# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_Y
_database_code_depnum_ccdc_archive 'CCDC 1840362'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H61 N2 O3 Si3 Y'
_chemical_formula_weight         658.97

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.6473(2)
_cell_length_b                   17.9962(3)
_cell_length_c                   10.7774(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8610(10)
_cell_angle_gamma                90
_cell_volume                     1870.90(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      26.06

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.682
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12485
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.612
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 0.823
_reflns_number_total             6128
_reflns_number_gt                5995
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_max     0.700
_reflns_Friedel_fraction_full    0.693

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker D8 QUEST'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2350 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(2)
_chemical_absolute_configuration S
_refine_ls_number_reflns         6128
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_restrained_S_all      0.814
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.57106(2) 0.50943(2) 0.69906(2) 0.01514(6) Uani 1 1 d . . . . .
Si1 Si 0.75190(7) 0.67764(3) 0.88670(6) 0.02265(13) Uani 1 1 d . . . . .
Si3 Si 0.25933(7) 0.61866(4) 0.57970(6) 0.02568(14) Uani 1 1 d . . . . .
Si2 Si 0.77095(7) 0.45962(4) 0.41523(7) 0.02880(17) Uani 1 1 d . . . . .
O3 O 0.67329(16) 0.43362(8) 0.86583(16) 0.0235(3) Uani 1 1 d . . . . .
O2 O 0.08126(18) 0.33048(9) 0.80325(16) 0.0303(4) Uani 1 1 d . . . . .
O1 O 0.1785(2) 0.41307(10) 1.07951(16) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.32964(18) 0.45257(9) 0.93227(17) 0.0175(4) Uani 1 1 d . . . . .
N2 N 0.26838(18) 0.40401(9) 0.76397(16) 0.0173(3) Uani 1 1 d . . . . .
C18 C 0.4055(3) 0.55689(13) 0.5441(2) 0.0278(5) Uani 1 1 d . . . . .
H26A H 0.4610 0.5830 0.4810 0.033 Uiso 1 1 calc R U . . .
H26B H 0.3649 0.5128 0.5023 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3669(2) 0.45105(11) 0.81071(19) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.3780(2) 0.49073(11) 1.04566(19) 0.0195(5) Uani 1 1 d . . . . .
H10 H 0.4798 0.4826 1.0575 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2151(2) 0.40989(12) 0.9584(2) 0.0218(4) Uani 1 1 d . . . . .
C14 C 0.7055(2) 0.61452(12) 0.7587(2) 0.0253(5) Uani 1 1 d . . . . .
H22A H 0.7987 0.5984 0.7326 0.030 Uiso 1 1 calc R U . . .
H22B H 0.6759 0.6507 0.6944 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0953(3) 0.33532(16) 0.6682(3) 0.0320(6) Uani 1 1 d . . . . .
H5A H 0.0177 0.3644 0.6318 0.038 Uiso 1 1 calc R U . . .
H5B H 0.0936 0.2850 0.6312 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1767(2) 0.37838(11) 0.8505(2) 0.0203(4) Uani 1 1 d . . . . .
C27 C 0.8355(3) 0.3910(2) 1.0110(3) 0.0571(11) Uani 1 1 d . . . . .
H16A H 0.9345 0.3782 1.0241 0.068 Uiso 1 1 calc R U . . .
H16B H 0.7982 0.4117 1.0887 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1933(3) 0.59153(15) 1.0276(3) 0.0407(7) Uani 1 1 d . . . . .
H12A H 0.1568 0.5672 0.9526 0.061 Uiso 1 1 calc R U . . .
H12B H 0.1440 0.5730 1.1002 0.061 Uiso 1 1 calc R U . . .
H12C H 0.1801 0.6454 1.0207 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7300(2) 0.43821(13) 0.5760(2) 0.0249(5) Uani 1 1 d . . . . .
H18A H 0.8194 0.4379 0.6224 0.030 Uiso 1 1 calc R U . . .
H18B H 0.6955 0.3864 0.5764 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3472(3) 0.57442(13) 1.0423(2) 0.0267(5) Uani 1 1 d . . . . .
H11 H 0.3953 0.5958 0.9689 0.032 Uiso 1 1 calc R U . . .
C24 C 0.9345(3) 0.4145(2) 0.3578(3) 0.0566(10) Uani 1 1 d . . . . .
H21A H 0.9491 0.4287 0.2712 0.085 Uiso 1 1 calc R U . . .
H21B H 1.0136 0.4311 0.4088 0.085 Uiso 1 1 calc R U . . .
H21C H 0.9258 0.3604 0.3636 0.085 Uiso 1 1 calc R U . . .
C25 C 0.7959(4) 0.5621(2) 0.3950(3) 0.0472(8) Uani 1 1 d . . . . .
H20A H 0.8178 0.5728 0.3084 0.071 Uiso 1 1 calc R U . . .
H20B H 0.7106 0.5882 0.4173 0.071 Uiso 1 1 calc R U . . .
H20C H 0.8723 0.5790 0.4489 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3485(2) 0.32461(13) 0.5900(2) 0.0264(5) Uani 1 1 d . . . . .
H3 H 0.4354 0.3549 0.5870 0.032 Uiso 1 1 calc R U . . .
C17 C 0.9101(3) 0.73465(16) 0.8557(3) 0.0424(7) Uani 1 1 d . . . . .
H24A H 0.9296 0.7671 0.9269 0.064 Uiso 1 1 calc R U . . .
H24B H 0.9894 0.7016 0.8425 0.064 Uiso 1 1 calc R U . . .
H24C H 0.8942 0.7650 0.7814 0.064 Uiso 1 1 calc R U . . .
C19 C 0.1101(3) 0.56579(14) 0.6477(3) 0.0333(6) Uani 1 1 d . . . . .
H28A H 0.0344 0.6003 0.6656 0.050 Uiso 1 1 calc R U . . .
H28B H 0.0777 0.5282 0.5883 0.050 Uiso 1 1 calc R U . . .
H28C H 0.1408 0.5414 0.7247 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3113(3) 0.30134(16) 0.4565(3) 0.0426(7) Uani 1 1 d . . . . .
H1A H 0.3848 0.2695 0.4240 0.064 Uiso 1 1 calc R U . . .
H1B H 0.2235 0.2739 0.4558 0.064 Uiso 1 1 calc R U . . .
H1C H 0.3019 0.3457 0.4043 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6055(3) 0.74345(13) 0.9193(3) 0.0308(5) Uani 1 1 d . . . . .
H23A H 0.6322 0.7766 0.9877 0.046 Uiso 1 1 calc R U . . .
H23B H 0.5848 0.7730 0.8449 0.046 Uiso 1 1 calc R U . . .
H23C H 0.5230 0.7151 0.9422 0.046 Uiso 1 1 calc R U . . .
C1 C 0.4078(3) 0.61146(14) 1.1585(2) 0.0359(6) Uani 1 1 d . . . . .
H13A H 0.5067 0.5997 1.1660 0.054 Uiso 1 1 calc R U . . .
H13B H 0.3958 0.6654 1.1523 0.054 Uiso 1 1 calc R U . . .
H13C H 0.3597 0.5930 1.2318 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2351(2) 0.37394(12) 0.6409(2) 0.0208(4) Uani 1 1 d . . . . .
H4 H 0.2182 0.4161 0.5821 0.025 Uiso 1 1 calc R U . . .
C21 C 0.3129(3) 0.69039(16) 0.6964(3) 0.0446(7) Uani 1 1 d . . . . .
H29A H 0.2338 0.7227 0.7141 0.067 Uiso 1 1 calc R U . . .
H29B H 0.3441 0.6658 0.7730 0.067 Uiso 1 1 calc R U . . .
H29C H 0.3887 0.7203 0.6631 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2984(3) 0.44592(13) 1.1432(2) 0.0273(5) Uani 1 1 d . . . . .
H9A H 0.3583 0.4065 1.1792 0.033 Uiso 1 1 calc R U . . .
H9B H 0.2679 0.4789 1.2111 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8168(3) 0.44476(14) 0.9043(3) 0.0374(7) Uani 1 1 d . . . . .
H17A H 0.8328 0.4966 0.9318 0.045 Uiso 1 1 calc R U . . .
H17B H 0.8807 0.4330 0.8361 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3784(3) 0.25700(15) 0.6715(3) 0.0442(7) Uani 1 1 d . . . . .
H2A H 0.4521 0.2272 0.6344 0.066 Uiso 1 1 calc R U . . .
H2B H 0.4081 0.2735 0.7544 0.066 Uiso 1 1 calc R U . . .
H2C H 0.2943 0.2268 0.6780 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6239(3) 0.4298(2) 0.3111(3) 0.0544(9) Uani 1 1 d . . . . .
H19A H 0.6461 0.4413 0.2248 0.082 Uiso 1 1 calc R U . . .
H19B H 0.6093 0.3762 0.3198 0.082 Uiso 1 1 calc R U . . .
H19C H 0.5394 0.4563 0.3343 0.082 Uiso 1 1 calc R U . . .
C29 C 0.6414(3) 0.35562(13) 0.8854(3) 0.0399(7) Uani 1 1 d . . . . .
H14A H 0.6396 0.3284 0.8056 0.048 Uiso 1 1 calc R U . . .
H14B H 0.5501 0.3500 0.9252 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1842(4) 0.6721(2) 0.4435(3) 0.0549(9) Uani 1 1 d . . . . .
H27A H 0.1075 0.7032 0.4716 0.082 Uiso 1 1 calc R U . . .
H27B H 0.2562 0.7037 0.4079 0.082 Uiso 1 1 calc R U . . .
H27C H 0.1500 0.6372 0.3804 0.082 Uiso 1 1 calc R U . . .
C16 C 0.7921(3) 0.62870(18) 1.0373(3) 0.0436(7) Uani 1 1 d . . . . .
H25A H 0.8158 0.6655 1.1012 0.065 Uiso 1 1 calc R U . . .
H25B H 0.7108 0.6003 1.0630 0.065 Uiso 1 1 calc R U . . .
H25C H 0.8705 0.5949 1.0260 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7560(4) 0.3267(2) 0.9694(6) 0.0909(19) Uani 1 1 d . . . . .
H15A H 0.7166 0.3003 1.0414 0.109 Uiso 1 1 calc R U . . .
H15B H 0.8159 0.2918 0.9238 0.109 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y C14 2.377(2) . ?
Y C22 2.411(2) . ?
Y C18 2.448(2) . ?
Y O3 2.4517(15) . ?
Y C13 2.550(2) . ?
Si1 C14 1.837(2) . ?
Si1 C17 1.874(3) . ?
Si1 C15 1.880(2) . ?
Si1 C16 1.882(3) . ?
Si3 C18 1.841(2) . ?
Si3 C21 1.869(3) . ?
Si3 C19 1.883(3) . ?
Si3 C20 1.890(3) . ?
Si2 C22 1.824(3) . ?
Si2 C25 1.873(4) . ?
Si2 C23 1.874(3) . ?
Si2 C24 1.887(3) . ?
O3 C26 1.453(3) . ?
O3 C29 1.453(3) . ?
O2 C7 1.355(2) . ?
O2 C8 1.467(3) . ?
O1 C6 1.358(3) . ?
O1 C4 1.461(3) . ?
N1 C13 1.364(3) . ?
N1 C6 1.378(3) . ?
N1 C5 1.471(3) . ?
N2 C13 1.364(3) . ?
N2 C7 1.375(3) . ?
N2 C9 1.464(3) . ?
C18 H26A 0.9900 . ?
C18 H26B 0.9900 . ?
C5 C2 1.535(3) . ?
C5 C4 1.540(3) . ?
C5 H10 1.0000 . ?
C6 C7 1.341(3) . ?
C14 H22A 0.9900 . ?
C14 H22B 0.9900 . ?
C8 C9 1.549(3) . ?
C8 H5A 0.9900 . ?
C8 H5B 0.9900 . ?
C27 C28 1.455(6) . ?
C27 C26 1.511(4) . ?
C27 H16A 0.9900 . ?
C27 H16B 0.9900 . ?
C3 C2 1.522(4) . ?
C3 H12A 0.9800 . ?
C3 H12B 0.9800 . ?
C3 H12C 0.9800 . ?
C22 H18A 0.9900 . ?
C22 H18B 0.9900 . ?
C2 C1 1.528(3) . ?
C2 H11 1.0000 . ?
C24 H21A 0.9800 . ?
C24 H21B 0.9800 . ?
C24 H21C 0.9800 . ?
C25 H20A 0.9800 . ?
C25 H20B 0.9800 . ?
C25 H20C 0.9800 . ?
C10 C9 1.518(3) . ?
C10 C11 1.525(4) . ?
C10 C12 1.536(3) . ?
C10 H3 1.0000 . ?
C17 H24A 0.9800 . ?
C17 H24B 0.9800 . ?
C17 H24C 0.9800 . ?
C19 H28A 0.9800 . ?
C19 H28B 0.9800 . ?
C19 H28C 0.9800 . ?
C12 H1A 0.9800 . ?
C12 H1B 0.9800 . ?
C12 H1C 0.9800 . ?
C15 H23A 0.9800 . ?
C15 H23B 0.9800 . ?
C15 H23C 0.9800 . ?
C1 H13A 0.9800 . ?
C1 H13B 0.9800 . ?
C1 H13C 0.9800 . ?
C9 H4 1.0000 . ?
C21 H29A 0.9800 . ?
C21 H29B 0.9800 . ?
C21 H29C 0.9800 . ?
C4 H9A 0.9900 . ?
C4 H9B 0.9900 . ?
C26 H17A 0.9900 . ?
C26 H17B 0.9900 . ?
C11 H2A 0.9800 . ?
C11 H2B 0.9800 . ?
C11 H2C 0.9800 . ?
C23 H19A 0.9800 . ?
C23 H19B 0.9800 . ?
C23 H19C 0.9800 . ?
C29 C28 1.511(4) . ?
C29 H14A 0.9900 . ?
C29 H14B 0.9900 . ?
C20 H27A 0.9800 . ?
C20 H27B 0.9800 . ?
C20 H27C 0.9800 . ?
C16 H25A 0.9800 . ?
C16 H25B 0.9800 . ?
C16 H25C 0.9800 . ?
C28 H15A 0.9900 . ?
C28 H15B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Y C22 102.87(8) . . ?
C14 Y C18 104.77(8) . . ?
C22 Y C18 102.93(8) . . ?
C14 Y O3 91.87(7) . . ?
C22 Y O3 81.69(7) . . ?
C18 Y O3 161.03(7) . . ?
C14 Y C13 128.50(7) . . ?
C22 Y C13 122.87(8) . . ?
C18 Y C13 88.00(8) . . ?
O3 Y C13 74.33(6) . . ?
C14 Si1 C17 113.23(13) . . ?
C14 Si1 C15 110.76(11) . . ?
C17 Si1 C15 107.75(12) . . ?
C14 Si1 C16 113.75(13) . . ?
C17 Si1 C16 104.62(16) . . ?
C15 Si1 C16 106.23(13) . . ?
C18 Si3 C21 110.65(12) . . ?
C18 Si3 C19 111.63(12) . . ?
C21 Si3 C19 106.98(14) . . ?
C18 Si3 C20 115.55(14) . . ?
C21 Si3 C20 105.64(16) . . ?
C19 Si3 C20 105.86(14) . . ?
C22 Si2 C25 110.38(14) . . ?
C22 Si2 C23 109.60(15) . . ?
C25 Si2 C23 108.05(17) . . ?
C22 Si2 C24 114.52(14) . . ?
C25 Si2 C24 106.01(19) . . ?
C23 Si2 C24 108.04(15) . . ?
C26 O3 C29 107.14(17) . . ?
C26 O3 Y 120.24(15) . . ?
C29 O3 Y 124.08(15) . . ?
C7 O2 C8 105.23(18) . . ?
C6 O1 C4 104.66(18) . . ?
C13 N1 C6 114.15(17) . . ?
C13 N1 C5 136.23(18) . . ?
C6 N1 C5 109.58(18) . . ?
C13 N2 C7 114.18(17) . . ?
C13 N2 C9 134.93(19) . . ?
C7 N2 C9 110.88(17) . . ?
Si3 C18 Y 124.22(12) . . ?
Si3 C18 H26A 106.3 . . ?
Y C18 H26A 106.3 . . ?
Si3 C18 H26B 106.3 . . ?
Y C18 H26B 106.3 . . ?
H26A C18 H26B 106.4 . . ?
N2 C13 N1 100.07(18) . . ?
N2 C13 Y 128.35(15) . . ?
N1 C13 Y 131.43(14) . . ?
N1 C5 C2 112.30(17) . . ?
N1 C5 C4 99.66(16) . . ?
C2 C5 C4 115.59(19) . . ?
N1 C5 H10 109.6 . . ?
C2 C5 H10 109.6 . . ?
C4 C5 H10 109.6 . . ?
C7 C6 O1 141.1(2) . . ?
C7 C6 N1 105.7(2) . . ?
O1 C6 N1 113.22(18) . . ?
Si1 C14 Y 145.19(13) . . ?
Si1 C14 H22A 100.6 . . ?
Y C14 H22A 100.6 . . ?
Si1 C14 H22B 100.6 . . ?
Y C14 H22B 100.6 . . ?
H22A C14 H22B 104.3 . . ?
O2 C8 C9 107.98(17) . . ?
O2 C8 H5A 110.1 . . ?
C9 C8 H5A 110.1 . . ?
O2 C8 H5B 110.1 . . ?
C9 C8 H5B 110.1 . . ?
H5A C8 H5B 108.4 . . ?
C6 C7 O2 140.6(2) . . ?
C6 C7 N2 105.92(18) . . ?
O2 C7 N2 113.51(19) . . ?
C28 C27 C26 102.6(3) . . ?
C28 C27 H16A 111.2 . . ?
C26 C27 H16A 111.2 . . ?
C28 C27 H16B 111.2 . . ?
C26 C27 H16B 111.2 . . ?
H16A C27 H16B 109.2 . . ?
C2 C3 H12A 109.5 . . ?
C2 C3 H12B 109.5 . . ?
H12A C3 H12B 109.5 . . ?
C2 C3 H12C 109.5 . . ?
H12A C3 H12C 109.5 . . ?
H12B C3 H12C 109.5 . . ?
Si2 C22 Y 123.98(11) . . ?
Si2 C22 H18A 106.3 . . ?
Y C22 H18A 106.3 . . ?
Si2 C22 H18B 106.3 . . ?
Y C22 H18B 106.3 . . ?
H18A C22 H18B 106.4 . . ?
C3 C2 C1 110.9(2) . . ?
C3 C2 C5 112.9(2) . . ?
C1 C2 C5 109.70(19) . . ?
C3 C2 H11 107.7 . . ?
C1 C2 H11 107.7 . . ?
C5 C2 H11 107.7 . . ?
Si2 C24 H21A 109.5 . . ?
Si2 C24 H21B 109.5 . . ?
H21A C24 H21B 109.5 . . ?
Si2 C24 H21C 109.5 . . ?
H21A C24 H21C 109.5 . . ?
H21B C24 H21C 109.5 . . ?
Si2 C25 H20A 109.5 . . ?
Si2 C25 H20B 109.5 . . ?
H20A C25 H20B 109.5 . . ?
Si2 C25 H20C 109.5 . . ?
H20A C25 H20C 109.5 . . ?
H20B C25 H20C 109.5 . . ?
C9 C10 C11 112.9(2) . . ?
C9 C10 C12 109.8(2) . . ?
C11 C10 C12 111.2(2) . . ?
C9 C10 H3 107.6 . . ?
C11 C10 H3 107.6 . . ?
C12 C10 H3 107.6 . . ?
Si1 C17 H24A 109.5 . . ?
Si1 C17 H24B 109.5 . . ?
H24A C17 H24B 109.5 . . ?
Si1 C17 H24C 109.5 . . ?
H24A C17 H24C 109.5 . . ?
H24B C17 H24C 109.5 . . ?
Si3 C19 H28A 109.5 . . ?
Si3 C19 H28B 109.5 . . ?
H28A C19 H28B 109.5 . . ?
Si3 C19 H28C 109.5 . . ?
H28A C19 H28C 109.5 . . ?
H28B C19 H28C 109.5 . . ?
C10 C12 H1A 109.5 . . ?
C10 C12 H1B 109.5 . . ?
H1A C12 H1B 109.5 . . ?
C10 C12 H1C 109.5 . . ?
H1A C12 H1C 109.5 . . ?
H1B C12 H1C 109.5 . . ?
Si1 C15 H23A 109.5 . . ?
Si1 C15 H23B 109.5 . . ?
H23A C15 H23B 109.5 . . ?
Si1 C15 H23C 109.5 . . ?
H23A C15 H23C 109.5 . . ?
H23B C15 H23C 109.5 . . ?
C2 C1 H13A 109.5 . . ?
C2 C1 H13B 109.5 . . ?
H13A C1 H13B 109.5 . . ?
C2 C1 H13C 109.5 . . ?
H13A C1 H13C 109.5 . . ?
H13B C1 H13C 109.5 . . ?
N2 C9 C10 113.23(17) . . ?
N2 C9 C8 99.99(19) . . ?
C10 C9 C8 116.1(2) . . ?
N2 C9 H4 109.0 . . ?
C10 C9 H4 109.0 . . ?
C8 C9 H4 109.0 . . ?
Si3 C21 H29A 109.5 . . ?
Si3 C21 H29B 109.5 . . ?
H29A C21 H29B 109.5 . . ?
Si3 C21 H29C 109.5 . . ?
H29A C21 H29C 109.5 . . ?
H29B C21 H29C 109.5 . . ?
O1 C4 C5 106.86(17) . . ?
O1 C4 H9A 110.3 . . ?
C5 C4 H9A 110.3 . . ?
O1 C4 H9B 110.3 . . ?
C5 C4 H9B 110.3 . . ?
H9A C4 H9B 108.6 . . ?
O3 C26 C27 103.4(2) . . ?
O3 C26 H17A 111.1 . . ?
C27 C26 H17A 111.1 . . ?
O3 C26 H17B 111.1 . . ?
C27 C26 H17B 111.1 . . ?
H17A C26 H17B 109.0 . . ?
C10 C11 H2A 109.5 . . ?
C10 C11 H2B 109.5 . . ?
H2A C11 H2B 109.5 . . ?
C10 C11 H2C 109.5 . . ?
H2A C11 H2C 109.5 . . ?
H2B C11 H2C 109.5 . . ?
Si2 C23 H19A 109.5 . . ?
Si2 C23 H19B 109.5 . . ?
H19A C23 H19B 109.5 . . ?
Si2 C23 H19C 109.5 . . ?
H19A C23 H19C 109.5 . . ?
H19B C23 H19C 109.5 . . ?
O3 C29 C28 105.4(2) . . ?
O3 C29 H14A 110.7 . . ?
C28 C29 H14A 110.7 . . ?
O3 C29 H14B 110.7 . . ?
C28 C29 H14B 110.7 . . ?
H14A C29 H14B 108.8 . . ?
Si3 C20 H27A 109.5 . . ?
Si3 C20 H27B 109.5 . . ?
H27A C20 H27B 109.5 . . ?
Si3 C20 H27C 109.5 . . ?
H27A C20 H27C 109.5 . . ?
H27B C20 H27C 109.5 . . ?
Si1 C16 H25A 109.5 . . ?
Si1 C16 H25B 109.5 . . ?
H25A C16 H25B 109.5 . . ?
Si1 C16 H25C 109.5 . . ?
H25A C16 H25C 109.5 . . ?
H25B C16 H25C 109.5 . . ?
C27 C28 C29 106.8(3) . . ?
C27 C28 H15A 110.4 . . ?
C29 C28 H15A 110.4 . . ?
C27 C28 H15B 110.4 . . ?
C29 C28 H15B 110.4 . . ?
H15A C28 H15B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 Si3 C18 Y 40.63(19) . . . . ?
C19 Si3 C18 Y -78.39(17) . . . . ?
C20 Si3 C18 Y 160.59(17) . . . . ?
C7 N2 C13 N1 0.1(2) . . . . ?
C9 N2 C13 N1 179.5(2) . . . . ?
C7 N2 C13 Y 175.98(14) . . . . ?
C9 N2 C13 Y -4.6(3) . . . . ?
C6 N1 C13 N2 -0.5(2) . . . . ?
C5 N1 C13 N2 -178.0(2) . . . . ?
C6 N1 C13 Y -176.25(15) . . . . ?
C5 N1 C13 Y 6.3(3) . . . . ?
C13 N1 C5 C2 69.5(3) . . . . ?
C6 N1 C5 C2 -108.0(2) . . . . ?
C13 N1 C5 C4 -167.5(2) . . . . ?
C6 N1 C5 C4 14.9(2) . . . . ?
C4 O1 C6 C7 165.6(3) . . . . ?
C4 O1 C6 N1 -14.6(3) . . . . ?
C13 N1 C6 C7 0.8(3) . . . . ?
C5 N1 C6 C7 178.93(18) . . . . ?
C13 N1 C6 O1 -179.04(19) . . . . ?
C5 N1 C6 O1 -0.9(2) . . . . ?
C17 Si1 C14 Y 164.9(2) . . . . ?
C15 Si1 C14 Y -73.9(2) . . . . ?
C16 Si1 C14 Y 45.6(3) . . . . ?
C7 O2 C8 C9 15.6(3) . . . . ?
O1 C6 C7 O2 -2.2(6) . . . . ?
N1 C6 C7 O2 178.0(3) . . . . ?
O1 C6 C7 N2 179.1(3) . . . . ?
N1 C6 C7 N2 -0.7(2) . . . . ?
C8 O2 C7 C6 170.3(3) . . . . ?
C8 O2 C7 N2 -11.1(3) . . . . ?
C13 N2 C7 C6 0.4(3) . . . . ?
C9 N2 C7 C6 -179.15(18) . . . . ?
C13 N2 C7 O2 -178.68(17) . . . . ?
C9 N2 C7 O2 1.8(3) . . . . ?
C25 Si2 C22 Y 42.80(19) . . . . ?
C23 Si2 C22 Y -76.10(19) . . . . ?
C24 Si2 C22 Y 162.32(17) . . . . ?
N1 C5 C2 C3 59.3(3) . . . . ?
C4 C5 C2 C3 -54.1(3) . . . . ?
N1 C5 C2 C1 -176.45(19) . . . . ?
C4 C5 C2 C1 70.1(3) . . . . ?
C13 N2 C9 C10 64.1(3) . . . . ?
C7 N2 C9 C10 -116.5(2) . . . . ?
C13 N2 C9 C8 -171.7(2) . . . . ?
C7 N2 C9 C8 7.7(2) . . . . ?
C11 C10 C9 N2 60.5(3) . . . . ?
C12 C10 C9 N2 -174.9(2) . . . . ?
C11 C10 C9 C8 -54.4(3) . . . . ?
C12 C10 C9 C8 70.3(3) . . . . ?
O2 C8 C9 N2 -14.0(2) . . . . ?
O2 C8 C9 C10 108.1(2) . . . . ?
C6 O1 C4 C5 23.8(2) . . . . ?
N1 C5 C4 O1 -23.3(2) . . . . ?
C2 C5 C4 O1 97.3(2) . . . . ?
C29 O3 C26 C27 -33.6(3) . . . . ?
Y O3 C26 C27 177.24(18) . . . . ?
C28 C27 C26 O3 38.4(4) . . . . ?
C26 O3 C29 C28 15.7(4) . . . . ?
Y O3 C29 C28 163.3(3) . . . . ?
C26 C27 C28 C29 -29.0(5) . . . . ?
O3 C29 C28 C27 9.1(5) . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.032

####################################################################### 
# 
# 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_Lu
_database_code_depnum_ccdc_archive 'CCDC 1840363'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H61 Lu N2 O3 Si3'
_chemical_formula_weight         745.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5928(12)
_cell_length_b                   17.955(2)
_cell_length_c                   10.7752(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.409(7)
_cell_angle_gamma                90
_cell_volume                     1855.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.784
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13468
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.630
_diffrn_reflns_theta_max         26.059
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.880
_reflns_number_total             6429
_reflns_number_gt                6401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_max     0.777
_reflns_Friedel_fraction_full    0.784

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker D8 QUEST'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+0.9438P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.008(12)
_chemical_absolute_configuration S
_refine_ls_number_reflns         6429
_refine_ls_number_parameters     343
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu Lu 0.42874(2) 0.50457(3) 0.29892(2) 0.01382(14) Uani 1 1 d . U . . .
Si2 Si 0.2299(3) 0.45607(18) 0.5826(2) 0.0257(6) Uani 1 1 d . U . . .
Si1 Si 0.7380(2) 0.61381(14) 0.4162(2) 0.0237(5) Uani 1 1 d . U . . .
Si3 Si 0.2502(2) 0.67176(13) 0.1135(2) 0.0212(4) Uani 1 1 d . U . . .
C13 C 0.6284(8) 0.4463(5) 0.1911(7) 0.0154(15) Uani 1 1 d . U . . .
O3 O 0.3261(6) 0.4297(3) 0.1349(5) 0.0205(11) Uani 1 1 d . U . . .
C2 C 0.6472(9) 0.3193(5) 0.4099(7) 0.0230(16) Uani 1 1 d . U . . .
H2 H 0.5595 0.3493 0.4132 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6185(8) 0.4864(4) -0.0449(6) 0.0165(16) Uani 1 1 d . U . . .
H9 H 0.5159 0.4787 -0.0559 0.020 Uiso 1 1 calc R U . . .
N2 N 0.6662(7) 0.4479(4) 0.0685(6) 0.0169(13) Uani 1 1 d . U . . .
C21 C 0.0658(12) 0.4081(9) 0.6382(10) 0.048(3) Uani 1 1 d . U . . .
H21A H 0.0488 0.4215 0.7249 0.073 Uiso 1 1 calc R U . . .
H21B H -0.0136 0.4239 0.5868 0.073 Uiso 1 1 calc R U . . .
H21C H 0.0773 0.3540 0.6316 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2720(10) 0.4347(5) 0.4202(8) 0.0234(18) Uani 1 1 d . U . . .
H18A H 0.1822 0.4344 0.3742 0.028 Uiso 1 1 calc R U . . .
H18B H 0.3066 0.3827 0.4194 0.028 Uiso 1 1 calc R U . . .
O2 O 0.8185(7) 0.4075(4) -0.0797(6) 0.0265(14) Uani 1 1 d . U . . .
C26 C 0.3559(11) 0.3513(6) 0.1161(10) 0.037(2) Uani 1 1 d . U . . .
H26A H 0.3535 0.3240 0.1958 0.044 Uiso 1 1 calc R U . . .
H26B H 0.4489 0.3447 0.0783 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6499(10) 0.5693(5) -0.0421(8) 0.0229(18) Uani 1 1 d . U . . .
H10 H 0.6017 0.5910 0.0315 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7622(8) 0.3691(4) 0.3606(7) 0.0167(14) Uani 1 1 d . U . . .
H5 H 0.7776 0.4110 0.4203 0.020 Uiso 1 1 calc R U . . .
C28 C 0.1617(12) 0.3917(9) -0.0117(10) 0.048(3) Uani 1 1 d . U . . .
H28A H 0.0619 0.3802 -0.0263 0.057 Uiso 1 1 calc R U . . .
H28B H 0.2016 0.4138 -0.0878 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7811(8) 0.4053(5) 0.0431(7) 0.0212(16) Uani 1 1 d . U . . .
C6 C 0.8207(9) 0.3732(5) 0.1502(7) 0.0205(15) Uani 1 1 d . U . . .
O1 O 0.9160(7) 0.3256(4) 0.1970(5) 0.0266(13) Uani 1 1 d . U . . .
N1 N 0.7276(7) 0.4005(4) 0.2367(5) 0.0177(12) Uani 1 1 d . U . . .
C23 C 0.3972(9) 0.7386(5) 0.0802(9) 0.0298(18) Uani 1 1 d . U . . .
H23A H 0.3699 0.7718 0.0120 0.045 Uiso 1 1 calc R U . . .
H23B H 0.4175 0.7683 0.1545 0.045 Uiso 1 1 calc R U . . .
H23C H 0.4805 0.7105 0.0567 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5895(9) 0.5530(5) 0.4503(7) 0.0248(16) Uani 1 1 d . U . . .
H14A H 0.5324 0.5800 0.5118 0.030 Uiso 1 1 calc R U . . .
H14B H 0.6287 0.5092 0.4941 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3793(12) 0.4280(8) 0.6856(9) 0.047(3) Uani 1 1 d . U . . .
H19A H 0.3567 0.4395 0.7721 0.070 Uiso 1 1 calc R U . . .
H19B H 0.3961 0.3745 0.6770 0.070 Uiso 1 1 calc R U . . .
H19C H 0.4631 0.4555 0.6615 0.070 Uiso 1 1 calc R U . . .
C4 C 0.9032(11) 0.3323(6) 0.3329(9) 0.030(2) Uani 1 1 d . U . . .
H4A H 0.9802 0.3631 0.3667 0.036 Uiso 1 1 calc R U . . .
H4B H 0.9079 0.2825 0.3719 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2988(9) 0.6091(5) 0.2409(7) 0.0251(16) Uani 1 1 d . U . . .
H22A H 0.2054 0.5944 0.2707 0.030 Uiso 1 1 calc R U . . .
H22B H 0.3323 0.6456 0.3032 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2004(15) 0.5599(10) 0.6047(12) 0.048(4) Uani 1 1 d . U . . .
H20A H 0.1782 0.5699 0.6918 0.071 Uiso 1 1 calc R U . . .
H20B H 0.2850 0.5872 0.5820 0.071 Uiso 1 1 calc R U . . .
H20C H 0.1227 0.5762 0.5518 0.071 Uiso 1 1 calc R U . . .
C11 C 0.8056(12) 0.5858(6) -0.0284(10) 0.038(2) Uani 1 1 d . U . . .
H11A H 0.8203 0.6398 -0.0271 0.057 Uiso 1 1 calc R U . . .
H11B H 0.8406 0.5640 0.0492 0.057 Uiso 1 1 calc R U . . .
H11C H 0.8558 0.5641 -0.0987 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5924(11) 0.6076(6) -0.1580(8) 0.034(2) Uani 1 1 d . U . . .
H12A H 0.6137 0.6609 -0.1544 0.052 Uiso 1 1 calc R U . . .
H12B H 0.6354 0.5858 -0.2319 0.052 Uiso 1 1 calc R U . . .
H12C H 0.4911 0.6006 -0.1623 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6877(10) 0.6862(6) 0.3000(10) 0.037(2) Uani 1 1 d . U . . .
H17A H 0.7682 0.7181 0.2829 0.056 Uiso 1 1 calc R U . . .
H17B H 0.6570 0.6619 0.2230 0.056 Uiso 1 1 calc R U . . .
H17C H 0.6116 0.7165 0.3330 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1815(10) 0.4422(6) 0.0989(9) 0.0325(19) Uani 1 1 d . U . . .
H29A H 0.1655 0.4950 0.0761 0.039 Uiso 1 1 calc R U . . .
H29B H 0.1175 0.4285 0.1669 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2415(16) 0.3237(10) 0.0288(18) 0.070(4) Uani 1 1 d . U . . .
H27A H 0.2825 0.2982 -0.0438 0.084 Uiso 1 1 calc R U . . .
H27B H 0.1794 0.2883 0.0722 0.084 Uiso 1 1 calc R U . . .
C16 C 0.8875(9) 0.5591(5) 0.3502(9) 0.0313(18) Uani 1 1 d . U . . .
H16A H 0.9653 0.5927 0.3328 0.047 Uiso 1 1 calc R U . . .
H16B H 0.9175 0.5213 0.4103 0.047 Uiso 1 1 calc R U . . .
H16C H 0.8575 0.5347 0.2732 0.047 Uiso 1 1 calc R U . . .
C24 C 0.0928(11) 0.7293(6) 0.1467(11) 0.040(2) Uani 1 1 d . U . . .
H24A H 0.0724 0.7615 0.0754 0.060 Uiso 1 1 calc R U . . .
H24B H 0.0130 0.6966 0.1620 0.060 Uiso 1 1 calc R U . . .
H24C H 0.1104 0.7602 0.2202 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6969(10) 0.4404(5) -0.1419(7) 0.0253(17) Uani 1 1 d . U . . .
H8A H 0.6357 0.4008 -0.1757 0.030 Uiso 1 1 calc R U . . .
H8B H 0.7269 0.4727 -0.2112 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2075(13) 0.6249(7) -0.0356(9) 0.042(3) Uani 1 1 d . U . . .
H25A H 0.1829 0.6624 -0.0981 0.063 Uiso 1 1 calc R U . . .
H25B H 0.2886 0.5964 -0.0637 0.063 Uiso 1 1 calc R U . . .
H25C H 0.1286 0.5910 -0.0237 0.063 Uiso 1 1 calc R U . . .
C1 C 0.6853(13) 0.2957(7) 0.5429(8) 0.041(2) Uani 1 1 d . U . . .
H1A H 0.6118 0.2635 0.5758 0.061 Uiso 1 1 calc R U . . .
H1B H 0.7738 0.2685 0.5425 0.061 Uiso 1 1 calc R U . . .
H1C H 0.6945 0.3400 0.5954 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6200(13) 0.2516(6) 0.3282(10) 0.041(2) Uani 1 1 d . U . . .
H3A H 0.5452 0.2216 0.3642 0.062 Uiso 1 1 calc R U . . .
H3B H 0.5923 0.2681 0.2449 0.062 Uiso 1 1 calc R U . . .
H3C H 0.7051 0.2216 0.3229 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8136(13) 0.6665(8) 0.5530(11) 0.051(3) Uani 1 1 d . U . . .
H15A H 0.8919 0.6972 0.5252 0.076 Uiso 1 1 calc R U . . .
H15B H 0.7417 0.6986 0.5888 0.076 Uiso 1 1 calc R U . . .
H15C H 0.8465 0.6311 0.6159 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu C22 2.336(8) . ?
Lu C18 2.360(8) . ?
Lu C14 2.400(8) . ?
Lu O3 2.424(5) . ?
Lu C13 2.479(8) . ?
Si2 C18 1.840(9) . ?
Si2 C19 1.875(11) . ?
Si2 C21 1.896(11) . ?
Si2 C20 1.902(17) . ?
Si1 C14 1.835(9) . ?
Si1 C17 1.865(10) . ?
Si1 C16 1.882(10) . ?
Si1 C15 1.892(11) . ?
Si3 C22 1.833(8) . ?
Si3 C25 1.857(10) . ?
Si3 C24 1.867(10) . ?
Si3 C23 1.889(9) . ?
C13 N1 1.348(10) . ?
C13 N2 1.373(10) . ?
O3 C26 1.450(11) . ?
O3 C29 1.455(10) . ?
C2 C5 1.519(11) . ?
C2 C3 1.522(13) . ?
C2 C1 1.537(11) . ?
C2 H2 1.0000 . ?
C9 N2 1.474(9) . ?
C9 C10 1.520(13) . ?
C9 C8 1.532(10) . ?
C9 H9 1.0000 . ?
N2 C7 1.370(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O2 C7 1.374(9) . ?
O2 C8 1.466(10) . ?
C26 C27 1.523(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C10 C12 1.526(11) . ?
C10 C11 1.529(14) . ?
C10 H10 1.0000 . ?
C5 N1 1.485(9) . ?
C5 C4 1.536(12) . ?
C5 H5 1.0000 . ?
C28 C27 1.50(2) . ?
C28 C29 1.510(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C7 C6 1.343(11) . ?
C6 O1 1.347(10) . ?
C6 N1 1.386(9) . ?
O1 C4 1.475(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Lu C18 103.6(3) . . ?
C22 Lu C14 103.3(3) . . ?
C18 Lu C14 103.0(3) . . ?
C22 Lu O3 92.1(3) . . ?
C18 Lu O3 81.5(3) . . ?
C14 Lu O3 162.2(3) . . ?
C22 Lu C13 128.8(3) . . ?
C18 Lu C13 122.2(3) . . ?
C14 Lu C13 88.7(3) . . ?
O3 Lu C13 74.7(2) . . ?
C18 Si2 C19 109.6(5) . . ?
C18 Si2 C21 113.2(5) . . ?
C19 Si2 C21 108.9(5) . . ?
C18 Si2 C20 111.0(5) . . ?
C19 Si2 C20 107.6(6) . . ?
C21 Si2 C20 106.3(7) . . ?
C14 Si1 C17 110.6(4) . . ?
C14 Si1 C16 111.1(4) . . ?
C17 Si1 C16 107.7(5) . . ?
C14 Si1 C15 115.8(5) . . ?
C17 Si1 C15 105.7(6) . . ?
C16 Si1 C15 105.5(5) . . ?
C22 Si3 C25 115.0(5) . . ?
C22 Si3 C24 113.5(4) . . ?
C25 Si3 C24 104.1(6) . . ?
C22 Si3 C23 110.3(4) . . ?
C25 Si3 C23 106.5(5) . . ?
C24 Si3 C23 106.9(4) . . ?
N1 C13 N2 99.9(6) . . ?
N1 C13 Lu 129.2(5) . . ?
N2 C13 Lu 130.8(5) . . ?
C26 O3 C29 107.6(7) . . ?
C26 O3 Lu 124.1(5) . . ?
C29 O3 Lu 119.3(5) . . ?
C5 C2 C3 113.0(7) . . ?
C5 C2 C1 108.7(7) . . ?
C3 C2 C1 111.0(8) . . ?
C5 C2 H2 108.0 . . ?
C3 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
N2 C9 C10 112.5(6) . . ?
N2 C9 C8 99.3(6) . . ?
C10 C9 C8 116.3(7) . . ?
N2 C9 H9 109.4 . . ?
C10 C9 H9 109.4 . . ?
C8 C9 H9 109.4 . . ?
C7 N2 C13 113.5(6) . . ?
C7 N2 C9 110.0(6) . . ?
C13 N2 C9 136.5(7) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C18 Lu 124.1(5) . . ?
Si2 C18 H18A 106.3 . . ?
Lu C18 H18A 106.3 . . ?
Si2 C18 H18B 106.3 . . ?
Lu C18 H18B 106.3 . . ?
H18A C18 H18B 106.4 . . ?
C7 O2 C8 103.8(6) . . ?
O3 C26 C27 105.1(10) . . ?
O3 C26 H26A 110.7 . . ?
C27 C26 H26A 110.7 . . ?
O3 C26 H26B 110.7 . . ?
C27 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C9 C10 C12 110.8(8) . . ?
C9 C10 C11 112.6(8) . . ?
C12 C10 C11 109.8(8) . . ?
C9 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
N1 C5 C2 112.3(6) . . ?
N1 C5 C4 100.4(6) . . ?
C2 C5 C4 117.2(7) . . ?
N1 C5 H5 108.8 . . ?
C2 C5 H5 108.8 . . ?
C4 C5 H5 108.8 . . ?
C27 C28 C29 101.4(10) . . ?
C27 C28 H28A 111.5 . . ?
C29 C28 H28A 111.5 . . ?
C27 C28 H28B 111.5 . . ?
C29 C28 H28B 111.5 . . ?
H28A C28 H28B 109.3 . . ?
C6 C7 N2 107.0(7) . . ?
C6 C7 O2 139.9(8) . . ?
N2 C7 O2 113.1(7) . . ?
C7 C6 O1 141.4(7) . . ?
C7 C6 N1 104.2(7) . . ?
O1 C6 N1 114.3(6) . . ?
C6 O1 C4 105.0(6) . . ?
C13 N1 C6 115.3(6) . . ?
C13 N1 C5 135.4(6) . . ?
C6 N1 C5 109.2(6) . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C14 Lu 125.1(4) . . ?
Si1 C14 H14A 106.0 . . ?
Lu C14 H14A 106.0 . . ?
Si1 C14 H14B 106.0 . . ?
Lu C14 H14B 106.0 . . ?
H14A C14 H14B 106.3 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C4 C5 108.0(6) . . ?
O1 C4 H4A 110.1 . . ?
C5 C4 H4A 110.1 . . ?
O1 C4 H4B 110.1 . . ?
C5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
Si3 C22 Lu 145.7(4) . . ?
Si3 C22 H22A 100.4 . . ?
Lu C22 H22A 100.4 . . ?
Si3 C22 H22B 100.4 . . ?
Lu C22 H22B 100.4 . . ?
H22A C22 H22B 104.3 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C29 C28 103.4(8) . . ?
O3 C29 H29A 111.1 . . ?
C28 C29 H29A 111.1 . . ?
O3 C29 H29B 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.0 . . ?
C28 C27 C26 106.1(11) . . ?
C28 C27 H27A 110.5 . . ?
C26 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C8 C9 107.4(6) . . ?
O2 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
O2 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C13 N2 C7 0.1(8) . . . . ?
Lu C13 N2 C7 -177.0(6) . . . . ?
N1 C13 N2 C9 -176.8(8) . . . . ?
Lu C13 N2 C9 6.1(13) . . . . ?
C10 C9 N2 C7 -107.4(8) . . . . ?
C8 C9 N2 C7 16.2(8) . . . . ?
C10 C9 N2 C13 69.5(11) . . . . ?
C8 C9 N2 C13 -166.8(9) . . . . ?
C19 Si2 C18 Lu -74.8(7) . . . . ?
C21 Si2 C18 Lu 163.4(6) . . . . ?
C20 Si2 C18 Lu 44.0(8) . . . . ?
C29 O3 C26 C27 18.4(12) . . . . ?
Lu O3 C26 C27 164.9(9) . . . . ?
N2 C9 C10 C12 -177.1(7) . . . . ?
C8 C9 C10 C12 69.3(9) . . . . ?
N2 C9 C10 C11 59.4(9) . . . . ?
C8 C9 C10 C11 -54.1(9) . . . . ?
C3 C2 C5 N1 61.9(9) . . . . ?
C1 C2 C5 N1 -174.5(7) . . . . ?
C3 C2 C5 C4 -53.5(10) . . . . ?
C1 C2 C5 C4 70.1(10) . . . . ?
C13 N2 C7 C6 1.1(10) . . . . ?
C9 N2 C7 C6 178.8(7) . . . . ?
C13 N2 C7 O2 -179.8(7) . . . . ?
C9 N2 C7 O2 -2.0(10) . . . . ?
C8 O2 C7 C6 164.7(12) . . . . ?
C8 O2 C7 N2 -14.1(10) . . . . ?
N2 C7 C6 O1 178.0(11) . . . . ?
O2 C7 C6 O1 -1(2) . . . . ?
N2 C7 C6 N1 -1.7(9) . . . . ?
O2 C7 C6 N1 179.5(11) . . . . ?
C7 C6 O1 C4 168.7(12) . . . . ?
N1 C6 O1 C4 -11.7(10) . . . . ?
N2 C13 N1 C6 -1.3(9) . . . . ?
Lu C13 N1 C6 175.9(6) . . . . ?
N2 C13 N1 C5 -179.4(8) . . . . ?
Lu C13 N1 C5 -2.2(13) . . . . ?
C7 C6 N1 C13 2.0(10) . . . . ?
O1 C6 N1 C13 -177.8(7) . . . . ?
C7 C6 N1 C5 -179.4(7) . . . . ?
O1 C6 N1 C5 0.8(10) . . . . ?
C2 C5 N1 C13 62.8(12) . . . . ?
C4 C5 N1 C13 -171.9(9) . . . . ?
C2 C5 N1 C6 -115.4(7) . . . . ?
C4 C5 N1 C6 9.9(9) . . . . ?
C17 Si1 C14 Lu 42.0(7) . . . . ?
C16 Si1 C14 Lu -77.5(6) . . . . ?
C15 Si1 C14 Lu 162.2(6) . . . . ?
C6 O1 C4 C5 17.7(10) . . . . ?
N1 C5 C4 O1 -16.6(9) . . . . ?
C2 C5 C4 O1 105.3(8) . . . . ?
C25 Si3 C22 Lu 43.8(10) . . . . ?
C24 Si3 C22 Lu 163.5(8) . . . . ?
C23 Si3 C22 Lu -76.6(9) . . . . ?
C26 O3 C29 C28 -37.1(10) . . . . ?
Lu O3 C29 C28 174.5(6) . . . . ?
C27 C28 C29 O3 40.0(12) . . . . ?
C29 C28 C27 C26 -28.9(15) . . . . ?
O3 C26 C27 C28 7.4(15) . . . . ?
C7 O2 C8 C9 24.2(9) . . . . ?
N2 C9 C8 O2 -24.4(8) . . . . ?
C10 C9 C8 O2 96.5(8) . . . . ?

_refine_diff_density_max         1.771
_refine_diff_density_min         -2.496
_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_Sc
_database_code_depnum_ccdc_archive 'CCDC 1840364'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H53 N2 O2 Sc Si3'
_chemical_formula_weight         542.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.604(3)
_cell_length_b                   9.977(2)
_cell_length_c                   13.129(3)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 92.97(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     1648.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      26.04

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.354
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12742
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         26.001
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             6139
_reflns_number_gt                5992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_max     0.905
_reflns_Friedel_fraction_full    0.912

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker D8 QUEST'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.1322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2643 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_chemical_absolute_configuration S
_refine_ls_number_reflns         6139
_refine_ls_number_parameters     298
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc 0.26799(2) 0.67089(3) 0.28884(2) 0.01838(8) Uani 1 1 d . . . . .
Si2 Si 0.34586(3) 0.69957(5) 0.55630(3) 0.02287(10) Uani 1 1 d . . . . .
Si3 Si -0.00692(3) 0.72803(5) 0.31337(3) 0.02297(11) Uani 1 1 d . . . . .
Si1 Si 0.52944(3) 0.68601(5) 0.20293(3) 0.02745(11) Uani 1 1 d . . . . .
O1 O 0.20052(10) 0.16848(14) 0.08604(9) 0.0308(3) Uani 1 1 d . . . . .
O2 O 0.09210(11) 0.42086(15) -0.06438(10) 0.0361(3) Uani 1 1 d . . . . .
N2 N 0.16361(10) 0.51880(14) 0.08039(10) 0.0209(3) Uani 1 1 d . . . . .
N1 N 0.23294(10) 0.36522(14) 0.17091(10) 0.0194(3) Uani 1 1 d . . . . .
C18 C 0.31221(14) 0.59337(18) 0.44367(13) 0.0249(4) Uani 1 1 d . . . . .
H18A H 0.2527 0.5353 0.4627 0.030 Uiso 1 1 calc R U . . .
H18B H 0.3739 0.5335 0.4360 0.030 Uiso 1 1 calc R U . . .
C13 C 0.21889(12) 0.50036(16) 0.17207(12) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.14533(13) 0.40191(18) 0.02707(12) 0.0245(3) Uani 1 1 d . . . . .
C6 C 0.18906(13) 0.30295(17) 0.08470(13) 0.0233(3) Uani 1 1 d . . . . .
C14 C 0.12290(13) 0.79871(17) 0.28065(14) 0.0245(3) Uani 1 1 d . . . . .
H14A H 0.1373 0.8767 0.3259 0.029 Uiso 1 1 calc R U . . .
H14B H 0.1144 0.8338 0.2102 0.029 Uiso 1 1 calc R U . . .
C22 C 0.40530(13) 0.77758(19) 0.22606(14) 0.0260(4) Uani 1 1 d . . . . .
H22A H 0.3800 0.8182 0.1604 0.031 Uiso 1 1 calc R U . . .
H22B H 0.4242 0.8524 0.2731 0.031 Uiso 1 1 calc R U . . .
C9 C 0.12568(13) 0.63493(18) 0.02014(12) 0.0253(4) Uani 1 1 d . . . . .
H9 H 0.0766 0.6895 0.0609 0.030 Uiso 1 1 calc R U . . .
C3 C 0.20559(13) 0.24917(18) 0.33565(12) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.2041 0.3382 0.3706 0.029 Uiso 1 1 calc R U . . .
C5 C 0.27490(13) 0.26375(17) 0.24347(13) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.3489 0.2883 0.2675 0.027 Uiso 1 1 calc R U . . .
C2 C 0.09092(13) 0.2113(2) 0.30459(14) 0.0325(4) Uani 1 1 d . . . . .
H2A H 0.0608 0.2778 0.2564 0.049 Uiso 1 1 calc R U . . .
H2B H 0.0896 0.1227 0.2722 0.049 Uiso 1 1 calc R U . . .
H2C H 0.0488 0.2089 0.3653 0.049 Uiso 1 1 calc R U . . .
C4 C 0.27794(15) 0.14190(19) 0.17139(15) 0.0324(4) Uani 1 1 d . . . . .
H4A H 0.3500 0.1307 0.1460 0.039 Uiso 1 1 calc R U . . .
H4B H 0.2588 0.0591 0.2077 0.039 Uiso 1 1 calc R U . . .
C10 C 0.21604(14) 0.72306(19) -0.01384(13) 0.0296(4) Uani 1 1 d . . . . .
H10 H 0.2559 0.7558 0.0492 0.036 Uiso 1 1 calc R U . . .
C16 C -0.07339(14) 0.6298(2) 0.20614(14) 0.0301(4) Uani 1 1 d . . . . .
H16A H -0.1414 0.5950 0.2276 0.045 Uiso 1 1 calc R U . . .
H16B H -0.0858 0.6883 0.1467 0.045 Uiso 1 1 calc R U . . .
H16C H -0.0276 0.5550 0.1881 0.045 Uiso 1 1 calc R U . . .
C19 C 0.43436(17) 0.8428(2) 0.52366(16) 0.0378(4) Uani 1 1 d . . . . .
H19A H 0.4506 0.8969 0.5848 0.057 Uiso 1 1 calc R U . . .
H19B H 0.5005 0.8078 0.4980 0.057 Uiso 1 1 calc R U . . .
H19C H 0.3982 0.8986 0.4712 0.057 Uiso 1 1 calc R U . . .
C1 C 0.25712(15) 0.1488(2) 0.41103(14) 0.0363(5) Uani 1 1 d . . . . .
H1A H 0.3303 0.1766 0.4290 0.054 Uiso 1 1 calc R U . . .
H1B H 0.2167 0.1458 0.4728 0.054 Uiso 1 1 calc R U . . .
H1C H 0.2574 0.0597 0.3797 0.054 Uiso 1 1 calc R U . . .
C8 C 0.06105(16) 0.5613(2) -0.06643(16) 0.0385(5) Uani 1 1 d . . . . .
H8A H -0.0159 0.5696 -0.0562 0.046 Uiso 1 1 calc R U . . .
H8B H 0.0757 0.6013 -0.1332 0.046 Uiso 1 1 calc R U . . .
C20 C 0.41818(18) 0.6064(2) 0.66331(15) 0.0404(5) Uani 1 1 d . . . . .
H20A H 0.4337 0.6677 0.7205 0.061 Uiso 1 1 calc R U . . .
H20B H 0.3737 0.5326 0.6858 0.061 Uiso 1 1 calc R U . . .
H20C H 0.4848 0.5703 0.6395 0.061 Uiso 1 1 calc R U . . .
C15 C 0.01211(16) 0.6029(2) 0.42022(15) 0.0403(5) Uani 1 1 d . . . . .
H15A H -0.0570 0.5662 0.4369 0.060 Uiso 1 1 calc R U . . .
H15B H 0.0582 0.5301 0.3989 0.060 Uiso 1 1 calc R U . . .
H15C H 0.0450 0.6474 0.4805 0.060 Uiso 1 1 calc R U . . .
C23 C 0.50402(17) 0.5067(2) 0.1640(2) 0.0484(6) Uani 1 1 d . . . . .
H23A H 0.5717 0.4624 0.1527 0.073 Uiso 1 1 calc R U . . .
H23B H 0.4682 0.4600 0.2182 0.073 Uiso 1 1 calc R U . . .
H23C H 0.4589 0.5045 0.1010 0.073 Uiso 1 1 calc R U . . .
C25 C 0.61630(14) 0.6787(3) 0.32314(16) 0.0428(5) Uani 1 1 d . . . . .
H25A H 0.6818 0.6301 0.3102 0.064 Uiso 1 1 calc R U . . .
H25B H 0.6339 0.7700 0.3459 0.064 Uiso 1 1 calc R U . . .
H25C H 0.5786 0.6323 0.3762 0.064 Uiso 1 1 calc R U . . .
C21 C 0.22361(16) 0.7736(3) 0.60934(17) 0.0424(5) Uani 1 1 d . . . . .
H21A H 0.2439 0.8292 0.6687 0.064 Uiso 1 1 calc R U . . .
H21B H 0.1865 0.8290 0.5571 0.064 Uiso 1 1 calc R U . . .
H21C H 0.1765 0.7014 0.6299 0.064 Uiso 1 1 calc R U . . .
C12 C 0.17123(19) 0.8458(2) -0.07026(17) 0.0449(5) Uani 1 1 d . . . . .
H12A H 0.1210 0.8918 -0.0277 0.067 Uiso 1 1 calc R U . . .
H12B H 0.2294 0.9069 -0.0850 0.067 Uiso 1 1 calc R U . . .
H12C H 0.1345 0.8177 -0.1343 0.067 Uiso 1 1 calc R U . . .
C11 C 0.29470(17) 0.6480(3) -0.07704(18) 0.0499(6) Uani 1 1 d . . . . .
H11A H 0.3507 0.7096 -0.0966 0.075 Uiso 1 1 calc R U . . .
H11B H 0.3264 0.5743 -0.0367 0.075 Uiso 1 1 calc R U . . .
H11C H 0.2576 0.6120 -0.1385 0.075 Uiso 1 1 calc R U . . .
C17 C -0.10217(16) 0.8607(2) 0.3527(2) 0.0449(5) Uani 1 1 d . . . . .
H17A H -0.1695 0.8188 0.3692 0.067 Uiso 1 1 calc R U . . .
H17B H -0.0719 0.9080 0.4128 0.067 Uiso 1 1 calc R U . . .
H17C H -0.1149 0.9244 0.2966 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6079(2) 0.7637(3) 0.1010(2) 0.0652(8) Uani 1 1 d . . . . .
H24A H 0.6724 0.7110 0.0923 0.098 Uiso 1 1 calc R U . . .
H24B H 0.5649 0.7653 0.0367 0.098 Uiso 1 1 calc R U . . .
H24C H 0.6275 0.8555 0.1208 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc C18 2.2188(19) . ?
Sc C22 2.2261(19) . ?
Sc C14 2.2276(18) . ?
Sc C13 2.3515(18) . ?
Si2 C18 1.8504(18) . ?
Si2 C21 1.875(2) . ?
Si2 C19 1.876(2) . ?
Si2 C20 1.880(2) . ?
Si3 C14 1.8526(17) . ?
Si3 C16 1.8765(19) . ?
Si3 C17 1.877(2) . ?
Si3 C15 1.884(2) . ?
Si1 C22 1.8505(19) . ?
Si1 C24 1.872(2) . ?
Si1 C25 1.875(2) . ?
Si1 C23 1.883(2) . ?
O1 C6 1.349(2) . ?
O1 C4 1.471(2) . ?
O2 C7 1.358(2) . ?
O2 C8 1.454(3) . ?
N2 C13 1.371(2) . ?
N2 C7 1.373(2) . ?
N2 C9 1.469(2) . ?
N1 C13 1.360(2) . ?
N1 C6 1.381(2) . ?
N1 C5 1.470(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C7 C6 1.345(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C9 C10 1.524(3) . ?
C9 C8 1.549(3) . ?
C9 H9 1.0000 . ?
C3 C2 1.529(2) . ?
C3 C1 1.529(2) . ?
C3 C5 1.536(2) . ?
C3 H3 1.0000 . ?
C5 C4 1.542(3) . ?
C5 H5 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 C11 1.522(3) . ?
C10 C12 1.525(3) . ?
C10 H10 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Sc C22 110.04(7) . . ?
C18 Sc C14 114.23(7) . . ?
C22 Sc C14 111.13(7) . . ?
C18 Sc C13 112.97(6) . . ?
C22 Sc C13 106.74(7) . . ?
C14 Sc C13 101.25(6) . . ?
C18 Si2 C21 111.33(9) . . ?
C18 Si2 C19 111.59(9) . . ?
C21 Si2 C19 107.12(11) . . ?
C18 Si2 C20 113.33(10) . . ?
C21 Si2 C20 107.06(10) . . ?
C19 Si2 C20 106.04(10) . . ?
C14 Si3 C16 112.97(8) . . ?
C14 Si3 C17 112.37(9) . . ?
C16 Si3 C17 107.90(10) . . ?
C14 Si3 C15 110.18(9) . . ?
C16 Si3 C15 104.33(10) . . ?
C17 Si3 C15 108.71(11) . . ?
C22 Si1 C24 113.28(11) . . ?
C22 Si1 C25 110.05(9) . . ?
C24 Si1 C25 108.08(12) . . ?
C22 Si1 C23 112.34(9) . . ?
C24 Si1 C23 106.76(14) . . ?
C25 Si1 C23 105.97(12) . . ?
C6 O1 C4 104.80(14) . . ?
C7 O2 C8 105.70(14) . . ?
C13 N2 C7 113.43(14) . . ?
C13 N2 C9 135.62(14) . . ?
C7 N2 C9 110.73(13) . . ?
C13 N1 C6 114.09(14) . . ?
C13 N1 C5 135.92(14) . . ?
C6 N1 C5 109.67(14) . . ?
Si2 C18 Sc 124.66(10) . . ?
Si2 C18 H18A 106.2 . . ?
Sc C18 H18A 106.2 . . ?
Si2 C18 H18B 106.2 . . ?
Sc C18 H18B 106.2 . . ?
H18A C18 H18B 106.4 . . ?
N1 C13 N2 100.58(14) . . ?
N1 C13 Sc 133.99(12) . . ?
N2 C13 Sc 125.43(11) . . ?
C6 C7 O2 140.27(17) . . ?
C6 C7 N2 106.48(14) . . ?
O2 C7 N2 113.24(15) . . ?
C7 C6 O1 141.07(17) . . ?
C7 C6 N1 105.42(15) . . ?
O1 C6 N1 113.48(15) . . ?
Si3 C14 Sc 120.24(9) . . ?
Si3 C14 H14A 107.3 . . ?
Sc C14 H14A 107.3 . . ?
Si3 C14 H14B 107.3 . . ?
Sc C14 H14B 107.3 . . ?
H14A C14 H14B 106.9 . . ?
Si1 C22 Sc 120.32(9) . . ?
Si1 C22 H22A 107.2 . . ?
Sc C22 H22A 107.2 . . ?
Si1 C22 H22B 107.2 . . ?
Sc C22 H22B 107.2 . . ?
H22A C22 H22B 106.9 . . ?
N2 C9 C10 112.68(14) . . ?
N2 C9 C8 99.49(14) . . ?
C10 C9 C8 115.57(15) . . ?
N2 C9 H9 109.6 . . ?
C10 C9 H9 109.6 . . ?
C8 C9 H9 109.6 . . ?
C2 C3 C1 112.00(15) . . ?
C2 C3 C5 112.45(14) . . ?
C1 C3 C5 109.41(14) . . ?
C2 C3 H3 107.6 . . ?
C1 C3 H3 107.6 . . ?
C5 C3 H3 107.6 . . ?
N1 C5 C3 112.07(14) . . ?
N1 C5 C4 99.49(13) . . ?
C3 C5 C4 116.23(15) . . ?
N1 C5 H5 109.5 . . ?
C3 C5 H5 109.5 . . ?
C4 C5 H5 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C4 C5 106.77(14) . . ?
O1 C4 H4A 110.4 . . ?
C5 C4 H4A 110.4 . . ?
O1 C4 H4B 110.4 . . ?
C5 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C11 C10 C9 113.18(17) . . ?
C11 C10 C12 111.45(16) . . ?
C9 C10 C12 110.01(16) . . ?
C11 C10 H10 107.3 . . ?
C9 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C8 C9 108.22(14) . . ?
O2 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 Si2 C18 Sc 76.70(14) . . . . ?
C19 Si2 C18 Sc -42.93(13) . . . . ?
C20 Si2 C18 Sc -162.55(10) . . . . ?
C6 N1 C13 N2 -0.29(18) . . . . ?
C5 N1 C13 N2 -172.95(16) . . . . ?
C6 N1 C13 Sc 179.65(12) . . . . ?
C5 N1 C13 Sc 7.0(3) . . . . ?
C7 N2 C13 N1 0.02(17) . . . . ?
C9 N2 C13 N1 -173.93(17) . . . . ?
C7 N2 C13 Sc -179.93(11) . . . . ?
C9 N2 C13 Sc 6.1(3) . . . . ?
C8 O2 C7 C6 173.8(2) . . . . ?
C8 O2 C7 N2 -7.3(2) . . . . ?
C13 N2 C7 C6 0.26(19) . . . . ?
C9 N2 C7 C6 175.73(14) . . . . ?
C13 N2 C7 O2 -178.99(14) . . . . ?
C9 N2 C7 O2 -3.5(2) . . . . ?
O2 C7 C6 O1 -3.8(4) . . . . ?
N2 C7 C6 O1 177.3(2) . . . . ?
O2 C7 C6 N1 178.5(2) . . . . ?
N2 C7 C6 N1 -0.41(18) . . . . ?
C4 O1 C6 C7 170.1(2) . . . . ?
C4 O1 C6 N1 -12.32(19) . . . . ?
C13 N1 C6 C7 0.46(19) . . . . ?
C5 N1 C6 C7 175.04(14) . . . . ?
C13 N1 C6 O1 -177.95(14) . . . . ?
C5 N1 C6 O1 -3.4(2) . . . . ?
C16 Si3 C14 Sc -80.90(12) . . . . ?
C17 Si3 C14 Sc 156.72(11) . . . . ?
C15 Si3 C14 Sc 35.33(13) . . . . ?
C24 Si1 C22 Sc 153.98(14) . . . . ?
C25 Si1 C22 Sc -84.91(13) . . . . ?
C23 Si1 C22 Sc 32.90(14) . . . . ?
C13 N2 C9 C10 62.8(2) . . . . ?
C7 N2 C9 C10 -111.23(16) . . . . ?
C13 N2 C9 C8 -174.20(18) . . . . ?
C7 N2 C9 C8 11.73(17) . . . . ?
C13 N1 C5 C3 65.8(2) . . . . ?
C6 N1 C5 C3 -107.10(16) . . . . ?
C13 N1 C5 C4 -170.76(18) . . . . ?
C6 N1 C5 C4 16.36(17) . . . . ?
C2 C3 C5 N1 58.4(2) . . . . ?
C1 C3 C5 N1 -176.53(14) . . . . ?
C2 C3 C5 C4 -55.1(2) . . . . ?
C1 C3 C5 C4 70.01(19) . . . . ?
C6 O1 C4 C5 22.45(18) . . . . ?
N1 C5 C4 O1 -23.26(17) . . . . ?
C3 C5 C4 O1 97.21(17) . . . . ?
N2 C9 C10 C11 58.0(2) . . . . ?
C8 C9 C10 C11 -55.4(2) . . . . ?
N2 C9 C10 C12 -176.58(15) . . . . ?
C8 C9 C10 C12 70.0(2) . . . . ?
C7 O2 C8 C9 14.8(2) . . . . ?
N2 C9 C8 O2 -15.88(19) . . . . ?
C10 C9 C8 O2 105.01(18) . . . . ?

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.026

