# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2173207'
loop_
_audit_author_name
_audit_author_address
'YINRAN WANG'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H45 N2 Sc Si2'
_chemical_formula_sum            'C30 H45 N2 Sc Si2'
_chemical_formula_weight         534.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   17.6502(16)
_cell_length_b                   17.6502(16)
_cell_length_c                   20.387(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6351.2(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.523
_cell_measurement_theta_min      2.307
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1243 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.7779.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30781
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                6518
_reflns_number_total             7130
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 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         0.382
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.9503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1212
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(6)
 0.06(6)
2. 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
3.a Ternary CH refined with riding coordinates:
 C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C23(H23A,H23B), C16(H16A,H16B), C14(H14A,H14B), C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C1(H1), C2(H2), C8(H8), C11(H11), C9(H9), C17(H17), C10(H10),
 C18(H18)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C22(H22A,H22B,H22C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_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 0.77061(4) 0.76074(4) 0.40466(4) 0.02173(17) Uani 1 1 d . . . . .
Si2 Si 0.62153(8) 0.87824(8) 0.33789(6) 0.0345(3) Uani 1 1 d . . . . .
Si1 Si 0.71977(8) 0.62215(8) 0.28284(6) 0.0348(3) Uani 1 1 d . . . . .
N2 N 0.7060(3) 0.8566(2) 0.52910(19) 0.0387(10) Uani 1 1 d . . . . .
N1 N 0.6585(3) 0.7467(2) 0.54356(18) 0.0406(10) Uani 1 1 d . . . . .
C19 C 0.7047(3) 0.7857(3) 0.5032(2) 0.0299(10) Uani 1 1 d . . . . .
C5 C 0.9050(2) 0.7033(3) 0.3991(2) 0.0317(10) Uani 1 1 d . . . . .
C27 C 0.7243(3) 0.6518(3) 0.3695(2) 0.0286(9) Uani 1 1 d . . . . .
H27A H 0.752961 0.611793 0.392696 0.034 Uiso 1 1 calc R U . . .
H27B H 0.671680 0.649171 0.386250 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8858(3) 0.7172(3) 0.4671(2) 0.0298(10) Uani 1 1 d . . . . .
C13 C 0.8799(3) 0.7970(3) 0.4778(2) 0.0314(10) Uani 1 1 d . . . . .
C7 C 0.9109(2) 0.7759(3) 0.3676(2) 0.0367(11) Uani 1 1 d . . . . .
C23 C 0.7196(3) 0.8423(3) 0.3352(2) 0.0314(10) Uani 1 1 d . . . . .
H23A H 0.752570 0.887599 0.336181 0.038 Uiso 1 1 calc R U . . .
H23B H 0.725934 0.819600 0.291070 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8754(3) 0.6540(3) 0.5088(2) 0.0363(11) Uani 1 1 d . . . . .
H3 H 0.860494 0.661265 0.553077 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8983(3) 0.8330(3) 0.4171(3) 0.0361(12) Uani 1 1 d . . . . .
C6 C 0.9177(3) 0.6289(3) 0.3775(3) 0.0429(13) Uani 1 1 d . . . . .
H6 H 0.932498 0.619934 0.333393 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7589(3) 0.9157(3) 0.5093(2) 0.0426(13) Uani 1 1 d . . . . .
H16A H 0.735666 0.965966 0.517105 0.051 Uiso 1 1 calc R U . . .
H16B H 0.769476 0.911047 0.461813 0.051 Uiso 1 1 calc R U . . .
C1 C 0.9088(3) 0.5696(3) 0.4194(3) 0.0491(15) Uani 1 1 d . . . . .
H1 H 0.917255 0.519379 0.404380 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8870(3) 0.5825(3) 0.4851(3) 0.0468(14) Uani 1 1 d . . . . .
H2 H 0.880144 0.540408 0.513590 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8697(3) 0.8317(3) 0.5448(3) 0.0443(13) Uani 1 1 d . . . . .
H14A H 0.920122 0.835233 0.565832 0.053 Uiso 1 1 calc R U . . .
H14B H 0.838686 0.796659 0.571495 0.053 Uiso 1 1 calc R U . . .
C8 C 0.9286(3) 0.7968(4) 0.3025(3) 0.0498(15) Uani 1 1 d . . . . .
H8 H 0.936700 0.759016 0.270031 0.060 Uiso 1 1 calc R U . . .
C11 C 0.9063(3) 0.9106(3) 0.3978(3) 0.0489(14) Uani 1 1 d . . . . .
H11 H 0.899511 0.949838 0.429130 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9340(3) 0.8718(4) 0.2866(3) 0.0609(18) Uani 1 1 d . . . . .
H9 H 0.945009 0.886137 0.242748 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6412(3) 0.6651(3) 0.5383(3) 0.0448(13) Uani 1 1 d . . . . .
H20 H 0.670248 0.644565 0.500169 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6616(4) 0.8616(4) 0.5841(3) 0.0623(18) Uani 1 1 d . . . . .
H17 H 0.653606 0.905257 0.610426 0.075 Uiso 1 1 calc R U . . .
C10 C 0.9234(3) 0.9281(4) 0.3346(4) 0.0617(19) Uani 1 1 d . . . . .
H10 H 0.928400 0.979836 0.322532 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5539(3) 0.8067(4) 0.3738(3) 0.0589(16) Uani 1 1 d . . . . .
H25A H 0.559408 0.758315 0.350696 0.088 Uiso 1 1 calc R U . . .
H25B H 0.501770 0.825050 0.368964 0.088 Uiso 1 1 calc R U . . .
H25C H 0.565267 0.799495 0.420446 0.088 Uiso 1 1 calc R U . . .
C30 C 0.6326(4) 0.6599(4) 0.2434(3) 0.072(2) Uani 1 1 d . . . . .
H30A H 0.588157 0.644318 0.268871 0.108 Uiso 1 1 calc R U . . .
H30B H 0.628572 0.639863 0.198709 0.108 Uiso 1 1 calc R U . . .
H30C H 0.635164 0.715304 0.241876 0.108 Uiso 1 1 calc R U . . .
C21 C 0.6689(4) 0.6245(4) 0.5998(3) 0.0592(16) Uani 1 1 d . . . . .
H21A H 0.723344 0.633385 0.605328 0.089 Uiso 1 1 calc R U . . .
H21B H 0.659457 0.570043 0.595562 0.089 Uiso 1 1 calc R U . . .
H21C H 0.641696 0.644083 0.638183 0.089 Uiso 1 1 calc R U . . .
C26 C 0.5810(4) 0.9023(4) 0.2553(3) 0.0612(18) Uani 1 1 d . . . . .
H26A H 0.614107 0.938930 0.233221 0.092 Uiso 1 1 calc R U . . .
H26B H 0.530465 0.924420 0.260796 0.092 Uiso 1 1 calc R U . . .
H26C H 0.577307 0.856231 0.228670 0.092 Uiso 1 1 calc R U . . .
C24 C 0.6160(4) 0.9659(4) 0.3888(3) 0.0657(19) Uani 1 1 d . . . . .
H24A H 0.621324 0.952552 0.435244 0.099 Uiso 1 1 calc R U . . .
H24B H 0.566999 0.990622 0.381732 0.099 Uiso 1 1 calc R U . . .
H24C H 0.656896 1.000547 0.376194 0.099 Uiso 1 1 calc R U . . .
C29 C 0.7188(5) 0.5174(4) 0.2749(3) 0.077(2) Uani 1 1 d . . . . .
H29A H 0.767514 0.496907 0.289502 0.116 Uiso 1 1 calc R U . . .
H29B H 0.710199 0.503581 0.228952 0.116 Uiso 1 1 calc R U . . .
H29C H 0.678018 0.496504 0.302083 0.116 Uiso 1 1 calc R U . . .
C15 C 0.8329(4) 0.9100(3) 0.5475(3) 0.0506(15) Uani 1 1 d . . . . .
H15A H 0.823009 0.923162 0.593912 0.061 Uiso 1 1 calc R U . . .
H15B H 0.868995 0.947764 0.529819 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5585(4) 0.6524(4) 0.5251(4) 0.073(2) Uani 1 1 d . . . . .
H22A H 0.528527 0.672747 0.561527 0.110 Uiso 1 1 calc R U . . .
H22B H 0.548762 0.597943 0.520775 0.110 Uiso 1 1 calc R U . . .
H22C H 0.544165 0.678126 0.484347 0.110 Uiso 1 1 calc R U . . .
C18 C 0.6317(4) 0.7929(4) 0.5933(3) 0.0674(19) Uani 1 1 d . . . . .
H18 H 0.598296 0.778380 0.627631 0.081 Uiso 1 1 calc R U . . .
C28 C 0.8002(4) 0.6558(5) 0.2299(3) 0.068(2) Uani 1 1 d . . . . .
H28A H 0.805774 0.710805 0.234647 0.102 Uiso 1 1 calc R U . . .
H28B H 0.789521 0.643470 0.183997 0.102 Uiso 1 1 calc R U . . .
H28C H 0.847149 0.630791 0.243597 0.102 Uiso 1 1 calc R U . . .


_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 C19 2.362(4) . ?
Sc1 C5 2.583(4) . ?
Sc1 C27 2.209(4) . ?
Sc1 C4 2.518(4) . ?
Sc1 C13 2.521(4) . ?
Sc1 C7 2.603(4) . ?
Sc1 C23 2.211(4) . ?
Sc1 C12 2.602(4) . ?
Si2 C23 1.844(5) . ?
Si2 C25 1.886(6) . ?
Si2 C26 1.879(5) . ?
Si2 C24 1.866(6) . ?
Si1 C27 1.844(4) . ?
Si1 C30 1.859(6) . ?
Si1 C29 1.855(6) . ?
Si1 C28 1.879(6) . ?
N2 C19 1.357(6) . ?
N2 C16 1.458(7) . ?
N2 C17 1.371(7) . ?
N1 C19 1.349(6) . ?
N1 C20 1.475(7) . ?
N1 C18 1.385(7) . ?
C5 C4 1.447(6) . ?
C5 C7 1.437(7) . ?
C5 C6 1.403(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C4 C13 1.430(6) . ?
C4 C3 1.414(6) . ?
C13 C12 1.427(7) . ?
C13 C14 1.508(7) . ?
C7 C12 1.443(7) . ?
C7 C8 1.413(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C2 1.366(7) . ?
C12 C11 1.432(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.360(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.524(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.413(8) . ?
C2 H2 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.358(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.407(10) . ?
C20 H20 1.0000 . ?
C20 C21 1.525(8) . ?
C20 C22 1.501(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.336(9) . ?
C10 H10 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Sc1 C5 124.25(16) . . ?
C19 Sc1 C4 91.43(15) . . ?
C19 Sc1 C13 80.02(16) . . ?
C19 Sc1 C7 134.09(16) . . ?
C19 Sc1 C12 104.59(17) . . ?
C5 Sc1 C7 32.17(16) . . ?
C5 Sc1 C12 53.19(15) . . ?
C27 Sc1 C19 104.84(17) . . ?
C27 Sc1 C5 89.12(16) . . ?
C27 Sc1 C4 101.39(16) . . ?
C27 Sc1 C13 134.16(16) . . ?
C27 Sc1 C7 110.35(18) . . ?
C27 Sc1 C23 101.96(18) . . ?
C27 Sc1 C12 141.18(17) . . ?
C4 Sc1 C5 32.92(15) . . ?
C4 Sc1 C13 32.97(15) . . ?
C4 Sc1 C7 53.82(15) . . ?
C4 Sc1 C12 53.20(15) . . ?
C13 Sc1 C5 54.72(15) . . ?
C13 Sc1 C7 54.35(16) . . ?
C13 Sc1 C12 32.30(15) . . ?
C23 Sc1 C19 102.87(16) . . ?
C23 Sc1 C5 126.99(16) . . ?
C23 Sc1 C4 148.34(17) . . ?
C23 Sc1 C13 121.69(17) . . ?
C23 Sc1 C7 97.75(17) . . ?
C23 Sc1 C12 95.55(16) . . ?
C12 Sc1 C7 32.20(16) . . ?
C23 Si2 C25 112.0(3) . . ?
C23 Si2 C26 114.1(3) . . ?
C23 Si2 C24 110.6(3) . . ?
C26 Si2 C25 105.0(3) . . ?
C24 Si2 C25 107.8(3) . . ?
C24 Si2 C26 106.9(3) . . ?
C27 Si1 C30 110.4(3) . . ?
C27 Si1 C29 111.5(3) . . ?
C27 Si1 C28 115.3(3) . . ?
C30 Si1 C28 105.3(3) . . ?
C29 Si1 C30 108.1(4) . . ?
C29 Si1 C28 105.8(4) . . ?
C19 N2 C16 124.2(4) . . ?
C19 N2 C17 111.6(5) . . ?
C17 N2 C16 123.1(5) . . ?
C19 N1 C20 125.4(4) . . ?
C19 N1 C18 110.6(5) . . ?
C18 N1 C20 123.9(5) . . ?
N2 C19 Sc1 119.7(3) . . ?
N1 C19 Sc1 136.2(3) . . ?
N1 C19 N2 104.1(4) . . ?
C4 C5 Sc1 71.1(2) . . ?
C7 C5 Sc1 74.7(3) . . ?
C7 C5 C4 107.1(4) . . ?
C6 C5 Sc1 121.8(3) . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 C7 133.0(5) . . ?
Sc1 C27 H27A 106.1 . . ?
Sc1 C27 H27B 106.1 . . ?
Si1 C27 Sc1 125.0(2) . . ?
Si1 C27 H27A 106.1 . . ?
Si1 C27 H27B 106.1 . . ?
H27A C27 H27B 106.3 . . ?
C5 C4 Sc1 76.0(2) . . ?
C13 C4 Sc1 73.6(3) . . ?
C13 C4 C5 109.3(4) . . ?
C3 C4 Sc1 116.1(3) . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 C13 132.5(4) . . ?
C4 C13 Sc1 73.4(3) . . ?
C4 C13 C14 123.2(4) . . ?
C12 C13 Sc1 77.0(2) . . ?
C12 C13 C4 106.8(4) . . ?
C12 C13 C14 129.1(4) . . ?
C14 C13 Sc1 123.2(3) . . ?
C5 C7 Sc1 73.1(2) . . ?
C5 C7 C12 107.4(4) . . ?
C12 C7 Sc1 73.9(3) . . ?
C8 C7 Sc1 120.6(3) . . ?
C8 C7 C5 132.0(5) . . ?
C8 C7 C12 120.6(5) . . ?
Sc1 C23 H23A 105.8 . . ?
Sc1 C23 H23B 105.8 . . ?
Si2 C23 Sc1 125.9(2) . . ?
Si2 C23 H23A 105.8 . . ?
Si2 C23 H23B 105.8 . . ?
H23A C23 H23B 106.2 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C13 C12 Sc1 70.7(2) . . ?
C13 C12 C7 109.3(4) . . ?
C13 C12 C11 133.3(5) . . ?
C7 C12 Sc1 73.9(3) . . ?
C11 C12 Sc1 121.8(3) . . ?
C11 C12 C7 117.4(5) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 C5 120.3(5) . . ?
C1 C6 H6 119.8 . . ?
N2 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
N2 C16 C15 111.2(4) . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.2(5) . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C13 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
C13 C14 C15 116.8(4) . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11 120.0 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
N1 C20 H20 107.7 . . ?
N1 C20 C21 109.4(5) . . ?
N1 C20 C22 111.1(5) . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C22 C20 C21 112.9(5) . . ?
N2 C17 H17 126.8 . . ?
C18 C17 N2 106.4(5) . . ?
C18 C17 H17 126.8 . . ?
C11 C10 C9 121.9(6) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
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 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C15 C14 113.9(4) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C18 H18 126.4 . . ?
C17 C18 N1 107.3(5) . . ?
C17 C18 H18 126.4 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C5 C4 C13 -66.7(3) . . . . ?
Sc1 C5 C4 C3 112.4(4) . . . . ?
Sc1 C5 C7 C12 66.5(3) . . . . ?
Sc1 C5 C7 C8 -116.3(5) . . . . ?
Sc1 C5 C6 C1 -82.4(6) . . . . ?
Sc1 C4 C13 C12 -70.4(3) . . . . ?
Sc1 C4 C13 C14 119.2(5) . . . . ?
Sc1 C4 C3 C2 90.4(5) . . . . ?
Sc1 C13 C12 C7 -64.3(3) . . . . ?
Sc1 C13 C12 C11 115.9(5) . . . . ?
Sc1 C13 C14 C15 -64.5(6) . . . . ?
Sc1 C7 C12 C13 62.3(3) . . . . ?
Sc1 C7 C12 C11 -117.9(4) . . . . ?
Sc1 C7 C8 C9 88.8(6) . . . . ?
Sc1 C12 C11 C10 -86.0(6) . . . . ?
N2 C16 C15 C14 53.1(6) . . . . ?
N2 C17 C18 N1 0.0(8) . . . . ?
C19 N2 C16 C15 -86.2(6) . . . . ?
C19 N2 C17 C18 0.1(7) . . . . ?
C19 N1 C20 C21 117.6(5) . . . . ?
C19 N1 C20 C22 -117.1(6) . . . . ?
C19 N1 C18 C17 -0.1(8) . . . . ?
C5 C4 C13 Sc1 68.3(3) . . . . ?
C5 C4 C13 C12 -2.1(5) . . . . ?
C5 C4 C13 C14 -172.6(4) . . . . ?
C5 C4 C3 C2 2.9(7) . . . . ?
C5 C7 C12 Sc1 -66.0(3) . . . . ?
C5 C7 C12 C13 -3.7(5) . . . . ?
C5 C7 C12 C11 176.1(4) . . . . ?
C5 C7 C8 C9 -176.6(5) . . . . ?
C5 C6 C1 C2 -0.2(8) . . . . ?
C4 C5 C7 Sc1 -64.2(3) . . . . ?
C4 C5 C7 C12 2.3(5) . . . . ?
C4 C5 C7 C8 179.5(5) . . . . ?
C4 C5 C6 C1 2.8(7) . . . . ?
C4 C13 C12 Sc1 67.9(3) . . . . ?
C4 C13 C12 C7 3.6(5) . . . . ?
C4 C13 C12 C11 -176.2(5) . . . . ?
C4 C13 C14 C15 -155.7(5) . . . . ?
C4 C3 C2 C1 -0.4(8) . . . . ?
C13 C4 C3 C2 -178.3(5) . . . . ?
C13 C12 C11 C10 -178.8(5) . . . . ?
C13 C14 C15 C16 50.7(7) . . . . ?
C7 C5 C4 Sc1 66.6(3) . . . . ?
C7 C5 C4 C13 -0.1(5) . . . . ?
C7 C5 C4 C3 179.0(4) . . . . ?
C7 C5 C6 C1 178.8(5) . . . . ?
C7 C12 C11 C10 1.3(7) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C3 C4 C13 Sc1 -110.6(5) . . . . ?
C3 C4 C13 C12 178.9(5) . . . . ?
C3 C4 C13 C14 8.5(9) . . . . ?
C12 C13 C14 C15 36.2(8) . . . . ?
C12 C7 C8 C9 0.2(7) . . . . ?
C12 C11 C10 C9 -0.1(8) . . . . ?
C6 C5 C4 Sc1 -116.5(4) . . . . ?
C6 C5 C4 C13 176.8(4) . . . . ?
C6 C5 C4 C3 -4.1(6) . . . . ?
C6 C5 C7 Sc1 119.5(5) . . . . ?
C6 C5 C7 C12 -174.0(5) . . . . ?
C6 C5 C7 C8 3.1(9) . . . . ?
C6 C1 C2 C3 -1.1(9) . . . . ?
C16 N2 C19 Sc1 -14.7(6) . . . . ?
C16 N2 C19 N1 168.5(4) . . . . ?
C16 N2 C17 C18 -168.7(5) . . . . ?
C14 C13 C12 Sc1 -122.4(5) . . . . ?
C14 C13 C12 C7 173.3(5) . . . . ?
C14 C13 C12 C11 -6.6(9) . . . . ?
C8 C7 C12 Sc1 116.5(4) . . . . ?
C8 C7 C12 C13 178.7(4) . . . . ?
C8 C7 C12 C11 -1.4(7) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C20 N1 C19 Sc1 7.0(8) . . . . ?
C20 N1 C19 N2 -176.9(5) . . . . ?
C20 N1 C18 C17 177.0(6) . . . . ?
C17 N2 C19 Sc1 176.7(4) . . . . ?
C17 N2 C19 N1 -0.1(6) . . . . ?
C17 N2 C16 C15 81.1(6) . . . . ?
C25 Si2 C23 Sc1 -30.5(4) . . . . ?
C30 Si1 C27 Sc1 -85.2(4) . . . . ?
C26 Si2 C23 Sc1 -149.6(3) . . . . ?
C24 Si2 C23 Sc1 89.8(4) . . . . ?
C29 Si1 C27 Sc1 154.6(4) . . . . ?
C18 N1 C19 Sc1 -175.9(4) . . . . ?
C18 N1 C19 N2 0.1(6) . . . . ?
C18 N1 C20 C21 -59.2(7) . . . . ?
C18 N1 C20 C22 66.2(8) . . . . ?
C28 Si1 C27 Sc1 33.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(6)
2 0.06(6)

####################################################################### 
# 
# 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_f4n
_database_code_depnum_ccdc_archive 'CCDC 2173222'
loop_
_audit_author_name
_audit_author_address
'YINRAN WANG'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H47 N2 Sc Si2'
_chemical_formula_sum            'C31 H47 N2 Sc Si2'
_chemical_formula_weight         548.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.3315(8)
_cell_length_b                   17.5787(12)
_cell_length_c                   18.0108(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.520(2)
_cell_angle_gamma                90
_cell_volume                     3226.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.3271
_cell_measurement_theta_min      2.3099
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.8451.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4605
_reflns_number_total             6350
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.335
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+1.8533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C0 \\sim C010 \\sim C00Z \\sim C00{ \\sim C00Y \\sim C8: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C010) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C00{)=Sof(H2)=Sof(HD)=Sof(HE)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(1)
 Sof(C00Y)=Sof(H00)=Sof(H)=Sof(HA)=Sof(C00Z)=Sof(H1)=Sof(HB)=Sof(HC)=Sof(C010)=
 Sof(H01A)=Sof(H01B)=Sof(H01C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00F(H00F)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00K(H00K), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00V(H00V), C00X(H00Z)
4.d Idealised Me refined as rotating group:
 C00M(H00A,H00B,H00D), C00P(H00E,H00H,H00I), C00S(H00J,H00L,H00M), C00U(H00P,
 H00S,H00U), C00W(H00W,H00X,H00Y), C00Y(H00,H,HA), C00Z(H1,HB,HC), C010(H01A,
 H01B,H01C), C00{(H2,HD,HE), C0(H0A,H0B,H0C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_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 0.28965(4) 0.30438(2) 0.76133(2) 0.01973(12) Uani 1 1 d . . . . .
Si1 Si 0.16091(7) 0.45815(4) 0.86289(4) 0.03258(19) Uani 1 1 d . . . . .
Si2 Si -0.02451(8) 0.32625(5) 0.62647(4) 0.0439(2) Uani 1 1 d . . . . .
N004 N 0.52953(19) 0.42046(11) 0.82388(11) 0.0280(5) Uani 1 1 d . . . . .
N005 N 0.4896(2) 0.43859(11) 0.70523(11) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.4584(2) 0.39240(12) 0.75983(12) 0.0226(5) Uani 1 1 d . . . . .
C7 C 0.1929(2) 0.35604(13) 0.85017(13) 0.0270(5) Uani 1 1 d . . . . .
H7A H 0.106402 0.330704 0.845931 0.032 Uiso 1 1 calc R U . . .
H7B H 0.244403 0.338828 0.898539 0.032 Uiso 1 1 calc R U . . .
C008 C 0.3536(2) 0.18242(12) 0.83914(13) 0.0251(5) Uani 1 1 d . . . . .
C009 C 0.3133(3) 0.17235(13) 0.70945(13) 0.0329(6) Uani 1 1 d . . . . .
C00A C 0.4705(2) 0.20451(13) 0.81301(14) 0.0292(6) Uani 1 1 d . . . . .
C6 C 0.1544(2) 0.33458(14) 0.65705(13) 0.0282(6) Uani 1 1 d . . . . .
H6A H 0.172132 0.389227 0.650042 0.034 Uiso 1 1 calc R U . . .
H6B H 0.191686 0.307876 0.617045 0.034 Uiso 1 1 calc R U . . .
C00C C 0.3207(3) 0.17613(14) 0.91276(14) 0.0349(6) Uani 1 1 d . . . . .
H00C H 0.383732 0.188395 0.955724 0.042 Uiso 1 1 calc R U . . .
C00D C 0.2537(3) 0.16452(13) 0.77619(13) 0.0290(6) Uani 1 1 d . . . . .
C00E C 0.4460(3) 0.19557(13) 0.73340(14) 0.0326(6) Uani 1 1 d . . . . .
C00F C 0.4408(2) 0.42973(14) 0.62416(13) 0.0296(6) Uani 1 1 d . . . . .
H00F H 0.383786 0.383447 0.617341 0.035 Uiso 1 1 calc R U . . .
C00G C 0.6016(3) 0.48259(15) 0.80940(16) 0.0418(7) Uani 1 1 d . . . . .
H00G H 0.658639 0.511775 0.845327 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5440(2) 0.38261(15) 0.89725(13) 0.0314(6) Uani 1 1 d . . . . .
H4A H 0.471077 0.346106 0.897485 0.038 Uiso 1 1 calc R U . . .
H4B H 0.539416 0.420905 0.937040 0.038 Uiso 1 1 calc R U . . .
C2 C 0.6918(2) 0.27877(15) 0.85821(16) 0.0391(7) Uani 1 1 d . . . . .
H2A H 0.784811 0.262522 0.867567 0.047 Uiso 1 1 calc R U . . .
H2B H 0.673382 0.300380 0.806781 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6738(3) 0.34079(16) 0.91381(15) 0.0400(7) Uani 1 1 d . . . . .
H3A H 0.745686 0.378223 0.914859 0.048 Uiso 1 1 calc R U . . .
H3B H 0.682206 0.317939 0.964619 0.048 Uiso 1 1 calc R U . . .
C00K C 0.5765(3) 0.49422(15) 0.73525(16) 0.0416(7) Uani 1 1 d . . . . .
H00K H 0.611763 0.533424 0.708288 0.050 Uiso 1 1 calc R U . . .
C1 C 0.6048(3) 0.20806(15) 0.86096(18) 0.0443(7) Uani 1 1 d . . . . .
H1A H 0.655024 0.163582 0.847584 0.053 Uiso 1 1 calc R U . . .
H1B H 0.592871 0.201085 0.913954 0.053 Uiso 1 1 calc R U . . .
C00M C 0.5540(3) 0.41693(17) 0.58206(16) 0.0460(7) Uani 1 1 d . . . . .
H00A H 0.520102 0.409781 0.528408 0.069 Uiso 1 1 calc R U . . .
H00B H 0.602903 0.371506 0.601879 0.069 Uiso 1 1 calc R U . . .
H00D H 0.612431 0.461210 0.588619 0.069 Uiso 1 1 calc R U . . .
C00N C 0.5298(3) 0.20547(16) 0.67877(17) 0.0507(8) Uani 1 1 d . . . . .
H00N H 0.618340 0.220836 0.693911 0.061 Uiso 1 1 calc R U . . .
C00O C 0.1282(3) 0.14139(15) 0.78752(17) 0.0452(7) Uani 1 1 d . . . . .
H00O H 0.062048 0.130339 0.745677 0.054 Uiso 1 1 calc R U . . .
C00P C 0.3571(3) 0.49758(16) 0.59405(16) 0.0476(8) Uani 1 1 d . . . . .
H00E H 0.411478 0.543572 0.598646 0.071 Uiso 1 1 calc R U . . .
H00H H 0.285596 0.503911 0.623103 0.071 Uiso 1 1 calc R U . . .
H00I H 0.320372 0.489012 0.540983 0.071 Uiso 1 1 calc R U . . .
C00Q C 0.2663(4) 0.15990(14) 0.63181(15) 0.0520(9) Uani 1 1 d . . . . .
H00Q H 0.178142 0.144626 0.614848 0.062 Uiso 1 1 calc R U . . .
C00R C 0.1983(3) 0.15242(17) 0.92112(17) 0.0492(8) Uani 1 1 d . . . . .
H00R H 0.177406 0.147587 0.970325 0.059 Uiso 1 1 calc R U . . .
C00S C 0.1740(3) 0.51706(16) 0.77737(17) 0.0496(8) Uani 1 1 d . . . . .
H00J H 0.261100 0.510118 0.763535 0.074 Uiso 1 1 calc R U . . .
H00L H 0.161163 0.570842 0.788492 0.074 Uiso 1 1 calc R U . . .
H00M H 0.106646 0.500939 0.735475 0.074 Uiso 1 1 calc R U . . .
C00T C 0.3526(5) 0.17067(17) 0.58145(16) 0.0645(12) Uani 1 1 d . . . . .
H00T H 0.322674 0.162751 0.529258 0.077 Uiso 1 1 calc R U . . .
C00U C 0.2810(3) 0.50220(17) 0.94031(17) 0.0561(9) Uani 1 1 d . . . . .
H00P H 0.287150 0.470909 0.985789 0.084 Uiso 1 1 calc R U . . .
H00S H 0.251293 0.553431 0.950817 0.084 Uiso 1 1 calc R U . . .
H00U H 0.367432 0.505297 0.924806 0.084 Uiso 1 1 calc R U . . .
C00V C 0.1023(3) 0.13498(18) 0.8587(2) 0.0570(9) Uani 1 1 d . . . . .
H00V H 0.018034 0.118435 0.866428 0.068 Uiso 1 1 calc R U . . .
C00W C -0.0060(3) 0.4758(2) 0.8877(2) 0.0616(9) Uani 1 1 d . . . . .
H00W H -0.073459 0.459373 0.845916 0.092 Uiso 1 1 calc R U . . .
H00X H -0.016534 0.530170 0.896960 0.092 Uiso 1 1 calc R U . . .
H00Y H -0.015301 0.446941 0.933075 0.092 Uiso 1 1 calc R U . . .
C00X C 0.4827(5) 0.19293(18) 0.6057(2) 0.0685(11) Uani 1 1 d . . . . .
H00Z H 0.539266 0.199342 0.569634 0.082 Uiso 1 1 calc R U . . .
C00Y C -0.0826(16) 0.4003(11) 0.5576(9) 0.059(3) Uani 0.60(2) 1 d . U P A 1
H00 H -0.172515 0.388672 0.533404 0.088 Uiso 0.60(2) 1 calc R U P A 1
H H -0.025336 0.402268 0.519328 0.088 Uiso 0.60(2) 1 calc R U P A 1
HA H -0.081066 0.449618 0.583072 0.088 Uiso 0.60(2) 1 calc R U P A 1
C00Z C -0.1108(12) 0.3286(12) 0.7045(7) 0.083(4) Uani 0.60(2) 1 d . U P A 1
H1 H -0.092157 0.376649 0.731803 0.124 Uiso 0.60(2) 1 calc R U P A 1
HB H -0.082226 0.285971 0.738298 0.124 Uiso 0.60(2) 1 calc R U P A 1
HC H -0.205260 0.324546 0.686217 0.124 Uiso 0.60(2) 1 calc R U P A 1
C010 C -0.0591(15) 0.2296(9) 0.5766(10) 0.099(5) Uani 0.60(2) 1 d . U P A 1
H01A H -0.036994 0.188415 0.613105 0.148 Uiso 0.60(2) 1 calc R U P A 1
H01B H -0.005634 0.224895 0.536629 0.148 Uiso 0.60(2) 1 calc R U P A 1
H01C H -0.152253 0.226405 0.554542 0.148 Uiso 0.60(2) 1 calc R U P A 1
C00{ C -0.1241(18) 0.3738(16) 0.7024(10) 0.077(5) Uani 0.40(2) 1 d . U P A 2
H2 H -0.218580 0.369984 0.684008 0.115 Uiso 0.40(2) 1 calc R U P A 2
HD H -0.099304 0.427435 0.709383 0.115 Uiso 0.40(2) 1 calc R U P A 2
HE H -0.102586 0.346941 0.750538 0.115 Uiso 0.40(2) 1 calc R U P A 2
C0 C -0.098(2) 0.2322(13) 0.6134(16) 0.096(6) Uani 0.40(2) 1 d . U P A 2
H0A H -0.089228 0.206230 0.662085 0.144 Uiso 0.40(2) 1 calc R U P A 2
H0B H -0.052446 0.202573 0.579265 0.144 Uiso 0.40(2) 1 calc R U P A 2
H0C H -0.190736 0.236935 0.591633 0.144 Uiso 0.40(2) 1 calc R U P A 2
C8 C -0.096(3) 0.3782(18) 0.5361(13) 0.065(6) Uani 0.40(2) 1 d . U P A 2
H8A H -0.191963 0.371841 0.526533 0.097 Uiso 0.40(2) 1 calc R U P A 2
H8B H -0.059242 0.357094 0.493845 0.097 Uiso 0.40(2) 1 calc R U P A 2
H8C H -0.075007 0.432484 0.541351 0.097 Uiso 0.40(2) 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
Sc1 C5 2.334(2) . ?
Sc1 C7 2.217(2) . ?
Sc1 C008 2.587(2) . ?
Sc1 C009 2.529(2) . ?
Sc1 C00A 2.620(2) . ?
Sc1 C6 2.212(2) . ?
Sc1 C00D 2.507(2) . ?
Sc1 C00E 2.605(2) . ?
Si1 C7 1.846(2) . ?
Si1 C00S 1.880(3) . ?
Si1 C00U 1.874(3) . ?
Si1 C00W 1.878(3) . ?
Si2 C6 1.845(3) . ?
Si2 C00Y 1.830(19) . ?
Si2 C00Z 1.785(13) . ?
Si2 C010 1.928(14) . ?
Si2 C00{ 2.023(16) . ?
Si2 C0 1.82(2) . ?
Si2 C8 1.91(3) . ?
N004 C5 1.354(3) . ?
N004 C00G 1.371(3) . ?
N004 C4 1.465(3) . ?
N005 C5 1.355(3) . ?
N005 C00F 1.472(3) . ?
N005 C00K 1.376(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C008 C00A 1.421(3) . ?
C008 C00C 1.427(3) . ?
C008 C00D 1.436(3) . ?
C009 C00D 1.445(4) . ?
C009 C00E 1.427(4) . ?
C009 C00Q 1.419(4) . ?
C00A C00E 1.423(3) . ?
C00A C1 1.510(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C00C H00C 0.9500 . ?
C00C C00R 1.364(4) . ?
C00D C00O 1.405(4) . ?
C00E C00N 1.425(4) . ?
C00F H00F 1.0000 . ?
C00F C00M 1.512(4) . ?
C00F C00P 1.519(4) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.333(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.515(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.512(4) . ?
C2 C1 1.539(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C00K H00K 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C00M H00A 0.9800 . ?
C00M H00B 0.9800 . ?
C00M H00D 0.9800 . ?
C00N H00N 0.9500 . ?
C00N C00X 1.343(5) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.357(4) . ?
C00P H00E 0.9800 . ?
C00P H00H 0.9800 . ?
C00P H00I 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.386(5) . ?
C00R H00R 0.9500 . ?
C00R C00V 1.404(4) . ?
C00S H00J 0.9800 . ?
C00S H00L 0.9800 . ?
C00S H00M 0.9800 . ?
C00T H00T 0.9500 . ?
C00T C00X 1.399(5) . ?
C00U H00P 0.9800 . ?
C00U H00S 0.9800 . ?
C00U H00U 0.9800 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9800 . ?
C00W H00X 0.9800 . ?
C00W H00Y 0.9800 . ?
C00X H00Z 0.9500 . ?
C00Y H00 0.9800 . ?
C00Y H 0.9800 . ?
C00Y HA 0.9800 . ?
C00Z H1 0.9800 . ?
C00Z HB 0.9800 . ?
C00Z HC 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C00{ H2 0.9800 . ?
C00{ HD 0.9800 . ?
C00{ HE 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Sc1 C008 115.55(8) . . ?
C5 Sc1 C009 119.08(9) . . ?
C5 Sc1 C00A 87.60(8) . . ?
C5 Sc1 C00D 140.83(8) . . ?
C5 Sc1 C00E 89.80(8) . . ?
C7 Sc1 C5 99.42(8) . . ?
C7 Sc1 C008 93.08(8) . . ?
C7 Sc1 C009 136.50(9) . . ?
C7 Sc1 C00A 113.47(8) . . ?
C7 Sc1 C00D 103.42(9) . . ?
C7 Sc1 C00E 143.91(8) . . ?
C008 Sc1 C00A 31.66(8) . . ?
C008 Sc1 C00E 52.06(7) . . ?
C009 Sc1 C008 53.69(7) . . ?
C009 Sc1 C00A 53.81(8) . . ?
C009 Sc1 C00E 32.23(9) . . ?
C6 Sc1 C5 101.49(8) . . ?
C6 Sc1 C7 102.56(9) . . ?
C6 Sc1 C008 136.70(8) . . ?
C6 Sc1 C009 89.58(9) . . ?
C6 Sc1 C00A 140.87(9) . . ?
C6 Sc1 C00D 104.00(9) . . ?
C6 Sc1 C00E 109.69(9) . . ?
C00D Sc1 C008 32.71(7) . . ?
C00D Sc1 C009 33.35(8) . . ?
C00D Sc1 C00A 54.17(8) . . ?
C00D Sc1 C00E 53.73(8) . . ?
C00E Sc1 C00A 31.60(8) . . ?
C7 Si1 C00S 113.29(12) . . ?
C7 Si1 C00U 112.58(12) . . ?
C7 Si1 C00W 112.34(14) . . ?
C00U Si1 C00S 104.69(15) . . ?
C00U Si1 C00W 106.04(15) . . ?
C00W Si1 C00S 107.31(15) . . ?
C6 Si2 C010 108.0(5) . . ?
C6 Si2 C00{ 111.2(5) . . ?
C6 Si2 C8 116.5(9) . . ?
C00Y Si2 C6 110.2(6) . . ?
C00Y Si2 C010 107.2(6) . . ?
C00Z Si2 C6 111.7(4) . . ?
C00Z Si2 C00Y 111.5(6) . . ?
C00Z Si2 C010 108.0(6) . . ?
C0 Si2 C6 119.0(7) . . ?
C0 Si2 C00{ 102.5(8) . . ?
C0 Si2 C8 103.3(10) . . ?
C8 Si2 C00{ 102.1(9) . . ?
C5 N004 C00G 111.3(2) . . ?
C5 N004 C4 124.3(2) . . ?
C00G N004 C4 123.8(2) . . ?
C5 N005 C00F 124.96(19) . . ?
C5 N005 C00K 111.0(2) . . ?
C00K N005 C00F 124.0(2) . . ?
N004 C5 Sc1 122.19(15) . . ?
N004 C5 N005 103.84(19) . . ?
N005 C5 Sc1 132.34(16) . . ?
Sc1 C7 H7A 105.6 . . ?
Sc1 C7 H7B 105.6 . . ?
Si1 C7 Sc1 126.81(12) . . ?
Si1 C7 H7A 105.6 . . ?
Si1 C7 H7B 105.6 . . ?
H7A C7 H7B 106.1 . . ?
C00A C008 Sc1 75.46(13) . . ?
C00A C008 C00C 132.5(2) . . ?
C00A C008 C00D 109.7(2) . . ?
C00C C008 Sc1 119.27(16) . . ?
C00C C008 C00D 117.8(2) . . ?
C00D C008 Sc1 70.61(12) . . ?
C00D C009 Sc1 72.52(13) . . ?
C00E C009 Sc1 76.85(13) . . ?
C00E C009 C00D 107.2(2) . . ?
C00Q C009 Sc1 117.86(17) . . ?
C00Q C009 C00D 132.9(3) . . ?
C00Q C009 C00E 119.8(3) . . ?
C008 C00A Sc1 72.88(13) . . ?
C008 C00A C00E 106.5(2) . . ?
C008 C00A C1 125.0(2) . . ?
C00E C00A Sc1 73.64(14) . . ?
C00E C00A C1 125.1(2) . . ?
C1 C00A Sc1 135.20(16) . . ?
Sc1 C6 H6A 103.7 . . ?
Sc1 C6 H6B 103.7 . . ?
Si2 C6 Sc1 134.06(13) . . ?
Si2 C6 H6A 103.7 . . ?
Si2 C6 H6B 103.7 . . ?
H6A C6 H6B 105.3 . . ?
C008 C00C H00C 120.2 . . ?
C00R C00C C008 119.6(3) . . ?
C00R C00C H00C 120.2 . . ?
C008 C00D Sc1 76.68(13) . . ?
C008 C00D C009 106.6(2) . . ?
C009 C00D Sc1 74.14(13) . . ?
C00O C00D Sc1 117.12(18) . . ?
C00O C00D C008 120.6(2) . . ?
C00O C00D C009 132.7(2) . . ?
C009 C00E Sc1 70.93(14) . . ?
C00A C00E Sc1 74.76(14) . . ?
C00A C00E C009 109.8(2) . . ?
C00A C00E C00N 130.9(3) . . ?
C00N C00E Sc1 120.70(17) . . ?
C00N C00E C009 119.3(3) . . ?
N005 C00F H00F 107.8 . . ?
N005 C00F C00M 110.3(2) . . ?
N005 C00F C00P 110.6(2) . . ?
C00M C00F H00F 107.8 . . ?
C00M C00F C00P 112.3(2) . . ?
C00P C00F H00F 107.8 . . ?
N004 C00G H00G 126.6 . . ?
C00K C00G N004 106.9(2) . . ?
C00K C00G H00G 126.6 . . ?
N004 C4 H4A 109.5 . . ?
N004 C4 H4B 109.5 . . ?
N004 C4 C3 110.7(2) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C3 C2 C1 115.1(2) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 C4 114.9(2) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N005 C00K H00K 126.5 . . ?
C00G C00K N005 106.9(2) . . ?
C00G C00K H00K 126.5 . . ?
C00A C1 C2 120.1(2) . . ?
C00A C1 H1A 107.3 . . ?
C00A C1 H1B 107.3 . . ?
C2 C1 H1A 107.3 . . ?
C2 C1 H1B 107.3 . . ?
H1A C1 H1B 106.9 . . ?
C00F C00M H00A 109.5 . . ?
C00F C00M H00B 109.5 . . ?
C00F C00M H00D 109.5 . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00D 109.5 . . ?
H00B C00M H00D 109.5 . . ?
C00E C00N H00N 120.2 . . ?
C00X C00N C00E 119.6(3) . . ?
C00X C00N H00N 120.2 . . ?
C00D C00O H00O 120.3 . . ?
C00V C00O C00D 119.5(3) . . ?
C00V C00O H00O 120.3 . . ?
C00F C00P H00E 109.5 . . ?
C00F C00P H00H 109.5 . . ?
C00F C00P H00I 109.5 . . ?
H00E C00P H00H 109.5 . . ?
H00E C00P H00I 109.5 . . ?
H00H C00P H00I 109.5 . . ?
C009 C00Q H00Q 120.9 . . ?
C00T C00Q C009 118.1(3) . . ?
C00T C00Q H00Q 120.9 . . ?
C00C C00R H00R 119.2 . . ?
C00C C00R C00V 121.6(3) . . ?
C00V C00R H00R 119.2 . . ?
Si1 C00S H00J 109.5 . . ?
Si1 C00S H00L 109.5 . . ?
Si1 C00S H00M 109.5 . . ?
H00J C00S H00L 109.5 . . ?
H00J C00S H00M 109.5 . . ?
H00L C00S H00M 109.5 . . ?
C00Q C00T H00T 119.2 . . ?
C00Q C00T C00X 121.5(3) . . ?
C00X C00T H00T 119.2 . . ?
Si1 C00U H00P 109.5 . . ?
Si1 C00U H00S 109.5 . . ?
Si1 C00U H00U 109.5 . . ?
H00P C00U H00S 109.5 . . ?
H00P C00U H00U 109.5 . . ?
H00S C00U H00U 109.5 . . ?
C00O C00V C00R 121.0(3) . . ?
C00O C00V H00V 119.5 . . ?
C00R C00V H00V 119.5 . . ?
Si1 C00W H00W 109.5 . . ?
Si1 C00W H00X 109.5 . . ?
Si1 C00W H00Y 109.5 . . ?
H00W C00W H00X 109.5 . . ?
H00W C00W H00Y 109.5 . . ?
H00X C00W H00Y 109.5 . . ?
C00N C00X C00T 121.7(3) . . ?
C00N C00X H00Z 119.2 . . ?
C00T C00X H00Z 119.2 . . ?
Si2 C00Y H00 109.5 . . ?
Si2 C00Y H 109.5 . . ?
Si2 C00Y HA 109.5 . . ?
H00 C00Y H 109.5 . . ?
H00 C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
Si2 C00Z H1 109.5 . . ?
Si2 C00Z HB 109.5 . . ?
Si2 C00Z HC 109.5 . . ?
H1 C00Z HB 109.5 . . ?
H1 C00Z HC 109.5 . . ?
HB C00Z HC 109.5 . . ?
Si2 C010 H01A 109.5 . . ?
Si2 C010 H01B 109.5 . . ?
Si2 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
Si2 C00{ H2 109.5 . . ?
Si2 C00{ HD 109.5 . . ?
Si2 C00{ HE 109.5 . . ?
H2 C00{ HD 109.5 . . ?
H2 C00{ HE 109.5 . . ?
HD C00{ HE 109.5 . . ?
Si2 C0 H0A 109.5 . . ?
Si2 C0 H0B 109.5 . . ?
Si2 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 C008 C00A C00E -66.50(16) . . . . ?
Sc1 C008 C00A C1 133.7(2) . . . . ?
Sc1 C008 C00C C00R 83.4(3) . . . . ?
Sc1 C008 C00D C009 68.67(15) . . . . ?
Sc1 C008 C00D C00O -113.8(2) . . . . ?
Sc1 C009 C00D C008 -70.44(15) . . . . ?
Sc1 C009 C00D C00O 112.5(3) . . . . ?
Sc1 C009 C00E C00A 65.17(17) . . . . ?
Sc1 C009 C00E C00N -115.2(2) . . . . ?
Sc1 C009 C00Q C00T 90.6(3) . . . . ?
Sc1 C00A C00E C009 -62.75(17) . . . . ?
Sc1 C00A C00E C00N 117.7(3) . . . . ?
Sc1 C00A C1 C2 -31.1(4) . . . . ?
Sc1 C00D C00O C00V -91.0(3) . . . . ?
Sc1 C00E C00N C00X -84.0(3) . . . . ?
N004 C00G C00K N005 -0.3(3) . . . . ?
N004 C4 C3 C2 -60.9(3) . . . . ?
C5 N004 C00G C00K -0.1(3) . . . . ?
C5 N004 C4 C3 99.7(3) . . . . ?
C5 N005 C00F C00M -119.0(3) . . . . ?
C5 N005 C00F C00P 116.2(3) . . . . ?
C5 N005 C00K C00G 0.7(3) . . . . ?
C008 C00A C00E Sc1 65.98(16) . . . . ?
C008 C00A C00E C009 3.2(3) . . . . ?
C008 C00A C00E C00N -176.4(3) . . . . ?
C008 C00A C1 C2 -132.3(3) . . . . ?
C008 C00C C00R C00V -1.0(4) . . . . ?
C008 C00D C00O C00V -0.9(4) . . . . ?
C009 C00D C00O C00V 175.8(3) . . . . ?
C009 C00E C00N C00X 0.1(4) . . . . ?
C009 C00Q C00T C00X 0.2(4) . . . . ?
C00A C008 C00C C00R -179.5(3) . . . . ?
C00A C008 C00D Sc1 -65.86(16) . . . . ?
C00A C008 C00D C009 2.8(3) . . . . ?
C00A C008 C00D C00O -179.7(2) . . . . ?
C00A C00E C00N C00X 179.6(3) . . . . ?
C00C C008 C00A Sc1 -116.6(3) . . . . ?
C00C C008 C00A C00E 176.9(2) . . . . ?
C00C C008 C00A C1 17.1(4) . . . . ?
C00C C008 C00D Sc1 113.6(2) . . . . ?
C00C C008 C00D C009 -177.7(2) . . . . ?
C00C C008 C00D C00O -0.2(3) . . . . ?
C00C C00R C00V C00O -0.2(5) . . . . ?
C00D C008 C00A Sc1 62.78(16) . . . . ?
C00D C008 C00A C00E -3.7(3) . . . . ?
C00D C008 C00A C1 -163.5(2) . . . . ?
C00D C008 C00C C00R 1.2(4) . . . . ?
C00D C009 C00E Sc1 -66.71(16) . . . . ?
C00D C009 C00E C00A -1.5(3) . . . . ?
C00D C009 C00E C00N 178.1(2) . . . . ?
C00D C009 C00Q C00T -177.8(3) . . . . ?
C00D C00O C00V C00R 1.2(5) . . . . ?
C00E C009 C00D Sc1 69.67(16) . . . . ?
C00E C009 C00D C008 -0.8(3) . . . . ?
C00E C009 C00D C00O -177.8(3) . . . . ?
C00E C009 C00Q C00T 0.2(4) . . . . ?
C00E C00A C1 C2 71.6(3) . . . . ?
C00E C00N C00X C00T 0.4(5) . . . . ?
C00F N005 C5 Sc1 -17.3(3) . . . . ?
C00F N005 C5 N004 177.6(2) . . . . ?
C00F N005 C00K C00G -177.6(2) . . . . ?
C00G N004 C5 Sc1 -166.55(17) . . . . ?
C00G N004 C5 N005 0.5(3) . . . . ?
C00G N004 C4 C3 -70.2(3) . . . . ?
C4 N004 C5 Sc1 22.4(3) . . . . ?
C4 N004 C5 N005 -170.5(2) . . . . ?
C4 N004 C00G C00K 170.9(2) . . . . ?
C3 C2 C1 C00A 89.6(3) . . . . ?
C00K N005 C5 Sc1 164.42(19) . . . . ?
C00K N005 C5 N004 -0.8(3) . . . . ?
C00K N005 C00F C00M 59.1(3) . . . . ?
C00K N005 C00F C00P -65.7(3) . . . . ?
C1 C00A C00E Sc1 -134.2(2) . . . . ?
C1 C00A C00E C009 163.0(2) . . . . ?
C1 C00A C00E C00N -16.6(4) . . . . ?
C1 C2 C3 C4 -69.8(3) . . . . ?
C00Q C009 C00D Sc1 -112.1(3) . . . . ?
C00Q C009 C00D C008 177.5(3) . . . . ?
C00Q C009 C00D C00O 0.4(5) . . . . ?
C00Q C009 C00E Sc1 114.8(2) . . . . ?
C00Q C009 C00E C00A 180.0(2) . . . . ?
C00Q C009 C00E C00N -0.4(3) . . . . ?
C00Q C00T C00X C00N -0.5(5) . . . . ?
C00S Si1 C7 Sc1 16.5(2) . . . . ?
C00U Si1 C7 Sc1 -102.04(18) . . . . ?
C00W Si1 C7 Sc1 138.32(16) . . . . ?
C00Y Si2 C6 Sc1 152.2(5) . . . . ?
C00Z Si2 C6 Sc1 27.6(7) . . . . ?
C010 Si2 C6 Sc1 -91.0(7) . . . . ?
C00{ Si2 C6 Sc1 52.7(9) . . . . ?
C0 Si2 C6 Sc1 -66.1(11) . . . . ?
C8 Si2 C6 Sc1 169.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_9fn
_database_code_depnum_ccdc_archive 'CCDC 2173228'
loop_
_audit_author_name
_audit_author_address
'YINRAN WANG'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2022-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H55 N2 Sc Si3'
_chemical_formula_sum            'C33 H55 N2 Sc Si3'
_chemical_formula_weight         609.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6387(8)
_cell_length_b                   17.0971(12)
_cell_length_c                   19.0816(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.598(2)
_cell_angle_gamma                90
_cell_volume                     3789.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55814
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.701
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6450
_reflns_number_total             8698
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         8698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      1.187
_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)+7.8818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.6077(3) 0.36675(17) 0.30623(17) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.7093(3) 0.35316(18) 0.35210(17) 0.0238(7) Uani 1 1 d . . . . .
C3 C 0.7429(3) 0.3844(2) 0.41877(19) 0.0338(8) Uani 1 1 d . . . . .
H3 H 0.692390 0.418071 0.441798 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8483(3) 0.3661(3) 0.4501(2) 0.0480(11) Uani 1 1 d . . . . .
H4 H 0.871532 0.388735 0.494175 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9226(3) 0.3146(3) 0.4185(2) 0.0540(12) Uani 1 1 d . . . . .
H5 H 0.994822 0.302273 0.441751 0.065 Uiso 1 1 calc R U . . .
C6 C 0.8931(3) 0.2818(2) 0.3548(2) 0.0429(10) Uani 1 1 d . . . . .
H6 H 0.943957 0.246399 0.334073 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7856(3) 0.30117(19) 0.31983(18) 0.0283(7) Uani 1 1 d . . . . .
C8 C 0.7381(3) 0.28643(18) 0.25016(18) 0.0285(7) Uani 1 1 d . . . . .
C9 C 0.7848(4) 0.2485(2) 0.1930(2) 0.0433(10) Uani 1 1 d . . . . .
H9 H 0.855180 0.220381 0.199179 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7275(4) 0.2526(2) 0.1284(2) 0.0536(12) Uani 1 1 d . . . . .
H10 H 0.760471 0.229983 0.088858 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6203(4) 0.2901(2) 0.1199(2) 0.0486(11) Uani 1 1 d . . . . .
H11 H 0.580983 0.290649 0.074715 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5706(3) 0.3257(2) 0.17453(18) 0.0355(8) Uani 1 1 d . . . . .
H12 H 0.496525 0.348859 0.167775 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6311(3) 0.32785(18) 0.24156(16) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.5793(3) 0.5405(2) 0.3247(2) 0.0407(9) Uani 1 1 d . . . . .
H14A H 0.523723 0.583425 0.326007 0.061 Uiso 1 1 calc R U . . .
H14B H 0.623396 0.545720 0.282800 0.061 Uiso 1 1 calc R U . . .
H14C H 0.631967 0.542415 0.366781 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4323(3) 0.4313(2) 0.4069(2) 0.0469(10) Uani 1 1 d . . . . .
H15A H 0.387480 0.382700 0.405306 0.070 Uiso 1 1 calc R U . . .
H15B H 0.381301 0.475585 0.414731 0.070 Uiso 1 1 calc R U . . .
H15C H 0.492238 0.428430 0.445209 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3834(3) 0.4494(2) 0.2506(2) 0.0465(10) Uani 1 1 d . . . . .
H16A H 0.349723 0.397298 0.243220 0.070 Uiso 1 1 calc R U . . .
H16B H 0.414956 0.467518 0.207009 0.070 Uiso 1 1 calc R U . . .
H16C H 0.323770 0.485896 0.264194 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6329(3) 0.10225(18) 0.29383(16) 0.0225(7) Uani 1 1 d . . . . .
C18 C 0.6201(3) -0.0147(2) 0.23827(19) 0.0350(8) Uani 1 1 d . . . . .
H18 H 0.600275 -0.053341 0.203812 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6806(3) -0.0259(2) 0.29920(19) 0.0359(8) Uani 1 1 d . . . . .
H19 H 0.712369 -0.073941 0.316323 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5275(3) 0.0987(2) 0.17406(17) 0.0314(8) Uani 1 1 d . . . . .
H20 H 0.526985 0.156671 0.180911 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5872(3) 0.0813(2) 0.10704(19) 0.0409(9) Uani 1 1 d . . . . .
H21A H 0.579729 0.025502 0.095909 0.061 Uiso 1 1 calc R U . . .
H21B H 0.668897 0.095013 0.113761 0.061 Uiso 1 1 calc R U . . .
H21C H 0.551353 0.112186 0.068309 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4035(3) 0.0704(3) 0.1684(2) 0.0485(10) Uani 1 1 d . . . . .
H22A H 0.361137 0.097699 0.129638 0.073 Uiso 1 1 calc R U . . .
H22B H 0.367473 0.081398 0.212376 0.073 Uiso 1 1 calc R U . . .
H22C H 0.401850 0.013996 0.159390 0.073 Uiso 1 1 calc R U . . .
C23 C 0.7543(3) 0.0586(2) 0.39982(18) 0.0334(8) Uani 1 1 d . . . . .
H23 H 0.738639 0.113035 0.415753 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8820(4) 0.0514(3) 0.3899(2) 0.0552(12) Uani 1 1 d . . . . .
H24A H 0.925490 0.063813 0.434186 0.083 Uiso 1 1 calc R U . . .
H24B H 0.903488 0.087928 0.353422 0.083 Uiso 1 1 calc R U . . .
H24C H 0.899585 -0.002181 0.375847 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7141(5) 0.0023(3) 0.4546(2) 0.0611(13) Uani 1 1 d . . . . .
H25A H 0.729671 -0.051569 0.440319 0.092 Uiso 1 1 calc R U . . .
H25B H 0.631291 0.008928 0.459114 0.092 Uiso 1 1 calc R U . . .
H25C H 0.755530 0.013021 0.499932 0.092 Uiso 1 1 calc R U . . .
C26 C 0.5721(3) 0.2085(2) 0.44898(17) 0.0298(7) Uani 1 1 d . . . . .
H26A H 0.495739 0.232516 0.454432 0.036 Uiso 1 1 calc R U . . .
H26B H 0.556017 0.151689 0.447639 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7877(4) 0.1925(3) 0.5545(2) 0.0543(12) Uani 1 1 d . . . . .
H27A H 0.798540 0.135787 0.551103 0.082 Uiso 1 1 calc R U . . .
H27B H 0.816610 0.210534 0.601063 0.082 Uiso 1 1 calc R U . . .
H27C H 0.830023 0.218698 0.518428 0.082 Uiso 1 1 calc R U . . .
C28 C 0.6081(4) 0.3175(3) 0.5741(2) 0.0571(12) Uani 1 1 d . . . . .
H28A H 0.650242 0.354727 0.546287 0.086 Uiso 1 1 calc R U . . .
H28B H 0.636281 0.320838 0.623468 0.086 Uiso 1 1 calc R U . . .
H28C H 0.525760 0.330037 0.569846 0.086 Uiso 1 1 calc R U . . .
C29 C 0.5537(4) 0.1491(3) 0.6004(2) 0.0620(13) Uani 1 1 d . . . . .
H29A H 0.471398 0.161831 0.597547 0.093 Uiso 1 1 calc R U . . .
H29B H 0.585243 0.155737 0.648822 0.093 Uiso 1 1 calc R U . . .
H29C H 0.564125 0.094773 0.585685 0.093 Uiso 1 1 calc R U . . .
C30 C 0.3978(3) 0.22893(18) 0.30359(17) 0.0242(7) Uani 1 1 d . . . . .
H30A H 0.372830 0.284143 0.306183 0.029 Uiso 1 1 calc R U . . .
H30B H 0.392519 0.214863 0.253160 0.029 Uiso 1 1 calc R U . . .
C31 C 0.1521(3) 0.1647(2) 0.2842(2) 0.0391(9) Uani 1 1 d . . . . .
H31A H 0.123242 0.217481 0.273556 0.059 Uiso 1 1 calc R U . . .
H31B H 0.093438 0.134841 0.307372 0.059 Uiso 1 1 calc R U . . .
H31C H 0.169714 0.138392 0.240523 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3334(4) 0.0684(2) 0.3659(2) 0.0471(10) Uani 1 1 d . . . . .
H32A H 0.364553 0.044142 0.324586 0.071 Uiso 1 1 calc R U . . .
H32B H 0.267240 0.037986 0.379973 0.071 Uiso 1 1 calc R U . . .
H32C H 0.392891 0.069391 0.404566 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2422(4) 0.2177(3) 0.4272(2) 0.0620(14) Uani 1 1 d . . . . .
H33A H 0.308370 0.219313 0.461560 0.093 Uiso 1 1 calc R U . . .
H33B H 0.180152 0.187118 0.446183 0.093 Uiso 1 1 calc R U . . .
H33C H 0.215153 0.271107 0.417246 0.093 Uiso 1 1 calc R U . . .
N1 N 0.5919(2) 0.06342(15) 0.23486(14) 0.0256(6) Uani 1 1 d . . . . .
N2 N 0.6881(2) 0.04547(15) 0.33242(14) 0.0262(6) Uani 1 1 d . . . . .
Sc1 Sc 0.58410(5) 0.22853(3) 0.33640(3) 0.01897(14) Uani 1 1 d . . . . .
Si1 Si 0.50080(8) 0.44475(5) 0.32160(5) 0.0291(2) Uani 1 1 d . . . . .
Si2 Si 0.63075(9) 0.21615(6) 0.54098(5) 0.0352(2) Uani 1 1 d . . . . .
Si3 Si 0.28629(8) 0.17113(6) 0.34396(5) 0.0293(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.445(4) . ?
C1 C13 1.443(4) . ?
C1 Sc1 2.452(3) . ?
C1 Si1 1.860(3) . ?
C2 C3 1.412(5) . ?
C2 C7 1.424(5) . ?
C2 Sc1 2.588(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.420(5) . ?
C7 C8 1.430(5) . ?
C7 Sc1 2.690(3) . ?
C8 C9 1.408(5) . ?
C8 C13 1.433(5) . ?
C8 Sc1 2.696(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.421(5) . ?
C13 Sc1 2.566(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 Si1 1.874(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 Si1 1.870(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 Si1 1.865(4) . ?
C17 N1 1.366(4) . ?
C17 N2 1.356(4) . ?
C17 Sc1 2.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.335(5) . ?
C18 N1 1.376(4) . ?
C19 H19 0.9500 . ?
C19 N2 1.376(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.522(5) . ?
C20 C22 1.520(5) . ?
C20 N1 1.470(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.515(5) . ?
C23 C25 1.517(5) . ?
C23 N2 1.474(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Sc1 2.188(3) . ?
C26 Si2 1.848(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 Si2 1.873(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 Si2 1.868(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 Si2 1.879(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 Sc1 2.218(3) . ?
C30 Si3 1.839(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 Si3 1.878(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 Si3 1.880(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 Si3 1.877(4) . ?

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 Sc1 78.59(17) . . ?
C2 C1 Si1 123.4(2) . . ?
C13 C1 C2 104.6(3) . . ?
C13 C1 Sc1 77.67(17) . . ?
C13 C1 Si1 129.0(2) . . ?
Si1 C1 Sc1 124.63(15) . . ?
C1 C2 Sc1 68.22(16) . . ?
C3 C2 C1 130.9(3) . . ?
C3 C2 C7 118.7(3) . . ?
C3 C2 Sc1 122.5(2) . . ?
C7 C2 C1 110.3(3) . . ?
C7 C2 Sc1 78.36(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C8 107.2(3) . . ?
C2 C7 Sc1 70.43(17) . . ?
C6 C7 C2 119.8(3) . . ?
C6 C7 C8 132.4(3) . . ?
C6 C7 Sc1 125.9(2) . . ?
C8 C7 Sc1 74.84(18) . . ?
C7 C8 C13 107.6(3) . . ?
C7 C8 Sc1 74.37(18) . . ?
C9 C8 C7 131.0(3) . . ?
C9 C8 C13 121.0(3) . . ?
C9 C8 Sc1 127.4(2) . . ?
C13 C8 Sc1 69.22(17) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C1 C13 Sc1 69.01(17) . . ?
C8 C13 C1 109.8(3) . . ?
C8 C13 Sc1 79.30(18) . . ?
C12 C13 C1 132.2(3) . . ?
C12 C13 C8 117.9(3) . . ?
C12 C13 Sc1 120.2(2) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
N1 C17 Sc1 129.9(2) . . ?
N2 C17 N1 103.2(3) . . ?
N2 C17 Sc1 125.3(2) . . ?
C19 C18 H18 126.5 . . ?
C19 C18 N1 106.9(3) . . ?
N1 C18 H18 126.5 . . ?
C18 C19 H19 126.6 . . ?
C18 C19 N2 106.8(3) . . ?
N2 C19 H19 126.6 . . ?
C21 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C22 C20 C21 111.0(3) . . ?
N1 C20 H20 108.1 . . ?
N1 C20 C21 110.2(3) . . ?
N1 C20 C22 111.2(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23 108.2 . . ?
C24 C23 C25 112.4(3) . . ?
C25 C23 H23 108.2 . . ?
N2 C23 H23 108.2 . . ?
N2 C23 C24 110.0(3) . . ?
N2 C23 C25 109.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 103.9 . . ?
Sc1 C26 H26A 98.7 . . ?
Sc1 C26 H26B 98.7 . . ?
Si2 C26 H26A 98.7 . . ?
Si2 C26 H26B 98.7 . . ?
Si2 C26 Sc1 151.54(19) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H30A C30 H30B 106.2 . . ?
Sc1 C30 H30A 105.9 . . ?
Sc1 C30 H30B 105.9 . . ?
Si3 C30 H30A 105.9 . . ?
Si3 C30 H30B 105.9 . . ?
Si3 C30 Sc1 125.68(16) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
C17 N1 C18 111.3(3) . . ?
C17 N1 C20 125.8(3) . . ?
C18 N1 C20 122.9(3) . . ?
C17 N2 C19 111.7(3) . . ?
C17 N2 C23 124.7(3) . . ?
C19 N2 C23 123.5(3) . . ?
C1 Sc1 C2 33.19(10) . . ?
C1 Sc1 C7 54.27(10) . . ?
C1 Sc1 C8 54.15(10) . . ?
C1 Sc1 C13 33.32(10) . . ?
C2 Sc1 C7 31.22(10) . . ?
C2 Sc1 C8 51.49(10) . . ?
C7 Sc1 C8 30.79(10) . . ?
C13 Sc1 C2 52.65(10) . . ?
C13 Sc1 C7 52.08(10) . . ?
C13 Sc1 C8 31.48(10) . . ?
C17 Sc1 C1 139.39(11) . . ?
C17 Sc1 C2 129.77(10) . . ?
C17 Sc1 C7 98.62(10) . . ?
C17 Sc1 C8 86.74(10) . . ?
C17 Sc1 C13 107.02(10) . . ?
C26 Sc1 C1 113.33(12) . . ?
C26 Sc1 C2 94.88(12) . . ?
C26 Sc1 C7 107.29(12) . . ?
C26 Sc1 C8 137.93(12) . . ?
C26 Sc1 C13 145.63(12) . . ?
C26 Sc1 C17 102.94(12) . . ?
C26 Sc1 C30 98.98(12) . . ?
C30 Sc1 C1 93.02(11) . . ?
C30 Sc1 C2 124.28(11) . . ?
C30 Sc1 C7 144.02(11) . . ?
C30 Sc1 C8 120.12(11) . . ?
C30 Sc1 C13 92.68(11) . . ?
C30 Sc1 C17 98.95(11) . . ?
C1 Si1 C14 107.55(15) . . ?
C1 Si1 C15 112.00(17) . . ?
C1 Si1 C16 112.53(17) . . ?
C15 Si1 C14 108.32(19) . . ?
C16 Si1 C14 108.60(18) . . ?
C16 Si1 C15 107.7(2) . . ?
C26 Si2 C27 114.50(18) . . ?
C26 Si2 C28 109.56(18) . . ?
C26 Si2 C29 111.6(2) . . ?
C27 Si2 C29 106.5(2) . . ?
C28 Si2 C27 108.1(2) . . ?
C28 Si2 C29 106.2(2) . . ?
C30 Si3 C31 111.05(16) . . ?
C30 Si3 C32 113.07(17) . . ?
C30 Si3 C33 111.34(19) . . ?
C31 Si3 C32 107.46(18) . . ?
C33 Si3 C31 106.12(19) . . ?
C33 Si3 C32 107.4(2) . . ?

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
C1 C2 C3 C4 -175.6(3) . . . . ?
C1 C2 C7 C6 177.8(3) . . . . ?
C1 C2 C7 C8 5.1(4) . . . . ?
C1 C2 C7 Sc1 -61.3(2) . . . . ?
C2 C1 C13 C8 5.0(3) . . . . ?
C2 C1 C13 C12 -173.2(3) . . . . ?
C2 C1 C13 Sc1 74.6(2) . . . . ?
C2 C1 Si1 C14 57.9(3) . . . . ?
C2 C1 Si1 C15 -61.0(3) . . . . ?
C2 C1 Si1 C16 177.5(3) . . . . ?
C2 C3 C4 C5 -2.2(6) . . . . ?
C2 C7 C8 C9 170.2(3) . . . . ?
C2 C7 C8 C13 -1.8(3) . . . . ?
C2 C7 C8 Sc1 -63.4(2) . . . . ?
C3 C2 C7 C6 0.0(5) . . . . ?
C3 C2 C7 C8 -172.8(3) . . . . ?
C3 C2 C7 Sc1 120.9(3) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
C5 C6 C7 C2 -1.2(5) . . . . ?
C5 C6 C7 C8 169.4(4) . . . . ?
C5 C6 C7 Sc1 -87.7(4) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C6 C7 C8 C13 -173.3(4) . . . . ?
C6 C7 C8 Sc1 125.1(4) . . . . ?
C7 C2 C3 C4 1.7(5) . . . . ?
C7 C8 C9 C10 -170.1(4) . . . . ?
C7 C8 C13 C1 -2.1(4) . . . . ?
C7 C8 C13 C12 176.4(3) . . . . ?
C7 C8 C13 Sc1 -65.0(2) . . . . ?
C8 C9 C10 C11 -3.8(6) . . . . ?
C9 C8 C13 C1 -175.1(3) . . . . ?
C9 C8 C13 C12 3.4(5) . . . . ?
C9 C8 C13 Sc1 122.0(3) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C10 C11 C12 C13 2.5(6) . . . . ?
C11 C12 C13 C1 173.0(3) . . . . ?
C11 C12 C13 C8 -5.1(5) . . . . ?
C11 C12 C13 Sc1 -98.9(4) . . . . ?
C13 C1 C2 C3 171.3(3) . . . . ?
C13 C1 C2 C7 -6.2(3) . . . . ?
C13 C1 C2 Sc1 -73.9(2) . . . . ?
C13 C1 Si1 C14 -99.5(3) . . . . ?
C13 C1 Si1 C15 141.6(3) . . . . ?
C13 C1 Si1 C16 20.1(3) . . . . ?
C13 C8 C9 C10 1.0(5) . . . . ?
C18 C19 N2 C17 0.3(4) . . . . ?
C18 C19 N2 C23 -176.4(3) . . . . ?
C19 C18 N1 C17 -0.8(4) . . . . ?
C19 C18 N1 C20 178.2(3) . . . . ?
C21 C20 N1 C17 124.5(3) . . . . ?
C21 C20 N1 C18 -54.4(4) . . . . ?
C22 C20 N1 C17 -112.0(4) . . . . ?
C22 C20 N1 C18 69.1(4) . . . . ?
C24 C23 N2 C17 -107.4(4) . . . . ?
C24 C23 N2 C19 68.8(4) . . . . ?
C25 C23 N2 C17 128.3(4) . . . . ?
C25 C23 N2 C19 -55.4(4) . . . . ?
N1 C17 N2 C19 -0.7(4) . . . . ?
N1 C17 N2 C23 175.9(3) . . . . ?
N1 C18 C19 N2 0.3(4) . . . . ?
N2 C17 N1 C18 0.9(3) . . . . ?
N2 C17 N1 C20 -178.1(3) . . . . ?
Sc1 C1 C2 C3 -114.8(4) . . . . ?
Sc1 C1 C2 C7 67.7(2) . . . . ?
Sc1 C1 C13 C8 -69.5(2) . . . . ?
Sc1 C1 C13 C12 112.3(4) . . . . ?
Sc1 C1 Si1 C14 157.51(19) . . . . ?
Sc1 C1 Si1 C15 38.6(2) . . . . ?
Sc1 C1 Si1 C16 -82.9(2) . . . . ?
Sc1 C2 C3 C4 96.1(4) . . . . ?
Sc1 C2 C7 C6 -120.9(3) . . . . ?
Sc1 C2 C7 C8 66.4(2) . . . . ?
Sc1 C7 C8 C9 -126.4(4) . . . . ?
Sc1 C7 C8 C13 61.6(2) . . . . ?
Sc1 C8 C9 C10 87.5(4) . . . . ?
Sc1 C8 C13 C1 62.9(2) . . . . ?
Sc1 C8 C13 C12 -118.6(3) . . . . ?
Sc1 C17 N1 C18 -164.8(2) . . . . ?
Sc1 C17 N1 C20 16.2(4) . . . . ?
Sc1 C17 N2 C19 165.9(2) . . . . ?
Sc1 C17 N2 C23 -17.5(4) . . . . ?
Sc1 C26 Si2 C27 -43.0(5) . . . . ?
Sc1 C26 Si2 C28 78.7(4) . . . . ?
Sc1 C26 Si2 C29 -164.0(4) . . . . ?
Sc1 C30 Si3 C31 -162.31(19) . . . . ?
Sc1 C30 Si3 C32 -41.4(3) . . . . ?
Sc1 C30 Si3 C33 79.7(3) . . . . ?
Si1 C1 C2 C3 9.3(5) . . . . ?
Si1 C1 C2 C7 -168.2(2) . . . . ?
Si1 C1 C2 Sc1 124.1(2) . . . . ?
Si1 C1 C13 C8 165.6(2) . . . . ?
Si1 C1 C13 C12 -12.6(5) . . . . ?
Si1 C1 C13 Sc1 -124.9(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
