# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_dm11320
_database_code_depnum_ccdc_archive 'CCDC 1041234'
_audit_update_record             
;
2014-12-27 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H49 B N O Sc Si2'
_chemical_formula_weight         467.58

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'
B B 0.0013 0.0007 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.945(2)
_cell_length_b                   13.877(3)
_cell_length_c                   19.505(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.922(4)
_cell_angle_gamma                90.00
_cell_volume                     2960.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    3498
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.31

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9043
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19868
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.56
_reflns_number_total             6792
_reflns_number_gt                4446
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0667P)²+0.0000P] 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         6792
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc -0.04321(4) -0.07468(4) -0.24717(2) 0.01969(13) Uani 1 1 d . . .
Si1 Si 0.19268(7) -0.13488(6) -0.11539(4) 0.02559(19) Uani 1 1 d . . .
Si2 Si 0.03168(8) -0.25492(6) -0.38146(4) 0.0312(2) Uani 1 1 d . . .
B1 B -0.2154(3) 0.0286(2) -0.32128(16) 0.0258(7) Uani 1 1 d . . .
N1 N -0.3281(2) -0.00336(18) -0.35256(12) 0.0331(6) Uani 1 1 d . . .
O1 O -0.16008(16) -0.13360(12) -0.17080(8) 0.0243(4) Uani 1 1 d . . .
C1 C -0.0928(2) 0.02245(19) -0.35671(13) 0.0258(6) Uani 1 1 d . . .
H1 H -0.0888 -0.0098 -0.4024 0.031 Uiso 1 1 calc R . .
C2 C 0.0123(3) 0.0628(2) -0.32688(14) 0.0291(6) Uani 1 1 d . . .
C3 C 0.0125(3) 0.1019(2) -0.26021(15) 0.0334(7) Uani 1 1 d . . .
H3 H 0.0912 0.1258 -0.2389 0.040 Uiso 1 1 calc R . .
C4 C -0.0938(3) 0.10583(19) -0.22211(14) 0.0291(6) Uani 1 1 d . . .
C5 C -0.2028(2) 0.06659(18) -0.24795(13) 0.0246(6) Uani 1 1 d . . .
H5 H -0.2744 0.0624 -0.2176 0.029 Uiso 1 1 calc R . .
C7 C 0.1325(3) 0.0596(2) -0.36360(16) 0.0415(8) Uani 1 1 d . . .
H7A H 0.1195 0.0820 -0.4109 0.062 Uiso 1 1 calc R . .
H7B H 0.1634 -0.0067 -0.3638 0.062 Uiso 1 1 calc R . .
H7C H 0.1923 0.1014 -0.3397 0.062 Uiso 1 1 calc R . .
C6 C -0.0853(3) 0.1521(2) -0.15183(15) 0.0408(8) Uani 1 1 d . . .
H6A H -0.1560 0.1328 -0.1255 0.061 Uiso 1 1 calc R . .
H6B H -0.0845 0.2224 -0.1568 0.061 Uiso 1 1 calc R . .
H6C H -0.0100 0.1311 -0.1277 0.061 Uiso 1 1 calc R . .
C8 C -0.4463(3) 0.0141(2) -0.32251(16) 0.0387(7) Uani 1 1 d . . .
H8A H -0.5057 0.0341 -0.3592 0.046 Uiso 1 1 calc R . .
H8B H -0.4380 0.0677 -0.2892 0.046 Uiso 1 1 calc R . .
C9 C -0.4947(4) -0.0725(3) -0.2870(2) 0.0678(12) Uani 1 1 d . . .
H9A H -0.4365 -0.0924 -0.2505 0.102 Uiso 1 1 calc R . .
H9B H -0.5059 -0.1251 -0.3201 0.102 Uiso 1 1 calc R . .
H9C H -0.5733 -0.0567 -0.2672 0.102 Uiso 1 1 calc R . .
C10 C -0.3349(3) -0.0437(3) -0.42163(16) 0.0418(8) Uani 1 1 d . . .
H10A H -0.4081 -0.0854 -0.4263 0.050 Uiso 1 1 calc R . .
H10B H -0.2621 -0.0846 -0.4283 0.050 Uiso 1 1 calc R . .
C11 C -0.3414(3) 0.0331(3) -0.47725(17) 0.0519(9) Uani 1 1 d . . .
H11A H -0.2679 0.0735 -0.4738 0.078 Uiso 1 1 calc R . .
H11B H -0.4139 0.0733 -0.4713 0.078 Uiso 1 1 calc R . .
H11C H -0.3465 0.0022 -0.5224 0.078 Uiso 1 1 calc R . .
C16 C -0.0587(3) -0.2062(2) -0.31178(13) 0.0290(6) Uani 1 1 d . . .
H16A H -0.0603 -0.2594 -0.2780 0.035 Uiso 1 1 calc R . .
H16B H -0.1428 -0.2027 -0.3320 0.035 Uiso 1 1 calc R . .
C19 C 0.0124(3) -0.1817(2) -0.46192(15) 0.0432(8) Uani 1 1 d . . .
H19A H 0.0540 -0.1196 -0.4557 0.065 Uiso 1 1 calc R . .
H19B H -0.0748 -0.1707 -0.4720 0.065 Uiso 1 1 calc R . .
H19C H 0.0480 -0.2165 -0.5001 0.065 Uiso 1 1 calc R . .
C17 C 0.1977(3) -0.2601(4) -0.35748(19) 0.0703(13) Uani 1 1 d . . .
H17A H 0.2096 -0.2976 -0.3152 0.105 Uiso 1 1 calc R . .
H17B H 0.2289 -0.1946 -0.3501 0.105 Uiso 1 1 calc R . .
H17C H 0.2419 -0.2908 -0.3945 0.105 Uiso 1 1 calc R . .
C18 C -0.0174(4) -0.3812(2) -0.40410(18) 0.0538(10) Uani 1 1 d . . .
H18A H -0.1038 -0.3811 -0.4189 0.081 Uiso 1 1 calc R . .
H18B H -0.0058 -0.4228 -0.3638 0.081 Uiso 1 1 calc R . .
H18C H 0.0320 -0.4054 -0.4414 0.081 Uiso 1 1 calc R . .
C12 C 0.1406(3) -0.0937(3) -0.19971(15) 0.0492(9) Uani 1 1 d . . .
H12A H 0.1828 -0.1367 -0.2318 0.059 Uiso 1 1 calc R . .
H12B H 0.1797 -0.0298 -0.2045 0.059 Uiso 1 1 calc R . .
C13 C 0.1666(4) -0.0387(4) -0.0499(2) 0.0759(14) Uani 1 1 d . . .
H13A H 0.0789 -0.0250 -0.0482 0.114 Uiso 1 1 calc R . .
H13B H 0.2103 0.0200 -0.0625 0.114 Uiso 1 1 calc R . .
H13C H 0.1969 -0.0609 -0.0048 0.114 Uiso 1 1 calc R . .
C15 C 0.3604(3) -0.1596(2) -0.11130(16) 0.0409(8) Uani 1 1 d . . .
H15A H 0.4051 -0.1001 -0.1205 0.061 Uiso 1 1 calc R . .
H15B H 0.3798 -0.2082 -0.1457 0.061 Uiso 1 1 calc R . .
H15C H 0.3842 -0.1836 -0.0655 0.061 Uiso 1 1 calc R . .
C14 C 0.1126(4) -0.2472(3) -0.0901(3) 0.0898(17) Uani 1 1 d . . .
H14A H 0.1254 -0.2973 -0.1246 0.135 Uiso 1 1 calc R . .
H14B H 0.0250 -0.2343 -0.0871 0.135 Uiso 1 1 calc R . .
H14C H 0.1455 -0.2691 -0.0455 0.135 Uiso 1 1 calc R . .
C23 C -0.1873(3) -0.0882(2) -0.10573(14) 0.0354(7) Uani 1 1 d . . .
H23A H -0.2398 -0.0308 -0.1133 0.042 Uiso 1 1 calc R . .
H23B H -0.1110 -0.0681 -0.0810 0.042 Uiso 1 1 calc R . .
C22 C -0.2522(4) -0.1629(3) -0.06626(17) 0.0543(10) Uani 1 1 d . . .
H22A H -0.1937 -0.2016 -0.0379 0.065 Uiso 1 1 calc R . .
H22B H -0.3122 -0.1330 -0.0359 0.065 Uiso 1 1 calc R . .
C21 C -0.3144(3) -0.2234(2) -0.11909(16) 0.0423(8) Uani 1 1 d . . .
H21A H -0.3948 -0.1957 -0.1331 0.051 Uiso 1 1 calc R . .
H21B H -0.3268 -0.2897 -0.1019 0.051 Uiso 1 1 calc R . .
C20 C -0.2296(3) -0.2230(2) -0.17745(14) 0.0329(7) Uani 1 1 d . . .
H20A H -0.1743 -0.2794 -0.1748 0.039 Uiso 1 1 calc R . .
H20B H -0.2762 -0.2248 -0.2218 0.039 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 O1 2.1568(17) . ?
Sc1 C12 2.202(3) . ?
Sc1 C16 2.221(3) . ?
Sc1 C3 2.539(3) . ?
Sc1 C2 2.547(3) . ?
Sc1 C1 2.569(3) . ?
Sc1 C4 2.615(3) . ?
Sc1 C5 2.626(3) . ?
Sc1 B1 2.741(3) . ?
Si1 C12 1.815(3) . ?
Si1 C14 1.862(4) . ?
Si1 C15 1.866(3) . ?
Si1 C13 1.876(4) . ?
Si2 C16 1.837(3) . ?
Si2 C17 1.862(4) . ?
Si2 C19 1.875(3) . ?
Si2 C18 1.881(4) . ?
B1 N1 1.428(4) . ?
B1 C5 1.526(4) . ?
B1 C1 1.532(4) . ?
N1 C8 1.458(4) . ?
N1 C10 1.459(4) . ?
O1 C23 1.457(3) . ?
O1 C20 1.459(3) . ?
C1 C2 1.389(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.409(4) . ?
C2 C7 1.520(4) . ?
C3 C4 1.402(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.391(4) . ?
C4 C6 1.514(4) . ?
C5 H5 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.492(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.522(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 C22 1.487(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C21 1.477(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 C20 1.493(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 C12 102.65(10) . . ?
O1 Sc1 C16 92.55(8) . . ?
C12 Sc1 C16 101.04(13) . . ?
O1 Sc1 C3 125.79(8) . . ?
C12 Sc1 C3 86.48(13) . . ?
C16 Sc1 C3 138.59(9) . . ?
O1 Sc1 C2 149.83(8) . . ?
C12 Sc1 C2 96.49(11) . . ?
C16 Sc1 C2 106.52(10) . . ?
C3 Sc1 C2 32.16(9) . . ?
O1 Sc1 C1 131.27(8) . . ?
C12 Sc1 C1 125.25(11) . . ?
C16 Sc1 C1 87.09(9) . . ?
C3 Sc1 C1 56.99(9) . . ?
C2 Sc1 C1 31.51(9) . . ?
O1 Sc1 C4 95.73(8) . . ?
C12 Sc1 C4 103.42(13) . . ?
C16 Sc1 C4 151.71(10) . . ?
C3 Sc1 C4 31.52(9) . . ?
C2 Sc1 C4 56.84(9) . . ?
C1 Sc1 C4 67.21(9) . . ?
O1 Sc1 C5 82.94(8) . . ?
C12 Sc1 C5 133.64(12) . . ?
C16 Sc1 C5 124.89(10) . . ?
C3 Sc1 C5 56.01(9) . . ?
C2 Sc1 C5 67.01(9) . . ?
C1 Sc1 C5 58.76(8) . . ?
C4 Sc1 C5 30.78(8) . . ?
O1 Sc1 B1 98.59(8) . . ?
C12 Sc1 B1 152.45(13) . . ?
C16 Sc1 B1 95.30(10) . . ?
C3 Sc1 B1 66.78(10) . . ?
C2 Sc1 B1 57.33(9) . . ?
C1 Sc1 B1 33.34(9) . . ?
C4 Sc1 B1 56.74(9) . . ?
C5 Sc1 B1 32.96(8) . . ?
C12 Si1 C14 111.6(2) . . ?
C12 Si1 C15 112.02(14) . . ?
C14 Si1 C15 107.78(16) . . ?
C12 Si1 C13 110.0(2) . . ?
C14 Si1 C13 109.4(2) . . ?
C15 Si1 C13 105.90(17) . . ?
C16 Si2 C17 111.93(15) . . ?
C16 Si2 C19 111.80(13) . . ?
C17 Si2 C19 108.20(18) . . ?
C16 Si2 C18 111.12(14) . . ?
C17 Si2 C18 107.0(2) . . ?
C19 Si2 C18 106.56(16) . . ?
N1 B1 C5 123.9(3) . . ?
N1 B1 C1 123.1(3) . . ?
C5 B1 C1 112.9(2) . . ?
N1 B1 Sc1 129.2(2) . . ?
C5 B1 Sc1 69.37(15) . . ?
C1 B1 Sc1 67.16(14) . . ?
B1 N1 C8 122.8(2) . . ?
B1 N1 C10 122.1(2) . . ?
C8 N1 C10 114.6(2) . . ?
C23 O1 C20 108.91(19) . . ?
C23 O1 Sc1 125.52(15) . . ?
C20 O1 Sc1 125.50(14) . . ?
C2 C1 B1 120.9(3) . . ?
C2 C1 Sc1 73.38(15) . . ?
B1 C1 Sc1 79.50(15) . . ?
C2 C1 H1 119.5 . . ?
B1 C1 H1 119.5 . . ?
Sc1 C1 H1 119.5 . . ?
C1 C2 C3 121.2(2) . . ?
C1 C2 C7 120.6(3) . . ?
C3 C2 C7 118.1(3) . . ?
C1 C2 Sc1 75.11(15) . . ?
C3 C2 Sc1 73.61(16) . . ?
C7 C2 Sc1 119.58(19) . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 Sc1 77.22(17) . . ?
C2 C3 Sc1 74.23(16) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
Sc1 C3 H3 119.0 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 C6 121.3(3) . . ?
C3 C4 C6 118.0(3) . . ?
C5 C4 Sc1 75.03(15) . . ?
C3 C4 Sc1 71.26(16) . . ?
C6 C4 Sc1 124.66(19) . . ?
C4 C5 B1 121.6(2) . . ?
C4 C5 Sc1 74.19(15) . . ?
B1 C5 Sc1 77.67(15) . . ?
C4 C5 H5 119.2 . . ?
B1 C5 H5 119.2 . . ?
Sc1 C5 H5 119.2 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C8 C9 112.7(3) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 112.9(3) . . ?
N1 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
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 . . ?
Si2 C16 Sc1 133.60(15) . . ?
Si2 C16 H16A 103.8 . . ?
Sc1 C16 H16A 103.8 . . ?
Si2 C16 H16B 103.8 . . ?
Sc1 C16 H16B 103.8 . . ?
H16A C16 H16B 105.4 . . ?
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 . . ?
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 . . ?
Si1 C12 Sc1 132.31(17) . . ?
Si1 C12 H12A 104.2 . . ?
Sc1 C12 H12A 104.2 . . ?
Si1 C12 H12B 104.2 . . ?
Sc1 C12 H12B 104.2 . . ?
H12A C12 H12B 105.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
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 . . ?
O1 C23 C22 105.3(2) . . ?
O1 C23 H23A 110.7 . . ?
C22 C23 H23A 110.7 . . ?
O1 C23 H23B 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
C21 C22 C23 104.6(3) . . ?
C21 C22 H22A 110.8 . . ?
C23 C22 H22A 110.8 . . ?
C21 C22 H22B 110.8 . . ?
C23 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C22 C21 C20 104.2(2) . . ?
C22 C21 H21A 110.9 . . ?
C20 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
C20 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
O1 C20 C21 105.7(2) . . ?
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 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_mo_dm11230_0m
_database_code_depnum_ccdc_archive 'CCDC 1041235'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H49 B Lu N O Si2'
_chemical_formula_sum            'C23 H49 B Lu N O Si2'
_chemical_formula_weight         597.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9985(9)
_cell_length_b                   14.0655(11)
_cell_length_c                   19.6993(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.8000(10)
_cell_angle_gamma                90
_cell_volume                     3046.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    133.5
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1102 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.6620.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21338
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5621
_reflns_number_total             6608
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0109P)²+2.8781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0459
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C16(H16A,H16B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.45759(2) 0.92526(2) 0.25166(2) 0.02329(4) Uani 1 1 d . . . . .
N1 N 0.1724(2) 1.00148(17) 0.14628(12) 0.0373(5) Uani 1 1 d . . . . .
O1 O 0.33486(16) 0.86916(12) 0.33150(8) 0.0294(4) Uani 1 1 d . . . . .
Si1 Si 0.69580(7) 0.86501(5) 0.38402(4) 0.03225(16) Uani 1 1 d . . . . .
Si2 Si 0.53101(7) 0.73881(6) 0.11895(4) 0.03679(17) Uani 1 1 d . . . . .
B1 B 0.2853(3) 1.0337(2) 0.17626(15) 0.0309(6) Uani 1 1 d . . . . .
C1 C 0.4069(2) 1.02691(19) 0.14056(13) 0.0311(5) Uani 1 1 d . . . . .
H1 H 0.4095 0.9956 0.0951 0.037 Uiso 1 1 calc R . . . .
C2 C 0.5128(2) 1.06681(19) 0.16893(14) 0.0353(6) Uani 1 1 d . . . . .
C3 C 0.5133(3) 1.1068(2) 0.23439(15) 0.0386(6) Uani 1 1 d . . . . .
H3 H 0.5917 1.1314 0.2546 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4079(3) 1.11073(18) 0.27343(14) 0.0345(6) Uani 1 1 d . . . . .
C5 C 0.2986(2) 1.07247(18) 0.24882(13) 0.0309(5) Uani 1 1 d . . . . .
H5 H 0.2270 1.0709 0.2789 0.037 Uiso 1 1 calc R . . . .
C6 C 0.4177(3) 1.1567(2) 0.34322(15) 0.0472(7) Uani 1 1 d . . . . .
H6A H 0.3426 1.1453 0.3674 0.071 Uiso 1 1 calc GR . . . .
H6B H 0.4302 1.2253 0.3382 0.071 Uiso 1 1 calc GR . . . .
H6C H 0.4867 1.1292 0.3691 0.071 Uiso 1 1 calc GR . . . .
C7 C 0.6313(3) 1.0635(2) 0.13161(17) 0.0485(8) Uani 1 1 d . . . . .
H7A H 0.6763 1.0058 0.1446 0.073 Uiso 1 1 calc GR . . . .
H7B H 0.6803 1.1195 0.1436 0.073 Uiso 1 1 calc GR . . . .
H7C H 0.6138 1.0629 0.0825 0.073 Uiso 1 1 calc GR . . . .
C8 C 0.0555(3) 1.0170(2) 0.17744(16) 0.0438(7) Uani 1 1 d . . . . .
H8A H -0.0058 1.0339 0.1416 0.053 Uiso 1 1 calc R . . . .
H8B H 0.0629 1.0714 0.2091 0.053 Uiso 1 1 calc R . . . .
C9 C 0.0111(4) 0.9315(3) 0.2156(2) 0.0711(11) Uani 1 1 d . . . . .
H9A H 0.0008 0.8778 0.1843 0.107 Uiso 1 1 calc GR . . . .
H9B H -0.0671 0.9464 0.2357 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.0706 0.9148 0.2517 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.1645(3) 0.9597(3) 0.07840(15) 0.0486(8) Uani 1 1 d . . . . .
H10A H 0.0918 0.9183 0.0750 0.058 Uiso 1 1 calc R . . . .
H10B H 0.2369 0.9194 0.0719 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1565(3) 1.0333(3) 0.02190(17) 0.0624(10) Uani 1 1 d . . . . .
H11A H 0.0844 1.0731 0.0276 0.094 Uiso 1 1 calc GR . . . .
H11B H 0.1505 1.0010 -0.0222 0.094 Uiso 1 1 calc GR . . . .
H11C H 0.2296 1.0733 0.0239 0.094 Uiso 1 1 calc GR . . . .
C12 C 0.6512(3) 0.9108(3) 0.30046(15) 0.0473(8) Uani 1 1 d . . . . .
H12A H 0.6971 0.8722 0.2680 0.057 Uiso 1 1 calc R . . . .
H12B H 0.6864 0.9755 0.2988 0.057 Uiso 1 1 calc R . . . .
C13 C 0.6634(4) 0.9541(4) 0.4512(2) 0.0814(14) Uani 1 1 d . . . . .
H13A H 0.7045 1.0140 0.4410 0.122 Uiso 1 1 calc GR . . . .
H13B H 0.6931 0.9301 0.4954 0.122 Uiso 1 1 calc GR . . . .
H13C H 0.5754 0.9649 0.4525 0.122 Uiso 1 1 calc GR . . . .
C14 C 0.6127(3) 0.7524(3) 0.4023(3) 0.0823(14) Uani 1 1 d . . . . .
H14A H 0.5257 0.7658 0.4055 0.123 Uiso 1 1 calc GR . . . .
H14B H 0.6438 0.7256 0.4454 0.123 Uiso 1 1 calc GR . . . .
H14C H 0.6252 0.7067 0.3656 0.123 Uiso 1 1 calc GR . . . .
C15 C 0.8630(3) 0.8394(2) 0.39197(17) 0.0499(8) Uani 1 1 d . . . . .
H15A H 0.8852 0.7934 0.3571 0.075 Uiso 1 1 calc GR . . . .
H15B H 0.8824 0.8130 0.4370 0.075 Uiso 1 1 calc GR . . . .
H15C H 0.9088 0.8984 0.3859 0.075 Uiso 1 1 calc GR . . . .
C16 C 0.4399(3) 0.78684(19) 0.18767(13) 0.0335(6) Uani 1 1 d . . . . .
H16A H 0.4397 0.7353 0.2219 0.040 Uiso 1 1 calc R . . . .
H16B H 0.3561 0.7891 0.1680 0.040 Uiso 1 1 calc R . . . .
C17 C 0.6956(3) 0.7323(4) 0.1442(2) 0.0875(16) Uani 1 1 d . . . . .
H17A H 0.7266 0.7966 0.1533 0.131 Uiso 1 1 calc GR . . . .
H17B H 0.7408 0.7037 0.1073 0.131 Uiso 1 1 calc GR . . . .
H17C H 0.7059 0.6934 0.1853 0.131 Uiso 1 1 calc GR . . . .
C18 C 0.4807(4) 0.6151(2) 0.09347(17) 0.0567(9) Uani 1 1 d . . . . .
H18A H 0.4886 0.5726 0.1328 0.085 Uiso 1 1 calc GR . . . .
H18B H 0.5318 0.5917 0.0572 0.085 Uiso 1 1 calc GR . . . .
H18C H 0.3956 0.6168 0.0772 0.085 Uiso 1 1 calc GR . . . .
C19 C 0.5147(3) 0.8142(2) 0.04085(15) 0.0537(9) Uani 1 1 d . . . . .
H19A H 0.4282 0.8239 0.0295 0.081 Uiso 1 1 calc GR . . . .
H19B H 0.5535 0.7823 0.0030 0.081 Uiso 1 1 calc GR . . . .
H19C H 0.5538 0.8759 0.0492 0.081 Uiso 1 1 calc GR . . . .
C20 C 0.2696(3) 0.7787(2) 0.32670(14) 0.0394(6) Uani 1 1 d . . . . .
H20A H 0.3273 0.7247 0.3291 0.047 Uiso 1 1 calc R . . . .
H20B H 0.2216 0.7748 0.2834 0.047 Uiso 1 1 calc R . . . .
C21 C 0.1882(3) 0.7770(3) 0.38535(17) 0.0576(10) Uani 1 1 d . . . . .
H21A H 0.1048 0.7967 0.3712 0.069 Uiso 1 1 calc R . . . .
H21B H 0.1848 0.7123 0.4051 0.069 Uiso 1 1 calc R . . . .
C22 C 0.2410(4) 0.8441(3) 0.43463(17) 0.0678(12) Uani 1 1 d . . . . .
H22A H 0.2987 0.8113 0.4663 0.081 Uiso 1 1 calc R . . . .
H22B H 0.1765 0.8740 0.4613 0.081 Uiso 1 1 calc R . . . .
C23 C 0.3049(3) 0.9165(2) 0.39493(14) 0.0442(7) Uani 1 1 d . . . . .
H23A H 0.2517 0.9722 0.3859 0.053 Uiso 1 1 calc R . . . .
H23B H 0.3796 0.9382 0.4196 0.053 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 2.2474(16) . ?
Lu1 B1 2.819(3) . ?
Lu1 C1 2.659(2) . ?
Lu1 C2 2.655(3) . ?
Lu1 C3 2.650(3) . ?
Lu1 C4 2.702(3) . ?
Lu1 C5 2.710(2) . ?
Lu1 C12 2.317(3) . ?
Lu1 C16 2.324(3) . ?
N1 B1 1.432(4) . ?
N1 C8 1.459(3) . ?
N1 C10 1.461(4) . ?
O1 C20 1.462(3) . ?
O1 C23 1.463(3) . ?
Si1 C12 1.821(3) . ?
Si1 C13 1.865(4) . ?
Si1 C14 1.869(4) . ?
Si1 C15 1.876(3) . ?
Si2 C16 1.838(2) . ?
Si2 C17 1.864(4) . ?
Si2 C18 1.889(3) . ?
Si2 C19 1.873(3) . ?
B1 C1 1.533(4) . ?
B1 C5 1.532(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.394(4) . ?
C2 C3 1.407(4) . ?
C2 C7 1.517(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.412(4) . ?
C4 C5 1.391(4) . ?
C4 C6 1.520(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.507(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.483(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.462(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.475(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 B1 98.64(8) . . ?
O1 Lu1 C1 130.52(7) . . ?
O1 Lu1 C2 147.85(8) . . ?
O1 Lu1 C3 125.06(8) . . ?
O1 Lu1 C4 95.69(7) . . ?
O1 Lu1 C5 83.18(7) . . ?
O1 Lu1 C12 104.08(9) . . ?
O1 Lu1 C16 92.51(7) . . ?
C1 Lu1 B1 32.33(8) . . ?
C1 Lu1 C4 64.74(8) . . ?
C1 Lu1 C5 56.87(8) . . ?
C2 Lu1 B1 55.50(9) . . ?
C2 Lu1 C1 30.42(8) . . ?
C2 Lu1 C4 54.88(8) . . ?
C2 Lu1 C5 64.80(8) . . ?
C3 Lu1 B1 64.22(9) . . ?
C3 Lu1 C1 54.52(9) . . ?
C3 Lu1 C2 30.75(9) . . ?
C3 Lu1 C4 30.57(9) . . ?
C3 Lu1 C5 54.04(8) . . ?
C4 Lu1 B1 54.92(9) . . ?
C4 Lu1 C5 29.78(8) . . ?
C5 Lu1 B1 32.11(8) . . ?
C12 Lu1 B1 149.25(11) . . ?
C12 Lu1 C1 123.70(10) . . ?
C12 Lu1 C2 95.47(10) . . ?
C12 Lu1 C3 85.67(11) . . ?
C12 Lu1 C4 101.90(11) . . ?
C12 Lu1 C5 131.25(11) . . ?
C12 Lu1 C16 102.22(11) . . ?
C16 Lu1 B1 97.14(9) . . ?
C16 Lu1 C1 89.56(9) . . ?
C16 Lu1 C2 108.18(9) . . ?
C16 Lu1 C3 138.86(9) . . ?
C16 Lu1 C4 151.75(9) . . ?
C16 Lu1 C5 125.88(9) . . ?
B1 N1 C8 122.9(2) . . ?
B1 N1 C10 122.1(2) . . ?
C8 N1 C10 114.7(2) . . ?
C20 O1 Lu1 124.38(14) . . ?
C20 O1 C23 109.14(19) . . ?
C23 O1 Lu1 126.47(15) . . ?
C12 Si1 C13 110.57(19) . . ?
C12 Si1 C14 110.76(19) . . ?
C12 Si1 C15 112.29(14) . . ?
C13 Si1 C14 109.1(2) . . ?
C13 Si1 C15 106.18(17) . . ?
C14 Si1 C15 107.77(16) . . ?
C16 Si2 C17 111.62(15) . . ?
C16 Si2 C18 111.87(14) . . ?
C16 Si2 C19 110.89(13) . . ?
C17 Si2 C18 107.4(2) . . ?
C17 Si2 C19 108.3(2) . . ?
C19 Si2 C18 106.47(16) . . ?
N1 B1 Lu1 127.28(19) . . ?
N1 B1 C1 123.3(3) . . ?
N1 B1 C5 123.6(2) . . ?
C1 B1 Lu1 68.08(14) . . ?
C5 B1 Lu1 70.02(14) . . ?
C5 B1 C1 113.1(2) . . ?
Lu1 C1 H1 119.3 . . ?
B1 C1 Lu1 79.59(15) . . ?
B1 C1 H1 119.3 . . ?
C2 C1 Lu1 74.66(15) . . ?
C2 C1 B1 121.4(2) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 Lu1 74.92(14) . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 C7 120.9(3) . . ?
C3 C2 Lu1 74.43(15) . . ?
C3 C2 C7 118.6(3) . . ?
C7 C2 Lu1 119.39(18) . . ?
Lu1 C3 H3 118.8 . . ?
C2 C3 Lu1 74.82(15) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(3) . . ?
C4 C3 Lu1 76.75(15) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 Lu1 72.69(16) . . ?
C3 C4 C6 118.2(3) . . ?
C5 C4 Lu1 75.40(15) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 C6 121.0(3) . . ?
C6 C4 Lu1 123.05(18) . . ?
Lu1 C5 H5 119.4 . . ?
B1 C5 Lu1 77.87(14) . . ?
B1 C5 H5 119.4 . . ?
C4 C5 Lu1 74.81(15) . . ?
C4 C5 B1 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
N1 C8 C9 113.3(3) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
N1 C10 C11 113.4(3) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Lu1 C12 H12A 105.1 . . ?
Lu1 C12 H12B 105.1 . . ?
Si1 C12 Lu1 128.62(16) . . ?
Si1 C12 H12A 105.1 . . ?
Si1 C12 H12B 105.1 . . ?
H12A C12 H12B 105.9 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Lu1 C16 H16A 104.2 . . ?
Lu1 C16 H16B 104.2 . . ?
Si2 C16 Lu1 132.01(14) . . ?
Si2 C16 H16A 104.2 . . ?
Si2 C16 H16B 104.2 . . ?
H16A C16 H16B 105.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 H20A 110.6 . . ?
O1 C20 H20B 110.6 . . ?
O1 C20 C21 105.7(2) . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
C20 C21 H21A 110.6 . . ?
C20 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 C20 105.6(2) . . ?
C22 C21 H21A 110.6 . . ?
C22 C21 H21B 110.6 . . ?
C21 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
C21 C22 C23 106.2(3) . . ?
H22A C22 H22B 108.7 . . ?
C23 C22 H22A 110.5 . . ?
C23 C22 H22B 110.5 . . ?
O1 C23 C22 105.2(2) . . ?
O1 C23 H23A 110.7 . . ?
O1 C23 H23B 110.7 . . ?
C22 C23 H23A 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?

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
Lu1 O1 C20 C21 -172.6(2) . . . . ?
Lu1 O1 C23 C22 -169.8(2) . . . . ?
Lu1 B1 C1 C2 -64.7(2) . . . . ?
Lu1 B1 C5 C4 63.7(2) . . . . ?
Lu1 C1 C2 C3 -61.2(2) . . . . ?
Lu1 C1 C2 C7 115.5(2) . . . . ?
Lu1 C2 C3 C4 -63.0(3) . . . . ?
Lu1 C3 C4 C5 -60.5(2) . . . . ?
Lu1 C3 C4 C6 118.7(2) . . . . ?
Lu1 C4 C5 B1 -65.2(2) . . . . ?
N1 B1 C1 Lu1 -121.1(3) . . . . ?
N1 B1 C1 C2 174.2(3) . . . . ?
N1 B1 C5 Lu1 122.2(3) . . . . ?
N1 B1 C5 C4 -174.2(3) . . . . ?
O1 C20 C21 C22 -21.5(4) . . . . ?
B1 N1 C8 C9 -99.1(4) . . . . ?
B1 N1 C10 C11 -83.0(3) . . . . ?
B1 C1 C2 Lu1 67.2(2) . . . . ?
B1 C1 C2 C3 6.0(4) . . . . ?
B1 C1 C2 C7 -177.2(2) . . . . ?
C1 B1 C5 Lu1 -54.1(2) . . . . ?
C1 B1 C5 C4 9.6(4) . . . . ?
C1 C2 C3 Lu1 61.5(2) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
C2 C3 C4 Lu1 62.1(2) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C2 C3 C4 C6 -179.1(3) . . . . ?
C3 C4 C5 Lu1 59.2(2) . . . . ?
C3 C4 C5 B1 -6.0(4) . . . . ?
C5 B1 C1 Lu1 55.1(2) . . . . ?
C5 B1 C1 C2 -9.6(4) . . . . ?
C6 C4 C5 Lu1 -120.1(2) . . . . ?
C6 C4 C5 B1 174.7(2) . . . . ?
C7 C2 C3 Lu1 -115.4(2) . . . . ?
C7 C2 C3 C4 -178.4(3) . . . . ?
C8 N1 B1 Lu1 100.0(3) . . . . ?
C8 N1 B1 C1 -173.5(3) . . . . ?
C8 N1 B1 C5 10.6(4) . . . . ?
C8 N1 C10 C11 90.7(3) . . . . ?
C10 N1 B1 Lu1 -86.9(3) . . . . ?
C10 N1 B1 C1 -0.4(4) . . . . ?
C10 N1 B1 C5 -176.3(3) . . . . ?
C10 N1 C8 C9 87.3(4) . . . . ?
C13 Si1 C12 Lu1 -76.0(3) . . . . ?
C14 Si1 C12 Lu1 45.1(3) . . . . ?
C15 Si1 C12 Lu1 165.6(2) . . . . ?
C17 Si2 C16 Lu1 53.2(3) . . . . ?
C18 Si2 C16 Lu1 173.58(19) . . . . ?
C19 Si2 C16 Lu1 -67.7(2) . . . . ?
C20 O1 C23 C22 11.5(4) . . . . ?
C20 C21 C22 C23 29.0(4) . . . . ?
C21 C22 C23 O1 -25.0(4) . . . . ?
C23 O1 C20 C21 6.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
