# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_094ZRT18
_database_code_depnum_ccdc_archive 'CCDC 1934852'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT410_094ZRT18            
;
PROBLEM: Short Intra H...H Contact  H37A     ..H36D     .       1.83 Ang.  
RESPONSE: The tetrahydrofuran molecule bound to Sc1  was disordered. The
thermal ellipsoids of the second and third C atoms were elongated due to high 
thermal motion. 
This has been modelled by using PART commands to separate out 
C35A/C36A and C35B/C36B into
two parts which were refined on FVAR2 to give a value of 0.54847.
The thermal ellipsoids now look satisfactory and no further restraints or
constraints have been applied. This has however resulted in a close contact
between H37A and H36D which is one of the H atoms bound to one of the split
C atoms C36B.
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H58 N O2 Sc Si'
_chemical_formula_sum            'C37 H58 N O2 Sc Si'
_chemical_formula_weight         621.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.85040(10)
_cell_length_b                   16.9140(2)
_cell_length_c                   18.1946(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.4790(10)
_cell_angle_gamma                90
_cell_volume                     3546.43(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14788
_cell_measurement_theta_min      3.6060
_cell_measurement_theta_max      76.4910

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    2.325
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_T_min  0.81044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            27961
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.615
_diffrn_reflns_theta_max         76.677
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7391
_reflns_number_gt                6718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+1.2182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7391
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.82563(11) 0.49145(8) 0.14168(7) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.76375(12) 0.46142(8) 0.06921(8) 0.0214(3) Uani 1 1 d . . . . .
C3 C 0.83898(12) 0.42349(8) 0.03083(7) 0.0216(3) Uani 1 1 d . . . . .
C4 C 1.06577(12) 0.40680(8) 0.06668(8) 0.0240(3) Uani 1 1 d . . . . .
C5 C 1.16349(12) 0.42607(9) 0.12146(9) 0.0273(3) Uani 1 1 d . . . . .
C6 C 1.15638(12) 0.47395(8) 0.18500(8) 0.0258(3) Uani 1 1 d . . . . .
C7 C 1.05118(12) 0.50164(8) 0.19451(8) 0.0218(3) Uani 1 1 d . . . . .
C8 C 0.94673(11) 0.47641(7) 0.14341(7) 0.0187(3) Uani 1 1 d . . . . .
C9 C 0.95506(12) 0.43180(7) 0.07710(7) 0.0200(3) Uani 1 1 d . . . . .
C10 C 0.63418(13) 0.46749(9) 0.03902(9) 0.0303(3) Uani 1 1 d . . . . .
H10A H 0.6142 0.4523 -0.0144 0.045 Uiso 1 1 calc R U . . .
H10B H 0.6092 0.5220 0.0442 0.045 Uiso 1 1 calc R U . . .
H10C H 0.5949 0.4321 0.0677 0.045 Uiso 1 1 calc R U . . .
C11 C 0.80175(14) 0.38490(9) -0.04573(8) 0.0310(3) Uani 1 1 d . . . . .
H11A H 0.7181 0.3923 -0.0653 0.047 Uiso 1 1 calc R U . . .
H11B H 0.8193 0.3282 -0.0411 0.047 Uiso 1 1 calc R U . . .
H11C H 0.8436 0.4090 -0.0805 0.047 Uiso 1 1 calc R U . . .
C12 C 1.07565(15) 0.36198(10) -0.00334(10) 0.0353(4) Uani 1 1 d . . . . .
H12A H 1.1040 0.3976 -0.0376 0.053 Uiso 1 1 calc R U . . .
H12B H 0.9993 0.3413 -0.0288 0.053 Uiso 1 1 calc R U . . .
H12C H 1.1301 0.3180 0.0109 0.053 Uiso 1 1 calc R U . . .
C13 C 1.28257(15) 0.40139(12) 0.11277(12) 0.0451(4) Uani 1 1 d . . . . .
H13A H 1.2763 0.3798 0.0620 0.068 Uiso 1 1 calc R U . . .
H13B H 1.3143 0.3610 0.1505 0.068 Uiso 1 1 calc R U . . .
H13C H 1.3342 0.4474 0.1202 0.068 Uiso 1 1 calc R U . . .
C14 C 1.26741(13) 0.49771(11) 0.24099(11) 0.0386(4) Uani 1 1 d . . . . .
H14A H 1.3061 0.5398 0.2191 0.058 Uiso 1 1 calc R U . . .
H14B H 1.3190 0.4518 0.2524 0.058 Uiso 1 1 calc R U . . .
H14C H 1.2488 0.5169 0.2876 0.058 Uiso 1 1 calc R U . . .
C15 C 1.04664(13) 0.56542(9) 0.25174(9) 0.0308(3) Uani 1 1 d . . . . .
H15A H 1.0609 0.5420 0.3023 0.046 Uiso 1 1 calc R U . . .
H15B H 0.9699 0.5904 0.2396 0.046 Uiso 1 1 calc R U . . .
H15C H 1.1061 0.6053 0.2504 0.046 Uiso 1 1 calc R U . . .
C16 C 0.82117(15) 0.53250(10) 0.31416(9) 0.0341(3) Uani 1 1 d . . . . .
H16A H 0.7693 0.5299 0.3489 0.051 Uiso 1 1 calc R U . . .
H16B H 0.8389 0.5879 0.3057 0.051 Uiso 1 1 calc R U . . .
H16C H 0.8933 0.5042 0.3362 0.051 Uiso 1 1 calc R U . . .
C17 C 0.60457(14) 0.53882(10) 0.19854(11) 0.0380(4) Uani 1 1 d . . . . .
H17A H 0.5486 0.5080 0.1613 0.057 Uiso 1 1 calc R U . . .
H17B H 0.6144 0.5911 0.1776 0.057 Uiso 1 1 calc R U . . .
H17C H 0.5759 0.5449 0.2446 0.057 Uiso 1 1 calc R U . . .
C18 C 0.69008(12) 0.33421(9) 0.27492(8) 0.0242(3) Uani 1 1 d . . . . .
C19 C 0.72966(15) 0.35779(10) 0.35860(9) 0.0321(3) Uani 1 1 d . . . . .
H19A H 0.8146 0.3608 0.3729 0.048 Uiso 1 1 calc R U . . .
H19B H 0.7028 0.3182 0.3899 0.048 Uiso 1 1 calc R U . . .
H19C H 0.6968 0.4095 0.3663 0.048 Uiso 1 1 calc R U . . .
C20 C 0.55726(13) 0.34088(11) 0.25157(10) 0.0357(4) Uani 1 1 d . . . . .
H20A H 0.5339 0.3949 0.2607 0.054 Uiso 1 1 calc R U . . .
H20B H 0.5227 0.3037 0.2813 0.054 Uiso 1 1 calc R U . . .
H20C H 0.5304 0.3283 0.1977 0.054 Uiso 1 1 calc R U . . .
C21 C 0.72420(14) 0.24774(9) 0.26705(9) 0.0309(3) Uani 1 1 d . . . . .
H21A H 0.6999 0.2317 0.2139 0.046 Uiso 1 1 calc R U . . .
H21B H 0.6859 0.2141 0.2978 0.046 Uiso 1 1 calc R U . . .
H21C H 0.8085 0.2422 0.2844 0.046 Uiso 1 1 calc R U . . .
C22 C 0.73641(12) 0.19128(7) 0.04828(7) 0.0195(3) Uani 1 1 d . . . . .
C23 C 0.80925(12) 0.13677(8) 0.02258(8) 0.0225(3) Uani 1 1 d . . . . .
C24 C 0.76048(14) 0.06888(8) -0.01553(8) 0.0280(3) Uani 1 1 d . . . . .
H24 H 0.8097 0.0315 -0.0315 0.034 Uiso 1 1 calc R U . . .
C25 C 0.64260(14) 0.05455(8) -0.03069(8) 0.0296(3) Uani 1 1 d . . . . .
H25 H 0.6111 0.0075 -0.0559 0.036 Uiso 1 1 calc R U . . .
C26 C 0.57099(13) 0.10989(8) -0.00852(8) 0.0266(3) Uani 1 1 d . . . . .
H26 H 0.4896 0.1010 -0.0201 0.032 Uiso 1 1 calc R U . . .
C27 C 0.61528(12) 0.17846(8) 0.03043(7) 0.0216(3) Uani 1 1 d . . . . .
C28 C 0.93855(13) 0.15110(8) 0.03457(9) 0.0279(3) Uani 1 1 d . . . . .
H28 H 0.9567 0.2032 0.0607 0.033 Uiso 1 1 calc R U . . .
C29 C 0.97433(17) 0.15573(11) -0.04094(11) 0.0410(4) Uani 1 1 d . . . . .
H29A H 0.9564 0.1055 -0.0680 0.061 Uiso 1 1 calc R U . . .
H29B H 1.0579 0.1660 -0.0316 0.061 Uiso 1 1 calc R U . . .
H29C H 0.9317 0.1986 -0.0715 0.061 Uiso 1 1 calc R U . . .
C30 C 1.00853(16) 0.08738(10) 0.08528(11) 0.0427(4) Uani 1 1 d . . . . .
H30A H 0.9851 0.0857 0.1335 0.064 Uiso 1 1 calc R U . . .
H30B H 1.0914 0.0998 0.0946 0.064 Uiso 1 1 calc R U . . .
H30C H 0.9939 0.0359 0.0602 0.064 Uiso 1 1 calc R U . . .
C31 C 0.53246(12) 0.23889(8) 0.05072(8) 0.0242(3) Uani 1 1 d . . . . .
H31 H 0.5791 0.2760 0.0887 0.029 Uiso 1 1 calc R U . . .
C32 C 0.47433(15) 0.28720(9) -0.01892(9) 0.0341(3) Uani 1 1 d . . . . .
H32A H 0.5340 0.3120 -0.0406 0.051 Uiso 1 1 calc R U . . .
H32B H 0.4255 0.3283 -0.0042 0.051 Uiso 1 1 calc R U . . .
H32C H 0.4262 0.2523 -0.0566 0.051 Uiso 1 1 calc R U . . .
C33 C 0.44074(15) 0.20077(10) 0.08602(11) 0.0387(4) Uani 1 1 d . . . . .
H33A H 0.3912 0.1661 0.0489 0.058 Uiso 1 1 calc R U . . .
H33B H 0.3932 0.2421 0.1015 0.058 Uiso 1 1 calc R U . . .
H33C H 0.4790 0.1697 0.1303 0.058 Uiso 1 1 calc R U . . .
N1 N 0.74399(10) 0.38373(7) 0.22554(6) 0.0204(2) Uani 1 1 d . . . . .
O1 O 0.78259(8) 0.25443(5) 0.08952(5) 0.02120(19) Uani 1 1 d . . . . .
Si1 Si 0.74873(3) 0.48569(2) 0.22189(2) 0.02155(9) Uani 1 1 d . . . . .
Sc1 Sc 0.83733(2) 0.34824(2) 0.14901(2) 0.01647(7) Uani 1 1 d . . . . .
O2 O 0.99363(8) 0.30540(6) 0.22585(5) 0.0247(2) Uani 1 1 d . . . . .
C34 C 1.03900(13) 0.33540(9) 0.30269(8) 0.0272(3) Uani 1 1 d . . . . .
H34A H 0.9913 0.3165 0.3371 0.033 Uiso 1 1 calc R U . A 1
H34B H 1.0398 0.3939 0.3032 0.033 Uiso 1 1 calc R U . A 1
C37 C 1.07335(18) 0.24662(11) 0.20881(10) 0.0473(5) Uani 1 1 d . . . . .
H37A H 1.1233 0.2694 0.1775 0.057 Uiso 1 1 calc R U . B 1
H37B H 1.0310 0.2005 0.1822 0.057 Uiso 1 1 calc R U . B 1
C35A C 1.1590(6) 0.3034(4) 0.3255(4) 0.0355(12) Uani 0.548(8) 1 d . . P C 1
H35A H 1.1849 0.2983 0.3811 0.043 Uiso 0.548(8) 1 calc R U P C 1
H35B H 1.2147 0.3369 0.3066 0.043 Uiso 0.548(8) 1 calc R U P C 1
C36A C 1.1448(5) 0.2235(3) 0.2876(2) 0.0493(16) Uani 0.548(8) 1 d . . P C 1
H36A H 1.1022 0.1862 0.3132 0.059 Uiso 0.548(8) 1 calc R U P C 1
H36B H 1.2206 0.2002 0.2853 0.059 Uiso 0.548(8) 1 calc R U P C 1
C35B C 1.1386(7) 0.2783(5) 0.3363(4) 0.0338(14) Uani 0.452(8) 1 d . . P C 2
H35C H 1.1956 0.3033 0.3784 0.041 Uiso 0.452(8) 1 calc R U P C 2
H35D H 1.1090 0.2292 0.3547 0.041 Uiso 0.452(8) 1 calc R U P C 2
C36B C 1.1915(4) 0.2620(4) 0.2695(3) 0.0379(14) Uani 0.452(8) 1 d . . P C 2
H36C H 1.2425 0.2149 0.2775 0.045 Uiso 0.452(8) 1 calc R U P C 2
H36D H 1.2343 0.3081 0.2564 0.045 Uiso 0.452(8) 1 calc R U P C 2


_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
C1 C2 1.4436(18) . ?
C1 C8 1.4506(18) . ?
C1 Si1 1.8947(14) . ?
C1 Sc1 2.4282(13) . ?
C2 C3 1.4086(19) . ?
C2 C10 1.5089(19) . ?
C2 Sc1 2.4378(13) . ?
C3 C9 1.4425(18) . ?
C3 C11 1.5083(19) . ?
C3 Sc1 2.5027(13) . ?
C4 C5 1.379(2) . ?
C4 C9 1.4324(19) . ?
C4 C12 1.510(2) . ?
C5 C6 1.430(2) . ?
C5 C13 1.515(2) . ?
C6 C7 1.380(2) . ?
C6 C14 1.519(2) . ?
C7 C8 1.4291(18) . ?
C7 C15 1.5089(19) . ?
C8 C9 1.4457(18) . ?
C8 Sc1 2.5401(13) . ?
C9 Sc1 2.5508(13) . ?
C16 Si1 1.8735(16) . ?
C17 Si1 1.8889(16) . ?
C18 N1 1.4780(17) . ?
C18 C21 1.533(2) . ?
C18 C20 1.536(2) . ?
C18 C19 1.538(2) . ?
C22 O1 1.3461(15) . ?
C22 C27 1.4126(19) . ?
C22 C23 1.4149(19) . ?
C23 C24 1.3952(19) . ?
C23 C28 1.516(2) . ?
C24 C25 1.381(2) . ?
C25 C26 1.385(2) . ?
C26 C27 1.3962(19) . ?
C27 C31 1.5209(19) . ?
C28 C30 1.531(2) . ?
C28 C29 1.531(2) . ?
C31 C33 1.528(2) . ?
C31 C32 1.530(2) . ?
N1 Si1 1.7272(12) . ?
N1 Sc1 2.0593(11) . ?
O1 Sc1 1.9450(9) . ?
Si1 Sc1 2.9858(4) . ?
Sc1 O2 2.1686(9) . ?
O2 C37 1.4539(18) . ?
O2 C34 1.4665(16) . ?
C34 C35A 1.488(7) . ?
C34 C35B 1.537(7) . ?
C37 C36A 1.536(4) . ?
C37 C36B 1.589(4) . ?
C35A C36A 1.509(8) . ?
C35B C36B 1.518(10) . ?

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
C2 C1 C8 104.32(11) . . ?
C2 C1 Si1 116.89(10) . . ?
C8 C1 Si1 128.71(10) . . ?
C2 C1 Sc1 73.11(7) . . ?
C8 C1 Sc1 77.31(7) . . ?
Si1 C1 Sc1 86.44(5) . . ?
C3 C2 C1 111.57(12) . . ?
C3 C2 C10 123.95(13) . . ?
C1 C2 C10 124.45(13) . . ?
C3 C2 Sc1 75.98(8) . . ?
C1 C2 Sc1 72.38(7) . . ?
C10 C2 Sc1 117.55(9) . . ?
C2 C3 C9 107.09(11) . . ?
C2 C3 C11 124.91(13) . . ?
C9 C3 C11 127.96(13) . . ?
C2 C3 Sc1 70.92(8) . . ?
C9 C3 Sc1 75.26(7) . . ?
C11 C3 Sc1 120.95(9) . . ?
C5 C4 C9 118.37(13) . . ?
C5 C4 C12 120.73(13) . . ?
C9 C4 C12 120.89(13) . . ?
C4 C5 C6 121.34(13) . . ?
C4 C5 C13 120.35(15) . . ?
C6 C5 C13 118.18(14) . . ?
C7 C6 C5 121.26(13) . . ?
C7 C6 C14 119.53(14) . . ?
C5 C6 C14 119.15(13) . . ?
C6 C7 C8 119.20(13) . . ?
C6 C7 C15 120.51(13) . . ?
C8 C7 C15 119.85(12) . . ?
C7 C8 C9 118.79(12) . . ?
C7 C8 C1 131.62(12) . . ?
C9 C8 C1 109.46(11) . . ?
C7 C8 Sc1 126.98(9) . . ?
C9 C8 Sc1 73.91(7) . . ?
C1 C8 Sc1 68.84(7) . . ?
C4 C9 C3 132.24(13) . . ?
C4 C9 C8 120.49(12) . . ?
C3 C9 C8 107.25(11) . . ?
C4 C9 Sc1 122.12(9) . . ?
C3 C9 Sc1 71.59(7) . . ?
C8 C9 Sc1 73.10(7) . . ?
N1 C18 C21 108.85(11) . . ?
N1 C18 C20 110.52(12) . . ?
C21 C18 C20 108.66(13) . . ?
N1 C18 C19 112.31(12) . . ?
C21 C18 C19 108.29(12) . . ?
C20 C18 C19 108.13(13) . . ?
O1 C22 C27 120.61(12) . . ?
O1 C22 C23 120.08(12) . . ?
C27 C22 C23 119.31(12) . . ?
C24 C23 C22 119.12(13) . . ?
C24 C23 C28 119.39(13) . . ?
C22 C23 C28 121.49(12) . . ?
C25 C24 C23 121.75(14) . . ?
C24 C25 C26 118.90(13) . . ?
C25 C26 C27 121.72(14) . . ?
C26 C27 C22 119.06(13) . . ?
C26 C27 C31 119.60(13) . . ?
C22 C27 C31 121.31(12) . . ?
C23 C28 C30 111.19(13) . . ?
C23 C28 C29 111.17(13) . . ?
C30 C28 C29 110.63(14) . . ?
C27 C31 C33 112.40(12) . . ?
C27 C31 C32 110.44(12) . . ?
C33 C31 C32 110.27(13) . . ?
C18 N1 Si1 127.72(9) . . ?
C18 N1 Sc1 128.48(9) . . ?
Si1 N1 Sc1 103.75(6) . . ?
C22 O1 Sc1 175.63(9) . . ?
N1 Si1 C16 113.56(7) . . ?
N1 Si1 C17 116.61(7) . . ?
C16 Si1 C17 101.66(8) . . ?
N1 Si1 C1 96.13(6) . . ?
C16 Si1 C1 117.79(7) . . ?
C17 Si1 C1 111.99(7) . . ?
N1 Si1 Sc1 42.06(4) . . ?
C16 Si1 Sc1 126.29(6) . . ?
C17 Si1 Sc1 131.59(6) . . ?
C1 Si1 Sc1 54.26(4) . . ?
O1 Sc1 N1 116.88(4) . . ?
O1 Sc1 O2 102.13(4) . . ?
N1 Sc1 O2 100.03(4) . . ?
O1 Sc1 C1 140.89(4) . . ?
N1 Sc1 C1 73.35(5) . . ?
O2 Sc1 C1 113.45(4) . . ?
O1 Sc1 C2 106.41(4) . . ?
N1 Sc1 C2 89.99(5) . . ?
O2 Sc1 C2 141.21(4) . . ?
C1 Sc1 C2 34.51(4) . . ?
O1 Sc1 C3 90.29(4) . . ?
N1 Sc1 C3 123.07(5) . . ?
O2 Sc1 C3 123.18(4) . . ?
C1 Sc1 C3 57.13(4) . . ?
C2 Sc1 C3 33.10(5) . . ?
O1 Sc1 C8 141.35(4) . . ?
N1 Sc1 C8 97.93(4) . . ?
O2 Sc1 C8 86.78(4) . . ?
C1 Sc1 C8 33.86(4) . . ?
C2 Sc1 C8 54.62(4) . . ?
C3 Sc1 C8 54.92(4) . . ?
O1 Sc1 C9 108.53(4) . . ?
N1 Sc1 C9 129.01(4) . . ?
O2 Sc1 C9 91.65(4) . . ?
C1 Sc1 C9 56.64(4) . . ?
C2 Sc1 C9 54.68(4) . . ?
C3 Sc1 C9 33.15(4) . . ?
C8 Sc1 C9 32.99(4) . . ?
O1 Sc1 Si1 140.91(3) . . ?
N1 Sc1 Si1 34.19(3) . . ?
O2 Sc1 Si1 108.05(3) . . ?
C1 Sc1 Si1 39.30(3) . . ?
C2 Sc1 Si1 62.55(3) . . ?
C3 Sc1 Si1 93.42(3) . . ?
C8 Sc1 Si1 65.73(3) . . ?
C9 Sc1 Si1 95.01(3) . . ?
C37 O2 C34 109.14(11) . . ?
C37 O2 Sc1 126.21(9) . . ?
C34 O2 Sc1 124.56(8) . . ?
O2 C34 C35A 104.7(3) . . ?
O2 C34 C35B 103.8(3) . . ?
O2 C37 C36A 102.69(18) . . ?
O2 C37 C36B 104.55(18) . . ?
C34 C35A C36A 101.6(4) . . ?
C35A C36A C37 100.2(4) . . ?
C36B C35B C34 102.6(5) . . ?
C35B C36B C37 97.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 5.18(15) . . . . ?
Si1 C1 C2 C3 -143.39(10) . . . . ?
Sc1 C1 C2 C3 -66.49(10) . . . . ?
C8 C1 C2 C10 -176.58(13) . . . . ?
Si1 C1 C2 C10 34.86(17) . . . . ?
Sc1 C1 C2 C10 111.76(13) . . . . ?
C8 C1 C2 Sc1 71.67(8) . . . . ?
Si1 C1 C2 Sc1 -76.90(8) . . . . ?
C1 C2 C3 C9 -2.90(15) . . . . ?
C10 C2 C3 C9 178.84(13) . . . . ?
Sc1 C2 C3 C9 -67.16(9) . . . . ?
C1 C2 C3 C11 179.24(13) . . . . ?
C10 C2 C3 C11 1.0(2) . . . . ?
Sc1 C2 C3 C11 114.98(13) . . . . ?
C1 C2 C3 Sc1 64.26(9) . . . . ?
C10 C2 C3 Sc1 -114.00(13) . . . . ?
C9 C4 C5 C6 -3.8(2) . . . . ?
C12 C4 C5 C6 174.85(14) . . . . ?
C9 C4 C5 C13 -179.63(14) . . . . ?
C12 C4 C5 C13 -0.9(2) . . . . ?
C4 C5 C6 C7 1.0(2) . . . . ?
C13 C5 C6 C7 176.93(15) . . . . ?
C4 C5 C6 C14 -176.15(14) . . . . ?
C13 C5 C6 C14 -0.3(2) . . . . ?
C5 C6 C7 C8 5.4(2) . . . . ?
C14 C6 C7 C8 -177.42(13) . . . . ?
C5 C6 C7 C15 -167.00(14) . . . . ?
C14 C6 C7 C15 10.2(2) . . . . ?
C6 C7 C8 C9 -8.74(19) . . . . ?
C15 C7 C8 C9 163.71(13) . . . . ?
C6 C7 C8 C1 175.98(14) . . . . ?
C15 C7 C8 C1 -11.6(2) . . . . ?
C6 C7 C8 Sc1 82.28(16) . . . . ?
C15 C7 C8 Sc1 -105.26(14) . . . . ?
C2 C1 C8 C7 170.14(14) . . . . ?
Si1 C1 C8 C7 -46.5(2) . . . . ?
Sc1 C1 C8 C7 -121.26(14) . . . . ?
C2 C1 C8 C9 -5.47(14) . . . . ?
Si1 C1 C8 C9 137.94(11) . . . . ?
Sc1 C1 C8 C9 63.13(9) . . . . ?
C2 C1 C8 Sc1 -68.60(8) . . . . ?
Si1 C1 C8 Sc1 74.81(10) . . . . ?
C5 C4 C9 C3 178.11(14) . . . . ?
C12 C4 C9 C3 -0.6(2) . . . . ?
C5 C4 C9 C8 0.26(19) . . . . ?
C12 C4 C9 C8 -178.42(13) . . . . ?
C5 C4 C9 Sc1 -88.09(14) . . . . ?
C12 C4 C9 Sc1 93.23(15) . . . . ?
C2 C3 C9 C4 -178.72(14) . . . . ?
C11 C3 C9 C4 -0.9(2) . . . . ?
Sc1 C3 C9 C4 117.04(15) . . . . ?
C2 C3 C9 C8 -0.65(14) . . . . ?
C11 C3 C9 C8 177.12(13) . . . . ?
Sc1 C3 C9 C8 -64.90(9) . . . . ?
C2 C3 C9 Sc1 64.24(9) . . . . ?
C11 C3 C9 Sc1 -117.98(14) . . . . ?
C7 C8 C9 C4 6.01(19) . . . . ?
C1 C8 C9 C4 -177.74(12) . . . . ?
Sc1 C8 C9 C4 -117.77(12) . . . . ?
C7 C8 C9 C3 -172.33(11) . . . . ?
C1 C8 C9 C3 3.93(14) . . . . ?
Sc1 C8 C9 C3 63.90(9) . . . . ?
C7 C8 C9 Sc1 123.77(11) . . . . ?
C1 C8 C9 Sc1 -59.97(9) . . . . ?
O1 C22 C23 C24 175.57(12) . . . . ?
C27 C22 C23 C24 -4.20(19) . . . . ?
O1 C22 C23 C28 -5.30(19) . . . . ?
C27 C22 C23 C28 174.93(13) . . . . ?
C22 C23 C24 C25 1.8(2) . . . . ?
C28 C23 C24 C25 -177.30(14) . . . . ?
C23 C24 C25 C26 1.1(2) . . . . ?
C24 C25 C26 C27 -1.8(2) . . . . ?
C25 C26 C27 C22 -0.6(2) . . . . ?
C25 C26 C27 C31 177.58(13) . . . . ?
O1 C22 C27 C26 -176.17(12) . . . . ?
C23 C22 C27 C26 3.60(19) . . . . ?
O1 C22 C27 C31 5.66(19) . . . . ?
C23 C22 C27 C31 -174.57(12) . . . . ?
C24 C23 C28 C30 -64.18(18) . . . . ?
C22 C23 C28 C30 116.69(15) . . . . ?
C24 C23 C28 C29 59.56(18) . . . . ?
C22 C23 C28 C29 -119.57(15) . . . . ?
C26 C27 C31 C33 47.28(18) . . . . ?
C22 C27 C31 C33 -134.56(14) . . . . ?
C26 C27 C31 C32 -76.33(16) . . . . ?
C22 C27 C31 C32 101.83(15) . . . . ?
C21 C18 N1 Si1 -171.13(10) . . . . ?
C20 C18 N1 Si1 69.62(15) . . . . ?
C19 C18 N1 Si1 -51.22(16) . . . . ?
C21 C18 N1 Sc1 5.64(16) . . . . ?
C20 C18 N1 Sc1 -113.61(12) . . . . ?
C19 C18 N1 Sc1 125.54(12) . . . . ?
C18 N1 Si1 C16 58.68(13) . . . . ?
Sc1 N1 Si1 C16 -118.72(7) . . . . ?
C18 N1 Si1 C17 -59.03(14) . . . . ?
Sc1 N1 Si1 C17 123.58(8) . . . . ?
C18 N1 Si1 C1 -177.39(11) . . . . ?
Sc1 N1 Si1 C1 5.22(6) . . . . ?
C18 N1 Si1 Sc1 177.40(14) . . . . ?
C2 C1 Si1 N1 64.72(10) . . . . ?
C8 C1 Si1 N1 -74.92(12) . . . . ?
Sc1 C1 Si1 N1 -4.31(5) . . . . ?
C2 C1 Si1 C16 -174.55(10) . . . . ?
C8 C1 Si1 C16 45.81(14) . . . . ?
Sc1 C1 Si1 C16 116.42(7) . . . . ?
C2 C1 Si1 C17 -57.22(12) . . . . ?
C8 C1 Si1 C17 163.14(12) . . . . ?
Sc1 C1 Si1 C17 -126.25(7) . . . . ?
C2 C1 Si1 Sc1 69.03(9) . . . . ?
C8 C1 Si1 Sc1 -70.61(11) . . . . ?
C37 O2 C34 C35A 10.2(3) . . . . ?
Sc1 O2 C34 C35A -166.6(3) . . . . ?
C37 O2 C34 C35B -11.2(3) . . . . ?
Sc1 O2 C34 C35B 172.1(3) . . . . ?
C34 O2 C37 C36A 18.6(3) . . . . ?
Sc1 O2 C37 C36A -164.7(3) . . . . ?
C34 O2 C37 C36B -18.2(3) . . . . ?
Sc1 O2 C37 C36B 158.5(3) . . . . ?
O2 C34 C35A C36A -35.2(5) . . . . ?
C35B C34 C35A C36A 55.0(14) . . . . ?
C34 C35A C36A C37 45.8(6) . . . . ?
O2 C37 C36A C35A -39.5(5) . . . . ?
C36B C37 C36A C35A 57.8(5) . . . . ?
O2 C34 C35B C36B 37.6(6) . . . . ?
C35A C34 C35B C36B -57.5(13) . . . . ?
C34 C35B C36B C37 -46.1(6) . . . . ?
O2 C37 C36B C35B 39.9(5) . . . . ?
C36A C37 C36B C35B -51.7(5) . . . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.043

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_095ZRT18
_database_code_depnum_ccdc_archive 'CCDC 1934854'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H45 B N O Sc Si'
_chemical_formula_sum            'C25 H45 B N O Sc Si'
_chemical_formula_weight         459.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.69500(10)
_cell_length_b                   18.2950(2)
_cell_length_c                   17.0861(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.5450(10)
_cell_angle_gamma                90
_cell_volume                     2642.37(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14427
_cell_measurement_theta_min      3.5910
_cell_measurement_theta_max      76.5580

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    2.916
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_T_min  0.83931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            21867
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.594
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5406
_reflns_number_gt                5189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+1.2640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5406
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_restrained_S_all      0.833
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.05578(14) 0.94183(7) 0.23645(8) 0.0225(2) Uani 1 1 d . . . . .
C2 C 0.02515(15) 0.87484(7) 0.18999(8) 0.0246(3) Uani 1 1 d . . . . .
C3 C 0.07721(15) 0.88018(7) 0.11834(8) 0.0237(3) Uani 1 1 d . . . . .
C4 C 0.20393(14) 0.98880(7) 0.05581(8) 0.0241(3) Uani 1 1 d . . . . .
C5 C 0.24900(15) 1.06128(7) 0.06786(8) 0.0263(3) Uani 1 1 d . . . . .
C6 C 0.22025(15) 1.10103(7) 0.13520(8) 0.0258(3) Uani 1 1 d . . . . .
C7 C 0.15208(15) 1.06819(7) 0.19171(8) 0.0233(2) Uani 1 1 d . . . . .
C8 C 0.11764(14) 0.99175(7) 0.18519(7) 0.0210(2) Uani 1 1 d . . . . .
C9 C 0.13699(14) 0.95331(7) 0.11444(7) 0.0218(2) Uani 1 1 d . . . . .
C10 C -0.04606(19) 0.80631(8) 0.21542(9) 0.0350(3) Uani 1 1 d . . . . .
H10A H -0.0532 0.7688 0.1738 0.052 Uiso 1 1 calc R U . . .
H10B H -0.1521 0.8171 0.2229 0.052 Uiso 1 1 calc R U . . .
H10C H 0.0208 0.7885 0.2662 0.052 Uiso 1 1 calc R U . . .
C11 C 0.06075(18) 0.82072(8) 0.05553(8) 0.0322(3) Uani 1 1 d . . . . .
H11A H 0.0030 0.7793 0.0711 0.048 Uiso 1 1 calc R U . . .
H11B H 0.1660 0.8046 0.0514 0.048 Uiso 1 1 calc R U . . .
H11C H 0.0026 0.8397 0.0033 0.048 Uiso 1 1 calc R U . . .
C12 C 0.22183(18) 0.94794(9) -0.01817(9) 0.0340(3) Uani 1 1 d . . . . .
H12A H 0.1174 0.9406 -0.0543 0.051 Uiso 1 1 calc R U . . .
H12B H 0.2712 0.9004 -0.0023 0.051 Uiso 1 1 calc R U . . .
H12C H 0.2885 0.9763 -0.0460 0.051 Uiso 1 1 calc R U . . .
C13 C 0.32377(19) 1.10001(9) 0.00747(10) 0.0383(3) Uani 1 1 d . . . . .
H13A H 0.4210 1.0745 0.0039 0.057 Uiso 1 1 calc R U . . .
H13B H 0.3490 1.1505 0.0250 0.057 Uiso 1 1 calc R U . . .
H13C H 0.2496 1.1000 -0.0455 0.057 Uiso 1 1 calc R U . . .
C14 C 0.26302(19) 1.18152(8) 0.14425(10) 0.0361(3) Uani 1 1 d . . . . .
H14A H 0.2508 1.1990 0.1967 0.054 Uiso 1 1 calc R U . . .
H14B H 0.1929 1.2094 0.1013 0.054 Uiso 1 1 calc R U . . .
H14C H 0.3730 1.1882 0.1407 0.054 Uiso 1 1 calc R U . . .
C15 C 0.09791(18) 1.11356(7) 0.25383(9) 0.0317(3) Uani 1 1 d . . . . .
H15A H 0.1903 1.1320 0.2933 0.047 Uiso 1 1 calc R U . . .
H15B H 0.0334 1.0834 0.2812 0.047 Uiso 1 1 calc R U . . .
H15C H 0.0348 1.1549 0.2274 0.047 Uiso 1 1 calc R U . . .
C16 C 0.14541(19) 1.01533(8) 0.41358(9) 0.0343(3) Uani 1 1 d . . . . .
H16A H 0.1723 1.0016 0.4706 0.051 Uiso 1 1 calc R U . . .
H16B H 0.0491 1.0452 0.4022 0.051 Uiso 1 1 calc R U . . .
H16C H 0.2326 1.0434 0.4012 0.051 Uiso 1 1 calc R U . . .
C17 C -0.0511(2) 0.88286(9) 0.38687(10) 0.0410(4) Uani 1 1 d . . . . .
H17A H -0.0352 0.8299 0.3863 0.061 Uiso 1 1 calc R U . . .
H17B H -0.1540 0.8953 0.3517 0.061 Uiso 1 1 calc R U . . .
H17C H -0.0483 0.8988 0.4419 0.061 Uiso 1 1 calc R U . . .
C18 C 0.37584(18) 0.84037(8) 0.42349(8) 0.0326(3) Uani 1 1 d . . . . .
C19 C 0.3451(3) 0.86641(13) 0.50377(10) 0.0618(6) Uani 1 1 d . . . . .
H19A H 0.3781 0.9175 0.5129 0.093 Uiso 1 1 calc R U . . .
H19B H 0.4056 0.8361 0.5476 0.093 Uiso 1 1 calc R U . . .
H19C H 0.2320 0.8622 0.5021 0.093 Uiso 1 1 calc R U . . .
C20 C 0.3309(2) 0.75928(9) 0.41221(11) 0.0441(4) Uani 1 1 d . . . . .
H20A H 0.2176 0.7535 0.4092 0.066 Uiso 1 1 calc R U . . .
H20B H 0.3917 0.7312 0.4579 0.066 Uiso 1 1 calc R U . . .
H20C H 0.3547 0.7413 0.3623 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5531(2) 0.84841(10) 0.42932(10) 0.0411(4) Uani 1 1 d . . . . .
H21A H 0.5774 0.8317 0.3791 0.062 Uiso 1 1 calc R U . . .
H21B H 0.6122 0.8189 0.4743 0.062 Uiso 1 1 calc R U . . .
H21C H 0.5835 0.8999 0.4384 0.062 Uiso 1 1 calc R U . . .
C22 C 0.52474(17) 1.03166(8) 0.30858(9) 0.0317(3) Uani 1 1 d . . . . .
H22A H 0.5376 1.0123 0.3639 0.038 Uiso 1 1 calc R U . . .
H22B H 0.4362 1.0671 0.2977 0.038 Uiso 1 1 calc R U . . .
C23 C 0.67548(19) 1.06737(9) 0.29877(10) 0.0383(3) Uani 1 1 d . . . . .
H23A H 0.7698 1.0427 0.3321 0.046 Uiso 1 1 calc R U . . .
H23B H 0.6783 1.1198 0.3133 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6661(2) 1.05708(10) 0.20907(10) 0.0403(4) Uani 1 1 d . . . . .
H24A H 0.5956 1.0939 0.1764 0.048 Uiso 1 1 calc R U . . .
H24B H 0.7721 1.0603 0.1973 0.048 Uiso 1 1 calc R U . . .
C25 C 0.59826(16) 0.98109(8) 0.19351(8) 0.0317(3) Uani 1 1 d . . . . .
H25A H 0.5369 0.9762 0.1371 0.038 Uiso 1 1 calc R U . . .
H25B H 0.6836 0.9440 0.2039 0.038 Uiso 1 1 calc R U . . .
B1 B 0.4461(2) 0.79440(9) 0.19195(10) 0.0348(4) Uani 1 1 d . . . . .
N1 N 0.28394(14) 0.88219(6) 0.35358(7) 0.0253(2) Uani 1 1 d . . . . .
Si1 Si 0.11112(4) 0.93032(2) 0.34966(2) 0.02483(10) Uani 1 1 d . . . . .
Sc1 Sc 0.31030(3) 0.89099(2) 0.23761(2) 0.02048(8) Uani 1 1 d . . . . .
O1 O 0.49522(11) 0.97226(5) 0.24969(6) 0.0271(2) Uani 1 1 d . . . . .
H3 H 0.332(2) 0.7791(10) 0.2089(11) 0.037(4) Uiso 1 1 d . . . . .
H4 H 0.525(2) 0.8240(11) 0.2476(12) 0.047(5) Uiso 1 1 d . . . . .
H1 H 0.503(2) 0.7465(11) 0.1698(12) 0.052(6) Uiso 1 1 d . . . . .
H2 H 0.411(2) 0.8405(11) 0.1470(11) 0.041(5) Uiso 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
C1 C2 1.4506(17) . ?
C1 C8 1.4530(17) . ?
C1 Si1 1.8925(13) . ?
C1 Sc1 2.3963(12) . ?
C2 C3 1.4046(19) . ?
C2 C10 1.5066(18) . ?
C2 Sc1 2.4396(13) . ?
C3 C9 1.4425(17) . ?
C3 C11 1.5112(17) . ?
C3 Sc1 2.5230(13) . ?
C4 C5 1.3844(19) . ?
C4 C9 1.4272(18) . ?
C4 C12 1.5076(18) . ?
C5 C6 1.4317(19) . ?
C5 C13 1.5178(19) . ?
C6 C7 1.3830(19) . ?
C6 C14 1.5179(18) . ?
C7 C8 1.4292(17) . ?
C7 C15 1.5071(18) . ?
C8 C9 1.4420(17) . ?
C8 Sc1 2.5106(12) . ?
C9 Sc1 2.5523(12) . ?
C16 Si1 1.8835(14) . ?
C17 Si1 1.8889(15) . ?
C18 N1 1.4845(17) . ?
C18 C21 1.528(2) . ?
C18 C20 1.535(2) . ?
C18 C19 1.534(2) . ?
C22 O1 1.4624(16) . ?
C22 C23 1.509(2) . ?
C23 C24 1.527(2) . ?
C24 C25 1.509(2) . ?
C25 O1 1.4673(15) . ?
B1 Sc1 2.3572(16) . ?
N1 Si1 1.7294(12) . ?
N1 Sc1 2.0535(11) . ?
Si1 Sc1 2.9555(4) . ?
Sc1 O1 2.1640(10) . ?

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
C2 C1 C8 104.33(10) . . ?
C2 C1 Si1 115.82(9) . . ?
C8 C1 Si1 130.14(9) . . ?
C2 C1 Sc1 74.18(7) . . ?
C8 C1 Sc1 77.14(7) . . ?
Si1 C1 Sc1 86.28(5) . . ?
C3 C2 C1 111.28(11) . . ?
C3 C2 C10 123.19(12) . . ?
C1 C2 C10 125.48(12) . . ?
C3 C2 Sc1 76.85(8) . . ?
C1 C2 Sc1 70.92(7) . . ?
C10 C2 Sc1 117.31(9) . . ?
C2 C3 C9 107.34(11) . . ?
C2 C3 C11 124.93(12) . . ?
C9 C3 C11 127.60(12) . . ?
C2 C3 Sc1 70.32(7) . . ?
C9 C3 Sc1 74.61(7) . . ?
C11 C3 Sc1 123.68(9) . . ?
C5 C4 C9 118.63(12) . . ?
C5 C4 C12 121.22(12) . . ?
C9 C4 C12 120.14(12) . . ?
C4 C5 C6 120.62(12) . . ?
C4 C5 C13 119.83(13) . . ?
C6 C5 C13 119.50(12) . . ?
C7 C6 C5 121.64(12) . . ?
C7 C6 C14 119.02(13) . . ?
C5 C6 C14 119.34(12) . . ?
C6 C7 C8 119.13(12) . . ?
C6 C7 C15 120.55(11) . . ?
C8 C7 C15 119.97(12) . . ?
C7 C8 C9 118.63(11) . . ?
C7 C8 C1 131.94(11) . . ?
C9 C8 C1 109.34(10) . . ?
C7 C8 Sc1 125.49(8) . . ?
C9 C8 Sc1 75.05(7) . . ?
C1 C8 Sc1 68.52(7) . . ?
C4 C9 C8 120.89(11) . . ?
C4 C9 C3 131.68(12) . . ?
C8 C9 C3 107.43(11) . . ?
C4 C9 Sc1 121.53(8) . . ?
C8 C9 Sc1 71.87(7) . . ?
C3 C9 Sc1 72.37(7) . . ?
N1 C18 C21 110.33(12) . . ?
N1 C18 C20 108.90(12) . . ?
C21 C18 C20 108.94(13) . . ?
N1 C18 C19 112.70(12) . . ?
C21 C18 C19 107.22(15) . . ?
C20 C18 C19 108.66(15) . . ?
O1 C22 C23 105.21(11) . . ?
C22 C23 C24 102.38(12) . . ?
C25 C24 C23 102.55(12) . . ?
O1 C25 C24 105.04(11) . . ?
C18 N1 Si1 126.35(9) . . ?
C18 N1 Sc1 131.01(9) . . ?
Si1 N1 Sc1 102.42(5) . . ?
N1 Si1 C16 112.32(6) . . ?
N1 Si1 C17 117.61(7) . . ?
C16 Si1 C17 102.34(7) . . ?
N1 Si1 C1 96.14(5) . . ?
C16 Si1 C1 117.94(6) . . ?
C17 Si1 C1 111.34(7) . . ?
N1 Si1 Sc1 42.73(4) . . ?
C16 Si1 Sc1 122.64(5) . . ?
C17 Si1 Sc1 134.68(5) . . ?
C1 Si1 Sc1 54.01(4) . . ?
N1 Sc1 O1 102.13(4) . . ?
N1 Sc1 B1 115.99(5) . . ?
O1 Sc1 B1 97.36(5) . . ?
N1 Sc1 C1 74.15(4) . . ?
O1 Sc1 C1 113.47(4) . . ?
B1 Sc1 C1 145.22(5) . . ?
N1 Sc1 C2 88.74(5) . . ?
O1 Sc1 C2 142.13(4) . . ?
B1 Sc1 C2 110.33(5) . . ?
C1 Sc1 C2 34.90(4) . . ?
N1 Sc1 C8 100.71(4) . . ?
O1 Sc1 C8 87.04(4) . . ?
B1 Sc1 C8 140.93(5) . . ?
C1 Sc1 C8 34.35(4) . . ?
C2 Sc1 C8 55.17(4) . . ?
N1 Sc1 C3 121.55(5) . . ?
O1 Sc1 C3 124.70(4) . . ?
B1 Sc1 C3 92.50(5) . . ?
C1 Sc1 C3 57.19(4) . . ?
C2 Sc1 C3 32.83(4) . . ?
C8 Sc1 C3 55.02(4) . . ?
N1 Sc1 C9 130.76(4) . . ?
O1 Sc1 C9 93.08(4) . . ?
B1 Sc1 C9 107.86(5) . . ?
C1 Sc1 C9 56.91(4) . . ?
C2 Sc1 C9 54.65(4) . . ?
C8 Sc1 C9 33.08(4) . . ?
C3 Sc1 C9 33.02(4) . . ?
N1 Sc1 Si1 34.85(3) . . ?
O1 Sc1 Si1 107.82(3) . . ?
B1 Sc1 Si1 144.26(5) . . ?
C1 Sc1 Si1 39.72(3) . . ?
C2 Sc1 Si1 62.72(3) . . ?
C8 Sc1 Si1 66.99(3) . . ?
C3 Sc1 Si1 93.47(3) . . ?
C9 Sc1 Si1 95.91(3) . . ?
C22 O1 C25 109.43(10) . . ?
C22 O1 Sc1 125.66(8) . . ?
C25 O1 Sc1 124.55(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
C8 C1 C2 C3 5.01(14) . . . . ?
Si1 C1 C2 C3 -144.62(10) . . . . ?
Sc1 C1 C2 C3 -66.86(10) . . . . ?
C8 C1 C2 C10 -177.67(13) . . . . ?
Si1 C1 C2 C10 32.71(17) . . . . ?
Sc1 C1 C2 C10 110.47(13) . . . . ?
C8 C1 C2 Sc1 71.87(8) . . . . ?
Si1 C1 C2 Sc1 -77.76(7) . . . . ?
C1 C2 C3 C9 -2.81(15) . . . . ?
C10 C2 C3 C9 179.80(12) . . . . ?
Sc1 C2 C3 C9 -65.99(9) . . . . ?
C1 C2 C3 C11 -178.87(12) . . . . ?
C10 C2 C3 C11 3.7(2) . . . . ?
Sc1 C2 C3 C11 117.95(13) . . . . ?
C1 C2 C3 Sc1 63.18(9) . . . . ?
C10 C2 C3 Sc1 -114.22(13) . . . . ?
C9 C4 C5 C6 -3.72(18) . . . . ?
C12 C4 C5 C6 175.19(12) . . . . ?
C9 C4 C5 C13 178.69(12) . . . . ?
C12 C4 C5 C13 -2.39(19) . . . . ?
C4 C5 C6 C7 2.26(19) . . . . ?
C13 C5 C6 C7 179.85(13) . . . . ?
C4 C5 C6 C14 -176.72(12) . . . . ?
C13 C5 C6 C14 0.87(19) . . . . ?
C5 C6 C7 C8 3.56(19) . . . . ?
C14 C6 C7 C8 -177.46(12) . . . . ?
C5 C6 C7 C15 -169.63(12) . . . . ?
C14 C6 C7 C15 9.35(19) . . . . ?
C6 C7 C8 C9 -7.58(18) . . . . ?
C15 C7 C8 C9 165.65(12) . . . . ?
C6 C7 C8 C1 176.10(13) . . . . ?
C15 C7 C8 C1 -10.7(2) . . . . ?
C6 C7 C8 Sc1 84.04(14) . . . . ?
C15 C7 C8 Sc1 -102.74(13) . . . . ?
C2 C1 C8 C7 171.28(13) . . . . ?
Si1 C1 C8 C7 -45.3(2) . . . . ?
Sc1 C1 C8 C7 -119.02(14) . . . . ?
C2 C1 C8 C9 -5.30(13) . . . . ?
Si1 C1 C8 C9 138.16(10) . . . . ?
Sc1 C1 C8 C9 64.40(9) . . . . ?
C2 C1 C8 Sc1 -69.70(8) . . . . ?
Si1 C1 C8 Sc1 73.76(10) . . . . ?
C5 C4 C9 C8 -0.50(18) . . . . ?
C12 C4 C9 C8 -179.42(11) . . . . ?
C5 C4 C9 C3 178.80(13) . . . . ?
C12 C4 C9 C3 -0.1(2) . . . . ?
C5 C4 C9 Sc1 -87.15(13) . . . . ?
C12 C4 C9 Sc1 93.92(13) . . . . ?
C7 C8 C9 C4 6.16(17) . . . . ?
C1 C8 C9 C4 -176.74(11) . . . . ?
Sc1 C8 C9 C4 -116.44(11) . . . . ?
C7 C8 C9 C3 -173.29(11) . . . . ?
C1 C8 C9 C3 3.81(14) . . . . ?
Sc1 C8 C9 C3 64.10(8) . . . . ?
C7 C8 C9 Sc1 122.60(11) . . . . ?
C1 C8 C9 Sc1 -60.30(8) . . . . ?
C2 C3 C9 C4 180.00(13) . . . . ?
C11 C3 C9 C4 -4.1(2) . . . . ?
Sc1 C3 C9 C4 116.86(14) . . . . ?
C2 C3 C9 C8 -0.63(14) . . . . ?
C11 C3 C9 C8 175.29(12) . . . . ?
Sc1 C3 C9 C8 -63.77(8) . . . . ?
C2 C3 C9 Sc1 63.14(9) . . . . ?
C11 C3 C9 Sc1 -120.93(13) . . . . ?
O1 C22 C23 C24 32.16(16) . . . . ?
C22 C23 C24 C25 -39.12(16) . . . . ?
C23 C24 C25 O1 31.73(15) . . . . ?
C21 C18 N1 Si1 -142.79(11) . . . . ?
C20 C18 N1 Si1 97.69(13) . . . . ?
C19 C18 N1 Si1 -23.0(2) . . . . ?
C21 C18 N1 Sc1 43.73(17) . . . . ?
C20 C18 N1 Sc1 -75.79(16) . . . . ?
C19 C18 N1 Sc1 163.55(13) . . . . ?
C18 N1 Si1 C16 70.53(13) . . . . ?
Sc1 N1 Si1 C16 -114.51(7) . . . . ?
C18 N1 Si1 C17 -47.86(14) . . . . ?
Sc1 N1 Si1 C17 127.10(7) . . . . ?
C18 N1 Si1 C1 -165.86(12) . . . . ?
Sc1 N1 Si1 C1 9.11(6) . . . . ?
C18 N1 Si1 Sc1 -174.97(14) . . . . ?
C2 C1 Si1 N1 62.80(10) . . . . ?
C8 C1 Si1 N1 -77.34(12) . . . . ?
Sc1 C1 Si1 N1 -7.63(5) . . . . ?
C2 C1 Si1 C16 -177.89(10) . . . . ?
C8 C1 Si1 C16 41.96(14) . . . . ?
Sc1 C1 Si1 C16 111.68(6) . . . . ?
C2 C1 Si1 C17 -60.05(12) . . . . ?
C8 C1 Si1 C17 159.80(12) . . . . ?
Sc1 C1 Si1 C17 -130.48(6) . . . . ?
C2 C1 Si1 Sc1 70.43(9) . . . . ?
C8 C1 Si1 Sc1 -69.71(11) . . . . ?
C23 C22 O1 C25 -12.86(15) . . . . ?
C23 C22 O1 Sc1 173.80(9) . . . . ?
C24 C25 O1 C22 -12.13(15) . . . . ?
C24 C25 O1 Sc1 161.31(9) . . . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.040

_shelxl_version_number           2014-3


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_009ZRT19
_database_code_depnum_ccdc_archive 'CCDC 1934853'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_009ZRT19            
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE:  The tbutyl group bound to C25 is disordered and displays elongated
thermal ellipsoids consistent with the expected motion of this group.
This has been modelled over two positions refining on FVAR 2 to 0.51307. 
;

_vrf_PLAT242_009ZRT19            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C18 Check 
RESPONSE: C18 is the quaternary C atom at the centre of the t butyl group
bound to N1. As expected for such a group, the thermal ellipsoids of methyl
C atoms C19 C20 and C21 are slightly elongated, consistent the expected
rotational motion of the group.
;
_vrf_PLAT412_009ZRT19            
;
PROBLEM: Short Intra XH3 .. XHn     H12C     ..H13C     .       1.82 Ang.  
RESPONSE: H12C and H13C are H atoms on adjacent methyl C atoms in main 
ligand structure on one of the indenyl ligands.
The steric crowding in this ligand system makes these interactions common.
The H atoms have been placed in calculated positions using AFIX 137, 
based on residual electron density.
;
_vrf_PLAT413_009ZRT19            
;
PROBLEM: Short Inter XH3 .. XHn     H14C     ..H33D     .       2.13 Ang.  
RESPONSE: This short interaction is between H14C which is a H atom bound to 
methyl C atom C14 in main ligand structure on one of the indenyl ligands
and H33D which is a H atom bound to methyl C atom C33A - part of the tbutyl
group bound to C25. C33A is part of a disordered t butyl group which has
been modelled over two positions refining on FVAR 2 to 0.51307. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H62 N O2 Sc Si'
_chemical_formula_sum            'C39 H62 N O2 Sc Si'
_chemical_formula_weight         649.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.84210(10)
_cell_length_b                   17.8213(2)
_cell_length_c                   24.1749(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.8860(10)
_cell_angle_gamma                90
_cell_volume                     3781.95(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14255
_cell_measurement_theta_min      3.0860
_cell_measurement_theta_max      76.5080

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.040

_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            35204
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.089
_diffrn_reflns_theta_max         74.481
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7725
_reflns_number_gt                6791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+1.4062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7725
_refine_ls_number_parameters     445
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41694(19) 0.97000(9) 0.13740(7) 0.0325(3) Uani 1 1 d . . . . .
C2 C 0.49471(18) 0.97079(9) 0.19359(7) 0.0317(3) Uani 1 1 d . . . . .
C3 C 0.46378(18) 0.90558(9) 0.22290(7) 0.0321(3) Uani 1 1 d . . . . .
C4 C 0.3093(2) 0.78440(9) 0.19112(8) 0.0377(4) Uani 1 1 d . . . . .
C5 C 0.2195(2) 0.75288(10) 0.14621(9) 0.0449(4) Uani 1 1 d . . . . .
C6 C 0.1971(2) 0.79028(10) 0.09377(9) 0.0460(4) Uani 1 1 d . . . . .
C7 C 0.2632(2) 0.85885(10) 0.08547(8) 0.0403(4) Uani 1 1 d . . . . .
C8 C 0.34529(18) 0.89650(9) 0.13199(7) 0.0321(3) Uani 1 1 d . . . . .
C9 C 0.37007(18) 0.85791(9) 0.18479(7) 0.0315(3) Uani 1 1 d . . . . .
C10 C 0.5954(2) 1.03300(11) 0.21901(9) 0.0442(4) Uani 1 1 d . . . . .
H10A H 0.633621 1.020004 0.257554 0.066 Uiso 1 1 calc R U . . .
H10B H 0.536681 1.079674 0.218544 0.066 Uiso 1 1 calc R U . . .
H10C H 0.681532 1.039808 0.197474 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5260(2) 0.89023(11) 0.28269(8) 0.0431(4) Uani 1 1 d . . . . .
H11A H 0.611573 0.855123 0.283783 0.065 Uiso 1 1 calc R U . . .
H11B H 0.445757 0.868270 0.302260 0.065 Uiso 1 1 calc R U . . .
H11C H 0.560936 0.937324 0.300854 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3479(2) 0.74246(10) 0.24516(10) 0.0508(5) Uani 1 1 d . . . . .
H12A H 0.292609 0.764728 0.273901 0.076 Uiso 1 1 calc R U . . .
H12B H 0.457702 0.745699 0.256817 0.076 Uiso 1 1 calc R U . . .
H12C H 0.318336 0.689706 0.239868 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1507(3) 0.67520(12) 0.15115(12) 0.0660(6) Uani 1 1 d . . . . .
H13A H 0.206693 0.638758 0.131064 0.099 Uiso 1 1 calc R U . . .
H13B H 0.043585 0.675912 0.135054 0.099 Uiso 1 1 calc R U . . .
H13C H 0.157558 0.660936 0.190525 0.099 Uiso 1 1 calc R U . . .
C14 C 0.0990(3) 0.75370(14) 0.04504(11) 0.0694(7) Uani 1 1 d . . . . .
H14A H 0.058786 0.792443 0.018495 0.104 Uiso 1 1 calc R U . . .
H14B H 0.014267 0.726907 0.058813 0.104 Uiso 1 1 calc R U . . .
H14C H 0.160940 0.718216 0.026456 0.104 Uiso 1 1 calc R U . . .
C15 C 0.2631(3) 0.89045(13) 0.02766(8) 0.0570(5) Uani 1 1 d . . . . .
H15A H 0.278644 0.849743 0.001669 0.086 Uiso 1 1 calc R U . . .
H15B H 0.345516 0.927235 0.027607 0.086 Uiso 1 1 calc R U . . .
H15C H 0.165204 0.914932 0.016087 0.086 Uiso 1 1 calc R U . . .
C16 C 0.5066(3) 1.13405(12) 0.11003(11) 0.0585(6) Uani 1 1 d . . . . .
H16A H 0.474135 1.176635 0.085842 0.088 Uiso 1 1 calc R U . . .
H16B H 0.595846 1.110252 0.097027 0.088 Uiso 1 1 calc R U . . .
H16C H 0.533020 1.151806 0.148340 0.088 Uiso 1 1 calc R U . . .
C17 C 0.2661(3) 1.06876(13) 0.03254(9) 0.0632(6) Uani 1 1 d . . . . .
H17A H 0.172382 1.039012 0.026385 0.095 Uiso 1 1 calc R U . . .
H17B H 0.340758 1.048903 0.009460 0.095 Uiso 1 1 calc R U . . .
H17C H 0.243411 1.121152 0.022396 0.095 Uiso 1 1 calc R U . . .
C18 C 0.1150(2) 1.14332(9) 0.15847(8) 0.0372(4) Uani 1 1 d . . . . .
C19 C 0.2121(3) 1.21147(11) 0.17787(12) 0.0599(6) Uani 1 1 d . . . . .
H19A H 0.274423 1.199700 0.213095 0.090 Uiso 1 1 calc R U . . .
H19B H 0.145499 1.254123 0.183337 0.090 Uiso 1 1 calc R U . . .
H19C H 0.278563 1.224290 0.149626 0.090 Uiso 1 1 calc R U . . .
C20 C 0.0078(3) 1.12784(13) 0.20199(12) 0.0629(6) Uani 1 1 d . . . . .
H20A H -0.055628 1.084081 0.190654 0.094 Uiso 1 1 calc R U . . .
H20B H -0.057604 1.171633 0.205264 0.094 Uiso 1 1 calc R U . . .
H20C H 0.067518 1.117836 0.238048 0.094 Uiso 1 1 calc R U . . .
C21 C 0.0193(3) 1.16263(13) 0.10349(10) 0.0668(7) Uani 1 1 d . . . . .
H21A H 0.086420 1.178681 0.076274 0.100 Uiso 1 1 calc R U . . .
H21B H -0.051438 1.203313 0.109556 0.100 Uiso 1 1 calc R U . . .
H21C H -0.038479 1.118295 0.089337 0.100 Uiso 1 1 calc R U . . .
C22 C 0.24868(19) 1.03223(9) 0.32544(7) 0.0322(3) Uani 1 1 d . . . . .
C23 C 0.19347(18) 1.01055(9) 0.37534(7) 0.0297(3) Uani 1 1 d . . . . .
C24 C 0.24662(19) 1.05036(10) 0.42369(7) 0.0341(3) Uani 1 1 d . . . . .
H24 H 0.208559 1.036618 0.457390 0.041 Uiso 1 1 calc R U . . .
C25 C 0.35178(19) 1.10886(10) 0.42562(8) 0.0387(4) Uani 1 1 d . . . . .
C26 C 0.4025(2) 1.12932(10) 0.37552(9) 0.0464(4) Uani 1 1 d . . . . .
H26 H 0.473121 1.169370 0.374830 0.056 Uiso 1 1 calc R U . . .
C27 C 0.3513(2) 1.09210(10) 0.32665(9) 0.0446(4) Uani 1 1 d . . . . .
H27 H 0.386908 1.107646 0.292919 0.054 Uiso 1 1 calc R U . . .
C28 C 0.07934(19) 0.94599(10) 0.37657(7) 0.0350(4) Uani 1 1 d . . . . .
C29 C 0.1479(2) 0.87347(9) 0.35583(8) 0.0396(4) Uani 1 1 d . . . . .
H29A H 0.171974 0.880825 0.317669 0.059 Uiso 1 1 calc R U . . .
H29B H 0.074299 0.832463 0.356434 0.059 Uiso 1 1 calc R U . . .
H29C H 0.241230 0.860888 0.380151 0.059 Uiso 1 1 calc R U . . .
C30 C -0.0692(2) 0.96591(11) 0.33978(9) 0.0448(4) Uani 1 1 d . . . . .
H30A H -0.116671 1.009351 0.355591 0.067 Uiso 1 1 calc R U . . .
H30B H -0.139013 0.923053 0.338204 0.067 Uiso 1 1 calc R U . . .
H30C H -0.046534 0.978015 0.302098 0.067 Uiso 1 1 calc R U . . .
C31 C 0.0380(3) 0.93034(14) 0.43524(9) 0.0581(6) Uani 1 1 d . . . . .
H31A H 0.130550 0.918217 0.460107 0.087 Uiso 1 1 calc R U . . .
H31B H -0.032875 0.887902 0.433934 0.087 Uiso 1 1 calc R U . . .
H31C H -0.010275 0.974881 0.449194 0.087 Uiso 1 1 calc R U . . .
C32 C 0.4095(2) 1.14833(12) 0.48041(10) 0.0536(5) Uani 1 1 d . . . . .
C36 C -0.0860(2) 0.93297(12) 0.11930(9) 0.0504(5) Uani 1 1 d . . . . .
H36A H -0.023333 0.920880 0.089197 0.061 Uiso 1 1 calc R U . . .
H36B H -0.123597 0.985133 0.114110 0.061 Uiso 1 1 calc R U . . .
C37 C -0.2146(3) 0.88026(16) 0.11845(10) 0.0649(6) Uani 1 1 d . U . . .
H37A H -0.309283 0.907755 0.123529 0.078 Uiso 1 1 calc R U . . .
H37B H -0.230274 0.853518 0.082319 0.078 Uiso 1 1 calc R U . . .
C38 C -0.1777(3) 0.82700(14) 0.16381(10) 0.0633(6) Uani 1 1 d . U . . .
H38A H -0.135408 0.780250 0.149759 0.076 Uiso 1 1 calc R U . . .
H38B H -0.270012 0.814316 0.181370 0.076 Uiso 1 1 calc R U . . .
C39 C -0.0624(2) 0.86463(12) 0.20487(8) 0.0482(5) Uani 1 1 d . . . . .
H39A H -0.111422 0.885739 0.236152 0.058 Uiso 1 1 calc R U . . .
H39B H 0.017080 0.828524 0.220001 0.058 Uiso 1 1 calc R U . . .
N1 N 0.21188(15) 1.07655(7) 0.15295(6) 0.0302(3) Uani 1 1 d . . . . .
O1 O 0.20556(14) 0.99802(7) 0.27642(5) 0.0359(3) Uani 1 1 d . . . . .
O2 O 0.00378(13) 0.92428(7) 0.17411(5) 0.0361(3) Uani 1 1 d . . . . .
Si1 Si 0.34607(6) 1.06341(3) 0.10789(2) 0.03660(12) Uani 1 1 d . . . . .
Sc1 Sc 0.22098(3) 0.97906(2) 0.19859(2) 0.02470(9) Uani 1 1 d . . . . .
C33 C 0.3318(7) 1.1338(4) 0.52353(19) 0.076(2) Uani 0.513(4) 1 d . . P A 1
H33A H 0.224057 1.146100 0.513280 0.114 Uiso 0.513(4) 1 calc R U P A 1
H33B H 0.372870 1.164243 0.555629 0.114 Uiso 0.513(4) 1 calc R U P A 1
H33C H 0.341719 1.080500 0.533211 0.114 Uiso 0.513(4) 1 calc R U P A 1
C34 C 0.4150(6) 1.2357(2) 0.46581(19) 0.0570(12) Uani 0.513(4) 1 d . . P A 1
H34A H 0.311343 1.254127 0.454757 0.085 Uiso 0.513(4) 1 calc R U P A 1
H34B H 0.476432 1.243173 0.435101 0.085 Uiso 0.513(4) 1 calc R U P A 1
H34C H 0.460688 1.263485 0.498639 0.085 Uiso 0.513(4) 1 calc R U P A 1
C35 C 0.5841(5) 1.1268(3) 0.4883(2) 0.0669(15) Uani 0.513(4) 1 d . . P A 1
H35A H 0.636576 1.155134 0.519630 0.100 Uiso 0.513(4) 1 calc R U P A 1
H35B H 0.628968 1.139118 0.454218 0.100 Uiso 0.513(4) 1 calc R U P A 1
H35C H 0.595085 1.072961 0.495772 0.100 Uiso 0.513(4) 1 calc R U P A 1
C33A C 0.5426(7) 1.1920(5) 0.4855(3) 0.093(3) Uani 0.487(4) 1 d . . P A 2
H33D H 0.628867 1.160909 0.477530 0.140 Uiso 0.487(4) 1 calc R U P A 2
H33E H 0.562231 1.211807 0.523484 0.140 Uiso 0.487(4) 1 calc R U P A 2
H33F H 0.529772 1.233773 0.458965 0.140 Uiso 0.487(4) 1 calc R U P A 2
C34A C 0.2712(5) 1.1986(2) 0.49911(18) 0.0495(11) Uani 0.487(4) 1 d . . P A 2
H34D H 0.300434 1.218404 0.536692 0.074 Uiso 0.487(4) 1 calc R U P A 2
H34E H 0.179910 1.167385 0.498966 0.074 Uiso 0.487(4) 1 calc R U P A 2
H34F H 0.249792 1.240359 0.472972 0.074 Uiso 0.487(4) 1 calc R U P A 2
C35A C 0.4219(7) 1.0890(3) 0.5349(2) 0.0664(17) Uani 0.487(4) 1 d . . P A 2
H35D H 0.499322 1.050772 0.530460 0.100 Uiso 0.487(4) 1 calc R U P A 2
H35E H 0.323167 1.064609 0.536397 0.100 Uiso 0.487(4) 1 calc R U P A 2
H35F H 0.450585 1.116948 0.569422 0.100 Uiso 0.487(4) 1 calc R U P A 2


_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
C1 C2 1.447(2) . ?
C1 C8 1.454(2) . ?
C1 Si1 1.8884(17) . ?
C1 Sc1 2.4149(16) . ?
C2 C3 1.405(2) . ?
C2 C10 1.506(2) . ?
C2 Sc1 2.4423(16) . ?
C3 C9 1.440(2) . ?
C3 C11 1.508(2) . ?
C3 Sc1 2.5233(15) . ?
C4 C5 1.385(3) . ?
C4 C9 1.431(2) . ?
C4 C12 1.508(3) . ?
C5 C6 1.425(3) . ?
C5 C13 1.523(3) . ?
C6 C7 1.380(3) . ?
C6 C14 1.523(3) . ?
C7 C8 1.430(2) . ?
C7 C15 1.507(3) . ?
C8 C9 1.443(2) . ?
C8 Sc1 2.5278(16) . ?
C9 Sc1 2.5722(15) . ?
C16 Si1 1.893(2) . ?
C17 Si1 1.876(2) . ?
C18 N1 1.482(2) . ?
C18 C20 1.523(3) . ?
C18 C21 1.527(3) . ?
C18 C19 1.528(3) . ?
C22 O1 1.3464(19) . ?
C22 C27 1.399(2) . ?
C22 C23 1.408(2) . ?
C23 C24 1.400(2) . ?
C23 C28 1.533(2) . ?
C24 C25 1.394(2) . ?
C25 C26 1.390(3) . ?
C25 C32 1.532(2) . ?
C26 C27 1.383(3) . ?
C28 C31 1.532(3) . ?
C28 C30 1.537(3) . ?
C28 C29 1.537(2) . ?
C32 C33 1.340(5) . ?
C32 C33A 1.405(5) . ?
C32 C35 1.580(5) . ?
C32 C34 1.599(5) . ?
C32 C34A 1.623(5) . ?
C32 C35A 1.682(6) . ?
C36 O2 1.469(2) . ?
C36 C37 1.473(3) . ?
C37 C38 1.458(3) . ?
C38 C39 1.494(3) . ?
C39 O2 1.459(2) . ?
N1 Si1 1.7201(14) . ?
N1 Sc1 2.0546(13) . ?
O1 Sc1 1.9324(12) . ?
O2 Sc1 2.1724(11) . ?
Si1 Sc1 2.9787(5) . ?

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
C2 C1 C8 104.25(14) . . ?
C2 C1 Si1 116.41(12) . . ?
C8 C1 Si1 129.71(12) . . ?
C2 C1 Sc1 73.70(9) . . ?
C8 C1 Sc1 77.20(9) . . ?
Si1 C1 Sc1 86.70(6) . . ?
C3 C2 C1 111.46(14) . . ?
C3 C2 C10 122.99(16) . . ?
C1 C2 C10 125.54(15) . . ?
C3 C2 Sc1 76.76(9) . . ?
C1 C2 Sc1 71.63(9) . . ?
C10 C2 Sc1 118.45(11) . . ?
C2 C3 C9 107.29(14) . . ?
C2 C3 C11 124.23(15) . . ?
C9 C3 C11 128.44(15) . . ?
C2 C3 Sc1 70.42(9) . . ?
C9 C3 Sc1 75.46(9) . . ?
C11 C3 Sc1 121.29(12) . . ?
C5 C4 C9 118.34(17) . . ?
C5 C4 C12 121.80(16) . . ?
C9 C4 C12 119.83(16) . . ?
C4 C5 C6 120.89(17) . . ?
C4 C5 C13 120.3(2) . . ?
C6 C5 C13 118.74(19) . . ?
C7 C6 C5 121.83(17) . . ?
C7 C6 C14 118.6(2) . . ?
C5 C6 C14 119.58(19) . . ?
C6 C7 C8 119.01(17) . . ?
C6 C7 C15 120.86(18) . . ?
C8 C7 C15 119.86(18) . . ?
C7 C8 C9 118.73(15) . . ?
C7 C8 C1 131.90(16) . . ?
C9 C8 C1 109.35(14) . . ?
C7 C8 Sc1 123.76(11) . . ?
C9 C8 Sc1 75.26(9) . . ?
C1 C8 Sc1 68.68(9) . . ?
C4 C9 C3 131.77(16) . . ?
C4 C9 C8 120.77(15) . . ?
C3 C9 C8 107.42(14) . . ?
C4 C9 Sc1 123.35(11) . . ?
C3 C9 Sc1 71.73(9) . . ?
C8 C9 Sc1 71.88(8) . . ?
N1 C18 C20 109.35(14) . . ?
N1 C18 C21 111.63(15) . . ?
C20 C18 C21 108.44(19) . . ?
N1 C18 C19 110.86(14) . . ?
C20 C18 C19 107.77(18) . . ?
C21 C18 C19 108.68(18) . . ?
O1 C22 C27 118.58(15) . . ?
O1 C22 C23 122.61(14) . . ?
C27 C22 C23 118.81(15) . . ?
C24 C23 C22 117.40(15) . . ?
C24 C23 C28 121.33(15) . . ?
C22 C23 C28 121.27(14) . . ?
C25 C24 C23 124.24(16) . . ?
C26 C25 C24 116.79(16) . . ?
C26 C25 C32 121.62(17) . . ?
C24 C25 C32 121.58(18) . . ?
C27 C26 C25 120.80(16) . . ?
C26 C27 C22 121.93(17) . . ?
C31 C28 C23 112.67(14) . . ?
C31 C28 C30 107.18(16) . . ?
C23 C28 C30 109.52(14) . . ?
C31 C28 C29 107.24(16) . . ?
C23 C28 C29 109.77(14) . . ?
C30 C28 C29 110.40(14) . . ?
C33 C32 C25 115.8(2) . . ?
C33A C32 C25 121.2(3) . . ?
C33 C32 C35 116.4(4) . . ?
C25 C32 C35 102.2(2) . . ?
C33 C32 C34 113.1(4) . . ?
C25 C32 C34 105.8(2) . . ?
C35 C32 C34 101.9(3) . . ?
C33A C32 C34A 108.8(4) . . ?
C25 C32 C34A 108.1(2) . . ?
C33A C32 C35A 107.7(4) . . ?
C25 C32 C35A 111.8(2) . . ?
C34A C32 C35A 96.3(3) . . ?
O2 C36 C37 106.15(17) . . ?
C38 C37 C36 107.57(18) . . ?
C37 C38 C39 106.32(18) . . ?
O2 C39 C38 105.78(16) . . ?
C18 N1 Si1 128.08(11) . . ?
C18 N1 Sc1 128.06(11) . . ?
Si1 N1 Sc1 103.85(6) . . ?
C22 O1 Sc1 152.93(11) . . ?
C39 O2 C36 109.27(13) . . ?
C39 O2 Sc1 125.73(11) . . ?
C36 O2 Sc1 124.26(11) . . ?
N1 Si1 C17 113.56(10) . . ?
N1 Si1 C1 95.95(7) . . ?
C17 Si1 C1 118.75(9) . . ?
N1 Si1 C16 117.65(9) . . ?
C17 Si1 C16 100.77(12) . . ?
C1 Si1 C16 111.22(9) . . ?
N1 Si1 Sc1 42.04(4) . . ?
C17 Si1 Sc1 127.63(9) . . ?
C1 Si1 Sc1 54.04(5) . . ?
C16 Si1 Sc1 131.21(8) . . ?
O1 Sc1 N1 111.86(5) . . ?
O1 Sc1 O2 100.40(5) . . ?
N1 Sc1 O2 104.91(5) . . ?
O1 Sc1 C1 138.39(6) . . ?
N1 Sc1 C1 73.28(5) . . ?
O2 Sc1 C1 118.61(5) . . ?
O1 Sc1 C2 104.17(6) . . ?
N1 Sc1 C2 89.98(5) . . ?
O2 Sc1 C2 143.94(5) . . ?
C1 Sc1 C2 34.67(6) . . ?
O1 Sc1 C3 91.22(5) . . ?
N1 Sc1 C3 122.78(5) . . ?
O2 Sc1 C3 122.00(5) . . ?
C1 Sc1 C3 56.98(5) . . ?
C2 Sc1 C3 32.82(5) . . ?
O1 Sc1 C8 143.97(5) . . ?
N1 Sc1 C8 98.17(5) . . ?
O2 Sc1 C8 90.15(5) . . ?
C1 Sc1 C8 34.12(5) . . ?
C2 Sc1 C8 54.84(5) . . ?
C3 Sc1 C8 54.79(5) . . ?
O1 Sc1 C9 111.72(5) . . ?
N1 Sc1 C9 128.89(6) . . ?
O2 Sc1 C9 92.15(5) . . ?
C1 Sc1 C9 56.49(5) . . ?
C2 Sc1 C9 54.31(5) . . ?
C3 Sc1 C9 32.81(5) . . ?
C8 Sc1 C9 32.87(5) . . ?
O1 Sc1 Si1 134.77(4) . . ?
N1 Sc1 Si1 34.10(4) . . ?
O2 Sc1 Si1 114.86(3) . . ?
C1 Sc1 Si1 39.27(4) . . ?
C2 Sc1 Si1 62.38(4) . . ?
C3 Sc1 Si1 93.02(4) . . ?
C8 Sc1 Si1 66.21(4) . . ?
C9 Sc1 Si1 94.98(4) . . ?

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
C8 C1 C2 C3 -4.74(18) . . . . ?
Si1 C1 C2 C3 144.80(12) . . . . ?
Sc1 C1 C2 C3 67.05(12) . . . . ?
C8 C1 C2 C10 175.89(16) . . . . ?
Si1 C1 C2 C10 -34.6(2) . . . . ?
Sc1 C1 C2 C10 -112.31(16) . . . . ?
C8 C1 C2 Sc1 -71.79(10) . . . . ?
Si1 C1 C2 Sc1 77.75(9) . . . . ?
C1 C2 C3 C9 3.19(18) . . . . ?
C10 C2 C3 C9 -177.43(15) . . . . ?
Sc1 C2 C3 C9 67.06(11) . . . . ?
C1 C2 C3 C11 -179.01(15) . . . . ?
C10 C2 C3 C11 0.4(3) . . . . ?
Sc1 C2 C3 C11 -115.14(16) . . . . ?
C1 C2 C3 Sc1 -63.87(11) . . . . ?
C10 C2 C3 Sc1 115.51(16) . . . . ?
C9 C4 C5 C6 4.5(3) . . . . ?
C12 C4 C5 C6 -173.59(17) . . . . ?
C9 C4 C5 C13 -179.25(18) . . . . ?
C12 C4 C5 C13 2.7(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C13 C5 C6 C7 -176.29(19) . . . . ?
C4 C5 C6 C14 179.35(19) . . . . ?
C13 C5 C6 C14 3.0(3) . . . . ?
C5 C6 C7 C8 -5.7(3) . . . . ?
C14 C6 C7 C8 175.00(18) . . . . ?
C5 C6 C7 C15 168.27(18) . . . . ?
C14 C6 C7 C15 -11.0(3) . . . . ?
C6 C7 C8 C9 6.6(2) . . . . ?
C15 C7 C8 C9 -167.43(16) . . . . ?
C6 C7 C8 C1 -175.09(17) . . . . ?
C15 C7 C8 C1 10.9(3) . . . . ?
C6 C7 C8 Sc1 -84.39(19) . . . . ?
C15 C7 C8 Sc1 101.58(18) . . . . ?
C2 C1 C8 C7 -173.94(17) . . . . ?
Si1 C1 C8 C7 42.2(3) . . . . ?
Sc1 C1 C8 C7 116.83(18) . . . . ?
C2 C1 C8 C9 4.48(17) . . . . ?
Si1 C1 C8 C9 -139.35(14) . . . . ?
Sc1 C1 C8 C9 -64.75(11) . . . . ?
C2 C1 C8 Sc1 69.23(10) . . . . ?
Si1 C1 C8 Sc1 -74.61(13) . . . . ?
C5 C4 C9 C3 179.12(17) . . . . ?
C12 C4 C9 C3 -2.8(3) . . . . ?
C5 C4 C9 C8 -3.3(2) . . . . ?
C12 C4 C9 C8 174.74(16) . . . . ?
C5 C4 C9 Sc1 84.27(19) . . . . ?
C12 C4 C9 Sc1 -97.64(18) . . . . ?
C2 C3 C9 C4 177.55(16) . . . . ?
C11 C3 C9 C4 -0.1(3) . . . . ?
Sc1 C3 C9 C4 -118.77(18) . . . . ?
C2 C3 C9 C8 -0.23(18) . . . . ?
C11 C3 C9 C8 -177.91(16) . . . . ?
Sc1 C3 C9 C8 63.45(11) . . . . ?
C2 C3 C9 Sc1 -63.68(11) . . . . ?
C11 C3 C9 Sc1 118.64(17) . . . . ?
C7 C8 C9 C4 -2.2(2) . . . . ?
C1 C8 C9 C4 179.18(14) . . . . ?
Sc1 C8 C9 C4 118.57(14) . . . . ?
C7 C8 C9 C3 175.92(14) . . . . ?
C1 C8 C9 C3 -2.75(17) . . . . ?
Sc1 C8 C9 C3 -63.35(11) . . . . ?
C7 C8 C9 Sc1 -120.73(14) . . . . ?
C1 C8 C9 Sc1 60.61(11) . . . . ?
O1 C22 C23 C24 180.00(15) . . . . ?
C27 C22 C23 C24 -0.6(2) . . . . ?
O1 C22 C23 C28 -0.1(2) . . . . ?
C27 C22 C23 C28 179.27(16) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C28 C23 C24 C25 179.08(16) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C23 C24 C25 C32 -177.84(17) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C32 C25 C26 C27 178.76(18) . . . . ?
C25 C26 C27 C22 -0.7(3) . . . . ?
O1 C22 C27 C26 -179.09(18) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
C24 C23 C28 C31 -1.8(2) . . . . ?
C22 C23 C28 C31 178.35(17) . . . . ?
C24 C23 C28 C30 117.41(17) . . . . ?
C22 C23 C28 C30 -62.5(2) . . . . ?
C24 C23 C28 C29 -121.22(17) . . . . ?
C22 C23 C28 C29 58.9(2) . . . . ?
C26 C25 C32 C33 167.7(4) . . . . ?
C24 C25 C32 C33 -12.7(4) . . . . ?
C26 C25 C32 C33A -17.1(5) . . . . ?
C24 C25 C32 C33A 162.5(5) . . . . ?
C26 C25 C32 C35 -64.7(3) . . . . ?
C24 C25 C32 C35 114.9(3) . . . . ?
C26 C25 C32 C34 41.6(3) . . . . ?
C24 C25 C32 C34 -138.8(3) . . . . ?
C26 C25 C32 C34A 109.3(3) . . . . ?
C24 C25 C32 C34A -71.1(3) . . . . ?
C26 C25 C32 C35A -145.9(3) . . . . ?
C24 C25 C32 C35A 33.7(3) . . . . ?
O2 C36 C37 C38 -16.2(3) . . . . ?
C36 C37 C38 C39 22.6(3) . . . . ?
C37 C38 C39 O2 -20.2(3) . . . . ?
C20 C18 N1 Si1 177.27(15) . . . . ?
C21 C18 N1 Si1 57.3(2) . . . . ?
C19 C18 N1 Si1 -64.0(2) . . . . ?
C20 C18 N1 Sc1 -4.3(2) . . . . ?
C21 C18 N1 Sc1 -124.34(17) . . . . ?
C19 C18 N1 Sc1 114.34(17) . . . . ?
C27 C22 O1 Sc1 10.0(3) . . . . ?
C23 C22 O1 Sc1 -170.63(17) . . . . ?
C38 C39 O2 C36 10.3(2) . . . . ?
C38 C39 O2 Sc1 -160.13(15) . . . . ?
C37 C36 O2 C39 3.3(2) . . . . ?
C37 C36 O2 Sc1 173.96(15) . . . . ?
C18 N1 Si1 C17 -60.58(16) . . . . ?
Sc1 N1 Si1 C17 120.73(10) . . . . ?
C18 N1 Si1 C1 174.46(14) . . . . ?
Sc1 N1 Si1 C1 -4.23(8) . . . . ?
C18 N1 Si1 C16 56.72(17) . . . . ?
Sc1 N1 Si1 C16 -121.98(9) . . . . ?
C18 N1 Si1 Sc1 178.69(17) . . . . ?
C2 C1 Si1 N1 -66.47(13) . . . . ?
C8 C1 Si1 N1 73.84(16) . . . . ?
Sc1 C1 Si1 N1 3.50(6) . . . . ?
C2 C1 Si1 C17 172.49(14) . . . . ?
C8 C1 Si1 C17 -47.2(2) . . . . ?
Sc1 C1 Si1 C17 -117.54(11) . . . . ?
C2 C1 Si1 C16 56.28(15) . . . . ?
C8 C1 Si1 C16 -163.40(16) . . . . ?
Sc1 C1 Si1 C16 126.25(9) . . . . ?
C2 C1 Si1 Sc1 -69.97(11) . . . . ?
C8 C1 Si1 Sc1 70.34(14) . . . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.042

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
