# 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-2Me
_database_code_depnum_ccdc_archive 'CCDC 1880484'
_audit_update_record             
;
2018-11-21 deposited with the CCDC.
2019-01-15 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            'C31 H51 N2 O2 Sc Si2'
_chemical_formula_weight         584.87

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                   17.7880(8)
_cell_length_b                   9.4205(5)
_cell_length_c                   20.7058(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.996(2)
_cell_angle_gamma                90
_cell_volume                     3417.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      26.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             1264
_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    0.313
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.960
_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            25334
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         26.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6759
_reflns_number_gt                5670
_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)+(0.1234P)²+1.0768P] 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         6759
_refine_ls_number_parameters     343
_refine_ls_number_restraints     606
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1874
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.74584(2) 0.59396(4) 0.38034(2) 0.01562(17) Uani 1 1 d . . . . .
Si1 Si 0.93811(4) 0.46443(8) 0.35911(4) 0.0238(2) Uani 1 1 d . . . . .
Si2 Si 0.59658(4) 0.50794(8) 0.23873(4) 0.0287(2) Uani 1 1 d . . . . .
O2 O 0.70598(9) 0.38333(17) 0.41463(8) 0.0211(4) Uani 1 1 d . . . . .
O1 O 0.87027(10) 0.99997(18) 0.37964(8) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.75348(11) 0.6890(2) 0.47647(9) 0.0168(4) Uani 1 1 d . . . . .
N1 N 0.79385(11) 0.8083(2) 0.35932(9) 0.0172(4) Uani 1 1 d . . . . .
C5 C 0.84649(13) 0.8804(2) 0.47375(11) 0.0190(5) Uani 1 1 d . U . . .
C4 C 0.79998(13) 0.7944(2) 0.50747(11) 0.0185(5) Uani 1 1 d . U . . .
C12 C 0.70279(13) 0.6262(3) 0.51568(11) 0.0183(5) Uani 1 1 d . U . . .
C7 C 0.83559(13) 0.8871(2) 0.40289(12) 0.0183(5) Uani 1 1 d . U . . .
C17 C 0.72824(14) 0.5149(3) 0.55916(12) 0.0226(5) Uani 1 1 d . U . . .
C13 C 0.62725(14) 0.6743(3) 0.50885(12) 0.0227(5) Uani 1 1 d . U . . .
C28 C 0.83333(14) 0.4745(3) 0.33632(13) 0.0228(5) Uani 1 1 d . U . . .
H20A H 0.8163 0.3744 0.3360 0.027 Uiso 1 1 calc R U . . .
H20B H 0.8244 0.5045 0.2898 0.027 Uiso 1 1 calc R U . . .
C9 C 0.78921(15) 0.8848(3) 0.29479(12) 0.0242(5) Uani 1 1 d . U . . .
C6 C 0.89863(15) 0.9789(3) 0.50876(13) 0.0250(5) Uani 1 1 d . U . . .
H5 H 0.9313 1.0315 0.4859 0.030 Uiso 1 1 calc R U . . .
C20 C 0.62767(14) 0.3464(3) 0.42082(13) 0.0247(5) Uani 1 1 d . U . . .
H28A H 0.5929 0.3598 0.3785 0.030 Uiso 1 1 calc R U . . .
H28B H 0.6098 0.4067 0.4543 0.030 Uiso 1 1 calc R U . . .
C24 C 0.63350(14) 0.6123(3) 0.31284(13) 0.0253(6) Uani 1 1 d . U . . .
H24A H 0.5946 0.6019 0.3414 0.030 Uiso 1 1 calc R U . . .
H24B H 0.6306 0.7125 0.2981 0.030 Uiso 1 1 calc R U . . .
C3 C 0.80311(16) 0.8272(3) 0.57481(12) 0.0266(5) Uani 1 1 d . U . . .
H2 H 0.7692 0.7800 0.5984 0.032 Uiso 1 1 calc R U . . .
C14 C 0.57715(16) 0.6066(3) 0.54397(14) 0.0299(6) Uani 1 1 d . U . . .
H14 H 0.5257 0.6380 0.5392 0.036 Uiso 1 1 calc R U . . .
C18 C 0.60019(16) 0.8018(3) 0.46699(15) 0.0322(6) Uani 1 1 d . U . . .
H18A H 0.6418 0.8366 0.4458 0.048 Uiso 1 1 calc R U . . .
H18B H 0.5567 0.7747 0.4334 0.048 Uiso 1 1 calc R U . . .
H18C H 0.5845 0.8769 0.4946 0.048 Uiso 1 1 calc R U . . .
C1 C 0.90293(17) 1.0001(3) 0.57510(13) 0.0337(7) Uani 1 1 d . U . . .
H4 H 0.9389 1.0648 0.5983 0.040 Uiso 1 1 calc R U . . .
C19 C 0.81074(16) 0.4691(3) 0.57127(14) 0.0303(6) Uani 1 1 d . U . . .
H19A H 0.8391 0.5251 0.5436 0.045 Uiso 1 1 calc R U . . .
H19B H 0.8328 0.4843 0.6175 0.045 Uiso 1 1 calc R U . . .
H19C H 0.8140 0.3682 0.5606 0.045 Uiso 1 1 calc R U . . .
C23 C 0.75434(15) 0.2591(3) 0.43167(14) 0.0295(6) Uani 1 1 d . U . . .
H31A H 0.8049 0.2874 0.4562 0.035 Uiso 1 1 calc R U . . .
H31B H 0.7617 0.2070 0.3917 0.035 Uiso 1 1 calc R U . . .
C2 C 0.85367(18) 0.9251(3) 0.60719(13) 0.0339(6) Uani 1 1 d . U . . .
H3 H 0.8547 0.9414 0.6526 0.041 Uiso 1 1 calc R U . . .
C16 C 0.67661(17) 0.4496(3) 0.59334(13) 0.0293(6) Uani 1 1 d . U . . .
H16 H 0.6933 0.3733 0.6223 0.035 Uiso 1 1 calc R U . . .
C10 C 0.79562(19) 0.7862(3) 0.23810(13) 0.0364(7) Uani 1 1 d . U . . .
H10A H 0.7922 0.8416 0.1977 0.055 Uiso 1 1 calc R U . . .
H10B H 0.8447 0.7365 0.2469 0.055 Uiso 1 1 calc R U . . .
H10C H 0.7540 0.7167 0.2331 0.055 Uiso 1 1 calc R U . . .
C15 C 0.60149(18) 0.4943(3) 0.58554(14) 0.0327(6) Uani 1 1 d . U . . .
H15 H 0.5667 0.4482 0.6086 0.039 Uiso 1 1 calc R U . . .
C11 C 0.71515(17) 0.9686(3) 0.28164(14) 0.0330(6) Uani 1 1 d . U . . .
H11A H 0.7114 1.0188 0.2398 0.050 Uiso 1 1 calc R U . . .
H11B H 0.6718 0.9035 0.2797 0.050 Uiso 1 1 calc R U . . .
H11C H 0.7144 1.0374 0.3170 0.050 Uiso 1 1 calc R U . . .
C25 C 0.98121(16) 0.6459(3) 0.37357(17) 0.0384(7) Uani 1 1 d . U . . .
H22A H 1.0368 0.6375 0.3856 0.058 Uiso 1 1 calc R U . . .
H22B H 0.9685 0.7026 0.3335 0.058 Uiso 1 1 calc R U . . .
H22C H 0.9609 0.6924 0.4092 0.058 Uiso 1 1 calc R U . . .
C27 C 0.96688(16) 0.3546(3) 0.43456(15) 0.0357(7) Uani 1 1 d . U . . .
H21A H 1.0227 0.3510 0.4456 0.054 Uiso 1 1 calc R U . . .
H21B H 0.9463 0.3971 0.4710 0.054 Uiso 1 1 calc R U . . .
H21C H 0.9467 0.2582 0.4266 0.054 Uiso 1 1 calc R U . . .
C22 C 0.71231(16) 0.1688(3) 0.47376(17) 0.0379(7) Uani 1 1 d . U . . .
H30A H 0.7214 0.2018 0.5199 0.046 Uiso 1 1 calc R U . . .
H30B H 0.7271 0.0677 0.4724 0.046 Uiso 1 1 calc R U . . .
C8 C 0.85821(17) 0.9841(3) 0.30933(13) 0.0296(6) Uani 1 1 d . U . . .
H8A H 0.9034 0.9414 0.2950 0.036 Uiso 1 1 calc R U . . .
H8B H 0.8471 1.0767 0.2872 0.036 Uiso 1 1 calc R U . . .
C21 C 0.62962(17) 0.1919(3) 0.44125(18) 0.0404(7) Uani 1 1 d . U . . .
H29A H 0.6156 0.1291 0.4027 0.049 Uiso 1 1 calc R U . . .
H29B H 0.5944 0.1741 0.4725 0.049 Uiso 1 1 calc R U . . .
C26 C 0.98393(18) 0.3800(5) 0.29338(18) 0.0516(9) Uani 1 1 d . U . . .
H23A H 1.0394 0.3771 0.3077 0.077 Uiso 1 1 calc R U . . .
H23B H 0.9644 0.2832 0.2852 0.077 Uiso 1 1 calc R U . . .
H23C H 0.9719 0.4358 0.2530 0.077 Uiso 1 1 calc R U . . .
C31 C 0.6423(3) 0.3314(5) 0.2378(2) 0.0776(14) Uani 1 1 d . U . . .
H27A H 0.6205 0.2811 0.1975 0.116 Uiso 1 1 calc R U . . .
H27B H 0.6974 0.3435 0.2396 0.116 Uiso 1 1 calc R U . . .
H27C H 0.6333 0.2764 0.2759 0.116 Uiso 1 1 calc R U . . .
C30 C 0.4922(2) 0.4701(6) 0.2333(2) 0.0748(14) Uani 1 1 d . U . . .
H25A H 0.4738 0.4146 0.1937 0.112 Uiso 1 1 calc R U . . .
H25B H 0.4841 0.4160 0.2720 0.112 Uiso 1 1 calc R U . . .
H25C H 0.4640 0.5598 0.2315 0.112 Uiso 1 1 calc R U . . .
C29 C 0.6076(4) 0.6012(7) 0.1625(2) 0.105(2) Uani 1 1 d . U . . .
H26A H 0.5873 0.5418 0.1246 0.157 Uiso 1 1 calc R U . . .
H26B H 0.5796 0.6912 0.1597 0.157 Uiso 1 1 calc R U . . .
H26C H 0.6618 0.6201 0.1627 0.157 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 2.1650(19) . ?
Sc C24 2.238(2) . ?
Sc C28 2.239(3) . ?
Sc O2 2.2624(17) . ?
Sc N1 2.264(2) . ?
Si1 C28 1.844(3) . ?
Si1 C27 1.870(3) . ?
Si1 C25 1.876(3) . ?
Si1 C26 1.880(3) . ?
Si2 C24 1.845(3) . ?
Si2 C29 1.847(5) . ?
Si2 C31 1.853(4) . ?
Si2 C30 1.876(4) . ?
O2 C23 1.459(3) . ?
O2 C20 1.463(3) . ?
O1 C7 1.359(3) . ?
O1 C8 1.442(3) . ?
N2 C4 1.378(3) . ?
N2 C12 1.441(3) . ?
N1 C7 1.297(3) . ?
N1 C9 1.507(3) . ?
C5 C6 1.420(3) . ?
C5 C4 1.424(3) . ?
C5 C7 1.448(3) . ?
C4 C3 1.420(3) . ?
C12 C13 1.402(3) . ?
C12 C17 1.404(3) . ?
C17 C16 1.396(4) . ?
C17 C19 1.508(4) . ?
C13 C14 1.398(4) . ?
C13 C18 1.511(4) . ?
C28 H20A 0.9900 . ?
C28 H20B 0.9900 . ?
C9 C10 1.517(4) . ?
C9 C11 1.519(4) . ?
C9 C8 1.531(4) . ?
C6 C1 1.377(4) . ?
C6 H5 0.9500 . ?
C20 C21 1.514(4) . ?
C20 H28A 0.9900 . ?
C20 H28B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C3 C2 1.378(4) . ?
C3 H2 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1 C2 1.383(4) . ?
C1 H4 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 C22 1.507(4) . ?
C23 H31A 0.9900 . ?
C23 H31B 0.9900 . ?
C2 H3 0.9500 . ?
C16 C15 1.384(4) . ?
C16 H16 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C25 H22A 0.9800 . ?
C25 H22B 0.9800 . ?
C25 H22C 0.9800 . ?
C27 H21A 0.9800 . ?
C27 H21B 0.9800 . ?
C27 H21C 0.9800 . ?
C22 C21 1.523(4) . ?
C22 H30A 0.9900 . ?
C22 H30B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C21 H29A 0.9900 . ?
C21 H29B 0.9900 . ?
C26 H23A 0.9800 . ?
C26 H23B 0.9800 . ?
C26 H23C 0.9800 . ?
C31 H27A 0.9800 . ?
C31 H27B 0.9800 . ?
C31 H27C 0.9800 . ?
C30 H25A 0.9800 . ?
C30 H25B 0.9800 . ?
C30 H25C 0.9800 . ?
C29 H26A 0.9800 . ?
C29 H26B 0.9800 . ?
C29 H26C 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 C24 116.68(9) . . ?
N2 Sc C28 130.17(8) . . ?
C24 Sc C28 113.15(10) . . ?
N2 Sc O2 92.70(7) . . ?
C24 Sc O2 88.24(8) . . ?
C28 Sc O2 87.99(8) . . ?
N2 Sc N1 80.93(7) . . ?
C24 Sc N1 97.85(8) . . ?
C28 Sc N1 93.33(8) . . ?
O2 Sc N1 172.66(7) . . ?
C28 Si1 C27 111.11(13) . . ?
C28 Si1 C25 111.14(12) . . ?
C27 Si1 C25 109.02(14) . . ?
C28 Si1 C26 112.49(14) . . ?
C27 Si1 C26 106.30(17) . . ?
C25 Si1 C26 106.53(17) . . ?
C24 Si2 C29 112.47(18) . . ?
C24 Si2 C31 113.15(14) . . ?
C29 Si2 C31 107.8(3) . . ?
C24 Si2 C30 110.91(17) . . ?
C29 Si2 C30 106.9(3) . . ?
C31 Si2 C30 105.1(2) . . ?
C23 O2 C20 108.58(17) . . ?
C23 O2 Sc 125.13(14) . . ?
C20 O2 Sc 126.25(14) . . ?
C7 O1 C8 106.21(18) . . ?
C4 N2 C12 114.65(18) . . ?
C4 N2 Sc 131.54(15) . . ?
C12 N2 Sc 113.75(13) . . ?
C7 N1 C9 106.25(19) . . ?
C7 N1 Sc 124.46(15) . . ?
C9 N1 Sc 129.20(14) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 C7 116.7(2) . . ?
C4 C5 C7 122.3(2) . . ?
N2 C4 C3 122.2(2) . . ?
N2 C4 C5 122.3(2) . . ?
C3 C4 C5 115.5(2) . . ?
C13 C12 C17 120.2(2) . . ?
C13 C12 N2 119.5(2) . . ?
C17 C12 N2 120.3(2) . . ?
N1 C7 O1 116.2(2) . . ?
N1 C7 C5 129.8(2) . . ?
O1 C7 C5 113.85(19) . . ?
C16 C17 C12 119.1(2) . . ?
C16 C17 C19 119.7(2) . . ?
C12 C17 C19 121.1(2) . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 C18 119.5(2) . . ?
C12 C13 C18 121.3(2) . . ?
Si1 C28 Sc 131.68(13) . . ?
Si1 C28 H20A 104.3 . . ?
Sc C28 H20A 104.3 . . ?
Si1 C28 H20B 104.3 . . ?
Sc C28 H20B 104.3 . . ?
H20A C28 H20B 105.6 . . ?
N1 C9 C10 113.2(2) . . ?
N1 C9 C11 108.6(2) . . ?
C10 C9 C11 111.0(2) . . ?
N1 C9 C8 101.47(19) . . ?
C10 C9 C8 111.2(2) . . ?
C11 C9 C8 111.0(2) . . ?
C1 C6 C5 121.5(2) . . ?
C1 C6 H5 119.2 . . ?
C5 C6 H5 119.2 . . ?
O2 C20 C21 106.1(2) . . ?
O2 C20 H28A 110.5 . . ?
C21 C20 H28A 110.5 . . ?
O2 C20 H28B 110.5 . . ?
C21 C20 H28B 110.5 . . ?
H28A C20 H28B 108.7 . . ?
Si2 C24 Sc 128.95(14) . . ?
Si2 C24 H24A 105.1 . . ?
Sc C24 H24A 105.1 . . ?
Si2 C24 H24B 105.1 . . ?
Sc C24 H24B 105.1 . . ?
H24A C24 H24B 105.9 . . ?
C2 C3 C4 122.3(2) . . ?
C2 C3 H2 118.9 . . ?
C4 C3 H2 118.9 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C1 C2 118.4(2) . . ?
C6 C1 H4 120.8 . . ?
C2 C1 H4 120.8 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C23 C22 105.2(2) . . ?
O2 C23 H31A 110.7 . . ?
C22 C23 H31A 110.7 . . ?
O2 C23 H31B 110.7 . . ?
C22 C23 H31B 110.7 . . ?
H31A C23 H31B 108.8 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H3 119.2 . . ?
C1 C2 H3 119.2 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
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 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C25 H22A 109.5 . . ?
Si1 C25 H22B 109.5 . . ?
H22A C25 H22B 109.5 . . ?
Si1 C25 H22C 109.5 . . ?
H22A C25 H22C 109.5 . . ?
H22B C25 H22C 109.5 . . ?
Si1 C27 H21A 109.5 . . ?
Si1 C27 H21B 109.5 . . ?
H21A C27 H21B 109.5 . . ?
Si1 C27 H21C 109.5 . . ?
H21A C27 H21C 109.5 . . ?
H21B C27 H21C 109.5 . . ?
C23 C22 C21 101.6(2) . . ?
C23 C22 H30A 111.4 . . ?
C21 C22 H30A 111.4 . . ?
C23 C22 H30B 111.4 . . ?
C21 C22 H30B 111.4 . . ?
H30A C22 H30B 109.3 . . ?
O1 C8 C9 103.6(2) . . ?
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 . . ?
C20 C21 C22 103.6(2) . . ?
C20 C21 H29A 111.0 . . ?
C22 C21 H29A 111.0 . . ?
C20 C21 H29B 111.0 . . ?
C22 C21 H29B 111.0 . . ?
H29A C21 H29B 109.0 . . ?
Si1 C26 H23A 109.5 . . ?
Si1 C26 H23B 109.5 . . ?
H23A C26 H23B 109.5 . . ?
Si1 C26 H23C 109.5 . . ?
H23A C26 H23C 109.5 . . ?
H23B C26 H23C 109.5 . . ?
Si2 C31 H27A 109.5 . . ?
Si2 C31 H27B 109.5 . . ?
H27A C31 H27B 109.5 . . ?
Si2 C31 H27C 109.5 . . ?
H27A C31 H27C 109.5 . . ?
H27B C31 H27C 109.5 . . ?
Si2 C30 H25A 109.5 . . ?
Si2 C30 H25B 109.5 . . ?
H25A C30 H25B 109.5 . . ?
Si2 C30 H25C 109.5 . . ?
H25A C30 H25C 109.5 . . ?
H25B C30 H25C 109.5 . . ?
Si2 C29 H26A 109.5 . . ?
Si2 C29 H26B 109.5 . . ?
H26A C29 H26B 109.5 . . ?
Si2 C29 H26C 109.5 . . ?
H26A C29 H26C 109.5 . . ?
H26B C29 H26C 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
C12 N2 C4 C3 6.4(3) . . . . ?
Sc N2 C4 C3 -170.69(18) . . . . ?
C12 N2 C4 C5 -171.8(2) . . . . ?
Sc N2 C4 C5 11.1(3) . . . . ?
C6 C5 C4 N2 -174.3(2) . . . . ?
C7 C5 C4 N2 14.8(3) . . . . ?
C6 C5 C4 C3 7.4(3) . . . . ?
C7 C5 C4 C3 -163.5(2) . . . . ?
C4 N2 C12 C13 97.0(2) . . . . ?
Sc N2 C12 C13 -85.4(2) . . . . ?
C4 N2 C12 C17 -84.8(3) . . . . ?
Sc N2 C12 C17 92.9(2) . . . . ?
C9 N1 C7 O1 -8.0(3) . . . . ?
Sc N1 C7 O1 168.90(15) . . . . ?
C9 N1 C7 C5 166.4(2) . . . . ?
Sc N1 C7 C5 -16.7(4) . . . . ?
C8 O1 C7 N1 -8.7(3) . . . . ?
C8 O1 C7 C5 176.0(2) . . . . ?
C6 C5 C7 N1 177.7(2) . . . . ?
C4 C5 C7 N1 -11.1(4) . . . . ?
C6 C5 C7 O1 -7.8(3) . . . . ?
C4 C5 C7 O1 163.4(2) . . . . ?
C13 C12 C17 C16 2.5(3) . . . . ?
N2 C12 C17 C16 -175.7(2) . . . . ?
C13 C12 C17 C19 -175.2(2) . . . . ?
N2 C12 C17 C19 6.6(3) . . . . ?
C17 C12 C13 C14 -2.4(3) . . . . ?
N2 C12 C13 C14 175.9(2) . . . . ?
C17 C12 C13 C18 174.6(2) . . . . ?
N2 C12 C13 C18 -7.1(3) . . . . ?
C27 Si1 C28 Sc 73.9(2) . . . . ?
C25 Si1 C28 Sc -47.7(2) . . . . ?
C26 Si1 C28 Sc -167.02(19) . . . . ?
C7 N1 C9 C10 139.1(2) . . . . ?
Sc N1 C9 C10 -37.6(3) . . . . ?
C7 N1 C9 C11 -97.1(2) . . . . ?
Sc N1 C9 C11 86.2(2) . . . . ?
C7 N1 C9 C8 20.0(3) . . . . ?
Sc N1 C9 C8 -156.74(17) . . . . ?
C4 C5 C6 C1 -3.6(4) . . . . ?
C7 C5 C6 C1 167.8(2) . . . . ?
C23 O2 C20 C21 -1.1(3) . . . . ?
Sc O2 C20 C21 176.48(18) . . . . ?
C29 Si2 C24 Sc -99.2(3) . . . . ?
C31 Si2 C24 Sc 23.3(3) . . . . ?
C30 Si2 C24 Sc 141.2(2) . . . . ?
N2 C4 C3 C2 175.0(2) . . . . ?
C5 C4 C3 C2 -6.7(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C18 C13 C14 C15 -176.4(2) . . . . ?
C5 C6 C1 C2 -1.5(4) . . . . ?
C20 O2 C23 C22 -22.6(3) . . . . ?
Sc O2 C23 C22 159.74(17) . . . . ?
C4 C3 C2 C1 1.9(4) . . . . ?
C6 C1 C2 C3 2.4(5) . . . . ?
C12 C17 C16 C15 -0.9(4) . . . . ?
C19 C17 C16 C15 176.8(2) . . . . ?
C17 C16 C15 C14 -0.8(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
O2 C23 C22 C21 36.7(3) . . . . ?
C7 O1 C8 C9 20.8(3) . . . . ?
N1 C9 C8 O1 -24.3(3) . . . . ?
C10 C9 C8 O1 -145.0(2) . . . . ?
C11 C9 C8 O1 90.9(2) . . . . ?
O2 C20 C21 C22 24.0(3) . . . . ?
C23 C22 C21 C20 -36.8(3) . . . . ?

_refine_diff_density_max         0.735
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_Y-MePh-2Me
_database_code_depnum_ccdc_archive 'CCDC 1880486'
_audit_update_record             
;
2018-11-21 deposited with the CCDC.
2019-01-15 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            'C31 H51 N2 O2 Si2 Y'
_chemical_formula_weight         628.82

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.8753(5)
_cell_length_b                   9.5470(2)
_cell_length_c                   20.6698(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.9220(10)
_cell_angle_gamma                90
_cell_volume                     3474.66(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1336
_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    1.774
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            28477
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.700
_diffrn_reflns_theta_max         26.174
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6880
_reflns_number_gt                5282
_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)+(0.0938P)²+12.7140P] 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         6880
_refine_ls_number_parameters     343
_refine_ls_number_restraints     2976
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.010
_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
Y Y 0.25535(2) 0.41400(4) 0.11671(2) 0.01818(15) Uani 1 1 d . U . . .
Si1 Si 0.05926(8) 0.54777(15) 0.14181(7) 0.0258(3) Uani 1 1 d . U . . .
Si2 Si 0.40604(10) 0.50177(17) 0.26470(8) 0.0379(4) Uani 1 1 d . U . . .
O1 O 0.1285(2) -0.0017(3) 0.11489(16) 0.0272(8) Uani 1 1 d . U . . .
O2 O 0.2940(2) 0.6317(3) 0.07735(18) 0.0258(8) Uani 1 1 d . U . . .
N2 N 0.2444(2) 0.3032(4) 0.01590(18) 0.0190(8) Uani 1 1 d . U . . .
N1 N 0.2046(2) 0.1867(4) 0.13475(18) 0.0191(8) Uani 1 1 d . U . . .
C5 C 0.1525(3) 0.1144(5) 0.0201(2) 0.0247(8) Uani 1 1 d . U . . .
C7 C 0.1634(3) 0.1086(5) 0.0911(2) 0.0239(8) Uani 1 1 d . U . . .
C12 C 0.2949(3) 0.3669(5) -0.0225(2) 0.0242(8) Uani 1 1 d . U . . .
C28 C 0.1632(3) 0.5421(5) 0.1645(3) 0.0279(8) Uani 1 1 d . U . . .
H28A H 0.1725 0.5152 0.2105 0.033 Uiso 1 1 calc R U . . .
H28B H 0.1791 0.6391 0.1636 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2691(3) 0.4775(5) -0.0665(2) 0.0270(8) Uani 1 1 d . U . . .
C8 C 0.1411(3) 0.0157(6) 0.1851(3) 0.0313(9) Uani 1 1 d . U . . .
H8A H 0.1521 -0.0736 0.2072 0.038 Uiso 1 1 calc R U . . .
H8B H 0.0970 0.0569 0.1993 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3704(3) 0.3245(5) -0.0139(3) 0.0281(8) Uani 1 1 d . U . . .
C20 C 0.2461(3) 0.7522(6) 0.0571(3) 0.0324(9) Uani 1 1 d . U . . .
H20A H 0.2383 0.8068 0.0950 0.039 Uiso 1 1 calc R U . . .
H20B H 0.1970 0.7227 0.0334 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3206(3) 0.5427(6) -0.0997(3) 0.0315(9) Uani 1 1 d . U . . .
H14 H 0.3041 0.6153 -0.1287 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1871(3) 0.5208(6) -0.0782(3) 0.0342(11) Uani 1 1 d . U . . .
H18A H 0.1598 0.4652 -0.0513 0.051 Uiso 1 1 calc R U . . .
H18B H 0.1833 0.6179 -0.0672 0.051 Uiso 1 1 calc R U . . .
H18C H 0.1657 0.5069 -0.1236 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1983(3) 0.1992(5) -0.0142(2) 0.0242(8) Uani 1 1 d . U . . .
C21 C 0.2875(3) 0.8359(6) 0.0138(3) 0.0386(9) Uani 1 1 d . U . . .
H21A H 0.2738 0.9342 0.0142 0.046 Uiso 1 1 calc R U . . .
H21B H 0.2773 0.8016 -0.0310 0.046 Uiso 1 1 calc R U . . .
C30 C 0.0305(3) 0.6510(6) 0.0644(3) 0.0369(11) Uani 1 1 d . U . . .
H30A H -0.0239 0.6530 0.0532 0.055 Uiso 1 1 calc R U . . .
H30B H 0.0495 0.7449 0.0709 0.055 Uiso 1 1 calc R U . . .
H30C H 0.0512 0.6079 0.0294 0.055 Uiso 1 1 calc R U . . .
C1 C 0.0960(3) -0.0039(6) -0.0810(3) 0.0338(9) Uani 1 1 d . U . . .
H1 H 0.0604 -0.0655 -0.1035 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1008(3) 0.0172(5) -0.0148(3) 0.0288(8) Uani 1 1 d . U . . .
H6 H 0.0693 -0.0338 0.0079 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1453(3) 0.0687(6) -0.1135(3) 0.0336(9) Uani 1 1 d . U . . .
H2 H 0.1450 0.0506 -0.1578 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3700(3) 0.8134(6) 0.0445(3) 0.0391(9) Uani 1 1 d . U . . .
H22A H 0.4029 0.8242 0.0122 0.047 Uiso 1 1 calc R U . . .
H22B H 0.3856 0.8790 0.0801 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2093(3) 0.1136(5) 0.1995(2) 0.0278(8) Uani 1 1 d . U . . .
C19 C 0.3990(3) 0.2020(6) 0.0292(3) 0.0358(11) Uani 1 1 d . U . . .
H19A H 0.4522 0.1890 0.0290 0.054 Uiso 1 1 calc R U . . .
H19B H 0.3912 0.2199 0.0732 0.054 Uiso 1 1 calc R U . . .
H19C H 0.3718 0.1190 0.0128 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4206(3) 0.3925(5) -0.0487(3) 0.0317(9) Uani 1 1 d . U . . .
H16 H 0.4710 0.3638 -0.0436 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3718(3) 0.6654(5) 0.0696(3) 0.0295(8) Uani 1 1 d . U . . .
H23A H 0.3890 0.6019 0.0386 0.035 Uiso 1 1 calc R U . . .
H23B H 0.4059 0.6579 0.1114 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3749(3) 0.3979(5) 0.1901(3) 0.0316(9) Uani 1 1 d . U . . .
H24A H 0.3794 0.3008 0.2041 0.038 Uiso 1 1 calc R U . . .
H24B H 0.4134 0.4122 0.1629 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2826(3) 0.0324(6) 0.2129(3) 0.0373(11) Uani 1 1 d . U . . .
H10A H 0.2865 -0.0151 0.2543 0.056 Uiso 1 1 calc R U . . .
H10B H 0.2834 -0.0351 0.1786 0.056 Uiso 1 1 calc R U . . .
H10C H 0.3246 0.0956 0.2143 0.056 Uiso 1 1 calc R U . . .
C29 C 0.0193(3) 0.3670(6) 0.1292(3) 0.0382(11) Uani 1 1 d . U . . .
H29A H -0.0350 0.3722 0.1174 0.057 Uiso 1 1 calc R U . . .
H29B H 0.0398 0.3217 0.0946 0.057 Uiso 1 1 calc R U . . .
H29C H 0.0325 0.3142 0.1691 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3955(3) 0.5021(6) -0.0907(3) 0.0329(9) Uani 1 1 d . U . . .
H15 H 0.4294 0.5484 -0.1128 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2028(3) 0.2135(6) 0.2548(3) 0.0341(11) Uani 1 1 d . U . . .
H11A H 0.2062 0.1621 0.2951 0.051 Uiso 1 1 calc R U . . .
H11B H 0.2433 0.2807 0.2588 0.051 Uiso 1 1 calc R U . . .
H11C H 0.1549 0.2613 0.2457 0.051 Uiso 1 1 calc R U . . .
C3 C 0.1942(3) 0.1661(5) -0.0822(3) 0.0293(8) Uani 1 1 d . U . . .
H3 H 0.2262 0.2129 -0.1060 0.035 Uiso 1 1 calc R U . . .
C31 C 0.0119(4) 0.6327(7) 0.2058(3) 0.0454(12) Uani 1 1 d . U . . .
H31A H -0.0421 0.6328 0.1914 0.068 Uiso 1 1 calc R U . . .
H31B H 0.0240 0.5815 0.2463 0.068 Uiso 1 1 calc R U . . .
H31C H 0.0296 0.7274 0.2126 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3656(5) 0.6803(8) 0.2579(4) 0.0640(15) Uani 1 1 d . U . . .
H26A H 0.3789 0.7260 0.2201 0.096 Uiso 1 1 calc R U . . .
H26B H 0.3113 0.6748 0.2534 0.096 Uiso 1 1 calc R U . . .
H26C H 0.3856 0.7327 0.2966 0.096 Uiso 1 1 calc R U . . .
C25 C 0.5106(4) 0.5375(7) 0.2769(3) 0.0434(6) Uani 1 1 d . U . . .
H25A H 0.5232 0.5773 0.2375 0.065 Uiso 1 1 calc R U . . .
H25B H 0.5241 0.6020 0.3126 0.065 Uiso 1 1 calc R U . . .
H25C H 0.5380 0.4515 0.2868 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3774(4) 0.4260(7) 0.3375(3) 0.0446(6) Uani 1 1 d . U . . .
H27A H 0.3951 0.4843 0.3748 0.067 Uiso 1 1 calc R U . . .
H27B H 0.3230 0.4196 0.3310 0.067 Uiso 1 1 calc R U . . .
H27C H 0.3990 0.3341 0.3449 0.067 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
Y N2 2.315(4) . ?
Y O2 2.377(3) . ?
Y C28 2.397(5) . ?
Y C24 2.403(6) . ?
Y N1 2.406(4) . ?
Si1 C28 1.837(6) . ?
Si1 C29 1.869(6) . ?
Si1 C30 1.874(6) . ?
Si1 C31 1.874(6) . ?
Si2 C27 1.820(7) . ?
Si2 C24 1.838(6) . ?
Si2 C26 1.847(8) . ?
Si2 C25 1.873(6) . ?
O1 C7 1.359(6) . ?
O1 C8 1.440(6) . ?
O2 C20 1.453(6) . ?
O2 C23 1.462(6) . ?
N2 C4 1.368(6) . ?
N2 C12 1.437(6) . ?
N1 C7 1.298(6) . ?
N1 C9 1.500(6) . ?
C5 C6 1.415(7) . ?
C5 C4 1.425(6) . ?
C5 C7 1.447(7) . ?
C12 C17 1.391(7) . ?
C12 C13 1.417(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C13 C14 1.388(7) . ?
C13 C18 1.502(8) . ?
C8 C9 1.524(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 C16 1.403(7) . ?
C17 C19 1.505(7) . ?
C20 C21 1.489(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C14 C15 1.377(8) . ?
C14 H14 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 C3 1.430(7) . ?
C21 C22 1.516(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C1 C6 1.371(7) . ?
C1 C2 1.383(8) . ?
C1 H1 0.9300 . ?
C6 H6 0.9300 . ?
C2 C3 1.362(7) . ?
C2 H2 0.9300 . ?
C22 C23 1.504(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C9 C10 1.507(8) . ?
C9 C11 1.508(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 C15 1.383(8) . ?
C16 H16 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 H3 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Y O2 94.35(12) . . ?
N2 Y C28 130.26(16) . . ?
O2 Y C28 87.49(14) . . ?
N2 Y C24 117.85(16) . . ?
O2 Y C24 89.57(16) . . ?
C28 Y C24 111.86(18) . . ?
N2 Y N1 75.61(12) . . ?
O2 Y N1 168.85(13) . . ?
C28 Y N1 95.27(15) . . ?
C24 Y N1 99.36(16) . . ?
C28 Si1 C29 110.7(3) . . ?
C28 Si1 C30 110.5(3) . . ?
C29 Si1 C30 108.9(3) . . ?
C28 Si1 C31 113.1(3) . . ?
C29 Si1 C31 106.9(3) . . ?
C30 Si1 C31 106.5(3) . . ?
C27 Si2 C24 113.0(3) . . ?
C27 Si2 C26 105.5(4) . . ?
C24 Si2 C26 112.1(3) . . ?
C27 Si2 C25 112.2(3) . . ?
C24 Si2 C25 111.2(3) . . ?
C26 Si2 C25 102.2(3) . . ?
C7 O1 C8 105.9(4) . . ?
C20 O2 C23 108.6(4) . . ?
C20 O2 Y 126.8(3) . . ?
C23 O2 Y 124.6(3) . . ?
C4 N2 C12 116.2(4) . . ?
C4 N2 Y 133.8(3) . . ?
C12 N2 Y 109.9(3) . . ?
C7 N1 C9 107.0(4) . . ?
C7 N1 Y 126.4(3) . . ?
C9 N1 Y 126.4(3) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 C7 117.0(4) . . ?
C4 C5 C7 122.5(5) . . ?
N1 C7 O1 115.7(4) . . ?
N1 C7 C5 130.2(4) . . ?
O1 C7 C5 114.0(4) . . ?
C17 C12 C13 120.1(4) . . ?
C17 C12 N2 119.6(4) . . ?
C13 C12 N2 120.2(4) . . ?
Si1 C28 Y 130.3(3) . . ?
Si1 C28 H28A 104.7 . . ?
Y C28 H28A 104.7 . . ?
Si1 C28 H28B 104.7 . . ?
Y C28 H28B 104.7 . . ?
H28A C28 H28B 105.7 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 C18 120.6(5) . . ?
C12 C13 C18 120.6(4) . . ?
O1 C8 C9 104.4(4) . . ?
O1 C8 H8A 110.9 . . ?
C9 C8 H8A 110.9 . . ?
O1 C8 H8B 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C12 C17 C16 119.5(5) . . ?
C12 C17 C19 121.7(5) . . ?
C16 C17 C19 118.8(5) . . ?
O2 C20 C21 105.5(4) . . ?
O2 C20 H20A 110.6 . . ?
C21 C20 H20A 110.6 . . ?
O2 C20 H20B 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.8 . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C4 C5 122.6(4) . . ?
N2 C4 C3 122.2(4) . . ?
C5 C4 C3 115.2(4) . . ?
C20 C21 C22 102.8(5) . . ?
C20 C21 H21A 111.2 . . ?
C22 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C22 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
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 . . ?
C6 C1 C2 118.4(5) . . ?
C6 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C1 C6 C5 121.9(5) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C23 C22 C21 103.9(5) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
N1 C9 C10 108.4(4) . . ?
N1 C9 C11 112.5(4) . . ?
C10 C9 C11 111.4(5) . . ?
N1 C9 C8 101.0(4) . . ?
C10 C9 C8 111.2(5) . . ?
C11 C9 C8 111.9(4) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
O2 C23 C22 106.2(4) . . ?
O2 C23 H23A 110.5 . . ?
C22 C23 H23A 110.5 . . ?
O2 C23 H23B 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
Si2 C24 Y 127.1(3) . . ?
Si2 C24 H24A 105.5 . . ?
Y C24 H24A 105.5 . . ?
Si2 C24 H24B 105.5 . . ?
Y C24 H24B 105.5 . . ?
H24A C24 H24B 106.1 . . ?
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 . . ?
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 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C3 C4 122.6(5) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 . . ?
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 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C9 N1 C7 O1 8.5(6) . . . . ?
Y N1 C7 O1 -167.1(3) . . . . ?
C9 N1 C7 C5 -166.8(5) . . . . ?
Y N1 C7 C5 17.7(8) . . . . ?
C8 O1 C7 N1 7.9(6) . . . . ?
C8 O1 C7 C5 -176.1(4) . . . . ?
C6 C5 C7 N1 -177.5(5) . . . . ?
C4 C5 C7 N1 11.0(8) . . . . ?
C6 C5 C7 O1 7.2(7) . . . . ?
C4 C5 C7 O1 -164.2(4) . . . . ?
C4 N2 C12 C17 -99.0(5) . . . . ?
Y N2 C12 C17 84.3(5) . . . . ?
C4 N2 C12 C13 84.3(6) . . . . ?
Y N2 C12 C13 -92.3(5) . . . . ?
C29 Si1 C28 Y 47.3(4) . . . . ?
C30 Si1 C28 Y -73.5(4) . . . . ?
C31 Si1 C28 Y 167.2(3) . . . . ?
C17 C12 C13 C14 -0.7(7) . . . . ?
N2 C12 C13 C14 175.9(4) . . . . ?
C17 C12 C13 C18 177.7(5) . . . . ?
N2 C12 C13 C18 -5.7(7) . . . . ?
C7 O1 C8 C9 -20.2(5) . . . . ?
C13 C12 C17 C16 0.3(7) . . . . ?
N2 C12 C17 C16 -176.3(4) . . . . ?
C13 C12 C17 C19 -176.3(5) . . . . ?
N2 C12 C17 C19 7.0(7) . . . . ?
C23 O2 C20 C21 21.4(6) . . . . ?
Y O2 C20 C21 -158.6(3) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C18 C13 C14 C15 -178.5(5) . . . . ?
C12 N2 C4 C5 171.7(5) . . . . ?
Y N2 C4 C5 -12.7(7) . . . . ?
C12 N2 C4 C3 -6.9(7) . . . . ?
Y N2 C4 C3 168.7(4) . . . . ?
C6 C5 C4 N2 174.2(5) . . . . ?
C7 C5 C4 N2 -14.6(8) . . . . ?
C6 C5 C4 C3 -7.1(7) . . . . ?
C7 C5 C4 C3 164.1(5) . . . . ?
O2 C20 C21 C22 -34.5(6) . . . . ?
C2 C1 C6 C5 2.5(8) . . . . ?
C4 C5 C6 C1 3.5(8) . . . . ?
C7 C5 C6 C1 -168.2(5) . . . . ?
C6 C1 C2 C3 -4.4(9) . . . . ?
C20 C21 C22 C23 34.4(6) . . . . ?
C7 N1 C9 C10 97.0(5) . . . . ?
Y N1 C9 C10 -87.4(5) . . . . ?
C7 N1 C9 C11 -139.3(5) . . . . ?
Y N1 C9 C11 36.2(6) . . . . ?
C7 N1 C9 C8 -19.9(5) . . . . ?
Y N1 C9 C8 155.7(3) . . . . ?
O1 C8 C9 N1 23.9(5) . . . . ?
O1 C8 C9 C10 -91.0(5) . . . . ?
O1 C8 C9 C11 143.7(4) . . . . ?
C12 C17 C16 C15 0.9(8) . . . . ?
C19 C17 C16 C15 177.6(5) . . . . ?
C20 O2 C23 C22 0.7(6) . . . . ?
Y O2 C23 C22 -179.2(3) . . . . ?
C21 C22 C23 O2 -22.0(6) . . . . ?
C27 Si2 C24 Y 87.2(4) . . . . ?
C26 Si2 C24 Y -31.9(5) . . . . ?
C25 Si2 C24 Y -145.5(3) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C17 C16 C15 C14 -1.7(8) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
N2 C4 C3 C2 -175.9(5) . . . . ?
C5 C4 C3 C2 5.4(8) . . . . ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -3.558
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_Y-iPrPh-2Me
_database_code_depnum_ccdc_archive 'CCDC 1880487'
_audit_update_record             
;
2018-11-21 deposited with the CCDC.
2019-01-15 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 H59 N2 O2 Si2 Y'
_chemical_formula_weight         684.93

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4347(8)
_cell_length_b                   19.9397(15)
_cell_length_c                   18.8679(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.374(3)
_cell_angle_gamma                90
_cell_volume                     3908.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      26.07

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             1464
_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    1.583
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(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            28036
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         26.072
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7653
_reflns_number_gt                6026
_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)+(0.1023P)²+20.0821P] 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         7653
_refine_ls_number_parameters     379
_refine_ls_number_restraints     2394
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2201
_refine_ls_wR_factor_gt          0.2004
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      0.993
_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
Y Y 0.53249(5) 0.35089(2) 0.74040(2) 0.02386(18) Uani 1 1 d . U . . .
Si2 Si 0.63420(16) 0.26549(8) 0.57337(8) 0.0328(4) Uani 1 1 d . U . . .
Si1 Si 0.6412(2) 0.25286(10) 0.90769(10) 0.0479(4) Uani 1 1 d . U . . .
O2 O 0.7366(4) 0.4040(2) 0.7261(2) 0.0356(9) Uani 1 1 d . U . . .
N2 N 0.4147(4) 0.4403(2) 0.7792(2) 0.0249(9) Uani 1 1 d . U . . .
O1 O 0.1400(4) 0.2864(2) 0.8092(2) 0.0422(10) Uani 1 1 d . U . . .
N1 N 0.3219(4) 0.3052(2) 0.7573(2) 0.0297(10) Uani 1 1 d . U . . .
C5 C 0.2380(5) 0.3901(3) 0.8371(3) 0.0331(9) Uani 1 1 d . U . . .
C4 C 0.3138(5) 0.4460(3) 0.8196(3) 0.0332(9) Uani 1 1 d . U . . .
C12 C 0.4732(5) 0.5012(3) 0.7582(3) 0.0338(9) Uani 1 1 d . U . . .
C6 C 0.1440(6) 0.3976(3) 0.8854(3) 0.0365(10) Uani 1 1 d . U . . .
H6 H 0.0983 0.3591 0.8986 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4430(6) 0.5255(3) 0.6884(3) 0.0363(9) Uani 1 1 d . U . . .
C24 C 0.5291(6) 0.3238(3) 0.6167(3) 0.0369(9) Uani 1 1 d . U . . .
H28A H 0.4403 0.3082 0.6025 0.044 Uiso 1 1 calc R U . . .
H28B H 0.5378 0.3673 0.5923 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2429(6) 0.3263(3) 0.8002(3) 0.0345(9) Uani 1 1 d . U . . .
C3 C 0.2759(6) 0.5093(3) 0.8468(3) 0.0370(9) Uani 1 1 d . U . . .
H3 H 0.3179 0.5488 0.8329 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5079(6) 0.5817(3) 0.6660(3) 0.0393(10) Uani 1 1 d . U . . .
H16 H 0.4895 0.5982 0.6189 0.047 Uiso 1 1 calc R U . . .
C2 C 0.1805(6) 0.5150(3) 0.8924(3) 0.0401(10) Uani 1 1 d . U . . .
H2 H 0.1586 0.5580 0.9092 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5646(6) 0.5352(3) 0.8059(3) 0.0384(9) Uani 1 1 d . U . . .
C1 C 0.1159(6) 0.4584(3) 0.9142(3) 0.0386(10) Uani 1 1 d . U . . .
H1 H 0.0542 0.4620 0.9480 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5996(6) 0.6138(3) 0.7126(4) 0.0421(10) Uani 1 1 d . U . . .
H15 H 0.6442 0.6517 0.6968 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3390(6) 0.4928(3) 0.6382(3) 0.0400(9) Uani 1 1 d . U . . .
H18 H 0.3293 0.4454 0.6542 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6467(6) 0.2678(3) 0.8124(3) 0.0404(10) Uani 1 1 d . U . . .
H32A H 0.6236 0.2245 0.7892 0.048 Uiso 1 1 calc R U . . .
H32B H 0.7388 0.2752 0.8060 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5816(7) 0.1761(3) 0.5768(4) 0.0481(15) Uani 1 1 d . U . . .
H30A H 0.6411 0.1478 0.5530 0.072 Uiso 1 1 calc R U . . .
H30B H 0.5813 0.1621 0.6265 0.072 Uiso 1 1 calc R U . . .
H30C H 0.4947 0.1717 0.5527 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5945(6) 0.5137(3) 0.8822(4) 0.0440(10) Uani 1 1 d . U . . .
H21 H 0.5375 0.4749 0.8912 0.053 Uiso 1 1 calc R U . . .
C35 C 0.7480(6) 0.4541(3) 0.6701(4) 0.0440(10) Uani 1 1 d . U . . .
H24A H 0.6780 0.4877 0.6698 0.053 Uiso 1 1 calc R U . . .
H24B H 0.7443 0.4325 0.6227 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3662(7) 0.4912(4) 0.5607(4) 0.0479(14) Uani 1 1 d . U . . .
H20A H 0.2945 0.4693 0.5324 0.072 Uiso 1 1 calc R U . . .
H20B H 0.3761 0.5371 0.5436 0.072 Uiso 1 1 calc R U . . .
H20C H 0.4457 0.4660 0.5561 0.072 Uiso 1 1 calc R U . . .
C32 C 0.8664(6) 0.3875(3) 0.7575(4) 0.0441(11) Uani 1 1 d . U . . .
H27A H 0.8882 0.3406 0.7463 0.053 Uiso 1 1 calc R U . . .
H27B H 0.8722 0.3928 0.8098 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6257(6) 0.5915(3) 0.7804(4) 0.0412(10) Uani 1 1 d . U . . .
H14 H 0.6874 0.6148 0.8114 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8036(7) 0.2665(4) 0.6165(4) 0.0489(15) Uani 1 1 d . U . . .
H31A H 0.8561 0.2349 0.5919 0.073 Uiso 1 1 calc R U . . .
H31B H 0.8393 0.3118 0.6136 0.073 Uiso 1 1 calc R U . . .
H31C H 0.8039 0.2534 0.6666 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6456(7) 0.2871(4) 0.4768(3) 0.0509(15) Uani 1 1 d . U . . .
H29A H 0.7022 0.2548 0.4559 0.076 Uiso 1 1 calc R U . . .
H29B H 0.5596 0.2851 0.4510 0.076 Uiso 1 1 calc R U . . .
H29C H 0.6807 0.3324 0.4733 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2107(6) 0.5287(4) 0.6447(4) 0.0508(14) Uani 1 1 d . U . . .
H19A H 0.1928 0.5299 0.6947 0.076 Uiso 1 1 calc R U . . .
H19B H 0.2159 0.5747 0.6267 0.076 Uiso 1 1 calc R U . . .
H19C H 0.1415 0.5046 0.6167 0.076 Uiso 1 1 calc R U . . .
C22 C 0.5690(7) 0.5703(4) 0.9359(4) 0.0528(14) Uani 1 1 d . U . . .
H22A H 0.5898 0.5540 0.9846 0.079 Uiso 1 1 calc R U . . .
H22B H 0.6230 0.6092 0.9275 0.079 Uiso 1 1 calc R U . . .
H22C H 0.4781 0.5834 0.9293 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2629(6) 0.2427(3) 0.7241(4) 0.0440(11) Uani 1 1 d . U . . .
C8 C 0.1673(7) 0.2236(3) 0.7769(4) 0.0477(12) Uani 1 1 d . U . . .
H8A H 0.0884 0.2036 0.7523 0.057 Uiso 1 1 calc R U . . .
H8B H 0.2058 0.1914 0.8127 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1908(8) 0.2620(4) 0.6527(4) 0.0617(16) Uani 1 1 d . U . . .
H10A H 0.1513 0.2220 0.6299 0.092 Uiso 1 1 calc R U . . .
H10B H 0.1237 0.2948 0.6606 0.092 Uiso 1 1 calc R U . . .
H10C H 0.2514 0.2817 0.6218 0.092 Uiso 1 1 calc R U . . .
C23 C 0.7333(8) 0.4907(4) 0.8965(4) 0.0596(16) Uani 1 1 d . U . . .
H23A H 0.7498 0.4771 0.9464 0.089 Uiso 1 1 calc R U . . .
H23B H 0.7486 0.4526 0.8656 0.089 Uiso 1 1 calc R U . . .
H23C H 0.7911 0.5276 0.8867 0.089 Uiso 1 1 calc R U . . .
C33 C 0.9567(7) 0.4350(4) 0.7259(4) 0.0570(12) Uani 1 1 d . U . . .
H26A H 1.0160 0.4557 0.7637 0.068 Uiso 1 1 calc R U . . .
H26B H 1.0083 0.4111 0.6924 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3622(8) 0.1886(4) 0.7169(5) 0.0640(16) Uani 1 1 d . U . . .
H11A H 0.3202 0.1487 0.6951 0.096 Uiso 1 1 calc R U . . .
H11B H 0.4272 0.2049 0.6868 0.096 Uiso 1 1 calc R U . . .
H11C H 0.4036 0.1771 0.7641 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8763(7) 0.4863(4) 0.6885(5) 0.0585(12) Uani 1 1 d . U . . .
H25A H 0.9141 0.5008 0.6448 0.070 Uiso 1 1 calc R U . . .
H25B H 0.8678 0.5258 0.7194 0.070 Uiso 1 1 calc R U . . .
C29 C 0.7028(8) 0.1699(4) 0.9414(4) 0.0526(7) Uani 1 1 d . U . . .
H33A H 0.7866 0.1611 0.9238 0.079 Uiso 1 1 calc R U . . .
H33B H 0.7122 0.1703 0.9935 0.079 Uiso 1 1 calc R U . . .
H33C H 0.6419 0.1346 0.9245 0.079 Uiso 1 1 calc R U . . .
C31 C 0.4866(7) 0.2717(4) 0.9386(4) 0.0527(7) Uani 1 1 d . U . . .
H34A H 0.4896 0.2628 0.9898 0.079 Uiso 1 1 calc R U . . .
H34B H 0.4660 0.3191 0.9295 0.079 Uiso 1 1 calc R U . . .
H34C H 0.4204 0.2436 0.9132 0.079 Uiso 1 1 calc R U . . .
C30 C 0.7578(11) 0.3126(5) 0.9611(5) 0.087(2) Uani 1 1 d . U . . .
H35A H 0.8452 0.3056 0.9475 0.130 Uiso 1 1 calc R U . . .
H35B H 0.7316 0.3591 0.9511 0.130 Uiso 1 1 calc R U . . .
H35C H 0.7562 0.3036 1.0121 0.130 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
Y N2 2.322(4) . ?
Y C28 2.389(6) . ?
Y C24 2.392(6) . ?
Y O2 2.416(4) . ?
Y N1 2.427(4) . ?
Si2 C24 1.842(6) . ?
Si2 C25 1.867(7) . ?
Si2 C27 1.876(7) . ?
Si2 C26 1.887(6) . ?
Si1 C31 1.805(7) . ?
Si1 C28 1.828(6) . ?
Si1 C29 1.865(7) . ?
Si1 C30 1.920(10) . ?
O2 C32 1.464(7) . ?
O2 C35 1.467(7) . ?
N2 C4 1.361(7) . ?
N2 C12 1.433(7) . ?
O1 C7 1.360(7) . ?
O1 C8 1.433(8) . ?
N1 C7 1.279(7) . ?
N1 C9 1.502(7) . ?
C5 C6 1.408(8) . ?
C5 C4 1.423(8) . ?
C5 C7 1.454(8) . ?
C4 C3 1.431(8) . ?
C12 C17 1.410(8) . ?
C12 C13 1.420(8) . ?
C6 C1 1.371(9) . ?
C6 H6 0.9500 . ?
C17 C16 1.397(8) . ?
C17 C18 1.518(9) . ?
C24 H28A 0.9900 . ?
C24 H28B 0.9900 . ?
C3 C2 1.380(8) . ?
C3 H3 0.9500 . ?
C16 C15 1.393(9) . ?
C16 H16 0.9500 . ?
C2 C1 1.395(9) . ?
C2 H2 0.9500 . ?
C13 C14 1.399(9) . ?
C13 C21 1.507(9) . ?
C1 H1 0.9500 . ?
C15 C14 1.358(9) . ?
C15 H15 0.9500 . ?
C18 C20 1.517(9) . ?
C18 C19 1.533(9) . ?
C18 H18 1.0000 . ?
C28 H32A 0.9900 . ?
C28 H32B 0.9900 . ?
C25 H30A 0.9800 . ?
C25 H30B 0.9800 . ?
C25 H30C 0.9800 . ?
C21 C23 1.519(10) . ?
C21 C22 1.557(9) . ?
C21 H21 1.0000 . ?
C35 C34 1.495(10) . ?
C35 H24A 0.9900 . ?
C35 H24B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C32 C33 1.498(10) . ?
C32 H27A 0.9900 . ?
C32 H27B 0.9900 . ?
C14 H14 0.9500 . ?
C27 H31A 0.9800 . ?
C27 H31B 0.9800 . ?
C27 H31C 0.9800 . ?
C26 H29A 0.9800 . ?
C26 H29B 0.9800 . ?
C26 H29C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 C11 1.510(10) . ?
C9 C8 1.522(9) . ?
C9 C10 1.530(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C33 C34 1.461(10) . ?
C33 H26A 0.9900 . ?
C33 H26B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C34 H25A 0.9900 . ?
C34 H25B 0.9900 . ?
C29 H33A 0.9800 . ?
C29 H33B 0.9800 . ?
C29 H33C 0.9800 . ?
C31 H34A 0.9800 . ?
C31 H34B 0.9800 . ?
C31 H34C 0.9800 . ?
C30 H35A 0.9800 . ?
C30 H35B 0.9800 . ?
C30 H35C 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 Y C28 127.10(18) . . ?
N2 Y C24 121.39(18) . . ?
C28 Y C24 111.1(2) . . ?
N2 Y O2 101.36(14) . . ?
C28 Y O2 88.25(18) . . ?
C24 Y O2 85.55(18) . . ?
N2 Y N1 74.59(15) . . ?
C28 Y N1 94.29(19) . . ?
C24 Y N1 96.46(18) . . ?
O2 Y N1 175.94(14) . . ?
C24 Si2 C25 113.5(3) . . ?
C24 Si2 C27 112.1(3) . . ?
C25 Si2 C27 105.3(3) . . ?
C24 Si2 C26 112.3(3) . . ?
C25 Si2 C26 107.2(3) . . ?
C27 Si2 C26 105.9(3) . . ?
C31 Si1 C28 113.2(3) . . ?
C31 Si1 C29 111.4(3) . . ?
C28 Si1 C29 116.0(3) . . ?
C31 Si1 C30 104.0(5) . . ?
C28 Si1 C30 109.8(4) . . ?
C29 Si1 C30 101.0(4) . . ?
C32 O2 C35 108.0(4) . . ?
C32 O2 Y 130.4(3) . . ?
C35 O2 Y 120.7(3) . . ?
C4 N2 C12 117.1(4) . . ?
C4 N2 Y 134.5(3) . . ?
C12 N2 Y 108.2(3) . . ?
C7 O1 C8 105.5(5) . . ?
C7 N1 C9 105.9(5) . . ?
C7 N1 Y 127.2(4) . . ?
C9 N1 Y 126.7(4) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 C7 117.4(5) . . ?
C4 C5 C7 121.9(5) . . ?
N2 C4 C5 122.7(5) . . ?
N2 C4 C3 121.9(5) . . ?
C5 C4 C3 115.4(5) . . ?
C17 C12 C13 120.4(5) . . ?
C17 C12 N2 119.0(5) . . ?
C13 C12 N2 120.5(5) . . ?
C1 C6 C5 122.5(6) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C16 C17 C12 119.0(6) . . ?
C16 C17 C18 119.7(5) . . ?
C12 C17 C18 121.3(5) . . ?
Si2 C24 Y 128.3(3) . . ?
Si2 C24 H28A 105.2 . . ?
Y C24 H28A 105.2 . . ?
Si2 C24 H28B 105.2 . . ?
Y C24 H28B 105.2 . . ?
H28A C24 H28B 105.9 . . ?
N1 C7 O1 116.7(5) . . ?
N1 C7 C5 130.2(5) . . ?
O1 C7 C5 112.9(5) . . ?
C2 C3 C4 122.3(6) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C15 C16 C17 120.1(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C14 C13 C12 117.7(6) . . ?
C14 C13 C21 119.8(6) . . ?
C12 C13 C21 122.5(5) . . ?
C6 C1 C2 118.1(5) . . ?
C6 C1 H1 121.0 . . ?
C2 C1 H1 121.0 . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C20 C18 C17 115.0(5) . . ?
C20 C18 C19 109.3(5) . . ?
C17 C18 C19 109.2(5) . . ?
C20 C18 H18 107.7 . . ?
C17 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
Si1 C28 Y 127.8(3) . . ?
Si1 C28 H32A 105.4 . . ?
Y C28 H32A 105.4 . . ?
Si1 C28 H32B 105.4 . . ?
Y C28 H32B 105.4 . . ?
H32A C28 H32B 106.0 . . ?
Si2 C25 H30A 109.5 . . ?
Si2 C25 H30B 109.5 . . ?
H30A C25 H30B 109.5 . . ?
Si2 C25 H30C 109.5 . . ?
H30A C25 H30C 109.5 . . ?
H30B C25 H30C 109.5 . . ?
C13 C21 C23 111.4(6) . . ?
C13 C21 C22 112.5(6) . . ?
C23 C21 C22 108.7(6) . . ?
C13 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
O2 C35 C34 104.8(5) . . ?
O2 C35 H24A 110.8 . . ?
C34 C35 H24A 110.8 . . ?
O2 C35 H24B 110.8 . . ?
C34 C35 H24B 110.8 . . ?
H24A C35 H24B 108.9 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C32 C33 106.9(5) . . ?
O2 C32 H27A 110.3 . . ?
C33 C32 H27A 110.4 . . ?
O2 C32 H27B 110.4 . . ?
C33 C32 H27B 110.3 . . ?
H27A C32 H27B 108.6 . . ?
C15 C14 C13 122.0(6) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
Si2 C27 H31A 109.5 . . ?
Si2 C27 H31B 109.5 . . ?
H31A C27 H31B 109.5 . . ?
Si2 C27 H31C 109.5 . . ?
H31A C27 H31C 109.5 . . ?
H31B C27 H31C 109.5 . . ?
Si2 C26 H29A 109.5 . . ?
Si2 C26 H29B 109.5 . . ?
H29A C26 H29B 109.5 . . ?
Si2 C26 H29C 109.5 . . ?
H29A C26 H29C 109.5 . . ?
H29B C26 H29C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
N1 C9 C11 111.8(6) . . ?
N1 C9 C8 101.7(5) . . ?
C11 C9 C8 112.2(6) . . ?
N1 C9 C10 107.8(5) . . ?
C11 C9 C10 112.7(6) . . ?
C8 C9 C10 110.0(6) . . ?
O1 C8 C9 103.2(5) . . ?
O1 C8 H8A 111.1 . . ?
C9 C8 H8A 111.1 . . ?
O1 C8 H8B 111.1 . . ?
C9 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C33 C32 106.2(6) . . ?
C34 C33 H26A 110.5 . . ?
C32 C33 H26A 110.5 . . ?
C34 C33 H26B 110.5 . . ?
C32 C33 H26B 110.5 . . ?
H26A C33 H26B 108.7 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C33 C34 C35 105.9(6) . . ?
C33 C34 H25A 110.6 . . ?
C35 C34 H25A 110.6 . . ?
C33 C34 H25B 110.6 . . ?
C35 C34 H25B 110.6 . . ?
H25A C34 H25B 108.7 . . ?
Si1 C29 H33A 109.5 . . ?
Si1 C29 H33B 109.5 . . ?
H33A C29 H33B 109.5 . . ?
Si1 C29 H33C 109.5 . . ?
H33A C29 H33C 109.5 . . ?
H33B C29 H33C 109.5 . . ?
Si1 C31 H34A 109.5 . . ?
Si1 C31 H34B 109.5 . . ?
H34A C31 H34B 109.5 . . ?
Si1 C31 H34C 109.5 . . ?
H34A C31 H34C 109.5 . . ?
H34B C31 H34C 109.5 . . ?
Si1 C30 H35A 109.5 . . ?
Si1 C30 H35B 109.5 . . ?
H35A C30 H35B 109.5 . . ?
Si1 C30 H35C 109.5 . . ?
H35A C30 H35C 109.5 . . ?
H35B C30 H35C 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
C12 N2 C4 C5 172.6(5) . . . . ?
Y N2 C4 C5 -13.2(8) . . . . ?
C12 N2 C4 C3 -6.7(8) . . . . ?
Y N2 C4 C3 167.5(4) . . . . ?
C6 C5 C4 N2 172.9(5) . . . . ?
C7 C5 C4 N2 -14.6(9) . . . . ?
C6 C5 C4 C3 -7.7(8) . . . . ?
C7 C5 C4 C3 164.7(5) . . . . ?
C4 N2 C12 C17 -101.5(6) . . . . ?
Y N2 C12 C17 82.8(5) . . . . ?
C4 N2 C12 C13 81.2(7) . . . . ?
Y N2 C12 C13 -94.5(5) . . . . ?
C4 C5 C6 C1 3.9(9) . . . . ?
C7 C5 C6 C1 -168.9(6) . . . . ?
C13 C12 C17 C16 2.5(9) . . . . ?
N2 C12 C17 C16 -174.8(5) . . . . ?
C13 C12 C17 C18 -175.7(5) . . . . ?
N2 C12 C17 C18 7.0(8) . . . . ?
C25 Si2 C24 Y 83.0(4) . . . . ?
C27 Si2 C24 Y -36.1(5) . . . . ?
C26 Si2 C24 Y -155.3(4) . . . . ?
C9 N1 C7 O1 5.7(7) . . . . ?
Y N1 C7 O1 -169.4(4) . . . . ?
C9 N1 C7 C5 -167.8(6) . . . . ?
Y N1 C7 C5 17.0(9) . . . . ?
C8 O1 C7 N1 11.9(7) . . . . ?
C8 O1 C7 C5 -173.5(5) . . . . ?
C6 C5 C7 N1 -175.7(6) . . . . ?
C4 C5 C7 N1 11.7(10) . . . . ?
C6 C5 C7 O1 10.6(8) . . . . ?
C4 C5 C7 O1 -162.1(5) . . . . ?
N2 C4 C3 C2 -174.7(6) . . . . ?
C5 C4 C3 C2 6.0(9) . . . . ?
C12 C17 C16 C15 -1.0(9) . . . . ?
C18 C17 C16 C15 177.2(6) . . . . ?
C4 C3 C2 C1 -0.1(10) . . . . ?
C17 C12 C13 C14 -2.1(9) . . . . ?
N2 C12 C13 C14 175.1(5) . . . . ?
C17 C12 C13 C21 176.4(6) . . . . ?
N2 C12 C13 C21 -6.4(9) . . . . ?
C5 C6 C1 C2 2.2(9) . . . . ?
C3 C2 C1 C6 -4.1(9) . . . . ?
C17 C16 C15 C14 -0.9(9) . . . . ?
C16 C17 C18 C20 37.6(8) . . . . ?
C12 C17 C18 C20 -144.2(6) . . . . ?
C16 C17 C18 C19 -85.6(7) . . . . ?
C12 C17 C18 C19 92.6(7) . . . . ?
C31 Si1 C28 Y 32.0(5) . . . . ?
C29 Si1 C28 Y 162.6(4) . . . . ?
C30 Si1 C28 Y -83.8(5) . . . . ?
C14 C13 C21 C23 -65.4(8) . . . . ?
C12 C13 C21 C23 116.1(7) . . . . ?
C14 C13 C21 C22 57.0(8) . . . . ?
C12 C13 C21 C22 -121.5(7) . . . . ?
C32 O2 C35 C34 -22.2(7) . . . . ?
Y O2 C35 C34 167.2(4) . . . . ?
C35 O2 C32 C33 7.1(7) . . . . ?
Y O2 C32 C33 176.5(4) . . . . ?
C16 C15 C14 C13 1.3(10) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C21 C13 C14 C15 -178.3(6) . . . . ?
C7 N1 C9 C11 -139.4(6) . . . . ?
Y N1 C9 C11 35.7(7) . . . . ?
C7 N1 C9 C8 -19.5(7) . . . . ?
Y N1 C9 C8 155.6(4) . . . . ?
C7 N1 C9 C10 96.2(6) . . . . ?
Y N1 C9 C10 -88.7(6) . . . . ?
C7 O1 C8 C9 -23.2(7) . . . . ?
N1 C9 C8 O1 25.6(7) . . . . ?
C11 C9 C8 O1 145.3(6) . . . . ?
C10 C9 C8 O1 -88.4(6) . . . . ?
O2 C32 C33 C34 11.3(8) . . . . ?
C32 C33 C34 C35 -24.9(9) . . . . ?
O2 C35 C34 C33 29.1(8) . . . . ?

_refine_diff_density_max         1.347
_refine_diff_density_min         -2.863
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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-2Me
_database_code_depnum_ccdc_archive 'CCDC 1880485'
_audit_update_record             
;
2018-11-21 deposited with the CCDC.
2019-01-15 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            'C31 H51 N2 O Sc Si2'
_chemical_formula_weight         568.87

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                   10.3732(5)
_cell_length_b                   16.9019(7)
_cell_length_c                   19.2689(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.440(2)
_cell_angle_gamma                90
_cell_volume                     3375.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      26.04

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.313
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_T_max  0.958
_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            27405
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.949
_diffrn_reflns_theta_max         26.041
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6628
_reflns_number_gt                5561
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0348P)²+1.6620P] 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         6628
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc 0.25529(3) 0.62207(2) 0.69304(2) 0.02159(8) Uani 1 1 d . . . . .
Si1 Si 0.26136(5) 0.42979(3) 0.61395(2) 0.02680(11) Uani 1 1 d . . . . .
Si2 Si 0.03201(5) 0.75805(3) 0.60674(2) 0.03006(12) Uani 1 1 d . . . . .
O1 O 0.49451(13) 0.82824(7) 0.69858(6) 0.0355(3) Uani 1 1 d . . . . .
N2 N 0.24850(13) 0.66247(7) 0.79385(6) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.40830(14) 0.70755(8) 0.68478(7) 0.0249(3) Uani 1 1 d . . . . .
C6 C 0.33396(16) 0.79575(9) 0.77775(8) 0.0232(3) Uani 1 1 d . . . . .
C1 C 0.26617(15) 0.73870(9) 0.81695(8) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.21924(17) 0.76476(10) 0.88082(8) 0.0269(4) Uani 1 1 d . . . . .
H2 H 0.178949 0.727713 0.909983 0.032 Uiso 1 1 calc R U . . .
C7 C 0.40849(16) 0.77396(9) 0.71910(8) 0.0257(3) Uani 1 1 d . . . . .
C12 C 0.21950(17) 0.60377(9) 0.84486(8) 0.0235(3) Uani 1 1 d . . . . .
C28 C 0.09618(19) 0.65705(10) 0.61983(8) 0.0315(4) Uani 1 1 d . . . . .
H28A H 0.121748 0.638949 0.573528 0.038 Uiso 1 1 calc R U . . .
H28B H 0.021472 0.624058 0.631815 0.038 Uiso 1 1 calc R U . . .
C17 C 0.32236(18) 0.57218(10) 0.88646(8) 0.0292(4) Uani 1 1 d . . . . .
C13 C 0.09304(18) 0.57643(10) 0.85097(9) 0.0296(4) Uani 1 1 d . . . . .
C5 C 0.34124(18) 0.87521(10) 0.80056(9) 0.0312(4) Uani 1 1 d . . . . .
H5 H 0.383213 0.913196 0.773045 0.037 Uiso 1 1 calc R U . . .
C3 C 0.23028(18) 0.84229(10) 0.90192(9) 0.0316(4) Uani 1 1 d . . . . .
H3 H 0.197016 0.857702 0.945062 0.038 Uiso 1 1 calc R U . . .
C4 C 0.28943(19) 0.89863(10) 0.86112(9) 0.0349(4) Uani 1 1 d . . . . .
H4 H 0.293593 0.952450 0.875254 0.042 Uiso 1 1 calc R U . . .
C21 C 0.45863(19) 0.59696(10) 0.87812(9) 0.0327(4) Uani 1 1 d . . . . .
H21 H 0.459718 0.634209 0.837832 0.039 Uiso 1 1 calc R U . . .
C18 C -0.01906(18) 0.60696(11) 0.80579(10) 0.0347(4) Uani 1 1 d . . . . .
H18 H 0.016797 0.642781 0.770089 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3214(2) 0.49901(10) 0.68163(9) 0.0346(4) Uani 1 1 d . . . . .
H24A H 0.416073 0.501829 0.677241 0.042 Uiso 1 1 calc R U . . .
H24B H 0.307287 0.472763 0.726607 0.042 Uiso 1 1 calc R U . . .
C30 C -0.0315(2) 0.79901(11) 0.68876(9) 0.0393(4) Uani 1 1 d . . . . .
H30A H -0.064773 0.852543 0.680172 0.059 Uiso 1 1 calc R U . . .
H30B H -0.101119 0.765057 0.704374 0.059 Uiso 1 1 calc R U . . .
H30C H 0.038216 0.800898 0.724691 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5495(2) 0.79741(11) 0.63610(10) 0.0428(5) Uani 1 1 d . . . . .
H8A H 0.643853 0.806279 0.636857 0.051 Uiso 1 1 calc R U . . .
H8B H 0.509634 0.822811 0.594149 0.051 Uiso 1 1 calc R U . . .
C9 C 0.51837(18) 0.70897(11) 0.63746(9) 0.0324(4) Uani 1 1 d . . . . .
C16 C 0.2934(2) 0.51570(11) 0.93591(9) 0.0382(4) Uani 1 1 d . . . . .
H16 H 0.361211 0.494009 0.964611 0.046 Uiso 1 1 calc R U . . .
C26 C 0.2948(3) 0.46884(12) 0.52586(10) 0.0501(6) Uani 1 1 d . . . . .
H26A H 0.262323 0.431405 0.490431 0.075 Uiso 1 1 calc R U . . .
H26B H 0.251625 0.519977 0.518972 0.075 Uiso 1 1 calc R U . . .
H26C H 0.388049 0.475623 0.521961 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5461(2) 0.52635(13) 0.86176(11) 0.0458(5) Uani 1 1 d . . . . .
H23A H 0.634628 0.545046 0.856675 0.069 Uiso 1 1 calc R U . . .
H23B H 0.544621 0.487862 0.899759 0.069 Uiso 1 1 calc R U . . .
H23C H 0.514727 0.501197 0.818436 0.069 Uiso 1 1 calc R U . . .
C22 C 0.5124(2) 0.64155(11) 0.94258(11) 0.0446(5) Uani 1 1 d . . . . .
H22A H 0.601942 0.657052 0.935584 0.067 Uiso 1 1 calc R U . . .
H22B H 0.460254 0.688940 0.949883 0.067 Uiso 1 1 calc R U . . .
H22C H 0.509254 0.607082 0.983372 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3366(2) 0.32928(10) 0.62100(11) 0.0433(5) Uani 1 1 d . . . . .
H27A H 0.300807 0.295373 0.583701 0.065 Uiso 1 1 calc R U . . .
H27B H 0.430180 0.333890 0.616907 0.065 Uiso 1 1 calc R U . . .
H27C H 0.318325 0.305960 0.666095 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1687(2) 0.49042(11) 0.94434(10) 0.0440(5) Uani 1 1 d . . . . .
H15 H 0.151101 0.453039 0.979514 0.053 Uiso 1 1 calc R U . . .
C29 C -0.1035(2) 0.76031(12) 0.53876(10) 0.0474(5) Uani 1 1 d . . . . .
H29A H -0.135232 0.814653 0.533140 0.071 Uiso 1 1 calc R U . . .
H29B H -0.072150 0.741309 0.494490 0.071 Uiso 1 1 calc R U . . .
H29C H -0.173849 0.726149 0.553224 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0700(2) 0.51928(11) 0.90185(10) 0.0392(4) Uani 1 1 d . . . . .
H14 H -0.015238 0.500279 0.906967 0.047 Uiso 1 1 calc R U . . .
C31 C 0.1612(2) 0.82633(11) 0.57746(11) 0.0441(5) Uani 1 1 d . . . . .
H31A H 0.125439 0.879585 0.570794 0.066 Uiso 1 1 calc R U . . .
H31B H 0.232040 0.827990 0.612761 0.066 Uiso 1 1 calc R U . . .
H31C H 0.193782 0.807135 0.533529 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4775(2) 0.67667(12) 0.56661(9) 0.0416(5) Uani 1 1 d . . . . .
H11A H 0.550967 0.678080 0.536307 0.062 Uiso 1 1 calc R U . . .
H11B H 0.447850 0.621956 0.571337 0.062 Uiso 1 1 calc R U . . .
H11C H 0.407172 0.709072 0.546323 0.062 Uiso 1 1 calc R U . . .
C20 C -0.0904(2) 0.53940(13) 0.76721(12) 0.0514(6) Uani 1 1 d . . . . .
H20A H -0.162237 0.561154 0.738525 0.077 Uiso 1 1 calc R U . . .
H20B H -0.030695 0.511780 0.737485 0.077 Uiso 1 1 calc R U . . .
H20C H -0.123939 0.502155 0.801008 0.077 Uiso 1 1 calc R U . . .
C19 C -0.1125(2) 0.65528(14) 0.84764(12) 0.0509(5) Uani 1 1 d . . . . .
H19A H -0.183695 0.674068 0.816862 0.076 Uiso 1 1 calc R U . . .
H19B H -0.146856 0.622123 0.884258 0.076 Uiso 1 1 calc R U . . .
H19C H -0.067064 0.700722 0.868689 0.076 Uiso 1 1 calc R U . . .
C25 C 0.0839(2) 0.41615(14) 0.61785(14) 0.0561(6) Uani 1 1 d . . . . .
H25A H 0.054044 0.379157 0.581449 0.084 Uiso 1 1 calc R U . . .
H25B H 0.063535 0.394862 0.663410 0.084 Uiso 1 1 calc R U . . .
H25C H 0.040640 0.467231 0.610764 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6285(2) 0.66096(14) 0.67120(12) 0.0483(5) Uani 1 1 d . . . . .
H10A H 0.702057 0.661089 0.640918 0.072 Uiso 1 1 calc R U . . .
H10B H 0.654467 0.684501 0.716122 0.072 Uiso 1 1 calc R U . . .
H10C H 0.599807 0.606413 0.678238 0.072 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 2.0631(13) . ?
Sc N1 2.1572(14) . ?
Sc C24 2.2042(17) . ?
Sc C28 2.2058(17) . ?
Si1 C24 1.8410(17) . ?
Si1 C25 1.860(2) . ?
Si1 C26 1.867(2) . ?
Si1 C27 1.8722(18) . ?
Si2 C28 1.8456(17) . ?
Si2 C30 1.8707(19) . ?
Si2 C31 1.874(2) . ?
Si2 C29 1.881(2) . ?
O1 C7 1.351(2) . ?
O1 C8 1.451(2) . ?
N2 C1 1.3727(19) . ?
N2 C12 1.4374(19) . ?
N1 C7 1.303(2) . ?
N1 C9 1.491(2) . ?
C6 C5 1.414(2) . ?
C6 C1 1.428(2) . ?
C6 C7 1.444(2) . ?
C1 C2 1.413(2) . ?
C2 C3 1.375(2) . ?
C2 H2 0.9500 . ?
C12 C13 1.400(2) . ?
C12 C17 1.412(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C17 C16 1.391(2) . ?
C17 C21 1.490(3) . ?
C13 C14 1.404(2) . ?
C13 C18 1.513(3) . ?
C5 C4 1.364(3) . ?
C5 H5 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C21 C22 1.537(2) . ?
C21 C23 1.540(3) . ?
C21 H21 1.0000 . ?
C18 C19 1.524(3) . ?
C18 C20 1.536(3) . ?
C18 H18 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C8 C9 1.530(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.514(2) . ?
C9 C10 1.524(3) . ?
C16 C15 1.378(3) . ?
C16 H16 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 C14 1.373(3) . ?
C15 H15 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 N1 84.40(5) . . ?
N2 Sc C24 115.43(6) . . ?
N1 Sc C24 113.05(7) . . ?
N2 Sc C28 117.31(6) . . ?
N1 Sc C28 107.83(6) . . ?
C24 Sc C28 114.63(6) . . ?
C24 Si1 C25 110.85(10) . . ?
C24 Si1 C26 110.42(9) . . ?
C25 Si1 C26 107.65(12) . . ?
C24 Si1 C27 113.43(8) . . ?
C25 Si1 C27 107.16(10) . . ?
C26 Si1 C27 107.08(10) . . ?
C28 Si2 C30 111.39(8) . . ?
C28 Si2 C31 110.63(9) . . ?
C30 Si2 C31 107.96(10) . . ?
C28 Si2 C29 111.62(9) . . ?
C30 Si2 C29 107.53(10) . . ?
C31 Si2 C29 107.52(10) . . ?
C7 O1 C8 106.67(13) . . ?
C1 N2 C12 117.07(12) . . ?
C1 N2 Sc 127.33(10) . . ?
C12 N2 Sc 115.59(9) . . ?
C7 N1 C9 108.17(14) . . ?
C7 N1 Sc 121.66(11) . . ?
C9 N1 Sc 129.85(11) . . ?
C5 C6 C1 119.85(15) . . ?
C5 C6 C7 117.53(15) . . ?
C1 C6 C7 122.26(14) . . ?
N2 C1 C2 121.92(14) . . ?
N2 C1 C6 121.61(14) . . ?
C2 C1 C6 116.47(14) . . ?
C3 C2 C1 121.81(16) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
N1 C7 O1 115.05(15) . . ?
N1 C7 C6 128.89(15) . . ?
O1 C7 C6 115.99(14) . . ?
C13 C12 C17 121.02(15) . . ?
C13 C12 N2 120.62(15) . . ?
C17 C12 N2 118.30(15) . . ?
Si2 C28 Sc 126.23(9) . . ?
Si2 C28 H28A 105.8 . . ?
Sc C28 H28A 105.8 . . ?
Si2 C28 H28B 105.8 . . ?
Sc C28 H28B 105.8 . . ?
H28A C28 H28B 106.2 . . ?
C16 C17 C12 117.93(17) . . ?
C16 C17 C21 120.06(16) . . ?
C12 C17 C21 122.01(15) . . ?
C12 C13 C14 118.26(17) . . ?
C12 C13 C18 122.59(15) . . ?
C14 C13 C18 119.14(17) . . ?
C4 C5 C6 121.58(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C2 C3 C4 121.16(16) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.89(16) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C17 C21 C22 111.35(16) . . ?
C17 C21 C23 111.98(15) . . ?
C22 C21 C23 110.41(15) . . ?
C17 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C23 C21 H21 107.6 . . ?
C13 C18 C19 111.64(16) . . ?
C13 C18 C20 111.58(16) . . ?
C19 C18 C20 110.49(17) . . ?
C13 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
Si1 C24 Sc 124.95(9) . . ?
Si1 C24 H24A 106.1 . . ?
Sc C24 H24A 106.1 . . ?
Si1 C24 H24B 106.1 . . ?
Sc C24 H24B 106.1 . . ?
H24A C24 H24B 106.3 . . ?
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 . . ?
O1 C8 C9 104.25(14) . . ?
O1 C8 H8A 110.9 . . ?
C9 C8 H8A 110.9 . . ?
O1 C8 H8B 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
N1 C9 C11 110.68(15) . . ?
N1 C9 C10 108.07(14) . . ?
C11 C9 C10 111.64(17) . . ?
N1 C9 C8 101.17(14) . . ?
C11 C9 C8 112.83(15) . . ?
C10 C9 C8 111.89(17) . . ?
C15 C16 C17 121.67(18) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
C14 C15 C16 119.94(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
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 . . ?
C15 C14 C13 121.07(19) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
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 . . ?

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
C12 N2 C1 C2 -19.9(2) . . . . ?
Sc N2 C1 C2 158.85(12) . . . . ?
C12 N2 C1 C6 159.69(15) . . . . ?
Sc N2 C1 C6 -21.6(2) . . . . ?
C5 C6 C1 N2 174.97(15) . . . . ?
C7 C6 C1 N2 -12.0(2) . . . . ?
C5 C6 C1 C2 -5.5(2) . . . . ?
C7 C6 C1 C2 167.51(15) . . . . ?
N2 C1 C2 C3 -176.06(16) . . . . ?
C6 C1 C2 C3 4.4(2) . . . . ?
C9 N1 C7 O1 6.96(19) . . . . ?
Sc N1 C7 O1 -167.09(10) . . . . ?
C9 N1 C7 C6 -169.85(16) . . . . ?
Sc N1 C7 C6 16.1(2) . . . . ?
C8 O1 C7 N1 7.7(2) . . . . ?
C8 O1 C7 C6 -175.08(15) . . . . ?
C5 C6 C7 N1 -172.79(16) . . . . ?
C1 C6 C7 N1 14.1(3) . . . . ?
C5 C6 C7 O1 10.4(2) . . . . ?
C1 C6 C7 O1 -162.71(14) . . . . ?
C1 N2 C12 C13 102.30(17) . . . . ?
Sc N2 C12 C13 -76.56(17) . . . . ?
C1 N2 C12 C17 -80.30(19) . . . . ?
Sc N2 C12 C17 100.84(14) . . . . ?
C30 Si2 C28 Sc -59.97(14) . . . . ?
C31 Si2 C28 Sc 60.13(14) . . . . ?
C29 Si2 C28 Sc 179.81(11) . . . . ?
C13 C12 C17 C16 -2.9(2) . . . . ?
N2 C12 C17 C16 179.69(14) . . . . ?
C13 C12 C17 C21 176.43(15) . . . . ?
N2 C12 C17 C21 -1.0(2) . . . . ?
C17 C12 C13 C14 2.9(2) . . . . ?
N2 C12 C13 C14 -179.75(15) . . . . ?
C17 C12 C13 C18 -178.04(15) . . . . ?
N2 C12 C13 C18 -0.7(2) . . . . ?
C1 C6 C5 C4 2.8(3) . . . . ?
C7 C6 C5 C4 -170.51(17) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C6 C5 C4 C3 1.3(3) . . . . ?
C2 C3 C4 C5 -2.5(3) . . . . ?
C16 C17 C21 C22 -66.8(2) . . . . ?
C12 C17 C21 C22 113.88(17) . . . . ?
C16 C17 C21 C23 57.4(2) . . . . ?
C12 C17 C21 C23 -121.95(17) . . . . ?
C12 C13 C18 C19 -111.6(2) . . . . ?
C14 C13 C18 C19 67.5(2) . . . . ?
C12 C13 C18 C20 124.22(19) . . . . ?
C14 C13 C18 C20 -56.7(2) . . . . ?
C25 Si1 C24 Sc -58.18(16) . . . . ?
C26 Si1 C24 Sc 61.03(15) . . . . ?
C27 Si1 C24 Sc -178.79(11) . . . . ?
C7 O1 C8 C9 -18.2(2) . . . . ?
C7 N1 C9 C11 -137.23(15) . . . . ?
Sc N1 C9 C11 36.2(2) . . . . ?
C7 N1 C9 C10 100.24(17) . . . . ?
Sc N1 C9 C10 -86.36(18) . . . . ?
C7 N1 C9 C8 -17.41(18) . . . . ?
Sc N1 C9 C8 155.98(12) . . . . ?
O1 C8 C9 N1 21.05(19) . . . . ?
O1 C8 C9 C11 139.32(17) . . . . ?
O1 C8 C9 C10 -93.79(19) . . . . ?
C12 C17 C16 C15 0.4(3) . . . . ?
C21 C17 C16 C15 -178.95(17) . . . . ?
C17 C16 C15 C14 2.0(3) . . . . ?
C16 C15 C14 C13 -2.1(3) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C18 C13 C14 C15 -179.48(17) . . . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.040

