# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_km36ra
_database_code_depnum_ccdc_archive 'CCDC 2122880'
loop_
_audit_author_name
_audit_author_address
'Jan Raeder'
;Technical University Braunschweig
Germany
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H52 N O Sc Si2'
_chemical_formula_sum            'C27 H52 N O Sc Si2'
_chemical_formula_weight         507.83
_chemical_absolute_configuration ad
_chemical_melting_point          361
_chemical_oxdiff_formula         'C27 H52 N1 O1 Si2 Sc1'
_chemical_oxdiff_usercomment     'n-Hexane, -30 degC'
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'
Sc Sc 0.3119 1.5331 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2101(2)
_cell_length_b                   13.2214(2)
_cell_length_c                   22.7451(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3070.40(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12648
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9510
_cell_measurement_theta_min      3.9260
_exptl_absorpt_coefficient_mu    2.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -8 4 0.0374
-4 -4 9 0.0822
-4 -3 -10 0.0395
6 0 -6 0.0755
-3 2 13 0.1222
4 -1 -11 0.0591
3 3 11 0.0722
0 7 7 0.0929
-5 -5 2 0.0662
-3 1 -13 0.0595
1 -1 14 0.0797
3 -6 8 0.0450
-3 6 -8 0.0447
-6 4 -1 0.0772

_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.091
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.2202 -7.8179 3.6079 0.2301 0.9604 0.1573
-4.1241 -4.1983 9.0218 0.1215 0.5113 -0.8508
-4.2018 -3.2469 -9.9547 -0.9536 0.2285 -0.1959
5.9946 0.4190 -6.2405 0.1103 -0.0273 0.9935
-3.0896 1.7381 12.6972 0.5229 -0.1245 -0.8432
4.2890 -1.0802 -11.0834 -0.3261 0.0790 0.9420
3.4870 3.2989 11.1936 0.9707 -0.2325 0.0601
-0.0222 7.4989 7.1544 0.5490 -0.7975 -0.2502
-5.2491 -5.0692 2.2720 -0.3678 0.5356 -0.7602
-2.9100 1.1015 -13.1387 -0.9552 -0.2836 0.0845
1.1088 -1.0428 14.4483 0.8931 0.2655 -0.3631
3.3602 -5.8183 7.8961 0.6008 0.7841 0.1553
-3.2420 5.8367 -8.0985 -0.6030 -0.7866 -0.1329
-5.7706 4.1707 -1.2171 -0.4341 -0.5652 -0.7015

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.593
_diffrn_reflns_theta_min         3.867
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 119.00   0.50    1.50    --   48.41  80.00  70.00  184
  2  ω     98.00 178.00   0.50    6.00    --  105.75  30.00   0.00  160
  3  ω     84.00 178.00   0.50    6.00    --  105.75  80.00  70.00  188
  4  ω     92.00 178.00   0.50    6.00    --  105.75  61.00  30.00  172
  5  ω     74.00 119.00   0.50    1.50    --   48.41 125.00 -90.00   90
  6  ω     41.00 120.00   0.50    1.50    --   48.41  38.00-150.00  158
  7  ω     34.00 128.00   0.50    6.00    --  105.75 -80.00 -53.00  188
  8  ω     28.00 119.00   0.50    1.50    --   48.41  77.00-150.00  182
  9  ω     28.00 119.00   0.50    1.50    --   48.41  77.00 -60.00  182
 10  ω    -70.00  24.00   0.50    1.50    --  -48.41  80.00  70.00  188
 11  ω    -73.00 -34.00   0.50    6.00    -- -105.75  61.00-150.00   78
 12  ω   -107.00 -34.00   0.50    6.00    -- -105.75  77.00 -90.00  146
 13  ω   -128.00 -34.00   0.50    6.00    -- -105.75  80.00  70.00  188
 14  ω    -73.00 -34.00   0.50    6.00    -- -105.75  61.00 150.00   78
 15  ω   -177.00 -84.00   0.50    6.00    -- -105.75 -80.00 -53.00  186
 16  ω   -177.00 -97.00   0.50    6.00    -- -105.75 -30.00 120.00  160
 17  ω   -177.00 -85.00   0.50    6.00    -- -105.75 -77.00  30.00  184
 18  ω   -177.00 -91.00   0.50    6.00    -- -105.75 -61.00 -30.00  172
 19  ω   -177.00 -96.00   0.50    6.00    -- -105.75 -45.00-180.00  162
 20  ω   -177.00 -97.00   0.50    6.00    -- -105.75 -30.00-150.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0767281000
_diffrn_orient_matrix_UB_12      0.0187868000
_diffrn_orient_matrix_UB_13      0.0572832000
_diffrn_orient_matrix_UB_21      0.0129369000
_diffrn_orient_matrix_UB_22      -0.1149751000
_diffrn_orient_matrix_UB_23      0.0090833000
_diffrn_orient_matrix_UB_31      0.1292512000
_diffrn_orient_matrix_UB_32      0.0004267000
_diffrn_orient_matrix_UB_33      -0.0350191000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                5893
_reflns_number_total             6316
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2393 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.8099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          
;
 H atoms connected to C1 and C24 were refined freely. All
 other H atoms were refined using a riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C9(H9), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C23(H23A,H23B), C6(H6A,H6B), C8(H8A,H8B), C13(H13A,H13B),
 C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C25(H25A,H25B,
 H25C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C11(H11A,H11B,H11C), C14(H14A,
 H14B,H14C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.69780(5) 0.45626(4) 0.34197(2) 0.02193(13) Uani 1 1 d . . . . .
Si2 Si 0.83056(8) 0.44225(6) 0.19348(3) 0.02966(18) Uani 1 1 d . . . . .
Si1 Si 0.82444(10) 0.28093(6) 0.41919(4) 0.0385(2) Uani 1 1 d . . . . .
O1 O 0.49237(18) 0.49464(15) 0.35444(9) 0.0239(4) Uani 1 1 d . . . . .
N1 N 0.7001(2) 0.30745(17) 0.37040(10) 0.0243(5) Uani 1 1 d . . . . .
C20 C 0.4246(3) 0.4798(2) 0.41032(13) 0.0287(6) Uani 1 1 d . . . . .
H20A H 0.433472 0.538908 0.435250 0.034 Uiso 1 1 calc R U . . .
H20B H 0.459222 0.421417 0.430982 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6157(3) 0.2239(2) 0.34819(13) 0.0268(6) Uani 1 1 d . . . . .
C19 C 0.5417(3) 0.2596(2) 0.29363(14) 0.0308(6) Uani 1 1 d . . . . .
H19A H 0.488267 0.316873 0.303570 0.046 Uiso 1 1 calc R U . . .
H19B H 0.487002 0.205853 0.279374 0.046 Uiso 1 1 calc R U . . .
H19C H 0.603179 0.278514 0.263665 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7518(3) 0.5593(2) 0.43055(13) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.702047 0.542292 0.466048 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7129(3) 0.6529(2) 0.40176(13) 0.0265(6) Uani 1 1 d . . . . .
C23 C 0.3978(3) 0.5228(2) 0.30923(13) 0.0289(6) Uani 1 1 d . . . . .
H23A H 0.391691 0.470578 0.279389 0.035 Uiso 1 1 calc R U . . .
H23B H 0.422727 0.585893 0.290569 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6999(3) 0.4840(2) 0.24419(12) 0.0271(6) Uani 1 1 d . . . . .
C9 C 0.6103(3) 0.7149(2) 0.43427(14) 0.0311(6) Uani 1 1 d . . . . .
H9 H 0.575349 0.684366 0.470264 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7547(3) 0.6938(2) 0.35039(14) 0.0319(6) Uani 1 1 d . . . . .
H5 H 0.813813 0.659035 0.326716 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7038(4) 0.7969(2) 0.33197(15) 0.0400(8) Uani 1 1 d . . . . .
H6A H 0.776738 0.843593 0.328680 0.048 Uiso 1 1 calc R U . . .
H6B H 0.662897 0.791559 0.293599 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8013(4) 0.8482(3) 0.45239(17) 0.0414(8) Uani 1 1 d . . . . .
H12A H 0.820937 0.829902 0.492264 0.062 Uiso 1 1 calc R U . . .
H12B H 0.819320 0.918808 0.446666 0.062 Uiso 1 1 calc R U . . .
H12C H 0.854392 0.808921 0.426112 0.062 Uiso 1 1 calc R U . . .
C2 C 0.8576(3) 0.4953(2) 0.41823(13) 0.0282(6) Uani 1 1 d . . . . .
C17 C 0.5124(4) 0.1934(3) 0.39375(16) 0.0422(8) Uani 1 1 d . . . . .
H17A H 0.555013 0.174825 0.429805 0.063 Uiso 1 1 calc R U . . .
H17B H 0.463082 0.136842 0.379209 0.063 Uiso 1 1 calc R U . . .
H17C H 0.454518 0.249267 0.400772 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6567(3) 0.8276(2) 0.43986(16) 0.0374(7) Uani 1 1 d . . . . .
C25 C 0.9934(3) 0.4952(3) 0.21454(16) 0.0402(8) Uani 1 1 d . . . . .
H25A H 0.984303 0.565805 0.223574 0.060 Uiso 1 1 calc R U . . .
H25B H 1.053612 0.487117 0.182460 0.060 Uiso 1 1 calc R U . . .
H25C H 1.026077 0.460010 0.248410 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6953(3) 0.1299(2) 0.33065(13) 0.0324(6) Uani 1 1 d . . . . .
H18A H 0.762328 0.148934 0.303190 0.049 Uiso 1 1 calc R U . . .
H18B H 0.638294 0.081017 0.312773 0.049 Uiso 1 1 calc R U . . .
H18C H 0.735014 0.101000 0.365027 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5064(3) 0.7536(3) 0.38952(18) 0.0393(8) Uani 1 1 d . . . . .
H8A H 0.489639 0.707720 0.357082 0.047 Uiso 1 1 calc R U . . .
H8B H 0.425470 0.776935 0.407293 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8721(3) 0.4034(2) 0.45687(15) 0.0362(7) Uani 1 1 d . . . . .
H13A H 0.818067 0.412133 0.491578 0.043 Uiso 1 1 calc R U . . .
H13B H 0.962480 0.398540 0.469700 0.043 Uiso 1 1 calc R U . . .
C1 C 0.9269(3) 0.4963(3) 0.36549(15) 0.0335(7) Uani 1 1 d . . . . .
C7 C 0.6054(4) 0.8384(2) 0.37550(18) 0.0426(9) Uani 1 1 d . . . . .
H7 H 0.567269 0.904215 0.365456 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2833(3) 0.4631(3) 0.39330(16) 0.0423(8) Uani 1 1 d . . . . .
H21A H 0.224337 0.481274 0.425052 0.051 Uiso 1 1 calc R U . . .
H21B H 0.267444 0.393488 0.381912 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7983(4) 0.4802(3) 0.11471(15) 0.0448(8) Uani 1 1 d . . . . .
H27A H 0.716636 0.451642 0.101967 0.067 Uiso 1 1 calc R U . . .
H27B H 0.867812 0.455611 0.090137 0.067 Uiso 1 1 calc R U . . .
H27C H 0.794061 0.552569 0.112001 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2690(3) 0.5342(3) 0.34158(18) 0.0477(9) Uani 1 1 d . . . . .
H22A H 0.256229 0.603305 0.354664 0.057 Uiso 1 1 calc R U . . .
H22B H 0.195917 0.514583 0.316830 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5736(4) 0.8865(3) 0.4837(2) 0.0544(11) Uani 1 1 d . . . . .
H11A H 0.482665 0.872060 0.477005 0.082 Uiso 1 1 calc R U . . .
H11B H 0.588824 0.957675 0.478681 0.082 Uiso 1 1 calc R U . . .
H11C H 0.596921 0.867017 0.522954 0.082 Uiso 1 1 calc R U . . .
C14 C 0.7838(7) 0.1935(3) 0.4811(2) 0.0788(19) Uani 1 1 d . . . . .
H14A H 0.712996 0.221238 0.503650 0.118 Uiso 1 1 calc R U . . .
H14B H 0.859232 0.185293 0.505823 0.118 Uiso 1 1 calc R U . . .
H14C H 0.758343 0.128873 0.465527 0.118 Uiso 1 1 calc R U . . .
C26 C 0.8497(4) 0.3009(3) 0.19344(19) 0.0493(9) Uani 1 1 d . . . . .
H26A H 0.869524 0.278109 0.232517 0.074 Uiso 1 1 calc R U . . .
H26B H 0.919681 0.282214 0.167419 0.074 Uiso 1 1 calc R U . . .
H26C H 0.769690 0.270089 0.180360 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9769(4) 0.2283(4) 0.3838(3) 0.0733(17) Uani 1 1 d . . . . .
H15A H 0.967474 0.156641 0.378675 0.110 Uiso 1 1 calc R U . . .
H15B H 1.051104 0.241834 0.408487 0.110 Uiso 1 1 calc R U . . .
H15C H 0.989698 0.259792 0.346183 0.110 Uiso 1 1 calc R U . . .
H1A H 0.944(4) 0.556(3) 0.3433(17) 0.034(9) Uiso 1 1 d . . . . .
H1B H 0.986(4) 0.446(3) 0.3573(17) 0.037(10) Uiso 1 1 d . . . . .
H24A H 0.697(5) 0.561(4) 0.241(2) 0.062(13) Uiso 1 1 d . . . . .
H24B H 0.618(4) 0.455(3) 0.2295(18) 0.052(12) 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
Sc1 O1 2.1766(19) . ?
Sc1 N1 2.071(2) . ?
Sc1 C3 2.494(3) . ?
Sc1 C24 2.254(3) . ?
Sc1 C2 2.437(3) . ?
Sc1 C1 2.457(3) . ?
Si2 C24 1.848(3) . ?
Si2 C25 1.867(4) . ?
Si2 C27 1.889(4) . ?
Si2 C26 1.879(4) . ?
Si1 N1 1.722(2) . ?
Si1 C13 1.896(3) . ?
Si1 C14 1.868(5) . ?
Si1 C15 1.885(5) . ?
O1 C20 1.460(3) . ?
O1 C23 1.459(3) . ?
N1 C16 1.489(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.511(4) . ?
C16 C19 1.528(4) . ?
C16 C17 1.533(4) . ?
C16 C18 1.538(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C3 H3 0.9800 . ?
C3 C4 1.454(4) . ?
C3 C2 1.400(4) . ?
C4 C9 1.523(4) . ?
C4 C5 1.356(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.515(4) . ?
C24 H24A 1.02(5) . ?
C24 H24B 0.98(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.569(4) . ?
C9 C8 1.556(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.519(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.513(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C10 1.528(5) . ?
C2 C13 1.507(4) . ?
C2 C1 1.393(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C10 C7 1.561(5) . ?
C10 C11 1.523(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.544(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C1 H1A 0.96(4) . ?
C1 H1B 0.92(4) . ?
C7 H7 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.512(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
O1 Sc1 C3 88.87(9) . . ?
O1 Sc1 C24 95.74(10) . . ?
O1 Sc1 C2 120.19(9) . . ?
O1 Sc1 C1 147.00(9) . . ?
N1 Sc1 O1 101.06(9) . . ?
N1 Sc1 C3 105.33(9) . . ?
N1 Sc1 C24 117.54(10) . . ?
N1 Sc1 C2 88.37(10) . . ?
N1 Sc1 C1 97.24(11) . . ?
C24 Sc1 C3 134.92(10) . . ?
C24 Sc1 C2 131.41(11) . . ?
C24 Sc1 C1 99.82(12) . . ?
C2 Sc1 C3 32.98(10) . . ?
C2 Sc1 C1 33.08(11) . . ?
C1 Sc1 C3 59.74(10) . . ?
C24 Si2 C25 111.76(15) . . ?
C24 Si2 C27 112.76(16) . . ?
C24 Si2 C26 111.86(15) . . ?
C25 Si2 C27 107.40(17) . . ?
C25 Si2 C26 106.30(18) . . ?
C26 Si2 C27 106.36(19) . . ?
N1 Si1 C13 107.85(13) . . ?
N1 Si1 C14 116.6(2) . . ?
N1 Si1 C15 114.10(19) . . ?
C14 Si1 C13 104.20(17) . . ?
C14 Si1 C15 106.1(3) . . ?
C15 Si1 C13 107.23(18) . . ?
C20 O1 Sc1 122.59(16) . . ?
C23 O1 Sc1 127.24(17) . . ?
C23 O1 C20 109.5(2) . . ?
Si1 N1 Sc1 113.77(12) . . ?
C16 N1 Sc1 126.30(18) . . ?
C16 N1 Si1 119.62(18) . . ?
O1 C20 H20A 110.9 . . ?
O1 C20 H20B 110.9 . . ?
O1 C20 C21 104.4(2) . . ?
H20A C20 H20B 108.9 . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
N1 C16 C19 109.4(2) . . ?
N1 C16 C17 111.4(2) . . ?
N1 C16 C18 112.4(2) . . ?
C19 C16 C17 106.9(3) . . ?
C19 C16 C18 107.5(2) . . ?
C17 C16 C18 109.0(3) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Sc1 C3 H3 115.2 . . ?
C4 C3 Sc1 92.33(17) . . ?
C4 C3 H3 115.2 . . ?
C2 C3 Sc1 71.25(16) . . ?
C2 C3 H3 115.2 . . ?
C2 C3 C4 129.3(3) . . ?
C3 C4 C9 115.3(3) . . ?
C5 C4 C3 129.9(3) . . ?
C5 C4 C9 114.8(3) . . ?
O1 C23 H23A 110.8 . . ?
O1 C23 H23B 110.8 . . ?
O1 C23 C22 104.9(2) . . ?
H23A C23 H23B 108.8 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
Sc1 C24 H24A 103(3) . . ?
Sc1 C24 H24B 105(2) . . ?
Si2 C24 Sc1 125.06(15) . . ?
Si2 C24 H24A 106(3) . . ?
Si2 C24 H24B 107(2) . . ?
H24A C24 H24B 110(4) . . ?
C4 C9 H9 115.7 . . ?
C4 C9 C10 110.1(3) . . ?
C4 C9 C8 109.2(3) . . ?
C10 C9 H9 115.7 . . ?
C8 C9 H9 115.7 . . ?
C8 C9 C10 87.0(2) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 111.9(3) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C3 C2 Sc1 75.77(17) . . ?
C3 C2 C13 116.5(3) . . ?
C13 C2 Sc1 108.07(19) . . ?
C1 C2 Sc1 74.28(18) . . ?
C1 C2 C3 123.9(3) . . ?
C1 C2 C13 117.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C10 C9 118.4(3) . . ?
C12 C10 C7 118.9(3) . . ?
C7 C10 C9 84.8(2) . . ?
C11 C10 C9 111.7(3) . . ?
C11 C10 C12 109.0(3) . . ?
C11 C10 C7 112.3(3) . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C8 H8A 114.3 . . ?
C9 C8 H8B 114.3 . . ?
H8A C8 H8B 111.5 . . ?
C7 C8 C9 85.8(2) . . ?
C7 C8 H8A 114.3 . . ?
C7 C8 H8B 114.3 . . ?
Si1 C13 H13A 108.9 . . ?
Si1 C13 H13B 108.9 . . ?
C2 C13 Si1 113.6(2) . . ?
C2 C13 H13A 108.9 . . ?
C2 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
Sc1 C1 H1A 104(2) . . ?
Sc1 C1 H1B 115(2) . . ?
C2 C1 Sc1 72.64(17) . . ?
C2 C1 H1A 124(2) . . ?
C2 C1 H1B 120(2) . . ?
H1A C1 H1B 112(3) . . ?
C6 C7 C10 111.0(3) . . ?
C6 C7 C8 107.8(3) . . ?
C6 C7 H7 115.7 . . ?
C10 C7 H7 115.7 . . ?
C8 C7 C10 87.7(3) . . ?
C8 C7 H7 115.7 . . ?
C20 C21 H21A 111.5 . . ?
C20 C21 H21B 111.5 . . ?
C20 C21 C22 101.6(3) . . ?
H21A C21 H21B 109.3 . . ?
C22 C21 H21A 111.5 . . ?
C22 C21 H21B 111.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C21 C22 C23 103.4(3) . . ?
C21 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
Sc1 O1 C20 C21 -151.8(2) . . . . ?
Sc1 O1 C23 C22 176.2(2) . . . . ?
Sc1 N1 C16 C19 9.5(3) . . . . ?
Sc1 N1 C16 C17 -108.5(3) . . . . ?
Sc1 N1 C16 C18 128.8(2) . . . . ?
Sc1 C3 C4 C9 124.9(2) . . . . ?
Sc1 C3 C4 C5 -55.5(3) . . . . ?
Sc1 C3 C2 C13 -103.4(2) . . . . ?
Sc1 C3 C2 C1 59.5(3) . . . . ?
Sc1 C2 C13 Si1 23.5(3) . . . . ?
Si1 N1 C16 C19 -163.6(2) . . . . ?
Si1 N1 C16 C17 78.4(3) . . . . ?
Si1 N1 C16 C18 -44.3(3) . . . . ?
O1 C20 C21 C22 -36.3(3) . . . . ?
O1 C23 C22 C21 -27.9(4) . . . . ?
N1 Si1 C13 C2 -32.6(3) . . . . ?
C20 O1 C23 C22 5.2(3) . . . . ?
C20 C21 C22 C23 39.3(4) . . . . ?
C3 C4 C9 C10 129.7(3) . . . . ?
C3 C4 C9 C8 -136.5(3) . . . . ?
C3 C4 C5 C6 -176.1(3) . . . . ?
C3 C2 C13 Si1 106.3(3) . . . . ?
C3 C2 C1 Sc1 -60.2(3) . . . . ?
C4 C3 C2 Sc1 -77.1(3) . . . . ?
C4 C3 C2 C13 179.5(3) . . . . ?
C4 C3 C2 C1 -17.6(5) . . . . ?
C4 C9 C10 C12 -39.0(4) . . . . ?
C4 C9 C10 C7 81.1(3) . . . . ?
C4 C9 C10 C11 -166.9(3) . . . . ?
C4 C9 C8 C7 -81.7(3) . . . . ?
C4 C5 C6 C7 -2.0(4) . . . . ?
C23 O1 C20 C21 19.7(3) . . . . ?
C9 C4 C5 C6 3.5(4) . . . . ?
C9 C10 C7 C6 -79.8(3) . . . . ?
C9 C10 C7 C8 28.4(2) . . . . ?
C9 C8 C7 C6 82.7(3) . . . . ?
C9 C8 C7 C10 -28.6(2) . . . . ?
C5 C4 C9 C10 -50.0(4) . . . . ?
C5 C4 C9 C8 43.9(3) . . . . ?
C5 C6 C7 C10 47.2(4) . . . . ?
C5 C6 C7 C8 -47.3(4) . . . . ?
C12 C10 C7 C6 39.9(4) . . . . ?
C12 C10 C7 C8 148.1(3) . . . . ?
C2 C3 C4 C9 -167.6(3) . . . . ?
C2 C3 C4 C5 12.0(5) . . . . ?
C10 C9 C8 C7 28.5(3) . . . . ?
C25 Si2 C24 Sc1 -58.6(2) . . . . ?
C8 C9 C10 C12 -148.3(3) . . . . ?
C8 C9 C10 C7 -28.2(3) . . . . ?
C8 C9 C10 C11 83.8(3) . . . . ?
C13 Si1 N1 Sc1 24.77(19) . . . . ?
C13 Si1 N1 C16 -161.3(2) . . . . ?
C13 C2 C1 Sc1 102.5(2) . . . . ?
C1 C2 C13 Si1 -57.7(3) . . . . ?
C27 Si2 C24 Sc1 -179.67(17) . . . . ?
C11 C10 C7 C6 168.8(3) . . . . ?
C11 C10 C7 C8 -83.0(3) . . . . ?
C14 Si1 N1 Sc1 141.5(2) . . . . ?
C14 Si1 N1 C16 -44.6(3) . . . . ?
C14 Si1 C13 C2 -157.1(3) . . . . ?
C26 Si2 C24 Sc1 60.5(2) . . . . ?
C15 Si1 N1 Sc1 -94.2(2) . . . . ?
C15 Si1 N1 C16 79.7(3) . . . . ?
C15 Si1 C13 C2 90.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.505
_oxdiff_exptl_absorpt_empirical_full_min 0.722
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
