# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_160301a_0m
_database_code_depnum_ccdc_archive 'CCDC 1509830'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H44 N3 Si2 Y'
_chemical_formula_weight         531.72

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '

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

_cell_length_a                   8.9550(14)
_cell_length_b                   10.0767(16)
_cell_length_c                   15.856(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.022(2)
_cell_angle_gamma                90.00
_cell_volume                     1416.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6909
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.22

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15542
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         27.59
_reflns_number_total             6093
_reflns_number_gt                4745
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0360P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(6)
_refine_ls_number_reflns         6093
_refine_ls_number_parameters     288
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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
Y1 Y 0.23046(3) 0.32691(5) 0.198017(18) 0.04240(10) Uani 1 1 d . . .
C11 C 0.0433(5) 0.4452(4) 0.0807(3) 0.0625(11) Uani 1 1 d . . .
N3 N 0.2913(3) 0.4022(3) 0.3312(2) 0.0467(7) Uani 1 1 d . . .
C19 C 0.1508(5) 0.3920(4) 0.0341(3) 0.0601(11) Uani 1 1 d . . .
C14 C 0.2933(5) 0.4613(4) 0.0587(3) 0.0601(11) Uani 1 1 d . . .
N1 N 0.2964(4) 0.0878(3) 0.2159(2) 0.0622(9) Uani 1 1 d . . .
C12 C 0.1145(6) 0.5494(4) 0.1312(3) 0.0644(12) Uani 1 1 d . . .
H12 H 0.0675 0.6036 0.1669 0.077 Uiso 1 1 calc R . .
N2 N 0.0192(3) 0.2182(3) 0.1781(2) 0.0485(7) Uani 1 1 d . . .
C13 C 0.2643(6) 0.5584(5) 0.1194(3) 0.0650(12) Uani 1 1 d . . .
H13 H 0.3343 0.6180 0.1466 0.078 Uiso 1 1 calc R . .
C17 C 0.2789(9) 0.2537(6) -0.0575(3) 0.0947(19) Uani 1 1 d . . .
H17 H 0.2764 0.1840 -0.0961 0.114 Uiso 1 1 calc R . .
C16 C 0.4125(7) 0.3209(9) -0.0331(3) 0.0951(15) Uani 1 1 d . . .
H16 H 0.4983 0.2954 -0.0560 0.114 Uiso 1 1 calc R . .
C15 C 0.4223(6) 0.4227(6) 0.0232(3) 0.0812(15) Uani 1 1 d . . .
H15 H 0.5134 0.4666 0.0383 0.097 Uiso 1 1 calc R . .
C18 C 0.1484(7) 0.2892(4) -0.0250(3) 0.0739(15) Uani 1 1 d . . .
H18 H 0.0588 0.2442 -0.0428 0.089 Uiso 1 1 calc R . .
Si1 Si 0.17305(13) 0.41461(12) 0.40686(8) 0.0555(3) Uani 1 1 d . . .
C10 C -0.1133(6) 0.3916(6) 0.0871(4) 0.0830(17) Uani 1 1 d . . .
H10A H -0.1583 0.4437 0.1285 0.100 Uiso 1 1 calc R . .
H10B H -0.1759 0.4015 0.0324 0.100 Uiso 1 1 calc R . .
C9 C -0.1106(6) 0.2473(6) 0.1132(3) 0.0686(14) Uani 1 1 d . . .
H9A H -0.2032 0.2259 0.1355 0.082 Uiso 1 1 calc R . .
H9B H -0.1055 0.1920 0.0636 0.082 Uiso 1 1 calc R . .
C1 C 0.1664(5) 0.0437(4) 0.2582(3) 0.0534(10) Uani 1 1 d . . .
H1 H 0.1726 0.0946 0.3112 0.064 Uiso 1 1 calc R . .
C25 C 0.5698(5) 0.3933(6) 0.2544(3) 0.0762(14) Uani 1 1 d . . .
H25A H 0.5493 0.3005 0.2448 0.114 Uiso 1 1 calc R . .
H25B H 0.6766 0.4066 0.2676 0.114 Uiso 1 1 calc R . .
H25C H 0.5322 0.4424 0.2040 0.114 Uiso 1 1 calc R . .
C6 C 0.0162(5) 0.0805(4) 0.2063(3) 0.0550(10) Uani 1 1 d . . .
H6 H 0.0026 0.0243 0.1554 0.066 Uiso 1 1 calc R . .
C20 C -0.0229(5) 0.4504(7) 0.3562(4) 0.0918(18) Uani 1 1 d . . .
H20A H -0.0256 0.5350 0.3282 0.138 Uiso 1 1 calc R . .
H20B H -0.0887 0.4520 0.3991 0.138 Uiso 1 1 calc R . .
H20C H -0.0554 0.3826 0.3152 0.138 Uiso 1 1 calc R . .
C22 C 0.2252(6) 0.5502(6) 0.4861(3) 0.0852(16) Uani 1 1 d . . .
H22A H 0.3236 0.5331 0.5166 0.128 Uiso 1 1 calc R . .
H22B H 0.1529 0.5535 0.5254 0.128 Uiso 1 1 calc R . .
H22C H 0.2259 0.6336 0.4569 0.128 Uiso 1 1 calc R . .
C5 C -0.1124(6) 0.0494(5) 0.2578(3) 0.0784(14) Uani 1 1 d . . .
H5A H -0.1027 0.1055 0.3080 0.094 Uiso 1 1 calc R . .
H5B H -0.2081 0.0696 0.2235 0.094 Uiso 1 1 calc R . .
C23 C 0.5844(6) 0.3893(6) 0.4461(3) 0.0901(17) Uani 1 1 d . . .
H23A H 0.5393 0.4192 0.4942 0.135 Uiso 1 1 calc R . .
H23B H 0.6859 0.4218 0.4506 0.135 Uiso 1 1 calc R . .
H23C H 0.5851 0.2941 0.4450 0.135 Uiso 1 1 calc R . .
C7 C 0.2962(8) 0.0281(6) 0.1310(4) 0.105(2) Uani 1 1 d . . .
H7A H 0.3788 0.0632 0.1053 0.157 Uiso 1 1 calc R . .
H7B H 0.2030 0.0486 0.0958 0.157 Uiso 1 1 calc R . .
H7C H 0.3067 -0.0664 0.1366 0.157 Uiso 1 1 calc R . .
C2 C 0.1663(7) -0.1024(5) 0.2842(4) 0.0890(16) Uani 1 1 d . . .
H2A H 0.1556 -0.1575 0.2335 0.107 Uiso 1 1 calc R . .
H2B H 0.2619 -0.1239 0.3181 0.107 Uiso 1 1 calc R . .
C3 C 0.0395(7) -0.1324(5) 0.3348(4) 0.100(2) Uani 1 1 d . . .
H3A H 0.0547 -0.0831 0.3879 0.120 Uiso 1 1 calc R . .
H3B H 0.0399 -0.2262 0.3485 0.120 Uiso 1 1 calc R . .
C4 C -0.1113(7) -0.0950(6) 0.2848(4) 0.0981(19) Uani 1 1 d . . .
H4A H -0.1906 -0.1100 0.3197 0.118 Uiso 1 1 calc R . .
H4B H -0.1313 -0.1510 0.2348 0.118 Uiso 1 1 calc R . .
C8 C 0.4409(6) 0.0591(6) 0.2714(5) 0.106(2) Uani 1 1 d . . .
H8A H 0.4542 -0.0352 0.2770 0.159 Uiso 1 1 calc R . .
H8B H 0.4386 0.0976 0.3266 0.159 Uiso 1 1 calc R . .
H8C H 0.5232 0.0964 0.2464 0.159 Uiso 1 1 calc R . .
C21 C 0.1716(7) 0.2584(6) 0.4709(3) 0.0936(18) Uani 1 1 d . . .
H21A H 0.1298 0.1874 0.4346 0.140 Uiso 1 1 calc R . .
H21B H 0.1113 0.2714 0.5157 0.140 Uiso 1 1 calc R . .
H21C H 0.2728 0.2363 0.4950 0.140 Uiso 1 1 calc R . .
C24 C 0.4985(6) 0.6379(5) 0.3452(3) 0.0786(14) Uani 1 1 d . . .
H24A H 0.4450 0.6735 0.2934 0.118 Uiso 1 1 calc R . .
H24B H 0.6038 0.6587 0.3485 0.118 Uiso 1 1 calc R . .
H24C H 0.4595 0.6762 0.3931 0.118 Uiso 1 1 calc R . .
Si2 Si 0.47352(12) 0.45293(11) 0.34646(7) 0.0524(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N2 2.171(3) . ?
Y1 N3 2.238(3) . ?
Y1 N1 2.487(3) . ?
Y1 C11 2.611(4) . ?
Y1 C12 2.630(4) . ?
Y1 C19 2.679(4) . ?
Y1 C13 2.682(4) . ?
Y1 C14 2.716(4) . ?
C11 C19 1.400(6) . ?
C11 C12 1.416(6) . ?
C11 C10 1.519(7) . ?
N3 Si2 1.694(3) . ?
N3 Si1 1.713(3) . ?
C19 C18 1.395(6) . ?
C19 C14 1.459(6) . ?
C14 C15 1.408(7) . ?
C14 C13 1.421(6) . ?
N1 C7 1.474(6) . ?
N1 C8 1.489(6) . ?
N1 C1 1.491(5) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9300 . ?
N2 C6 1.459(5) . ?
N2 C9 1.471(6) . ?
C13 H13 0.9300 . ?
C17 C16 1.383(9) . ?
C17 C18 1.388(8) . ?
C17 H17 0.9300 . ?
C16 C15 1.354(9) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
Si1 C20 1.860(5) . ?
Si1 C22 1.871(5) . ?
Si1 C21 1.874(6) . ?
C10 C9 1.512(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C1 C6 1.521(6) . ?
C1 C2 1.529(6) . ?
C1 H1 0.9800 . ?
C25 Si2 1.894(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C6 C5 1.534(6) . ?
C6 H6 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C5 C4 1.517(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C23 Si2 1.858(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C2 C3 1.509(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.515(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 Si2 1.878(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
N2 Y1 N3 113.63(11) . . ?
N2 Y1 N1 73.52(12) . . ?
N3 Y1 N1 101.44(12) . . ?
N2 Y1 C11 70.56(13) . . ?
N3 Y1 C11 124.38(14) . . ?
N1 Y1 C11 129.94(14) . . ?
N2 Y1 C12 94.83(14) . . ?
N3 Y1 C12 96.99(13) . . ?
N1 Y1 C12 160.97(13) . . ?
C11 Y1 C12 31.34(14) . . ?
N2 Y1 C19 82.75(12) . . ?
N3 Y1 C19 146.01(14) . . ?
N1 Y1 C19 111.97(14) . . ?
C11 Y1 C19 30.66(14) . . ?
C12 Y1 C19 50.50(14) . . ?
N2 Y1 C13 121.59(14) . . ?
N3 Y1 C13 96.62(13) . . ?
N1 Y1 C13 148.74(14) . . ?
C11 Y1 C13 51.29(14) . . ?
C12 Y1 C13 30.15(15) . . ?
C19 Y1 C13 50.81(14) . . ?
N2 Y1 C14 114.12(12) . . ?
N3 Y1 C14 123.18(12) . . ?
N1 Y1 C14 120.17(13) . . ?
C11 Y1 C14 51.56(14) . . ?
C12 Y1 C14 50.38(15) . . ?
C19 Y1 C14 31.37(13) . . ?
C13 Y1 C14 30.52(14) . . ?
C19 C11 C12 107.1(4) . . ?
C19 C11 C10 127.4(5) . . ?
C12 C11 C10 124.9(5) . . ?
C19 C11 Y1 77.4(2) . . ?
C12 C11 Y1 75.1(2) . . ?
C10 C11 Y1 107.3(3) . . ?
Si2 N3 Si1 123.71(19) . . ?
Si2 N3 Y1 109.89(15) . . ?
Si1 N3 Y1 126.35(16) . . ?
C18 C19 C11 133.8(5) . . ?
C18 C19 C14 117.8(5) . . ?
C11 C19 C14 108.3(4) . . ?
C18 C19 Y1 116.6(3) . . ?
C11 C19 Y1 72.0(2) . . ?
C14 C19 Y1 75.7(2) . . ?
C15 C14 C13 134.3(4) . . ?
C15 C14 C19 119.7(4) . . ?
C13 C14 C19 106.0(4) . . ?
C15 C14 Y1 117.5(3) . . ?
C13 C14 Y1 73.4(2) . . ?
C19 C14 Y1 72.9(2) . . ?
C7 N1 C8 110.6(4) . . ?
C7 N1 C1 112.8(4) . . ?
C8 N1 C1 110.2(4) . . ?
C7 N1 Y1 108.8(3) . . ?
C8 N1 Y1 115.4(3) . . ?
C1 N1 Y1 98.8(2) . . ?
C13 C12 C11 109.9(4) . . ?
C13 C12 Y1 77.0(3) . . ?
C11 C12 Y1 73.6(2) . . ?
C13 C12 H12 125.0 . . ?
C11 C12 H12 125.0 . . ?
Y1 C12 H12 116.3 . . ?
C6 N2 C9 110.9(3) . . ?
C6 N2 Y1 119.2(2) . . ?
C9 N2 Y1 126.1(3) . . ?
C12 C13 C14 108.6(4) . . ?
C12 C13 Y1 72.9(2) . . ?
C14 C13 Y1 76.1(2) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
Y1 C13 H13 117.3 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C15 C16 C17 121.9(5) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N3 Si1 C20 110.5(2) . . ?
N3 Si1 C22 113.8(2) . . ?
C20 Si1 C22 106.3(3) . . ?
N3 Si1 C21 111.7(2) . . ?
C20 Si1 C21 108.6(3) . . ?
C22 Si1 C21 105.7(3) . . ?
C9 C10 C11 112.4(5) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N2 C9 C10 111.3(4) . . ?
N2 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N1 C1 C6 111.8(3) . . ?
N1 C1 C2 116.0(4) . . ?
C6 C1 C2 110.3(4) . . ?
N1 C1 H1 106.0 . . ?
C6 C1 H1 106.0 . . ?
C2 C1 H1 106.0 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C6 C1 110.2(3) . . ?
N2 C6 C5 113.8(4) . . ?
C1 C6 C5 109.6(3) . . ?
N2 C6 H6 107.6 . . ?
C1 C6 H6 107.6 . . ?
C5 C6 H6 107.6 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C5 C6 111.8(5) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
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 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C2 C1 111.4(4) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 110.7(5) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 110.9(4) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 Si2 C23 114.0(2) . . ?
N3 Si2 C24 114.3(2) . . ?
C23 Si2 C24 107.5(3) . . ?
N3 Si2 C25 109.06(19) . . ?
C23 Si2 C25 107.4(3) . . ?
C24 Si2 C25 103.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_150928a_0m
_database_code_depnum_ccdc_archive 'CCDC 1509831'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H44 N3 Si2 Sm'
_chemical_formula_weight         593.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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)   '

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

_cell_length_a                   8.9674(7)
_cell_length_b                   10.0942(8)
_cell_length_c                   16.0127(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0060(10)
_cell_angle_gamma                90.00
_cell_volume                     1435.32(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             610
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12231
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         27.56
_reflns_number_total             6204
_reflns_number_gt                5921
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0158P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(8)
_refine_ls_number_reflns         6204
_refine_ls_number_parameters     288
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0443
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Sm1 Sm 0.233091(11) 0.23963(2) 0.196769(6) 0.04099(4) Uani 1 1 d . . .
Si2 Si 0.47730(8) 0.36937(8) 0.34616(5) 0.05118(17) Uani 1 1 d . . .
Si1 Si 0.17654(9) 0.33179(9) 0.40637(5) 0.05417(18) Uani 1 1 d . . .
C9 C -0.1126(4) 0.1621(5) 0.1132(3) 0.0659(10) Uani 1 1 d . . .
H9A H -0.2052 0.1387 0.1346 0.079 Uiso 1 1 calc R . .
H9B H -0.1061 0.1089 0.0635 0.079 Uiso 1 1 calc R . .
C10 C -0.1180(5) 0.3077(5) 0.0888(3) 0.0772(13) Uani 1 1 d . . .
H10A H -0.1814 0.3182 0.0350 0.093 Uiso 1 1 calc R . .
H10B H -0.1631 0.3578 0.1306 0.093 Uiso 1 1 calc R . .
N3 N 0.2953(2) 0.3190(2) 0.33184(14) 0.0448(5) Uani 1 1 d . . .
N2 N 0.0148(2) 0.1314(2) 0.17706(13) 0.0474(5) Uani 1 1 d . . .
C13 C 0.2562(5) 0.4802(3) 0.1177(2) 0.0646(9) Uani 1 1 d . . .
H13 H 0.3258 0.5405 0.1442 0.078 Uiso 1 1 calc R . .
C1 C 0.1565(4) -0.0459(3) 0.25801(19) 0.0515(6) Uani 1 1 d . . .
H1 H 0.1649 0.0066 0.3100 0.062 Uiso 1 1 calc R . .
N1 N 0.2881(3) -0.0080(2) 0.21549(19) 0.0635(6) Uani 1 1 d . . .
C6 C 0.0086(3) -0.0054(3) 0.20621(17) 0.0523(6) Uani 1 1 d . . .
H6 H -0.0081 -0.0629 0.1565 0.063 Uiso 1 1 calc R . .
C16 C 0.4065(5) 0.2481(7) -0.0333(2) 0.0969(13) Uani 1 1 d . . .
H16 H 0.4918 0.2258 -0.0573 0.116 Uiso 1 1 calc R . .
C18 C 0.1419(4) 0.2057(3) -0.0238(2) 0.0701(10) Uani 1 1 d . . .
H18 H 0.0540 0.1576 -0.0395 0.084 Uiso 1 1 calc R . .
C19 C 0.1451(4) 0.3125(3) 0.03322(18) 0.0570(7) Uani 1 1 d . . .
C14 C 0.2838(4) 0.3859(3) 0.05709(18) 0.0602(7) Uani 1 1 d . . .
C12 C 0.1062(4) 0.4679(3) 0.1313(2) 0.0665(8) Uani 1 1 d . . .
H12 H 0.0593 0.5211 0.1673 0.080 Uiso 1 1 calc R . .
C11 C 0.0367(4) 0.3633(3) 0.0824(2) 0.0616(7) Uani 1 1 d . . .
C20 C -0.0195(4) 0.3648(5) 0.3550(3) 0.0919(14) Uani 1 1 d . . .
H20A H -0.0220 0.4465 0.3241 0.138 Uiso 1 1 calc R . .
H20B H -0.0851 0.3713 0.3974 0.138 Uiso 1 1 calc R . .
H20C H -0.0524 0.2937 0.3171 0.138 Uiso 1 1 calc R . .
C25 C 0.5036(5) 0.5529(4) 0.3432(3) 0.0810(10) Uani 1 1 d . . .
H25A H 0.4450 0.5883 0.2935 0.121 Uiso 1 1 calc R . .
H25B H 0.6081 0.5727 0.3423 0.121 Uiso 1 1 calc R . .
H25C H 0.4714 0.5920 0.3924 0.121 Uiso 1 1 calc R . .
C24 C 0.5701(4) 0.3061(4) 0.2541(2) 0.0749(10) Uani 1 1 d . . .
H24A H 0.5652 0.2111 0.2525 0.112 Uiso 1 1 calc R . .
H24B H 0.6735 0.3337 0.2610 0.112 Uiso 1 1 calc R . .
H24C H 0.5184 0.3415 0.2024 0.112 Uiso 1 1 calc R . .
C22 C 0.2251(5) 0.4688(4) 0.4841(2) 0.0832(11) Uani 1 1 d . . .
H22A H 0.3204 0.4504 0.5173 0.125 Uiso 1 1 calc R . .
H22B H 0.1487 0.4753 0.5203 0.125 Uiso 1 1 calc R . .
H22C H 0.2312 0.5508 0.4545 0.125 Uiso 1 1 calc R . .
C15 C 0.4135(5) 0.3486(4) 0.0214(2) 0.0813(11) Uani 1 1 d . . .
H15 H 0.5035 0.3941 0.0361 0.098 Uiso 1 1 calc R . .
C21 C 0.1741(6) 0.1758(4) 0.4696(3) 0.0909(13) Uani 1 1 d . . .
H21A H 0.1242 0.1070 0.4349 0.136 Uiso 1 1 calc R . .
H21B H 0.1212 0.1912 0.5169 0.136 Uiso 1 1 calc R . .
H21C H 0.2756 0.1491 0.4896 0.136 Uiso 1 1 calc R . .
C5 C -0.1198(4) -0.0311(4) 0.2595(2) 0.0724(9) Uani 1 1 d . . .
H5A H -0.1053 0.0251 0.3091 0.087 Uiso 1 1 calc R . .
H5B H -0.2153 -0.0076 0.2267 0.087 Uiso 1 1 calc R . .
C23 C 0.5881(4) 0.3051(5) 0.4447(2) 0.0888(12) Uani 1 1 d . . .
H23A H 0.5350 0.3227 0.4916 0.133 Uiso 1 1 calc R . .
H23B H 0.6845 0.3480 0.4537 0.133 Uiso 1 1 calc R . .
H23C H 0.6021 0.2113 0.4397 0.133 Uiso 1 1 calc R . .
C3 C 0.0227(5) -0.2158(4) 0.3354(3) 0.0959(13) Uani 1 1 d . . .
H3A H 0.0188 -0.3091 0.3495 0.115 Uiso 1 1 calc R . .
H3B H 0.0402 -0.1660 0.3876 0.115 Uiso 1 1 calc R . .
C2 C 0.1513(5) -0.1923(3) 0.2855(3) 0.0821(11) Uani 1 1 d . . .
H2A H 0.1391 -0.2487 0.2359 0.099 Uiso 1 1 calc R . .
H2B H 0.2456 -0.2155 0.3197 0.099 Uiso 1 1 calc R . .
C4 C -0.1251(5) -0.1749(4) 0.2868(3) 0.0946(13) Uani 1 1 d . . .
H4A H -0.2044 -0.1863 0.3216 0.114 Uiso 1 1 calc R . .
H4B H -0.1480 -0.2309 0.2374 0.114 Uiso 1 1 calc R . .
C17 C 0.2722(7) 0.1747(4) -0.0557(2) 0.0981(15) Uani 1 1 d . . .
H17 H 0.2722 0.1039 -0.0928 0.118 Uiso 1 1 calc R . .
C8 C 0.4297(5) -0.0389(5) 0.2689(4) 0.1134(19) Uani 1 1 d . . .
H8A H 0.4411 -0.1333 0.2738 0.170 Uiso 1 1 calc R . .
H8B H 0.4288 -0.0011 0.3238 0.170 Uiso 1 1 calc R . .
H8C H 0.5123 -0.0027 0.2441 0.170 Uiso 1 1 calc R . .
C7 C 0.2793(6) -0.0688(4) 0.1298(3) 0.1024(17) Uani 1 1 d . . .
H7A H 0.3665 -0.0440 0.1048 0.154 Uiso 1 1 calc R . .
H7B H 0.1902 -0.0379 0.0950 0.154 Uiso 1 1 calc R . .
H7C H 0.2755 -0.1635 0.1346 0.154 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
Sm1 N2 2.226(2) . ?
Sm1 N3 2.301(2) . ?
Sm1 N1 2.558(2) . ?
Sm1 C11 2.667(3) . ?
Sm1 C12 2.715(3) . ?
Sm1 C19 2.729(3) . ?
Sm1 C13 2.760(3) . ?
Sm1 C14 2.770(3) . ?
Si2 N3 1.694(2) . ?
Si2 C23 1.861(4) . ?
Si2 C25 1.869(4) . ?
Si2 C24 1.901(4) . ?
Si1 N3 1.711(2) . ?
Si1 C20 1.864(4) . ?
Si1 C22 1.870(4) . ?
Si1 C21 1.874(4) . ?
C9 N2 1.456(4) . ?
C9 C10 1.520(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.513(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N2 C6 1.461(4) . ?
C13 C12 1.398(5) . ?
C13 C14 1.406(5) . ?
C13 H13 0.9300 . ?
C1 N1 1.492(4) . ?
C1 C6 1.519(4) . ?
C1 C2 1.545(4) . ?
C1 H1 0.9800 . ?
N1 C8 1.462(5) . ?
N1 C7 1.495(5) . ?
C6 C5 1.547(4) . ?
C6 H6 0.9800 . ?
C16 C15 1.336(7) . ?
C16 C17 1.417(7) . ?
C16 H16 0.9300 . ?
C18 C17 1.374(6) . ?
C18 C19 1.410(4) . ?
C18 H18 0.9300 . ?
C19 C11 1.429(5) . ?
C19 C14 1.453(4) . ?
C14 C15 1.416(5) . ?
C12 C11 1.408(5) . ?
C12 H12 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C15 H15 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 C4 1.518(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C3 C4 1.499(6) . ?
C3 C2 1.511(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C17 H17 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
N2 Sm1 N3 113.42(7) . . ?
N2 Sm1 N1 71.84(9) . . ?
N3 Sm1 N1 102.28(9) . . ?
N2 Sm1 C11 69.44(9) . . ?
N3 Sm1 C11 122.19(9) . . ?
N1 Sm1 C11 129.49(10) . . ?
N2 Sm1 C12 92.81(10) . . ?
N3 Sm1 C12 95.81(9) . . ?
N1 Sm1 C12 159.79(11) . . ?
C11 Sm1 C12 30.30(10) . . ?
N2 Sm1 C19 82.25(8) . . ?
N3 Sm1 C19 143.91(9) . . ?
N1 Sm1 C19 113.65(9) . . ?
C11 Sm1 C19 30.68(10) . . ?
C12 Sm1 C19 49.53(10) . . ?
N2 Sm1 C13 119.20(10) . . ?
N3 Sm1 C13 95.80(9) . . ?
N1 Sm1 C13 152.65(10) . . ?
C11 Sm1 C13 50.05(10) . . ?
C12 Sm1 C13 29.56(11) . . ?
C19 Sm1 C13 49.66(10) . . ?
N2 Sm1 C14 112.79(9) . . ?
N3 Sm1 C14 121.85(8) . . ?
N1 Sm1 C14 124.40(9) . . ?
C11 Sm1 C14 50.45(10) . . ?
C12 Sm1 C14 48.91(11) . . ?
C19 Sm1 C14 30.63(9) . . ?
C13 Sm1 C14 29.45(10) . . ?
N3 Si2 C23 113.63(15) . . ?
N3 Si2 C25 114.62(15) . . ?
C23 Si2 C25 108.2(2) . . ?
N3 Si2 C24 108.16(14) . . ?
C23 Si2 C24 107.48(19) . . ?
C25 Si2 C24 104.08(18) . . ?
N3 Si1 C20 110.24(16) . . ?
N3 Si1 C22 114.19(16) . . ?
C20 Si1 C22 106.2(2) . . ?
N3 Si1 C21 111.65(16) . . ?
C20 Si1 C21 107.9(2) . . ?
C22 Si1 C21 106.31(19) . . ?
N2 C9 C10 112.4(3) . . ?
N2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 112.3(4) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
Si2 N3 Si1 124.35(14) . . ?
Si2 N3 Sm1 109.54(10) . . ?
Si1 N3 Sm1 126.08(11) . . ?
C9 N2 C6 111.4(3) . . ?
C9 N2 Sm1 125.7(2) . . ?
C6 N2 Sm1 119.38(18) . . ?
C12 C13 C14 108.3(3) . . ?
C12 C13 Sm1 73.44(18) . . ?
C14 C13 Sm1 75.67(17) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
Sm1 C13 H13 117.0 . . ?
N1 C1 C6 111.6(2) . . ?
N1 C1 C2 115.6(3) . . ?
C6 C1 C2 110.7(3) . . ?
N1 C1 H1 106.1 . . ?
C6 C1 H1 106.1 . . ?
C2 C1 H1 106.1 . . ?
C8 N1 C1 110.9(3) . . ?
C8 N1 C7 112.3(3) . . ?
C1 N1 C7 111.7(3) . . ?
C8 N1 Sm1 114.5(2) . . ?
C1 N1 Sm1 98.72(15) . . ?
C7 N1 Sm1 108.0(2) . . ?
N2 C6 C1 111.1(2) . . ?
N2 C6 C5 113.5(2) . . ?
C1 C6 C5 108.3(2) . . ?
N2 C6 H6 107.9 . . ?
C1 C6 H6 107.9 . . ?
C5 C6 H6 107.9 . . ?
C15 C16 C17 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C17 C18 C19 118.2(3) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C18 C19 C11 132.6(3) . . ?
C18 C19 C14 120.0(3) . . ?
C11 C19 C14 107.2(3) . . ?
C18 C19 Sm1 113.13(19) . . ?
C11 C19 Sm1 72.29(16) . . ?
C14 C19 Sm1 76.26(16) . . ?
C13 C14 C15 133.8(3) . . ?
C13 C14 C19 107.5(3) . . ?
C15 C14 C19 118.6(3) . . ?
C13 C14 Sm1 74.88(17) . . ?
C15 C14 Sm1 114.9(2) . . ?
C19 C14 Sm1 73.11(15) . . ?
C13 C12 C11 110.0(3) . . ?
C13 C12 Sm1 76.99(19) . . ?
C11 C12 Sm1 72.96(17) . . ?
C13 C12 H12 125.0 . . ?
C11 C12 H12 125.0 . . ?
Sm1 C12 H12 116.8 . . ?
C12 C11 C19 107.0(3) . . ?
C12 C11 C10 125.4(4) . . ?
C19 C11 C10 127.2(3) . . ?
C12 C11 Sm1 76.73(17) . . ?
C19 C11 Sm1 77.03(17) . . ?
C10 C11 Sm1 107.7(2) . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C5 C6 112.0(3) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
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 . . ?
C4 C3 C2 111.5(3) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C2 C1 110.9(3) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C3 C4 C5 110.6(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.581
_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_test_0m
_database_code_depnum_ccdc_archive 'CCDC 1509832'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H44 Lu N3 Si2'
_chemical_formula_weight         617.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'P2(1)   '

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

_cell_length_a                   8.9592(12)
_cell_length_b                   10.1194(13)
_cell_length_c                   15.698(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0470(10)
_cell_angle_gamma                90.00
_cell_volume                     1409.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    3.604
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11912
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         27.59
_reflns_number_total             5995
_reflns_number_gt                5675
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(7)
_refine_ls_number_reflns         5995
_refine_ls_number_parameters     288
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.020
_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 0.231571(11) 0.26048(3) 0.198168(6) 0.03615(4) Uani 1 1 d . . .
Si2 Si 0.47187(10) 0.38629(11) 0.34667(7) 0.0461(2) Uani 1 1 d . . .
N2 N 0.0246(3) 0.1535(3) 0.17868(19) 0.0443(7) Uani 1 1 d . . .
Si1 Si 0.17124(12) 0.34631(12) 0.40627(7) 0.0496(2) Uani 1 1 d . . .
C10 C -0.1085(6) 0.3250(7) 0.0853(4) 0.0761(18) Uani 1 1 d . . .
H10A H -0.1686 0.3325 0.0291 0.091 Uiso 1 1 calc R . .
H10B H -0.1559 0.3783 0.1254 0.091 Uiso 1 1 calc R . .
N3 N 0.2892(3) 0.3332(3) 0.33031(19) 0.0411(6) Uani 1 1 d . . .
C9 C -0.1043(6) 0.1810(6) 0.1142(3) 0.0616(14) Uani 1 1 d . . .
H9A H -0.1962 0.1606 0.1377 0.074 Uiso 1 1 calc R . .
H9B H -0.1002 0.1243 0.0648 0.074 Uiso 1 1 calc R . .
C13 C 0.2756(6) 0.4839(5) 0.1200(3) 0.0592(11) Uani 1 1 d . . .
H13 H 0.3475 0.5414 0.1479 0.071 Uiso 1 1 calc R . .
C6 C 0.0247(4) 0.0161(4) 0.2062(2) 0.0482(8) Uani 1 1 d . . .
H6 H 0.0128 -0.0393 0.1545 0.058 Uiso 1 1 calc R . .
C1 C 0.1739(5) -0.0187(4) 0.2589(3) 0.0489(9) Uani 1 1 d . . .
H1 H 0.1778 0.0309 0.3128 0.059 Uiso 1 1 calc R . .
C12 C 0.1229(5) 0.4786(4) 0.1312(3) 0.0616(11) Uani 1 1 d . . .
H12 H 0.0770 0.5343 0.1668 0.074 Uiso 1 1 calc R . .
N1 N 0.3055(4) 0.0308(3) 0.2163(2) 0.0559(8) Uani 1 1 d . . .
C19 C 0.1575(5) 0.3193(4) 0.0325(3) 0.0565(10) Uani 1 1 d . . .
C14 C 0.3009(5) 0.3868(4) 0.0590(2) 0.0578(10) Uani 1 1 d . . .
C22 C 0.2245(6) 0.4800(6) 0.4875(3) 0.0757(14) Uani 1 1 d . . .
H22A H 0.3210 0.4602 0.5199 0.114 Uiso 1 1 calc R . .
H22B H 0.1501 0.4853 0.5258 0.114 Uiso 1 1 calc R . .
H22C H 0.2299 0.5630 0.4585 0.114 Uiso 1 1 calc R . .
C11 C 0.0498(5) 0.3770(4) 0.0809(3) 0.0579(10) Uani 1 1 d . . .
C24 C 0.4953(5) 0.5700(5) 0.3462(3) 0.0722(13) Uani 1 1 d . . .
H24A H 0.4340 0.6065 0.2967 0.108 Uiso 1 1 calc R . .
H24B H 0.5992 0.5913 0.3440 0.108 Uiso 1 1 calc R . .
H24C H 0.4649 0.6065 0.3975 0.108 Uiso 1 1 calc R . .
C16 C 0.4164(7) 0.2471(10) -0.0351(3) 0.101(2) Uani 1 1 d . . .
H16 H 0.5008 0.2215 -0.0594 0.122 Uiso 1 1 calc R . .
C18 C 0.1499(6) 0.2181(4) -0.0277(3) 0.0673(13) Uani 1 1 d . . .
H18 H 0.0589 0.1754 -0.0454 0.081 Uiso 1 1 calc R . .
C5 C -0.1038(5) -0.0192(5) 0.2586(3) 0.0730(13) Uani 1 1 d . . .
H5A H -0.0955 0.0356 0.3097 0.088 Uiso 1 1 calc R . .
H5B H -0.2002 -0.0008 0.2243 0.088 Uiso 1 1 calc R . .
C25 C 0.5721(5) 0.3262(5) 0.2546(3) 0.0695(13) Uani 1 1 d . . .
H25A H 0.5142 0.2570 0.2240 0.104 Uiso 1 1 calc R . .
H25B H 0.6701 0.2932 0.2773 0.104 Uiso 1 1 calc R . .
H25C H 0.5826 0.3983 0.2161 0.104 Uiso 1 1 calc R . .
C20 C -0.0244(5) 0.3854(7) 0.3549(4) 0.0883(18) Uani 1 1 d . . .
H20A H -0.0261 0.4716 0.3291 0.132 Uiso 1 1 calc R . .
H20B H -0.0911 0.3841 0.3977 0.132 Uiso 1 1 calc R . .
H20C H -0.0566 0.3208 0.3114 0.132 Uiso 1 1 calc R . .
C15 C 0.4289(6) 0.3449(6) 0.0232(3) 0.0779(14) Uani 1 1 d . . .
H15 H 0.5218 0.3850 0.0400 0.094 Uiso 1 1 calc R . .
C23 C 0.5824(5) 0.3214(6) 0.4480(3) 0.0807(15) Uani 1 1 d . . .
H23A H 0.5467 0.3616 0.4967 0.121 Uiso 1 1 calc R . .
H23B H 0.6871 0.3421 0.4487 0.121 Uiso 1 1 calc R . .
H23C H 0.5701 0.2274 0.4506 0.121 Uiso 1 1 calc R . .
C17 C 0.2770(9) 0.1818(6) -0.0605(3) 0.097(2) Uani 1 1 d . . .
H17 H 0.2722 0.1132 -0.1002 0.117 Uiso 1 1 calc R . .
C3 C 0.0532(7) -0.1993(5) 0.3345(4) 0.0990(19) Uani 1 1 d . . .
H3A H 0.0673 -0.1518 0.3887 0.119 Uiso 1 1 calc R . .
H3B H 0.0556 -0.2932 0.3471 0.119 Uiso 1 1 calc R . .
C4 C -0.0976(7) -0.1635(6) 0.2847(4) 0.0954(18) Uani 1 1 d . . .
H4A H -0.1763 -0.1814 0.3197 0.115 Uiso 1 1 calc R . .
H4B H -0.1162 -0.2182 0.2335 0.115 Uiso 1 1 calc R . .
C2 C 0.1785(7) -0.1655(5) 0.2842(4) 0.0842(16) Uani 1 1 d . . .
H2A H 0.1698 -0.2194 0.2326 0.101 Uiso 1 1 calc R . .
H2B H 0.2746 -0.1853 0.3185 0.101 Uiso 1 1 calc R . .
C21 C 0.1656(8) 0.1903(6) 0.4706(4) 0.0917(18) Uani 1 1 d . . .
H21A H 0.1340 0.1182 0.4326 0.137 Uiso 1 1 calc R . .
H21B H 0.0958 0.2008 0.5112 0.137 Uiso 1 1 calc R . .
H21C H 0.2642 0.1723 0.5008 0.137 Uiso 1 1 calc R . .
C7 C 0.4481(6) 0.0036(6) 0.2737(4) 0.099(2) Uani 1 1 d . . .
H7A H 0.4633 -0.0901 0.2786 0.149 Uiso 1 1 calc R . .
H7B H 0.4426 0.0403 0.3295 0.149 Uiso 1 1 calc R . .
H7C H 0.5307 0.0430 0.2500 0.149 Uiso 1 1 calc R . .
C8 C 0.3063(8) -0.0300(6) 0.1299(4) 0.0931(19) Uani 1 1 d . . .
H8A H 0.3897 0.0043 0.1044 0.140 Uiso 1 1 calc R . .
H8B H 0.2137 -0.0094 0.0938 0.140 Uiso 1 1 calc R . .
H8C H 0.3162 -0.1241 0.1359 0.140 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 N2 2.132(3) . ?
Lu1 N3 2.193(3) . ?
Lu1 N1 2.423(3) . ?
Lu1 C11 2.568(4) . ?
Lu1 C12 2.576(4) . ?
Lu1 C13 2.629(4) . ?
Lu1 C19 2.660(4) . ?
Lu1 C14 2.678(4) . ?
Si2 N3 1.707(3) . ?
Si2 C23 1.871(4) . ?
Si2 C24 1.871(5) . ?
Si2 C25 1.905(5) . ?
N2 C9 1.452(5) . ?
N2 C6 1.456(5) . ?
Si1 N3 1.706(3) . ?
Si1 C20 1.866(5) . ?
Si1 C22 1.875(5) . ?
Si1 C21 1.878(6) . ?
C10 C11 1.524(7) . ?
C10 C9 1.526(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C13 C12 1.404(7) . ?
C13 C14 1.412(6) . ?
C13 H13 0.9300 . ?
C6 C1 1.512(5) . ?
C6 C5 1.547(6) . ?
C6 H6 0.9800 . ?
C1 N1 1.520(5) . ?
C1 C2 1.537(6) . ?
C1 H1 0.9800 . ?
C12 C11 1.402(6) . ?
C12 H12 0.9300 . ?
N1 C7 1.482(6) . ?
N1 C8 1.490(6) . ?
C19 C18 1.387(6) . ?
C19 C11 1.433(6) . ?
C19 C14 1.463(6) . ?
C14 C15 1.411(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C16 C15 1.343(9) . ?
C16 C17 1.419(9) . ?
C16 H16 0.9300 . ?
C18 C17 1.365(9) . ?
C18 H18 0.9300 . ?
C5 C4 1.516(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 H15 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C17 H17 0.9300 . ?
C3 C2 1.501(7) . ?
C3 C4 1.507(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
N2 Lu1 N3 113.01(11) . . ?
N2 Lu1 N1 75.39(12) . . ?
N3 Lu1 N1 100.73(12) . . ?
N2 Lu1 C11 71.26(12) . . ?
N3 Lu1 C11 124.48(13) . . ?
N1 Lu1 C11 131.33(13) . . ?
N2 Lu1 C12 96.03(13) . . ?
N3 Lu1 C12 97.14(13) . . ?
N1 Lu1 C12 162.05(13) . . ?
C11 Lu1 C12 31.63(13) . . ?
N2 Lu1 C13 123.65(13) . . ?
N3 Lu1 C13 97.02(13) . . ?
N1 Lu1 C13 145.46(14) . . ?
C11 Lu1 C13 52.53(14) . . ?
C12 Lu1 C13 31.28(15) . . ?
N2 Lu1 C19 83.13(12) . . ?
N3 Lu1 C19 147.48(13) . . ?
N1 Lu1 C19 110.86(13) . . ?
C11 Lu1 C19 31.76(14) . . ?
C12 Lu1 C19 51.77(14) . . ?
C13 Lu1 C19 52.00(13) . . ?
N2 Lu1 C14 114.94(12) . . ?
N3 Lu1 C14 124.09(12) . . ?
N1 Lu1 C14 117.59(13) . . ?
C11 Lu1 C14 52.55(14) . . ?
C12 Lu1 C14 51.35(15) . . ?
C13 Lu1 C14 30.84(13) . . ?
C19 Lu1 C14 31.81(12) . . ?
N3 Si2 C23 113.55(19) . . ?
N3 Si2 C24 114.71(19) . . ?
C23 Si2 C24 107.8(2) . . ?
N3 Si2 C25 109.23(19) . . ?
C23 Si2 C25 106.5(2) . . ?
C24 Si2 C25 104.4(2) . . ?
C9 N2 C6 110.9(3) . . ?
C9 N2 Lu1 126.4(3) . . ?
C6 N2 Lu1 118.6(2) . . ?
N3 Si1 C20 110.5(2) . . ?
N3 Si1 C22 114.1(2) . . ?
C20 Si1 C22 106.0(3) . . ?
N3 Si1 C21 112.1(2) . . ?
C20 Si1 C21 108.5(3) . . ?
C22 Si1 C21 105.3(3) . . ?
C11 C10 C9 111.0(5) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
Si1 N3 Si2 123.02(18) . . ?
Si1 N3 Lu1 126.89(15) . . ?
Si2 N3 Lu1 109.99(15) . . ?
N2 C9 C10 112.0(4) . . ?
N2 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C12 C13 C14 108.0(4) . . ?
C12 C13 Lu1 72.3(2) . . ?
C14 C13 Lu1 76.5(2) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Lu1 C13 H13 117.2 . . ?
N2 C6 C1 110.4(3) . . ?
N2 C6 C5 114.1(3) . . ?
C1 C6 C5 108.7(3) . . ?
N2 C6 H6 107.8 . . ?
C1 C6 H6 107.8 . . ?
C5 C6 H6 107.8 . . ?
C6 C1 N1 111.3(3) . . ?
C6 C1 C2 110.9(4) . . ?
N1 C1 C2 115.9(4) . . ?
C6 C1 H1 106.0 . . ?
N1 C1 H1 106.0 . . ?
C2 C1 H1 106.0 . . ?
C11 C12 C13 110.1(4) . . ?
C11 C12 Lu1 73.8(2) . . ?
C13 C12 Lu1 76.4(3) . . ?
C11 C12 H12 124.9 . . ?
C13 C12 H12 124.9 . . ?
Lu1 C12 H12 116.6 . . ?
C7 N1 C8 111.3(4) . . ?
C7 N1 C1 109.1(3) . . ?
C8 N1 C1 111.6(4) . . ?
C7 N1 Lu1 116.6(3) . . ?
C8 N1 Lu1 109.0(3) . . ?
C1 N1 Lu1 98.7(2) . . ?
C18 C19 C11 133.5(4) . . ?
C18 C19 C14 119.8(5) . . ?
C11 C19 C14 106.7(4) . . ?
C18 C19 Lu1 118.8(3) . . ?
C11 C19 Lu1 70.5(2) . . ?
C14 C19 Lu1 74.8(2) . . ?
C15 C14 C13 134.1(4) . . ?
C15 C14 C19 118.4(4) . . ?
C13 C14 C19 107.5(4) . . ?
C15 C14 Lu1 118.4(3) . . ?
C13 C14 Lu1 72.6(2) . . ?
C19 C14 Lu1 73.4(2) . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C11 C19 107.6(4) . . ?
C12 C11 C10 126.3(5) . . ?
C19 C11 C10 125.7(4) . . ?
C12 C11 Lu1 74.5(2) . . ?
C19 C11 Lu1 77.7(2) . . ?
C10 C11 Lu1 108.0(3) . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C16 C17 121.4(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C4 C5 C6 111.4(5) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
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 . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C2 C3 C4 110.7(4) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 111.6(4) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C3 C2 C1 111.2(4) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_test_0m
_database_code_depnum_ccdc_archive 'CCDC 1509833'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H44 N3 Sc Si2'
_chemical_formula_weight         487.77

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

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

_cell_length_a                   8.9897(9)
_cell_length_b                   10.1575(10)
_cell_length_c                   15.3828(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8600(10)
_cell_angle_gamma                90.00
_cell_volume                     1391.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6856
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.83

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15981
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         27.55
_reflns_number_total             6255
_reflns_number_gt                5152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0559P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         6255
_refine_ls_number_parameters     288
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_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 0.27189(4) 0.17055(4) 0.30206(3) 0.03963(11) Uani 1 1 d . . .
Si2 Si 0.02881(7) 0.29726(7) 0.15529(4) 0.05049(17) Uani 1 1 d . . .
Si1 Si 0.32792(8) 0.25468(8) 0.09598(5) 0.05393(19) Uani 1 1 d . . .
N3 N 0.2095(2) 0.2401(2) 0.17460(12) 0.0430(4) Uani 1 1 d . . .
N2 N 0.4675(2) 0.0681(2) 0.32044(13) 0.0480(5) Uani 1 1 d . . .
C1 C 0.3159(3) -0.1014(2) 0.24082(16) 0.0530(6) Uani 1 1 d . . .
H1 H 0.3130 -0.0537 0.1852 0.064 Uiso 1 1 calc R . .
N1 N 0.1880(3) -0.0475(2) 0.28440(15) 0.0570(5) Uani 1 1 d . . .
C19 C 0.3323(3) 0.2223(3) 0.46787(16) 0.0606(7) Uani 1 1 d . . .
C14 C 0.1873(3) 0.2825(3) 0.43990(16) 0.0623(7) Uani 1 1 d . . .
C13 C 0.2087(4) 0.3798(3) 0.37740(18) 0.0649(7) Uani 1 1 d . . .
H13 H 0.1346 0.4331 0.3475 0.078 Uiso 1 1 calc R . .
C6 C 0.4652(3) -0.0685(3) 0.29377(16) 0.0533(6) Uani 1 1 d . . .
H6 H 0.4757 -0.1225 0.3471 0.064 Uiso 1 1 calc R . .
C11 C 0.4381(3) 0.2843(3) 0.42024(18) 0.0656(7) Uani 1 1 d . . .
C25 C -0.0805(3) 0.2402(4) 0.2451(2) 0.0741(9) Uani 1 1 d . . .
H25A H -0.0125 0.2040 0.2927 0.111 Uiso 1 1 calc R . .
H25B H -0.1516 0.1740 0.2223 0.111 Uiso 1 1 calc R . .
H25C H -0.1329 0.3136 0.2659 0.111 Uiso 1 1 calc R . .
C12 C 0.3631(4) 0.3816(3) 0.36848(19) 0.0674(8) Uani 1 1 d . . .
H12 H 0.4078 0.4396 0.3331 0.081 Uiso 1 1 calc R . .
C18 C 0.3439(4) 0.1232(3) 0.53224(18) 0.0781(10) Uani 1 1 d . . .
H18 H 0.4362 0.0843 0.5513 0.094 Uiso 1 1 calc R . .
C10 C 0.5960(4) 0.2363(4) 0.4169(2) 0.0864(11) Uani 1 1 d . . .
H10A H 0.6536 0.2439 0.4748 0.104 Uiso 1 1 calc R . .
H10B H 0.6433 0.2916 0.3771 0.104 Uiso 1 1 calc R . .
C15 C 0.0611(4) 0.2386(4) 0.4773(2) 0.0842(10) Uani 1 1 d . . .
H15 H -0.0329 0.2755 0.4597 0.101 Uiso 1 1 calc R . .
C17 C 0.2187(6) 0.0845(4) 0.5667(2) 0.1001(14) Uani 1 1 d . . .
H17 H 0.2264 0.0188 0.6092 0.120 Uiso 1 1 calc R . .
C24 C 0.0111(4) 0.4816(3) 0.1547(2) 0.0777(9) Uani 1 1 d . . .
H24A H 0.0600 0.5163 0.2093 0.117 Uiso 1 1 calc R . .
H24B H -0.0932 0.5055 0.1474 0.117 Uiso 1 1 calc R . .
H24C H 0.0573 0.5171 0.1072 0.117 Uiso 1 1 calc R . .
C9 C 0.5988(3) 0.0948(3) 0.3866(2) 0.0691(8) Uani 1 1 d . . .
H9A H 0.6904 0.0784 0.3614 0.083 Uiso 1 1 calc R . .
H9B H 0.5975 0.0363 0.4363 0.083 Uiso 1 1 calc R . .
C5 C 0.5918(4) -0.1076(4) 0.2410(2) 0.0808(10) Uani 1 1 d . . .
H5A H 0.5848 -0.0541 0.1884 0.097 Uiso 1 1 calc R . .
H5B H 0.6879 -0.0895 0.2758 0.097 Uiso 1 1 calc R . .
C23 C -0.0765(3) 0.2370(4) 0.0499(2) 0.0813(10) Uani 1 1 d . . .
H23A H -0.0274 0.2669 0.0018 0.122 Uiso 1 1 calc R . .
H23B H -0.1772 0.2707 0.0433 0.122 Uiso 1 1 calc R . .
H23C H -0.0791 0.1426 0.0502 0.122 Uiso 1 1 calc R . .
C7 C 0.1841(5) -0.1061(4) 0.3719(2) 0.0930(12) Uani 1 1 d . . .
H7A H 0.1025 -0.0686 0.3978 0.139 Uiso 1 1 calc R . .
H7B H 0.2770 -0.0882 0.4086 0.139 Uiso 1 1 calc R . .
H7C H 0.1702 -0.1995 0.3661 0.139 Uiso 1 1 calc R . .
C8 C 0.0432(4) -0.0700(4) 0.2267(3) 0.0949(12) Uani 1 1 d . . .
H8A H 0.0205 -0.1624 0.2248 0.142 Uiso 1 1 calc R . .
H8B H 0.0513 -0.0391 0.1686 0.142 Uiso 1 1 calc R . .
H8C H -0.0356 -0.0230 0.2496 0.142 Uiso 1 1 calc R . .
C4 C 0.5850(5) -0.2524(4) 0.2152(3) 0.1043(13) Uani 1 1 d . . .
H4A H 0.6624 -0.2713 0.1788 0.125 Uiso 1 1 calc R . .
H4B H 0.6035 -0.3066 0.2675 0.125 Uiso 1 1 calc R . .
C16 C 0.0775(5) 0.1429(4) 0.5385(2) 0.1012(13) Uani 1 1 d . . .
H16 H -0.0061 0.1146 0.5628 0.121 Uiso 1 1 calc R . .
C3 C 0.4328(5) -0.2851(4) 0.1654(3) 0.1060(14) Uani 1 1 d . . .
H3A H 0.4278 -0.3787 0.1530 0.127 Uiso 1 1 calc R . .
H3B H 0.4200 -0.2385 0.1099 0.127 Uiso 1 1 calc R . .
C2 C 0.3066(5) -0.2477(3) 0.2169(2) 0.0883(10) Uani 1 1 d . . .
H2A H 0.3136 -0.3001 0.2700 0.106 Uiso 1 1 calc R . .
H2B H 0.2106 -0.2661 0.1820 0.106 Uiso 1 1 calc R . .
C22 C 0.2750(4) 0.3884(4) 0.0133(2) 0.0782(9) Uani 1 1 d . . .
H22A H 0.1750 0.3732 -0.0157 0.117 Uiso 1 1 calc R . .
H22B H 0.3439 0.3883 -0.0292 0.117 Uiso 1 1 calc R . .
H22C H 0.2791 0.4721 0.0426 0.117 Uiso 1 1 calc R . .
C20 C 0.5225(3) 0.2952(5) 0.1473(2) 0.0951(13) Uani 1 1 d . . .
H20A H 0.5209 0.3741 0.1816 0.143 Uiso 1 1 calc R . .
H20B H 0.5850 0.3086 0.1023 0.143 Uiso 1 1 calc R . .
H20C H 0.5618 0.2239 0.1846 0.143 Uiso 1 1 calc R . .
C21 C 0.3335(5) 0.1013(4) 0.0288(2) 0.0931(12) Uani 1 1 d . . .
H21A H 0.3985 0.0379 0.0610 0.140 Uiso 1 1 calc R . .
H21B H 0.3708 0.1220 -0.0251 0.140 Uiso 1 1 calc R . .
H21C H 0.2341 0.0654 0.0162 0.140 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 N2 2.029(2) . ?
Sc1 N3 2.0873(19) . ?
Sc1 N1 2.343(2) . ?
Sc1 C12 2.467(3) . ?
Sc1 C11 2.476(2) . ?
Sc1 C13 2.523(3) . ?
Sc1 C19 2.588(2) . ?
Sc1 C14 2.609(2) . ?
Si2 N3 1.7123(19) . ?
Si2 C23 1.866(3) . ?
Si2 C24 1.879(3) . ?
Si2 C25 1.893(3) . ?
Si1 N3 1.7232(18) . ?
Si1 C20 1.864(3) . ?
Si1 C21 1.874(4) . ?
Si1 C22 1.877(3) . ?
N2 C6 1.446(3) . ?
N2 C9 1.474(3) . ?
C1 C6 1.510(4) . ?
C1 N1 1.511(3) . ?
C1 C2 1.530(4) . ?
C1 H1 0.9800 . ?
N1 C7 1.476(4) . ?
N1 C8 1.489(4) . ?
C19 C18 1.405(4) . ?
C19 C11 1.425(4) . ?
C19 C14 1.451(4) . ?
C14 C13 1.410(4) . ?
C14 C15 1.413(4) . ?
C13 C12 1.414(4) . ?
C13 H13 0.9300 . ?
C6 C5 1.537(4) . ?
C6 H6 0.9800 . ?
C11 C12 1.386(4) . ?
C11 C10 1.508(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C12 H12 0.9300 . ?
C18 C17 1.366(6) . ?
C18 H18 0.9300 . ?
C10 C9 1.512(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C15 C16 1.347(5) . ?
C15 H15 0.9300 . ?
C17 C16 1.415(6) . ?
C17 H17 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 C4 1.523(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4 C3 1.510(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C16 H16 0.9300 . ?
C3 C2 1.518(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
N2 Sc1 N3 114.88(8) . . ?
N2 Sc1 N1 77.93(8) . . ?
N3 Sc1 N1 99.80(8) . . ?
N2 Sc1 C12 98.92(10) . . ?
N3 Sc1 C12 97.25(9) . . ?
N1 Sc1 C12 162.36(9) . . ?
N2 Sc1 C11 73.27(9) . . ?
N3 Sc1 C11 126.11(10) . . ?
N1 Sc1 C11 132.72(10) . . ?
C12 Sc1 C11 32.56(10) . . ?
N2 Sc1 C13 127.82(9) . . ?
N3 Sc1 C13 95.61(9) . . ?
N1 Sc1 C13 139.49(9) . . ?
C12 Sc1 C13 32.90(10) . . ?
C11 Sc1 C13 54.61(10) . . ?
N2 Sc1 C19 84.60(8) . . ?
N3 Sc1 C19 148.22(9) . . ?
N1 Sc1 C19 109.09(9) . . ?
C12 Sc1 C19 53.29(10) . . ?
C11 Sc1 C19 32.59(10) . . ?
C13 Sc1 C19 53.57(9) . . ?
N2 Sc1 C14 116.97(8) . . ?
N3 Sc1 C14 123.02(8) . . ?
N1 Sc1 C14 112.40(9) . . ?
C12 Sc1 C14 53.27(10) . . ?
C11 Sc1 C14 54.11(10) . . ?
C13 Sc1 C14 31.83(9) . . ?
C19 Sc1 C14 32.41(8) . . ?
N3 Si2 C23 113.34(13) . . ?
N3 Si2 C24 114.61(14) . . ?
C23 Si2 C24 106.85(17) . . ?
N3 Si2 C25 110.16(12) . . ?
C23 Si2 C25 106.37(16) . . ?
C24 Si2 C25 104.86(17) . . ?
N3 Si1 C20 110.81(13) . . ?
N3 Si1 C21 112.41(14) . . ?
C20 Si1 C21 108.9(2) . . ?
N3 Si1 C22 114.45(13) . . ?
C20 Si1 C22 105.27(17) . . ?
C21 Si1 C22 104.57(16) . . ?
Si2 N3 Si1 120.77(11) . . ?
Si2 N3 Sc1 113.85(9) . . ?
Si1 N3 Sc1 125.16(10) . . ?
C6 N2 C9 110.5(2) . . ?
C6 N2 Sc1 118.28(16) . . ?
C9 N2 Sc1 126.80(17) . . ?
C6 C1 N1 110.8(2) . . ?
C6 C1 C2 111.1(2) . . ?
N1 C1 C2 116.1(2) . . ?
C6 C1 H1 106.1 . . ?
N1 C1 H1 106.1 . . ?
C2 C1 H1 106.1 . . ?
C7 N1 C8 110.7(3) . . ?
C7 N1 C1 111.9(2) . . ?
C8 N1 C1 109.6(2) . . ?
C7 N1 Sc1 108.84(19) . . ?
C8 N1 Sc1 117.1(2) . . ?
C1 N1 Sc1 98.16(14) . . ?
C18 C19 C11 133.5(3) . . ?
C18 C19 C14 119.2(3) . . ?
C11 C19 C14 107.3(2) . . ?
C18 C19 Sc1 122.29(19) . . ?
C11 C19 Sc1 69.37(14) . . ?
C14 C19 Sc1 74.60(14) . . ?
C13 C14 C15 133.7(3) . . ?
C13 C14 C19 107.3(3) . . ?
C15 C14 C19 119.0(3) . . ?
C13 C14 Sc1 70.69(14) . . ?
C15 C14 Sc1 122.2(2) . . ?
C19 C14 Sc1 72.99(14) . . ?
C14 C13 C12 107.6(3) . . ?
C14 C13 Sc1 77.48(15) . . ?
C12 C13 Sc1 71.37(15) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
Sc1 C13 H13 117.0 . . ?
N2 C6 C1 110.0(2) . . ?
N2 C6 C5 114.5(2) . . ?
C1 C6 C5 109.0(2) . . ?
N2 C6 H6 107.7 . . ?
C1 C6 H6 107.7 . . ?
C5 C6 H6 107.7 . . ?
C12 C11 C19 107.7(3) . . ?
C12 C11 C10 126.7(3) . . ?
C19 C11 C10 125.0(3) . . ?
C12 C11 Sc1 73.36(15) . . ?
C19 C11 Sc1 78.05(15) . . ?
C10 C11 Sc1 107.49(18) . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C12 C13 110.0(3) . . ?
C11 C12 Sc1 74.08(15) . . ?
C13 C12 Sc1 75.72(16) . . ?
C11 C12 H12 125.0 . . ?
C13 C12 H12 125.0 . . ?
Sc1 C12 H12 117.0 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C11 C10 C9 111.9(3) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C9 C10 110.0(2) . . ?
N2 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C4 C5 C6 112.4(3) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
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 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 C5 110.2(3) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C4 C3 C2 111.8(3) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C3 C2 C1 110.4(3) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.037
