1 . .
H H51C 0.615826 0.451478 0.749212 0.085 Uiso calc U . R 1 . .
C C52 0.5366(4) 0.2757(3) 0.77153(15) 0.0188(12) Uani d . . . 1 . .
C C53 0.5822(4) 0.2171(3) 0.75686(17) 0.0222(12) Uani d . . . 1 . .
C C54 0.5580(5) 0.1925(3) 0.71777(17) 0.0260(13) Uani d . . . 1 . .
H H54 0.505852 0.223914 0.706151 0.031 Uiso calc U . R 1 . .
C C55 0.6591(6) 0.1915(3) 0.69384(18) 0.0354(15) Uani d . . . 1 . .
H H55A 0.690916 0.23575 0.693263 0.053 Uiso calc U . R 1 . .
H H55B 0.640291 0.177859 0.668573 0.053 Uiso calc U . R 1 . .
H H55C 0.710771 0.160119 0.704334 0.053 Uiso calc U . R 1 . .
C C56 0.5064(5) 0.1234(3) 0.71814(19) 0.0293(13) Uani d . . . 1 . .
H H56A 0.558401 0.091075 0.727397 0.044 Uiso calc U . R 1 . .
H H56B 0.484499 0.111416 0.692919 0.044 Uiso calc U . R 1 . .
H H56C 0.443384 0.123854 0.734329 0.044 Uiso calc U . R 1 . .
C C57 0.6523(5) 0.1800(3) 0.77933(17) 0.0278(13) Uani d . . . 1 . .
H H57 0.683127 0.140735 0.769579 0.033 Uiso calc U . R 1 . .
C C58 0.6776(5) 0.1986(3) 0.81476(17) 0.0296(14) Uani d . . . 1 . .
H H58 0.725657 0.172827 0.829222 0.035 Uiso calc U . R 1 . .
C C59 0.6325(5) 0.2552(3) 0.82922(16) 0.0277(13) Uani d . . . 1 . .
H H59 0.648976 0.267644 0.853981 0.033 Uiso calc U . R 1 . .
C C60 0.5639(5) 0.2944(3) 0.80858(16) 0.0226(12) Uani d . . . 1 . .
C C61 0.5191(5) 0.3569(3) 0.82605(17) 0.0291(13) Uani d . . . 1 . .
H H61 0.470303 0.37819 0.807541 0.035 Uiso calc U . R 1 . .
C C62 0.6072(6) 0.4058(4) 0.8353(2) 0.0436(17) Uani d . . . 1 . .
H H62A 0.656319 0.386111 0.853418 0.065 Uiso calc U . R 1 . .
H H62B 0.575467 0.446015 0.845718 0.065 Uiso calc U . R 1 . .
H H62C 0.646769 0.416928 0.812688 0.065 Uiso calc U . R 1 . .
C C63 0.4526(6) 0.3412(4) 0.8608(2) 0.0446(18) Uani d . . . 1 . .
H H63A 0.49939 0.322522 0.879996 0.067 Uiso calc U . R 1 . .
H H63B 0.396392 0.309227 0.854536 0.067 Uiso calc U . R 1 . .
H H63C 0.419537 0.381922 0.870117 0.067 Uiso calc U . R 1 . .
C C64 0.0975(5) 0.4093(3) 0.82286(17) 0.0340(15) Uani d . . . 1 . .
H H64A 0.025006 0.42523 0.81726 0.051 Uiso calc U . R 1 . .
H H64B 0.127453 0.434832 0.843499 0.051 Uiso calc U . R 1 . .
H H64C 0.094335 0.362444 0.829719 0.051 Uiso calc U . R 1 . .
C C65 0.2077(8) 0.5092(3) 0.7745(2) 0.0502(18) Uani d . . . 1 . .
H H65A 0.265256 0.515636 0.756398 0.075 Uiso calc U . R 1 . .
H H65B 0.228329 0.529282 0.798162 0.075 Uiso calc U . R 1 . .
H H65C 0.141821 0.530086 0.765338 0.075 Uiso calc U . R 1 . .
C C66 0.0641(4) 0.3796(3) 0.71912(15) 0.0175(11) Uani d . . . 1 . .
C C67 0.0696(5) 0.4207(3) 0.68709(15) 0.0257(13) Uani d . . . 1 . .
C C68 0.1670(5) 0.4636(3) 0.67917(18) 0.0337(14) Uani d . . . 1 . .
H H68 0.217977 0.459223 0.700458 0.04 Uiso calc U . R 1 . .
C C69 0.2253(7) 0.4422(4) 0.64376(18) 0.0485(18) Uani d . . . 1 . .
H H69A 0.246596 0.39572 0.645916 0.073 Uiso calc U . R 1 . .
H H69B 0.289276 0.469649 0.640312 0.073 Uiso calc U . R 1 . .
H H69C 0.17735 0.447559 0.622416 0.073 Uiso calc U . R 1 . .
C C70 0.1349(8) 0.5364(4) 0.6758(3) 0.063(2) Uani d . . . 1 . .
H H70A 0.087764 0.542091 0.65423 0.095 Uiso calc U . R 1 . .
H H70B 0.199351 0.563498 0.672633 0.095 Uiso calc U . R 1 . .
H H70C 0.096998 0.550151 0.69825 0.095 Uiso calc U . R 1 . .
C C71 -0.0168(5) 0.4208(3) 0.66222(17) 0.0315(14) Uani d . . . 1 . .
H H71 -0.01239 0.447476 0.640594 0.038 Uiso calc U . R 1 . .
C C72 -0.1083(5) 0.3836(3) 0.66791(18) 0.0366(16) Uani d . . . 1 . .
H H72 -0.165541 0.383922 0.650479 0.044 Uiso calc U . R 1 . .
C C73 -0.1138(5) 0.3458(3) 0.7000(2) 0.0358(15) Uani d . . . 1 . .
H H73 -0.176713 0.320536 0.704547 0.043 Uiso calc U . R 1 . .
C C74 -0.0303(4) 0.3434(3) 0.72585(16) 0.0225(12) Uani d . . . 1 . .
C C75 -0.0445(5) 0.3019(3) 0.7606(2) 0.0309(15) Uani d . . . 1 . .
H H75 0.019656 0.309133 0.776779 0.037 Uiso calc U . R 1 . .
C C76 -0.1432(5) 0.3240(4) 0.7821(2) 0.0410(16) Uani d . . . 1 . .
H H76A -0.139596 0.371804 0.786394 0.061 Uiso calc U . R 1 . .
H H76B -0.145685 0.30087 0.805919 0.061 Uiso calc U . R 1 . .
H H76C -0.207849 0.313614 0.76773 0.061 Uiso calc U . R 1 . .
C C77 -0.0511(6) 0.2279(3) 0.7516(2) 0.0408(18) Uani d . . . 1 . .
H H77A -0.113094 0.219585 0.735583 0.061 Uiso calc U . R 1 . .
H H77B -0.058814 0.202725 0.77469 0.061 Uiso calc U . R 1 . .
H H77C 0.014574 0.21405 0.73891 0.061 Uiso calc U . R 1 . .
C C78 0.1071(5) 0.2576(3) 0.64698(18) 0.0336(15) Uani d . . . 1 . .
H H78A 0.089317 0.222447 0.629315 0.05 Uiso calc U . R 1 . .
H H78B 0.113702 0.299718 0.633745 0.05 Uiso calc U . R 1 . .
H H78C 0.050216 0.261045 0.665575 0.05 Uiso calc U . R 1 . .
C C79 0.3387(6) 0.2084(4) 0.63648(18) 0.0393(16) Uani d . . . 1 . .
H H79A 0.406827 0.200645 0.649371 0.059 Uiso calc U . R 1 . .
H H79B 0.349001 0.24202 0.617236 0.059 Uiso calc U . R 1 . .
H H79C 0.314098 0.167185 0.625051 0.059 Uiso calc U . R 1 . .
C C80 0.2146(5) 0.1434(3) 0.72841(15) 0.0228(11) Uani d . . . 1 . .
C C81 0.1647(5) 0.0912(3) 0.70840(18) 0.0291(13) Uani d . . . 1 . .
C C82 0.1377(6) 0.0942(3) 0.66766(18) 0.0356(15) Uani d . . . 1 . .
H H82 0.163716 0.137851 0.658248 0.043 Uiso calc U . R 1 . .
C C83 0.0175(7) 0.0913(4) 0.6604(3) 0.063(2) Uani d . . . 1 . .
H H83A -0.012101 0.051002 0.671407 0.095 Uiso calc U . R 1 . .
H H83B 0.004318 0.091053 0.633586 0.095 Uiso calc U . R 1 . .
H H83C -0.017119 0.130053 0.671449 0.095 Uiso calc U . R 1 . .
C C84 0.1983(10) 0.0402(4) 0.6461(2) 0.071(3) Uani d . . . 1 . .
H H84A 0.275672 0.047117 0.648701 0.107 Uiso calc U . R 1 . .
H H84B 0.178484 0.042508 0.61978 0.107 Uiso calc U . R 1 . .
H H84C 0.179104 -0.003329 0.655936 0.107 Uiso calc U . R 1 . .
C C85 0.1370(6) 0.0328(3) 0.7268(2) 0.0419(17) Uani d . . . 1 . .
H H85 0.102462 -0.001327 0.713172 0.05 Uiso calc U . R 1 . .
C C86 0.1575(6) 0.0227(3) 0.7636(2) 0.0443(17) Uani d . . . 1 . .
H H86 0.1354 -0.016923 0.775484 0.053 Uiso calc U . R 1 . .
C C87 0.2113(6) 0.0714(3) 0.78344(18) 0.0388(15) Uani d . . . 1 . .
H H87 0.227411 0.064503 0.808892 0.047 Uiso calc U . R 1 . .
C C88 0.2421(5) 0.1306(3) 0.76633(16) 0.0282(14) Uani d . . . 1 . .
C C89 0.3028(5) 0.1826(3) 0.78872(15) 0.0255(13) Uani d . . . 1 . .
H H89A 0.362(6) 0.205(3) 0.7722(19) 0.031 Uiso d U . . 1 . .
C C90 0.3703(6) 0.1555(3) 0.82116(18) 0.0362(15) Uani d . . . 1 . .
H H90A 0.322972 0.134234 0.839245 0.054 Uiso calc U . R 1 . .
H H90B 0.408807 0.191998 0.833115 0.054 Uiso calc U . R 1 . .
H H90C 0.42194 0.123126 0.811773 0.054 Uiso calc U . R 1 . .
C C91 0.2232(7) 0.2338(3) 0.80308(18) 0.0369(15) Uani d . . . 1 . .
H H91A 0.16694 0.240973 0.784518 0.055 Uiso calc U . R 1 . .
H H91B 0.26078 0.275567 0.807807 0.055 Uiso calc U . R 1 . .
H H91C 0.1909 0.217886 0.826149 0.055 Uiso calc U . R 1 . .
N N1 0.6561(3) 0.3396(2) 0.48701(12) 0.0182(9) Uani d . . . 1 . .
N N2 0.9580(3) 0.2724(2) 0.48621(13) 0.0166(10) Uani d . . . 1 . .
N N3 0.7311(4) 0.1788(2) 0.52856(12) 0.0206(10) Uani d . . . 1 . .
N N4 0.4611(3) 0.3130(2) 0.75051(12) 0.0174(10) Uani d . . . 1 . .
N N6 0.2384(4) 0.2058(2) 0.71446(13) 0.0202(10) Uani d . . . 1 . .
N N7 0.1547(4) 0.3734(2) 0.74326(12) 0.0193(9) Uani d . . . 1 . .
Si Si1 0.69254(12) 0.37693(8) 0.44684(4) 0.0239(3) Uani d . . . 1 . .
H H1S 0.772(5) 0.335(3) 0.4369(17) 0.029 Uiso d U . . 1 . .
Si Si2 0.98704(12) 0.34268(8) 0.50980(4) 0.0229(3) Uani d . . . 1 . .
H H2S 0.869(5) 0.354(3) 0.5208(18) 0.028 Uiso d U . . 1 . .
Si Si3 0.73126(13) 0.22098(7) 0.56911(4) 0.0220(3) Uani d . . . 1 . .
H H3S 0.768(5) 0.287(3) 0.5462(17) 0.026 Uiso d U . . 1 . .
Si Si4 0.48638(12) 0.37906(8) 0.72294(5) 0.0233(3) Uani d . . . 1 . .
H H4S 0.375(5) 0.394(3) 0.7147(18) 0.028 Uiso d U . . 1 . .
Si Si5 0.18413(12) 0.41943(8) 0.78120(4) 0.0233(3) Uani d . . . 1 . .
H H5S 0.281(5) 0.392(3) 0.7908(16) 0.028 Uiso d U . . 1 . .
Si Si6 0.23655(13) 0.23786(7) 0.67034(4) 0.0228(3) Uani d . . . 1 . .
H H6S 0.276(6) 0.298(3) 0.6866(17) 0.027 Uiso d U . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Lu1 N2 . 2.205(4) ?
Lu1 N1 . 2.207(4) ?
Lu1 N3 . 2.234(4) ?
Lu1 C40 . 2.942(6) ?
Lu1 H40A . 2.33(7) ?
Lu1 H1S . 2.51(6) ?
Lu1 H2S . 2.30(6) ?
Lu1 H3S . 1.94(6) ?
Lu2 N4 . 2.209(4) ?
Lu2 N7 . 2.209(4) ?
Lu2 N6 . 2.236(4) ?
Lu2 H89A . 2.43(7) ?
Lu2 H4S . 2.38(6) ?
Lu2 H6S . 1.97(6) ?
C1 Si1 . 1.868(7) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 Si1 . 1.855(7) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 N1 . 1.415(7) ?
C3 C4 . 1.416(8) ?
C3 C11 . 1.436(8) ?
C4 C8 . 1.390(9) ?
C4 C5 . 1.503(10) ?
C5 C6 . 1.545(10) ?
C5 C7 . 1.547(10) ?
C5 H5 . 1.0 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.374(10) ?
C8 H8 . 0.95 ?
C9 C10 . 1.389(10) ?
C9 H9 . 0.95 ?
C10 C11 . 1.381(8) ?
C10 H10 . 0.95 ?
C11 C12 . 1.518(8) ?
C12 C13 . 1.523(9) ?
C12 C14 . 1.530(9) ?
C12 H12 . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 Si2 . 1.867(7) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 Si2 . 1.849(7) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.406(8) ?
C17 C25 . 1.420(8) ?
C17 N2 . 1.428(7) ?
C18 C22 . 1.412(9) ?
C18 C19 . 1.514(9) ?
C19 C21 . 1.526(9) ?
C19 C20 . 1.527(9) ?
C19 H19 . 1.0 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.375(9) ?
C22 H22 . 0.95 ?
C23 C24 . 1.386(9) ?
C23 H23 . 0.95 ?
C24 C25 . 1.395(9) ?
C24 H24 . 0.95 ?
C25 C26 . 1.518(8) ?
C26 C27 . 1.528(9) ?
C26 C28 . 1.532(9) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 Si3 . 1.865(6) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 Si3 . 1.861(7) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.407(8) ?
C31 N3 . 1.425(7) ?
C31 C39 . 1.426(8) ?
C32 C36 . 1.398(9) ?
C32 C33 . 1.525(8) ?
C33 C35 . 1.518(10) ?
C33 C34 . 1.530(10) ?
C33 H33 . 1.0 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.366(10) ?
C36 H36 . 0.95 ?
C37 C38 . 1.378(9) ?
C37 H37 . 0.95 ?
C38 C39 . 1.398(8) ?
C38 H38 . 0.95 ?
C39 C40 . 1.497(9) ?
C40 C42 . 1.533(9) ?
C40 C41 . 1.554(9) ?
C40 H40A . 1.03(7) ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C50 Si4 . 1.866(7) ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 Si4 . 1.862(7) ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 C53 . 1.418(8) ?
C52 N4 . 1.423(7) ?
C52 C60 . 1.429(8) ?
C53 C57 . 1.408(9) ?
C53 C54 . 1.525(9) ?
C54 C55 . 1.530(9) ?
C54 C56 . 1.539(9) ?
C54 H54 . 1.0 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 C58 . 1.368(9) ?
C57 H57 . 0.95 ?
C58 C59 . 1.379(9) ?
C58 H58 . 0.95 ?
C59 C60 . 1.383(9) ?
C59 H59 . 0.95 ?
C60 C61 . 1.520(8) ?
C61 C62 . 1.515(9) ?
C61 C63 . 1.539(9) ?
C61 H61 . 1.0 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
C64 Si5 . 1.864(6) ?
C64 H64A . 0.98 ?
C64 H64B . 0.98 ?
C64 H64C . 0.98 ?
C65 Si5 . 1.855(7) ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C66 C74 . 1.408(8) ?
C66 C67 . 1.426(8) ?
C66 N7 . 1.431(7) ?
C67 C71 . 1.401(9) ?
C67 C68 . 1.520(9) ?
C68 C70 . 1.531(10) ?
C68 C69 . 1.534(10) ?
C68 H68 . 1.0 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 C72 . 1.383(10) ?
C71 H71 . 0.95 ?
C72 C73 . 1.390(10) ?
C72 H72 . 0.95 ?
C73 C74 . 1.397(9) ?
C73 H73 . 0.95 ?
C74 C75 . 1.519(9) ?
C75 C76 . 1.523(9) ?
C75 C77 . 1.535(10) ?
C75 H75 . 1.0 ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
C77 H77A . 0.98 ?
C77 H77B . 0.98 ?
C77 H77C . 0.98 ?
C78 Si6 . 1.863(7) ?
C78 H78A . 0.98 ?
C78 H78B . 0.98 ?
C78 H78C . 0.98 ?
C79 Si6 . 1.864(6) ?
C79 H79A . 0.98 ?
C79 H79B . 0.98 ?
C79 H79C . 0.98 ?
C80 N6 . 1.391(7) ?
C80 C81 . 1.422(9) ?
C80 C88 . 1.433(8) ?
C81 C85 . 1.399(9) ?
C81 C82 . 1.508(9) ?
C82 C83 . 1.523(11) ?
C82 C84 . 1.540(10) ?
C82 H82 . 1.0 ?
C83 H83A . 0.98 ?
C83 H83B . 0.98 ?
C83 H83C . 0.98 ?
C84 H84A . 0.98 ?
C84 H84B . 0.98 ?
C84 H84C . 0.98 ?
C85 C86 . 1.368(10) ?
C85 H85 . 0.95 ?
C86 C87 . 1.388(10) ?
C86 H86 . 0.95 ?
C87 C88 . 1.402(8) ?
C87 H87 . 0.95 ?
C88 C89 . 1.525(9) ?
C89 C91 . 1.527(9) ?
C89 C90 . 1.540(8) ?
C89 H89A . 1.05(7) ?
C90 H90A . 0.98 ?
C90 H90B . 0.98 ?
C90 H90C . 0.98 ?
C91 H91A . 0.98 ?
C91 H91B . 0.98 ?
C91 H91C . 0.98 ?
N1 Si1 . 1.697(5) ?
N2 Si2 . 1.696(5) ?
N3 Si3 . 1.693(5) ?
N4 Si4 . 1.695(5) ?
N6 Si6 . 1.719(5) ?
N7 Si5 . 1.695(4) ?
Si1 H1S . 1.35(6) ?
Si2 H2S . 1.54(6) ?
Si3 H3S . 1.63(6) ?
Si4 H4S . 1.46(6) ?
Si5 H5S . 1.37(7) ?
Si6 H6S . 1.44(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Lu1 N1 . . 130.36(16) ?
N2 Lu1 N3 . . 114.50(16) ?
N1 Lu1 N3 . . 112.90(16) ?
N2 Lu1 C40 . . 87.88(18) ?
N1 Lu1 C40 . . 125.60(17) ?
N3 Lu1 C40 . . 65.07(16) ?
N2 Lu1 H40A . . 71.5(18) ?
N1 Lu1 H40A . . 143.0(18) ?
N3 Lu1 H40A . . 67.4(17) ?
C40 Lu1 H40A . . 18.2(18) ?
N2 Lu1 H1S . . 84.7(15) ?
N1 Lu1 H1S . . 58.4(15) ?
N3 Lu1 H1S . . 152.0(15) ?
C40 Lu1 H1S . . 97.3(14) ?
H40A Lu1 H1S . . 103.(2) ?
N2 Lu1 H2S . . 62.7(16) ?
N1 Lu1 H2S . . 81.1(16) ?
N3 Lu1 H2S . . 120.8(16) ?
C40 Lu1 H2S . . 150.1(16) ?
H40A Lu1 H2S . . 132.(2) ?
H1S Lu1 H2S . . 86.(2) ?
N2 Lu1 H3S . . 102.2(19) ?
N1 Lu1 H3S . . 83.3(19) ?
N3 Lu1 H3S . . 67.0(18) ?
C40 Lu1 H3S . . 130.8(18) ?
H40A Lu1 H3S . . 125.(3) ?
H1S Lu1 H3S . . 131.(2) ?
H2S Lu1 H3S . . 58.(2) ?
N4 Lu2 N7 . . 131.04(17) ?
N4 Lu2 N6 . . 115.29(17) ?
N7 Lu2 N6 . . 112.55(17) ?
N4 Lu2 H89A . . 69.0(17) ?
N7 Lu2 H89A . . 142.9(17) ?
N6 Lu2 H89A . . 67.2(16) ?
N4 Lu2 H4S . . 61.6(16) ?
N7 Lu2 H4S . . 80.4(15) ?
N6 Lu2 H4S . . 129.7(16) ?
H89A Lu2 H4S . . 130.(2) ?
N4 Lu2 H6S . . 103.(2) ?
N7 Lu2 H6S . . 90.2(19) ?
N6 Lu2 H6S . . 62.0(18) ?
H89A Lu2 H6S . . 118.(2) ?
H4S Lu2 H6S . . 70.(2) ?
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 ?
N1 C3 C4 . . 121.0(5) ?
N1 C3 C11 . . 120.2(5) ?
C4 C3 C11 . . 118.7(5) ?
C8 C4 C3 . . 119.6(6) ?
C8 C4 C5 . . 118.9(6) ?
C3 C4 C5 . . 121.5(5) ?
C4 C5 C6 . . 111.0(6) ?
C4 C5 C7 . . 112.8(5) ?
C6 C5 C7 . . 110.1(6) ?
C4 C5 H5 . . 107.6 ?
C6 C5 H5 . . 107.6 ?
C7 C5 H5 . . 107.6 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C4 . . 121.4(6) ?
C9 C8 H8 . . 119.3 ?
C4 C8 H8 . . 119.3 ?
C8 C9 C10 . . 119.6(6) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
C11 C10 C9 . . 121.7(6) ?
C11 C10 H10 . . 119.1 ?
C9 C10 H10 . . 119.1 ?
C10 C11 C3 . . 118.9(5) ?
C10 C11 C12 . . 119.5(5) ?
C3 C11 C12 . . 121.5(5) ?
C11 C12 C13 . . 112.1(5) ?
C11 C12 C14 . . 111.5(5) ?
C13 C12 C14 . . 110.2(6) ?
C11 C12 H12 . . 107.6 ?
C13 C12 H12 . . 107.6 ?
C14 C12 H12 . . 107.6 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 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 ?
C18 C17 C25 . . 119.4(5) ?
C18 C17 N2 . . 120.0(5) ?
C25 C17 N2 . . 120.5(5) ?
C17 C18 C22 . . 118.9(6) ?
C17 C18 C19 . . 124.1(5) ?
C22 C18 C19 . . 117.1(5) ?
C18 C19 C21 . . 111.9(5) ?
C18 C19 C20 . . 112.5(5) ?
C21 C19 C20 . . 110.2(5) ?
C18 C19 H19 . . 107.3 ?
C21 C19 H19 . . 107.3 ?
C20 C19 H19 . . 107.3 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C18 . . 121.8(6) ?
C23 C22 H22 . . 119.1 ?
C18 C22 H22 . . 119.1 ?
C22 C23 C24 . . 119.1(6) ?
C22 C23 H23 . . 120.5 ?
C24 C23 H23 . . 120.5 ?
C23 C24 C25 . . 121.6(6) ?
C23 C24 H24 . . 119.2 ?
C25 C24 H24 . . 119.2 ?
C24 C25 C17 . . 119.3(5) ?
C24 C25 C26 . . 118.2(5) ?
C17 C25 C26 . . 122.6(5) ?
C25 C26 C27 . . 111.0(5) ?
C25 C26 C28 . . 112.9(5) ?
C27 C26 C28 . . 109.8(5) ?
C25 C26 H26 . . 107.7 ?
C27 C26 H26 . . 107.7 ?
C28 C26 H26 . . 107.7 ?
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 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
Si3 C29 H29A . . 109.5 ?
Si3 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
Si3 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Si3 C30 H30A . . 109.5 ?
Si3 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
Si3 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 N3 . . 125.1(5) ?
C32 C31 C39 . . 117.2(5) ?
N3 C31 C39 . . 117.7(5) ?
C36 C32 C31 . . 119.8(5) ?
C36 C32 C33 . . 116.0(5) ?
C31 C32 C33 . . 124.2(5) ?
C35 C33 C32 . . 113.0(6) ?
C35 C33 C34 . . 111.0(6) ?
C32 C33 C34 . . 111.3(5) ?
C35 C33 H33 . . 107.1 ?
C32 C33 H33 . . 107.1 ?
C34 C33 H33 . . 107.1 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C33 C35 H35A . . 109.5 ?
C33 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C33 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C37 C36 C32 . . 122.4(6) ?
C37 C36 H36 . . 118.8 ?
C32 C36 H36 . . 118.8 ?
C36 C37 C38 . . 118.7(6) ?
C36 C37 H37 . . 120.6 ?
C38 C37 H37 . . 120.6 ?
C37 C38 C39 . . 121.2(5) ?
C37 C38 H38 . . 119.4 ?
C39 C38 H38 . . 119.4 ?
C38 C39 C31 . . 120.4(5) ?
C38 C39 C40 . . 119.3(5) ?
C31 C39 C40 . . 120.3(5) ?
C39 C40 C42 . . 110.1(5) ?
C39 C40 C41 . . 115.8(5) ?
C42 C40 C41 . . 108.9(5) ?
C39 C40 Lu1 . . 103.5(3) ?
C42 C40 Lu1 . . 68.2(3) ?
C41 C40 Lu1 . . 137.9(4) ?
C39 C40 H40A . . 109.(4) ?
C42 C40 H40A . . 107.(4) ?
C41 C40 H40A . . 105.(4) ?
Lu1 C40 H40A . . 45.(4) ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
Si4 C50 H50A . . 109.5 ?
Si4 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
Si4 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
Si4 C51 H51A . . 109.5 ?
Si4 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
Si4 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C53 C52 N4 . . 120.6(5) ?
C53 C52 C60 . . 118.3(5) ?
N4 C52 C60 . . 121.0(5) ?
C57 C53 C52 . . 118.7(6) ?
C57 C53 C54 . . 118.7(5) ?
C52 C53 C54 . . 122.6(5) ?
C53 C54 C55 . . 111.4(5) ?
C53 C54 C56 . . 111.7(5) ?
C55 C54 C56 . . 109.7(5) ?
C53 C54 H54 . . 108.0 ?
C55 C54 H54 . . 108.0 ?
C56 C54 H54 . . 108.0 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C54 C56 H56A . . 109.5 ?
C54 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C54 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C58 C57 C53 . . 122.2(6) ?
C58 C57 H57 . . 118.9 ?
C53 C57 H57 . . 118.9 ?
C57 C58 C59 . . 119.3(6) ?
C57 C58 H58 . . 120.4 ?
C59 C58 H58 . . 120.4 ?
C58 C59 C60 . . 121.6(6) ?
C58 C59 H59 . . 119.2 ?
C60 C59 H59 . . 119.2 ?
C59 C60 C52 . . 119.9(5) ?
C59 C60 C61 . . 118.7(5) ?
C52 C60 C61 . . 121.4(5) ?
C62 C61 C60 . . 111.6(5) ?
C62 C61 C63 . . 110.3(5) ?
C60 C61 C63 . . 111.5(5) ?
C62 C61 H61 . . 107.8 ?
C60 C61 H61 . . 107.8 ?
C63 C61 H61 . . 107.8 ?
C61 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C61 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C61 C63 H63A . . 109.5 ?
C61 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C61 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
Si5 C64 H64A . . 109.5 ?
Si5 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
Si5 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
Si5 C65 H65A . . 109.5 ?
Si5 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
Si5 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C74 C66 C67 . . 119.0(5) ?
C74 C66 N7 . . 120.6(5) ?
C67 C66 N7 . . 120.4(5) ?
C71 C67 C66 . . 118.8(5) ?
C71 C67 C68 . . 119.5(5) ?
C66 C67 C68 . . 121.7(5) ?
C67 C68 C70 . . 110.8(6) ?
C67 C68 C69 . . 112.1(6) ?
C70 C68 C69 . . 109.2(6) ?
C67 C68 H68 . . 108.2 ?
C70 C68 H68 . . 108.2 ?
C69 C68 H68 . . 108.2 ?
C68 C69 H69A . . 109.5 ?
C68 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C68 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C68 C70 H70A . . 109.5 ?
C68 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C68 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C72 C71 C67 . . 122.6(6) ?
C72 C71 H71 . . 118.7 ?
C67 C71 H71 . . 118.7 ?
C71 C72 C73 . . 117.8(6) ?
C71 C72 H72 . . 121.1 ?
C73 C72 H72 . . 121.1 ?
C72 C73 C74 . . 122.5(6) ?
C72 C73 H73 . . 118.8 ?
C74 C73 H73 . . 118.8 ?
C73 C74 C66 . . 119.3(6) ?
C73 C74 C75 . . 118.8(6) ?
C66 C74 C75 . . 121.9(5) ?
C74 C75 C76 . . 110.7(5) ?
C74 C75 C77 . . 111.8(6) ?
C76 C75 C77 . . 110.5(5) ?
C74 C75 H75 . . 107.9 ?
C76 C75 H75 . . 107.9 ?
C77 C75 H75 . . 107.9 ?
C75 C76 H76A . . 109.5 ?
C75 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C75 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C75 C77 H77A . . 109.5 ?
C75 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
C75 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
Si6 C78 H78A . . 109.5 ?
Si6 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
Si6 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
Si6 C79 H79A . . 109.5 ?
Si6 C79 H79B . . 109.5 ?
H79A C79 H79B . . 109.5 ?
Si6 C79 H79C . . 109.5 ?
H79A C79 H79C . . 109.5 ?
H79B C79 H79C . . 109.5 ?
N6 C80 C81 . . 125.7(5) ?
N6 C80 C88 . . 117.3(5) ?
C81 C80 C88 . . 117.0(5) ?
C85 C81 C80 . . 119.6(6) ?
C85 C81 C82 . . 116.2(6) ?
C80 C81 C82 . . 124.1(5) ?
C81 C82 C83 . . 112.6(7) ?
C81 C82 C84 . . 110.9(6) ?
C83 C82 C84 . . 111.6(7) ?
C81 C82 H82 . . 107.1 ?
C83 C82 H82 . . 107.1 ?
C84 C82 H82 . . 107.1 ?
C82 C83 H83A . . 109.5 ?
C82 C83 H83B . . 109.5 ?
H83A C83 H83B . . 109.5 ?
C82 C83 H83C . . 109.5 ?
H83A C83 H83C . . 109.5 ?
H83B C83 H83C . . 109.5 ?
C82 C84 H84A . . 109.5 ?
C82 C84 H84B . . 109.5 ?
H84A C84 H84B . . 109.5 ?
C82 C84 H84C . . 109.5 ?
H84A C84 H84C . . 109.5 ?
H84B C84 H84C . . 109.5 ?
C86 C85 C81 . . 122.7(6) ?
C86 C85 H85 . . 118.6 ?
C81 C85 H85 . . 118.6 ?
C85 C86 C87 . . 118.9(6) ?
C85 C86 H86 . . 120.5 ?
C87 C86 H86 . . 120.5 ?
C86 C87 C88 . . 120.8(6) ?
C86 C87 H87 . . 119.6 ?
C88 C87 H87 . . 119.6 ?
C87 C88 C80 . . 120.6(6) ?
C87 C88 C89 . . 119.5(5) ?
C80 C88 C89 . . 119.9(5) ?
C88 C89 C91 . . 109.0(5) ?
C88 C89 C90 . . 115.3(5) ?
C91 C89 C90 . . 109.7(5) ?
C88 C89 H89A . . 110.(4) ?
C91 C89 H89A . . 111.(4) ?
C90 C89 H89A . . 102.(4) ?
C89 C90 H90A . . 109.5 ?
C89 C90 H90B . . 109.5 ?
H90A C90 H90B . . 109.5 ?
C89 C90 H90C . . 109.5 ?
H90A C90 H90C . . 109.5 ?
H90B C90 H90C . . 109.5 ?
C89 C91 H91A . . 109.5 ?
C89 C91 H91B . . 109.5 ?
H91A C91 H91B . . 109.5 ?
C89 C91 H91C . . 109.5 ?
H91A C91 H91C . . 109.5 ?
H91B C91 H91C . . 109.5 ?
C3 N1 Si1 . . 128.0(4) ?
C3 N1 Lu1 . . 129.8(3) ?
Si1 N1 Lu1 . . 102.2(2) ?
C17 N2 Si2 . . 126.8(4) ?
C17 N2 Lu1 . . 131.5(4) ?
Si2 N2 Lu1 . . 101.7(2) ?
C31 N3 Si3 . . 133.4(4) ?
C31 N3 Lu1 . . 131.5(3) ?
Si3 N3 Lu1 . . 95.1(2) ?
C52 N4 Si4 . . 127.4(4) ?
C52 N4 Lu2 . . 132.3(3) ?
Si4 N4 Lu2 . . 100.3(2) ?
C80 N6 Si6 . . 132.4(4) ?
C80 N6 Lu2 . . 133.2(4) ?
Si6 N6 Lu2 . . 94.3(2) ?
C66 N7 Si5 . . 127.8(4) ?
C66 N7 Lu2 . . 128.8(3) ?
Si5 N7 Lu2 . . 103.4(2) ?
N1 Si1 C2 . . 118.7(3) ?
N1 Si1 C1 . . 117.4(3) ?
C2 Si1 C1 . . 108.2(4) ?
N1 Si1 H1S . . 99.(3) ?
C2 Si1 H1S . . 106.(3) ?
C1 Si1 H1S . . 106.(3) ?
N2 Si2 C16 . . 119.5(3) ?
N2 Si2 C15 . . 117.6(3) ?
C16 Si2 C15 . . 106.3(4) ?
N2 Si2 H2S . . 93.(2) ?
C16 Si2 H2S . . 117.(2) ?
C15 Si2 H2S . . 103.(2) ?
N3 Si3 C30 . . 119.5(3) ?
N3 Si3 C29 . . 120.2(3) ?
C30 Si3 C29 . . 111.6(3) ?
N3 Si3 H3S . . 88.(2) ?
C30 Si3 H3S . . 110.(2) ?
C29 Si3 H3S . . 102.(2) ?
N4 Si4 C51 . . 119.5(3) ?
N4 Si4 C50 . . 117.7(3) ?
C51 Si4 C50 . . 108.2(4) ?
N4 Si4 H4S . . 96.(3) ?
C51 Si4 H4S . . 104.(3) ?
C50 Si4 H4S . . 109.(3) ?
N7 Si5 C65 . . 117.8(3) ?
N7 Si5 C64 . . 117.7(3) ?
C65 Si5 C64 . . 107.8(3) ?
N7 Si5 H5S . . 100.(2) ?
C65 Si5 H5S . . 106.(3) ?
C64 Si5 H5S . . 105.(2) ?
N6 Si6 C78 . . 120.7(3) ?
N6 Si6 C79 . . 118.6(3) ?
C78 Si6 C79 . . 111.4(3) ?
N6 Si6 H6S . . 87.(2) ?
C78 Si6 H6S . . 107.(3) ?
C79 Si6 H6S . . 108.(3) ?

####################################################################### 
# 
# 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_YNSiOCHMePhMe2Dipp
_database_code_depnum_ccdc_archive 'CCDC 1838232'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
;
(C50 H80 Y N3 O Si3), 1.5(C5 H12)
;
_chemical_formula_sum            'C57.50 H98 N3 O Si3 Y'
_chemical_formula_iupac          ?
_chemical_formula_weight         1020.56

_chemical_melting_point          ?

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

_cell_length_a                   18.7125(3)
_cell_length_b                   31.0400(6)
_cell_length_c                   20.6586(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.0710(10)
_cell_angle_gamma                90
_cell_volume                     11982.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    106
_cell_measurement_theta_min      6.1009
_cell_measurement_theta_max      36.9725
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4424

_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;

SADABS (Spek A. L., 2015) was used for an absorption correction and scalling
of observed data
;
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;

Crystal suitable for X--ray structure determination was selected under the
polarizing microscope, covered with Paratone oil and mounted on a goniometer
head using Mitegen cryoloop. Experiment was performed at the low temperature.
QUINN software was used to calculate optimal data collection strategy. Data
were collected till resolution of 0.81 Α and were truncated with XPREP till
actual observed resolution.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       
'ω and φ scans, narrow frame width, shutterless'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            241230
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         65.12
_diffrn_reflns_theta_full        65.12
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier map.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atoms belonged to Si-atoms were found objectively on a difference Fourier
map and were refined using riding model.
All other hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

DFIX, SIMU, DELU restraints were used for disordered pentane solvent molecules.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             20073
_reflns_number_gt                16158
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1041
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.016
_refine_ls_number_reflns         20073
_refine_ls_number_parameters     1240
_refine_ls_number_restraints     97
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+12.1267P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 Suite (Bruker AXS Inc. , 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y1 0.76299(2) 0.61404(2) 0.21292(2) 0.02421(7) Uani d . . . 1 . .
Y Y2 0.27281(2) 0.35353(2) 0.29084(2) 0.02521(7) Uani d . . . 1 . .
C C1 0.95317(15) 0.69468(10) 0.24884(15) 0.0399(7) Uani d . . . 1 . .
H H1A 0.969054 0.669613 0.224602 0.06 Uiso calc U . R 1 . .
H H1B 0.982189 0.697219 0.289577 0.06 Uiso calc U . R 1 . .
H H1C 0.958696 0.720785 0.222897 0.06 Uiso calc U . R 1 . .
C C2 0.83866(17) 0.72696(10) 0.33241(15) 0.0431(8) Uani d . . . 1 . .
H H2A 0.788047 0.725214 0.342099 0.065 Uiso calc U . R 1 . .
H H2B 0.849653 0.756218 0.318145 0.065 Uiso calc U . R 1 . .
H H2C 0.868471 0.719963 0.371441 0.065 Uiso calc U . R 1 . .
C C3 0.80229(15) 0.71515(9) 0.15065(14) 0.0313(6) Uani d . . . 1 . .
C C4 0.84332(16) 0.70903(9) 0.09533(14) 0.0362(7) Uani d . . . 1 . .
C C5 0.88232(17) 0.66729(10) 0.08301(15) 0.0398(7) Uani d . . . 1 . .
H H5 0.884473 0.650548 0.124421 0.048 Uiso calc U . R 1 . .
C C6 0.8414(2) 0.63992(12) 0.03183(18) 0.0627(11) Uani d . . . 1 . .
H H6A 0.867543 0.613057 0.02526 0.094 Uiso calc U . R 1 . .
H H6B 0.836724 0.655905 -0.009085 0.094 Uiso calc U . R 1 . .
H H6C 0.793704 0.633271 0.046536 0.094 Uiso calc U . R 1 . .
C C7 0.9594(2) 0.67416(13) 0.0638(2) 0.0651(11) Uani d . . . 1 . .
H H7A 0.98304 0.646175 0.059928 0.098 Uiso calc U . R 1 . .
H H7B 0.985388 0.69143 0.097094 0.098 Uiso calc U . R 1 . .
H H7C 0.959135 0.689271 0.022155 0.098 Uiso calc U . R 1 . .
C C8 0.84565(19) 0.74173(11) 0.04938(17) 0.0491(8) Uani d . . . 1 . .
H H8 0.872488 0.737496 0.012148 0.059 Uiso calc U . R 1 . .
C C9 0.8099(2) 0.78007(11) 0.05666(18) 0.0557(9) Uani d . . . 1 . .
H H9 0.813146 0.802258 0.025281 0.067 Uiso calc U . R 1 . .
C C10 0.7695(2) 0.78604(11) 0.10964(18) 0.0518(9) Uani d . . . 1 . .
H H10 0.744625 0.812453 0.114177 0.062 Uiso calc U . R 1 . .
C C11 0.76425(16) 0.75420(9) 0.15690(15) 0.0380(7) Uani d . . . 1 . .
C C12 0.71532(17) 0.76279(10) 0.21230(16) 0.0416(7) Uani d . . . 1 . .
H H12 0.721717 0.738678 0.244191 0.05 Uiso calc U . R 1 . .
C C13 0.7324(2) 0.80490(12) 0.2480(2) 0.0613(10) Uani d . . . 1 . .
H H13A 0.705416 0.806253 0.287352 0.092 Uiso calc U . R 1 . .
H H13B 0.719014 0.829293 0.219812 0.092 Uiso calc U . R 1 . .
H H13C 0.783782 0.806201 0.259903 0.092 Uiso calc U . R 1 . .
C C14 0.63656(19) 0.76362(12) 0.18800(19) 0.0559(9) Uani d . . . 1 . .
H H14A 0.606334 0.767832 0.224782 0.084 Uiso calc U . R 1 . .
H H14B 0.624185 0.736248 0.166587 0.084 Uiso calc U . R 1 . .
H H14C 0.628767 0.787323 0.157084 0.084 Uiso calc U . R 1 . .
C C15 0.97068(16) 0.57213(11) 0.16045(17) 0.0474(8) Uani d . . . 1 . .
H H15A 0.973962 0.60164 0.177193 0.071 Uiso calc U . R 1 . .
H H15B 0.978504 0.572227 0.113924 0.071 Uiso calc U . R 1 . .
H H15C 1.007158 0.5542 0.183105 0.071 Uiso calc U . R 1 . .
C C16 0.88647(17) 0.49255(10) 0.14794(16) 0.0425(8) Uani d . . . 1 . .
H H16A 0.838682 0.479546 0.145636 0.064 Uiso calc U . R 1 . .
H H16B 0.91757 0.4767 0.17932 0.064 Uiso calc U . R 1 . .
H H16C 0.906594 0.491286 0.105152 0.064 Uiso calc U . R 1 . .
C C17 0.86296(14) 0.53488(9) 0.30114(13) 0.0279(6) Uani d . . . 1 . .
C C18 0.92135(15) 0.54781(9) 0.34327(13) 0.0311(6) Uani d . . . 1 . .
C C19 0.96411(15) 0.58852(10) 0.33326(15) 0.0378(7) Uani d . . . 1 . .
H H19 0.944058 0.602951 0.292989 0.045 Uiso calc U . R 1 . .
C C20 0.9575(2) 0.61996(11) 0.39016(17) 0.0520(9) Uani d . . . 1 . .
H H20A 0.983384 0.646597 0.381388 0.078 Uiso calc U . R 1 . .
H H20B 0.977999 0.606751 0.430044 0.078 Uiso calc U . R 1 . .
H H20C 0.906907 0.626568 0.395297 0.078 Uiso calc U . R 1 . .
C C21 1.04359(17) 0.57877(12) 0.32428(19) 0.0552(9) Uani d . . . 1 . .
H H21A 1.067799 0.605118 0.311171 0.083 Uiso calc U . R 1 . .
H H21B 1.047573 0.556727 0.290702 0.083 Uiso calc U . R 1 . .
H H21C 1.066017 0.568264 0.365233 0.083 Uiso calc U . R 1 . .
C C22 0.94112(16) 0.52223(10) 0.39700(14) 0.0378(7) Uani d . . . 1 . .
H H22 0.980147 0.531051 0.425221 0.045 Uiso calc U . R 1 . .
C C23 0.90568(17) 0.48468(10) 0.41017(15) 0.0406(7) Uani d . . . 1 . .
H H23 0.920344 0.467636 0.446705 0.049 Uiso calc U . R 1 . .
C C24 0.84886(16) 0.47218(10) 0.36977(15) 0.0386(7) Uani d . . . 1 . .
H H24 0.82403 0.446424 0.379177 0.046 Uiso calc U . R 1 . .
C C25 0.82646(15) 0.49616(9) 0.31535(14) 0.0317(6) Uani d . . . 1 . .
C C26 0.76188(15) 0.48033(9) 0.27477(15) 0.0341(7) Uani d . . . 1 . .
H H26 0.758169 0.497762 0.234023 0.041 Uiso calc U . R 1 . .
C C27 0.69358(17) 0.48735(12) 0.31049(18) 0.0526(9) Uani d . . . 1 . .
H H27A 0.652105 0.478653 0.282554 0.079 Uiso calc U . R 1 . .
H H27B 0.68931 0.517891 0.321678 0.079 Uiso calc U . R 1 . .
H H27C 0.695446 0.47002 0.3502 0.079 Uiso calc U . R 1 . .
C C28 0.7673(2) 0.43256(10) 0.25563(18) 0.0513(9) Uani d . . . 1 . .
H H28A 0.725644 0.424664 0.227305 0.077 Uiso calc U . R 1 . .
H H28B 0.768502 0.414657 0.294747 0.077 Uiso calc U . R 1 . .
H H28C 0.811106 0.427943 0.232647 0.077 Uiso calc U . R 1 . .
C C29 0.53744(17) 0.65502(11) 0.22802(16) 0.0444(8) Uani d . . . 1 . .
H H29A 0.563883 0.681905 0.222517 0.067 Uiso calc U . R 1 . .
H H29B 0.514645 0.655561 0.269632 0.067 Uiso calc U . R 1 . .
H H29C 0.500673 0.652013 0.192712 0.067 Uiso calc U . R 1 . .
C C30 0.54674(17) 0.56147(11) 0.25079(17) 0.0474(8) Uani d . . . 1 . .
H H30A 0.577749 0.536055 0.25463 0.071 Uiso calc U . R 1 . .
H H30B 0.508041 0.556172 0.217901 0.071 Uiso calc U . R 1 . .
H H30C 0.526316 0.56726 0.292613 0.071 Uiso calc U . R 1 . .
C C31 0.66164(18) 0.61363(11) 0.35308(15) 0.0419(7) Uani d . . . 1 . .
H H31 0.634889 0.586633 0.362343 0.05 Uiso calc U . R 1 . .
C C32 0.73455(18) 0.61099(12) 0.38675(16) 0.0504(9) Uani d . . . 1 . .
H H32A 0.760503 0.58636 0.369853 0.076 Uiso calc U . R 1 . .
H H32B 0.729729 0.60732 0.433432 0.076 Uiso calc U . R 1 . .
H H32C 0.76104 0.63756 0.378965 0.076 Uiso calc U . R 1 . .
C C33 0.61927(18) 0.65175(11) 0.37633(15) 0.0430(8) Uani d . . . 1 . .
C C34 0.5647(2) 0.64491(13) 0.41725(18) 0.0638(11) Uani d . . . 1 . .
H H34 0.554112 0.616351 0.430239 0.077 Uiso calc U . R 1 . .
C C35 0.5249(3) 0.67867(17) 0.4398(2) 0.0883(16) Uani d . . . 1 . .
H H35 0.4871 0.673167 0.467579 0.106 Uiso calc U . R 1 . .
C C36 0.5401(3) 0.72044(15) 0.4220(2) 0.0856(16) Uani d . . . 1 . .
H H36 0.513082 0.743886 0.437389 0.103 Uiso calc U . R 1 . .
C C37 0.5954(3) 0.72745(13) 0.3814(2) 0.0733(12) Uani d . . . 1 . .
H H37 0.606744 0.756014 0.368996 0.088 Uiso calc U . R 1 . .
C C38 0.6342(2) 0.69328(12) 0.35855(19) 0.0558(9) Uani d . . . 1 . .
H H38 0.671621 0.698589 0.330279 0.067 Uiso calc U . R 1 . .
C C39 0.62415(14) 0.59330(9) 0.09866(13) 0.0291(6) Uani d . . . 1 . .
C C40 0.61783(15) 0.54976(9) 0.07827(14) 0.0339(7) Uani d . . . 1 . .
C C41 0.64195(16) 0.51228(9) 0.12105(15) 0.0384(7) Uani d . . . 1 . .
H H41 0.658952 0.523887 0.164333 0.046 Uiso calc U . R 1 . .
C C42 0.70455(18) 0.48901(11) 0.09124(18) 0.0500(8) Uani d . . . 1 . .
H H42A 0.721189 0.465492 0.119891 0.075 Uiso calc U . R 1 . .
H H42B 0.743767 0.509414 0.085936 0.075 Uiso calc U . R 1 . .
H H42C 0.688699 0.477249 0.04885 0.075 Uiso calc U . R 1 . .
C C43 0.5820(2) 0.47972(11) 0.13119(19) 0.0563(9) Uani d . . . 1 . .
H H43A 0.599321 0.457504 0.161872 0.084 Uiso calc U . R 1 . .
H H43B 0.567402 0.466259 0.089652 0.084 Uiso calc U . R 1 . .
H H43C 0.540953 0.494579 0.148518 0.084 Uiso calc U . R 1 . .
C C44 0.58973(17) 0.54059(11) 0.01590(15) 0.0425(8) Uani d . . . 1 . .
H H44 0.584677 0.511365 0.002778 0.051 Uiso calc U . R 1 . .
C C45 0.56916(17) 0.57257(11) -0.02707(16) 0.0442(8) Uani d . . . 1 . .
H H45 0.550923 0.565603 -0.06959 0.053 Uiso calc U . R 1 . .
C C46 0.57535(16) 0.61477(11) -0.00766(15) 0.0403(7) Uani d . . . 1 . .
H H46 0.56116 0.636934 -0.037351 0.048 Uiso calc U . R 1 . .
C C47 0.60189(15) 0.62603(9) 0.05447(14) 0.0326(6) Uani d . . . 1 . .
C C48 0.60385(16) 0.67358(10) 0.07167(15) 0.0367(7) Uani d . . . 1 . .
H H48 0.622678 0.676338 0.117707 0.044 Uiso calc U . R 1 . .
C C49 0.52794(18) 0.69282(11) 0.06658(17) 0.0494(8) Uani d . . . 1 . .
H H49A 0.529201 0.722299 0.083595 0.074 Uiso calc U . R 1 . .
H H49B 0.496045 0.675215 0.091829 0.074 Uiso calc U . R 1 . .
H H49C 0.510249 0.693202 0.021065 0.074 Uiso calc U . R 1 . .
C C50 0.65287(18) 0.69922(10) 0.02933(16) 0.0452(8) Uani d . . . 1 . .
H H50A 0.652525 0.729599 0.042225 0.068 Uiso calc U . R 1 . .
H H50B 0.635866 0.696626 -0.016198 0.068 Uiso calc U . R 1 . .
H H50C 0.701715 0.687905 0.034766 0.068 Uiso calc U . R 1 . .
C C51 0.1337(2) 0.23903(12) 0.2613(2) 0.0636(11) Uani d . . . 1 . .
H H51A 0.174736 0.229095 0.28884 0.095 Uiso calc U . R 1 . .
H H51B 0.129112 0.221223 0.222143 0.095 Uiso calc U . R 1 . .
H H51C 0.090013 0.236633 0.285162 0.095 Uiso calc U . R 1 . .
C C52 0.08270(19) 0.30692(14) 0.16803(18) 0.0612(11) Uani d . . . 1 . .
H H52A 0.085911 0.33719 0.154994 0.092 Uiso calc U . R 1 . .
H H52B 0.034051 0.300724 0.180739 0.092 Uiso calc U . R 1 . .
H H52C 0.094076 0.28837 0.131606 0.092 Uiso calc U . R 1 . .
C C53 0.10504(14) 0.33272(9) 0.34895(14) 0.0311(6) Uani d . . . 1 . .
C C54 0.11420(16) 0.30911(10) 0.40787(15) 0.0373(7) Uani d . . . 1 . .
C C55 0.18012(17) 0.28187(11) 0.42442(16) 0.0446(8) Uani d . . . 1 . .
H H55 0.208345 0.280395 0.384725 0.053 Uiso calc U . R 1 . .
C C56 0.2282(2) 0.30251(15) 0.47829(18) 0.0653(11) Uani d . . . 1 . .
H H56A 0.269916 0.284041 0.487953 0.098 Uiso calc U . R 1 . .
H H56B 0.201249 0.305828 0.517359 0.098 Uiso calc U . R 1 . .
H H56C 0.244248 0.330847 0.463992 0.098 Uiso calc U . R 1 . .
C C57 0.1606(2) 0.23548(13) 0.4425(2) 0.0783(14) Uani d . . . 1 . .
H H57A 0.20447 0.218423 0.449247 0.117 Uiso calc U . R 1 . .
H H57B 0.13038 0.222743 0.407337 0.117 Uiso calc U . R 1 . .
H H57C 0.134631 0.235694 0.482426 0.117 Uiso calc U . R 1 . .
C C58 0.06126(17) 0.31123(11) 0.45289(16) 0.0437(8) Uani d . . . 1 . .
H H58 0.067764 0.29576 0.492443 0.052 Uiso calc U . R 1 . .
C C59 0.00016(17) 0.33503(11) 0.44158(16) 0.0465(8) Uani d . . . 1 . .
H H59 -0.035304 0.335772 0.472794 0.056 Uiso calc U . R 1 . .
C C60 -0.00940(16) 0.35787(11) 0.38458(16) 0.0433(8) Uani d . . . 1 . .
H H60 -0.051705 0.374428 0.376951 0.052 Uiso calc U . R 1 . .
C C61 0.04177(15) 0.35719(10) 0.33777(15) 0.0354(7) Uani d . . . 1 . .
C C62 0.02711(15) 0.38347(10) 0.27655(15) 0.0384(7) Uani d . . . 1 . .
H H62 0.066149 0.377219 0.24669 0.046 Uiso calc U . R 1 . .
C C63 -0.04442(18) 0.37131(13) 0.24109(18) 0.0550(9) Uani d . . . 1 . .
H H63A -0.049021 0.386476 0.19947 0.083 Uiso calc U . R 1 . .
H H63B -0.084006 0.379567 0.267713 0.083 Uiso calc U . R 1 . .
H H63C -0.045816 0.340152 0.233506 0.083 Uiso calc U . R 1 . .
C C64 0.02791(18) 0.43170(11) 0.29019(17) 0.0479(8) Uani d . . . 1 . .
H H64A 0.022347 0.447531 0.249179 0.072 Uiso calc U . R 1 . .
H H64B 0.073481 0.439608 0.312653 0.072 Uiso calc U . R 1 . .
H H64C -0.011582 0.438998 0.317495 0.072 Uiso calc U . R 1 . .
C C65 0.47086(18) 0.28536(12) 0.37964(17) 0.0512(9) Uani d . . . 1 . .
H H65A 0.489618 0.3148 0.378035 0.077 Uiso calc U . R 1 . .
H H65B 0.500601 0.266207 0.35466 0.077 Uiso calc U . R 1 . .
H H65C 0.471648 0.275599 0.424781 0.077 Uiso calc U . R 1 . .
C C66 0.3435(2) 0.22948(10) 0.36224(17) 0.0507(9) Uani d . . . 1 . .
H H66A 0.293984 0.226665 0.344908 0.076 Uiso calc U . R 1 . .
H H66B 0.345489 0.224935 0.409245 0.076 Uiso calc U . R 1 . .
H H66C 0.373421 0.20793 0.341972 0.076 Uiso calc U . R 1 . .
C C67 0.40065(15) 0.29095(9) 0.21561(13) 0.0319(6) Uani d . . . 1 . .
C C68 0.37713(16) 0.25610(10) 0.17522(14) 0.0354(7) Uani d . . . 1 . .
C C69 0.30916(17) 0.23104(10) 0.18446(16) 0.0426(8) Uani d . . . 1 . .
H H69 0.285779 0.243315 0.222765 0.051 Uiso calc U . R 1 . .
C C70 0.2566(2) 0.23561(13) 0.12477(17) 0.0569(10) Uani d . . . 1 . .
H H70A 0.211742 0.220821 0.133034 0.085 Uiso calc U . R 1 . .
H H70B 0.277728 0.22271 0.086935 0.085 Uiso calc U . R 1 . .
H H70C 0.246996 0.266196 0.116414 0.085 Uiso calc U . R 1 . .
C C71 0.3245(2) 0.18337(11) 0.1979(2) 0.0604(10) Uani d . . . 1 . .
H H71A 0.280123 0.168768 0.208228 0.091 Uiso calc U . R 1 . .
H H71B 0.359599 0.180728 0.234676 0.091 Uiso calc U . R 1 . .
H H71C 0.343734 0.170079 0.159482 0.091 Uiso calc U . R 1 . .
C C72 0.41802(19) 0.24408(11) 0.12301(15) 0.0454(8) Uani d . . . 1 . .
H H72 0.402175 0.220818 0.096027 0.054 Uiso calc U . R 1 . .
C C73 0.47996(19) 0.26496(11) 0.10999(15) 0.0481(9) Uani d . . . 1 . .
H H73 0.506618 0.256393 0.074309 0.058 Uiso calc U . R 1 . .
C C74 0.50321(18) 0.29853(11) 0.14920(16) 0.0447(8) Uani d . . . 1 . .
H H74 0.546269 0.312983 0.140054 0.054 Uiso calc U . R 1 . .
C C75 0.46541(16) 0.31194(10) 0.20197(14) 0.0367(7) Uani d . . . 1 . .
C C76 0.49416(16) 0.34991(10) 0.24091(15) 0.0400(7) Uani d . . . 1 . .
H H76 0.465845 0.352559 0.280416 0.048 Uiso calc U . R 1 . .
C C77 0.57340(18) 0.34466(14) 0.26312(19) 0.0612(10) Uani d . . . 1 . .
H H77A 0.587903 0.368483 0.292061 0.092 Uiso calc U . R 1 . .
H H77B 0.602735 0.344893 0.225218 0.092 Uiso calc U . R 1 . .
H H77C 0.580095 0.317268 0.286238 0.092 Uiso calc U . R 1 . .
C C78 0.4841(2) 0.39122(11) 0.20156(19) 0.0555(9) Uani d . . . 1 . .
H H78A 0.501161 0.41582 0.227777 0.083 Uiso calc U . R 1 . .
H H78B 0.433184 0.395074 0.189139 0.083 Uiso calc U . R 1 . .
H H78C 0.511347 0.389308 0.162474 0.083 Uiso calc U . R 1 . .
C C79 0.36518(18) 0.48203(11) 0.23547(17) 0.0492(8) Uani d . . . 1 . .
H H79A 0.407713 0.463589 0.23611 0.074 Uiso calc U . R 1 . .
H H79B 0.374563 0.506941 0.263811 0.074 Uiso calc U . R 1 . .
H H79C 0.353743 0.491987 0.191096 0.074 Uiso calc U . R 1 . .
C C80 0.21238(18) 0.48926(10) 0.25810(16) 0.0446(8) Uani d . . . 1 . .
H H80A 0.167832 0.474125 0.266411 0.067 Uiso calc U . R 1 . .
H H80B 0.20887 0.50161 0.214387 0.067 Uiso calc U . R 1 . .
H H80C 0.220359 0.512366 0.28999 0.067 Uiso calc U . R 1 . .
C C81 0.27577(18) 0.41133(11) 0.14290(15) 0.0435(8) Uani d . . . 1 . .
H H81 0.320364 0.427391 0.133469 0.052 Uiso calc U . R 1 . .
C C82 0.2805(2) 0.36669(12) 0.11543(16) 0.0525(9) Uani d . . . 1 . .
H H82A 0.321025 0.351455 0.137005 0.079 Uiso calc U . R 1 . .
H H82B 0.287494 0.368452 0.068828 0.079 Uiso calc U . R 1 . .
H H82C 0.23615 0.351027 0.122539 0.079 Uiso calc U . R 1 . .
C C83 0.21182(17) 0.43598(11) 0.11363(15) 0.0413(7) Uani d . . . 1 . .
C C84 0.22243(18) 0.46620(12) 0.06620(16) 0.0492(8) Uani d . . . 1 . .
H H84 0.269263 0.470748 0.051927 0.059 Uiso calc U . R 1 . .
C C85 0.1662(2) 0.48991(14) 0.03915(19) 0.0672(11) Uani d . . . 1 . .
H H85 0.174625 0.510972 0.007083 0.081 Uiso calc U . R 1 . .
C C86 0.0981(2) 0.48323(16) 0.0584(2) 0.0761(13) Uani d . . . 1 . .
H H86 0.05922 0.49963 0.039949 0.091 Uiso calc U . R 1 . .
C C87 0.0866(2) 0.45240(17) 0.1047(2) 0.0746(13) Uani d . . . 1 . .
H H87 0.03955 0.447205 0.117954 0.09 Uiso calc U . R 1 . .
C C88 0.14324(19) 0.42914(14) 0.13189(18) 0.0601(10) Uani d . . . 1 . .
H H88 0.134726 0.407989 0.163816 0.072 Uiso calc U . R 1 . .
C C89 0.31569(14) 0.44002(8) 0.39439(13) 0.0274(6) Uani d . . . 1 . .
C C90 0.26112(15) 0.45308(8) 0.43513(13) 0.0286(6) Uani d . . . 1 . .
C C91 0.18203(15) 0.44821(10) 0.41685(14) 0.0348(7) Uani d . . . 1 . .
H H91 0.17694 0.435051 0.372656 0.042 Uiso calc U . R 1 . .
C C92 0.14437(19) 0.49205(11) 0.41447(17) 0.0510(9) Uani d . . . 1 . .
H H92A 0.094423 0.488279 0.398733 0.077 Uiso calc U . R 1 . .
H H92B 0.168664 0.511292 0.385126 0.077 Uiso calc U . R 1 . .
H H92C 0.145934 0.504628 0.458037 0.077 Uiso calc U . R 1 . .
C C93 0.14530(17) 0.41867(11) 0.46393(16) 0.0468(8) Uani d . . . 1 . .
H H93A 0.094665 0.415578 0.450024 0.07 Uiso calc U . R 1 . .
H H93B 0.149303 0.431163 0.507541 0.07 Uiso calc U . R 1 . .
H H93C 0.168358 0.390318 0.464449 0.07 Uiso calc U . R 1 . .
C C94 0.27942(17) 0.47223(10) 0.49490(15) 0.0384(7) Uani d . . . 1 . .
H H94 0.242413 0.481227 0.521592 0.046 Uiso calc U . R 1 . .
C C95 0.34970(17) 0.47843(11) 0.51621(15) 0.0446(8) Uani d . . . 1 . .
H H95 0.361059 0.491308 0.557195 0.053 Uiso calc U . R 1 . .
C C96 0.40320(17) 0.46568(10) 0.47719(15) 0.0414(7) Uani d . . . 1 . .
H H96 0.451713 0.470104 0.491579 0.05 Uiso calc U . R 1 . .
C C97 0.38795(15) 0.44646(9) 0.41721(14) 0.0332(6) Uani d . . . 1 . .
C C98 0.45108(15) 0.43235(11) 0.37939(15) 0.0397(7) Uani d . . . 1 . .
H H98 0.432258 0.418743 0.338037 0.048 Uiso calc U . R 1 . .
C C99 0.4954(2) 0.39889(14) 0.41780(19) 0.0680(12) Uani d . . . 1 . .
H H99A 0.534227 0.388676 0.391775 0.102 Uiso calc U . R 1 . .
H H99B 0.464737 0.374554 0.428405 0.102 Uiso calc U . R 1 . .
H H99C 0.515589 0.411929 0.457923 0.102 Uiso calc U . R 1 . .
C C100 0.4985(2) 0.47052(14) 0.36250(19) 0.0648(11) Uani d . . . 1 . .
H H10A 0.535227 0.460786 0.333782 0.097 Uiso calc U . R 1 . .
H H10B 0.521454 0.482395 0.402335 0.097 Uiso calc U . R 1 . .
H H10C 0.469007 0.492797 0.340576 0.097 Uiso calc U . R 1 . .
C C1X 0.4123(2) 0.57185(15) 0.0881(2) 0.0750(9) Uani d U . D 1 . .
H H1XA 0.461913 0.58185 0.094 0.112 Uiso calc U . R 1 . .
H H1XB 0.396403 0.574227 0.042254 0.112 Uiso calc U . R 1 . .
H H1XC 0.409408 0.541709 0.101837 0.112 Uiso calc U . R 1 . .
C C2X 0.3657(2) 0.59877(14) 0.1278(2) 0.0730(7) Uani d U . D 1 . .
H H2XA 0.3704 0.629217 0.114397 0.088 Uiso calc U . R 1 . .
H H2XB 0.383078 0.596635 0.173757 0.088 Uiso calc U . R 1 . .
C C3X 0.2872(2) 0.58663(15) 0.1226(2) 0.0730(7) Uani d U . D 1 . .
H H3XA 0.270252 0.588572 0.076482 0.088 Uiso calc U . R 1 . .
H H3XB 0.282867 0.556134 0.135885 0.088 Uiso calc U . R 1 . .
C C4X 0.2395(2) 0.61230(15) 0.1606(2) 0.0758(7) Uani d U . D 1 . .
H H4XA 0.244172 0.64284 0.147686 0.091 Uiso calc U . R 1 . .
H H4XB 0.25616 0.61013 0.206842 0.091 Uiso calc U . R 1 . .
C C5X 0.1615(2) 0.60036(15) 0.1549(2) 0.0773(9) Uani d U . D 1 . .
H H5XA 0.135469 0.616767 0.186615 0.116 Uiso calc U . R 1 . .
H H5XB 0.156204 0.569465 0.163167 0.116 Uiso calc U . R 1 . .
H H5XC 0.141927 0.607066 0.111071 0.116 Uiso calc U . R 1 . .
C C1Y 0.8184(4) 0.37963(17) 0.4991(3) 0.1258(14) Uani d U . D 1 . .
H H1YA 0.836637 0.383644 0.455947 0.189 Uiso calc U . R 1 . .
H H1YB 0.813518 0.348776 0.50792 0.189 Uiso calc U . R 1 . .
H H1YC 0.851823 0.39251 0.531749 0.189 Uiso calc U . R 1 . .
C C2Y 0.7497(4) 0.40011(19) 0.5017(3) 0.1290(12) Uani d U . D 1 . .
H H2YA 0.717115 0.38817 0.466874 0.155 Uiso calc U . R 1 . .
H H2YB 0.75521 0.431311 0.493326 0.155 Uiso calc U . R 1 . .
C C3Y 0.7168(4) 0.39427(19) 0.5650(3) 0.1316(12) Uani d U . D 1 . .
H H3YA 0.700276 0.363964 0.564553 0.158 Uiso calc U . R 1 . .
H H3YB 0.757506 0.395498 0.597525 0.158 Uiso calc U . R 1 . .
C C4Y 0.6661(4) 0.41553(19) 0.5909(3) 0.1344(13) Uani d U . D 1 . .
H H4YC 0.626884 0.417282 0.556935 0.161 Uiso calc U . R 1 . .
H H4YD 0.684631 0.445231 0.596734 0.161 Uiso calc U . R 1 . .
C C5Y 0.6314(4) 0.40546(19) 0.6508(3) 0.1352(15) Uani d U . D 1 . .
H H5YA 0.584141 0.419134 0.649872 0.203 Uiso calc U . R 1 . .
H H5YB 0.660762 0.416319 0.687942 0.203 Uiso calc U . R 1 . .
H H5YC 0.625963 0.374178 0.654614 0.203 Uiso calc U . R 1 . .
C C1Z 0.4149(5) 0.1099(2) 0.5404(4) 0.1541(17) Uani d U . D 1 . .
H H1ZA 0.392884 0.089308 0.569236 0.185 Uiso calc U . R 1 . .
H H1ZB 0.466716 0.110643 0.550152 0.185 Uiso calc U . R 1 . .
H H1ZC 0.405228 0.10101 0.495222 0.185 Uiso calc U . R 1 . .
C C2Z 0.3865(4) 0.1505(2) 0.5495(4) 0.1542(15) Uani d U . D 1 . .
H H2ZA 0.400551 0.168355 0.512585 0.185 Uiso calc U . R 1 . .
H H2ZB 0.411805 0.162523 0.588755 0.185 Uiso calc U . R 1 . .
C C3Z 0.3052(4) 0.1588(2) 0.5569(4) 0.1556(15) Uani d U . D 1 . .
H H3ZA 0.303368 0.181306 0.590663 0.187 Uiso calc U . R 1 . .
H H3ZB 0.288342 0.172769 0.51582 0.187 Uiso calc U . R 1 . .
C C4Z 0.2592(4) 0.1344(2) 0.5686(4) 0.1554(15) Uani d U . D 1 . .
H H4ZA 0.276449 0.119296 0.608734 0.186 Uiso calc U . R 1 . .
H H4ZB 0.258809 0.112525 0.533688 0.186 Uiso calc U . R 1 . .
C C5Z 0.1817(4) 0.1446(2) 0.5778(4) 0.1477(17) Uani d U . D 1 . .
H H5ZA 0.168146 0.133273 0.619735 0.221 Uiso calc U . R 1 . .
H H5ZB 0.151861 0.13124 0.542954 0.221 Uiso calc U . R 1 . .
H H5ZC 0.174808 0.175869 0.576833 0.221 Uiso calc U . R 1 . .
N N1 0.80073(12) 0.68215(7) 0.19932(11) 0.0279(5) Uani d . . . 1 . .
N N2 0.84048(11) 0.55990(7) 0.24484(11) 0.0271(5) Uani d . . . 1 . .
N N3 0.65313(11) 0.60343(7) 0.16274(11) 0.0263(5) Uani d . . . 1 . .
N N4 0.15900(11) 0.33116(7) 0.30220(11) 0.0286(5) Uani d . . . 1 . .
N N5 0.36021(12) 0.30516(7) 0.26913(11) 0.0295(5) Uani d . . . 1 . .
N N6 0.29889(11) 0.42017(7) 0.33274(10) 0.0265(5) Uani d . . . 1 . .
O O1 0.67027(10) 0.61625(6) 0.28295(9) 0.0321(4) Uani d . . . 1 . .
O O3 0.27168(10) 0.40776(6) 0.21373(9) 0.0337(4) Uani d . . . 1 . .
Si Si1 0.85735(4) 0.68789(2) 0.26677(4) 0.02964(17) Uani d . . . 1 . .
H H1S 0.8448(14) 0.6458(8) 0.2951(13) 0.027(7) Uiso d . . . 1 . .
Si Si2 0.87996(4) 0.54984(2) 0.17404(4) 0.03130(17) Uani d . . . 1 . .
H H2S 0.8270(15) 0.5750(9) 0.1286(13) 0.033(8) Uiso d . . . 1 . .
Si Si3 0.60012(4) 0.60878(3) 0.22652(4) 0.03061(17) Uani d . . . 1 . .
Si Si4 0.14767(4) 0.29642(3) 0.23811(4) 0.03775(19) Uani d . . . 1 . .
H H4S 0.2162(15) 0.3034(9) 0.2122(14) 0.038(8) Uiso d . . . 1 . .
Si Si5 0.37724(4) 0.28439(3) 0.34438(4) 0.03413(18) Uani d . . . 1 . .
H H5S 0.3341(14) 0.3161(8) 0.3799(13) 0.026(7) Uiso d . . . 1 . .
Si Si6 0.28817(4) 0.45081(2) 0.26472(4) 0.03058(17) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 N1 . 2.252(2) ?
Y1 N3 . 2.276(2) ?
Y1 N2 . 2.293(2) ?
Y1 O1 . 2.3189(19) ?
Y1 H1S . 2.43(3) ?
Y1 H2S . 2.48(3) ?
Y2 N4 . 2.264(2) ?
Y2 N5 . 2.282(2) ?
Y2 N6 . 2.285(2) ?
Y2 O3 . 2.3169(19) ?
Y2 H4S . 2.45(3) ?
Y2 H5S . 2.41(3) ?
C1 Si1 . 1.862(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 Si1 . 1.866(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 C11 . 1.415(4) ?
C3 C4 . 1.423(4) ?
C3 N1 . 1.437(3) ?
C4 C8 . 1.392(4) ?
C4 C5 . 1.515(4) ?
C5 C6 . 1.529(5) ?
C5 C7 . 1.531(5) ?
C5 H5 . 1.0 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.377(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.375(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.397(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.527(4) ?
C12 C13 . 1.527(4) ?
C12 C14 . 1.532(5) ?
C12 H12 . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 Si2 . 1.868(3) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 Si2 . 1.864(3) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.418(4) ?
C17 C25 . 1.421(4) ?
C17 N2 . 1.442(3) ?
C18 C22 . 1.398(4) ?
C18 C19 . 1.516(4) ?
C19 C20 . 1.538(4) ?
C19 C21 . 1.539(4) ?
C19 H19 . 1.0 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.376(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.372(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.394(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.515(4) ?
C26 C27 . 1.525(4) ?
C26 C28 . 1.539(4) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 Si3 . 1.855(3) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 Si3 . 1.860(3) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 O1 . 1.469(4) ?
C31 C32 . 1.500(5) ?
C31 C33 . 1.517(4) ?
C31 H31 . 1.0 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C38 . 1.373(5) ?
C33 C34 . 1.377(5) ?
C34 C35 . 1.380(5) ?
C34 H34 . 0.95 ?
C35 C36 . 1.381(7) ?
C35 H35 . 0.95 ?
C36 C37 . 1.385(6) ?
C36 H36 . 0.95 ?
C37 C38 . 1.382(5) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C39 C47 . 1.414(4) ?
C39 C40 . 1.419(4) ?
C39 N3 . 1.438(3) ?
C40 C44 . 1.395(4) ?
C40 C41 . 1.515(4) ?
C41 C43 . 1.533(4) ?
C41 C42 . 1.533(5) ?
C41 H41 . 1.0 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 C45 . 1.373(5) ?
C44 H44 . 0.95 ?
C45 C46 . 1.373(5) ?
C45 H45 . 0.95 ?
C46 C47 . 1.396(4) ?
C46 H46 . 0.95 ?
C47 C48 . 1.518(4) ?
C48 C50 . 1.525(4) ?
C48 C49 . 1.539(4) ?
C48 H48 . 1.0 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 Si4 . 1.867(4) ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 Si4 . 1.869(4) ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 C61 . 1.415(4) ?
C53 C54 . 1.423(4) ?
C53 N4 . 1.435(3) ?
C54 C58 . 1.396(4) ?
C54 C55 . 1.519(4) ?
C55 C56 . 1.534(5) ?
C55 C57 . 1.536(5) ?
C55 H55 . 1.0 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 C59 . 1.371(5) ?
C58 H58 . 0.95 ?
C59 C60 . 1.378(5) ?
C59 H59 . 0.95 ?
C60 C61 . 1.397(4) ?
C60 H60 . 0.95 ?
C61 C62 . 1.518(4) ?
C62 C64 . 1.523(5) ?
C62 C63 . 1.538(4) ?
C62 H62 . 1.0 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
C64 H64A . 0.98 ?
C64 H64B . 0.98 ?
C64 H64C . 0.98 ?
C65 Si5 . 1.861(3) ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C66 Si5 . 1.861(3) ?
C66 H66A . 0.98 ?
C66 H66B . 0.98 ?
C66 H66C . 0.98 ?
C67 C75 . 1.418(4) ?
C67 C68 . 1.422(4) ?
C67 N5 . 1.442(3) ?
C68 C72 . 1.406(4) ?
C68 C69 . 1.512(5) ?
C69 C71 . 1.530(5) ?
C69 C70 . 1.542(5) ?
C69 H69 . 1.0 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 C73 . 1.367(5) ?
C72 H72 . 0.95 ?
C73 C74 . 1.376(5) ?
C73 H73 . 0.95 ?
C74 C75 . 1.395(4) ?
C74 H74 . 0.95 ?
C75 C76 . 1.510(4) ?
C76 C78 . 1.525(5) ?
C76 C77 . 1.537(4) ?
C76 H76 . 1.0 ?
C77 H77A . 0.98 ?
C77 H77B . 0.98 ?
C77 H77C . 0.98 ?
C78 H78A . 0.98 ?
C78 H78B . 0.98 ?
C78 H78C . 0.98 ?
C79 Si6 . 1.864(3) ?
C79 H79A . 0.98 ?
C79 H79B . 0.98 ?
C79 H79C . 0.98 ?
C80 Si6 . 1.853(3) ?
C80 H80A . 0.98 ?
C80 H80B . 0.98 ?
C80 H80C . 0.98 ?
C81 O3 . 1.473(4) ?
C81 C82 . 1.502(5) ?
C81 C83 . 1.518(4) ?
C81 H81 . 1.0 ?
C82 H82A . 0.98 ?
C82 H82B . 0.98 ?
C82 H82C . 0.98 ?
C83 C88 . 1.373(5) ?
C83 C84 . 1.378(5) ?
C84 C85 . 1.378(5) ?
C84 H84 . 0.95 ?
C85 C86 . 1.371(6) ?
C85 H85 . 0.95 ?
C86 C87 . 1.379(6) ?
C86 H86 . 0.95 ?
C87 C88 . 1.377(5) ?
C87 H87 . 0.95 ?
C88 H88 . 0.95 ?
C89 C90 . 1.417(4) ?
C89 C97 . 1.422(4) ?
C89 N6 . 1.434(3) ?
C90 C94 . 1.396(4) ?
C90 C91 . 1.515(4) ?
C91 C93 . 1.527(4) ?
C91 C92 . 1.532(4) ?
C91 H91 . 1.0 ?
C92 H92A . 0.98 ?
C92 H92B . 0.98 ?
C92 H92C . 0.98 ?
C93 H93A . 0.98 ?
C93 H93B . 0.98 ?
C93 H93C . 0.98 ?
C94 C95 . 1.378(4) ?
C94 H94 . 0.95 ?
C95 C96 . 1.377(4) ?
C95 H95 . 0.95 ?
C96 C97 . 1.391(4) ?
C96 H96 . 0.95 ?
C97 C98 . 1.516(4) ?
C98 C99 . 1.525(5) ?
C98 C100 . 1.531(5) ?
C98 H98 . 1.0 ?
C99 H99A . 0.98 ?
C99 H99B . 0.98 ?
C99 H99C . 0.98 ?
C100 H10A . 0.98 ?
C100 H10B . 0.98 ?
C100 H10C . 0.98 ?
C1X C2X . 1.486(5) ?
C1X H1XA . 0.98 ?
C1X H1XB . 0.98 ?
C1X H1XC . 0.98 ?
C2X C3X . 1.514(5) ?
C2X H2XA . 0.99 ?
C2X H2XB . 0.99 ?
C3X C4X . 1.457(5) ?
C3X H3XA . 0.99 ?
C3X H3XB . 0.99 ?
C4X C5X . 1.506(5) ?
C4X H4XA . 0.99 ?
C4X H4XB . 0.99 ?
C5X H5XA . 0.98 ?
C5X H5XB . 0.98 ?
C5X H5XC . 0.98 ?
C1Y C2Y . 1.437(7) ?
C1Y H1YA . 0.98 ?
C1Y H1YB . 0.98 ?
C1Y H1YC . 0.98 ?
C2Y C3Y . 1.486(7) ?
C2Y H2YA . 0.99 ?
C2Y H2YB . 0.99 ?
C3Y C4Y . 1.295(7) ?
C3Y H3YA . 0.99 ?
C3Y H3YB . 0.99 ?
C4Y C5Y . 1.461(7) ?
C4Y H4YC . 0.99 ?
C4Y H4YD . 0.99 ?
C5Y H5YA . 0.98 ?
C5Y H5YB . 0.98 ?
C5Y H5YC . 0.98 ?
C1Z C2Z . 1.385(8) ?
C1Z H1ZA . 0.98 ?
C1Z H1ZB . 0.98 ?
C1Z H1ZC . 0.98 ?
C2Z C3Z . 1.558(9) ?
C2Z H2ZA . 0.99 ?
C2Z H2ZB . 0.99 ?
C3Z C4Z . 1.181(8) ?
C3Z H3ZA . 0.99 ?
C3Z H3ZB . 0.99 ?
C4Z C5Z . 1.506(9) ?
C4Z H4ZA . 0.99 ?
C4Z H4ZB . 0.99 ?
C5Z H5ZA . 0.98 ?
C5Z H5ZB . 0.98 ?
C5Z H5ZC . 0.98 ?
N1 Si1 . 1.714(2) ?
N2 Si2 . 1.702(2) ?
N3 Si3 . 1.699(2) ?
N4 Si4 . 1.712(2) ?
N5 Si5 . 1.697(2) ?
N6 Si6 . 1.700(2) ?
O1 Si3 . 1.7239(19) ?
O3 Si6 . 1.719(2) ?
Si1 H1S . 1.46(3) ?
Si2 H2S . 1.54(3) ?
Si4 H4S . 1.43(3) ?
Si5 H5S . 1.49(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Y1 N3 . . 111.14(8) ?
N1 Y1 N2 . . 121.75(8) ?
N3 Y1 N2 . . 124.52(8) ?
N1 Y1 O1 . . 107.47(8) ?
N3 Y1 O1 . . 66.47(7) ?
N2 Y1 O1 . . 108.97(7) ?
N1 Y1 H1S . . 61.1(6) ?
N3 Y1 H1S . . 153.6(6) ?
N2 Y1 H1S . . 74.4(6) ?
O1 Y1 H1S . . 90.9(6) ?
N1 Y1 H2S . . 101.8(6) ?
N3 Y1 H2S . . 93.9(6) ?
N2 Y1 H2S . . 61.5(6) ?
O1 Y1 H2S . . 149.1(6) ?
H1S Y1 H2S . . 112.3(9) ?
N4 Y2 N5 . . 120.43(8) ?
N4 Y2 N6 . . 114.92(8) ?
N5 Y2 N6 . . 121.95(8) ?
N4 Y2 O3 . . 108.67(7) ?
N5 Y2 O3 . . 108.85(7) ?
N6 Y2 O3 . . 66.21(7) ?
N4 Y2 H4S . . 59.9(7) ?
N5 Y2 H4S . . 75.0(7) ?
N6 Y2 H4S . . 154.5(7) ?
O3 Y2 H4S . . 91.0(7) ?
N4 Y2 H5S . . 100.6(6) ?
N5 Y2 H5S . . 61.1(6) ?
N6 Y2 H5S . . 93.7(6) ?
O3 Y2 H5S . . 149.3(6) ?
H4S Y2 H5S . . 111.8(9) ?
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 ?
C11 C3 C4 . . 118.9(3) ?
C11 C3 N1 . . 121.2(3) ?
C4 C3 N1 . . 119.9(2) ?
C8 C4 C3 . . 119.2(3) ?
C8 C4 C5 . . 118.4(3) ?
C3 C4 C5 . . 122.3(3) ?
C4 C5 C6 . . 111.3(3) ?
C4 C5 C7 . . 113.2(3) ?
C6 C5 C7 . . 110.0(3) ?
C4 C5 H5 . . 107.4 ?
C6 C5 H5 . . 107.4 ?
C7 C5 H5 . . 107.4 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C4 . . 121.5(3) ?
C9 C8 H8 . . 119.3 ?
C4 C8 H8 . . 119.3 ?
C10 C9 C8 . . 119.6(3) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
C9 C10 C11 . . 121.6(3) ?
C9 C10 H10 . . 119.2 ?
C11 C10 H10 . . 119.2 ?
C10 C11 C3 . . 119.2(3) ?
C10 C11 C12 . . 117.9(3) ?
C3 C11 C12 . . 122.9(3) ?
C13 C12 C11 . . 113.2(3) ?
C13 C12 C14 . . 108.5(3) ?
C11 C12 C14 . . 111.2(3) ?
C13 C12 H12 . . 107.9 ?
C11 C12 H12 . . 107.9 ?
C14 C12 H12 . . 107.9 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 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 ?
C18 C17 C25 . . 118.4(3) ?
C18 C17 N2 . . 121.6(2) ?
C25 C17 N2 . . 120.0(2) ?
C22 C18 C17 . . 119.3(3) ?
C22 C18 C19 . . 117.5(3) ?
C17 C18 C19 . . 123.2(2) ?
C18 C19 C20 . . 111.1(3) ?
C18 C19 C21 . . 111.9(3) ?
C20 C19 C21 . . 109.6(3) ?
C18 C19 H19 . . 108.0 ?
C20 C19 H19 . . 108.0 ?
C21 C19 H19 . . 108.0 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C18 . . 121.9(3) ?
C23 C22 H22 . . 119.1 ?
C18 C22 H22 . . 119.1 ?
C24 C23 C22 . . 119.0(3) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C23 C24 C25 . . 122.0(3) ?
C23 C24 H24 . . 119.0 ?
C25 C24 H24 . . 119.0 ?
C24 C25 C17 . . 119.4(3) ?
C24 C25 C26 . . 118.0(3) ?
C17 C25 C26 . . 122.5(3) ?
C25 C26 C27 . . 110.5(3) ?
C25 C26 C28 . . 113.2(3) ?
C27 C26 C28 . . 109.3(3) ?
C25 C26 H26 . . 107.9 ?
C27 C26 H26 . . 107.9 ?
C28 C26 H26 . . 107.9 ?
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 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
Si3 C29 H29A . . 109.5 ?
Si3 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
Si3 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Si3 C30 H30A . . 109.5 ?
Si3 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
Si3 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
O1 C31 C32 . . 108.4(3) ?
O1 C31 C33 . . 110.9(2) ?
C32 C31 C33 . . 112.0(3) ?
O1 C31 H31 . . 108.5 ?
C32 C31 H31 . . 108.5 ?
C33 C31 H31 . . 108.5 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C38 C33 C34 . . 118.5(3) ?
C38 C33 C31 . . 122.0(3) ?
C34 C33 C31 . . 119.5(3) ?
C33 C34 C35 . . 121.4(4) ?
C33 C34 H34 . . 119.3 ?
C35 C34 H34 . . 119.3 ?
C34 C35 C36 . . 120.1(4) ?
C34 C35 H35 . . 120.0 ?
C36 C35 H35 . . 120.0 ?
C35 C36 C37 . . 118.7(4) ?
C35 C36 H36 . . 120.7 ?
C37 C36 H36 . . 120.7 ?
C38 C37 C36 . . 120.6(4) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
C33 C38 C37 . . 120.7(4) ?
C33 C38 H38 . . 119.6 ?
C37 C38 H38 . . 119.6 ?
C47 C39 C40 . . 118.4(3) ?
C47 C39 N3 . . 121.4(2) ?
C40 C39 N3 . . 120.2(2) ?
C44 C40 C39 . . 119.4(3) ?
C44 C40 C41 . . 117.9(3) ?
C39 C40 C41 . . 122.7(3) ?
C40 C41 C43 . . 112.9(3) ?
C40 C41 C42 . . 109.7(3) ?
C43 C41 C42 . . 108.9(3) ?
C40 C41 H41 . . 108.4 ?
C43 C41 H41 . . 108.4 ?
C42 C41 H41 . . 108.4 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C45 C44 C40 . . 121.9(3) ?
C45 C44 H44 . . 119.0 ?
C40 C44 H44 . . 119.0 ?
C44 C45 C46 . . 119.0(3) ?
C44 C45 H45 . . 120.5 ?
C46 C45 H45 . . 120.5 ?
C45 C46 C47 . . 121.9(3) ?
C45 C46 H46 . . 119.1 ?
C47 C46 H46 . . 119.1 ?
C46 C47 C39 . . 119.5(3) ?
C46 C47 C48 . . 117.5(3) ?
C39 C47 C48 . . 123.0(3) ?
C47 C48 C50 . . 112.4(3) ?
C47 C48 C49 . . 110.5(3) ?
C50 C48 C49 . . 109.8(3) ?
C47 C48 H48 . . 108.0 ?
C50 C48 H48 . . 108.0 ?
C49 C48 H48 . . 108.0 ?
C48 C49 H49A . . 109.5 ?
C48 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C48 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C48 C50 H50A . . 109.5 ?
C48 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C48 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
Si4 C51 H51A . . 109.5 ?
Si4 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
Si4 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
Si4 C52 H52A . . 109.5 ?
Si4 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
Si4 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C61 C53 C54 . . 118.5(3) ?
C61 C53 N4 . . 121.4(3) ?
C54 C53 N4 . . 120.1(3) ?
C58 C54 C53 . . 119.2(3) ?
C58 C54 C55 . . 118.2(3) ?
C53 C54 C55 . . 122.6(3) ?
C54 C55 C56 . . 111.6(3) ?
C54 C55 C57 . . 112.1(3) ?
C56 C55 C57 . . 110.7(3) ?
C54 C55 H55 . . 107.4 ?
C56 C55 H55 . . 107.4 ?
C57 C55 H55 . . 107.4 ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C55 C57 H57A . . 109.5 ?
C55 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C55 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C59 C58 C54 . . 121.8(3) ?
C59 C58 H58 . . 119.1 ?
C54 C58 H58 . . 119.1 ?
C58 C59 C60 . . 119.5(3) ?
C58 C59 H59 . . 120.3 ?
C60 C59 H59 . . 120.3 ?
C59 C60 C61 . . 121.4(3) ?
C59 C60 H60 . . 119.3 ?
C61 C60 H60 . . 119.3 ?
C60 C61 C53 . . 119.6(3) ?
C60 C61 C62 . . 118.0(3) ?
C53 C61 C62 . . 122.5(3) ?
C61 C62 C64 . . 112.0(3) ?
C61 C62 C63 . . 112.3(3) ?
C64 C62 C63 . . 109.2(3) ?
C61 C62 H62 . . 107.7 ?
C64 C62 H62 . . 107.7 ?
C63 C62 H62 . . 107.7 ?
C62 C63 H63A . . 109.5 ?
C62 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C62 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
C62 C64 H64A . . 109.5 ?
C62 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C62 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
Si5 C65 H65A . . 109.5 ?
Si5 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
Si5 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
Si5 C66 H66A . . 109.5 ?
Si5 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
Si5 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C75 C67 C68 . . 118.3(3) ?
C75 C67 N5 . . 120.1(3) ?
C68 C67 N5 . . 121.6(3) ?
C72 C68 C67 . . 119.2(3) ?
C72 C68 C69 . . 117.2(3) ?
C67 C68 C69 . . 123.6(3) ?
C68 C69 C71 . . 111.7(3) ?
C68 C69 C70 . . 110.9(3) ?
C71 C69 C70 . . 109.9(3) ?
C68 C69 H69 . . 108.1 ?
C71 C69 H69 . . 108.1 ?
C70 C69 H69 . . 108.1 ?
C69 C70 H70A . . 109.5 ?
C69 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C69 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C69 C71 H71A . . 109.5 ?
C69 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C69 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C73 C72 C68 . . 121.8(3) ?
C73 C72 H72 . . 119.1 ?
C68 C72 H72 . . 119.1 ?
C72 C73 C74 . . 119.2(3) ?
C72 C73 H73 . . 120.4 ?
C74 C73 H73 . . 120.4 ?
C73 C74 C75 . . 121.9(3) ?
C73 C74 H74 . . 119.0 ?
C75 C74 H74 . . 119.0 ?
C74 C75 C67 . . 119.5(3) ?
C74 C75 C76 . . 117.9(3) ?
C67 C75 C76 . . 122.5(3) ?
C75 C76 C78 . . 110.0(3) ?
C75 C76 C77 . . 112.8(3) ?
C78 C76 C77 . . 109.8(3) ?
C75 C76 H76 . . 108.1 ?
C78 C76 H76 . . 108.1 ?
C77 C76 H76 . . 108.1 ?
C76 C77 H77A . . 109.5 ?
C76 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
C76 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
C76 C78 H78A . . 109.5 ?
C76 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
C76 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
Si6 C79 H79A . . 109.5 ?
Si6 C79 H79B . . 109.5 ?
H79A C79 H79B . . 109.5 ?
Si6 C79 H79C . . 109.5 ?
H79A C79 H79C . . 109.5 ?
H79B C79 H79C . . 109.5 ?
Si6 C80 H80A . . 109.5 ?
Si6 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
Si6 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
O3 C81 C82 . . 108.2(3) ?
O3 C81 C83 . . 110.6(2) ?
C82 C81 C83 . . 112.1(3) ?
O3 C81 H81 . . 108.6 ?
C82 C81 H81 . . 108.6 ?
C83 C81 H81 . . 108.6 ?
C81 C82 H82A . . 109.5 ?
C81 C82 H82B . . 109.5 ?
H82A C82 H82B . . 109.5 ?
C81 C82 H82C . . 109.5 ?
H82A C82 H82C . . 109.5 ?
H82B C82 H82C . . 109.5 ?
C88 C83 C84 . . 118.2(3) ?
C88 C83 C81 . . 122.7(3) ?
C84 C83 C81 . . 119.0(3) ?
C85 C84 C83 . . 121.0(3) ?
C85 C84 H84 . . 119.5 ?
C83 C84 H84 . . 119.5 ?
C86 C85 C84 . . 120.2(4) ?
C86 C85 H85 . . 119.9 ?
C84 C85 H85 . . 119.9 ?
C85 C86 C87 . . 119.2(4) ?
C85 C86 H86 . . 120.4 ?
C87 C86 H86 . . 120.4 ?
C88 C87 C86 . . 120.2(4) ?
C88 C87 H87 . . 119.9 ?
C86 C87 H87 . . 119.9 ?
C83 C88 C87 . . 121.1(4) ?
C83 C88 H88 . . 119.4 ?
C87 C88 H88 . . 119.4 ?
C90 C89 C97 . . 117.7(2) ?
C90 C89 N6 . . 121.3(2) ?
C97 C89 N6 . . 120.9(2) ?
C94 C90 C89 . . 119.8(3) ?
C94 C90 C91 . . 116.9(2) ?
C89 C90 C91 . . 123.3(2) ?
C90 C91 C93 . . 111.6(2) ?
C90 C91 C92 . . 111.1(3) ?
C93 C91 C92 . . 109.4(3) ?
C90 C91 H91 . . 108.2 ?
C93 C91 H91 . . 108.2 ?
C92 C91 H91 . . 108.2 ?
C91 C92 H92A . . 109.5 ?
C91 C92 H92B . . 109.5 ?
H92A C92 H92B . . 109.5 ?
C91 C92 H92C . . 109.5 ?
H92A C92 H92C . . 109.5 ?
H92B C92 H92C . . 109.5 ?
C91 C93 H93A . . 109.5 ?
C91 C93 H93B . . 109.5 ?
H93A C93 H93B . . 109.5 ?
C91 C93 H93C . . 109.5 ?
H93A C93 H93C . . 109.5 ?
H93B C93 H93C . . 109.5 ?
C95 C94 C90 . . 121.8(3) ?
C95 C94 H94 . . 119.1 ?
C90 C94 H94 . . 119.1 ?
C96 C95 C94 . . 119.0(3) ?
C96 C95 H95 . . 120.5 ?
C94 C95 H95 . . 120.5 ?
C95 C96 C97 . . 121.6(3) ?
C95 C96 H96 . . 119.2 ?
C97 C96 H96 . . 119.2 ?
C96 C97 C89 . . 120.1(3) ?
C96 C97 C98 . . 117.1(3) ?
C89 C97 C98 . . 122.8(3) ?
C97 C98 C99 . . 110.2(3) ?
C97 C98 C100 . . 111.7(3) ?
C99 C98 C100 . . 109.9(3) ?
C97 C98 H98 . . 108.3 ?
C99 C98 H98 . . 108.3 ?
C100 C98 H98 . . 108.3 ?
C98 C99 H99A . . 109.5 ?
C98 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
C98 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
C98 C100 H10A . . 109.5 ?
C98 C100 H10B . . 109.5 ?
H10A C100 H10B . . 109.5 ?
C98 C100 H10C . . 109.5 ?
H10A C100 H10C . . 109.5 ?
H10B C100 H10C . . 109.5 ?
C2X C1X H1XA . . 109.5 ?
C2X C1X H1XB . . 109.5 ?
H1XA C1X H1XB . . 109.5 ?
C2X C1X H1XC . . 109.5 ?
H1XA C1X H1XC . . 109.5 ?
H1XB C1X H1XC . . 109.5 ?
C1X C2X C3X . . 114.7(4) ?
C1X C2X H2XA . . 108.6 ?
C3X C2X H2XA . . 108.6 ?
C1X C2X H2XB . . 108.6 ?
C3X C2X H2XB . . 108.6 ?
H2XA C2X H2XB . . 107.6 ?
C4X C3X C2X . . 116.4(4) ?
C4X C3X H3XA . . 108.2 ?
C2X C3X H3XA . . 108.2 ?
C4X C3X H3XB . . 108.2 ?
C2X C3X H3XB . . 108.2 ?
H3XA C3X H3XB . . 107.3 ?
C3X C4X C5X . . 116.2(4) ?
C3X C4X H4XA . . 108.2 ?
C5X C4X H4XA . . 108.2 ?
C3X C4X H4XB . . 108.2 ?
C5X C4X H4XB . . 108.2 ?
H4XA C4X H4XB . . 107.4 ?
C4X C5X H5XA . . 109.5 ?
C4X C5X H5XB . . 109.5 ?
H5XA C5X H5XB . . 109.5 ?
C4X C5X H5XC . . 109.5 ?
H5XA C5X H5XC . . 109.5 ?
H5XB C5X H5XC . . 109.5 ?
C2Y C1Y H1YA . . 109.5 ?
C2Y C1Y H1YB . . 109.5 ?
H1YA C1Y H1YB . . 109.5 ?
C2Y C1Y H1YC . . 109.5 ?
H1YA C1Y H1YC . . 109.5 ?
H1YB C1Y H1YC . . 109.5 ?
C1Y C2Y C3Y . . 113.1(6) ?
C1Y C2Y H2YA . . 109.0 ?
C3Y C2Y H2YA . . 109.0 ?
C1Y C2Y H2YB . . 109.0 ?
C3Y C2Y H2YB . . 109.0 ?
H2YA C2Y H2YB . . 107.8 ?
C4Y C3Y C2Y . . 130.5(7) ?
C4Y C3Y H3YA . . 104.6 ?
C2Y C3Y H3YA . . 104.6 ?
C4Y C3Y H3YB . . 104.6 ?
C2Y C3Y H3YB . . 104.6 ?
H3YA C3Y H3YB . . 105.7 ?
C3Y C4Y C5Y . . 127.6(6) ?
C3Y C4Y H4YC . . 105.4 ?
C5Y C4Y H4YC . . 105.4 ?
C3Y C4Y H4YD . . 105.4 ?
C5Y C4Y H4YD . . 105.4 ?
H4YC C4Y H4YD . . 106.0 ?
C4Y C5Y H5YA . . 109.5 ?
C4Y C5Y H5YB . . 109.5 ?
H5YA C5Y H5YB . . 109.5 ?
C4Y C5Y H5YC . . 109.5 ?
H5YA C5Y H5YC . . 109.5 ?
H5YB C5Y H5YC . . 109.5 ?
C2Z C1Z H1ZA . . 109.5 ?
C2Z C1Z H1ZB . . 109.5 ?
H1ZA C1Z H1ZB . . 109.5 ?
C2Z C1Z H1ZC . . 109.5 ?
H1ZA C1Z H1ZC . . 109.5 ?
H1ZB C1Z H1ZC . . 109.5 ?
C1Z C2Z C3Z . . 123.2(7) ?
C1Z C2Z H2ZA . . 106.5 ?
C3Z C2Z H2ZA . . 106.5 ?
C1Z C2Z H2ZB . . 106.5 ?
C3Z C2Z H2ZB . . 106.5 ?
H2ZA C2Z H2ZB . . 106.5 ?
C4Z C3Z C2Z . . 129.8(8) ?
C4Z C3Z H3ZA . . 104.8 ?
C2Z C3Z H3ZA . . 104.8 ?
C4Z C3Z H3ZB . . 104.8 ?
C2Z C3Z H3ZB . . 104.8 ?
H3ZA C3Z H3ZB . . 105.8 ?
C3Z C4Z C5Z . . 127.4(8) ?
C3Z C4Z H4ZA . . 105.5 ?
C5Z C4Z H4ZA . . 105.5 ?
C3Z C4Z H4ZB . . 105.5 ?
C5Z C4Z H4ZB . . 105.5 ?
H4ZA C4Z H4ZB . . 106.0 ?
C4Z C5Z H5ZA . . 109.5 ?
C4Z C5Z H5ZB . . 109.5 ?
H5ZA C5Z H5ZB . . 109.5 ?
C4Z C5Z H5ZC . . 109.5 ?
H5ZA C5Z H5ZC . . 109.5 ?
H5ZB C5Z H5ZC . . 109.5 ?
C3 N1 Si1 . . 117.40(17) ?
C3 N1 Y1 . . 140.81(17) ?
Si1 N1 Y1 . . 100.39(10) ?
C17 N2 Si2 . . 118.21(17) ?
C17 N2 Y1 . . 141.18(17) ?
Si2 N2 Y1 . . 100.61(10) ?
C39 N3 Si3 . . 121.87(17) ?
C39 N3 Y1 . . 137.53(17) ?
Si3 N3 Y1 . . 100.56(10) ?
C53 N4 Si4 . . 118.63(18) ?
C53 N4 Y2 . . 139.39(18) ?
Si4 N4 Y2 . . 101.03(10) ?
C67 N5 Si5 . . 120.37(18) ?
C67 N5 Y2 . . 139.72(17) ?
Si5 N5 Y2 . . 99.87(10) ?
C89 N6 Si6 . . 120.28(17) ?
C89 N6 Y2 . . 139.23(17) ?
Si6 N6 Y2 . . 100.37(10) ?
C31 O1 Si3 . . 122.67(18) ?
C31 O1 Y1 . . 137.67(17) ?
Si3 O1 Y1 . . 98.17(8) ?
C81 O3 Si6 . . 122.19(18) ?
C81 O3 Y2 . . 137.60(17) ?
Si6 O3 Y2 . . 98.55(8) ?
N1 Si1 C1 . . 114.19(13) ?
N1 Si1 C2 . . 121.77(13) ?
C1 Si1 C2 . . 106.91(14) ?
N1 Si1 H1S . . 97.3(10) ?
C1 Si1 H1S . . 111.1(10) ?
C2 Si1 H1S . . 104.5(10) ?
N2 Si2 C16 . . 117.49(13) ?
N2 Si2 C15 . . 120.06(14) ?
C16 Si2 C15 . . 103.63(15) ?
N2 Si2 H2S . . 97.8(10) ?
C16 Si2 H2S . . 111.0(10) ?
C15 Si2 H2S . . 106.3(10) ?
N3 Si3 O1 . . 94.73(10) ?
N3 Si3 C29 . . 118.98(13) ?
O1 Si3 C29 . . 110.12(13) ?
N3 Si3 C30 . . 118.42(14) ?
O1 Si3 C30 . . 108.93(13) ?
C29 Si3 C30 . . 104.90(16) ?
N4 Si4 C51 . . 114.57(16) ?
N4 Si4 C52 . . 122.53(15) ?
C51 Si4 C52 . . 105.75(19) ?
N4 Si4 H4S . . 96.7(12) ?
C51 Si4 H4S . . 112.4(12) ?
C52 Si4 H4S . . 104.1(12) ?
N5 Si5 C65 . . 118.62(14) ?
N5 Si5 C66 . . 118.71(14) ?
C65 Si5 C66 . . 105.02(16) ?
N5 Si5 H5S . . 96.9(10) ?
C65 Si5 H5S . . 108.6(10) ?
C66 Si5 H5S . . 108.0(10) ?
N6 Si6 O3 . . 94.64(10) ?
N6 Si6 C80 . . 118.52(13) ?
O3 Si6 C80 . . 110.11(13) ?
N6 Si6 C79 . . 119.99(14) ?
O3 Si6 C79 . . 108.78(14) ?
C80 Si6 C79 . . 104.08(15) ?

####################################################################### 
# 
# 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_ScNSiHMe2Dipp
_database_code_depnum_ccdc_archive 'CCDC 1838231'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H72 N3 Sc Si3'
_chemical_formula_iupac          ?
_chemical_formula_weight         748.25

_chemical_melting_point          ?

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

_cell_length_a                   12.3546(5)
_cell_length_b                   20.0869(10)
_cell_length_c                   35.9838(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.113(2)
_cell_angle_gamma                90
_cell_volume                     8929.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9276
_cell_measurement_theta_min      2.4803
_cell_measurement_theta_max      26.4564
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264

_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;

SADABS (Spek A. L., 2015) was used for an absorption correction and scalling
of observed data
;
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_T_max  0.7455


_exptl_special_details           
;

Crystal suitable for X--ray structure determination was selected under the
polarizing microscope, covered with Paratone oil and mounted on a goniometer
head using Mitegen cryoloop. Experiment was performed at the low temperature.
QUINN software was used to calculate optimal data collection strategy. Data
were collected till resolution of 0.71 Α and were truncated with XPREP till
actual observed resolution.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       
;

calculated with 99% coverage BRUKER QUINN strategy.
ω and φ scans, narrow frame width, shutterless
;
_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            380021
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non---hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least--squares cycles on difference Fourier map.

All non--hydrogen atoms were refined in full--matrix anisotropic approximation.
H--atoms belonged to Si--atoms and C40, C89 were found objectively on a difference Fourier
map and were refined using isotropic approximation.
All other hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A--warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             20358
_reflns_number_gt                17129
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1002
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         20358
_refine_ls_number_parameters     951
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+3.6248P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.698
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 Suite (Bruker AXS Inc. , 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc1 0.78198(3) 0.26415(2) 0.49443(2) 0.01551(8) Uani d . . . 1 . .
Sc Sc2 0.28636(3) 0.30013(2) 0.74001(2) 0.01617(8) Uani d . . . 1 . .
C C1 0.5946(2) 0.37150(16) 0.40884(7) 0.0400(6) Uani d . . . 1 . .
H H1A 0.575276 0.325233 0.403297 0.06 Uiso calc U . R 1 . .
H H1B 0.625684 0.392263 0.386648 0.06 Uiso calc U . R 1 . .
H H1C 0.529642 0.396014 0.416352 0.06 Uiso calc U . R 1 . .
C C2 0.7540(3) 0.45857(13) 0.44927(8) 0.0425(7) Uani d . . . 1 . .
H H2A 0.697172 0.490514 0.455804 0.064 Uiso calc U . R 1 . .
H H2B 0.784375 0.470219 0.42499 0.064 Uiso calc U . R 1 . .
H H2C 0.811306 0.459882 0.468126 0.064 Uiso calc U . R 1 . .
C C3 0.56764(16) 0.35080(10) 0.50984(6) 0.0188(4) Uani d . . . 1 . .
C C4 0.46942(17) 0.31545(11) 0.50442(7) 0.0237(5) Uani d . . . 1 . .
C C5 0.45429(19) 0.26555(11) 0.47345(8) 0.0295(5) Uani d . . . 1 . .
H H5 0.520082 0.267508 0.457344 0.035 Uiso calc U . R 1 . .
C C6 0.4451(2) 0.19449(12) 0.48847(9) 0.0405(7) Uani d . . . 1 . .
H H6A 0.509952 0.183739 0.50302 0.061 Uiso calc U . R 1 . .
H H6B 0.438571 0.163263 0.467663 0.061 Uiso calc U . R 1 . .
H H6C 0.381019 0.190981 0.50434 0.061 Uiso calc U . R 1 . .
C C7 0.3564(2) 0.28274(14) 0.44913(9) 0.0433(7) Uani d . . . 1 . .
H H7A 0.290143 0.279562 0.463978 0.065 Uiso calc U . R 1 . .
H H7B 0.352213 0.251482 0.42827 0.065 Uiso calc U . R 1 . .
H H7C 0.364049 0.328188 0.439589 0.065 Uiso calc U . R 1 . .
C C8 0.38343(19) 0.32730(12) 0.52864(8) 0.0318(6) Uani d . . . 1 . .
H H8 0.317996 0.303142 0.525362 0.038 Uiso calc U . R 1 . .
C C9 0.3904(2) 0.37261(13) 0.55694(8) 0.0347(6) Uani d . . . 1 . .
H H9 0.331293 0.378855 0.573439 0.042 Uiso calc U . R 1 . .
C C10 0.48430(19) 0.40916(12) 0.56125(7) 0.0284(5) Uani d . . . 1 . .
H H10 0.488276 0.441593 0.580418 0.034 Uiso calc U . R 1 . .
C C11 0.57304(17) 0.39964(11) 0.53822(6) 0.0214(5) Uani d . . . 1 . .
C C12 0.67178(18) 0.44379(11) 0.54359(6) 0.0237(5) Uani d . . . 1 . .
H H12 0.72622 0.430888 0.524369 0.028 Uiso calc U . R 1 . .
C C13 0.7249(2) 0.43436(14) 0.58185(7) 0.0418(6) Uani d . . . 1 . .
H H13A 0.673764 0.447422 0.601323 0.063 Uiso calc U . R 1 . .
H H13B 0.789916 0.462136 0.583511 0.063 Uiso calc U . R 1 . .
H H13C 0.744828 0.387506 0.585126 0.063 Uiso calc U . R 1 . .
C C14 0.6438(2) 0.51695(12) 0.53743(9) 0.0411(7) Uani d . . . 1 . .
H H14A 0.607977 0.522145 0.51328 0.062 Uiso calc U . R 1 . .
H H14B 0.710282 0.543556 0.537871 0.062 Uiso calc U . R 1 . .
H H14C 0.595187 0.532133 0.557175 0.062 Uiso calc U . R 1 . .
C C15 1.0501(2) 0.33405(15) 0.55611(8) 0.0405(7) Uani d . . . 1 . .
H H15A 1.010231 0.30169 0.571198 0.061 Uiso calc U . R 1 . .
H H15B 1.051532 0.377089 0.568923 0.061 Uiso calc U . R 1 . .
H H15C 1.124297 0.31829 0.552347 0.061 Uiso calc U . R 1 . .
C C16 1.0573(3) 0.41022(14) 0.48562(9) 0.0503(8) Uani d . . . 1 . .
H H16A 1.128944 0.393597 0.478532 0.076 Uiso calc U . R 1 . .
H H16B 1.065587 0.448837 0.502023 0.076 Uiso calc U . R 1 . .
H H16C 1.017212 0.423336 0.463268 0.076 Uiso calc U . R 1 . .
C C17 1.02581(16) 0.23171(11) 0.46759(6) 0.0189(4) Uani d . . . 1 . .
C C18 1.05473(17) 0.24545(11) 0.43043(6) 0.0215(5) Uani d . . . 1 . .
C C19 1.01311(18) 0.30599(12) 0.40928(6) 0.0252(5) Uani d . . . 1 . .
H H19 0.96605 0.332194 0.42649 0.03 Uiso calc U . R 1 . .
C C20 0.9445(2) 0.28604(14) 0.37561(7) 0.0371(6) Uani d . . . 1 . .
H H20A 0.989102 0.260579 0.35816 0.056 Uiso calc U . R 1 . .
H H20B 0.917111 0.326159 0.363289 0.056 Uiso calc U . R 1 . .
H H20C 0.883528 0.258608 0.383834 0.056 Uiso calc U . R 1 . .
C C21 1.1059(2) 0.35157(14) 0.39650(8) 0.0364(6) Uani d . . . 1 . .
H H21A 1.149375 0.364913 0.418063 0.055 Uiso calc U . R 1 . .
H H21B 1.075816 0.391278 0.384495 0.055 Uiso calc U . R 1 . .
H H21C 1.151754 0.327564 0.378789 0.055 Uiso calc U . R 1 . .
C C22 1.12381(19) 0.20196(13) 0.41166(7) 0.0284(5) Uani d . . . 1 . .
H H22 1.142867 0.211304 0.386628 0.034 Uiso calc U . R 1 . .
C C23 1.16509(19) 0.14571(13) 0.42859(7) 0.0318(6) Uani d . . . 1 . .
H H23 1.211057 0.116264 0.415285 0.038 Uiso calc U . R 1 . .
C C24 1.13866(19) 0.13296(12) 0.46499(7) 0.0299(5) Uani d . . . 1 . .
H H24 1.167889 0.094623 0.476772 0.036 Uiso calc U . R 1 . .
C C25 1.07025(17) 0.17462(11) 0.48512(6) 0.0211(4) Uani d . . . 1 . .
C C26 1.04679(18) 0.15683(12) 0.52545(6) 0.0255(5) Uani d . . . 1 . .
H H26 0.992935 0.18954 0.535264 0.031 Uiso calc U . R 1 . .
C C27 1.1495(2) 0.16204(13) 0.54908(7) 0.0344(6) Uani d . . . 1 . .
H H27A 1.131328 0.155024 0.575284 0.052 Uiso calc U . R 1 . .
H H27B 1.181542 0.206322 0.54598 0.052 Uiso calc U . R 1 . .
H H27C 1.201516 0.128092 0.541109 0.052 Uiso calc U . R 1 . .
C C28 0.9992(2) 0.08720(13) 0.52963(8) 0.0367(6) Uani d . . . 1 . .
H H28A 1.052664 0.054089 0.521748 0.055 Uiso calc U . R 1 . .
H H28B 0.93415 0.083284 0.514143 0.055 Uiso calc U . R 1 . .
H H28C 0.980092 0.079477 0.555703 0.055 Uiso calc U . R 1 . .
C C29 0.6025(2) 0.24932(12) 0.58943(7) 0.0305(5) Uani d . . . 1 . .
H H29A 0.547499 0.255856 0.570114 0.046 Uiso calc U . R 1 . .
H H29B 0.613079 0.291019 0.603108 0.046 Uiso calc U . R 1 . .
H H29C 0.57854 0.214495 0.606622 0.046 Uiso calc U . R 1 . .
C C30 0.8352(2) 0.20382(14) 0.60379(7) 0.0336(6) Uani d . . . 1 . .
H H30A 0.810466 0.165649 0.618458 0.05 Uiso calc U . R 1 . .
H H30B 0.845074 0.242365 0.620147 0.05 Uiso calc U . R 1 . .
H H30C 0.904115 0.192897 0.591824 0.05 Uiso calc U . R 1 . .
C C31 0.70883(16) 0.11407(10) 0.51755(6) 0.0193(4) Uani d . . . 1 . .
C C32 0.66137(18) 0.06713(11) 0.54191(7) 0.0232(5) Uani d . . . 1 . .
C C33 0.6377(2) 0.07988(11) 0.58277(7) 0.0298(5) Uani d . . . 1 . .
H H33 0.660581 0.126617 0.588275 0.036 Uiso calc U . R 1 . .
C C34 0.7055(3) 0.03397(14) 0.60772(8) 0.0552(9) Uani d . . . 1 . .
H H34A 0.6838 -0.012376 0.603603 0.083 Uiso calc U . R 1 . .
H H34B 0.693734 0.045764 0.633825 0.083 Uiso calc U . R 1 . .
H H34C 0.782369 0.039189 0.601662 0.083 Uiso calc U . R 1 . .
C C35 0.5171(2) 0.07480(16) 0.59187(9) 0.0509(8) Uani d . . . 1 . .
H H35A 0.476414 0.106028 0.576262 0.076 Uiso calc U . R 1 . .
H H35B 0.505674 0.085794 0.618108 0.076 Uiso calc U . R 1 . .
H H35C 0.491923 0.029335 0.587077 0.076 Uiso calc U . R 1 . .
C C36 0.63374(19) 0.00396(11) 0.52857(7) 0.0303(5) Uani d . . . 1 . .
H H36 0.599719 -0.026595 0.544969 0.036 Uiso calc U . R 1 . .
C C37 0.65381(19) -0.01550(11) 0.49285(8) 0.0316(6) Uani d . . . 1 . .
H H37 0.63243 -0.058365 0.484435 0.038 Uiso calc U . R 1 . .
C C38 0.70558(18) 0.02807(11) 0.46922(7) 0.0279(5) Uani d . . . 1 . .
H H38 0.721896 0.014503 0.444571 0.033 Uiso calc U . R 1 . .
C C39 0.73436(17) 0.09186(10) 0.48102(6) 0.0211(4) Uani d . . . 1 . .
C C40 0.79102(19) 0.13780(11) 0.45431(6) 0.0242(5) Uani d . . . 1 . .
H H40 0.844(2) 0.1630(13) 0.4701(7) 0.032(7) Uiso d . . . 1 . .
C C41 0.8588(2) 0.10369(13) 0.42428(7) 0.0338(6) Uani d . . . 1 . .
H H41A 0.908729 0.072 0.435935 0.051 Uiso calc U . R 1 . .
H H41B 0.900255 0.13729 0.410609 0.051 Uiso calc U . R 1 . .
H H41C 0.810893 0.079953 0.407061 0.051 Uiso calc U . R 1 . .
C C42 0.7091(2) 0.18405(12) 0.43595(7) 0.0316(5) Uani d . . . 1 . .
H H42A 0.660084 0.157947 0.420238 0.047 Uiso calc U . R 1 . .
H H42B 0.747317 0.21684 0.42066 0.047 Uiso calc U . R 1 . .
H H42C 0.667293 0.207107 0.455153 0.047 Uiso calc U . R 1 . .
C C50 0.5574(2) 0.36214(15) 0.67837(8) 0.0454(7) Uani d . . . 1 . .
H H50A 0.633656 0.353882 0.684309 0.068 Uiso calc U . R 1 . .
H H50B 0.551723 0.400931 0.661964 0.068 Uiso calc U . R 1 . .
H H50C 0.526881 0.323053 0.665857 0.068 Uiso calc U . R 1 . .
C C51 0.5399(3) 0.45469(15) 0.74286(9) 0.0585(9) Uani d . . . 1 . .
H H51A 0.498489 0.466953 0.765019 0.088 Uiso calc U . R 1 . .
H H51B 0.536885 0.49111 0.724768 0.088 Uiso calc U . R 1 . .
H H51C 0.615446 0.446336 0.749834 0.088 Uiso calc U . R 1 . .
C C52 0.53079(16) 0.27528(10) 0.77071(6) 0.0190(4) Uani d . . . 1 . .
C C53 0.57800(17) 0.21655(11) 0.75622(6) 0.0205(4) Uani d . . . 1 . .
C C54 0.55405(18) 0.19153(11) 0.71731(6) 0.0234(5) Uani d . . . 1 . .
H H54 0.500888 0.222635 0.705538 0.028 Uiso calc U . R 1 . .
C C55 0.6556(2) 0.19016(13) 0.69324(7) 0.0328(6) Uani d . . . 1 . .
H H55A 0.686674 0.234983 0.691944 0.049 Uiso calc U . R 1 . .
H H55B 0.636653 0.175059 0.668161 0.049 Uiso calc U . R 1 . .
H H55C 0.708607 0.15957 0.704166 0.049 Uiso calc U . R 1 . .
C C56 0.5037(2) 0.12151(12) 0.71778(8) 0.0317(6) Uani d . . . 1 . .
H H56A 0.556847 0.089496 0.727272 0.048 Uiso calc U . R 1 . .
H H56B 0.482388 0.108944 0.692486 0.048 Uiso calc U . R 1 . .
H H56C 0.439816 0.121479 0.733874 0.048 Uiso calc U . R 1 . .
C C57 0.64871(18) 0.17978(12) 0.77833(7) 0.0274(5) Uani d . . . 1 . .
H H57 0.680154 0.140361 0.768549 0.033 Uiso calc U . R 1 . .
C C58 0.67440(19) 0.19918(13) 0.81422(7) 0.0305(5) Uani d . . . 1 . .
H H58 0.722396 0.173288 0.828969 0.037 Uiso calc U . R 1 . .
C C59 0.62916(18) 0.25668(12) 0.82816(7) 0.0276(5) Uani d . . . 1 . .
H H59 0.647206 0.270312 0.852681 0.033 Uiso calc U . R 1 . .
C C60 0.55787(17) 0.29533(11) 0.80740(6) 0.0216(5) Uani d . . . 1 . .
C C61 0.51364(19) 0.35844(12) 0.82505(7) 0.0276(5) Uani d . . . 1 . .
H H61 0.465016 0.380505 0.806526 0.033 Uiso calc U . R 1 . .
C C62 0.6041(2) 0.40735(14) 0.83488(8) 0.0409(7) Uani d . . . 1 . .
H H62A 0.650985 0.387658 0.853926 0.061 Uiso calc U . R 1 . .
H H62B 0.5724 0.448683 0.844414 0.061 Uiso calc U . R 1 . .
H H62C 0.646793 0.417076 0.812617 0.061 Uiso calc U . R 1 . .
C C63 0.4465(2) 0.34332(15) 0.85990(8) 0.0423(7) Uani d . . . 1 . .
H H63A 0.385807 0.314208 0.853265 0.063 Uiso calc U . R 1 . .
H H63B 0.418582 0.385021 0.87028 0.063 Uiso calc U . R 1 . .
H H63C 0.492219 0.321092 0.878404 0.063 Uiso calc U . R 1 . .
C C64 0.0984(2) 0.40793(13) 0.82199(7) 0.0337(6) Uani d . . . 1 . .
H H64A 0.025117 0.423073 0.815822 0.051 Uiso calc U . R 1 . .
H H64B 0.126898 0.434475 0.842653 0.051 Uiso calc U . R 1 . .
H H64C 0.096196 0.360904 0.829211 0.051 Uiso calc U . R 1 . .
C C65 0.2076(3) 0.50867(14) 0.77304(8) 0.0515(8) Uani d . . . 1 . .
H H65A 0.265205 0.515545 0.754744 0.077 Uiso calc U . R 1 . .
H H65B 0.227956 0.529917 0.796552 0.077 Uiso calc U . R 1 . .
H H65C 0.140167 0.528379 0.763802 0.077 Uiso calc U . R 1 . .
C C66 0.06911(17) 0.37775(10) 0.71868(6) 0.0191(4) Uani d . . . 1 . .
C C67 0.07416(19) 0.41933(11) 0.68712(6) 0.0243(5) Uani d . . . 1 . .
C C68 0.1715(2) 0.46238(12) 0.67862(7) 0.0309(5) Uani d . . . 1 . .
H H68 0.223407 0.457892 0.699823 0.037 Uiso calc U . R 1 . .
C C69 0.2305(3) 0.44115(14) 0.64324(7) 0.0437(7) Uani d . . . 1 . .
H H69A 0.255352 0.395046 0.645854 0.066 Uiso calc U . R 1 . .
H H69B 0.292996 0.470338 0.63922 0.066 Uiso calc U . R 1 . .
H H69C 0.181141 0.444472 0.621982 0.066 Uiso calc U . R 1 . .
C C70 0.1394(3) 0.53634(13) 0.67572(10) 0.0539(8) Uani d . . . 1 . .
H H70A 0.09341 0.542933 0.653796 0.081 Uiso calc U . R 1 . .
H H70B 0.204727 0.563662 0.67345 0.081 Uiso calc U . R 1 . .
H H70C 0.099501 0.549466 0.698074 0.081 Uiso calc U . R 1 . .
C C71 -0.0136(2) 0.42081(13) 0.66252(7) 0.0320(6) Uani d . . . 1 . .
H H71 -0.009416 0.447993 0.640966 0.038 Uiso calc U . R 1 . .
C C72 -0.1057(2) 0.38414(14) 0.66859(8) 0.0368(6) Uani d . . . 1 . .
H H72 -0.16379 0.385178 0.651253 0.044 Uiso calc U . R 1 . .
C C73 -0.11247(19) 0.34568(13) 0.70038(7) 0.0322(6) Uani d . . . 1 . .
H H73 -0.176627 0.320978 0.704996 0.039 Uiso calc U . R 1 . .
C C74 -0.02750(18) 0.34228(11) 0.72580(6) 0.0235(5) Uani d . . . 1 . .
C C75 -0.04382(18) 0.30074(12) 0.76064(7) 0.0282(5) Uani d . . . 1 . .
H H75 0.021233 0.307215 0.776822 0.034 Uiso calc U . R 1 . .
C C76 -0.1425(2) 0.32418(14) 0.78255(8) 0.0399(6) Uani d . . . 1 . .
H H76A -0.138525 0.372474 0.786165 0.06 Uiso calc U . R 1 . .
H H76B -0.143816 0.301971 0.806794 0.06 Uiso calc U . R 1 . .
H H76C -0.208586 0.31313 0.768743 0.06 Uiso calc U . R 1 . .
C C77 -0.0520(2) 0.22663(13) 0.75182(9) 0.0402(7) Uani d . . . 1 . .
H H77A -0.116192 0.218511 0.736426 0.06 Uiso calc U . R 1 . .
H H77B -0.057936 0.201352 0.775016 0.06 Uiso calc U . R 1 . .
H H77C 0.012854 0.212425 0.738335 0.06 Uiso calc U . R 1 . .
C C78 0.1081(2) 0.25989(12) 0.64720(7) 0.0330(6) Uani d . . . 1 . .
H H78A 0.091067 0.224561 0.629333 0.049 Uiso calc U . R 1 . .
H H78B 0.114905 0.302414 0.634067 0.049 Uiso calc U . R 1 . .
H H78C 0.049871 0.263044 0.665587 0.049 Uiso calc U . R 1 . .
C C79 0.3403(2) 0.21092(15) 0.63712(7) 0.0386(6) Uani d . . . 1 . .
H H79A 0.41002 0.205278 0.649745 0.058 Uiso calc U . R 1 . .
H H79B 0.347765 0.24379 0.617162 0.058 Uiso calc U . R 1 . .
H H79C 0.317197 0.168231 0.626561 0.058 Uiso calc U . R 1 . .
C C80 0.21304(17) 0.14516(10) 0.72951(6) 0.0209(4) Uani d . . . 1 . .
C C81 0.16295(19) 0.09364(11) 0.70911(7) 0.0277(5) Uani d . . . 1 . .
C C82 0.1376(2) 0.09652(12) 0.66798(7) 0.0337(6) Uani d . . . 1 . .
H H82 0.164134 0.140411 0.65856 0.04 Uiso calc U . R 1 . .
C C83 0.0152(3) 0.09355(17) 0.66048(10) 0.0587(9) Uani d . . . 1 . .
H H83A 0.001888 0.096846 0.633691 0.088 Uiso calc U . R 1 . .
H H83B -0.020588 0.130618 0.67321 0.088 Uiso calc U . R 1 . .
H H83C -0.013733 0.051298 0.669773 0.088 Uiso calc U . R 1 . .
C C84 0.1975(3) 0.04229(15) 0.64651(9) 0.0607(10) Uani d . . . 1 . .
H H84A 0.275629 0.047312 0.650353 0.091 Uiso calc U . R 1 . .
H H84B 0.180883 0.046315 0.619967 0.091 Uiso calc U . R 1 . .
H H84C 0.174423 -0.001546 0.655447 0.091 Uiso calc U . R 1 . .
C C85 0.1343(2) 0.03473(13) 0.72737(8) 0.0396(7) Uani d . . . 1 . .
H H85 0.098819 0.000783 0.713582 0.048 Uiso calc U . R 1 . .
C C86 0.1553(2) 0.02389(13) 0.76442(9) 0.0443(7) Uani d . . . 1 . .
H H86 0.132868 -0.016028 0.776274 0.053 Uiso calc U . R 1 . .
C C87 0.2100(2) 0.07256(12) 0.78385(7) 0.0356(6) Uani d . . . 1 . .
H H87 0.227422 0.065198 0.809248 0.043 Uiso calc U . R 1 . .
C C88 0.23998(17) 0.13186(11) 0.76730(6) 0.0239(5) Uani d . . . 1 . .
C C89 0.30096(19) 0.18333(11) 0.78935(6) 0.0244(5) Uani d . . . 1 . .
H H89 0.357(2) 0.2089(13) 0.7715(7) 0.031(7) Uiso d . . . 1 . .
C C90 0.3685(2) 0.15598(13) 0.82170(7) 0.0326(6) Uani d . . . 1 . .
H H90A 0.320154 0.13766 0.840701 0.049 Uiso calc U . R 1 . .
H H90B 0.411825 0.191975 0.832516 0.049 Uiso calc U . R 1 . .
H H90C 0.416544 0.120816 0.812584 0.049 Uiso calc U . R 1 . .
C C91 0.2239(2) 0.23705(12) 0.80315(7) 0.0346(6) Uani d . . . 1 . .
H H91A 0.264474 0.270246 0.817459 0.052 Uiso calc U . R 1 . .
H H91B 0.188958 0.258669 0.781856 0.052 Uiso calc U . R 1 . .
H H91C 0.168527 0.216801 0.819024 0.052 Uiso calc U . R 1 . .
N N1 0.66030(13) 0.33538(8) 0.48768(5) 0.0171(4) Uani d . . . 1 . .
N N2 0.94962(13) 0.27297(9) 0.48657(5) 0.0173(4) Uani d . . . 1 . .
N N3 0.73282(14) 0.18097(8) 0.52669(5) 0.0172(4) Uani d . . . 1 . .
N N4 0.45278(13) 0.31196(9) 0.74985(5) 0.0183(4) Uani d . . . 1 . .
N N5 0.16053(13) 0.36992(8) 0.74271(5) 0.0179(4) Uani d . . . 1 . .
N N6 0.23828(14) 0.20896(8) 0.71526(5) 0.0189(4) Uani d . . . 1 . .
Si Si1 0.69542(5) 0.37338(3) 0.44718(2) 0.02163(13) Uani d . . . 1 . .
H H1S 0.784(2) 0.3320(12) 0.4371(7) 0.033(7) Uiso d . . . 1 . .
Si Si2 0.98196(5) 0.34367(3) 0.51032(2) 0.02123(13) Uani d . . . 1 . .
H H2S 0.8779(18) 0.3687(11) 0.5184(6) 0.018(6) Uiso d . . . 1 . .
Si Si3 0.73222(5) 0.22392(3) 0.56754(2) 0.01985(12) Uani d . . . 1 . .
H H3S 0.7711(18) 0.2851(11) 0.5501(6) 0.017(6) Uiso d . . . 1 . .
Si Si4 0.48128(5) 0.37835(3) 0.72196(2) 0.02242(13) Uani d . . . 1 . .
H H4S 0.371(2) 0.3934(12) 0.7128(7) 0.029(7) Uiso d . . . 1 . .
Si Si5 0.18775(5) 0.41806(3) 0.78064(2) 0.02327(13) Uani d . . . 1 . .
H H5S 0.287(2) 0.3895(13) 0.7895(7) 0.037(7) Uiso d . . . 1 . .
Si Si6 0.23738(5) 0.24028(3) 0.67108(2) 0.02186(13) Uani d . . . 1 . .
H H6S 0.2793(19) 0.3035(11) 0.6842(6) 0.019(6) Uiso d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 N1 . 2.0893(17) ?
Sc1 N2 . 2.0984(17) ?
Sc1 N3 . 2.1238(17) ?
Sc1 H40 . 2.34(3) ?
Sc1 H3S . 2.05(2) ?
Sc2 N5 . 2.0957(17) ?
Sc2 N4 . 2.0990(17) ?
Sc2 N6 . 2.1208(17) ?
Sc2 C91 . 2.715(3) ?
Sc2 H89 . 2.32(3) ?
Sc2 H4S . 2.36(2) ?
Sc2 H6S . 2.01(2) ?
C1 Si1 . 1.857(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 Si1 . 1.859(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 C11 . 1.418(3) ?
C3 C4 . 1.419(3) ?
C3 N1 . 1.430(3) ?
C4 C8 . 1.396(3) ?
C4 C5 . 1.510(3) ?
C5 C6 . 1.530(3) ?
C5 C7 . 1.531(3) ?
C5 H5 . 1.0 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.369(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.382(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.389(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.520(3) ?
C12 C14 . 1.526(3) ?
C12 C13 . 1.535(3) ?
C12 H12 . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 Si2 . 1.858(3) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 Si2 . 1.857(3) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.412(3) ?
C17 C25 . 1.419(3) ?
C17 N2 . 1.429(3) ?
C18 C22 . 1.397(3) ?
C18 C19 . 1.524(3) ?
C19 C20 . 1.530(3) ?
C19 C21 . 1.539(3) ?
C19 H19 . 1.0 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.381(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.375(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.393(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.523(3) ?
C26 C28 . 1.525(3) ?
C26 C27 . 1.530(3) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 Si3 . 1.859(2) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 Si3 . 1.864(3) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 N3 . 1.415(3) ?
C31 C32 . 1.416(3) ?
C31 C39 . 1.424(3) ?
C32 C36 . 1.399(3) ?
C32 C33 . 1.521(3) ?
C33 C35 . 1.530(4) ?
C33 C34 . 1.535(4) ?
C33 H33 . 1.0 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.367(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.378(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.396(3) ?
C38 H38 . 0.95 ?
C39 C40 . 1.506(3) ?
C40 C42 . 1.523(3) ?
C40 C41 . 1.530(3) ?
C40 H40 . 1.00(3) ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C50 Si4 . 1.859(3) ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 Si4 . 1.855(3) ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 C53 . 1.416(3) ?
C52 C60 . 1.420(3) ?
C52 N4 . 1.426(3) ?
C53 C57 . 1.392(3) ?
C53 C54 . 1.516(3) ?
C54 C55 . 1.526(3) ?
C54 C56 . 1.538(3) ?
C54 H54 . 1.0 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 C58 . 1.385(4) ?
C57 H57 . 0.95 ?
C58 C59 . 1.378(4) ?
C58 H58 . 0.95 ?
C59 C60 . 1.391(3) ?
C59 H59 . 0.95 ?
C60 C61 . 1.520(3) ?
C61 C62 . 1.529(3) ?
C61 C63 . 1.535(4) ?
C61 H61 . 1.0 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
C64 Si5 . 1.866(3) ?
C64 H64A . 0.98 ?
C64 H64B . 0.98 ?
C64 H64C . 0.98 ?
C65 Si5 . 1.857(3) ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C66 C67 . 1.411(3) ?
C66 C74 . 1.414(3) ?
C66 N5 . 1.430(3) ?
C67 C71 . 1.399(3) ?
C67 C68 . 1.513(3) ?
C68 C69 . 1.529(4) ?
C68 C70 . 1.541(3) ?
C68 H68 . 1.0 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 C72 . 1.373(4) ?
C71 H71 . 0.95 ?
C72 C73 . 1.383(4) ?
C72 H72 . 0.95 ?
C73 C74 . 1.393(3) ?
C73 H73 . 0.95 ?
C74 C75 . 1.520(3) ?
C75 C77 . 1.525(4) ?
C75 C76 . 1.528(3) ?
C75 H75 . 1.0 ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
C77 H77A . 0.98 ?
C77 H77B . 0.98 ?
C77 H77C . 0.98 ?
C78 Si6 . 1.855(3) ?
C78 H78A . 0.98 ?
C78 H78B . 0.98 ?
C78 H78C . 0.98 ?
C79 Si6 . 1.861(3) ?
C79 H79A . 0.98 ?
C79 H79B . 0.98 ?
C79 H79C . 0.98 ?
C80 C81 . 1.411(3) ?
C80 N6 . 1.415(3) ?
C80 C88 . 1.425(3) ?
C81 C85 . 1.399(3) ?
C81 C82 . 1.513(4) ?
C82 C84 . 1.527(4) ?
C82 C83 . 1.537(4) ?
C82 H82 . 1.0 ?
C83 H83A . 0.98 ?
C83 H83B . 0.98 ?
C83 H83C . 0.98 ?
C84 H84A . 0.98 ?
C84 H84B . 0.98 ?
C84 H84C . 0.98 ?
C85 C86 . 1.375(4) ?
C85 H85 . 0.95 ?
C86 C87 . 1.378(4) ?
C86 H86 . 0.95 ?
C87 C88 . 1.383(3) ?
C87 H87 . 0.95 ?
C88 C89 . 1.505(3) ?
C89 C91 . 1.523(3) ?
C89 C90 . 1.533(3) ?
C89 H89 . 1.08(3) ?
C90 H90A . 0.98 ?
C90 H90B . 0.98 ?
C90 H90C . 0.98 ?
C91 H91A . 0.98 ?
C91 H91B . 0.98 ?
C91 H91C . 0.98 ?
N1 Si1 . 1.7021(18) ?
N2 Si2 . 1.7047(18) ?
N3 Si3 . 1.7044(18) ?
N4 Si4 . 1.7062(18) ?
N5 Si5 . 1.7057(19) ?
N6 Si6 . 1.7098(18) ?
Si1 H1S . 1.42(3) ?
Si2 H2S . 1.41(2) ?
Si3 H3S . 1.46(2) ?
Si4 H4S . 1.43(2) ?
Si5 H5S . 1.39(3) ?
Si6 H6S . 1.45(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Sc1 N2 . . 129.54(7) ?
N1 Sc1 N3 . . 113.32(7) ?
N2 Sc1 N3 . . 115.06(7) ?
N1 Sc1 H40 . . 141.8(7) ?
N2 Sc1 H40 . . 72.5(7) ?
N3 Sc1 H40 . . 67.4(6) ?
N1 Sc1 H3S . . 85.7(6) ?
N2 Sc1 H3S . . 100.4(6) ?
N3 Sc1 H3S . . 66.9(6) ?
H40 Sc1 H3S . . 124.4(9) ?
N5 Sc2 N4 . . 130.01(7) ?
N5 Sc2 N6 . . 112.94(7) ?
N4 Sc2 N6 . . 116.23(7) ?
N5 Sc2 C91 . . 93.50(7) ?
N4 Sc2 C91 . . 101.06(8) ?
N6 Sc2 C91 . . 82.44(7) ?
N5 Sc2 H89 . . 141.5(7) ?
N4 Sc2 H89 . . 69.0(6) ?
N6 Sc2 H89 . . 68.1(6) ?
C91 Sc2 H89 . . 48.0(7) ?
N5 Sc2 H4S . . 79.5(6) ?
N4 Sc2 H4S . . 62.9(6) ?
N6 Sc2 H4S . . 129.5(6) ?
C91 Sc2 H4S . . 147.6(6) ?
H89 Sc2 H4S . . 131.5(9) ?
N5 Sc2 H6S . . 89.6(6) ?
N4 Sc2 H6S . . 101.8(7) ?
N6 Sc2 H6S . . 66.3(6) ?
C91 Sc2 H6S . . 147.1(6) ?
H89 Sc2 H6S . . 121.9(9) ?
H4S Sc2 H6S . . 65.0(9) ?
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 ?
C11 C3 C4 . . 118.96(19) ?
C11 C3 N1 . . 120.99(18) ?
C4 C3 N1 . . 120.02(19) ?
C8 C4 C3 . . 118.7(2) ?
C8 C4 C5 . . 118.7(2) ?
C3 C4 C5 . . 122.5(2) ?
C4 C5 C6 . . 111.6(2) ?
C4 C5 C7 . . 111.6(2) ?
C6 C5 C7 . . 110.7(2) ?
C4 C5 H5 . . 107.6 ?
C6 C5 H5 . . 107.6 ?
C7 C5 H5 . . 107.6 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C4 . . 122.1(2) ?
C9 C8 H8 . . 118.9 ?
C4 C8 H8 . . 118.9 ?
C8 C9 C10 . . 119.2(2) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
C9 C10 C11 . . 121.6(2) ?
C9 C10 H10 . . 119.2 ?
C11 C10 H10 . . 119.2 ?
C10 C11 C3 . . 119.3(2) ?
C10 C11 C12 . . 118.6(2) ?
C3 C11 C12 . . 122.13(19) ?
C11 C12 C14 . . 111.2(2) ?
C11 C12 C13 . . 112.5(2) ?
C14 C12 C13 . . 110.2(2) ?
C11 C12 H12 . . 107.5 ?
C14 C12 H12 . . 107.5 ?
C13 C12 H12 . . 107.5 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 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 ?
C18 C17 C25 . . 118.73(19) ?
C18 C17 N2 . . 120.48(19) ?
C25 C17 N2 . . 120.73(19) ?
C22 C18 C17 . . 119.5(2) ?
C22 C18 C19 . . 117.6(2) ?
C17 C18 C19 . . 122.92(19) ?
C18 C19 C20 . . 111.9(2) ?
C18 C19 C21 . . 111.9(2) ?
C20 C19 C21 . . 109.3(2) ?
C18 C19 H19 . . 107.9 ?
C20 C19 H19 . . 107.9 ?
C21 C19 H19 . . 107.9 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C18 . . 121.6(2) ?
C23 C22 H22 . . 119.2 ?
C18 C22 H22 . . 119.2 ?
C24 C23 C22 . . 119.0(2) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C23 C24 C25 . . 121.9(2) ?
C23 C24 H24 . . 119.0 ?
C25 C24 H24 . . 119.0 ?
C24 C25 C17 . . 119.3(2) ?
C24 C25 C26 . . 118.1(2) ?
C17 C25 C26 . . 122.62(19) ?
C25 C26 C28 . . 112.6(2) ?
C25 C26 C27 . . 110.75(19) ?
C28 C26 C27 . . 109.1(2) ?
C25 C26 H26 . . 108.1 ?
C28 C26 H26 . . 108.1 ?
C27 C26 H26 . . 108.1 ?
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 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
Si3 C29 H29A . . 109.5 ?
Si3 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
Si3 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Si3 C30 H30A . . 109.5 ?
Si3 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
Si3 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
N3 C31 C32 . . 125.14(19) ?
N3 C31 C39 . . 117.74(18) ?
C32 C31 C39 . . 117.12(19) ?
C36 C32 C31 . . 119.5(2) ?
C36 C32 C33 . . 115.9(2) ?
C31 C32 C33 . . 124.5(2) ?
C32 C33 C35 . . 112.6(2) ?
C32 C33 C34 . . 111.0(2) ?
C35 C33 C34 . . 111.4(2) ?
C32 C33 H33 . . 107.1 ?
C35 C33 H33 . . 107.1 ?
C34 C33 H33 . . 107.1 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C33 C35 H35A . . 109.5 ?
C33 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C33 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C37 C36 C32 . . 122.5(2) ?
C37 C36 H36 . . 118.7 ?
C32 C36 H36 . . 118.7 ?
C36 C37 C38 . . 118.9(2) ?
C36 C37 H37 . . 120.5 ?
C38 C37 H37 . . 120.5 ?
C37 C38 C39 . . 120.9(2) ?
C37 C38 H38 . . 119.6 ?
C39 C38 H38 . . 119.6 ?
C38 C39 C31 . . 120.8(2) ?
C38 C39 C40 . . 119.1(2) ?
C31 C39 C40 . . 120.08(19) ?
C39 C40 C42 . . 109.95(19) ?
C39 C40 C41 . . 115.61(19) ?
C42 C40 C41 . . 109.3(2) ?
C39 C40 H40 . . 104.6(15) ?
C42 C40 H40 . . 111.6(15) ?
C41 C40 H40 . . 105.6(15) ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
Si4 C50 H50A . . 109.5 ?
Si4 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
Si4 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
Si4 C51 H51A . . 109.5 ?
Si4 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
Si4 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C53 C52 C60 . . 118.8(2) ?
C53 C52 N4 . . 121.01(19) ?
C60 C52 N4 . . 120.06(19) ?
C57 C53 C52 . . 119.3(2) ?
C57 C53 C54 . . 118.2(2) ?
C52 C53 C54 . . 122.4(2) ?
C53 C54 C55 . . 111.77(19) ?
C53 C54 C56 . . 111.8(2) ?
C55 C54 C56 . . 108.83(19) ?
C53 C54 H54 . . 108.1 ?
C55 C54 H54 . . 108.1 ?
C56 C54 H54 . . 108.1 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C54 C56 H56A . . 109.5 ?
C54 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C54 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C58 C57 C53 . . 121.7(2) ?
C58 C57 H57 . . 119.1 ?
C53 C57 H57 . . 119.1 ?
C59 C58 C57 . . 118.9(2) ?
C59 C58 H58 . . 120.6 ?
C57 C58 H58 . . 120.6 ?
C58 C59 C60 . . 122.0(2) ?
C58 C59 H59 . . 119.0 ?
C60 C59 H59 . . 119.0 ?
C59 C60 C52 . . 119.3(2) ?
C59 C60 C61 . . 118.0(2) ?
C52 C60 C61 . . 122.7(2) ?
C60 C61 C62 . . 111.7(2) ?
C60 C61 C63 . . 111.8(2) ?
C62 C61 C63 . . 109.5(2) ?
C60 C61 H61 . . 107.9 ?
C62 C61 H61 . . 107.9 ?
C63 C61 H61 . . 107.9 ?
C61 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C61 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C61 C63 H63A . . 109.5 ?
C61 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C61 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
Si5 C64 H64A . . 109.5 ?
Si5 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
Si5 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
Si5 C65 H65A . . 109.5 ?
Si5 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
Si5 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C67 C66 C74 . . 118.9(2) ?
C67 C66 N5 . . 121.04(19) ?
C74 C66 N5 . . 120.08(19) ?
C71 C67 C66 . . 119.1(2) ?
C71 C67 C68 . . 118.4(2) ?
C66 C67 C68 . . 122.5(2) ?
C67 C68 C69 . . 112.9(2) ?
C67 C68 C70 . . 111.1(2) ?
C69 C68 C70 . . 109.6(2) ?
C67 C68 H68 . . 107.7 ?
C69 C68 H68 . . 107.7 ?
C70 C68 H68 . . 107.7 ?
C68 C69 H69A . . 109.5 ?
C68 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C68 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C68 C70 H70A . . 109.5 ?
C68 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C68 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C72 C71 C67 . . 122.0(2) ?
C72 C71 H71 . . 119.0 ?
C67 C71 H71 . . 119.0 ?
C71 C72 C73 . . 118.8(2) ?
C71 C72 H72 . . 120.6 ?
C73 C72 H72 . . 120.6 ?
C72 C73 C74 . . 121.6(2) ?
C72 C73 H73 . . 119.2 ?
C74 C73 H73 . . 119.2 ?
C73 C74 C66 . . 119.5(2) ?
C73 C74 C75 . . 117.9(2) ?
C66 C74 C75 . . 122.7(2) ?
C74 C75 C77 . . 111.9(2) ?
C74 C75 C76 . . 111.3(2) ?
C77 C75 C76 . . 110.8(2) ?
C74 C75 H75 . . 107.5 ?
C77 C75 H75 . . 107.5 ?
C76 C75 H75 . . 107.5 ?
C75 C76 H76A . . 109.5 ?
C75 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C75 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C75 C77 H77A . . 109.5 ?
C75 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
C75 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
Si6 C78 H78A . . 109.5 ?
Si6 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
Si6 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
Si6 C79 H79A . . 109.5 ?
Si6 C79 H79B . . 109.5 ?
H79A C79 H79B . . 109.5 ?
Si6 C79 H79C . . 109.5 ?
H79A C79 H79C . . 109.5 ?
H79B C79 H79C . . 109.5 ?
C81 C80 N6 . . 124.9(2) ?
C81 C80 C88 . . 117.41(19) ?
N6 C80 C88 . . 117.67(19) ?
C85 C81 C80 . . 119.1(2) ?
C85 C81 C82 . . 116.1(2) ?
C80 C81 C82 . . 124.8(2) ?
C81 C82 C84 . . 111.6(2) ?
C81 C82 C83 . . 111.8(2) ?
C84 C82 C83 . . 111.2(3) ?
C81 C82 H82 . . 107.3 ?
C84 C82 H82 . . 107.3 ?
C83 C82 H82 . . 107.3 ?
C82 C83 H83A . . 109.5 ?
C82 C83 H83B . . 109.5 ?
H83A C83 H83B . . 109.5 ?
C82 C83 H83C . . 109.5 ?
H83A C83 H83C . . 109.5 ?
H83B C83 H83C . . 109.5 ?
C82 C84 H84A . . 109.5 ?
C82 C84 H84B . . 109.5 ?
H84A C84 H84B . . 109.5 ?
C82 C84 H84C . . 109.5 ?
H84A C84 H84C . . 109.5 ?
H84B C84 H84C . . 109.5 ?
C86 C85 C81 . . 122.8(2) ?
C86 C85 H85 . . 118.6 ?
C81 C85 H85 . . 118.6 ?
C85 C86 C87 . . 118.1(2) ?
C85 C86 H86 . . 120.9 ?
C87 C86 H86 . . 120.9 ?
C86 C87 C88 . . 121.6(2) ?
C86 C87 H87 . . 119.2 ?
C88 C87 H87 . . 119.2 ?
C87 C88 C80 . . 120.7(2) ?
C87 C88 C89 . . 119.9(2) ?
C80 C88 C89 . . 119.36(19) ?
C88 C89 C91 . . 110.2(2) ?
C88 C89 C90 . . 115.17(19) ?
C91 C89 C90 . . 110.2(2) ?
C88 C89 H89 . . 109.5(14) ?
C91 C89 H89 . . 105.0(14) ?
C90 C89 H89 . . 106.1(14) ?
C89 C90 H90A . . 109.5 ?
C89 C90 H90B . . 109.5 ?
H90A C90 H90B . . 109.5 ?
C89 C90 H90C . . 109.5 ?
H90A C90 H90C . . 109.5 ?
H90B C90 H90C . . 109.5 ?
C89 C91 Sc2 . . 83.03(13) ?
C89 C91 H91A . . 109.5 ?
Sc2 C91 H91A . . 88.6 ?
C89 C91 H91B . . 109.5 ?
Sc2 C91 H91B . . 42.6 ?
H91A C91 H91B . . 109.5 ?
C89 C91 H91C . . 109.5 ?
Sc2 C91 H91C . . 151.8 ?
H91A C91 H91C . . 109.5 ?
H91B C91 H91C . . 109.5 ?
C3 N1 Si1 . . 125.87(14) ?
C3 N1 Sc1 . . 131.30(14) ?
Si1 N1 Sc1 . . 102.83(8) ?
C17 N2 Si2 . . 124.68(14) ?
C17 N2 Sc1 . . 131.81(14) ?
Si2 N2 Sc1 . . 103.48(8) ?
C31 N3 Si3 . . 132.84(14) ?
C31 N3 Sc1 . . 132.86(14) ?
Si3 N3 Sc1 . . 94.30(8) ?
C52 N4 Si4 . . 125.00(14) ?
C52 N4 Sc2 . . 133.73(14) ?
Si4 N4 Sc2 . . 101.09(8) ?
C66 N5 Si5 . . 125.16(14) ?
C66 N5 Sc2 . . 129.11(14) ?
Si5 N5 Sc2 . . 105.73(9) ?
C80 N6 Si6 . . 131.99(15) ?
C80 N6 Sc2 . . 133.75(14) ?
Si6 N6 Sc2 . . 94.24(8) ?
N1 Si1 C1 . . 117.07(11) ?
N1 Si1 C2 . . 118.55(11) ?
C1 Si1 C2 . . 108.01(14) ?
N1 Si1 H1S . . 98.9(10) ?
C1 Si1 H1S . . 108.3(10) ?
C2 Si1 H1S . . 104.4(10) ?
N2 Si2 C16 . . 118.49(11) ?
N2 Si2 C15 . . 117.59(11) ?
C16 Si2 C15 . . 105.83(14) ?
N2 Si2 H2S . . 100.8(9) ?
C16 Si2 H2S . . 107.4(9) ?
C15 Si2 H2S . . 105.4(9) ?
N3 Si3 C29 . . 120.65(11) ?
N3 Si3 C30 . . 119.33(11) ?
C29 Si3 C30 . . 110.52(12) ?
N3 Si3 H3S . . 93.1(9) ?
C29 Si3 H3S . . 103.6(9) ?
C30 Si3 H3S . . 104.9(9) ?
N4 Si4 C51 . . 119.25(12) ?
N4 Si4 C50 . . 117.68(11) ?
C51 Si4 C50 . . 106.80(15) ?
N4 Si4 H4S . . 95.9(10) ?
C51 Si4 H4S . . 106.8(10) ?
C50 Si4 H4S . . 109.0(10) ?
N5 Si5 C65 . . 117.63(11) ?
N5 Si5 C64 . . 117.40(11) ?
C65 Si5 C64 . . 107.64(13) ?
N5 Si5 H5S . . 97.0(11) ?
C65 Si5 H5S . . 108.7(11) ?
C64 Si5 H5S . . 107.3(11) ?
N6 Si6 C78 . . 120.85(11) ?
N6 Si6 C79 . . 119.40(11) ?
C78 Si6 C79 . . 110.61(12) ?
N6 Si6 H6S . . 91.0(9) ?
C78 Si6 H6S . . 105.7(9) ?
C79 Si6 H6S . . 104.3(9) ?

####################################################################### 
# 
# 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_YNSiHMe2Dipp
_database_code_depnum_ccdc_archive 'CCDC 1838233'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H72 N3 Si3 Y'
_chemical_formula_sum            'C42 H72 N3 Si3 Y'
_chemical_formula_iupac          ?
_chemical_formula_weight         792.20

_chemical_melting_point          ?

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

_cell_length_a                   12.5095(3)
_cell_length_b                   20.2927(5)
_cell_length_c                   36.0731(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.412(2)
_cell_angle_gamma                90
_cell_volume                     9157.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9312
_cell_measurement_theta_min      4.2735
_cell_measurement_theta_max      68.0937
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3408

_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;

SADABS (Spek A. L., 2015) was used for an absorption correction and scalling
of observed data
;
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;

Crystal suitable for X--ray structure determination was selected under the
polarizing microscope, covered with Paratone oil and mounted on a goniometer
head using Mitegen cryoloop. Experiment was performed at the low temperature.
QUINN software was used to calculate optimal data collection strategy. Data
were collected till resolution of 0.81 Α and were truncated with XPREP till
actual observed resolution.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       
;
calculated with 99% coverage BRUKER QUINN strategy.
ω and φ scans, narrow frame width
;
_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            199881
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         68.87
_diffrn_reflns_theta_full        68.87
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier map.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atoms belonged to Si-atoms and C27, C54 were found objectively on a
 difference Fourier map and were refined in isotropic approximation.
All other hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             16242
_reflns_number_gt                15675
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1221
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_restrained_S_all      1.287
_refine_ls_number_reflns         16242
_refine_ls_number_parameters     916
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+33.9984P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.876
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 Suite (Bruker AXS Inc. , 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y1 0.28313(3) 0.73516(2) 0.49358(2) 0.01737(8) Uani d . . . 1 . .
Y Y2 0.78822(3) 0.69804(2) 0.74176(2) 0.01735(8) Uani d . . . 1 . .
C C1 0.0936(4) 0.6226(3) 0.40731(13) 0.0450(13) Uani d . . . 1 . .
H H1A 0.123906 0.599402 0.385987 0.067 Uiso calc U . R 1 . .
H H1B 0.027458 0.600671 0.414885 0.067 Uiso calc U . R 1 . .
H H1C 0.078062 0.668318 0.400448 0.067 Uiso calc U . R 1 . .
C C2 0.2513(5) 0.5380(2) 0.44877(15) 0.0478(13) Uani d . . . 1 . .
H H2A 0.268038 0.522771 0.423698 0.072 Uiso calc U . R 1 . .
H H2B 0.317082 0.539767 0.463664 0.072 Uiso calc U . R 1 . .
H H2C 0.200731 0.507448 0.46026 0.072 Uiso calc U . R 1 . .
C C3 0.0652(3) 0.64618(19) 0.50907(11) 0.0198(8) Uani d . . . 1 . .
C C4 -0.0316(3) 0.6823(2) 0.50413(13) 0.0279(9) Uani d . . . 1 . .
C C5 -0.0457(3) 0.7320(2) 0.47316(14) 0.0327(10) Uani d . . . 1 . .
H H5A 0.019227 0.729438 0.457214 0.039 Uiso calc U . R 1 . .
C C6 -0.1428(4) 0.7155(3) 0.44858(17) 0.0497(14) Uani d . . . 1 . .
H H6A -0.149559 0.74857 0.428893 0.075 Uiso calc U . R 1 . .
H H6B -0.133196 0.67185 0.437496 0.075 Uiso calc U . R 1 . .
H H6C -0.207651 0.715644 0.463666 0.075 Uiso calc U . R 1 . .
C C7 -0.0533(4) 0.8026(2) 0.48777(16) 0.0455(13) Uani d . . . 1 . .
H H7A -0.062377 0.833081 0.466898 0.068 Uiso calc U . R 1 . .
H H7B -0.114777 0.806345 0.50434 0.068 Uiso calc U . R 1 . .
H H7C 0.01226 0.813676 0.501422 0.068 Uiso calc U . R 1 . .
C C8 -0.1152(3) 0.6727(2) 0.52866(14) 0.0355(11) Uani d . . . 1 . .
H H8A -0.179065 0.697454 0.525553 0.043 Uiso calc U . R 1 . .
C C9 -0.1078(4) 0.6281(2) 0.55744(14) 0.0391(11) Uani d . . . 1 . .
H H9A -0.165561 0.622722 0.574114 0.047 Uiso calc U . R 1 . .
C C10 -0.0155(4) 0.5915(2) 0.56177(13) 0.0341(10) Uani d . . . 1 . .
H H10A -0.010958 0.56046 0.581442 0.041 Uiso calc U . R 1 . .
C C11 0.0712(3) 0.5988(2) 0.53795(11) 0.0252(9) Uani d . . . 1 . .
C C12 0.1685(3) 0.5560(2) 0.54379(12) 0.0280(9) Uani d . . . 1 . .
H H12A 0.221998 0.568575 0.524598 0.034 Uiso calc U . R 1 . .
C C13 0.2214(4) 0.5657(3) 0.58175(14) 0.0480(13) Uani d . . . 1 . .
H H13A 0.283787 0.536737 0.583931 0.072 Uiso calc U . R 1 . .
H H13B 0.244181 0.61172 0.584361 0.072 Uiso calc U . R 1 . .
H H13C 0.170188 0.555016 0.601271 0.072 Uiso calc U . R 1 . .
C C14 0.1413(4) 0.4830(2) 0.53782(17) 0.0461(13) Uani d . . . 1 . .
H H14A 0.205643 0.456249 0.541764 0.069 Uiso calc U . R 1 . .
H H14B 0.086148 0.46957 0.555426 0.069 Uiso calc U . R 1 . .
H H14C 0.114841 0.476527 0.512442 0.069 Uiso calc U . R 1 . .
C C15 0.1022(4) 0.7536(2) 0.59077(13) 0.0350(11) Uani d . . . 1 . .
H H15A 0.117085 0.730033 0.613941 0.052 Uiso calc U . R 1 . .
H H15B 0.05773 0.792283 0.595954 0.052 Uiso calc U . R 1 . .
H H15C 0.064261 0.724373 0.57353 0.052 Uiso calc U . R 1 . .
C C16 0.3325(4) 0.8016(3) 0.60554(13) 0.0399(11) Uani d . . . 1 . .
H H16A 0.322556 0.773359 0.627285 0.06 Uiso calc U . R 1 . .
H H16B 0.404148 0.794527 0.59546 0.06 Uiso calc U . R 1 . .
H H16C 0.324595 0.847869 0.612773 0.06 Uiso calc U . R 1 . .
C C17 0.2075(3) 0.88936(19) 0.51949(11) 0.0216(8) Uani d . . . 1 . .
C C18 0.1579(3) 0.9359(2) 0.54345(12) 0.0267(9) Uani d . . . 1 . .
C C19 0.1338(4) 0.9230(2) 0.58384(13) 0.0334(10) Uani d . . . 1 . .
H H19A 0.15691 0.876886 0.589464 0.04 Uiso calc U . R 1 . .
C C20 0.1971(6) 0.9687(3) 0.60943(16) 0.0595(17) Uani d . . . 1 . .
H H20A 0.17937 0.958929 0.635278 0.089 Uiso calc U . R 1 . .
H H20B 0.273752 0.961844 0.605609 0.089 Uiso calc U . R 1 . .
H H20C 0.178734 1.014581 0.603844 0.089 Uiso calc U . R 1 . .
C C21 0.0127(5) 0.9273(3) 0.59182(17) 0.0569(16) Uani d . . . 1 . .
H H21A 0.000221 0.918685 0.618172 0.085 Uiso calc U . R 1 . .
H H21B -0.013458 0.97142 0.585494 0.085 Uiso calc U . R 1 . .
H H21C -0.025504 0.894415 0.57685 0.085 Uiso calc U . R 1 . .
C C22 0.1308(4) 0.9981(2) 0.52965(13) 0.0329(10) Uani d . . . 1 . .
H H22A 0.096479 1.028397 0.545714 0.04 Uiso calc U . R 1 . .
C C23 0.1514(4) 1.0173(2) 0.49401(14) 0.0342(10) Uani d . . . 1 . .
H H23A 0.129179 1.059276 0.485234 0.041 Uiso calc U . R 1 . .
C C24 0.2054(3) 0.9740(2) 0.47106(13) 0.0295(9) Uani d . . . 1 . .
H H24A 0.222875 0.987359 0.446594 0.035 Uiso calc U . R 1 . .
C C25 0.2346(3) 0.91140(19) 0.48315(11) 0.0241(9) Uani d . . . 1 . .
C C26 0.2117(4) 0.8193(2) 0.43785(12) 0.0299(10) Uani d . . . 1 . .
H H26A 0.161495 0.802498 0.456294 0.045 Uiso calc U . R 1 . .
H H26B 0.249945 0.782337 0.426536 0.045 Uiso calc U . R 1 . .
H H26C 0.172348 0.843514 0.418617 0.045 Uiso calc U . R 1 . .
C C27 0.2929(3) 0.8660(2) 0.45692(11) 0.0246(9) Uani d . . . 1 . .
H H27A 0.345(3) 0.840(2) 0.4745(11) 0.015(10) Uiso d . . . 1 . .
C C28 0.3620(4) 0.9000(2) 0.42776(13) 0.0358(11) Uani d . . . 1 . .
H H28A 0.396261 0.866596 0.412211 0.054 Uiso calc U . R 1 . .
H H28B 0.31696 0.928478 0.412259 0.054 Uiso calc U . R 1 . .
H H28C 0.416986 0.926589 0.440146 0.054 Uiso calc U . R 1 . .
C C29 0.5553(4) 0.6654(3) 0.55622(14) 0.0471(13) Uani d . . . 1 . .
H H29A 0.566394 0.621496 0.566889 0.071 Uiso calc U . R 1 . .
H H29B 0.624455 0.687413 0.553331 0.071 Uiso calc U . R 1 . .
H H29C 0.509969 0.691475 0.572712 0.071 Uiso calc U . R 1 . .
C C30 0.5559(5) 0.5883(3) 0.48601(16) 0.0491(14) Uani d . . . 1 . .
H H30A 0.566506 0.551743 0.503389 0.074 Uiso calc U . R 1 . .
H H30B 0.511342 0.573573 0.465154 0.074 Uiso calc U . R 1 . .
H H30C 0.625383 0.6031 0.476766 0.074 Uiso calc U . R 1 . .
C C31 0.5344(3) 0.7695(2) 0.46722(11) 0.0211(8) Uani d . . . 1 . .
C C32 0.5611(3) 0.7566(2) 0.42982(11) 0.0248(9) Uani d . . . 1 . .
C C33 0.5189(3) 0.6967(2) 0.40896(11) 0.0296(9) Uani d . . . 1 . .
H H33A 0.47187 0.671474 0.426174 0.036 Uiso calc U . R 1 . .
C C34 0.4509(4) 0.7169(3) 0.37494(13) 0.0412(12) Uani d . . . 1 . .
H H34A 0.425081 0.677282 0.362187 0.062 Uiso calc U . R 1 . .
H H34B 0.389729 0.743261 0.38308 0.062 Uiso calc U . R 1 . .
H H34C 0.494624 0.743008 0.357945 0.062 Uiso calc U . R 1 . .
C C35 0.6097(4) 0.6511(3) 0.39700(14) 0.0408(12) Uani d . . . 1 . .
H H35A 0.579911 0.613155 0.383682 0.061 Uiso calc U . R 1 . .
H H35B 0.658406 0.675173 0.380703 0.061 Uiso calc U . R 1 . .
H H35C 0.64899 0.635752 0.418964 0.061 Uiso calc U . R 1 . .
C C36 0.6281(3) 0.8004(2) 0.41129(12) 0.0327(10) Uani d . . . 1 . .
H H36A 0.646098 0.791979 0.3862 0.039 Uiso calc U . R 1 . .
C C37 0.6686(4) 0.8556(2) 0.42849(13) 0.0365(11) Uani d . . . 1 . .
H H37A 0.713388 0.885018 0.415271 0.044 Uiso calc U . R 1 . .
C C38 0.6438(4) 0.8679(2) 0.46508(13) 0.0336(10) Uani d . . . 1 . .
H H38A 0.672611 0.905883 0.476907 0.04 Uiso calc U . R 1 . .
C C39 0.5774(3) 0.8259(2) 0.48503(11) 0.0248(9) Uani d . . . 1 . .
C C40 0.5537(3) 0.8428(2) 0.52531(12) 0.0284(9) Uani d . . . 1 . .
H H40A 0.501095 0.809851 0.534732 0.034 Uiso calc U . R 1 . .
C C41 0.6560(4) 0.8372(3) 0.54919(13) 0.0398(11) Uani d . . . 1 . .
H H41A 0.63942 0.848208 0.574976 0.06 Uiso calc U . R 1 . .
H H41B 0.683482 0.792057 0.547939 0.06 Uiso calc U . R 1 . .
H H41C 0.710076 0.867823 0.539852 0.06 Uiso calc U . R 1 . .
C C42 0.5046(4) 0.9120(2) 0.53012(14) 0.0397(11) Uani d . . . 1 . .
H H42A 0.491095 0.920134 0.556455 0.06 Uiso calc U . R 1 . .
H H42B 0.554315 0.945278 0.520731 0.06 Uiso calc U . R 1 . .
H H42C 0.437101 0.914581 0.516223 0.06 Uiso calc U . R 1 . .
C C43 0.6083(4) 0.7426(2) 0.64702(13) 0.0356(11) Uani d . . . 1 . .
H H43A 0.622477 0.725828 0.622072 0.053 Uiso calc U . R 1 . .
H H43B 0.571287 0.708798 0.661457 0.053 Uiso calc U . R 1 . .
H H43C 0.563257 0.782074 0.645275 0.053 Uiso calc U . R 1 . .
C C44 0.8379(4) 0.7936(3) 0.63642(13) 0.0441(13) Uani d . . . 1 . .
H H44A 0.82657 0.771547 0.612552 0.066 Uiso calc U . R 1 . .
H H44B 0.83041 0.841356 0.633157 0.066 Uiso calc U . R 1 . .
H H44C 0.909773 0.783575 0.645773 0.066 Uiso calc U . R 1 . .
C C45 0.7155(3) 0.85787(19) 0.72857(11) 0.0215(8) Uani d . . . 1 . .
C C46 0.6646(3) 0.9096(2) 0.70884(13) 0.0292(9) Uani d . . . 1 . .
C C47 0.6367(4) 0.9068(2) 0.66793(13) 0.0352(11) Uani d . . . 1 . .
H H47A 0.663656 0.863622 0.658423 0.042 Uiso calc U . R 1 . .
C C48 0.6930(6) 0.9605(3) 0.64606(16) 0.069(2) Uani d . . . 1 . .
H H48A 0.672956 0.95702 0.61982 0.104 Uiso calc U . R 1 . .
H H48B 0.671754 1.003766 0.655544 0.104 Uiso calc U . R 1 . .
H H48C 0.770552 0.955262 0.648729 0.104 Uiso calc U . R 1 . .
C C49 0.5157(5) 0.9077(3) 0.66107(19) 0.0618(18) Uani d . . . 1 . .
H H49A 0.501297 0.90586 0.634352 0.093 Uiso calc U . R 1 . .
H H49B 0.483001 0.869617 0.673194 0.093 Uiso calc U . R 1 . .
H H49C 0.485531 0.94839 0.671271 0.093 Uiso calc U . R 1 . .
C C50 0.6372(4) 0.9677(2) 0.72727(15) 0.0416(12) Uani d . . . 1 . .
H H50A 0.601715 1.001521 0.71376 0.05 Uiso calc U . R 1 . .
C C51 0.6595(4) 0.9778(3) 0.76413(16) 0.0474(13) Uani d . . . 1 . .
H H51A 0.638121 1.017272 0.776088 0.057 Uiso calc U . R 1 . .
C C52 0.7134(4) 0.9295(2) 0.78340(13) 0.0362(11) Uani d . . . 1 . .
H H52A 0.731363 0.936688 0.808711 0.043 Uiso calc U . R 1 . .
C C53 0.7422(3) 0.8704(2) 0.76657(12) 0.0256(9) Uani d . . . 1 . .
C C54 0.8006(3) 0.8184(2) 0.78860(12) 0.0262(9) Uani d . . . 1 . .
H H54A 0.842(4) 0.800(2) 0.7707(14) 0.037(13) Uiso d . . . 1 . .
C C55 0.7226(4) 0.7675(2) 0.80367(12) 0.0330(10) Uani d . . . 1 . .
H H55A 0.761963 0.734159 0.817897 0.05 Uiso calc U . R 1 . .
H H55B 0.670754 0.789328 0.819807 0.05 Uiso calc U . R 1 . .
H H55C 0.684753 0.746267 0.782994 0.05 Uiso calc U . R 1 . .
C C56 0.8709(4) 0.8448(2) 0.82058(13) 0.0354(10) Uani d . . . 1 . .
H H56A 0.905651 0.807851 0.833314 0.053 Uiso calc U . R 1 . .
H H56B 0.925447 0.874446 0.810614 0.053 Uiso calc U . R 1 . .
H H56C 0.82614 0.868978 0.838164 0.053 Uiso calc U . R 1 . .
C C57 0.7087(5) 0.4888(2) 0.77500(15) 0.0459(13) Uani d . . . 1 . .
H H57A 0.724424 0.4682 0.799005 0.069 Uiso calc U . R 1 . .
H H57B 0.645261 0.468053 0.763957 0.069 Uiso calc U . R 1 . .
H H57C 0.769776 0.482945 0.758473 0.069 Uiso calc U . R 1 . .
C C58 0.5966(4) 0.5891(2) 0.82342(12) 0.0364(11) Uani d . . . 1 . .
H H58A 0.621889 0.559933 0.843275 0.055 Uiso calc U . R 1 . .
H H58B 0.600021 0.634968 0.831866 0.055 Uiso calc U . R 1 . .
H H58C 0.522614 0.577906 0.816935 0.055 Uiso calc U . R 1 . .
C C59 0.5647(3) 0.61894(18) 0.71955(11) 0.0191(8) Uani d . . . 1 . .
C C60 0.4695(3) 0.6559(2) 0.72576(12) 0.0260(9) Uani d . . . 1 . .
C C61 0.4555(3) 0.6970(2) 0.76036(13) 0.0295(9) Uani d . . . 1 . .
H H61A 0.519497 0.689303 0.776556 0.035 Uiso calc U . R 1 . .
C C62 0.4505(4) 0.7710(2) 0.75204(16) 0.0415(12) Uani d . . . 1 . .
H H62A 0.441375 0.795467 0.775231 0.062 Uiso calc U . R 1 . .
H H62B 0.516953 0.784884 0.740124 0.062 Uiso calc U . R 1 . .
H H62C 0.389886 0.780059 0.735427 0.062 Uiso calc U . R 1 . .
C C63 0.3569(4) 0.6752(3) 0.78220(15) 0.0432(12) Uani d . . . 1 . .
H H63A 0.349872 0.702682 0.804404 0.065 Uiso calc U . R 1 . .
H H63B 0.292857 0.680169 0.766621 0.065 Uiso calc U . R 1 . .
H H63C 0.36485 0.628992 0.789518 0.065 Uiso calc U . R 1 . .
C C64 0.3877(4) 0.6540(2) 0.69983(13) 0.0344(10) Uani d . . . 1 . .
H H64A 0.325307 0.679522 0.704062 0.041 Uiso calc U . R 1 . .
C C65 0.3934(4) 0.6168(2) 0.66825(13) 0.0389(11) Uani d . . . 1 . .
H H65A 0.33617 0.616595 0.650777 0.047 Uiso calc U . R 1 . .
C C66 0.4842(4) 0.5793(2) 0.66234(13) 0.0348(10) Uani d . . . 1 . .
H H66A 0.488295 0.553171 0.640561 0.042 Uiso calc U . R 1 . .
C C67 0.5698(3) 0.5788(2) 0.68719(11) 0.0267(9) Uani d . . . 1 . .
C C68 0.6650(4) 0.5355(2) 0.67922(13) 0.0346(10) Uani d . . . 1 . .
H H68A 0.715834 0.539902 0.700594 0.042 Uiso calc U . R 1 . .
C C69 0.7241(5) 0.5575(3) 0.64427(14) 0.0502(14) Uani d . . . 1 . .
H H69A 0.785198 0.528295 0.640042 0.075 Uiso calc U . R 1 . .
H H69B 0.675378 0.555461 0.622906 0.075 Uiso calc U . R 1 . .
H H69C 0.749551 0.602833 0.647513 0.075 Uiso calc U . R 1 . .
C C70 0.6336(5) 0.4630(3) 0.67635(19) 0.0614(17) Uani d . . . 1 . .
H H70A 0.697289 0.436473 0.671175 0.092 Uiso calc U . R 1 . .
H H70B 0.602123 0.448584 0.699793 0.092 Uiso calc U . R 1 . .
H H70C 0.581346 0.457292 0.656242 0.092 Uiso calc U . R 1 . .
C C71 1.0410(5) 0.5425(3) 0.74442(17) 0.0540(15) Uani d . . . 1 . .
H H71A 1.050941 0.509336 0.724991 0.081 Uiso calc U . R 1 . .
H H71B 1.109603 0.551088 0.756803 0.081 Uiso calc U . R 1 . .
H H71C 0.98951 0.526149 0.762586 0.081 Uiso calc U . R 1 . .
C C72 1.0632(5) 0.6346(3) 0.67952(15) 0.0510(14) Uani d . . . 1 . .
H H72A 1.071894 0.592757 0.666309 0.076 Uiso calc U . R 1 . .
H H72B 1.022812 0.665475 0.66394 0.076 Uiso calc U . R 1 . .
H H72C 1.133759 0.653216 0.685202 0.076 Uiso calc U . R 1 . .
C C73 1.0397(3) 0.72349(19) 0.77217(11) 0.0202(8) Uani d . . . 1 . .
C C74 1.0603(3) 0.8064(2) 0.71819(12) 0.0270(9) Uani d . . . 1 . .
H H74A 1.008261 0.775126 0.706547 0.032 Uiso calc U . R 1 . .
C C75 1.1608(4) 0.8076(2) 0.69430(13) 0.0363(11) Uani d . . . 1 . .
H H75A 1.142365 0.823345 0.669373 0.054 Uiso calc U . R 1 . .
H H75B 1.213788 0.837248 0.705517 0.054 Uiso calc U . R 1 . .
H H75C 1.190638 0.763078 0.692699 0.054 Uiso calc U . R 1 . .
C C76 1.0092(4) 0.8755(2) 0.71820(13) 0.0323(10) Uani d . . . 1 . .
H H76A 0.99494 0.889379 0.692613 0.048 Uiso calc U . R 1 . .
H H76B 0.941912 0.874217 0.731943 0.048 Uiso calc U . R 1 . .
H H76C 1.058155 0.906924 0.730056 0.048 Uiso calc U . R 1 . .
C C77 1.0843(3) 0.7822(2) 0.75751(11) 0.0233(8) Uani d . . . 1 . .
C C78 1.1541(3) 0.8195(2) 0.77949(12) 0.0289(9) Uani d . . . 1 . .
H H78A 1.185644 0.858051 0.769389 0.035 Uiso calc U . R 1 . .
C C79 1.1782(4) 0.8018(2) 0.81554(13) 0.0333(10) Uani d . . . 1 . .
H H79A 1.224549 0.828242 0.830245 0.04 Uiso calc U . R 1 . .
C C80 1.1341(3) 0.7451(2) 0.82989(12) 0.0302(10) Uani d . . . 1 . .
H H80A 1.150913 0.732821 0.854664 0.036 Uiso calc U . R 1 . .
C C81 1.0652(3) 0.7052(2) 0.80900(11) 0.0249(9) Uani d . . . 1 . .
C C82 1.0212(4) 0.6433(2) 0.82682(12) 0.0314(10) Uani d . . . 1 . .
H H82A 0.972858 0.621466 0.808355 0.038 Uiso calc U . R 1 . .
C C83 0.9546(4) 0.6593(3) 0.86131(14) 0.0455(13) Uani d . . . 1 . .
H H83A 0.927499 0.618302 0.872092 0.068 Uiso calc U . R 1 . .
H H83B 0.999532 0.682164 0.87959 0.068 Uiso calc U . R 1 . .
H H83C 0.894379 0.687624 0.854247 0.068 Uiso calc U . R 1 . .
C C84 1.1101(4) 0.5946(3) 0.83672(15) 0.0447(12) Uani d . . . 1 . .
H H84A 1.078978 0.555327 0.848153 0.067 Uiso calc U . R 1 . .
H H84B 1.148271 0.58198 0.81418 0.067 Uiso calc U . R 1 . .
H H84C 1.160191 0.615373 0.854187 0.067 Uiso calc U . R 1 . .
N N1 0.1546(2) 0.65881(16) 0.48622(9) 0.0207(7) Uani d . . . 1 . .
N N2 0.2310(3) 0.82332(15) 0.52888(9) 0.0203(7) Uani d . . . 1 . .
N N3 0.4611(2) 0.72715(16) 0.48602(9) 0.0206(7) Uani d . . . 1 . .
N N4 0.7383(2) 0.79474(16) 0.71431(9) 0.0203(7) Uani d . . . 1 . .
N N5 0.6539(2) 0.62463(16) 0.74385(9) 0.0206(7) Uani d . . . 1 . .
N N6 0.9654(2) 0.68600(16) 0.75097(9) 0.0198(7) Uani d . . . 1 . .
Si Si1 0.19096(9) 0.62127(6) 0.44632(3) 0.0255(2) Uani d . . . 1 . .
H H1S 0.266(4) 0.667(3) 0.4360(14) 0.045(14) Uiso d . . . 1 . .
Si Si2 0.23047(9) 0.78071(5) 0.56966(3) 0.0230(2) Uani d . . . 1 . .
H H2S 0.267(3) 0.722(2) 0.5549(12) 0.024(11) Uiso d . . . 1 . .
Si Si3 0.48883(9) 0.65742(6) 0.51005(3) 0.0237(2) Uani d . . . 1 . .
H H3S 0.373(3) 0.638(2) 0.5175(12) 0.025(11) Uiso d . . . 1 . .
Si Si4 0.73667(9) 0.76397(6) 0.67025(3) 0.0242(2) Uani d . . . 1 . .
H H4S 0.780(4) 0.696(2) 0.6788(13) 0.039(13) Uiso d . . . 1 . .
Si Si5 0.68304(9) 0.57869(6) 0.78182(3) 0.0248(2) Uani d . . . 1 . .
H H5S 0.776(3) 0.604(2) 0.7914(11) 0.024(11) Uiso d . . . 1 . .
Si Si6 0.98980(9) 0.62005(5) 0.72334(3) 0.0248(2) Uani d . . . 1 . .
H H6S 0.885(3) 0.609(2) 0.7161(12) 0.028(12) Uiso d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 N1 . 2.247(3) ?
Y1 N3 . 2.251(3) ?
Y1 N2 . 2.293(3) ?
Y1 H27A . 2.37(4) ?
Y1 H1S . 2.50(5) ?
Y1 H2S . 2.24(4) ?
Y1 H3S . 2.42(4) ?
Y2 N5 . 2.247(3) ?
Y2 N6 . 2.252(3) ?
Y2 N4 . 2.283(3) ?
Y2 H54A . 2.41(5) ?
Y2 H4S . 2.27(5) ?
Y2 H6S . 2.37(4) ?
C1 Si1 . 1.854(5) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 Si1 . 1.852(5) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 N1 . 1.417(5) ?
C3 C11 . 1.419(6) ?
C3 C4 . 1.425(6) ?
C4 C8 . 1.388(6) ?
C4 C5 . 1.515(6) ?
C5 C7 . 1.531(7) ?
C5 C6 . 1.535(7) ?
C5 H5A . 1.0 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.379(7) ?
C8 H8A . 0.95 ?
C9 C10 . 1.381(7) ?
C9 H9A . 0.95 ?
C10 C11 . 1.397(6) ?
C10 H10A . 0.95 ?
C11 C12 . 1.509(6) ?
C12 C13 . 1.530(7) ?
C12 C14 . 1.534(6) ?
C12 H12A . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 Si2 . 1.864(5) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 Si2 . 1.860(5) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 N2 . 1.413(5) ?
C17 C18 . 1.425(6) ?
C17 C25 . 1.428(6) ?
C18 C22 . 1.398(6) ?
C18 C19 . 1.513(6) ?
C19 C20 . 1.526(7) ?
C19 C21 . 1.546(7) ?
C19 H19A . 1.0 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.369(7) ?
C22 H22A . 0.95 ?
C23 C24 . 1.386(6) ?
C23 H23A . 0.95 ?
C24 C25 . 1.391(6) ?
C24 H24A . 0.95 ?
C25 C27 . 1.513(6) ?
C26 C27 . 1.546(6) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.530(6) ?
C27 H27A . 1.04(4) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 Si3 . 1.863(5) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 Si3 . 1.853(5) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.417(6) ?
C31 C39 . 1.418(6) ?
C31 N3 . 1.431(5) ?
C32 C36 . 1.396(6) ?
C32 C33 . 1.521(6) ?
C33 C35 . 1.530(6) ?
C33 C34 . 1.544(6) ?
C33 H33A . 1.0 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.374(7) ?
C36 H36A . 0.95 ?
C37 C38 . 1.381(7) ?
C37 H37A . 0.95 ?
C38 C39 . 1.393(6) ?
C38 H38A . 0.95 ?
C39 C40 . 1.524(6) ?
C40 C41 . 1.541(6) ?
C40 C42 . 1.543(6) ?
C40 H40A . 1.0 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 Si4 . 1.858(5) ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 Si4 . 1.864(5) ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 N4 . 1.410(5) ?
C45 C46 . 1.417(6) ?
C45 C53 . 1.431(6) ?
C46 C50 . 1.398(6) ?
C46 C47 . 1.515(6) ?
C47 C48 . 1.521(7) ?
C47 C49 . 1.532(7) ?
C47 H47A . 1.0 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 C51 . 1.372(7) ?
C50 H50A . 0.95 ?
C51 C52 . 1.374(7) ?
C51 H51A . 0.95 ?
C52 C53 . 1.394(6) ?
C52 H52A . 0.95 ?
C53 C54 . 1.506(6) ?
C54 C55 . 1.525(6) ?
C54 C56 . 1.541(6) ?
C54 H54A . 0.92(5) ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 Si5 . 1.869(5) ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 Si5 . 1.868(5) ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 N5 . 1.419(5) ?
C59 C67 . 1.425(6) ?
C59 C60 . 1.426(6) ?
C60 C64 . 1.382(6) ?
C60 C61 . 1.512(6) ?
C61 C63 . 1.533(6) ?
C61 C62 . 1.533(6) ?
C61 H61A . 1.0 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
C64 C65 . 1.370(7) ?
C64 H64A . 0.95 ?
C65 C66 . 1.385(7) ?
C65 H65A . 0.95 ?
C66 C67 . 1.391(6) ?
C66 H66A . 0.95 ?
C67 C68 . 1.508(6) ?
C68 C70 . 1.527(7) ?
C68 C69 . 1.533(7) ?
C68 H68A . 1.0 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 Si6 . 1.860(5) ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 Si6 . 1.857(5) ?
C72 H72A . 0.98 ?
C72 H72B . 0.98 ?
C72 H72C . 0.98 ?
C73 C81 . 1.414(6) ?
C73 C77 . 1.420(6) ?
C73 N6 . 1.421(5) ?
C74 C77 . 1.529(6) ?
C74 C75 . 1.529(6) ?
C74 C76 . 1.541(6) ?
C74 H74A . 1.0 ?
C75 H75A . 0.98 ?
C75 H75B . 0.98 ?
C75 H75C . 0.98 ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
C77 C78 . 1.397(6) ?
C78 C79 . 1.380(6) ?
C78 H78A . 0.95 ?
C79 C80 . 1.378(7) ?
C79 H79A . 0.95 ?
C80 C81 . 1.399(6) ?
C80 H80A . 0.95 ?
C81 C82 . 1.516(6) ?
C82 C84 . 1.529(6) ?
C82 C83 . 1.537(7) ?
C82 H82A . 1.0 ?
C83 H83A . 0.98 ?
C83 H83B . 0.98 ?
C83 H83C . 0.98 ?
C84 H84A . 0.98 ?
C84 H84B . 0.98 ?
C84 H84C . 0.98 ?
N1 Si1 . 1.694(3) ?
N2 Si2 . 1.706(3) ?
N3 Si3 . 1.694(3) ?
N4 Si4 . 1.707(3) ?
N5 Si5 . 1.694(3) ?
N6 Si6 . 1.698(3) ?
Si1 H1S . 1.38(5) ?
Si2 H2S . 1.38(4) ?
Si3 H3S . 1.53(4) ?
Si4 H4S . 1.51(5) ?
Si5 H5S . 1.31(4) ?
Si6 H6S . 1.35(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Y1 N3 . . 130.04(12) ?
N1 Y1 N2 . . 113.42(12) ?
N3 Y1 N2 . . 114.15(12) ?
N1 Y1 H27A . . 145.0(10) ?
N3 Y1 H27A . . 72.9(10) ?
N2 Y1 H27A . . 63.5(9) ?
N1 Y1 H1S . . 57.7(12) ?
N3 Y1 H1S . . 86.4(12) ?
N2 Y1 H1S . . 150.4(12) ?
H27A Y1 H1S . . 106.3(15) ?
N1 Y1 H2S . . 88.0(11) ?
N3 Y1 H2S . . 102.1(11) ?
N2 Y1 H2S . . 61.0(11) ?
H27A Y1 H2S . . 115.2(14) ?
H1S Y1 H2S . . 138.3(16) ?
N1 Y1 H3S . . 79.1(10) ?
N3 Y1 H3S . . 61.9(10) ?
N2 Y1 H3S . . 124.7(10) ?
H27A Y1 H3S . . 133.2(14) ?
H1S Y1 H3S . . 83.3(15) ?
H2S Y1 H3S . . 66.2(15) ?
N5 Y2 N6 . . 131.18(12) ?
N5 Y2 N4 . . 112.47(11) ?
N6 Y2 N4 . . 115.03(11) ?
N5 Y2 H54A . . 139.6(12) ?
N6 Y2 H54A . . 75.8(12) ?
N4 Y2 H54A . . 61.7(12) ?
N5 Y2 H4S . . 89.7(12) ?
N6 Y2 H4S . . 100.6(12) ?
N4 Y2 H4S . . 64.5(12) ?
H54A Y2 H4S . . 117.2(17) ?
N5 Y2 H6S . . 83.8(11) ?
N6 Y2 H6S . . 57.9(11) ?
N4 Y2 H6S . . 128.7(11) ?
H54A Y2 H6S . . 132.9(16) ?
H4S Y2 H6S . . 67.5(16) ?
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 ?
N1 C3 C11 . . 120.8(3) ?
N1 C3 C4 . . 120.5(4) ?
C11 C3 C4 . . 118.7(4) ?
C8 C4 C3 . . 119.4(4) ?
C8 C4 C5 . . 118.6(4) ?
C3 C4 C5 . . 121.9(4) ?
C4 C5 C7 . . 112.2(4) ?
C4 C5 C6 . . 111.6(4) ?
C7 C5 C6 . . 110.6(4) ?
C4 C5 H5A . . 107.4 ?
C7 C5 H5A . . 107.4 ?
C6 C5 H5A . . 107.4 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C4 . . 121.7(4) ?
C9 C8 H8A . . 119.2 ?
C4 C8 H8A . . 119.2 ?
C8 C9 C10 . . 119.3(4) ?
C8 C9 H9A . . 120.3 ?
C10 C9 H9A . . 120.3 ?
C9 C10 C11 . . 121.7(4) ?
C9 C10 H10A . . 119.2 ?
C11 C10 H10A . . 119.2 ?
C10 C11 C3 . . 119.1(4) ?
C10 C11 C12 . . 118.8(4) ?
C3 C11 C12 . . 122.1(4) ?
C11 C12 C13 . . 113.2(4) ?
C11 C12 C14 . . 111.1(4) ?
C13 C12 C14 . . 110.2(4) ?
C11 C12 H12A . . 107.4 ?
C13 C12 H12A . . 107.4 ?
C14 C12 H12A . . 107.4 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 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 ?
N2 C17 C18 . . 125.0(4) ?
N2 C17 C25 . . 117.8(3) ?
C18 C17 C25 . . 117.2(4) ?
C22 C18 C17 . . 119.2(4) ?
C22 C18 C19 . . 116.7(4) ?
C17 C18 C19 . . 124.1(4) ?
C18 C19 C20 . . 111.8(4) ?
C18 C19 C21 . . 111.9(4) ?
C20 C19 C21 . . 111.0(5) ?
C18 C19 H19A . . 107.3 ?
C20 C19 H19A . . 107.3 ?
C21 C19 H19A . . 107.3 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C18 . . 123.0(4) ?
C23 C22 H22A . . 118.5 ?
C18 C22 H22A . . 118.5 ?
C22 C23 C24 . . 118.4(4) ?
C22 C23 H23A . . 120.8 ?
C24 C23 H23A . . 120.8 ?
C23 C24 C25 . . 121.3(4) ?
C23 C24 H24A . . 119.4 ?
C25 C24 H24A . . 119.4 ?
C24 C25 C17 . . 120.7(4) ?
C24 C25 C27 . . 119.2(4) ?
C17 C25 C27 . . 120.1(3) ?
C27 C26 H26A . . 109.5 ?
C27 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C27 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 C28 . . 115.6(4) ?
C25 C27 C26 . . 109.5(3) ?
C28 C27 C26 . . 110.0(4) ?
C25 C27 H27A . . 103.(2) ?
C28 C27 H27A . . 107.(2) ?
C26 C27 H27A . . 111.(2) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
Si3 C29 H29A . . 109.5 ?
Si3 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
Si3 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Si3 C30 H30A . . 109.5 ?
Si3 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
Si3 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C39 . . 119.3(4) ?
C32 C31 N3 . . 119.8(3) ?
C39 C31 N3 . . 120.9(3) ?
C36 C32 C31 . . 119.0(4) ?
C36 C32 C33 . . 118.7(4) ?
C31 C32 C33 . . 122.4(4) ?
C32 C33 C35 . . 111.6(4) ?
C32 C33 C34 . . 111.6(4) ?
C35 C33 C34 . . 110.0(4) ?
C32 C33 H33A . . 107.8 ?
C35 C33 H33A . . 107.8 ?
C34 C33 H33A . . 107.8 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C33 C35 H35A . . 109.5 ?
C33 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C33 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C37 C36 C32 . . 121.6(4) ?
C37 C36 H36A . . 119.2 ?
C32 C36 H36A . . 119.2 ?
C36 C37 C38 . . 119.7(4) ?
C36 C37 H37A . . 120.2 ?
C38 C37 H37A . . 120.2 ?
C37 C38 C39 . . 121.4(4) ?
C37 C38 H38A . . 119.3 ?
C39 C38 H38A . . 119.3 ?
C38 C39 C31 . . 119.1(4) ?
C38 C39 C40 . . 118.4(4) ?
C31 C39 C40 . . 122.5(4) ?
C39 C40 C41 . . 110.5(4) ?
C39 C40 C42 . . 113.1(4) ?
C41 C40 C42 . . 109.5(4) ?
C39 C40 H40A . . 107.9 ?
C41 C40 H40A . . 107.9 ?
C42 C40 H40A . . 107.9 ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
Si4 C43 H43A . . 109.5 ?
Si4 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
Si4 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 ?
N4 C45 C46 . . 125.5(4) ?
N4 C45 C53 . . 117.6(3) ?
C46 C45 C53 . . 116.8(4) ?
C50 C46 C45 . . 119.8(4) ?
C50 C46 C47 . . 116.1(4) ?
C45 C46 C47 . . 124.1(4) ?
C46 C47 C48 . . 111.9(4) ?
C46 C47 C49 . . 112.2(5) ?
C48 C47 C49 . . 111.6(5) ?
C46 C47 H47A . . 106.9 ?
C48 C47 H47A . . 106.9 ?
C49 C47 H47A . . 106.9 ?
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 ?
C51 C50 C46 . . 122.5(5) ?
C51 C50 H50A . . 118.7 ?
C46 C50 H50A . . 118.7 ?
C50 C51 C52 . . 118.7(4) ?
C50 C51 H51A . . 120.7 ?
C52 C51 H51A . . 120.7 ?
C51 C52 C53 . . 121.4(4) ?
C51 C52 H52A . . 119.3 ?
C53 C52 H52A . . 119.3 ?
C52 C53 C45 . . 120.7(4) ?
C52 C53 C54 . . 119.9(4) ?
C45 C53 C54 . . 119.4(4) ?
C53 C54 C55 . . 110.6(4) ?
C53 C54 C56 . . 115.1(4) ?
C55 C54 C56 . . 109.4(4) ?
C53 C54 H54A . . 101.(3) ?
C55 C54 H54A . . 110.(3) ?
C56 C54 H54A . . 110.(3) ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C54 C56 H56A . . 109.5 ?
C54 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C54 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
Si5 C57 H57A . . 109.5 ?
Si5 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
Si5 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
Si5 C58 H58A . . 109.5 ?
Si5 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
Si5 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
N5 C59 C67 . . 120.8(3) ?
N5 C59 C60 . . 120.9(3) ?
C67 C59 C60 . . 118.2(4) ?
C64 C60 C59 . . 119.6(4) ?
C64 C60 C61 . . 119.0(4) ?
C59 C60 C61 . . 121.5(4) ?
C60 C61 C63 . . 111.3(4) ?
C60 C61 C62 . . 112.5(4) ?
C63 C61 C62 . . 110.5(4) ?
C60 C61 H61A . . 107.4 ?
C63 C61 H61A . . 107.4 ?
C62 C61 H61A . . 107.4 ?
C61 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C61 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C61 C63 H63A . . 109.5 ?
C61 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C61 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
C65 C64 C60 . . 122.4(4) ?
C65 C64 H64A . . 118.8 ?
C60 C64 H64A . . 118.8 ?
C64 C65 C66 . . 118.5(4) ?
C64 C65 H65A . . 120.7 ?
C66 C65 H65A . . 120.7 ?
C65 C66 C67 . . 122.3(4) ?
C65 C66 H66A . . 118.9 ?
C67 C66 H66A . . 118.9 ?
C66 C67 C59 . . 118.9(4) ?
C66 C67 C68 . . 119.1(4) ?
C59 C67 C68 . . 121.9(4) ?
C67 C68 C70 . . 111.8(4) ?
C67 C68 C69 . . 111.9(4) ?
C70 C68 C69 . . 110.5(4) ?
C67 C68 H68A . . 107.5 ?
C70 C68 H68A . . 107.5 ?
C69 C68 H68A . . 107.5 ?
C68 C69 H69A . . 109.5 ?
C68 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C68 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C68 C70 H70A . . 109.5 ?
C68 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C68 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
Si6 C71 H71A . . 109.5 ?
Si6 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
Si6 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
Si6 C72 H72A . . 109.5 ?
Si6 C72 H72B . . 109.5 ?
H72A C72 H72B . . 109.5 ?
Si6 C72 H72C . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 109.5 ?
C81 C73 C77 . . 119.0(4) ?
C81 C73 N6 . . 120.5(4) ?
C77 C73 N6 . . 120.4(3) ?
C77 C74 C75 . . 111.8(3) ?
C77 C74 C76 . . 111.8(4) ?
C75 C74 C76 . . 109.2(4) ?
C77 C74 H74A . . 108.0 ?
C75 C74 H74A . . 108.0 ?
C76 C74 H74A . . 108.0 ?
C74 C75 H75A . . 109.5 ?
C74 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
C74 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
C74 C76 H76A . . 109.5 ?
C74 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C74 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C78 C77 C73 . . 119.3(4) ?
C78 C77 C74 . . 118.1(4) ?
C73 C77 C74 . . 122.7(4) ?
C79 C78 C77 . . 121.6(4) ?
C79 C78 H78A . . 119.2 ?
C77 C78 H78A . . 119.2 ?
C80 C79 C78 . . 119.1(4) ?
C80 C79 H79A . . 120.4 ?
C78 C79 H79A . . 120.4 ?
C79 C80 C81 . . 121.8(4) ?
C79 C80 H80A . . 119.1 ?
C81 C80 H80A . . 119.1 ?
C80 C81 C73 . . 119.2(4) ?
C80 C81 C82 . . 118.4(4) ?
C73 C81 C82 . . 122.4(4) ?
C81 C82 C84 . . 111.6(4) ?
C81 C82 C83 . . 111.7(4) ?
C84 C82 C83 . . 110.2(4) ?
C81 C82 H82A . . 107.7 ?
C84 C82 H82A . . 107.7 ?
C83 C82 H82A . . 107.7 ?
C82 C83 H83A . . 109.5 ?
C82 C83 H83B . . 109.5 ?
H83A C83 H83B . . 109.5 ?
C82 C83 H83C . . 109.5 ?
H83A C83 H83C . . 109.5 ?
H83B C83 H83C . . 109.5 ?
C82 C84 H84A . . 109.5 ?
C82 C84 H84B . . 109.5 ?
H84A C84 H84B . . 109.5 ?
C82 C84 H84C . . 109.5 ?
H84A C84 H84C . . 109.5 ?
H84B C84 H84C . . 109.5 ?
C3 N1 Si1 . . 129.1(3) ?
C3 N1 Y1 . . 128.5(2) ?
Si1 N1 Y1 . . 102.38(15) ?
C17 N2 Si2 . . 133.2(3) ?
C17 N2 Y1 . . 131.8(3) ?
Si2 N2 Y1 . . 94.95(14) ?
C31 N3 Si3 . . 127.9(3) ?
C31 N3 Y1 . . 130.7(2) ?
Si3 N3 Y1 . . 101.38(15) ?
C45 N4 Si4 . . 132.1(3) ?
C45 N4 Y2 . . 132.7(3) ?
Si4 N4 Y2 . . 95.21(14) ?
C59 N5 Si5 . . 128.2(3) ?
C59 N5 Y2 . . 128.2(2) ?
Si5 N5 Y2 . . 103.62(15) ?
C73 N6 Si6 . . 128.2(3) ?
C73 N6 Y2 . . 131.4(2) ?
Si6 N6 Y2 . . 100.35(15) ?
N1 Si1 C2 . . 118.8(2) ?
N1 Si1 C1 . . 117.4(2) ?
C2 Si1 C1 . . 108.3(3) ?
N1 Si1 H1S . . 97.(2) ?
C2 Si1 H1S . . 110.(2) ?
C1 Si1 H1S . . 103.(2) ?
N2 Si2 C16 . . 118.5(2) ?
N2 Si2 C15 . . 120.7(2) ?
C16 Si2 C15 . . 111.8(2) ?
N2 Si2 H2S . . 95.9(17) ?
C16 Si2 H2S . . 103.8(17) ?
C15 Si2 H2S . . 100.9(18) ?
N3 Si3 C30 . . 119.0(2) ?
N3 Si3 C29 . . 118.2(2) ?
C30 Si3 C29 . . 106.5(3) ?
N3 Si3 H3S . . 96.4(16) ?
C30 Si3 H3S . . 108.9(16) ?
C29 Si3 H3S . . 106.4(16) ?
N4 Si4 C43 . . 120.6(2) ?
N4 Si4 C44 . . 119.2(2) ?
C43 Si4 C44 . . 111.6(2) ?
N4 Si4 H4S . . 98.0(18) ?
C43 Si4 H4S . . 100.8(19) ?
C44 Si4 H4S . . 100.7(18) ?
N5 Si5 C58 . . 117.7(2) ?
N5 Si5 C57 . . 117.8(2) ?
C58 Si5 C57 . . 108.5(2) ?
N5 Si5 H5S . . 100.3(18) ?
C58 Si5 H5S . . 104.9(18) ?
C57 Si5 H5S . . 105.6(19) ?
N6 Si6 C72 . . 117.8(2) ?
N6 Si6 C71 . . 119.3(2) ?
C72 Si6 C71 . . 108.1(3) ?
N6 Si6 H6S . . 93.9(19) ?
C72 Si6 H6S . . 110.2(18) ?
C71 Si6 H6S . . 105.5(19) ?

