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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Sc-MePh-Me
_database_code_depnum_ccdc_archive 'CCDC 1892059'
loop_
_audit_author_name
_audit_author_address
'Yu PAN'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H49 N2 O2 Sc Si2'
_chemical_formula_weight         570.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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'

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

loop_
_symmetry_equiv_pos_as_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                   10.5996(4)
_cell_length_b                   17.1262(8)
_cell_length_c                   18.4212(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3344.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25243
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         26.05
_reflns_number_total             6422
_reflns_number_gt                6219
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker D8 QUEST'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0355P)²+0.7904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(16)
_chemical_absolute_configuration S
_refine_ls_number_reflns         6422
_refine_ls_number_parameters     361
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc 0.36023(2) 0.316366(14) 0.755830(12) 0.02145(7) Uani 1 1 d U . .
Si1 Si 0.17461(4) 0.13605(2) 0.76877(2) 0.03253(10) Uani 1 1 d U . .
Si2 Si 0.57637(5) 0.33945(3) 0.90443(2) 0.03855(11) Uani 1 1 d U . .
O1 O -0.02557(11) 0.38292(8) 0.80330(7) 0.0447(3) Uani 1 1 d U . .
O2 O 0.52280(9) 0.25638(6) 0.70246(6) 0.0310(2) Uani 1 1 d U B .
N1 N 0.18501(12) 0.37040(7) 0.79914(6) 0.0286(3) Uani 1 1 d U . .
N2 N 0.28917(11) 0.36982(7) 0.65811(6) 0.0238(2) Uani 1 1 d U . .
C1 C -0.08234(17) 0.41360(11) 0.58782(11) 0.0477(4) Uani 1 1 d U . .
H1 H -0.1665 0.4196 0.5710 0.057 Uiso 1 1 calc R . .
C2 C 0.01911(17) 0.42099(11) 0.54035(10) 0.0439(4) Uani 1 1 d U . .
H2 H 0.0039 0.4342 0.4910 0.053 Uiso 1 1 calc R . .
C3 C 0.14097(16) 0.40946(9) 0.56367(8) 0.0349(3) Uani 1 1 d U . .
H3 H 0.2082 0.4160 0.5301 0.042 Uiso 1 1 calc R . .
C4 C 0.16934(13) 0.38805(8) 0.63656(8) 0.0263(3) Uani 1 1 d U . .
C5 C 0.06505(14) 0.38632(8) 0.68528(9) 0.0304(3) Uani 1 1 d U . .
C6 C -0.05835(15) 0.39763(10) 0.65891(11) 0.0407(4) Uani 1 1 d U . .
H6 H -0.1271 0.3940 0.6918 0.049 Uiso 1 1 calc R . .
C7 C 0.08168(13) 0.37830(8) 0.76315(8) 0.0301(3) Uani 1 1 d U . .
C8 C 0.01097(17) 0.36397(13) 0.87653(10) 0.0516(5) Uani 1 1 d U . .
H8A H -0.0083 0.3087 0.8879 0.062 Uiso 1 1 calc R . .
H8B H -0.0330 0.3979 0.9119 0.062 Uiso 1 1 calc R . .
C9 C 0.15284(16) 0.37867(11) 0.87776(8) 0.0394(4) Uani 1 1 d U . .
H9 H 0.1969 0.3379 0.9072 0.047 Uiso 1 1 calc R . .
C10 C 0.1853(2) 0.45974(14) 0.90499(11) 0.0613(6) Uani 1 1 d U . .
H10A H 0.2762 0.4686 0.8998 0.092 Uiso 1 1 calc R . .
H10B H 0.1616 0.4643 0.9562 0.092 Uiso 1 1 calc R . .
H10C H 0.1391 0.4987 0.8765 0.092 Uiso 1 1 calc R . .
C11 C 0.45031(15) 0.45623(10) 0.60737(9) 0.0382(4) Uani 1 1 d U . .
C12 C 0.41448(15) 0.32901(10) 0.55201(8) 0.0353(3) Uani 1 1 d U . .
C13 C 0.51115(17) 0.34421(15) 0.50282(9) 0.0518(5) Uani 1 1 d U . .
H13 H 0.5315 0.3065 0.4669 0.062 Uiso 1 1 calc R . .
C14 C 0.57755(18) 0.41321(16) 0.50565(11) 0.0613(6) Uani 1 1 d U . .
H14 H 0.6438 0.4227 0.4721 0.074 Uiso 1 1 calc R . .
C15 C 0.54775(17) 0.46867(14) 0.55735(11) 0.0555(6) Uani 1 1 d U . .
H15 H 0.5942 0.5161 0.5590 0.067 Uiso 1 1 calc R . .
C16 C 0.38560(12) 0.38485(9) 0.60501(7) 0.0265(3) Uani 1 1 d U . .
C17 C 0.4140(2) 0.51804(10) 0.66086(12) 0.0541(5) Uani 1 1 d U . .
H17A H 0.3236 0.5290 0.6565 0.081 Uiso 1 1 calc R . .
H17B H 0.4621 0.5657 0.6510 0.081 Uiso 1 1 calc R . .
H17C H 0.4326 0.4998 0.7102 0.081 Uiso 1 1 calc R . .
C18 C 0.34027(18) 0.25470(11) 0.54698(10) 0.0466(4) Uani 1 1 d U . .
H18A H 0.3348 0.2306 0.5951 0.070 Uiso 1 1 calc R . .
H18B H 0.3823 0.2188 0.5134 0.070 Uiso 1 1 calc R . .
H18C H 0.2552 0.2662 0.5292 0.070 Uiso 1 1 calc R . .
C19 C 0.64212(15) 0.29359(11) 0.68178(9) 0.0385(4) Uani 1 1 d U . .
H19A H 0.6910 0.3092 0.7252 0.046 Uiso 0.50 1 calc PR A 1
H19B H 0.6270 0.3403 0.6513 0.046 Uiso 0.50 1 calc PR A 1
H19C H 0.6730 0.3274 0.7216 0.046 Uiso 0.50 1 d PR A 2
H19D H 0.6302 0.3261 0.6379 0.046 Uiso 0.50 1 d PR A 2
C20 C 0.7104(7) 0.2308(6) 0.6394(4) 0.064(2) Uani 0.50 1 d PU B 1
H20A H 0.6873 0.2328 0.5873 0.076 Uiso 0.50 1 calc PR B 1
H20B H 0.8030 0.2368 0.6440 0.076 Uiso 0.50 1 calc PR B 1
C21 C 0.6670(6) 0.1557(4) 0.6733(4) 0.0702(15) Uani 0.50 1 d PU B 1
H21A H 0.6744 0.1116 0.6388 0.084 Uiso 0.50 1 calc PR B 1
H21B H 0.7159 0.1435 0.7176 0.084 Uiso 0.50 1 calc PR B 1
C22 C 0.53321(18) 0.17235(11) 0.69074(11) 0.0476(4) Uani 1 1 d U . .
H22A H 0.4780 0.1560 0.6502 0.057 Uiso 0.50 1 calc PR B 1
H22B H 0.5075 0.1437 0.7350 0.057 Uiso 0.50 1 calc PR B 1
H22C H 0.4547 0.1506 0.6699 0.057 Uiso 0.50 1 d PR B 2
H22D H 0.5533 0.1446 0.7364 0.057 Uiso 0.50 1 d PR B 2
C23 C 0.6766(3) 0.25453(13) 0.87599(13) 0.0677(7) Uani 1 1 d U . .
H23A H 0.6239 0.2157 0.8512 0.102 Uiso 1 1 calc R . .
H23B H 0.7153 0.2308 0.9190 0.102 Uiso 1 1 calc R . .
H23C H 0.7428 0.2727 0.8429 0.102 Uiso 1 1 calc R . .
C24 C 0.29425(15) 0.20389(9) 0.80549(8) 0.0311(3) Uani 1 1 d U . .
H24A H 0.3713 0.1721 0.8124 0.037 Uiso 1 1 calc R . .
H24B H 0.2645 0.2177 0.8548 0.037 Uiso 1 1 calc R . .
C25 C 0.68550(17) 0.40929(12) 0.95170(10) 0.0480(4) Uani 1 1 d U . .
H25A H 0.7442 0.4318 0.9163 0.072 Uiso 1 1 calc R . .
H25B H 0.7332 0.3814 0.9892 0.072 Uiso 1 1 calc R . .
H25C H 0.6361 0.4511 0.9743 0.072 Uiso 1 1 calc R . .
C26 C 0.4614(3) 0.30404(19) 0.97401(11) 0.0829(9) Uani 1 1 d U . .
H26A H 0.4077 0.3475 0.9896 0.124 Uiso 1 1 calc R . .
H26B H 0.5074 0.2833 1.0159 0.124 Uiso 1 1 calc R . .
H26C H 0.4088 0.2628 0.9530 0.124 Uiso 1 1 calc R . .
C27 C 0.0845(3) 0.17804(18) 0.69095(15) 0.1028(12) Uani 1 1 d U . .
H27A H 0.0327 0.2217 0.7081 0.154 Uiso 1 1 calc R . .
H27B H 0.0299 0.1377 0.6700 0.154 Uiso 1 1 calc R . .
H27C H 0.1436 0.1967 0.6539 0.154 Uiso 1 1 calc R . .
C28 C 0.49398(14) 0.38326(9) 0.82643(8) 0.0313(3) Uani 1 1 d U . .
H28A H 0.5601 0.4045 0.7940 0.038 Uiso 1 1 calc R . .
H28B H 0.4465 0.4287 0.8454 0.038 Uiso 1 1 calc R . .
C29 C 0.2495(2) 0.04325(14) 0.73745(19) 0.0908(10) Uani 1 1 d U . .
H29A H 0.3097 0.0547 0.6985 0.136 Uiso 1 1 calc R . .
H29B H 0.1842 0.0077 0.7193 0.136 Uiso 1 1 calc R . .
H29C H 0.2940 0.0187 0.7781 0.136 Uiso 1 1 calc R . .
C30 C 0.0487(2) 0.11137(13) 0.83560(12) 0.0587(5) Uani 1 1 d U . .
H30A H 0.0869 0.0872 0.8785 0.088 Uiso 1 1 calc R . .
H30B H -0.0111 0.0748 0.8135 0.088 Uiso 1 1 calc R . .
H30C H 0.0042 0.1591 0.8499 0.088 Uiso 1 1 calc R . .
C20A C 0.7350(7) 0.2289(5) 0.6673(3) 0.0489(14) Uani 0.50 1 d PU B 2
H20C H 0.7763 0.2104 0.7123 0.059 Uiso 0.50 1 calc PR B 2
H20D H 0.8000 0.2445 0.6315 0.059 Uiso 0.50 1 calc PR B 2
C21A C 0.6426(5) 0.1678(3) 0.6360(3) 0.0499(10) Uani 0.50 1 d PU B 2
H21C H 0.6146 0.1820 0.5864 0.060 Uiso 0.50 1 calc PR B 2
H21D H 0.6807 0.1150 0.6350 0.060 Uiso 0.50 1 calc PR B 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Sc N2 2.1555(11) . ?
Sc N1 2.2232(12) . ?
Sc O2 2.2341(10) . ?
Sc C28 2.2391(14) . ?
Sc C24 2.2443(15) . ?
Si1 C24 1.8481(15) . ?
Si1 C30 1.8639(19) . ?
Si1 C27 1.867(2) . ?
Si1 C29 1.868(2) . ?
Si2 C28 1.8413(16) . ?
Si2 C26 1.870(2) . ?
Si2 C25 1.8779(18) . ?
Si2 C23 1.875(2) . ?
O1 C7 1.3585(17) . ?
O1 C8 1.441(2) . ?
O2 C22 1.459(2) . ?
O2 C19 1.4665(18) . ?
N1 C7 1.287(2) . ?
N1 C9 1.4945(18) . ?
N2 C4 1.3669(18) . ?
N2 C16 1.4381(17) . ?
C1 C6 1.362(3) . ?
C1 C2 1.392(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(2) . ?
C5 C6 1.409(2) . ?
C5 C7 1.452(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.525(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.400(3) . ?
C11 C16 1.402(2) . ?
C11 C17 1.497(3) . ?
C12 C13 1.392(2) . ?
C12 C16 1.400(2) . ?
C12 C18 1.499(3) . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20A 1.506(8) . ?
C19 C20 1.513(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 C21 1.502(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.482(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C21A 1.539(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20A C21A 1.546(9) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sc N1 80.27(4) . . ?
N2 Sc O2 95.59(4) . . ?
N1 Sc O2 173.56(4) . . ?
N2 Sc C28 119.28(5) . . ?
N1 Sc C28 96.17(5) . . ?
O2 Sc C28 90.15(5) . . ?
N2 Sc C24 126.59(5) . . ?
N1 Sc C24 87.17(5) . . ?
O2 Sc C24 91.44(5) . . ?
C28 Sc C24 113.56(6) . . ?
C24 Si1 C30 113.08(9) . . ?
C24 Si1 C27 112.95(9) . . ?
C30 Si1 C27 103.20(14) . . ?
C24 Si1 C29 110.87(9) . . ?
C30 Si1 C29 108.38(11) . . ?
C27 Si1 C29 107.94(17) . . ?
C28 Si2 C26 110.97(10) . . ?
C28 Si2 C25 113.23(9) . . ?
C26 Si2 C25 106.88(10) . . ?
C28 Si2 C23 111.50(8) . . ?
C26 Si2 C23 108.00(14) . . ?
C25 Si2 C23 105.94(10) . . ?
C7 O1 C8 105.77(12) . . ?
C22 O2 C19 108.95(12) . . ?
C22 O2 Sc 125.24(10) . . ?
C19 O2 Sc 125.42(9) . . ?
C7 N1 C9 107.16(12) . . ?
C7 N1 Sc 124.73(9) . . ?
C9 N1 Sc 125.29(10) . . ?
C4 N2 C16 114.97(11) . . ?
C4 N2 Sc 131.63(9) . . ?
C16 N2 Sc 113.31(8) . . ?
C6 C1 C2 118.57(15) . . ?
C6 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C3 C2 C1 121.08(16) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 122.00(16) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N2 C4 C5 122.24(13) . . ?
N2 C4 C3 121.93(13) . . ?
C5 C4 C3 115.83(13) . . ?
C6 C5 C4 120.03(15) . . ?
C6 C5 C7 117.80(14) . . ?
C4 C5 C7 122.03(13) . . ?
C1 C6 C5 122.18(17) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N1 C7 O1 115.95(13) . . ?
N1 C7 C5 128.47(13) . . ?
O1 C7 C5 115.52(13) . . ?
O1 C8 C9 103.99(13) . . ?
O1 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
O1 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
N1 C9 C10 110.83(14) . . ?
N1 C9 C8 101.25(14) . . ?
C10 C9 C8 112.33(17) . . ?
N1 C9 H9 110.7 . . ?
C10 C9 H9 110.7 . . ?
C8 C9 H9 110.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C16 118.23(18) . . ?
C15 C11 C17 121.01(17) . . ?
C16 C11 C17 120.74(15) . . ?
C13 C12 C16 119.13(17) . . ?
C13 C12 C18 120.30(17) . . ?
C16 C12 C18 120.55(14) . . ?
C14 C13 C12 120.81(19) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.96(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C11 121.16(19) . . ?
C14 C15 H15 119.4 . . ?
C11 C15 H15 119.4 . . ?
C11 C16 C12 120.66(14) . . ?
C11 C16 N2 118.85(14) . . ?
C12 C16 N2 120.48(13) . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20A 106.9(3) . . ?
O2 C19 C20 103.8(4) . . ?
C20A C19 C20 22.0(3) . . ?
O2 C19 H19A 111.0 . . ?
C20A C19 H19A 90.0 . . ?
C20 C19 H19A 111.0 . . ?
O2 C19 H19B 111.0 . . ?
C20A C19 H19B 126.8 . . ?
C20 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
O2 C19 H19C 110.3 . . ?
C20A C19 H19C 110.2 . . ?
C20 C19 H19C 129.8 . . ?
H19A C19 H19C 21.7 . . ?
H19B C19 H19C 90.1 . . ?
O2 C19 H19D 110.3 . . ?
C20A C19 H19D 110.6 . . ?
C20 C19 H19D 92.2 . . ?
H19A C19 H19D 125.1 . . ?
H19B C19 H19D 20.3 . . ?
H19C C19 H19D 108.6 . . ?
C21 C20 C19 104.3(5) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 102.6(5) . . ?
C22 C21 H21A 111.2 . . ?
C20 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
C20 C21 H21B 111.2 . . ?
H21A C21 H21B 109.2 . . ?
O2 C22 C21 107.1(3) . . ?
O2 C22 C21A 101.8(2) . . ?
C21 C22 C21A 29.2(2) . . ?
O2 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
C21A C22 H22A 86.3 . . ?
O2 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
C21A C22 H22B 136.2 . . ?
H22A C22 H22B 108.5 . . ?
O2 C22 H22C 111.4 . . ?
C21 C22 H22C 130.4 . . ?
C21A C22 H22C 111.1 . . ?
H22A C22 H22C 26.2 . . ?
H22B C22 H22C 84.3 . . ?
O2 C22 H22D 111.4 . . ?
C21 C22 H22D 83.4 . . ?
C21A C22 H22D 111.7 . . ?
H22A C22 H22D 129.2 . . ?
H22B C22 H22D 28.5 . . ?
H22C C22 H22D 109.2 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 Sc 127.17(8) . . ?
Si1 C24 H24A 105.5 . . ?
Sc C24 H24A 105.5 . . ?
Si1 C24 H24B 105.5 . . ?
Sc C24 H24B 105.5 . . ?
H24A C24 H24B 106.1 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 Sc 123.03(8) . . ?
Si2 C28 H28A 106.6 . . ?
Sc C28 H28A 106.6 . . ?
Si2 C28 H28B 106.6 . . ?
Sc C28 H28B 106.6 . . ?
H28A C28 H28B 106.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C20A C21A 98.6(4) . . ?
C19 C20A H20C 112.0 . . ?
C21A C20A H20C 112.0 . . ?
C19 C20A H20D 112.0 . . ?
C21A C20A H20D 112.0 . . ?
H20C C20A H20D 109.7 . . ?
C22 C21A C20A 101.4(4) . . ?
C22 C21A H21C 111.5 . . ?
C20A C21A H21C 111.5 . . ?
C22 C21A H21D 111.5 . . ?
C20A C21A H21D 111.5 . . ?
H21C C21A H21D 109.3 . . ?

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
N2 Sc O2 C22 -109.07(13) . . . . ?
N1 Sc O2 C22 -59.5(4) . . . . ?
C28 Sc O2 C22 131.49(13) . . . . ?
C24 Sc O2 C22 17.92(13) . . . . ?
N2 Sc O2 C19 78.88(11) . . . . ?
N1 Sc O2 C19 128.5(4) . . . . ?
C28 Sc O2 C19 -40.57(11) . . . . ?
C24 Sc O2 C19 -154.14(11) . . . . ?
N2 Sc N1 C7 33.47(12) . . . . ?
O2 Sc N1 C7 -16.8(5) . . . . ?
C28 Sc N1 C7 152.19(12) . . . . ?
C24 Sc N1 C7 -94.41(12) . . . . ?
N2 Sc N1 C9 -168.04(13) . . . . ?
O2 Sc N1 C9 141.7(4) . . . . ?
C28 Sc N1 C9 -49.32(13) . . . . ?
C24 Sc N1 C9 64.08(13) . . . . ?
N1 Sc N2 C4 -27.26(12) . . . . ?
O2 Sc N2 C4 147.77(12) . . . . ?
C28 Sc N2 C4 -118.92(12) . . . . ?
C24 Sc N2 C4 51.80(14) . . . . ?
N1 Sc N2 C16 156.54(10) . . . . ?
O2 Sc N2 C16 -28.43(10) . . . . ?
C28 Sc N2 C16 64.89(11) . . . . ?
C24 Sc N2 C16 -124.39(10) . . . . ?
C6 C1 C2 C3 2.5(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C16 N2 C4 C5 -171.80(13) . . . . ?
Sc N2 C4 C5 12.1(2) . . . . ?
C16 N2 C4 C3 8.7(2) . . . . ?
Sc N2 C4 C3 -167.49(11) . . . . ?
C2 C3 C4 N2 174.04(15) . . . . ?
C2 C3 C4 C5 -5.5(2) . . . . ?
N2 C4 C5 C6 -173.39(14) . . . . ?
C3 C4 C5 C6 6.2(2) . . . . ?
N2 C4 C5 C7 10.8(2) . . . . ?
C3 C4 C5 C7 -169.63(14) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
C4 C5 C6 C1 -2.7(2) . . . . ?
C7 C5 C6 C1 173.24(16) . . . . ?
C9 N1 C7 O1 -6.82(17) . . . . ?
Sc N1 C7 O1 154.93(10) . . . . ?
C9 N1 C7 C5 170.25(14) . . . . ?
Sc N1 C7 C5 -28.0(2) . . . . ?
C8 O1 C7 N1 -9.44(19) . . . . ?
C8 O1 C7 C5 173.10(14) . . . . ?
C6 C5 C7 N1 -177.32(15) . . . . ?
C4 C5 C7 N1 -1.4(2) . . . . ?
C6 C5 C7 O1 -0.2(2) . . . . ?
C4 C5 C7 O1 175.66(13) . . . . ?
C7 O1 C8 C9 20.7(2) . . . . ?
C7 N1 C9 C10 -100.47(17) . . . . ?
Sc N1 C9 C10 97.91(16) . . . . ?
C7 N1 C9 C8 18.87(17) . . . . ?
Sc N1 C9 C8 -142.75(12) . . . . ?
O1 C8 C9 N1 -23.62(19) . . . . ?
O1 C8 C9 C10 94.65(19) . . . . ?
C16 C12 C13 C14 -0.3(2) . . . . ?
C18 C12 C13 C14 178.15(16) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C11 -0.1(3) . . . . ?
C16 C11 C15 C14 1.7(2) . . . . ?
C17 C11 C15 C14 -176.90(18) . . . . ?
C15 C11 C16 C12 -2.6(2) . . . . ?
C17 C11 C16 C12 176.02(15) . . . . ?
C15 C11 C16 N2 177.23(13) . . . . ?
C17 C11 C16 N2 -4.2(2) . . . . ?
C13 C12 C16 C11 1.9(2) . . . . ?
C18 C12 C16 C11 -176.52(14) . . . . ?
C13 C12 C16 N2 -177.91(13) . . . . ?
C18 C12 C16 N2 3.6(2) . . . . ?
C4 N2 C16 C11 94.39(15) . . . . ?
Sc N2 C16 C11 -88.75(13) . . . . ?
C4 N2 C16 C12 -85.78(16) . . . . ?
Sc N2 C16 C12 91.08(13) . . . . ?
C22 O2 C19 C20A -8.4(3) . . . . ?
Sc O2 C19 C20A 164.8(2) . . . . ?
C22 O2 C19 C20 14.2(3) . . . . ?
Sc O2 C19 C20 -172.6(3) . . . . ?
O2 C19 C20 C21 -31.4(6) . . . . ?
C20A C19 C20 C21 69.7(15) . . . . ?
C19 C20 C21 C22 36.4(7) . . . . ?
C19 O2 C22 C21 8.6(3) . . . . ?
Sc O2 C22 C21 -164.5(3) . . . . ?
C19 O2 C22 C21A -21.0(3) . . . . ?
Sc O2 C22 C21A 165.8(2) . . . . ?
C20 C21 C22 O2 -27.9(6) . . . . ?
C20 C21 C22 C21A 55.6(6) . . . . ?
C30 Si1 C24 Sc -127.88(12) . . . . ?
C27 Si1 C24 Sc -11.14(18) . . . . ?
C29 Si1 C24 Sc 110.16(14) . . . . ?
N2 Sc C24 Si1 3.44(13) . . . . ?
N1 Sc C24 Si1 79.11(10) . . . . ?
O2 Sc C24 Si1 -94.60(10) . . . . ?
C28 Sc C24 Si1 174.61(9) . . . . ?
C26 Si2 C28 Sc -61.33(14) . . . . ?
C25 Si2 C28 Sc 178.48(9) . . . . ?
C23 Si2 C28 Sc 59.12(13) . . . . ?
N2 Sc C28 Si2 -171.90(7) . . . . ?
N1 Sc C28 Si2 105.82(9) . . . . ?
O2 Sc C28 Si2 -75.41(9) . . . . ?
C24 Sc C28 Si2 16.22(11) . . . . ?
O2 C19 C20A C21A 33.6(4) . . . . ?
C20 C19 C20A C21A -51.3(14) . . . . ?
O2 C22 C21A C20A 41.7(4) . . . . ?
C21 C22 C21A C20A -62.4(7) . . . . ?
C19 C20A C21A C22 -45.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.028
####################################################################### 
# 
# 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_Sc-iPrPh-Ph
_database_code_depnum_ccdc_archive 'CCDC 1892062'
loop_
_audit_author_name
_audit_author_address
'Yu PAN'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H59 N2 O2 Sc Si2'
_chemical_formula_weight         689.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   31.7233(9)
_cell_length_b                   10.2430(3)
_cell_length_c                   24.4803(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.1940(10)
_cell_angle_gamma                90
_cell_volume                     7952.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9127
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      26.09

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32257
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.903
_diffrn_reflns_theta_max         26.150
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7892
_reflns_number_gt                6250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+10.1315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7892
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc 0.39332(2) 0.24022(3) 0.34952(2) 0.01443(8) Uani 1 1 d . . . . .
Si1 Si 0.48688(2) 0.44328(5) 0.37577(2) 0.02242(12) Uani 1 1 d . . . . .
Si2 Si 0.40455(2) -0.01474(5) 0.24419(2) 0.02122(12) Uani 1 1 d . . . . .
O2 O 0.41950(4) 0.08438(12) 0.40561(5) 0.0206(3) Uani 1 1 d . . . . .
O1 O 0.35045(4) 0.60780(13) 0.27455(5) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.34877(4) 0.32845(14) 0.40403(6) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.36743(4) 0.40044(14) 0.29617(6) 0.0168(3) Uani 1 1 d . . . . .
C5 C 0.34187(5) 0.54984(17) 0.36732(7) 0.0169(4) Uani 1 1 d . . . . .
C17 C 0.29794(5) 0.15689(17) 0.42392(7) 0.0174(4) Uani 1 1 d . . . . .
C7 C 0.35441(5) 0.51296(18) 0.31303(7) 0.0178(4) Uani 1 1 d . . . . .
C4 C 0.33537(5) 0.45524(17) 0.40890(7) 0.0154(3) Uani 1 1 d . . . . .
C28 C 0.37317(5) 0.08092(17) 0.29233(7) 0.0191(4) Uani 1 1 d . . . . .
H28A H 0.3596 0.0151 0.3158 0.023 Uiso 1 1 calc R U . . .
H28B H 0.3502 0.1196 0.2697 0.023 Uiso 1 1 calc R U . . .
C3 C 0.31376(5) 0.50101(18) 0.45547(7) 0.0197(4) Uani 1 1 d . . . . .
H3 H 0.3046 0.4397 0.4818 0.024 Uiso 1 1 calc R U . . .
C25 C 0.27822(5) 0.17381(18) 0.36707(7) 0.0206(4) Uani 1 1 d . . . . .
H25 H 0.3009 0.2051 0.3426 0.025 Uiso 1 1 calc R U . . .
C21 C 0.34838(5) 0.22419(18) 0.49578(7) 0.0188(4) Uani 1 1 d . . . . .
C16 C 0.33150(5) 0.23705(17) 0.44220(7) 0.0160(3) Uani 1 1 d . . . . .
C18 C 0.28210(6) 0.06416(18) 0.45957(8) 0.0225(4) Uani 1 1 d . . . . .
H18 H 0.2592 0.0106 0.4479 0.027 Uiso 1 1 calc R U . . .
C24 C 0.45753(5) 0.32141(19) 0.33490(7) 0.0223(4) Uani 1 1 d . . . . .
H32A H 0.4764 0.2445 0.3332 0.027 Uiso 1 1 calc R U . . .
H32B H 0.4561 0.3575 0.2974 0.027 Uiso 1 1 calc R U . . .
C9 C 0.37203(6) 0.40923(18) 0.23592(7) 0.0216(4) Uani 1 1 d . . . . .
H9 H 0.4007 0.3779 0.2260 0.026 Uiso 1 1 calc R U . . .
C20 C 0.33194(6) 0.12737(19) 0.52942(7) 0.0236(4) Uani 1 1 d . . . . .
H20 H 0.3435 0.1155 0.5652 0.028 Uiso 1 1 calc R U . . .
C19 C 0.29905(6) 0.04856(19) 0.51151(8) 0.0254(4) Uani 1 1 d . . . . .
H19 H 0.2881 -0.0164 0.5350 0.030 Uiso 1 1 calc R U . . .
C1 C 0.31664(6) 0.72477(19) 0.42508(8) 0.0257(4) Uani 1 1 d . . . . .
H1 H 0.3127 0.8151 0.4320 0.031 Uiso 1 1 calc R U . . .
C2 C 0.30577(6) 0.63140(19) 0.46353(8) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.2925 0.6583 0.4961 0.029 Uiso 1 1 calc R U . . .
C10 C 0.33914(6) 0.33187(19) 0.20415(7) 0.0235(4) Uani 1 1 d . . . . .
C11 C 0.29968(6) 0.3046(2) 0.22457(8) 0.0288(4) Uani 1 1 d . . . . .
H11 H 0.2924 0.3356 0.2597 0.035 Uiso 1 1 calc R U . . .
C22 C 0.38278(6) 0.31423(19) 0.51855(7) 0.0231(4) Uani 1 1 d . . . . .
H22 H 0.3888 0.3816 0.4902 0.028 Uiso 1 1 calc R U . . .
C6 C 0.33325(5) 0.68294(18) 0.37687(8) 0.0214(4) Uani 1 1 d . . . . .
H6 H 0.3391 0.7451 0.3492 0.026 Uiso 1 1 calc R U . . .
C39 C 0.39595(6) -0.03010(19) 0.42304(8) 0.0263(4) Uani 1 1 d . . . . .
H39A H 0.3890 -0.0874 0.3916 0.032 Uiso 1 1 calc R U . . .
H39B H 0.3695 -0.0040 0.4408 0.032 Uiso 1 1 calc R U . . .
C36 C 0.46431(6) 0.0514(2) 0.40894(9) 0.0295(5) Uani 1 1 d . . . . .
H36A H 0.4800 0.1179 0.4306 0.035 Uiso 1 1 calc R U . . .
H36B H 0.4762 0.0478 0.3719 0.035 Uiso 1 1 calc R U . . .
C8 C 0.36905(7) 0.55691(19) 0.22545(8) 0.0291(4) Uani 1 1 d . . . . .
H8A H 0.3973 0.5950 0.2199 0.035 Uiso 1 1 calc R U . . .
H8B H 0.3510 0.5757 0.1930 0.035 Uiso 1 1 calc R U . . .
C23 C 0.36865(7) 0.3854(2) 0.57031(8) 0.0302(5) Uani 1 1 d . . . . .
H23A H 0.3914 0.4422 0.5838 0.045 Uiso 1 1 calc R U . . .
H23B H 0.3436 0.4382 0.5617 0.045 Uiso 1 1 calc R U . . .
H23C H 0.3619 0.3211 0.5985 0.045 Uiso 1 1 calc R U . . .
C31 C 0.43661(7) -0.1451(2) 0.27952(9) 0.0333(5) Uani 1 1 d . . . . .
H31A H 0.4527 -0.1935 0.2525 0.050 Uiso 1 1 calc R U . . .
H31B H 0.4560 -0.1047 0.3062 0.050 Uiso 1 1 calc R U . . .
H31C H 0.4178 -0.2052 0.2984 0.050 Uiso 1 1 calc R U . . .
C15 C 0.34867(7) 0.2893(2) 0.15195(8) 0.0336(5) Uani 1 1 d . . . . .
H15 H 0.3754 0.3092 0.1372 0.040 Uiso 1 1 calc R U . . .
C26 C 0.26077(7) 0.0472(2) 0.34265(8) 0.0330(5) Uani 1 1 d . . . . .
H26A H 0.2486 0.0647 0.3063 0.049 Uiso 1 1 calc R U . . .
H26B H 0.2836 -0.0167 0.3397 0.049 Uiso 1 1 calc R U . . .
H26C H 0.2389 0.0123 0.3663 0.049 Uiso 1 1 calc R U . . .
C32 C 0.42374(6) 0.2409(2) 0.53132(9) 0.0337(5) Uani 1 1 d . . . . .
H24A H 0.4449 0.3021 0.5458 0.051 Uiso 1 1 calc R U . . .
H24B H 0.4185 0.1729 0.5585 0.051 Uiso 1 1 calc R U . . .
H24C H 0.4341 0.2006 0.4978 0.051 Uiso 1 1 calc R U . . .
C29 C 0.37023(7) -0.0989(2) 0.19186(9) 0.0364(5) Uani 1 1 d . . . . .
H29A H 0.3879 -0.1488 0.1670 0.055 Uiso 1 1 calc R U . . .
H29B H 0.3509 -0.1583 0.2102 0.055 Uiso 1 1 calc R U . . .
H29C H 0.3540 -0.0337 0.1711 0.055 Uiso 1 1 calc R U . . .
C27 C 0.24381(6) 0.2786(2) 0.36706(9) 0.0335(5) Uani 1 1 d . . . . .
H27A H 0.2316 0.2876 0.3301 0.050 Uiso 1 1 calc R U . . .
H27B H 0.2217 0.2531 0.3923 0.050 Uiso 1 1 calc R U . . .
H27C H 0.2561 0.3621 0.3788 0.050 Uiso 1 1 calc R U . . .
C34 C 0.45116(7) 0.5578(2) 0.41224(10) 0.0390(5) Uani 1 1 d . . . . .
H34A H 0.4681 0.6207 0.4334 0.058 Uiso 1 1 calc R U . . .
H34B H 0.4334 0.6045 0.3855 0.058 Uiso 1 1 calc R U . . .
H34C H 0.4333 0.5081 0.4369 0.058 Uiso 1 1 calc R U . . .
C14 C 0.31964(8) 0.2181(2) 0.12122(9) 0.0445(6) Uani 1 1 d . . . . .
H14 H 0.3264 0.1899 0.0855 0.053 Uiso 1 1 calc R U . . .
C38 C 0.42521(7) -0.0984(2) 0.46317(9) 0.0361(5) Uani 1 1 d . . . . .
H38A H 0.4179 -0.1919 0.4668 0.043 Uiso 1 1 calc R U . . .
H38B H 0.4248 -0.0565 0.4996 0.043 Uiso 1 1 calc R U . . .
C35 C 0.52199(8) 0.3650(2) 0.42893(10) 0.0453(6) Uani 1 1 d . . . . .
H35A H 0.5370 0.4329 0.4498 0.068 Uiso 1 1 calc R U . . .
H35B H 0.5049 0.3130 0.4537 0.068 Uiso 1 1 calc R U . . .
H35C H 0.5424 0.3083 0.4111 0.068 Uiso 1 1 calc R U . . .
C12 C 0.27068(7) 0.2321(2) 0.19387(9) 0.0380(5) Uani 1 1 d . . . . .
H12 H 0.2438 0.2128 0.2083 0.046 Uiso 1 1 calc R U . . .
C33 C 0.52113(7) 0.5484(2) 0.33242(9) 0.0405(6) Uani 1 1 d . . . . .
H33A H 0.5362 0.6118 0.3556 0.061 Uiso 1 1 calc R U . . .
H33B H 0.5416 0.4935 0.3136 0.061 Uiso 1 1 calc R U . . .
H33C H 0.5036 0.5948 0.3054 0.061 Uiso 1 1 calc R U . . .
C30 C 0.44229(7) 0.0884(2) 0.20506(9) 0.0395(5) Uani 1 1 d . . . . .
H30A H 0.4581 0.0330 0.1801 0.059 Uiso 1 1 calc R U . . .
H30B H 0.4266 0.1543 0.1840 0.059 Uiso 1 1 calc R U . . .
H30C H 0.4619 0.1318 0.2306 0.059 Uiso 1 1 calc R U . . .
C37 C 0.46770(7) -0.0806(2) 0.43634(11) 0.0428(6) Uani 1 1 d . . . . .
H37A H 0.4909 -0.0817 0.4640 0.051 Uiso 1 1 calc R U . . .
H37B H 0.4726 -0.1503 0.4092 0.051 Uiso 1 1 calc R U . . .
C13 C 0.28085(8) 0.1883(2) 0.14247(10) 0.0439(6) Uani 1 1 d . . . . .
H13 H 0.2612 0.1376 0.1218 0.053 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
Sc N2 2.1619(14) . ?
Sc C28 2.2345(17) . ?
Sc C24 2.2359(18) . ?
Sc N1 2.2424(15) . ?
Sc O2 2.2529(12) . ?
Si1 C24 1.8405(19) . ?
Si1 C34 1.870(2) . ?
Si1 C33 1.875(2) . ?
Si1 C35 1.875(2) . ?
Si2 C28 1.8408(18) . ?
Si2 C29 1.874(2) . ?
Si2 C30 1.875(2) . ?
Si2 C31 1.879(2) . ?
O2 C39 1.459(2) . ?
O2 C36 1.462(2) . ?
O1 C7 1.357(2) . ?
O1 C8 1.447(2) . ?
N2 C4 1.372(2) . ?
N2 C16 1.439(2) . ?
N1 C7 1.295(2) . ?
N1 C9 1.488(2) . ?
C5 C6 1.411(2) . ?
C5 C4 1.423(2) . ?
C5 C7 1.446(2) . ?
C17 C18 1.391(2) . ?
C17 C16 1.410(2) . ?
C17 C25 1.524(2) . ?
C4 C3 1.422(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C3 C2 1.374(3) . ?
C3 H3 0.9500 . ?
C25 C26 1.527(3) . ?
C25 C27 1.531(3) . ?
C25 H25 1.0000 . ?
C21 C20 1.397(2) . ?
C21 C16 1.413(2) . ?
C21 C22 1.525(2) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C24 H32A 0.9900 . ?
C24 H32B 0.9900 . ?
C9 C10 1.513(3) . ?
C9 C8 1.537(3) . ?
C9 H9 1.0000 . ?
C20 C19 1.383(3) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C1 C6 1.371(3) . ?
C1 C2 1.390(3) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C10 C11 1.386(3) . ?
C10 C15 1.390(3) . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C22 C32 1.528(3) . ?
C22 C23 1.537(3) . ?
C22 H22 1.0000 . ?
C6 H6 0.9500 . ?
C39 C38 1.509(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C36 C37 1.513(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C15 C14 1.384(3) . ?
C15 H15 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 H24A 0.9800 . ?
C32 H24B 0.9800 . ?
C32 H24C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C14 C13 1.380(4) . ?
C14 H14 0.9500 . ?
C38 C37 1.523(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sc C28 120.66(6) . . ?
N2 Sc C24 123.55(6) . . ?
C28 Sc C24 114.90(7) . . ?
N2 Sc N1 79.48(5) . . ?
C28 Sc N1 94.19(6) . . ?
C24 Sc N1 87.62(6) . . ?
N2 Sc O2 99.05(5) . . ?
C28 Sc O2 87.79(6) . . ?
C24 Sc O2 92.04(6) . . ?
N1 Sc O2 177.95(5) . . ?
C24 Si1 C34 112.33(9) . . ?
C24 Si1 C33 111.99(9) . . ?
C34 Si1 C33 105.92(11) . . ?
C24 Si1 C35 111.95(10) . . ?
C34 Si1 C35 107.08(12) . . ?
C33 Si1 C35 107.19(11) . . ?
C28 Si2 C29 111.62(9) . . ?
C28 Si2 C30 112.75(9) . . ?
C29 Si2 C30 106.15(11) . . ?
C28 Si2 C31 112.24(9) . . ?
C29 Si2 C31 106.79(10) . . ?
C30 Si2 C31 106.88(10) . . ?
C39 O2 C36 107.53(14) . . ?
C39 O2 Sc 124.29(10) . . ?
C36 O2 Sc 122.91(11) . . ?
C7 O1 C8 106.56(14) . . ?
C4 N2 C16 115.88(13) . . ?
C4 N2 Sc 131.06(11) . . ?
C16 N2 Sc 113.04(10) . . ?
C7 N1 C9 107.49(14) . . ?
C7 N1 Sc 125.54(11) . . ?
C9 N1 Sc 125.40(11) . . ?
C6 C5 C4 120.52(16) . . ?
C6 C5 C7 117.57(16) . . ?
C4 C5 C7 121.76(16) . . ?
C18 C17 C16 118.60(16) . . ?
C18 C17 C25 120.26(16) . . ?
C16 C17 C25 121.10(15) . . ?
N1 C7 O1 116.20(15) . . ?
N1 C7 C5 128.42(16) . . ?
O1 C7 C5 115.32(15) . . ?
N2 C4 C3 122.48(16) . . ?
N2 C4 C5 122.17(15) . . ?
C3 C4 C5 115.36(16) . . ?
Si2 C28 Sc 129.67(9) . . ?
Si2 C28 H28A 104.9 . . ?
Sc C28 H28A 104.9 . . ?
Si2 C28 H28B 104.9 . . ?
Sc C28 H28B 104.9 . . ?
H28A C28 H28B 105.8 . . ?
C2 C3 C4 121.93(17) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C17 C25 C26 113.55(16) . . ?
C17 C25 C27 111.04(15) . . ?
C26 C25 C27 110.05(16) . . ?
C17 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C20 C21 C16 118.34(16) . . ?
C20 C21 C22 119.13(16) . . ?
C16 C21 C22 122.51(16) . . ?
C17 C16 C21 120.63(16) . . ?
C17 C16 N2 117.90(15) . . ?
C21 C16 N2 121.43(15) . . ?
C19 C18 C17 121.23(17) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
Si1 C24 Sc 128.14(9) . . ?
Si1 C24 H32A 105.3 . . ?
Sc C24 H32A 105.3 . . ?
Si1 C24 H32B 105.3 . . ?
Sc C24 H32B 105.3 . . ?
H32A C24 H32B 106.0 . . ?
N1 C9 C10 113.40(14) . . ?
N1 C9 C8 102.58(14) . . ?
C10 C9 C8 112.98(16) . . ?
N1 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
C8 C9 H9 109.2 . . ?
C19 C20 C21 121.05(17) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C18 C19 C20 120.11(17) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C6 C1 C2 118.22(17) . . ?
C6 C1 H1 120.9 . . ?
C2 C1 H1 120.9 . . ?
C3 C2 C1 121.48(17) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C11 C10 C15 118.95(19) . . ?
C11 C10 C9 122.59(16) . . ?
C15 C10 C9 118.44(18) . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C21 C22 C32 112.11(16) . . ?
C21 C22 C23 111.68(15) . . ?
C32 C22 C23 109.02(15) . . ?
C21 C22 H22 108.0 . . ?
C32 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C1 C6 C5 121.59(18) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O2 C39 C38 104.56(16) . . ?
O2 C39 H39A 110.8 . . ?
C38 C39 H39A 110.8 . . ?
O2 C39 H39B 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
O2 C36 C37 106.94(16) . . ?
O2 C36 H36A 110.3 . . ?
C37 C36 H36A 110.3 . . ?
O2 C36 H36B 110.3 . . ?
C37 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
O1 C8 C9 103.94(14) . . ?
O1 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
O1 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C15 C10 120.7(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C32 H24A 109.5 . . ?
C22 C32 H24B 109.5 . . ?
H24A C32 H24B 109.5 . . ?
C22 C32 H24C 109.5 . . ?
H24A C32 H24C 109.5 . . ?
H24B C32 H24C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C39 C38 C37 101.64(17) . . ?
C39 C38 H38A 111.4 . . ?
C37 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.3 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C37 C38 104.05(17) . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 109.0 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?

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
C9 N1 C7 O1 -3.1(2) . . . . ?
Sc N1 C7 O1 163.20(11) . . . . ?
C9 N1 C7 C5 174.18(17) . . . . ?
Sc N1 C7 C5 -19.5(3) . . . . ?
C8 O1 C7 N1 -8.9(2) . . . . ?
C8 O1 C7 C5 173.42(15) . . . . ?
C6 C5 C7 N1 173.14(17) . . . . ?
C4 C5 C7 N1 -11.3(3) . . . . ?
C6 C5 C7 O1 -9.6(2) . . . . ?
C4 C5 C7 O1 166.00(15) . . . . ?
C16 N2 C4 C3 13.9(2) . . . . ?
Sc N2 C4 C3 -164.30(12) . . . . ?
C16 N2 C4 C5 -165.54(15) . . . . ?
Sc N2 C4 C5 16.3(2) . . . . ?
C6 C5 C4 N2 -170.77(16) . . . . ?
C7 C5 C4 N2 13.8(2) . . . . ?
C6 C5 C4 C3 9.8(2) . . . . ?
C7 C5 C4 C3 -165.66(16) . . . . ?
C29 Si2 C28 Sc -162.79(11) . . . . ?
C30 Si2 C28 Sc -43.41(15) . . . . ?
C31 Si2 C28 Sc 77.36(14) . . . . ?
N2 C4 C3 C2 170.60(16) . . . . ?
C5 C4 C3 C2 -9.9(2) . . . . ?
C18 C17 C25 C26 -32.4(2) . . . . ?
C16 C17 C25 C26 149.67(16) . . . . ?
C18 C17 C25 C27 92.2(2) . . . . ?
C16 C17 C25 C27 -85.7(2) . . . . ?
C18 C17 C16 C21 -0.6(2) . . . . ?
C25 C17 C16 C21 177.33(16) . . . . ?
C18 C17 C16 N2 177.27(15) . . . . ?
C25 C17 C16 N2 -4.8(2) . . . . ?
C20 C21 C16 C17 2.1(2) . . . . ?
C22 C21 C16 C17 -176.07(15) . . . . ?
C20 C21 C16 N2 -175.70(15) . . . . ?
C22 C21 C16 N2 6.1(3) . . . . ?
C4 N2 C16 C17 100.21(18) . . . . ?
Sc N2 C16 C17 -81.27(15) . . . . ?
C4 N2 C16 C21 -81.9(2) . . . . ?
Sc N2 C16 C21 96.60(16) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C25 C17 C18 C19 -179.00(17) . . . . ?
C34 Si1 C24 Sc -28.24(16) . . . . ?
C33 Si1 C24 Sc -147.29(13) . . . . ?
C35 Si1 C24 Sc 92.28(15) . . . . ?
C7 N1 C9 C10 -109.32(17) . . . . ?
Sc N1 C9 C10 84.36(17) . . . . ?
C7 N1 C9 C8 12.85(19) . . . . ?
Sc N1 C9 C8 -153.47(12) . . . . ?
C16 C21 C20 C19 -2.0(3) . . . . ?
C22 C21 C20 C19 176.21(17) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C21 C20 C19 C18 0.4(3) . . . . ?
C4 C3 C2 C1 3.2(3) . . . . ?
C6 C1 C2 C3 4.1(3) . . . . ?
N1 C9 C10 C11 26.6(2) . . . . ?
C8 C9 C10 C11 -89.6(2) . . . . ?
N1 C9 C10 C15 -154.98(17) . . . . ?
C8 C9 C10 C15 88.8(2) . . . . ?
C15 C10 C11 C12 2.1(3) . . . . ?
C9 C10 C11 C12 -179.47(18) . . . . ?
C20 C21 C22 C32 66.2(2) . . . . ?
C16 C21 C22 C32 -115.63(19) . . . . ?
C20 C21 C22 C23 -56.5(2) . . . . ?
C16 C21 C22 C23 121.68(18) . . . . ?
C2 C1 C6 C5 -4.1(3) . . . . ?
C4 C5 C6 C1 -3.1(3) . . . . ?
C7 C5 C6 C1 172.55(17) . . . . ?
C36 O2 C39 C38 29.49(19) . . . . ?
Sc O2 C39 C38 -175.67(11) . . . . ?
C39 O2 C36 C37 -7.6(2) . . . . ?
Sc O2 C36 C37 -162.87(13) . . . . ?
C7 O1 C8 C9 16.19(19) . . . . ?
N1 C9 C8 O1 -17.36(19) . . . . ?
C10 C9 C8 O1 105.10(17) . . . . ?
C11 C10 C15 C14 -1.5(3) . . . . ?
C9 C10 C15 C14 179.99(19) . . . . ?
C10 C15 C14 C13 -0.3(3) . . . . ?
O2 C39 C38 C37 -39.0(2) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
O2 C36 C37 C38 -16.9(2) . . . . ?
C39 C38 C37 C36 33.8(2) . . . . ?
C15 C14 C13 C12 1.6(4) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.047

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Sc-iPrPh-iPr
_database_code_depnum_ccdc_archive 'CCDC 1892060'
loop_
_audit_author_name
_audit_author_address
'Yu PAN'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H61 N2 O2 Sc Si2'
_chemical_formula_weight         655.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.8715(4)
_cell_length_b                   17.0073(6)
_cell_length_c                   11.2197(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.8180(10)
_cell_angle_gamma                90
_cell_volume                     1939.03(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.282
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13895
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         26.056
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             7125
_reflns_number_gt                6965
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_max     0.893
_reflns_Friedel_fraction_full    0.891

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

_computing_data_collection       'Bruker D8 QUEST'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+0.2750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(4)
_chemical_absolute_configuration S
_refine_ls_number_reflns         7125
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc 0.34840(3) 0.48352(2) 0.66530(3) 0.01854(9) Uani 1 1 d . . . . .
Si2 Si 0.63290(6) 0.37980(3) 0.88209(5) 0.02500(13) Uani 1 1 d . . . . .
Si1 Si 0.10417(6) 0.54986(4) 0.80397(5) 0.02735(13) Uani 1 1 d . . . . .
O2 O 0.27316(14) 0.35862(8) 0.61383(13) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.27203(16) 0.53505(9) 0.47897(15) 0.0189(3) Uani 1 1 d . . . . .
N1 N 0.41903(17) 0.60724(10) 0.71952(16) 0.0239(4) Uani 1 1 d . . . . .
O1 O 0.40436(18) 0.73902(9) 0.71601(16) 0.0370(4) Uani 1 1 d . . . . .
C5 C 0.2902(2) 0.67674(12) 0.5205(2) 0.0250(4) Uani 1 1 d . . . . .
C16 C 0.24700(18) 0.47746(11) 0.37877(16) 0.0195(3) Uani 1 1 d . . . . .
C4 C 0.24931(19) 0.61125(11) 0.43636(19) 0.0209(4) Uani 1 1 d . . . . .
C24 C 0.2512(2) 0.49299(12) 0.81116(18) 0.0258(4) Uani 1 1 d . . . . .
H25A H 0.2314 0.4381 0.8277 0.031 Uiso 1 1 calc R U . . .
H25B H 0.3215 0.5109 0.8900 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1821(2) 0.62937(12) 0.3053(2) 0.0263(4) Uani 1 1 d . . . . .
H3 H 0.1585 0.5877 0.2450 0.032 Uiso 1 1 calc R U . . .
C28 C 0.55198(19) 0.43255(12) 0.73056(18) 0.0230(4) Uani 1 1 d . . . . .
H29A H 0.5535 0.3961 0.6623 0.028 Uiso 1 1 calc R U . . .
H29B H 0.6113 0.4766 0.7301 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1080(2) 0.38013(13) 0.2391(2) 0.0312(5) Uani 1 1 d . . . . .
H17 H 0.0289 0.3504 0.2104 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3441(2) 0.46368(11) 0.32464(18) 0.0231(4) Uani 1 1 d . . . . .
C9 C 0.5069(2) 0.63381(13) 0.8496(2) 0.0310(5) Uani 1 1 d . . . . .
H9 H 0.4802 0.6065 0.9155 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2545(3) 0.75377(13) 0.4734(2) 0.0358(5) Uani 1 1 d . . . . .
H6 H 0.2791 0.7967 0.5312 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2018(3) 0.36756(13) 0.1838(2) 0.0344(5) Uani 1 1 d . . . . .
H16 H 0.1856 0.3305 0.1166 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3186(2) 0.40869(13) 0.2261(2) 0.0304(5) Uani 1 1 d . . . . .
H15 H 0.3825 0.3996 0.1879 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1269(2) 0.43529(11) 0.33573(18) 0.0233(4) Uani 1 1 d . . . . .
C7 C 0.3711(2) 0.66966(12) 0.6528(2) 0.0254(4) Uani 1 1 d . . . . .
C33 C 0.3271(2) 0.30298(12) 0.5454(2) 0.0291(5) Uani 1 1 d . . . . .
H33A H 0.4155 0.2847 0.6005 0.035 Uiso 1 1 calc R U . . .
H33B H 0.3337 0.3275 0.4679 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1502(2) 0.70521(13) 0.2630(2) 0.0344(5) Uani 1 1 d . . . . .
H2 H 0.1032 0.7145 0.1750 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4735(2) 0.50856(13) 0.3667(2) 0.0298(5) Uani 1 1 d . . . . .
H19 H 0.4786 0.5411 0.4425 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5809(3) 0.41501(15) 1.0164(2) 0.0368(5) Uani 1 1 d . . . . .
H31A H 0.6274 0.3847 1.0936 0.055 Uiso 1 1 calc R U . . .
H31B H 0.6026 0.4709 1.0324 0.055 Uiso 1 1 calc R U . . .
H31C H 0.4858 0.4078 0.9930 0.055 Uiso 1 1 calc R U . . .
C36 C 0.1997(3) 0.31463(13) 0.6774(2) 0.0358(5) Uani 1 1 d . . . . .
H36A H 0.1124 0.3390 0.6606 0.043 Uiso 1 1 calc R U . . .
H36B H 0.2479 0.3139 0.7707 0.043 Uiso 1 1 calc R U . . .
C22 C 0.0194(2) 0.45077(13) 0.3901(2) 0.0300(5) Uani 1 1 d . . . . .
H22 H 0.0632 0.4667 0.4812 0.036 Uiso 1 1 calc R U . . .
C1 C 0.1855(3) 0.76843(13) 0.3469(2) 0.0407(6) Uani 1 1 d . . . . .
H1 H 0.1624 0.8206 0.3173 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4732(3) 0.72081(15) 0.8482(2) 0.0418(6) Uani 1 1 d . . . . .
H8A H 0.4166 0.7306 0.8990 0.050 Uiso 1 1 calc R U . . .
H8B H 0.5541 0.7529 0.8833 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1841(3) 0.23152(14) 0.6241(3) 0.0457(6) Uani 1 1 d . . . . .
H35A H 0.0910 0.2145 0.5962 0.055 Uiso 1 1 calc R U . . .
H35B H 0.2387 0.1941 0.6890 0.055 Uiso 1 1 calc R U . . .
C34 C 0.2304(3) 0.23602(14) 0.5112(2) 0.0398(6) Uani 1 1 d . . . . .
H34A H 0.2734 0.1864 0.5013 0.048 Uiso 1 1 calc R U . . .
H34B H 0.1561 0.2471 0.4311 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5931(3) 0.27200(13) 0.8602(2) 0.0361(5) Uani 1 1 d . . . . .
H30A H 0.6364 0.2444 0.9410 0.054 Uiso 1 1 calc R U . . .
H30B H 0.4977 0.2647 0.8331 0.054 Uiso 1 1 calc R U . . .
H30C H 0.6245 0.2507 0.7950 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8172(2) 0.3881(2) 0.9449(2) 0.0480(6) Uani 1 1 d . . . . .
H32A H 0.8534 0.3589 1.0251 0.072 Uiso 1 1 calc R U . . .
H32B H 0.8518 0.3662 0.8823 0.072 Uiso 1 1 calc R U . . .
H32C H 0.8425 0.4435 0.9599 0.072 Uiso 1 1 calc R U . . .
C29 C 0.0935(3) 0.56394(17) 0.9657(2) 0.0433(6) Uani 1 1 d . . . . .
H28A H 0.0144 0.5943 0.9578 0.065 Uiso 1 1 calc R U . . .
H28B H 0.0891 0.5125 1.0034 0.065 Uiso 1 1 calc R U . . .
H28C H 0.1716 0.5924 1.0206 0.065 Uiso 1 1 calc R U . . .
C25 C -0.0671(2) 0.37978(16) 0.3873(3) 0.0426(6) Uani 1 1 d . . . . .
H24A H -0.1336 0.3943 0.4237 0.064 Uiso 1 1 calc R U . . .
H24B H -0.1108 0.3624 0.2990 0.064 Uiso 1 1 calc R U . . .
H24C H -0.0126 0.3370 0.4375 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5920(2) 0.45319(16) 0.4064(2) 0.0404(6) Uani 1 1 d . . . . .
H21A H 0.6733 0.4841 0.4328 0.061 Uiso 1 1 calc R U . . .
H21B H 0.5906 0.4204 0.4777 0.061 Uiso 1 1 calc R U . . .
H21C H 0.5880 0.4196 0.3342 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6990(3) 0.65295(16) 0.7748(3) 0.0441(6) Uani 1 1 d . . . . .
H11A H 0.7925 0.6410 0.7956 0.066 Uiso 1 1 calc R U . . .
H11B H 0.6481 0.6306 0.6913 0.066 Uiso 1 1 calc R U . . .
H11C H 0.6866 0.7101 0.7725 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4794(3) 0.56448(15) 0.2614(3) 0.0469(6) Uani 1 1 d . . . . .
H20A H 0.5635 0.5926 0.2907 0.070 Uiso 1 1 calc R U . . .
H20B H 0.4714 0.5341 0.1848 0.070 Uiso 1 1 calc R U . . .
H20C H 0.4069 0.6024 0.2415 0.070 Uiso 1 1 calc R U . . .
C10 C 0.6523(2) 0.61751(14) 0.8758(2) 0.0346(5) Uani 1 1 d . . . . .
H10 H 0.6634 0.5592 0.8739 0.042 Uiso 1 1 calc R U . . .
C27 C -0.0497(3) 0.4994(2) 0.7012(3) 0.0622(9) Uani 1 1 d . . . . .
H27A H -0.1263 0.5306 0.6989 0.093 Uiso 1 1 calc R U . . .
H27B H -0.0488 0.4938 0.6146 0.093 Uiso 1 1 calc R U . . .
H27C H -0.0547 0.4472 0.7364 0.093 Uiso 1 1 calc R U . . .
C26 C 0.1018(3) 0.65082(18) 0.7375(3) 0.0572(8) Uani 1 1 d . . . . .
H26A H 0.0220 0.6784 0.7358 0.086 Uiso 1 1 calc R U . . .
H26B H 0.1795 0.6800 0.7912 0.086 Uiso 1 1 calc R U . . .
H26C H 0.1027 0.6471 0.6507 0.086 Uiso 1 1 calc R U . . .
C23 C -0.0697(3) 0.51825(16) 0.3210(3) 0.0504(7) Uani 1 1 d . . . . .
H23A H -0.1378 0.5267 0.3582 0.076 Uiso 1 1 calc R U . . .
H23B H -0.0173 0.5662 0.3300 0.076 Uiso 1 1 calc R U . . .
H23C H -0.1115 0.5052 0.2304 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7355(3) 0.64610(17) 1.0112(3) 0.0493(7) Uani 1 1 d . . . . .
H12A H 0.7025 0.6221 1.0733 0.074 Uiso 1 1 calc R U . . .
H12B H 0.8276 0.6309 1.0309 0.074 Uiso 1 1 calc R U . . .
H12C H 0.7293 0.7035 1.0153 0.074 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
Sc N2 2.1434(16) . ?
Sc C28 2.244(2) . ?
Sc C24 2.2473(19) . ?
Sc N1 2.2484(17) . ?
Sc O2 2.2757(14) . ?
Si2 C28 1.846(2) . ?
Si2 C32 1.878(3) . ?
Si2 C30 1.880(2) . ?
Si2 C31 1.885(2) . ?
Si1 C24 1.845(2) . ?
Si1 C26 1.869(3) . ?
Si1 C27 1.869(3) . ?
Si1 C29 1.875(2) . ?
O2 C36 1.453(3) . ?
O2 C33 1.466(2) . ?
N2 C4 1.373(2) . ?
N2 C16 1.442(2) . ?
N1 C7 1.297(3) . ?
N1 C9 1.502(3) . ?
O1 C7 1.357(2) . ?
O1 C8 1.438(3) . ?
C5 C6 1.414(3) . ?
C5 C4 1.425(3) . ?
C5 C7 1.437(3) . ?
C16 C14 1.412(3) . ?
C16 C18 1.416(3) . ?
C4 C3 1.424(3) . ?
C24 H25A 0.9900 . ?
C24 H25B 0.9900 . ?
C3 C2 1.376(3) . ?
C3 H3 0.9500 . ?
C28 H29A 0.9900 . ?
C28 H29B 0.9900 . ?
C17 C13 1.386(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C14 C15 1.399(3) . ?
C14 C19 1.521(3) . ?
C9 C8 1.523(3) . ?
C9 C10 1.526(3) . ?
C9 H9 1.0000 . ?
C6 C1 1.372(4) . ?
C6 H6 0.9500 . ?
C13 C15 1.377(3) . ?
C13 H16 0.9500 . ?
C15 H15 0.9500 . ?
C18 C22 1.522(3) . ?
C33 C34 1.504(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C2 C1 1.390(4) . ?
C2 H2 0.9500 . ?
C19 C21 1.529(3) . ?
C19 C20 1.535(3) . ?
C19 H19 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 C35 1.521(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C22 C25 1.524(3) . ?
C22 C23 1.524(3) . ?
C22 H22 1.0000 . ?
C1 H1 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C35 C34 1.523(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H28A 0.9800 . ?
C29 H28B 0.9800 . ?
C29 H28C 0.9800 . ?
C25 H24A 0.9800 . ?
C25 H24B 0.9800 . ?
C25 H24C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 C10 1.521(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 C12 1.544(3) . ?
C10 H10 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N2 Sc C28 118.13(7) . . ?
N2 Sc C24 124.16(7) . . ?
C28 Sc C24 117.04(7) . . ?
N2 Sc N1 81.83(6) . . ?
C28 Sc N1 94.06(7) . . ?
C24 Sc N1 86.54(7) . . ?
N2 Sc O2 98.89(6) . . ?
C28 Sc O2 86.91(6) . . ?
C24 Sc O2 91.84(7) . . ?
N1 Sc O2 178.35(6) . . ?
C28 Si2 C32 113.87(11) . . ?
C28 Si2 C30 109.96(10) . . ?
C32 Si2 C30 106.71(13) . . ?
C28 Si2 C31 113.70(10) . . ?
C32 Si2 C31 105.02(12) . . ?
C30 Si2 C31 107.09(11) . . ?
C24 Si1 C26 112.83(11) . . ?
C24 Si1 C27 110.95(12) . . ?
C26 Si1 C27 107.08(17) . . ?
C24 Si1 C29 112.03(11) . . ?
C26 Si1 C29 105.79(15) . . ?
C27 Si1 C29 107.82(13) . . ?
C36 O2 C33 108.47(16) . . ?
C36 O2 Sc 124.52(12) . . ?
C33 O2 Sc 124.11(12) . . ?
C4 N2 C16 114.14(15) . . ?
C4 N2 Sc 133.23(13) . . ?
C16 N2 Sc 112.52(11) . . ?
C7 N1 C9 107.50(17) . . ?
C7 N1 Sc 125.57(14) . . ?
C9 N1 Sc 125.64(13) . . ?
C7 O1 C8 107.21(18) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 C7 116.7(2) . . ?
C4 C5 C7 123.45(18) . . ?
C14 C16 C18 120.60(17) . . ?
C14 C16 N2 119.03(16) . . ?
C18 C16 N2 120.37(17) . . ?
N2 C4 C3 121.78(17) . . ?
N2 C4 C5 122.14(18) . . ?
C3 C4 C5 116.08(18) . . ?
Si1 C24 Sc 129.05(10) . . ?
Si1 C24 H25A 105.0 . . ?
Sc C24 H25A 105.0 . . ?
Si1 C24 H25B 105.0 . . ?
Sc C24 H25B 105.0 . . ?
H25A C24 H25B 105.9 . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
Si2 C28 Sc 125.48(10) . . ?
Si2 C28 H29A 106.0 . . ?
Sc C28 H29A 106.0 . . ?
Si2 C28 H29B 106.0 . . ?
Sc C28 H29B 106.0 . . ?
H29A C28 H29B 106.3 . . ?
C13 C17 C18 121.6(2) . . ?
C13 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C15 C14 C16 118.83(19) . . ?
C15 C14 C19 118.85(19) . . ?
C16 C14 C19 122.28(17) . . ?
N1 C9 C8 102.39(18) . . ?
N1 C9 C10 113.00(17) . . ?
C8 C9 C10 114.0(2) . . ?
N1 C9 H9 109.1 . . ?
C8 C9 H9 109.1 . . ?
C10 C9 H9 109.1 . . ?
C1 C6 C5 122.1(2) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C15 C13 C17 120.13(19) . . ?
C15 C13 H16 119.9 . . ?
C17 C13 H16 119.9 . . ?
C13 C15 C14 120.8(2) . . ?
C13 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C18 C16 118.03(19) . . ?
C17 C18 C22 120.45(19) . . ?
C16 C18 C22 121.51(17) . . ?
N1 C7 O1 115.62(19) . . ?
N1 C7 C5 129.62(18) . . ?
O1 C7 C5 114.74(18) . . ?
O2 C33 C34 104.43(19) . . ?
O2 C33 H33A 110.9 . . ?
C34 C33 H33A 110.9 . . ?
O2 C33 H33B 110.9 . . ?
C34 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C14 C19 C21 111.84(19) . . ?
C14 C19 C20 111.02(19) . . ?
C21 C19 C20 110.20(19) . . ?
C14 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C36 C35 106.83(19) . . ?
O2 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
O2 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C18 C22 C25 114.28(19) . . ?
C18 C22 C23 111.50(19) . . ?
C25 C22 C23 108.08(19) . . ?
C18 C22 H22 107.6 . . ?
C25 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
O1 C8 C9 104.77(17) . . ?
O1 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
O1 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C36 C35 C34 104.87(19) . . ?
C36 C35 H35A 110.8 . . ?
C34 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
C34 C35 H35B 110.8 . . ?
H35A C35 H35B 108.8 . . ?
C33 C34 C35 103.50(19) . . ?
C33 C34 H34A 111.1 . . ?
C35 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
C35 C34 H34B 111.1 . . ?
H34A C34 H34B 109.0 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C29 H28A 109.5 . . ?
Si1 C29 H28B 109.5 . . ?
H28A C29 H28B 109.5 . . ?
Si1 C29 H28C 109.5 . . ?
H28A C29 H28C 109.5 . . ?
H28B C29 H28C 109.5 . . ?
C22 C25 H24A 109.5 . . ?
C22 C25 H24B 109.5 . . ?
H24A C25 H24B 109.5 . . ?
C22 C25 H24C 109.5 . . ?
H24A C25 H24C 109.5 . . ?
H24B C25 H24C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C10 C9 112.4(2) . . ?
C11 C10 C12 112.0(2) . . ?
C9 C10 C12 109.7(2) . . ?
C11 C10 H10 107.5 . . ?
C9 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C4 N2 C16 C14 81.2(2) . . . . ?
Sc N2 C16 C14 -95.41(17) . . . . ?
C4 N2 C16 C18 -99.0(2) . . . . ?
Sc N2 C16 C18 84.42(18) . . . . ?
C16 N2 C4 C3 12.0(3) . . . . ?
Sc N2 C4 C3 -172.28(14) . . . . ?
C16 N2 C4 C5 -168.64(17) . . . . ?
Sc N2 C4 C5 7.1(3) . . . . ?
C6 C5 C4 N2 -174.6(2) . . . . ?
C7 C5 C4 N2 7.5(3) . . . . ?
C6 C5 C4 C3 4.8(3) . . . . ?
C7 C5 C4 C3 -173.12(19) . . . . ?
C26 Si1 C24 Sc -42.7(2) . . . . ?
C27 Si1 C24 Sc 77.44(18) . . . . ?
C29 Si1 C24 Sc -162.00(14) . . . . ?
N2 C4 C3 C2 175.0(2) . . . . ?
C5 C4 C3 C2 -4.3(3) . . . . ?
C32 Si2 C28 Sc -151.69(13) . . . . ?
C30 Si2 C28 Sc 88.62(14) . . . . ?
C31 Si2 C28 Sc -31.44(16) . . . . ?
C18 C16 C14 C15 1.2(3) . . . . ?
N2 C16 C14 C15 -178.98(17) . . . . ?
C18 C16 C14 C19 179.05(18) . . . . ?
N2 C16 C14 C19 -1.1(3) . . . . ?
C7 N1 C9 C8 11.9(2) . . . . ?
Sc N1 C9 C8 -155.70(15) . . . . ?
C7 N1 C9 C10 -111.3(2) . . . . ?
Sc N1 C9 C10 81.2(2) . . . . ?
C4 C5 C6 C1 -2.7(4) . . . . ?
C7 C5 C6 C1 175.3(2) . . . . ?
C18 C17 C13 C15 1.6(3) . . . . ?
C17 C13 C15 C14 -0.2(3) . . . . ?
C16 C14 C15 C13 -1.1(3) . . . . ?
C19 C14 C15 C13 -179.1(2) . . . . ?
C13 C17 C18 C16 -1.5(3) . . . . ?
C13 C17 C18 C22 176.9(2) . . . . ?
C14 C16 C18 C17 0.1(3) . . . . ?
N2 C16 C18 C17 -179.74(17) . . . . ?
C14 C16 C18 C22 -178.28(17) . . . . ?
N2 C16 C18 C22 1.9(3) . . . . ?
C9 N1 C7 O1 -3.6(2) . . . . ?
Sc N1 C7 O1 163.99(14) . . . . ?
C9 N1 C7 C5 174.7(2) . . . . ?
Sc N1 C7 C5 -17.7(3) . . . . ?
C8 O1 C7 N1 -7.1(3) . . . . ?
C8 O1 C7 C5 174.36(19) . . . . ?
C6 C5 C7 N1 -179.0(2) . . . . ?
C4 C5 C7 N1 -1.0(3) . . . . ?
C6 C5 C7 O1 -0.6(3) . . . . ?
C4 C5 C7 O1 177.30(19) . . . . ?
C36 O2 C33 C34 29.5(2) . . . . ?
Sc O2 C33 C34 -169.09(13) . . . . ?
C4 C3 C2 C1 1.7(4) . . . . ?
C15 C14 C19 C21 -56.3(2) . . . . ?
C16 C14 C19 C21 125.8(2) . . . . ?
C15 C14 C19 C20 67.2(2) . . . . ?
C16 C14 C19 C20 -110.6(2) . . . . ?
C33 O2 C36 C35 -12.0(2) . . . . ?
Sc O2 C36 C35 -173.27(15) . . . . ?
C17 C18 C22 C25 30.5(3) . . . . ?
C16 C18 C22 C25 -151.2(2) . . . . ?
C17 C18 C22 C23 -92.5(2) . . . . ?
C16 C18 C22 C23 85.9(2) . . . . ?
C5 C6 C1 C2 -0.1(4) . . . . ?
C3 C2 C1 C6 0.6(4) . . . . ?
C7 O1 C8 C9 14.1(2) . . . . ?
N1 C9 C8 O1 -15.4(2) . . . . ?
C10 C9 C8 O1 107.0(2) . . . . ?
O2 C36 C35 C34 -10.1(3) . . . . ?
O2 C33 C34 C35 -34.7(2) . . . . ?
C36 C35 C34 C33 27.4(3) . . . . ?
N1 C9 C10 C11 55.0(3) . . . . ?
C8 C9 C10 C11 -61.4(3) . . . . ?
N1 C9 C10 C12 -179.72(19) . . . . ?
C8 C9 C10 C12 63.9(3) . . . . ?

_refine_diff_density_max         0.170
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.029

####################################################################### 
# 
# 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_Sc-MePh-Ph
_database_code_depnum_ccdc_archive 'CCDC 1892061'
loop_
_audit_author_name
_audit_author_address
'Yu PAN'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H51 N2 O2 Sc Si2'
_chemical_formula_weight         632.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   17.7574(11)
_cell_length_b                   16.5643(10)
_cell_length_c                   12.3893(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.242(2)
_cell_angle_gamma                90
_cell_volume                     3644.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.298
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25945
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         26.148
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7172
_reflns_number_gt                4597
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker D8 QUEST'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1782P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7172
_refine_ls_number_parameters     379
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2890
_refine_ls_wR_factor_gt          0.2398
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Sc Sc 0.22896(5) 0.52091(4) 0.30441(6) 0.0229(3) Uani 1 1 d . U . . .
Si2 Si 0.15895(8) 0.42253(7) 0.54624(9) 0.0299(4) Uani 1 1 d . U . . .
Si1 Si 0.11993(9) 0.70520(7) 0.25696(10) 0.0361(4) Uani 1 1 d . U . . .
O2 O 0.1471(2) 0.44938(17) 0.2060(2) 0.0345(8) Uani 1 1 d . U . . .
O1 O 0.3876(2) 0.7125(2) 0.3922(2) 0.0463(10) Uani 1 1 d . U . . .
N1 N 0.3115(2) 0.6039(2) 0.3815(2) 0.0266(8) Uani 1 1 d . U . . .
N2 N 0.3180(2) 0.51949(19) 0.1846(3) 0.0281(9) Uani 1 1 d . U . . .
C7 C 0.3610(3) 0.6487(3) 0.3339(3) 0.0295(10) Uani 1 1 d . U . . .
C3 C 0.4206(3) 0.5634(2) 0.0665(3) 0.0281(10) Uani 1 1 d . U . . .
H3 H 0.4117 0.5188 0.0200 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1395(3) 0.6127(2) 0.3348(3) 0.0304(10) Uani 1 1 d . U . . .
H24A H 0.0916 0.5822 0.3351 0.036 Uiso 1 1 calc R U . . .
H24B H 0.1477 0.6310 0.4100 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3954(3) 0.6379(2) 0.2293(3) 0.0259(10) Uani 1 1 d . U . . .
C4 C 0.3759(3) 0.5715(2) 0.1613(3) 0.0253(9) Uani 1 1 d . U . . .
C28 C 0.2286(3) 0.4302(2) 0.4365(3) 0.0264(9) Uani 1 1 d . U . . .
H28A H 0.2285 0.3768 0.4005 0.032 Uiso 1 1 calc R U . . .
H28B H 0.2783 0.4352 0.4726 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4758(3) 0.6174(3) 0.0401(3) 0.0340(11) Uani 1 1 d . U . . .
H2 H 0.5035 0.6096 -0.0245 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3151(3) 0.4481(2) 0.1180(3) 0.0311(11) Uani 1 1 d . U . . .
C6 C 0.4514(3) 0.6930(3) 0.1986(3) 0.0343(11) Uani 1 1 d . U . . .
H6 H 0.4610 0.7383 0.2437 0.041 Uiso 1 1 calc R U . . .
C1 C 0.4927(3) 0.6839(3) 0.1057(4) 0.0381(12) Uani 1 1 d . U . . .
H1 H 0.5312 0.7212 0.0869 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1471(3) 0.3612(3) 0.1933(4) 0.0381(12) Uani 1 1 d . U . . .
H35A H 0.1312 0.3348 0.2611 0.046 Uiso 1 1 calc R U . . .
H35B H 0.1981 0.3418 0.1745 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3060(3) 0.6332(3) 0.4943(3) 0.0361(12) Uani 1 1 d . U . . .
H9 H 0.2520 0.6349 0.5167 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3519(3) 0.3783(3) 0.1561(4) 0.0407(13) Uani 1 1 d . U . . .
C30 C 0.1388(3) 0.5208(3) 0.6176(4) 0.0445(14) Uani 1 1 d . U . . .
H30A H 0.1015 0.5117 0.6744 0.067 Uiso 1 1 calc R U . . .
H30B H 0.1854 0.5416 0.6499 0.067 Uiso 1 1 calc R U . . .
H30C H 0.1191 0.5602 0.5656 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2758(3) 0.4484(3) 0.0201(3) 0.0428(13) Uani 1 1 d . U . . .
C8 C 0.3366(3) 0.7191(3) 0.4841(4) 0.0483(15) Uani 1 1 d . U . . .
H8A H 0.2956 0.7582 0.4694 0.058 Uiso 1 1 calc R U . . .
H8B H 0.3639 0.7357 0.5503 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2389(4) 0.5228(3) -0.0204(4) 0.0494(15) Uani 1 1 d . U . . .
H23A H 0.2143 0.5116 -0.0897 0.074 Uiso 1 1 calc R U . . .
H23B H 0.2012 0.5409 0.0318 0.074 Uiso 1 1 calc R U . . .
H23C H 0.2769 0.5651 -0.0301 0.074 Uiso 1 1 calc R U . . .
C10 C 0.3510(3) 0.5808(4) 0.5729(3) 0.0447(13) Uani 1 1 d . U . . .
C29 C 0.0676(3) 0.3852(3) 0.4897(4) 0.0499(14) Uani 1 1 d . U . . .
H29A H 0.0305 0.3810 0.5477 0.075 Uiso 1 1 calc R U . . .
H29B H 0.0494 0.4230 0.4347 0.075 Uiso 1 1 calc R U . . .
H29C H 0.0752 0.3319 0.4570 0.075 Uiso 1 1 calc R U . . .
C32 C 0.0753(4) 0.4783(3) 0.1623(4) 0.0481(14) Uani 1 1 d . U . . .
H32A H 0.0799 0.5344 0.1357 0.058 Uiso 1 1 calc R U . . .
H32B H 0.0353 0.4761 0.2177 0.058 Uiso 1 1 calc R U . . .
C31 C 0.1909(4) 0.3514(3) 0.6553(4) 0.0497(15) Uani 1 1 d . U . . .
H31A H 0.1527 0.3488 0.7119 0.075 Uiso 1 1 calc R U . . .
H31B H 0.1983 0.2974 0.6246 0.075 Uiso 1 1 calc R U . . .
H31C H 0.2385 0.3707 0.6862 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3970(3) 0.5189(4) 0.5418(4) 0.0497(14) Uani 1 1 d . U . . .
H15 H 0.4033 0.5081 0.4671 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3968(3) 0.3783(3) 0.2584(5) 0.0572(17) Uani 1 1 d . U . . .
H22A H 0.4177 0.3243 0.2707 0.086 Uiso 1 1 calc R U . . .
H22B H 0.4379 0.4175 0.2526 0.086 Uiso 1 1 calc R U . . .
H22C H 0.3641 0.3930 0.3188 0.086 Uiso 1 1 calc R U . . .
C27 C 0.1231(4) 0.7974(3) 0.3436(5) 0.0605(17) Uani 1 1 d . U . . .
H27A H 0.1124 0.8452 0.2994 0.091 Uiso 1 1 calc R U . . .
H27B H 0.0853 0.7929 0.4007 0.091 Uiso 1 1 calc R U . . .
H27C H 0.1732 0.8026 0.3762 0.091 Uiso 1 1 calc R U . . .
C20 C 0.3464(4) 0.3072(3) 0.0935(6) 0.0608(18) Uani 1 1 d . U . . .
H20 H 0.3701 0.2590 0.1177 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2721(4) 0.3769(4) -0.0403(4) 0.0582(17) Uani 1 1 d . U . . .
H18 H 0.2457 0.3763 -0.1071 0.070 Uiso 1 1 calc R U . . .
C33 C 0.0586(4) 0.4205(3) 0.0705(5) 0.0592(16) Uani 1 1 d . U . . .
H33A H 0.0036 0.4149 0.0595 0.071 Uiso 1 1 calc R U . . .
H33B H 0.0815 0.4400 0.0026 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3063(4) 0.3074(4) -0.0038(6) 0.070(2) Uani 1 1 d . U . . .
H19 H 0.3027 0.2593 -0.0451 0.084 Uiso 1 1 calc R U . . .
C34 C 0.0920(4) 0.3426(4) 0.1032(5) 0.0644(17) Uani 1 1 d . U . . .
H34A H 0.1184 0.3173 0.0416 0.077 Uiso 1 1 calc R U . . .
H34B H 0.0524 0.3052 0.1288 0.077 Uiso 1 1 calc R U . . .
C26 C 0.0257(4) 0.7032(4) 0.1869(5) 0.0673(19) Uani 1 1 d . U . . .
H26A H 0.0184 0.7537 0.1470 0.101 Uiso 1 1 calc R U . . .
H26B H 0.0239 0.6576 0.1366 0.101 Uiso 1 1 calc R U . . .
H26C H -0.0142 0.6973 0.2406 0.101 Uiso 1 1 calc R U . . .
C11 C 0.3422(4) 0.5970(5) 0.6837(4) 0.0677(19) Uani 1 1 d . U . . .
H11 H 0.3103 0.6396 0.7068 0.081 Uiso 1 1 calc R U . . .
C25 C 0.1907(5) 0.7212(4) 0.1484(5) 0.079(2) Uani 1 1 d . U . . .
H25A H 0.1786 0.7708 0.1088 0.118 Uiso 1 1 calc R U . . .
H25B H 0.2410 0.7261 0.1807 0.118 Uiso 1 1 calc R U . . .
H25C H 0.1898 0.6752 0.0987 0.118 Uiso 1 1 calc R U . . .
C14 C 0.4348(4) 0.4714(5) 0.6170(5) 0.073(2) Uani 1 1 d . U . . .
H14 H 0.4666 0.4285 0.5943 0.088 Uiso 1 1 calc R U . . .
C13 C 0.4249(4) 0.4881(6) 0.7280(5) 0.082(2) Uani 1 1 d . U . . .
H13 H 0.4493 0.4559 0.7811 0.099 Uiso 1 1 calc R U . . .
C12 C 0.3800(5) 0.5509(6) 0.7578(5) 0.091(3) Uani 1 1 d . U . . .
H12 H 0.3747 0.5630 0.8324 0.109 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
Sc N2 2.173(3) . ?
Sc C28 2.223(4) . ?
Sc N1 2.223(4) . ?
Sc C24 2.232(4) . ?
Sc O2 2.234(3) . ?
Si2 C28 1.846(4) . ?
Si2 C29 1.869(6) . ?
Si2 C31 1.879(5) . ?
Si2 C30 1.888(4) . ?
Si1 C24 1.843(4) . ?
Si1 C25 1.864(5) . ?
Si1 C27 1.868(5) . ?
Si1 C26 1.882(7) . ?
O2 C32 1.463(7) . ?
O2 C35 1.468(5) . ?
O1 C7 1.363(5) . ?
O1 C8 1.462(5) . ?
N1 C7 1.294(5) . ?
N1 C9 1.482(5) . ?
N2 C4 1.373(5) . ?
N2 C16 1.443(5) . ?
C7 C5 1.446(5) . ?
C3 C2 1.369(6) . ?
C3 C4 1.426(5) . ?
C3 H3 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C5 C6 1.404(6) . ?
C5 C4 1.427(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C2 C1 1.401(6) . ?
C2 H2 0.9500 . ?
C16 C17 1.397(7) . ?
C16 C21 1.408(6) . ?
C6 C1 1.376(6) . ?
C6 H6 0.9500 . ?
C1 H1 0.9500 . ?
C35 C34 1.512(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C9 C10 1.528(8) . ?
C9 C8 1.529(7) . ?
C9 H9 1.0000 . ?
C21 C20 1.414(7) . ?
C21 C22 1.494(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 C18 1.403(7) . ?
C17 C23 1.482(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10 C15 1.367(8) . ?
C10 C11 1.408(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 C33 1.515(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C15 C14 1.389(9) . ?
C15 H15 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 C19 1.397(10) . ?
C20 H20 0.9500 . ?
C18 C19 1.377(10) . ?
C18 H18 0.9500 . ?
C33 C34 1.476(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C19 H19 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 C12 1.368(10) . ?
C11 H11 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C14 C13 1.414(9) . ?
C14 H14 0.9500 . ?
C13 C12 1.363(11) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sc C28 119.99(15) . . ?
N2 Sc N1 79.60(13) . . ?
C28 Sc N1 96.06(15) . . ?
N2 Sc C24 130.01(14) . . ?
C28 Sc C24 109.42(15) . . ?
N1 Sc C24 88.55(16) . . ?
N2 Sc O2 95.47(13) . . ?
C28 Sc O2 92.26(14) . . ?
N1 Sc O2 171.63(11) . . ?
C24 Sc O2 89.52(15) . . ?
C28 Si2 C29 109.3(2) . . ?
C28 Si2 C31 111.8(2) . . ?
C29 Si2 C31 108.7(3) . . ?
C28 Si2 C30 114.5(2) . . ?
C29 Si2 C30 107.2(3) . . ?
C31 Si2 C30 105.2(2) . . ?
C24 Si1 C25 111.7(3) . . ?
C24 Si1 C27 112.0(2) . . ?
C25 Si1 C27 106.2(3) . . ?
C24 Si1 C26 113.1(3) . . ?
C25 Si1 C26 105.7(4) . . ?
C27 Si1 C26 107.7(3) . . ?
C32 O2 C35 106.6(4) . . ?
C32 O2 Sc 126.3(3) . . ?
C35 O2 Sc 125.9(3) . . ?
C7 O1 C8 104.9(3) . . ?
C7 N1 C9 106.8(4) . . ?
C7 N1 Sc 127.4(3) . . ?
C9 N1 Sc 124.2(3) . . ?
C4 N2 C16 114.7(3) . . ?
C4 N2 Sc 133.2(2) . . ?
C16 N2 Sc 112.0(3) . . ?
N1 C7 O1 115.9(3) . . ?
N1 C7 C5 128.8(4) . . ?
O1 C7 C5 115.1(4) . . ?
C2 C3 C4 122.5(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
Si1 C24 Sc 127.7(2) . . ?
Si1 C24 H24A 105.4 . . ?
Sc C24 H24A 105.4 . . ?
Si1 C24 H24B 105.4 . . ?
Sc C24 H24B 105.4 . . ?
H24A C24 H24B 106.0 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 C7 117.6(4) . . ?
C4 C5 C7 121.5(4) . . ?
N2 C4 C3 122.3(4) . . ?
N2 C4 C5 122.6(3) . . ?
C3 C4 C5 115.1(4) . . ?
Si2 C28 Sc 126.3(2) . . ?
Si2 C28 H28A 105.7 . . ?
Sc C28 H28A 105.7 . . ?
Si2 C28 H28B 105.7 . . ?
Sc C28 H28B 105.7 . . ?
H28A C28 H28B 106.2 . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C17 C16 C21 121.5(4) . . ?
C17 C16 N2 120.7(4) . . ?
C21 C16 N2 117.8(4) . . ?
C1 C6 C5 122.4(4) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C1 C2 117.2(4) . . ?
C6 C1 H1 121.4 . . ?
C2 C1 H1 121.4 . . ?
O2 C35 C34 106.4(4) . . ?
O2 C35 H35A 110.5 . . ?
C34 C35 H35A 110.5 . . ?
O2 C35 H35B 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.6 . . ?
N1 C9 C10 112.3(4) . . ?
N1 C9 C8 101.7(3) . . ?
C10 C9 C8 113.4(5) . . ?
N1 C9 H9 109.7 . . ?
C10 C9 H9 109.7 . . ?
C8 C9 H9 109.7 . . ?
C16 C21 C20 118.0(5) . . ?
C16 C21 C22 121.9(4) . . ?
C20 C21 C22 120.0(5) . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 C23 121.0(4) . . ?
C18 C17 C23 120.2(5) . . ?
O1 C8 C9 102.4(4) . . ?
O1 C8 H8A 111.3 . . ?
C9 C8 H8A 111.3 . . ?
O1 C8 H8B 111.3 . . ?
C9 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C10 C11 119.1(6) . . ?
C15 C10 C9 123.9(4) . . ?
C11 C10 C9 117.0(5) . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C32 C33 103.8(4) . . ?
O2 C32 H32A 111.0 . . ?
C33 C32 H32A 111.0 . . ?
O2 C32 H32B 111.0 . . ?
C33 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C15 C14 121.6(5) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C20 C21 120.3(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C34 C33 C32 105.6(5) . . ?
C34 C33 H33A 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C33 C34 C35 106.4(5) . . ?
C33 C34 H34A 110.5 . . ?
C35 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
C35 C34 H34B 110.5 . . ?
H34A C34 H34B 108.6 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C11 C10 119.5(7) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C14 C13 118.6(7) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C12 C13 C14 119.3(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C12 C11 122.0(6) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?

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
C9 N1 C7 O1 -6.4(6) . . . . ?
Sc N1 C7 O1 159.2(3) . . . . ?
C9 N1 C7 C5 169.7(5) . . . . ?
Sc N1 C7 C5 -24.8(7) . . . . ?
C8 O1 C7 N1 -12.7(6) . . . . ?
C8 O1 C7 C5 170.7(4) . . . . ?
C25 Si1 C24 Sc -4.6(5) . . . . ?
C27 Si1 C24 Sc -123.6(3) . . . . ?
C26 Si1 C24 Sc 114.5(4) . . . . ?
N1 C7 C5 C6 -176.3(5) . . . . ?
O1 C7 C5 C6 -0.2(6) . . . . ?
N1 C7 C5 C4 0.9(8) . . . . ?
O1 C7 C5 C4 176.9(4) . . . . ?
C16 N2 C4 C3 11.3(6) . . . . ?
Sc N2 C4 C3 -169.8(3) . . . . ?
C16 N2 C4 C5 -169.3(4) . . . . ?
Sc N2 C4 C5 9.6(7) . . . . ?
C2 C3 C4 N2 176.5(4) . . . . ?
C2 C3 C4 C5 -2.9(6) . . . . ?
C6 C5 C4 N2 -175.3(4) . . . . ?
C7 C5 C4 N2 7.7(7) . . . . ?
C6 C5 C4 C3 4.1(6) . . . . ?
C7 C5 C4 C3 -172.9(4) . . . . ?
C29 Si2 C28 Sc 71.4(3) . . . . ?
C31 Si2 C28 Sc -168.2(3) . . . . ?
C30 Si2 C28 Sc -48.8(4) . . . . ?
C4 C3 C2 C1 0.9(7) . . . . ?
C4 N2 C16 C17 -88.0(5) . . . . ?
Sc N2 C16 C17 92.8(4) . . . . ?
C4 N2 C16 C21 93.1(5) . . . . ?
Sc N2 C16 C21 -86.1(4) . . . . ?
C4 C5 C6 C1 -3.5(8) . . . . ?
C7 C5 C6 C1 173.6(5) . . . . ?
C5 C6 C1 C2 1.4(8) . . . . ?
C3 C2 C1 C6 0.0(7) . . . . ?
C32 O2 C35 C34 23.0(5) . . . . ?
Sc O2 C35 C34 -168.9(3) . . . . ?
C7 N1 C9 C10 -100.0(5) . . . . ?
Sc N1 C9 C10 93.9(4) . . . . ?
C7 N1 C9 C8 21.6(5) . . . . ?
Sc N1 C9 C8 -144.6(4) . . . . ?
C17 C16 C21 C20 -1.7(7) . . . . ?
N2 C16 C21 C20 177.2(4) . . . . ?
C17 C16 C21 C22 177.4(4) . . . . ?
N2 C16 C21 C22 -3.7(6) . . . . ?
C21 C16 C17 C18 1.1(7) . . . . ?
N2 C16 C17 C18 -177.7(4) . . . . ?
C21 C16 C17 C23 -178.4(4) . . . . ?
N2 C16 C17 C23 2.7(7) . . . . ?
C7 O1 C8 C9 25.0(6) . . . . ?
N1 C9 C8 O1 -27.9(5) . . . . ?
C10 C9 C8 O1 92.9(5) . . . . ?
N1 C9 C10 C15 6.1(7) . . . . ?
C8 C9 C10 C15 -108.4(6) . . . . ?
N1 C9 C10 C11 -172.3(5) . . . . ?
C8 C9 C10 C11 73.2(6) . . . . ?
C35 O2 C32 C33 -33.4(5) . . . . ?
Sc O2 C32 C33 158.6(3) . . . . ?
C11 C10 C15 C14 0.5(9) . . . . ?
C9 C10 C15 C14 -177.9(6) . . . . ?
C16 C21 C20 C19 0.9(7) . . . . ?
C22 C21 C20 C19 -178.2(5) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C23 C17 C18 C19 179.7(5) . . . . ?
O2 C32 C33 C34 31.2(6) . . . . ?
C17 C18 C19 C20 -0.9(9) . . . . ?
C21 C20 C19 C18 0.4(8) . . . . ?
C32 C33 C34 C35 -17.2(7) . . . . ?
O2 C35 C34 C33 -3.0(6) . . . . ?
C15 C10 C11 C12 0.2(10) . . . . ?
C9 C10 C11 C12 178.7(6) . . . . ?
C10 C15 C14 C13 0.0(10) . . . . ?
C15 C14 C13 C12 -1.2(12) . . . . ?
C14 C13 C12 C11 1.9(13) . . . . ?
C10 C11 C12 C13 -1.5(12) . . . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.137

