# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_g120925a
_database_code_depnum_ccdc_archive 'CCDC 1044841'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H44 N O Sc Si2'
_chemical_formula_sum            'C23 H44 N O Sc Si2'
_chemical_formula_weight         451.73

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   10.7306(5)
_cell_length_b                   16.1771(7)
_cell_length_c                   15.2453(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.132(4)
_cell_angle_gamma                90.00
_cell_volume                     2635.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2590
_cell_measurement_theta_min      3.1429
_cell_measurement_theta_max      29.2427

_exptl_crystal_description       yellow
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4692
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12252
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4908
_reflns_number_gt                3909
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0555P)²+1.0974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4908
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.67165(4) 0.01620(2) 0.76131(3) 0.02726(14) Uani 1 1 d . . .
Si1 Si 0.84085(7) 0.09242(5) 0.62956(5) 0.0470(2) Uani 1 1 d . . .
Si2 Si 0.82560(6) -0.10943(4) 0.95377(4) 0.03596(18) Uani 1 1 d . . .
O1 O 0.50271(15) -0.05395(10) 0.78629(11) 0.0400(4) Uani 1 1 d . . .
N1 N 0.82313(19) -0.00898(12) 0.66805(13) 0.0382(5) Uani 1 1 d . . .
C1 C 0.7152(2) 0.14345(14) 0.68471(15) 0.0366(6) Uani 1 1 d . . .
C2 C 0.7258(2) 0.16435(14) 0.77682(16) 0.0380(6) Uani 1 1 d . . .
C3 C 0.6071(3) 0.16087(14) 0.80715(15) 0.0396(6) Uani 1 1 d . . .
C4 C 0.5190(2) 0.13952(14) 0.73585(16) 0.0363(6) Uani 1 1 d . . .
C5 C 0.5840(2) 0.12960(14) 0.66112(14) 0.0342(5) Uani 1 1 d . . .
C6 C 0.8430(3) 0.18932(18) 0.8326(2) 0.0631(9) Uani 1 1 d . . .
H6A H 0.8227 0.2009 0.8921 0.095 Uiso 1 1 calc R . .
H6B H 0.8781 0.2384 0.8078 0.095 Uiso 1 1 calc R . .
H6C H 0.9035 0.1447 0.8337 0.095 Uiso 1 1 calc R . .
C7 C 0.5739(3) 0.18156(18) 0.89895(18) 0.0629(9) Uani 1 1 d . . .
H7A H 0.6484 0.1784 0.9398 0.094 Uiso 1 1 calc R . .
H7B H 0.5122 0.1425 0.9165 0.094 Uiso 1 1 calc R . .
H7C H 0.5397 0.2371 0.8995 0.094 Uiso 1 1 calc R . .
C8 C 0.3796(3) 0.13461(18) 0.7392(2) 0.0563(8) Uani 1 1 d . . .
H8A H 0.3454 0.1900 0.7420 0.084 Uiso 1 1 calc R . .
H8B H 0.3609 0.1037 0.7909 0.084 Uiso 1 1 calc R . .
H8C H 0.3424 0.1070 0.6867 0.084 Uiso 1 1 calc R . .
C9 C 0.5215(3) 0.11342(17) 0.56986(16) 0.0510(7) Uani 1 1 d . . .
H9A H 0.4343 0.0992 0.5739 0.076 Uiso 1 1 calc R . .
H9B H 0.5634 0.0680 0.5431 0.076 Uiso 1 1 calc R . .
H9C H 0.5266 0.1626 0.5340 0.076 Uiso 1 1 calc R . .
C10 C 1.0045(3) 0.1254(2) 0.6652(3) 0.0807(11) Uani 1 1 d . . .
H10A H 1.0283 0.1047 0.7240 0.121 Uiso 1 1 calc R . .
H10B H 1.0093 0.1852 0.6652 0.121 Uiso 1 1 calc R . .
H10C H 1.0609 0.1033 0.6247 0.121 Uiso 1 1 calc R . .
C11 C 0.8211(4) 0.0972(3) 0.5065(2) 0.0884(13) Uani 1 1 d . . .
H11A H 0.8942 0.0735 0.4829 0.133 Uiso 1 1 calc R . .
H11B H 0.8117 0.1543 0.4878 0.133 Uiso 1 1 calc R . .
H11C H 0.7473 0.0662 0.4850 0.133 Uiso 1 1 calc R . .
C12 C 0.7042(2) -0.05414(15) 0.64277(16) 0.0408(6) Uani 1 1 d . . .
H12 H 0.6549 -0.0426 0.5860 0.049 Uiso 1 1 calc R . .
C13 C 0.7376(3) -0.14184(17) 0.6700(2) 0.0591(8) Uani 1 1 d . . .
H13A H 0.6857 -0.1815 0.6344 0.071 Uiso 1 1 calc R . .
H13B H 0.7255 -0.1507 0.7322 0.071 Uiso 1 1 calc R . .
C14 C 0.8744(3) -0.1516(2) 0.6540(3) 0.0763(10) Uani 1 1 d . . .
H14A H 0.9142 -0.1951 0.6916 0.092 Uiso 1 1 calc R . .
H14B H 0.8835 -0.1651 0.5923 0.092 Uiso 1 1 calc R . .
C15 C 0.9306(3) -0.06850(18) 0.6777(2) 0.0544(7) Uani 1 1 d . . .
H15A H 0.9697 -0.0686 0.7383 0.065 Uiso 1 1 calc R . .
H15B H 0.9940 -0.0538 0.6379 0.065 Uiso 1 1 calc R . .
C16 C 0.7694(2) -0.01517(15) 0.89591(16) 0.0408(6) Uani 1 1 d . . .
H16A H 0.8440 0.0201 0.8993 0.049 Uiso 1 1 calc R . .
H16B H 0.7146 0.0097 0.9367 0.049 Uiso 1 1 calc R . .
C17 C 0.9833(3) -0.1411(2) 0.9230(2) 0.0626(8) Uani 1 1 d . . .
H17A H 0.9778 -0.1554 0.8610 0.094 Uiso 1 1 calc R . .
H17B H 1.0124 -0.1885 0.9579 0.094 Uiso 1 1 calc R . .
H17C H 1.0416 -0.0956 0.9340 0.094 Uiso 1 1 calc R . .
C18 C 0.8430(3) -0.09590(18) 1.07617(17) 0.0537(7) Uani 1 1 d . . .
H18A H 0.9070 -0.0548 1.0920 0.081 Uiso 1 1 calc R . .
H18B H 0.8671 -0.1481 1.1040 0.081 Uiso 1 1 calc R . .
H18C H 0.7641 -0.0777 1.0960 0.081 Uiso 1 1 calc R . .
C19 C 0.7187(3) -0.20046(18) 0.9343(2) 0.0702(10) Uani 1 1 d . . .
H19A H 0.6418 -0.1904 0.9615 0.105 Uiso 1 1 calc R . .
H19B H 0.7592 -0.2495 0.9598 0.105 Uiso 1 1 calc R . .
H19C H 0.6998 -0.2085 0.8714 0.105 Uiso 1 1 calc R . .
C20 C 0.4497(3) -0.06128(19) 0.87020(18) 0.0536(7) Uani 1 1 d . . .
H20A H 0.4212 -0.0073 0.8896 0.064 Uiso 1 1 calc R . .
H20B H 0.5119 -0.0831 0.9153 0.064 Uiso 1 1 calc R . .
C21 C 0.3421(3) -0.1195(2) 0.8549(3) 0.0808(11) Uani 1 1 d . . .
H21A H 0.3685 -0.1767 0.8667 0.097 Uiso 1 1 calc R . .
H21B H 0.2753 -0.1055 0.8921 0.097 Uiso 1 1 calc R . .
C22 C 0.3002(3) -0.1073(2) 0.7598(3) 0.0797(11) Uani 1 1 d . . .
H22A H 0.2464 -0.0585 0.7510 0.096 Uiso 1 1 calc R . .
H22B H 0.2550 -0.1559 0.7352 0.096 Uiso 1 1 calc R . .
C23 C 0.4217(3) -0.0955(2) 0.7191(2) 0.0747(10) Uani 1 1 d . . .
H23A H 0.4572 -0.1489 0.7040 0.090 Uiso 1 1 calc R . .
H23B H 0.4094 -0.0617 0.6658 0.090 Uiso 1 1 calc R . .


_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
Sc1 C12 2.190(2) . ?
Sc1 O1 2.2006(16) . ?
Sc1 C16 2.277(2) . ?
Sc1 N1 2.290(2) . ?
Sc1 C1 2.433(2) . ?
Sc1 C2 2.473(2) . ?
Sc1 C5 2.515(2) . ?
Sc1 C3 2.556(2) . ?
Sc1 C4 2.589(2) . ?
Sc1 Si1 3.0827(8) . ?
Si1 N1 1.758(2) . ?
Si1 C1 1.846(3) . ?
Si1 C10 1.869(3) . ?
Si1 C11 1.871(3) . ?
Si2 C16 1.836(2) . ?
Si2 C17 1.868(3) . ?
Si2 C18 1.871(3) . ?
Si2 C19 1.874(3) . ?
O1 C23 1.448(3) . ?
O1 C20 1.451(3) . ?
N1 C12 1.491(3) . ?
N1 C15 1.500(3) . ?
C1 C5 1.439(3) . ?
C1 C2 1.439(3) . ?
C2 C3 1.394(4) . ?
C2 C6 1.508(4) . ?
C3 C4 1.418(3) . ?
C3 C7 1.512(4) . ?
C4 C5 1.398(3) . ?
C4 C8 1.504(4) . ?
C5 C9 1.512(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.512(4) . ?
C12 H12 0.9900 . ?
C13 C14 1.518(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.503(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C21 1.492(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.491(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.505(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 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
C12 Sc1 O1 93.98(8) . . ?
C12 Sc1 C16 122.24(9) . . ?
O1 Sc1 C16 92.83(8) . . ?
C12 Sc1 N1 38.81(8) . . ?
O1 Sc1 N1 131.09(7) . . ?
C16 Sc1 N1 102.98(9) . . ?
C12 Sc1 C1 89.54(9) . . ?
O1 Sc1 C1 135.73(8) . . ?
C16 Sc1 C1 121.90(9) . . ?
N1 Sc1 C1 71.03(8) . . ?
C12 Sc1 C2 121.95(9) . . ?
O1 Sc1 C2 132.34(8) . . ?
C16 Sc1 C2 92.55(8) . . ?
N1 Sc1 C2 93.32(8) . . ?
C1 Sc1 C2 34.11(8) . . ?
C12 Sc1 C5 87.49(9) . . ?
O1 Sc1 C5 102.25(7) . . ?
C16 Sc1 C5 145.79(8) . . ?
N1 Sc1 C5 90.01(8) . . ?
C1 Sc1 C5 33.76(8) . . ?
C2 Sc1 C5 54.76(8) . . ?
C12 Sc1 C3 140.22(9) . . ?
O1 Sc1 C3 100.22(8) . . ?
C16 Sc1 C3 94.12(8) . . ?
N1 Sc1 C3 123.88(8) . . ?
C1 Sc1 C3 54.88(8) . . ?
C2 Sc1 C3 32.14(8) . . ?
C5 Sc1 C3 53.30(7) . . ?
C12 Sc1 C4 114.97(9) . . ?
O1 Sc1 C4 84.45(7) . . ?
C16 Sc1 C4 122.77(9) . . ?
N1 Sc1 C4 121.26(7) . . ?
C1 Sc1 C4 54.69(8) . . ?
C2 Sc1 C4 53.66(8) . . ?
C5 Sc1 C4 31.74(7) . . ?
C3 Sc1 C4 32.00(8) . . ?
C12 Sc1 Si1 61.55(7) . . ?
O1 Sc1 Si1 149.47(5) . . ?
C16 Sc1 Si1 115.19(7) . . ?
N1 Sc1 Si1 34.35(5) . . ?
C1 Sc1 Si1 36.79(6) . . ?
C2 Sc1 Si1 61.80(6) . . ?
C5 Sc1 Si1 61.48(6) . . ?
C3 Sc1 Si1 90.09(6) . . ?
C4 Sc1 Si1 89.76(6) . . ?
N1 Si1 C1 99.21(10) . . ?
N1 Si1 C10 107.22(14) . . ?
C1 Si1 C10 116.48(15) . . ?
N1 Si1 C11 111.54(15) . . ?
C1 Si1 C11 114.62(14) . . ?
C10 Si1 C11 107.36(18) . . ?
N1 Si1 Sc1 47.30(7) . . ?
C1 Si1 Sc1 52.09(7) . . ?
C10 Si1 Sc1 121.19(12) . . ?
C11 Si1 Sc1 130.51(14) . . ?
C16 Si2 C17 111.87(14) . . ?
C16 Si2 C18 112.40(12) . . ?
C17 Si2 C18 105.71(14) . . ?
C16 Si2 C19 113.97(13) . . ?
C17 Si2 C19 107.48(16) . . ?
C18 Si2 C19 104.80(15) . . ?
C23 O1 C20 109.1(2) . . ?
C23 O1 Sc1 124.67(17) . . ?
C20 O1 Sc1 126.08(15) . . ?
C12 N1 C15 110.1(2) . . ?
C12 N1 Si1 119.10(16) . . ?
C15 N1 Si1 121.78(17) . . ?
C12 N1 Sc1 66.97(12) . . ?
C15 N1 Sc1 129.49(16) . . ?
Si1 N1 Sc1 98.35(9) . . ?
C5 C1 C2 105.7(2) . . ?
C5 C1 Si1 123.67(18) . . ?
C2 C1 Si1 123.51(19) . . ?
C5 C1 Sc1 76.27(13) . . ?
C2 C1 Sc1 74.47(12) . . ?
Si1 C1 Sc1 91.13(9) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 C6 124.3(2) . . ?
C1 C2 C6 127.0(3) . . ?
C3 C2 Sc1 77.21(13) . . ?
C1 C2 Sc1 71.42(12) . . ?
C6 C2 Sc1 119.37(16) . . ?
C2 C3 C4 108.8(2) . . ?
C2 C3 C7 126.6(3) . . ?
C4 C3 C7 124.5(3) . . ?
C2 C3 Sc1 70.64(13) . . ?
C4 C3 Sc1 75.27(13) . . ?
C7 C3 Sc1 123.22(16) . . ?
C5 C4 C3 107.8(2) . . ?
C5 C4 C8 126.3(2) . . ?
C3 C4 C8 125.8(2) . . ?
C5 C4 Sc1 71.23(13) . . ?
C3 C4 Sc1 72.73(13) . . ?
C8 C4 Sc1 124.93(16) . . ?
C4 C5 C1 109.1(2) . . ?
C4 C5 C9 123.8(2) . . ?
C1 C5 C9 126.9(2) . . ?
C4 C5 Sc1 77.02(13) . . ?
C1 C5 Sc1 69.97(12) . . ?
C9 C5 Sc1 122.92(16) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 102.2(2) . . ?
N1 C12 Sc1 74.22(12) . . ?
C13 C12 Sc1 108.21(18) . . ?
N1 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
Sc1 C12 H12 120.7 . . ?
C12 C13 C14 105.2(3) . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C15 C14 C13 104.0(2) . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
N1 C15 C14 105.2(2) . . ?
N1 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
N1 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
Si2 C16 Sc1 136.31(13) . . ?
Si2 C16 H16A 103.1 . . ?
Sc1 C16 H16A 103.1 . . ?
Si2 C16 H16B 103.1 . . ?
Sc1 C16 H16B 103.1 . . ?
H16A C16 H16B 105.1 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 . . ?
O1 C20 C21 105.8(3) . . ?
O1 C20 H20A 110.6 . . ?
C21 C20 H20A 110.6 . . ?
O1 C20 H20B 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
C22 C21 C20 103.4(3) . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C20 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
C21 C22 C23 102.7(3) . . ?
C21 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
O1 C23 C22 104.8(3) . . ?
O1 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
O1 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 Sc1 Si1 N1 -38.94(12) . . . . ?
O1 Sc1 Si1 N1 -79.18(14) . . . . ?
C16 Sc1 Si1 N1 75.62(12) . . . . ?
C1 Sc1 Si1 N1 -174.13(14) . . . . ?
C2 Sc1 Si1 N1 154.28(12) . . . . ?
C5 Sc1 Si1 N1 -142.70(11) . . . . ?
C3 Sc1 Si1 N1 170.22(11) . . . . ?
C4 Sc1 Si1 N1 -157.79(11) . . . . ?
C12 Sc1 Si1 C1 135.18(13) . . . . ?
O1 Sc1 Si1 C1 94.94(14) . . . . ?
C16 Sc1 Si1 C1 -110.25(12) . . . . ?
N1 Sc1 Si1 C1 174.13(14) . . . . ?
C2 Sc1 Si1 C1 -31.59(12) . . . . ?
C5 Sc1 Si1 C1 31.42(11) . . . . ?
C3 Sc1 Si1 C1 -15.66(11) . . . . ?
C4 Sc1 Si1 C1 16.34(11) . . . . ?
C12 Sc1 Si1 C10 -123.91(17) . . . . ?
O1 Sc1 Si1 C10 -164.15(17) . . . . ?
C16 Sc1 Si1 C10 -9.35(16) . . . . ?
N1 Sc1 Si1 C10 -84.97(17) . . . . ?
C1 Sc1 Si1 C10 100.90(18) . . . . ?
C2 Sc1 Si1 C10 69.32(16) . . . . ?
C5 Sc1 Si1 C10 132.33(16) . . . . ?
C3 Sc1 Si1 C10 85.25(16) . . . . ?
C4 Sc1 Si1 C10 117.24(16) . . . . ?
C12 Sc1 Si1 C11 43.52(18) . . . . ?
O1 Sc1 Si1 C11 3.28(19) . . . . ?
C16 Sc1 Si1 C11 158.08(18) . . . . ?
N1 Sc1 Si1 C11 82.46(19) . . . . ?
C1 Sc1 Si1 C11 -91.67(19) . . . . ?
C2 Sc1 Si1 C11 -123.25(17) . . . . ?
C5 Sc1 Si1 C11 -60.24(17) . . . . ?
C3 Sc1 Si1 C11 -107.32(17) . . . . ?
C4 Sc1 Si1 C11 -75.33(17) . . . . ?
C12 Sc1 O1 C23 -26.5(2) . . . . ?
C16 Sc1 O1 C23 -149.1(2) . . . . ?
N1 Sc1 O1 C23 -39.1(3) . . . . ?
C1 Sc1 O1 C23 67.0(3) . . . . ?
C2 Sc1 O1 C23 114.9(2) . . . . ?
C5 Sc1 O1 C23 61.8(2) . . . . ?
C3 Sc1 O1 C23 116.2(2) . . . . ?
C4 Sc1 O1 C23 88.3(2) . . . . ?
Si1 Sc1 O1 C23 8.2(3) . . . . ?
C12 Sc1 O1 C20 158.2(2) . . . . ?
C16 Sc1 O1 C20 35.6(2) . . . . ?
N1 Sc1 O1 C20 145.53(18) . . . . ?
C1 Sc1 O1 C20 -108.4(2) . . . . ?
C2 Sc1 O1 C20 -60.5(2) . . . . ?
C5 Sc1 O1 C20 -113.54(19) . . . . ?
C3 Sc1 O1 C20 -59.1(2) . . . . ?
C4 Sc1 O1 C20 -87.10(19) . . . . ?
Si1 Sc1 O1 C20 -167.13(16) . . . . ?
C1 Si1 N1 C12 63.54(19) . . . . ?
C10 Si1 N1 C12 -174.9(2) . . . . ?
C11 Si1 N1 C12 -57.6(2) . . . . ?
Sc1 Si1 N1 C12 68.23(16) . . . . ?
C1 Si1 N1 C15 -152.6(2) . . . . ?
C10 Si1 N1 C15 -31.0(2) . . . . ?
C11 Si1 N1 C15 86.3(2) . . . . ?
Sc1 Si1 N1 C15 -147.9(2) . . . . ?
C1 Si1 N1 Sc1 -4.69(11) . . . . ?
C10 Si1 N1 Sc1 116.85(15) . . . . ?
C11 Si1 N1 Sc1 -125.87(14) . . . . ?
O1 Sc1 N1 C12 20.39(16) . . . . ?
C16 Sc1 N1 C12 125.95(13) . . . . ?
C1 Sc1 N1 C12 -114.43(14) . . . . ?
C2 Sc1 N1 C12 -140.67(13) . . . . ?
C5 Sc1 N1 C12 -85.98(13) . . . . ?
C3 Sc1 N1 C12 -129.96(14) . . . . ?
C4 Sc1 N1 C12 -91.90(14) . . . . ?
Si1 Sc1 N1 C12 -118.15(16) . . . . ?
C12 Sc1 N1 C15 -97.7(3) . . . . ?
O1 Sc1 N1 C15 -77.3(2) . . . . ?
C16 Sc1 N1 C15 28.2(2) . . . . ?
C1 Sc1 N1 C15 147.9(2) . . . . ?
C2 Sc1 N1 C15 121.6(2) . . . . ?
C5 Sc1 N1 C15 176.3(2) . . . . ?
C3 Sc1 N1 C15 132.3(2) . . . . ?
C4 Sc1 N1 C15 170.4(2) . . . . ?
Si1 Sc1 N1 C15 144.1(3) . . . . ?
C12 Sc1 N1 Si1 118.15(16) . . . . ?
O1 Sc1 N1 Si1 138.54(8) . . . . ?
C16 Sc1 N1 Si1 -115.91(10) . . . . ?
C1 Sc1 N1 Si1 3.71(9) . . . . ?
C2 Sc1 N1 Si1 -22.52(10) . . . . ?
C5 Sc1 N1 Si1 32.17(10) . . . . ?
C3 Sc1 N1 Si1 -11.81(13) . . . . ?
C4 Sc1 N1 Si1 26.25(13) . . . . ?
N1 Si1 C1 C5 -69.8(2) . . . . ?
C10 Si1 C1 C5 175.6(2) . . . . ?
C11 Si1 C1 C5 49.1(3) . . . . ?
Sc1 Si1 C1 C5 -74.21(18) . . . . ?
N1 Si1 C1 C2 76.4(2) . . . . ?
C10 Si1 C1 C2 -38.1(3) . . . . ?
C11 Si1 C1 C2 -164.7(2) . . . . ?
Sc1 Si1 C1 C2 72.05(18) . . . . ?
N1 Si1 C1 Sc1 4.37(10) . . . . ?
C10 Si1 C1 Sc1 -110.20(14) . . . . ?
C11 Si1 C1 Sc1 123.28(16) . . . . ?
C12 Sc1 C1 C5 86.18(14) . . . . ?
O1 Sc1 C1 C5 -9.05(18) . . . . ?
C16 Sc1 C1 C5 -145.25(14) . . . . ?
N1 Sc1 C1 C5 120.98(15) . . . . ?
C2 Sc1 C1 C5 -110.9(2) . . . . ?
C3 Sc1 C1 C5 -74.79(15) . . . . ?
C4 Sc1 C1 C5 -35.36(13) . . . . ?
Si1 Sc1 C1 C5 124.48(17) . . . . ?
C12 Sc1 C1 C2 -162.88(16) . . . . ?
O1 Sc1 C1 C2 101.89(16) . . . . ?
C16 Sc1 C1 C2 -34.32(18) . . . . ?
N1 Sc1 C1 C2 -128.09(16) . . . . ?
C5 Sc1 C1 C2 110.9(2) . . . . ?
C3 Sc1 C1 C2 36.15(14) . . . . ?
C4 Sc1 C1 C2 75.58(15) . . . . ?
Si1 Sc1 C1 C2 -124.59(19) . . . . ?
C12 Sc1 C1 Si1 -38.30(11) . . . . ?
O1 Sc1 C1 Si1 -133.52(9) . . . . ?
C16 Sc1 C1 Si1 90.27(12) . . . . ?
N1 Sc1 C1 Si1 -3.50(8) . . . . ?
C2 Sc1 C1 Si1 124.59(19) . . . . ?
C5 Sc1 C1 Si1 -124.48(17) . . . . ?
C3 Sc1 C1 Si1 160.74(14) . . . . ?
C4 Sc1 C1 Si1 -159.83(14) . . . . ?
C5 C1 C2 C3 1.6(2) . . . . ?
Si1 C1 C2 C3 -149.75(18) . . . . ?
Sc1 C1 C2 C3 -68.93(16) . . . . ?
C5 C1 C2 C6 -176.3(2) . . . . ?
Si1 C1 C2 C6 32.4(3) . . . . ?
Sc1 C1 C2 C6 113.2(2) . . . . ?
C5 C1 C2 Sc1 70.48(15) . . . . ?
Si1 C1 C2 Sc1 -80.82(16) . . . . ?
C12 Sc1 C2 C3 135.23(15) . . . . ?
O1 Sc1 C2 C3 2.47(18) . . . . ?
C16 Sc1 C2 C3 -93.70(15) . . . . ?
N1 Sc1 C2 C3 163.14(14) . . . . ?
C1 Sc1 C2 C3 114.9(2) . . . . ?
C5 Sc1 C2 C3 75.47(15) . . . . ?
C4 Sc1 C2 C3 36.09(13) . . . . ?
Si1 Sc1 C2 C3 148.94(15) . . . . ?
C12 Sc1 C2 C1 20.30(18) . . . . ?
O1 Sc1 C2 C1 -112.46(15) . . . . ?
C16 Sc1 C2 C1 151.37(16) . . . . ?
N1 Sc1 C2 C1 48.21(15) . . . . ?
C5 Sc1 C2 C1 -39.46(14) . . . . ?
C3 Sc1 C2 C1 -114.9(2) . . . . ?
C4 Sc1 C2 C1 -78.84(15) . . . . ?
Si1 Sc1 C2 C1 34.01(13) . . . . ?
C12 Sc1 C2 C6 -102.4(2) . . . . ?
O1 Sc1 C2 C6 124.9(2) . . . . ?
C16 Sc1 C2 C6 28.7(2) . . . . ?
N1 Sc1 C2 C6 -74.5(2) . . . . ?
C1 Sc1 C2 C6 -122.7(3) . . . . ?
C5 Sc1 C2 C6 -162.1(3) . . . . ?
C3 Sc1 C2 C6 122.4(3) . . . . ?
C4 Sc1 C2 C6 158.5(3) . . . . ?
Si1 Sc1 C2 C6 -88.7(2) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C6 C2 C3 C4 176.8(2) . . . . ?
Sc1 C2 C3 C4 -66.17(16) . . . . ?
C1 C2 C3 C7 -177.4(2) . . . . ?
C6 C2 C3 C7 0.5(4) . . . . ?
Sc1 C2 C3 C7 117.5(2) . . . . ?
C1 C2 C3 Sc1 65.09(15) . . . . ?
C6 C2 C3 Sc1 -117.0(2) . . . . ?
C12 Sc1 C3 C2 -69.1(2) . . . . ?
O1 Sc1 C3 C2 -178.15(14) . . . . ?
C16 Sc1 C3 C2 88.22(15) . . . . ?
N1 Sc1 C3 C2 -20.41(17) . . . . ?
C1 Sc1 C3 C2 -38.44(14) . . . . ?
C5 Sc1 C3 C2 -80.41(15) . . . . ?
C4 Sc1 C3 C2 -116.4(2) . . . . ?
Si1 Sc1 C3 C2 -27.04(13) . . . . ?
C12 Sc1 C3 C4 47.4(2) . . . . ?
O1 Sc1 C3 C4 -61.71(15) . . . . ?
C16 Sc1 C3 C4 -155.34(15) . . . . ?
N1 Sc1 C3 C4 96.02(16) . . . . ?
C1 Sc1 C3 C4 78.00(15) . . . . ?
C2 Sc1 C3 C4 116.4(2) . . . . ?
C5 Sc1 C3 C4 36.03(14) . . . . ?
Si1 Sc1 C3 C4 89.39(14) . . . . ?
C12 Sc1 C3 C7 169.3(2) . . . . ?
O1 Sc1 C3 C7 60.2(3) . . . . ?
C16 Sc1 C3 C7 -33.4(3) . . . . ?
N1 Sc1 C3 C7 -142.1(2) . . . . ?
C1 Sc1 C3 C7 -160.1(3) . . . . ?
C2 Sc1 C3 C7 -121.7(3) . . . . ?
C5 Sc1 C3 C7 157.9(3) . . . . ?
C4 Sc1 C3 C7 121.9(3) . . . . ?
Si1 Sc1 C3 C7 -148.7(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C7 C3 C4 C5 176.5(2) . . . . ?
Sc1 C3 C4 C5 -63.03(16) . . . . ?
C2 C3 C4 C8 -175.8(2) . . . . ?
C7 C3 C4 C8 0.5(4) . . . . ?
Sc1 C3 C4 C8 121.0(2) . . . . ?
C2 C3 C4 Sc1 63.17(16) . . . . ?
C7 C3 C4 Sc1 -120.4(2) . . . . ?
C12 Sc1 C4 C5 -32.40(17) . . . . ?
O1 Sc1 C4 C5 -124.22(14) . . . . ?
C16 Sc1 C4 C5 145.99(15) . . . . ?
N1 Sc1 C4 C5 11.31(17) . . . . ?
C1 Sc1 C4 C5 37.67(14) . . . . ?
C2 Sc1 C4 C5 80.06(15) . . . . ?
C3 Sc1 C4 C5 116.3(2) . . . . ?
Si1 Sc1 C4 C5 25.76(14) . . . . ?
C12 Sc1 C4 C3 -148.72(15) . . . . ?
O1 Sc1 C4 C3 119.46(15) . . . . ?
C16 Sc1 C4 C3 29.66(18) . . . . ?
N1 Sc1 C4 C3 -105.02(15) . . . . ?
C1 Sc1 C4 C3 -78.65(16) . . . . ?
C2 Sc1 C4 C3 -36.26(14) . . . . ?
C5 Sc1 C4 C3 -116.3(2) . . . . ?
Si1 Sc1 C4 C3 -90.56(14) . . . . ?
C12 Sc1 C4 C8 89.3(2) . . . . ?
O1 Sc1 C4 C8 -2.5(2) . . . . ?
C16 Sc1 C4 C8 -92.3(2) . . . . ?
N1 Sc1 C4 C8 133.0(2) . . . . ?
C1 Sc1 C4 C8 159.4(2) . . . . ?
C2 Sc1 C4 C8 -158.2(2) . . . . ?
C5 Sc1 C4 C8 121.7(3) . . . . ?
C3 Sc1 C4 C8 -121.9(3) . . . . ?
Si1 Sc1 C4 C8 147.5(2) . . . . ?
C3 C4 C5 C1 0.9(3) . . . . ?
C8 C4 C5 C1 176.8(2) . . . . ?
Sc1 C4 C5 C1 -63.15(15) . . . . ?
C3 C4 C5 C9 -174.9(2) . . . . ?
C8 C4 C5 C9 1.1(4) . . . . ?
Sc1 C4 C5 C9 121.1(2) . . . . ?
C3 C4 C5 Sc1 64.01(16) . . . . ?
C8 C4 C5 Sc1 -120.0(2) . . . . ?
C2 C1 C5 C4 -1.5(2) . . . . ?
Si1 C1 C5 C4 149.77(17) . . . . ?
Sc1 C1 C5 C4 67.73(16) . . . . ?
C2 C1 C5 C9 174.1(2) . . . . ?
Si1 C1 C5 C9 -34.7(3) . . . . ?
Sc1 C1 C5 C9 -116.7(2) . . . . ?
C2 C1 C5 Sc1 -69.20(15) . . . . ?
Si1 C1 C5 Sc1 82.04(15) . . . . ?
C12 Sc1 C5 C4 150.91(16) . . . . ?
O1 Sc1 C5 C4 57.37(15) . . . . ?
C16 Sc1 C5 C4 -56.8(2) . . . . ?
N1 Sc1 C5 C4 -170.35(15) . . . . ?
C1 Sc1 C5 C4 -116.2(2) . . . . ?
C2 Sc1 C5 C4 -76.29(15) . . . . ?
C3 Sc1 C5 C4 -36.32(14) . . . . ?
Si1 Sc1 C5 C4 -150.36(15) . . . . ?
C12 Sc1 C5 C1 -92.92(15) . . . . ?
O1 Sc1 C5 C1 173.55(13) . . . . ?
C16 Sc1 C5 C1 59.4(2) . . . . ?
N1 Sc1 C5 C1 -54.18(14) . . . . ?
C2 Sc1 C5 C1 39.88(14) . . . . ?
C3 Sc1 C5 C1 79.85(15) . . . . ?
C4 Sc1 C5 C1 116.2(2) . . . . ?
Si1 Sc1 C5 C1 -34.18(12) . . . . ?
C12 Sc1 C5 C9 28.8(2) . . . . ?
O1 Sc1 C5 C9 -64.7(2) . . . . ?
C16 Sc1 C5 C9 -178.9(2) . . . . ?
N1 Sc1 C5 C9 67.5(2) . . . . ?
C1 Sc1 C5 C9 121.7(3) . . . . ?
C2 Sc1 C5 C9 161.6(2) . . . . ?
C3 Sc1 C5 C9 -158.4(2) . . . . ?
C4 Sc1 C5 C9 -122.1(3) . . . . ?
Si1 Sc1 C5 C9 87.5(2) . . . . ?
C15 N1 C12 C13 19.7(3) . . . . ?
Si1 N1 C12 C13 167.49(17) . . . . ?
Sc1 N1 C12 C13 -105.73(18) . . . . ?
C15 N1 C12 Sc1 125.46(17) . . . . ?
Si1 N1 C12 Sc1 -86.79(14) . . . . ?
O1 Sc1 C12 N1 -164.74(12) . . . . ?
C16 Sc1 C12 N1 -68.86(15) . . . . ?
C1 Sc1 C12 N1 59.43(13) . . . . ?
C2 Sc1 C12 N1 48.22(16) . . . . ?
C5 Sc1 C12 N1 93.14(13) . . . . ?
C3 Sc1 C12 N1 84.07(17) . . . . ?
C4 Sc1 C12 N1 109.54(13) . . . . ?
Si1 Sc1 C12 N1 34.47(10) . . . . ?
O1 Sc1 C12 C13 -66.76(19) . . . . ?
C16 Sc1 C12 C13 29.1(2) . . . . ?
N1 Sc1 C12 C13 98.0(2) . . . . ?
C1 Sc1 C12 C13 157.42(19) . . . . ?
C2 Sc1 C12 C13 146.20(17) . . . . ?
C5 Sc1 C12 C13 -168.87(19) . . . . ?
C3 Sc1 C12 C13 -177.95(17) . . . . ?
C4 Sc1 C12 C13 -152.48(17) . . . . ?
Si1 Sc1 C12 C13 132.5(2) . . . . ?
N1 C12 C13 C14 -34.0(3) . . . . ?
Sc1 C12 C13 C14 -111.2(2) . . . . ?
C12 C13 C14 C15 36.1(3) . . . . ?
C12 N1 C15 C14 2.1(3) . . . . ?
Si1 N1 C15 C14 -144.6(2) . . . . ?
Sc1 N1 C15 C14 78.3(3) . . . . ?
C13 C14 C15 N1 -23.2(3) . . . . ?
C17 Si2 C16 Sc1 82.8(2) . . . . ?
C18 Si2 C16 Sc1 -158.44(19) . . . . ?
C19 Si2 C16 Sc1 -39.4(3) . . . . ?
C12 Sc1 C16 Si2 -32.9(3) . . . . ?
O1 Sc1 C16 Si2 63.6(2) . . . . ?
N1 Sc1 C16 Si2 -69.8(2) . . . . ?
C1 Sc1 C16 Si2 -145.34(18) . . . . ?
C2 Sc1 C16 Si2 -163.8(2) . . . . ?
C5 Sc1 C16 Si2 -179.63(14) . . . . ?
C3 Sc1 C16 Si2 164.1(2) . . . . ?
C4 Sc1 C16 Si2 148.81(18) . . . . ?
Si1 Sc1 C16 Si2 -103.9(2) . . . . ?
C23 O1 C20 C21 7.9(3) . . . . ?
Sc1 O1 C20 C21 -176.08(19) . . . . ?
O1 C20 C21 C22 -28.5(3) . . . . ?
C20 C21 C22 C23 37.5(4) . . . . ?
C20 O1 C23 C22 15.7(4) . . . . ?
Sc1 O1 C23 C22 -160.4(2) . . . . ?
C21 C22 C23 O1 -32.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_g120704b
_database_code_depnum_ccdc_archive 'CCDC 1044842'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H52 N O Si3 Y'
_chemical_formula_sum            'C31 H52 N O Si3 Y'
_chemical_formula_weight         627.92

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'
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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   10.1323(4)
_cell_length_b                   11.1789(4)
_cell_length_c                   30.7457(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.195(4)
_cell_angle_gamma                90.00
_cell_volume                     3462.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    4353
_cell_measurement_theta_min      3.1611
_cell_measurement_theta_max      29.5272

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4692
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15358
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6443
_reflns_number_gt                4861
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0383P)²+0.9592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6443
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.26915(3) 0.33252(2) 0.623884(8) 0.02813(10) Uani 1 1 d . . .
Si1 Si 0.46475(8) 0.34295(7) 0.71288(2) 0.02900(19) Uani 1 1 d . . .
Si2 Si 0.04543(9) 0.59124(7) 0.59281(3) 0.0347(2) Uani 1 1 d . . .
Si3 Si 0.42181(9) 0.26449(8) 0.51247(3) 0.0351(2) Uani 1 1 d . . .
O1 O 0.0855(2) 0.21066(18) 0.60639(7) 0.0460(6) Uani 1 1 d . . .
N1 N 0.4763(2) 0.42554(19) 0.66274(7) 0.0295(5) Uani 1 1 d . . .
C1 C 0.3450(3) 0.2232(2) 0.69554(8) 0.0285(7) Uani 1 1 d . . .
C2 C 0.3776(3) 0.1218(2) 0.66880(9) 0.0292(7) Uani 1 1 d . . .
C3 C 0.4763(3) 0.1065(3) 0.64056(9) 0.0388(8) Uani 1 1 d . . .
H3 H 0.5360 0.1688 0.6365 0.047 Uiso 1 1 calc R . .
C4 C 0.4848(4) -0.0013(3) 0.61873(10) 0.0488(9) Uani 1 1 d . . .
H4 H 0.5513 -0.0111 0.5999 0.059 Uiso 1 1 calc R . .
C5 C 0.3988(4) -0.0941(3) 0.62382(11) 0.0500(9) Uani 1 1 d . . .
H5 H 0.4082 -0.1667 0.6090 0.060 Uiso 1 1 calc R . .
C6 C 0.2990(3) -0.0814(3) 0.65052(10) 0.0415(8) Uani 1 1 d . . .
H6 H 0.2394 -0.1445 0.6536 0.050 Uiso 1 1 calc R . .
C7 C 0.2870(3) 0.0263(2) 0.67304(9) 0.0303(7) Uani 1 1 d . . .
C8 C 0.1944(3) 0.0645(2) 0.70259(9) 0.0317(7) Uani 1 1 d . . .
C9 C 0.0861(3) 0.0064(3) 0.71777(11) 0.0428(8) Uani 1 1 d . . .
H9 H 0.0646 -0.0722 0.7087 0.051 Uiso 1 1 calc R . .
C10 C 0.0114(4) 0.0642(3) 0.74586(12) 0.0537(9) Uani 1 1 d . . .
H10 H -0.0609 0.0251 0.7564 0.064 Uiso 1 1 calc R . .
C11 C 0.0432(4) 0.1818(3) 0.75881(12) 0.0512(9) Uani 1 1 d . . .
H11 H -0.0094 0.2212 0.7778 0.061 Uiso 1 1 calc R . .
C12 C 0.1487(3) 0.2407(3) 0.74461(10) 0.0408(8) Uani 1 1 d . . .
H12 H 0.1680 0.3195 0.7539 0.049 Uiso 1 1 calc R . .
C13 C 0.2286(3) 0.1836(2) 0.71612(9) 0.0296(7) Uani 1 1 d . . .
C14 C 0.4051(3) 0.4449(3) 0.75421(9) 0.0422(8) Uani 1 1 d . . .
H14A H 0.4694 0.5084 0.7609 0.063 Uiso 1 1 calc R . .
H14B H 0.3941 0.4004 0.7806 0.063 Uiso 1 1 calc R . .
H14C H 0.3206 0.4794 0.7427 0.063 Uiso 1 1 calc R . .
C15 C 0.6306(3) 0.2836(3) 0.73454(11) 0.0455(8) Uani 1 1 d . . .
H15A H 0.6568 0.2213 0.7153 0.068 Uiso 1 1 calc R . .
H15B H 0.6261 0.2508 0.7635 0.068 Uiso 1 1 calc R . .
H15C H 0.6953 0.3479 0.7361 0.068 Uiso 1 1 calc R . .
C16 C 0.4621(3) 0.5589(2) 0.66333(10) 0.0426(8) Uani 1 1 d . . .
H16A H 0.4037 0.5834 0.6851 0.051 Uiso 1 1 calc R . .
H16B H 0.4251 0.5885 0.6346 0.051 Uiso 1 1 calc R . .
C17 C 0.6011(4) 0.6069(3) 0.67511(12) 0.0564(10) Uani 1 1 d . . .
H17A H 0.6115 0.6851 0.6615 0.068 Uiso 1 1 calc R . .
H17B H 0.6205 0.6151 0.7069 0.068 Uiso 1 1 calc R . .
C18 C 0.6915(4) 0.5154(3) 0.65761(12) 0.0565(10) Uani 1 1 d . . .
H18A H 0.7594 0.4888 0.6807 0.068 Uiso 1 1 calc R . .
H18B H 0.7356 0.5491 0.6335 0.068 Uiso 1 1 calc R . .
C19 C 0.6016(3) 0.4120(3) 0.64158(10) 0.0415(8) Uani 1 1 d . . .
H19A H 0.5826 0.4147 0.6097 0.050 Uiso 1 1 calc R . .
H19B H 0.6443 0.3355 0.6498 0.050 Uiso 1 1 calc R . .
C20 C 0.1289(3) 0.4975(3) 0.63658(9) 0.0392(8) Uani 1 1 d . . .
H20A H 0.0589 0.4658 0.6530 0.047 Uiso 1 1 calc R . .
H20B H 0.1822 0.5517 0.6564 0.047 Uiso 1 1 calc R . .
C21 C -0.0716(3) 0.4960(3) 0.55615(10) 0.0445(8) Uani 1 1 d . . .
H21A H -0.0224 0.4321 0.5439 0.067 Uiso 1 1 calc R . .
H21B H -0.1146 0.5447 0.5326 0.067 Uiso 1 1 calc R . .
H21C H -0.1382 0.4620 0.5729 0.067 Uiso 1 1 calc R . .
C22 C 0.1663(4) 0.6611(3) 0.55837(11) 0.0511(9) Uani 1 1 d . . .
H22A H 0.2312 0.7071 0.5769 0.077 Uiso 1 1 calc R . .
H22B H 0.1191 0.7134 0.5368 0.077 Uiso 1 1 calc R . .
H22C H 0.2110 0.5989 0.5436 0.077 Uiso 1 1 calc R . .
C23 C -0.0510(3) 0.7210(3) 0.61249(12) 0.0504(9) Uani 1 1 d . . .
H23A H -0.1102 0.6924 0.6330 0.076 Uiso 1 1 calc R . .
H23B H -0.1025 0.7584 0.5877 0.076 Uiso 1 1 calc R . .
H23C H 0.0102 0.7790 0.6269 0.076 Uiso 1 1 calc R . .
C24 C 0.3294(3) 0.3456(3) 0.55142(9) 0.0349(7) Uani 1 1 d . . .
H24A H 0.2427 0.3561 0.5344 0.042 Uiso 1 1 calc R . .
H24B H 0.3708 0.4248 0.5516 0.042 Uiso 1 1 calc R . .
C25 C 0.5999(3) 0.2422(3) 0.53422(10) 0.0505(9) Uani 1 1 d . . .
H25A H 0.6428 0.3195 0.5388 0.076 Uiso 1 1 calc R . .
H25B H 0.6444 0.1965 0.5133 0.076 Uiso 1 1 calc R . .
H25C H 0.6047 0.1992 0.5617 0.076 Uiso 1 1 calc R . .
C26 C 0.3466(4) 0.1146(3) 0.49898(12) 0.0585(10) Uani 1 1 d . . .
H26A H 0.3468 0.0678 0.5255 0.088 Uiso 1 1 calc R . .
H26B H 0.3978 0.0735 0.4787 0.088 Uiso 1 1 calc R . .
H26C H 0.2560 0.1248 0.4857 0.088 Uiso 1 1 calc R . .
C27 C 0.4250(4) 0.3449(3) 0.45862(10) 0.0569(10) Uani 1 1 d . . .
H27A H 0.3356 0.3492 0.4438 0.085 Uiso 1 1 calc R . .
H27B H 0.4815 0.3016 0.4405 0.085 Uiso 1 1 calc R . .
H27C H 0.4594 0.4251 0.4639 0.085 Uiso 1 1 calc R . .
C28 C 0.0811(5) 0.1220(4) 0.57196(16) 0.0875(10) Uani 1 1 d . . .
H28A H 0.1478 0.0598 0.5795 0.105 Uiso 1 1 calc R . .
H28B H 0.0992 0.1594 0.5444 0.105 Uiso 1 1 calc R . .
C29 C -0.0538(5) 0.0695(4) 0.56754(16) 0.0875(10) Uani 1 1 d . . .
H29A H -0.1117 0.1101 0.5446 0.105 Uiso 1 1 calc R . .
H29B H -0.0509 -0.0160 0.5606 0.105 Uiso 1 1 calc R . .
C30 C -0.1006(4) 0.0885(4) 0.61073(14) 0.0746(9) Uani 1 1 d . . .
H30A H -0.0720 0.0230 0.6307 0.090 Uiso 1 1 calc R . .
H30B H -0.1976 0.0942 0.6082 0.090 Uiso 1 1 calc R . .
C31 C -0.0374(4) 0.2055(4) 0.62669(15) 0.0746(9) Uani 1 1 d . . .
H31A H -0.0950 0.2733 0.6175 0.090 Uiso 1 1 calc R . .
H31B H -0.0195 0.2060 0.6587 0.090 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.322(2) . ?
Y1 C24 2.377(3) . ?
Y1 C20 2.386(3) . ?
Y1 N1 2.525(2) . ?
Y1 C1 2.564(3) . ?
Y1 C2 2.887(3) . ?
Y1 Si1 3.2027(8) . ?
Si1 N1 1.812(2) . ?
Si1 C1 1.846(3) . ?
Si1 C14 1.857(3) . ?
Si1 C15 1.862(3) . ?
Si2 C20 1.838(3) . ?
Si2 C22 1.873(3) . ?
Si2 C21 1.876(3) . ?
Si2 C23 1.884(3) . ?
Si3 C24 1.837(3) . ?
Si3 C26 1.869(3) . ?
Si3 C25 1.872(3) . ?
Si3 C27 1.887(3) . ?
O1 C28 1.448(5) . ?
O1 C31 1.452(4) . ?
N1 C19 1.495(4) . ?
N1 C16 1.498(3) . ?
C1 C2 1.459(4) . ?
C1 C13 1.466(4) . ?
C2 C3 1.404(4) . ?
C2 C7 1.423(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.377(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.401(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.439(4) . ?
C8 C9 1.398(4) . ?
C8 C13 1.427(4) . ?
C9 C10 1.370(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.401(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.367(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.408(4) . ?
C12 H12 0.9400 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.513(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.510(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.520(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 C29 1.481(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.473(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.514(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 C24 95.70(9) . . ?
O1 Y1 C20 90.84(10) . . ?
C24 Y1 C20 108.88(10) . . ?
O1 Y1 N1 162.92(7) . . ?
C24 Y1 N1 97.69(9) . . ?
C20 Y1 N1 94.80(9) . . ?
O1 Y1 C1 94.46(8) . . ?
C24 Y1 C1 138.70(10) . . ?
C20 Y1 C1 110.88(9) . . ?
N1 Y1 C1 68.46(8) . . ?
O1 Y1 C2 83.47(8) . . ?
C24 Y1 C2 112.05(9) . . ?
C20 Y1 C2 139.03(9) . . ?
N1 Y1 C2 81.70(8) . . ?
C1 Y1 C2 30.32(8) . . ?
O1 Y1 Si1 128.74(6) . . ?
C24 Y1 Si1 126.92(8) . . ?
C20 Y1 Si1 99.02(7) . . ?
N1 Y1 Si1 34.36(5) . . ?
C1 Y1 Si1 35.18(6) . . ?
C2 Y1 Si1 56.81(6) . . ?
N1 Si1 C1 102.99(11) . . ?
N1 Si1 C14 108.98(12) . . ?
C1 Si1 C14 112.98(14) . . ?
N1 Si1 C15 110.31(13) . . ?
C1 Si1 C15 112.65(14) . . ?
C14 Si1 C15 108.78(15) . . ?
N1 Si1 Y1 51.86(8) . . ?
C1 Si1 Y1 53.14(8) . . ?
C14 Si1 Y1 112.95(11) . . ?
C15 Si1 Y1 138.09(11) . . ?
C20 Si2 C22 111.99(16) . . ?
C20 Si2 C21 109.11(15) . . ?
C22 Si2 C21 107.82(15) . . ?
C20 Si2 C23 114.66(15) . . ?
C22 Si2 C23 104.69(15) . . ?
C21 Si2 C23 108.29(15) . . ?
C24 Si3 C26 111.24(16) . . ?
C24 Si3 C25 111.86(15) . . ?
C26 Si3 C25 108.34(17) . . ?
C24 Si3 C27 113.28(14) . . ?
C26 Si3 C27 106.10(17) . . ?
C25 Si3 C27 105.65(16) . . ?
C28 O1 C31 109.1(3) . . ?
C28 O1 Y1 122.1(2) . . ?
C31 O1 Y1 128.8(2) . . ?
C19 N1 C16 101.1(2) . . ?
C19 N1 Si1 117.04(19) . . ?
C16 N1 Si1 118.81(18) . . ?
C19 N1 Y1 117.01(16) . . ?
C16 N1 Y1 109.86(18) . . ?
Si1 N1 Y1 93.78(9) . . ?
C2 C1 C13 104.5(2) . . ?
C2 C1 Si1 123.0(2) . . ?
C13 C1 Si1 128.9(2) . . ?
C2 C1 Y1 87.21(15) . . ?
C13 C1 Y1 109.54(18) . . ?
Si1 C1 Y1 91.68(10) . . ?
C3 C2 C7 118.4(3) . . ?
C3 C2 C1 131.5(3) . . ?
C7 C2 C1 110.1(2) . . ?
C3 C2 Y1 93.63(18) . . ?
C7 C2 Y1 116.08(19) . . ?
C1 C2 Y1 62.47(14) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 C8 131.6(3) . . ?
C2 C7 C8 107.9(2) . . ?
C9 C8 C13 120.7(3) . . ?
C9 C8 C7 131.4(3) . . ?
C13 C8 C7 107.9(2) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 117.8(3) . . ?
C12 C13 C1 132.5(3) . . ?
C8 C13 C1 109.7(2) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
N1 C16 C17 105.5(3) . . ?
N1 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
N1 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
C18 C17 C16 105.0(3) . . ?
C18 C17 H17A 110.7 . . ?
C16 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 C19 105.3(3) . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C19 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
N1 C19 C18 106.8(3) . . ?
N1 C19 H19A 110.4 . . ?
C18 C19 H19A 110.4 . . ?
N1 C19 H19B 110.4 . . ?
C18 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
Si2 C20 Y1 123.78(14) . . ?
Si2 C20 H20A 106.4 . . ?
Y1 C20 H20A 106.4 . . ?
Si2 C20 H20B 106.4 . . ?
Y1 C20 H20B 106.4 . . ?
H20A C20 H20B 106.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 Y1 141.38(15) . . ?
Si3 C24 H24A 101.7 . . ?
Y1 C24 H24A 101.7 . . ?
Si3 C24 H24B 101.7 . . ?
Y1 C24 H24B 101.7 . . ?
H24A C24 H24B 104.7 . . ?
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 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 107.1(4) . . ?
O1 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
O1 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
C30 C29 C28 104.1(4) . . ?
C30 C29 H29A 110.9 . . ?
C28 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 109.0 . . ?
C29 C30 C31 104.5(3) . . ?
C29 C30 H30A 110.8 . . ?
C31 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
O1 C31 C30 104.3(3) . . ?
O1 C31 H31A 110.9 . . ?
C30 C31 H31A 110.9 . . ?
O1 C31 H31B 110.9 . . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Y1 Si1 N1 176.28(11) . . . . ?
C24 Y1 Si1 N1 36.64(13) . . . . ?
C20 Y1 Si1 N1 -85.30(12) . . . . ?
C1 Y1 Si1 N1 161.05(15) . . . . ?
C2 Y1 Si1 N1 130.63(12) . . . . ?
O1 Y1 Si1 C1 15.24(13) . . . . ?
C24 Y1 Si1 C1 -124.40(14) . . . . ?
C20 Y1 Si1 C1 113.65(13) . . . . ?
N1 Y1 Si1 C1 -161.05(15) . . . . ?
C2 Y1 Si1 C1 -30.41(13) . . . . ?
O1 Y1 Si1 C14 -87.02(13) . . . . ?
C24 Y1 Si1 C14 133.33(13) . . . . ?
C20 Y1 Si1 C14 11.39(13) . . . . ?
N1 Y1 Si1 C14 96.69(14) . . . . ?
C1 Y1 Si1 C14 -102.26(15) . . . . ?
C2 Y1 Si1 C14 -132.68(13) . . . . ?
O1 Y1 Si1 C15 98.64(17) . . . . ?
C24 Y1 Si1 C15 -41.00(18) . . . . ?
C20 Y1 Si1 C15 -162.94(17) . . . . ?
N1 Y1 Si1 C15 -77.64(18) . . . . ?
C1 Y1 Si1 C15 83.41(19) . . . . ?
C2 Y1 Si1 C15 52.99(17) . . . . ?
C24 Y1 O1 C28 33.2(3) . . . . ?
C20 Y1 O1 C28 142.2(3) . . . . ?
N1 Y1 O1 C28 -108.3(4) . . . . ?
C1 Y1 O1 C28 -106.8(3) . . . . ?
C2 Y1 O1 C28 -78.5(3) . . . . ?
Si1 Y1 O1 C28 -115.5(3) . . . . ?
C24 Y1 O1 C31 -148.5(3) . . . . ?
C20 Y1 O1 C31 -39.5(3) . . . . ?
N1 Y1 O1 C31 70.0(4) . . . . ?
C1 Y1 O1 C31 71.6(3) . . . . ?
C2 Y1 O1 C31 99.9(3) . . . . ?
Si1 Y1 O1 C31 62.8(3) . . . . ?
C1 Si1 N1 C19 -107.5(2) . . . . ?
C14 Si1 N1 C19 132.3(2) . . . . ?
C15 Si1 N1 C19 12.9(2) . . . . ?
Y1 Si1 N1 C19 -123.0(2) . . . . ?
C1 Si1 N1 C16 130.6(2) . . . . ?
C14 Si1 N1 C16 10.4(3) . . . . ?
C15 Si1 N1 C16 -108.9(2) . . . . ?
Y1 Si1 N1 C16 115.1(2) . . . . ?
C1 Si1 N1 Y1 15.47(12) . . . . ?
C14 Si1 N1 Y1 -104.73(13) . . . . ?
C15 Si1 N1 Y1 135.91(12) . . . . ?
O1 Y1 N1 C19 113.1(3) . . . . ?
C24 Y1 N1 C19 -28.2(2) . . . . ?
C20 Y1 N1 C19 -138.0(2) . . . . ?
C1 Y1 N1 C19 111.4(2) . . . . ?
C2 Y1 N1 C19 83.1(2) . . . . ?
Si1 Y1 N1 C19 123.0(2) . . . . ?
O1 Y1 N1 C16 -132.4(3) . . . . ?
C24 Y1 N1 C16 86.28(19) . . . . ?
C20 Y1 N1 C16 -23.54(19) . . . . ?
C1 Y1 N1 C16 -134.11(19) . . . . ?
C2 Y1 N1 C16 -162.43(18) . . . . ?
Si1 Y1 N1 C16 -122.5(2) . . . . ?
O1 Y1 N1 Si1 -9.9(3) . . . . ?
C24 Y1 N1 Si1 -151.22(10) . . . . ?
C20 Y1 N1 Si1 98.96(11) . . . . ?
C1 Y1 N1 Si1 -11.61(9) . . . . ?
C2 Y1 N1 Si1 -39.93(9) . . . . ?
N1 Si1 C1 C2 72.6(2) . . . . ?
C14 Si1 C1 C2 -170.0(2) . . . . ?
C15 Si1 C1 C2 -46.3(3) . . . . ?
Y1 Si1 C1 C2 87.8(2) . . . . ?
N1 Si1 C1 C13 -132.2(2) . . . . ?
C14 Si1 C1 C13 -14.8(3) . . . . ?
C15 Si1 C1 C13 109.0(3) . . . . ?
Y1 Si1 C1 C13 -117.0(3) . . . . ?
N1 Si1 C1 Y1 -15.20(12) . . . . ?
C14 Si1 C1 Y1 102.20(13) . . . . ?
C15 Si1 C1 Y1 -134.03(13) . . . . ?
O1 Y1 C1 C2 68.93(17) . . . . ?
C24 Y1 C1 C2 -34.9(2) . . . . ?
C20 Y1 C1 C2 161.54(17) . . . . ?
N1 Y1 C1 C2 -111.57(18) . . . . ?
Si1 Y1 C1 C2 -122.9(2) . . . . ?
O1 Y1 C1 C13 -35.46(18) . . . . ?
C24 Y1 C1 C13 -139.33(19) . . . . ?
C20 Y1 C1 C13 57.1(2) . . . . ?
N1 Y1 C1 C13 144.04(19) . . . . ?
C2 Y1 C1 C13 -104.4(2) . . . . ?
Si1 Y1 C1 C13 132.7(2) . . . . ?
O1 Y1 C1 Si1 -168.13(10) . . . . ?
C24 Y1 C1 Si1 88.00(16) . . . . ?
C20 Y1 C1 Si1 -75.53(13) . . . . ?
N1 Y1 C1 Si1 11.37(9) . . . . ?
C2 Y1 C1 Si1 122.9(2) . . . . ?
C13 C1 C2 C3 178.0(3) . . . . ?
Si1 C1 C2 C3 -21.7(4) . . . . ?
Y1 C1 C2 C3 68.5(3) . . . . ?
C13 C1 C2 C7 -0.2(3) . . . . ?
Si1 C1 C2 C7 160.1(2) . . . . ?
Y1 C1 C2 C7 -109.7(2) . . . . ?
C13 C1 C2 Y1 109.5(2) . . . . ?
Si1 C1 C2 Y1 -90.19(18) . . . . ?
O1 Y1 C2 C3 113.73(18) . . . . ?
C24 Y1 C2 C3 20.2(2) . . . . ?
C20 Y1 C2 C3 -162.55(18) . . . . ?
N1 Y1 C2 C3 -74.77(18) . . . . ?
C1 Y1 C2 C3 -135.7(3) . . . . ?
Si1 Y1 C2 C3 -100.42(18) . . . . ?
O1 Y1 C2 C7 -10.39(19) . . . . ?
C24 Y1 C2 C7 -103.9(2) . . . . ?
C20 Y1 C2 C7 73.3(2) . . . . ?
N1 Y1 C2 C7 161.1(2) . . . . ?
C1 Y1 C2 C7 100.2(3) . . . . ?
Si1 Y1 C2 C7 135.5(2) . . . . ?
O1 Y1 C2 C1 -110.55(17) . . . . ?
C24 Y1 C2 C1 155.93(17) . . . . ?
C20 Y1 C2 C1 -26.8(2) . . . . ?
N1 Y1 C2 C1 60.95(17) . . . . ?
Si1 Y1 C2 C1 35.30(15) . . . . ?
C7 C2 C3 C4 -1.7(4) . . . . ?
C1 C2 C3 C4 -179.8(3) . . . . ?
Y1 C2 C3 C4 -124.1(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C5 C6 C7 C2 -0.6(5) . . . . ?
C5 C6 C7 C8 180.0(3) . . . . ?
C3 C2 C7 C6 1.9(4) . . . . ?
C1 C2 C7 C6 -179.6(3) . . . . ?
Y1 C2 C7 C6 112.1(3) . . . . ?
C3 C2 C7 C8 -178.5(3) . . . . ?
C1 C2 C7 C8 0.0(3) . . . . ?
Y1 C2 C7 C8 -68.4(2) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C2 C7 C8 C9 179.7(3) . . . . ?
C6 C7 C8 C13 179.8(3) . . . . ?
C2 C7 C8 C13 0.3(3) . . . . ?
C13 C8 C9 C10 0.2(5) . . . . ?
C7 C8 C9 C10 -179.1(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 C8 0.7(4) . . . . ?
C11 C12 C13 C1 179.4(3) . . . . ?
C9 C8 C13 C12 -0.9(4) . . . . ?
C7 C8 C13 C12 178.6(3) . . . . ?
C9 C8 C13 C1 -179.9(3) . . . . ?
C7 C8 C13 C1 -0.5(3) . . . . ?
C2 C1 C13 C12 -178.4(3) . . . . ?
Si1 C1 C13 C12 22.9(5) . . . . ?
Y1 C1 C13 C12 -86.2(3) . . . . ?
C2 C1 C13 C8 0.4(3) . . . . ?
Si1 C1 C13 C8 -158.3(2) . . . . ?
Y1 C1 C13 C8 92.6(2) . . . . ?
C19 N1 C16 C17 -40.1(3) . . . . ?
Si1 N1 C16 C17 89.5(3) . . . . ?
Y1 N1 C16 C17 -164.4(2) . . . . ?
N1 C16 C17 C18 29.5(3) . . . . ?
C16 C17 C18 C19 -6.8(4) . . . . ?
C16 N1 C19 C18 35.8(3) . . . . ?
Si1 N1 C19 C18 -94.8(3) . . . . ?
Y1 N1 C19 C18 155.1(2) . . . . ?
C17 C18 C19 N1 -18.3(3) . . . . ?
C22 Si2 C20 Y1 -57.4(2) . . . . ?
C21 Si2 C20 Y1 61.9(2) . . . . ?
C23 Si2 C20 Y1 -176.47(16) . . . . ?
O1 Y1 C20 Si2 -80.50(18) . . . . ?
C24 Y1 C20 Si2 15.8(2) . . . . ?
N1 Y1 C20 Si2 115.64(18) . . . . ?
C1 Y1 C20 Si2 -175.60(16) . . . . ?
C2 Y1 C20 Si2 -161.49(13) . . . . ?
Si1 Y1 C20 Si2 150.00(17) . . . . ?
C26 Si3 C24 Y1 62.4(3) . . . . ?
C25 Si3 C24 Y1 -58.9(3) . . . . ?
C27 Si3 C24 Y1 -178.2(2) . . . . ?
O1 Y1 C24 Si3 -83.9(3) . . . . ?
C20 Y1 C24 Si3 -176.8(2) . . . . ?
N1 Y1 C24 Si3 85.4(3) . . . . ?
C1 Y1 C24 Si3 19.5(3) . . . . ?
C2 Y1 C24 Si3 1.3(3) . . . . ?
Si1 Y1 C24 Si3 65.6(3) . . . . ?
C31 O1 C28 C29 6.2(5) . . . . ?
Y1 O1 C28 C29 -175.2(3) . . . . ?
O1 C28 C29 C30 -24.7(5) . . . . ?
C28 C29 C30 C31 33.0(5) . . . . ?
C28 O1 C31 C30 14.2(4) . . . . ?
Y1 O1 C31 C30 -164.3(2) . . . . ?
C29 C30 C31 O1 -29.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_g120704c
_database_code_depnum_ccdc_archive 'CCDC 1044843'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H52 Lu N O Si3'
_chemical_formula_sum            'C31 H52 Lu N O Si3'
_chemical_formula_weight         713.98

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'
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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   10.0861(5)
_cell_length_b                   11.1647(6)
_cell_length_c                   30.639(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.377(5)
_cell_angle_gamma                90.00
_cell_volume                     3428.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    4754
_cell_measurement_theta_min      3.1327
_cell_measurement_theta_max      29.5022

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    3.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4692
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14287
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6386
_reflns_number_gt                5306
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+123.3332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6386
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.2001
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.27025(5) 0.33279(5) 0.624085(17) 0.02523(19) Uani 1 1 d . . .
Si1 Si 0.4634(4) 0.3410(3) 0.71206(11) 0.0275(8) Uani 1 1 d . . .
Si2 Si 0.0480(4) 0.5884(4) 0.59257(13) 0.0334(8) Uani 1 1 d . . .
Si3 Si 0.4208(4) 0.2643(4) 0.51350(12) 0.0336(9) Uani 1 1 d . . .
O1 O 0.0914(10) 0.2104(9) 0.6074(4) 0.045(3) Uani 1 1 d . . .
N1 N 0.4752(11) 0.4232(10) 0.6619(4) 0.031(2) Uani 1 1 d . . .
C1 C 0.3452(14) 0.2174(13) 0.6935(4) 0.035(4) Uani 1 1 d . . .
C2 C 0.3778(11) 0.1264(13) 0.6703(4) 0.031(3) Uani 1 1 d . . .
C3 C 0.4755(16) 0.1031(14) 0.6399(5) 0.041(4) Uani 1 1 d . . .
H3 H 0.5341 0.1650 0.6340 0.049 Uiso 1 1 calc R . .
C4 C 0.4857(16) -0.0052(15) 0.6196(5) 0.047(4) Uani 1 1 d . . .
H4 H 0.5542 -0.0156 0.6015 0.056 Uiso 1 1 calc R . .
C5 C 0.4021(16) -0.0981(13) 0.6243(5) 0.046(4) Uani 1 1 d . . .
H5 H 0.4120 -0.1699 0.6090 0.055 Uiso 1 1 calc R . .
C6 C 0.3008(13) -0.0875(13) 0.6519(5) 0.036(3) Uani 1 1 d . . .
H6 H 0.2439 -0.1520 0.6564 0.043 Uiso 1 1 calc R . .
C7 C 0.2877(13) 0.0234(12) 0.6727(4) 0.031(3) Uani 1 1 d . . .
C8 C 0.1950(13) 0.0620(12) 0.7029(4) 0.033(3) Uani 1 1 d . . .
C9 C 0.0883(14) 0.0028(13) 0.7185(5) 0.041(3) Uani 1 1 d . . .
H9 H 0.0679 -0.0765 0.7098 0.049 Uiso 1 1 calc R . .
C10 C 0.0120(18) 0.0613(15) 0.7469(6) 0.055(4) Uani 1 1 d . . .
H10 H -0.0597 0.0220 0.7579 0.066 Uiso 1 1 calc R . .
C11 C 0.0432(16) 0.1791(15) 0.7590(5) 0.049(4) Uani 1 1 d . . .
H11 H -0.0099 0.2184 0.7779 0.059 Uiso 1 1 calc R . .
C12 C 0.1478(14) 0.2402(14) 0.7446(5) 0.040(3) Uani 1 1 d . . .
H12 H 0.1667 0.3193 0.7538 0.049 Uiso 1 1 calc R . .
C13 C 0.2270(13) 0.1820(11) 0.7155(4) 0.028(3) Uani 1 1 d . . .
C14 C 0.4028(16) 0.4422(14) 0.7537(5) 0.043(4) Uani 1 1 d . . .
H14A H 0.4650 0.5081 0.7596 0.065 Uiso 1 1 calc R . .
H14B H 0.3961 0.3979 0.7806 0.065 Uiso 1 1 calc R . .
H14C H 0.3158 0.4735 0.7427 0.065 Uiso 1 1 calc R . .
C15 C 0.6299(15) 0.2810(14) 0.7336(5) 0.044(4) Uani 1 1 d . . .
H15A H 0.6519 0.2137 0.7157 0.066 Uiso 1 1 calc R . .
H15B H 0.6279 0.2547 0.7637 0.066 Uiso 1 1 calc R . .
H15C H 0.6966 0.3432 0.7326 0.066 Uiso 1 1 calc R . .
C16 C 0.4629(16) 0.5582(12) 0.6632(5) 0.042(4) Uani 1 1 d . . .
H16A H 0.4251 0.5890 0.6345 0.050 Uiso 1 1 calc R . .
H16B H 0.4053 0.5825 0.6853 0.050 Uiso 1 1 calc R . .
C17 C 0.6007(18) 0.6040(15) 0.6746(6) 0.060(5) Uani 1 1 d . . .
H17A H 0.6211 0.6114 0.7065 0.072 Uiso 1 1 calc R . .
H17B H 0.6112 0.6827 0.6613 0.072 Uiso 1 1 calc R . .
C18 C 0.6914(16) 0.5129(16) 0.6566(6) 0.054(4) Uani 1 1 d . . .
H18A H 0.7604 0.4863 0.6796 0.065 Uiso 1 1 calc R . .
H18B H 0.7350 0.5475 0.6325 0.065 Uiso 1 1 calc R . .
C19 C 0.6022(14) 0.4086(15) 0.6403(5) 0.044(4) Uani 1 1 d . . .
H19A H 0.5830 0.4112 0.6082 0.053 Uiso 1 1 calc R . .
H19B H 0.6454 0.3321 0.6486 0.053 Uiso 1 1 calc R . .
C20 C 0.1324(14) 0.4928(14) 0.6367(4) 0.037(3) Uani 1 1 d . . .
H20A H 0.0620 0.4605 0.6529 0.044 Uiso 1 1 calc R . .
H20B H 0.1856 0.5468 0.6569 0.044 Uiso 1 1 calc R . .
C21 C -0.0687(15) 0.4935(15) 0.5562(5) 0.045(4) Uani 1 1 d . . .
H21A H -0.0195 0.4290 0.5442 0.068 Uiso 1 1 calc R . .
H21B H -0.1116 0.5419 0.5324 0.068 Uiso 1 1 calc R . .
H21C H -0.1360 0.4602 0.5730 0.068 Uiso 1 1 calc R . .
C22 C 0.1664(16) 0.6589(14) 0.5578(5) 0.045(4) Uani 1 1 d . . .
H22A H 0.2086 0.7275 0.5730 0.067 Uiso 1 1 calc R . .
H22B H 0.1182 0.6849 0.5302 0.067 Uiso 1 1 calc R . .
H22C H 0.2341 0.6012 0.5519 0.067 Uiso 1 1 calc R . .
C23 C -0.0488(16) 0.7180(14) 0.6127(6) 0.050(4) Uani 1 1 d . . .
H23A H -0.1075 0.6890 0.6334 0.074 Uiso 1 1 calc R . .
H23B H -0.1015 0.7554 0.5880 0.074 Uiso 1 1 calc R . .
H23C H 0.0128 0.7762 0.6271 0.074 Uiso 1 1 calc R . .
C24 C 0.3289(13) 0.3457(12) 0.5531(4) 0.030(3) Uani 1 1 d . . .
H24A H 0.2418 0.3573 0.5361 0.036 Uiso 1 1 calc R . .
H24B H 0.3714 0.4247 0.5535 0.036 Uiso 1 1 calc R . .
C25 C 0.6011(15) 0.2408(16) 0.5349(5) 0.048(4) Uani 1 1 d . . .
H25A H 0.6460 0.3176 0.5380 0.072 Uiso 1 1 calc R . .
H25B H 0.6435 0.1910 0.5145 0.072 Uiso 1 1 calc R . .
H25C H 0.6067 0.2015 0.5633 0.072 Uiso 1 1 calc R . .
C26 C 0.3466(19) 0.1147(16) 0.4995(6) 0.061(5) Uani 1 1 d . . .
H26A H 0.3575 0.0636 0.5252 0.092 Uiso 1 1 calc R . .
H26B H 0.3913 0.0787 0.4763 0.092 Uiso 1 1 calc R . .
H26C H 0.2524 0.1237 0.4896 0.092 Uiso 1 1 calc R . .
C27 C 0.4228(17) 0.3460(17) 0.4595(5) 0.054(4) Uani 1 1 d . . .
H27A H 0.3354 0.3409 0.4429 0.080 Uiso 1 1 calc R . .
H27B H 0.4885 0.3095 0.4428 0.080 Uiso 1 1 calc R . .
H27C H 0.4457 0.4294 0.4651 0.080 Uiso 1 1 calc R . .
C28 C 0.094(2) 0.133(2) 0.5714(7) 0.080(5) Uani 1 1 d . . .
H28A H 0.1649 0.0726 0.5773 0.096 Uiso 1 1 calc R . .
H28B H 0.1087 0.1771 0.5448 0.096 Uiso 1 1 calc R . .
C29 C -0.050(2) 0.070(2) 0.5663(7) 0.080(5) Uani 1 1 d . . .
H29A H -0.1099 0.1098 0.5434 0.096 Uiso 1 1 calc R . .
H29B H -0.0431 -0.0147 0.5592 0.096 Uiso 1 1 calc R . .
C30 C -0.0957(17) 0.0873(19) 0.6102(7) 0.068(4) Uani 1 1 d . . .
H30A H -0.0658 0.0209 0.6298 0.081 Uiso 1 1 calc R . .
H30B H -0.1933 0.0918 0.6078 0.081 Uiso 1 1 calc R . .
C31 C -0.0331(17) 0.2058(18) 0.6276(7) 0.068(4) Uani 1 1 d . . .
H31A H -0.0907 0.2740 0.6184 0.081 Uiso 1 1 calc R . .
H31B H -0.0161 0.2052 0.6597 0.081 Uiso 1 1 calc R . .


_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
Lu1 O1 2.275(10) . ?
Lu1 C24 2.321(12) . ?
Lu1 C20 2.322(14) . ?
Lu1 N1 2.469(11) . ?
Lu1 C1 2.529(12) . ?
Lu1 C2 2.855(12) . ?
Lu1 Si1 3.147(3) . ?
Si1 N1 1.806(11) . ?
Si1 C14 1.858(15) . ?
Si1 C15 1.860(15) . ?
Si1 C1 1.870(13) . ?
Si2 C20 1.853(14) . ?
Si2 C21 1.860(16) . ?
Si2 C22 1.862(15) . ?
Si2 C23 1.887(15) . ?
Si3 C24 1.845(13) . ?
Si3 C26 1.861(18) . ?
Si3 C25 1.882(15) . ?
Si3 C27 1.891(16) . ?
O1 C28 1.41(2) . ?
O1 C31 1.46(2) . ?
N1 C16 1.513(17) . ?
N1 C19 1.515(17) . ?
C1 C2 1.30(2) . ?
C1 C13 1.487(18) . ?
C2 C3 1.452(19) . ?
C2 C7 1.473(18) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.35(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.40(2) . ?
C5 H5 0.9400 . ?
C6 C7 1.405(19) . ?
C6 H6 0.9400 . ?
C7 C8 1.45(2) . ?
C8 C9 1.392(19) . ?
C8 C13 1.421(18) . ?
C9 C10 1.39(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.37(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.419(19) . ?
C12 H12 0.9400 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.49(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.51(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.52(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 C29 1.60(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.48(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.54(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 C24 96.1(4) . . ?
O1 Lu1 C20 91.4(5) . . ?
C24 Lu1 C20 109.1(5) . . ?
O1 Lu1 N1 162.1(4) . . ?
C24 Lu1 N1 97.3(4) . . ?
C20 Lu1 N1 95.3(5) . . ?
O1 Lu1 C1 92.2(4) . . ?
C24 Lu1 C1 137.4(5) . . ?
C20 Lu1 C1 112.4(5) . . ?
N1 Lu1 C1 70.0(4) . . ?
O1 Lu1 C2 82.8(4) . . ?
C24 Lu1 C2 113.1(4) . . ?
C20 Lu1 C2 137.7(4) . . ?
N1 Lu1 C2 81.1(4) . . ?
C1 Lu1 C2 27.1(4) . . ?
O1 Lu1 Si1 127.5(3) . . ?
C24 Lu1 Si1 127.1(3) . . ?
C20 Lu1 Si1 99.2(3) . . ?
N1 Lu1 Si1 34.9(3) . . ?
C1 Lu1 Si1 36.5(3) . . ?
C2 Lu1 Si1 55.5(3) . . ?
N1 Si1 C14 109.5(6) . . ?
N1 Si1 C15 110.1(7) . . ?
C14 Si1 C15 109.1(7) . . ?
N1 Si1 C1 102.5(5) . . ?
C14 Si1 C1 114.3(7) . . ?
C15 Si1 C1 111.2(7) . . ?
N1 Si1 Lu1 51.6(4) . . ?
C14 Si1 Lu1 112.8(5) . . ?
C15 Si1 Lu1 137.9(5) . . ?
C1 Si1 Lu1 53.5(4) . . ?
C20 Si2 C21 108.6(7) . . ?
C20 Si2 C22 112.9(7) . . ?
C21 Si2 C22 107.5(7) . . ?
C20 Si2 C23 114.6(7) . . ?
C21 Si2 C23 108.5(7) . . ?
C22 Si2 C23 104.5(8) . . ?
C24 Si3 C26 112.1(7) . . ?
C24 Si3 C25 112.1(7) . . ?
C26 Si3 C25 107.7(8) . . ?
C24 Si3 C27 113.1(7) . . ?
C26 Si3 C27 105.9(9) . . ?
C25 Si3 C27 105.6(7) . . ?
C28 O1 C31 113.7(14) . . ?
C28 O1 Lu1 117.6(11) . . ?
C31 O1 Lu1 128.6(11) . . ?
C16 N1 C19 101.2(11) . . ?
C16 N1 Si1 118.0(9) . . ?
C19 N1 Si1 117.2(9) . . ?
C16 N1 Lu1 110.7(9) . . ?
C19 N1 Lu1 117.1(8) . . ?
Si1 N1 Lu1 93.5(4) . . ?
C2 C1 C13 107.7(11) . . ?
C2 C1 Si1 123.4(11) . . ?
C13 C1 Si1 125.0(10) . . ?
C2 C1 Lu1 90.5(8) . . ?
C13 C1 Lu1 109.7(9) . . ?
Si1 C1 Lu1 90.0(5) . . ?
C1 C2 C3 136.0(13) . . ?
C1 C2 C7 112.8(11) . . ?
C3 C2 C7 111.0(13) . . ?
C1 C2 Lu1 62.4(7) . . ?
C3 C2 Lu1 94.2(8) . . ?
C7 C2 Lu1 116.9(8) . . ?
C4 C3 C2 122.7(14) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C5 C4 C3 123.3(15) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C4 C5 C6 120.2(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 117.3(13) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C6 C7 C8 130.5(13) . . ?
C6 C7 C2 125.2(13) . . ?
C8 C7 C2 104.2(12) . . ?
C9 C8 C13 121.1(14) . . ?
C9 C8 C7 130.9(13) . . ?
C13 C8 C7 108.0(12) . . ?
C10 C9 C8 119.6(14) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.2(15) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 122.9(16) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C11 C12 C13 118.8(14) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C8 118.4(13) . . ?
C12 C13 C1 134.4(13) . . ?
C8 C13 C1 107.3(12) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
C17 C16 N1 105.8(13) . . ?
C17 C16 H16A 110.6 . . ?
N1 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
N1 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 105.7(13) . . ?
C16 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
C16 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 C19 105.9(13) . . ?
C17 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
N1 C19 C18 105.8(13) . . ?
N1 C19 H19A 110.6 . . ?
C18 C19 H19A 110.6 . . ?
N1 C19 H19B 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
Si2 C20 Lu1 123.9(7) . . ?
Si2 C20 H20A 106.4 . . ?
Lu1 C20 H20A 106.4 . . ?
Si2 C20 H20B 106.4 . . ?
Lu1 C20 H20B 106.4 . . ?
H20A C20 H20B 106.4 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 Lu1 141.7(7) . . ?
Si3 C24 H24A 101.6 . . ?
Lu1 C24 H24A 101.6 . . ?
Si3 C24 H24B 101.6 . . ?
Lu1 C24 H24B 101.6 . . ?
H24A C24 H24B 104.6 . . ?
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 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 104.4(17) . . ?
O1 C28 H28A 110.9 . . ?
C29 C28 H28A 110.9 . . ?
O1 C28 H28B 110.9 . . ?
C29 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
C30 C29 C28 103.2(15) . . ?
C30 C29 H29A 111.1 . . ?
C28 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C29 C30 C31 105.4(16) . . ?
C29 C30 H30A 110.7 . . ?
C31 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C31 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
O1 C31 C30 102.9(16) . . ?
O1 C31 H31A 111.2 . . ?
C30 C31 H31A 111.2 . . ?
O1 C31 H31B 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Lu1 Si1 N1 174.9(6) . . . . ?
C24 Lu1 Si1 N1 36.5(6) . . . . ?
C20 Lu1 Si1 N1 -86.1(6) . . . . ?
C1 Lu1 Si1 N1 158.4(8) . . . . ?
C2 Lu1 Si1 N1 130.9(6) . . . . ?
O1 Lu1 Si1 C14 -87.7(7) . . . . ?
C24 Lu1 Si1 C14 133.9(7) . . . . ?
C20 Lu1 Si1 C14 11.3(7) . . . . ?
N1 Lu1 Si1 C14 97.5(7) . . . . ?
C1 Lu1 Si1 C14 -104.1(9) . . . . ?
C2 Lu1 Si1 C14 -131.6(6) . . . . ?
O1 Lu1 Si1 C15 97.9(9) . . . . ?
C24 Lu1 Si1 C15 -40.5(9) . . . . ?
C20 Lu1 Si1 C15 -163.1(8) . . . . ?
N1 Lu1 Si1 C15 -77.0(9) . . . . ?
C1 Lu1 Si1 C15 81.4(10) . . . . ?
C2 Lu1 Si1 C15 54.0(8) . . . . ?
O1 Lu1 Si1 C1 16.4(7) . . . . ?
C24 Lu1 Si1 C1 -122.0(8) . . . . ?
C20 Lu1 Si1 C1 115.4(7) . . . . ?
N1 Lu1 Si1 C1 -158.4(8) . . . . ?
C2 Lu1 Si1 C1 -27.5(7) . . . . ?
C24 Lu1 O1 C28 28.5(13) . . . . ?
C20 Lu1 O1 C28 137.9(13) . . . . ?
N1 Lu1 O1 C28 -109.6(16) . . . . ?
C1 Lu1 O1 C28 -109.6(13) . . . . ?
C2 Lu1 O1 C28 -84.1(13) . . . . ?
Si1 Lu1 O1 C28 -119.3(12) . . . . ?
C24 Lu1 O1 C31 -147.2(13) . . . . ?
C20 Lu1 O1 C31 -37.8(13) . . . . ?
N1 Lu1 O1 C31 74.7(18) . . . . ?
C1 Lu1 O1 C31 74.7(13) . . . . ?
C2 Lu1 O1 C31 100.2(13) . . . . ?
Si1 Lu1 O1 C31 65.0(13) . . . . ?
C14 Si1 N1 C16 11.6(12) . . . . ?
C15 Si1 N1 C16 -108.4(11) . . . . ?
C1 Si1 N1 C16 133.3(11) . . . . ?
Lu1 Si1 N1 C16 115.7(11) . . . . ?
C14 Si1 N1 C19 132.9(10) . . . . ?
C15 Si1 N1 C19 12.9(12) . . . . ?
C1 Si1 N1 C19 -105.4(11) . . . . ?
Lu1 Si1 N1 C19 -123.0(11) . . . . ?
C14 Si1 N1 Lu1 -104.1(6) . . . . ?
C15 Si1 N1 Lu1 136.0(6) . . . . ?
C1 Si1 N1 Lu1 17.6(7) . . . . ?
O1 Lu1 N1 C16 -135.1(13) . . . . ?
C24 Lu1 N1 C16 86.8(9) . . . . ?
C20 Lu1 N1 C16 -23.3(9) . . . . ?
C1 Lu1 N1 C16 -135.2(10) . . . . ?
C2 Lu1 N1 C16 -160.8(9) . . . . ?
Si1 Lu1 N1 C16 -121.7(10) . . . . ?
O1 Lu1 N1 C19 109.6(14) . . . . ?
C24 Lu1 N1 C19 -28.4(10) . . . . ?
C20 Lu1 N1 C19 -138.5(10) . . . . ?
C1 Lu1 N1 C19 109.6(11) . . . . ?
C2 Lu1 N1 C19 84.0(10) . . . . ?
Si1 Lu1 N1 C19 123.0(12) . . . . ?
O1 Lu1 N1 Si1 -13.4(15) . . . . ?
C24 Lu1 N1 Si1 -151.4(5) . . . . ?
C20 Lu1 N1 Si1 98.5(5) . . . . ?
C1 Lu1 N1 Si1 -13.4(5) . . . . ?
C2 Lu1 N1 Si1 -39.1(5) . . . . ?
N1 Si1 C1 C2 73.5(12) . . . . ?
C14 Si1 C1 C2 -168.1(11) . . . . ?
C15 Si1 C1 C2 -44.1(13) . . . . ?
Lu1 Si1 C1 C2 90.6(11) . . . . ?
N1 Si1 C1 C13 -131.4(11) . . . . ?
C14 Si1 C1 C13 -13.0(14) . . . . ?
C15 Si1 C1 C13 111.0(13) . . . . ?
Lu1 Si1 C1 C13 -114.3(14) . . . . ?
N1 Si1 C1 Lu1 -17.1(6) . . . . ?
C14 Si1 C1 Lu1 101.2(6) . . . . ?
C15 Si1 C1 Lu1 -134.7(6) . . . . ?
O1 Lu1 C1 C2 69.5(8) . . . . ?
C24 Lu1 C1 C2 -31.9(11) . . . . ?
C20 Lu1 C1 C2 162.0(8) . . . . ?
N1 Lu1 C1 C2 -110.5(9) . . . . ?
Si1 Lu1 C1 C2 -123.4(11) . . . . ?
O1 Lu1 C1 C13 -39.5(10) . . . . ?
C24 Lu1 C1 C13 -140.9(9) . . . . ?
C20 Lu1 C1 C13 53.0(10) . . . . ?
N1 Lu1 C1 C13 140.5(10) . . . . ?
C2 Lu1 C1 C13 -109.0(12) . . . . ?
Si1 Lu1 C1 C13 127.6(13) . . . . ?
O1 Lu1 C1 Si1 -167.0(6) . . . . ?
C24 Lu1 C1 Si1 91.6(8) . . . . ?
C20 Lu1 C1 Si1 -74.6(7) . . . . ?
N1 Lu1 C1 Si1 13.0(5) . . . . ?
C2 Lu1 C1 Si1 123.4(11) . . . . ?
C13 C1 C2 C3 175.9(15) . . . . ?
Si1 C1 C2 C3 -25(2) . . . . ?
Lu1 C1 C2 C3 65.0(17) . . . . ?
C13 C1 C2 C7 1.3(15) . . . . ?
Si1 C1 C2 C7 160.1(9) . . . . ?
Lu1 C1 C2 C7 -109.5(9) . . . . ?
C13 C1 C2 Lu1 110.8(10) . . . . ?
Si1 C1 C2 Lu1 -90.4(9) . . . . ?
O1 Lu1 C2 C1 -109.3(9) . . . . ?
C24 Lu1 C2 C1 157.1(8) . . . . ?
C20 Lu1 C2 C1 -25.2(11) . . . . ?
N1 Lu1 C2 C1 63.0(8) . . . . ?
Si1 Lu1 C2 C1 37.0(8) . . . . ?
O1 Lu1 C2 C3 109.8(9) . . . . ?
C24 Lu1 C2 C3 16.3(10) . . . . ?
C20 Lu1 C2 C3 -166.0(9) . . . . ?
N1 Lu1 C2 C3 -77.9(9) . . . . ?
C1 Lu1 C2 C3 -140.8(14) . . . . ?
Si1 Lu1 C2 C3 -103.8(9) . . . . ?
O1 Lu1 C2 C7 -6.3(10) . . . . ?
C24 Lu1 C2 C7 -99.9(10) . . . . ?
C20 Lu1 C2 C7 77.8(13) . . . . ?
N1 Lu1 C2 C7 166.0(11) . . . . ?
C1 Lu1 C2 C7 103.0(13) . . . . ?
Si1 Lu1 C2 C7 140.0(11) . . . . ?
C1 C2 C3 C4 -179.4(16) . . . . ?
C7 C2 C3 C4 -5(2) . . . . ?
Lu1 C2 C3 C4 -125.8(14) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 C8 -179.5(14) . . . . ?
C5 C6 C7 C2 -5(2) . . . . ?
C1 C2 C7 C6 -178.3(13) . . . . ?
C3 C2 C7 C6 5.7(18) . . . . ?
Lu1 C2 C7 C6 112.2(13) . . . . ?
C1 C2 C7 C8 -2.4(15) . . . . ?
C3 C2 C7 C8 -178.3(11) . . . . ?
Lu1 C2 C7 C8 -71.8(11) . . . . ?
C6 C7 C8 C9 -4(2) . . . . ?
C2 C7 C8 C9 -179.2(14) . . . . ?
C6 C7 C8 C13 178.1(13) . . . . ?
C2 C7 C8 C13 2.4(13) . . . . ?
C13 C8 C9 C10 0(2) . . . . ?
C7 C8 C9 C10 -178.6(15) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C8 -1(2) . . . . ?
C11 C12 C13 C1 -179.8(14) . . . . ?
C9 C8 C13 C12 0.3(19) . . . . ?
C7 C8 C13 C12 179.0(12) . . . . ?
C9 C8 C13 C1 179.7(12) . . . . ?
C7 C8 C13 C1 -1.7(14) . . . . ?
C2 C1 C13 C12 179.4(14) . . . . ?
Si1 C1 C13 C12 21(2) . . . . ?
Lu1 C1 C13 C12 -83.5(16) . . . . ?
C2 C1 C13 C8 0.2(14) . . . . ?
Si1 C1 C13 C8 -158.1(10) . . . . ?
Lu1 C1 C13 C8 97.3(10) . . . . ?
C19 N1 C16 C17 -39.6(15) . . . . ?
Si1 N1 C16 C17 89.6(13) . . . . ?
Lu1 N1 C16 C17 -164.5(10) . . . . ?
N1 C16 C17 C18 29.4(17) . . . . ?
C16 C17 C18 C19 -7.1(19) . . . . ?
C16 N1 C19 C18 34.7(15) . . . . ?
Si1 N1 C19 C18 -95.1(13) . . . . ?
Lu1 N1 C19 C18 155.0(10) . . . . ?
C17 C18 C19 N1 -17.7(18) . . . . ?
C21 Si2 C20 Lu1 62.4(10) . . . . ?
C22 Si2 C20 Lu1 -56.7(11) . . . . ?
C23 Si2 C20 Lu1 -176.2(8) . . . . ?
O1 Lu1 C20 Si2 -81.7(9) . . . . ?
C24 Lu1 C20 Si2 15.2(10) . . . . ?
N1 Lu1 C20 Si2 114.9(9) . . . . ?
C1 Lu1 C20 Si2 -174.6(7) . . . . ?
C2 Lu1 C20 Si2 -162.5(6) . . . . ?
Si1 Lu1 C20 Si2 149.9(8) . . . . ?
C26 Si3 C24 Lu1 61.8(13) . . . . ?
C25 Si3 C24 Lu1 -59.4(13) . . . . ?
C27 Si3 C24 Lu1 -178.6(11) . . . . ?
O1 Lu1 C24 Si3 -82.3(11) . . . . ?
C20 Lu1 C24 Si3 -175.9(10) . . . . ?
N1 Lu1 C24 Si3 85.8(11) . . . . ?
C1 Lu1 C24 Si3 17.6(15) . . . . ?
C2 Lu1 C24 Si3 2.4(12) . . . . ?
Si1 Lu1 C24 Si3 65.7(12) . . . . ?
C31 O1 C28 C29 2(2) . . . . ?
Lu1 O1 C28 C29 -174.7(11) . . . . ?
O1 C28 C29 C30 -21(2) . . . . ?
C28 C29 C30 C31 31(2) . . . . ?
C28 O1 C31 C30 18(2) . . . . ?
Lu1 O1 C31 C30 -166.6(10) . . . . ?
C29 C30 C31 O1 -30.6(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.897
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.227
