#------------------------------------------------------------------------------
#$Date: 2022-04-26 02:08:06 +0300 (Tue, 26 Apr 2022) $
#$Revision: 274672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710120
loop_
_publ_author_name
'Trifonov, Alexander'
'Tolpygin, Aleksei'
'Sachkova, Anastasia'
'Mikhailychev, Alexander'
'Ob’edkov, A. M.'
'Glukhova, Tatyana'
'Cherkasov, Anton'
'Fukin, Georgii K.'
_publ_section_title
;
 Sc and Y bis(alkyl) complexes supported by bi- and tridentate amidinate
 ligands. Synthesis, structure and catalytic activity in polymerization of
 isoprene and 1-heptene.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00866A
_journal_year                    2022
_chemical_formula_moiety         'C33 H57 N2 O Sc Si2'
_chemical_formula_sum            'C33 H57 N2 O Sc Si2'
_chemical_formula_weight         598.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-25 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.893(3)
_cell_angle_beta                 98.012(3)
_cell_angle_gamma                111.928(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1928(5)
_cell_length_b                   11.3356(5)
_cell_length_c                   15.4964(4)
_cell_measurement_reflns_used    8297
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6000
_cell_measurement_theta_min      3.3080
_cell_volume                     1785.79(13)
_computing_cell_refinement       'CrysAlis Pro 1.171.38.46'
_computing_data_collection       'CrysAlis Pro 1.171.38.46'
_computing_data_reduction        'CrysAlis Pro 1.171.38.46'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28484
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         3.035
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis Pro 1.171.38.46'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7773
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0558P)²+0.8233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6304
_reflns_number_total             7773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00866a2.cif
_cod_data_source_block           scamsime3
_cod_database_code               7710120
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.67613(3) 0.31906(3) 0.28348(2) 0.02483(10) Uani 1 1 d D . . . .
Si1 Si 0.55339(5) 0.56398(5) 0.33251(3) 0.03047(12) Uani 1 1 d . . . . .
O1 O 0.67161(12) 0.22379(11) 0.40187(8) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.84547(15) 0.27448(14) 0.26220(9) 0.0303(3) Uani 1 1 d . . . . .
N2 N 0.79715(15) 0.41319(14) 0.19034(9) 0.0294(3) Uani 1 1 d . . . . .
C1 C 0.87875(18) 0.35187(17) 0.20153(11) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.9877(2) 0.3634(2) 0.14718(12) 0.0388(5) Uani 1 1 d . . . . .
C3 C 1.0926(2) 0.5005(2) 0.16269(15) 0.0494(5) Uani 1 1 d . . . . .
H3A H 1.161087 0.503870 0.128673 0.074 Uiso 1 1 calc R U . . .
H3B H 1.131411 0.525638 0.225531 0.074 Uiso 1 1 calc R U . . .
H3C H 1.052550 0.559774 0.143772 0.074 Uiso 1 1 calc R U . . .
C4 C 1.0585(3) 0.2735(3) 0.16649(15) 0.0536(6) Uani 1 1 d . . . . .
H4A H 0.995200 0.184045 0.152976 0.080 Uiso 1 1 calc R U . . .
H4B H 1.099792 0.292564 0.228884 0.080 Uiso 1 1 calc R U . . .
H4C H 1.125839 0.286458 0.129965 0.080 Uiso 1 1 calc R U . . .
C5 C 0.9242(3) 0.3293(3) 0.04924(13) 0.0557(6) Uani 1 1 d . . . . .
H5A H 0.852573 0.244143 0.038762 0.084 Uiso 1 1 calc R U . . .
H5B H 0.989929 0.328635 0.013739 0.084 Uiso 1 1 calc R U . . .
H5C H 0.889513 0.393473 0.032626 0.084 Uiso 1 1 calc R U . . .
C6 C 0.90510(18) 0.19658(17) 0.30065(11) 0.0296(4) Uani 1 1 d . . . . .
C7 C 1.00271(17) 0.24990(18) 0.37613(11) 0.0311(4) Uani 1 1 d . . . . .
C8 C 1.0524(2) 0.1696(2) 0.41832(13) 0.0453(5) Uani 1 1 d . . . . .
H8A H 1.120191 0.204965 0.468836 0.054 Uiso 1 1 calc R U . . .
C9 C 1.0049(3) 0.0400(2) 0.38794(16) 0.0556(6) Uani 1 1 d . . . . .
H9A H 1.040076 -0.013396 0.417198 0.067 Uiso 1 1 calc R U . . .
C10 C 0.9064(3) -0.0121(2) 0.31517(17) 0.0547(6) Uani 1 1 d . . . . .
H10A H 0.872933 -0.101977 0.295290 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8549(2) 0.06426(19) 0.27009(14) 0.0419(5) Uani 1 1 d . . . . .
C12 C 1.0526(2) 0.3904(2) 0.41022(14) 0.0434(5) Uani 1 1 d . . . . .
H12A H 1.109136 0.408568 0.468097 0.065 Uiso 1 1 calc R U . . .
H12B H 0.978388 0.414779 0.415714 0.065 Uiso 1 1 calc R U . . .
H12C H 1.102869 0.439840 0.369190 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7492(3) 0.0061(2) 0.18961(17) 0.0626(7) Uani 1 1 d . . . . .
H13A H 0.712044 -0.087748 0.186167 0.094 Uiso 1 1 calc R U . . .
H13B H 0.786486 0.029255 0.136893 0.094 Uiso 1 1 calc R U . . .
H13C H 0.680103 0.038696 0.193249 0.094 Uiso 1 1 calc R U . . .
C14 C 0.8037(2) 0.51581(19) 0.14183(12) 0.0348(4) Uani 1 1 d . . . . .
C15 C 0.8825(2) 0.6424(2) 0.17911(13) 0.0390(5) Uani 1 1 d . . . . .
C16 C 0.8766(3) 0.7418(2) 0.13317(17) 0.0544(6) Uani 1 1 d . . . . .
H16A H 0.932030 0.828313 0.156810 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7913(3) 0.7158(3) 0.05407(17) 0.0680(9) Uani 1 1 d . . . . .
H17A H 0.787728 0.784265 0.023872 0.082 Uiso 1 1 calc R U . . .
C18 C 0.7121(3) 0.5916(3) 0.01922(15) 0.0660(9) Uani 1 1 d . . . . .
H18A H 0.653862 0.574785 -0.035347 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7146(2) 0.4892(2) 0.06157(13) 0.0481(6) Uani 1 1 d . . . . .
C20 C 0.9719(2) 0.6776(2) 0.26746(15) 0.0441(5) Uani 1 1 d . . . . .
H20A H 0.971579 0.599171 0.289730 0.066 Uiso 1 1 calc R U . . .
H20B H 0.941333 0.725217 0.308872 0.066 Uiso 1 1 calc R U . . .
H20C H 1.061191 0.731470 0.261326 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6224(3) 0.3563(3) 0.02247(15) 0.0678(8) Uani 1 1 d . . . . .
H21A H 0.589620 0.354526 -0.039870 0.102 Uiso 1 1 calc R U . . .
H21B H 0.548669 0.329117 0.053860 0.102 Uiso 1 1 calc R U . . .
H21C H 0.668128 0.297766 0.027629 0.102 Uiso 1 1 calc R U . . .
C22 C 0.67650(18) 0.49558(17) 0.36025(12) 0.0314(4) Uani 1 1 d . . . . .
H22A H 0.674729 0.478633 0.421782 0.038 Uiso 1 1 calc R U . . .
H22B H 0.762805 0.564942 0.360903 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5981(3) 0.7280(2) 0.39577(16) 0.0528(6) Uani 1 1 d . . . . .
H23A H 0.681217 0.787220 0.383245 0.079 Uiso 1 1 calc R U . . .
H23B H 0.607275 0.722975 0.459027 0.079 Uiso 1 1 calc R U . . .
H23C H 0.529089 0.759311 0.378060 0.079 Uiso 1 1 calc R U . . .
C24 C 0.5275(3) 0.5817(3) 0.21371(14) 0.0534(6) Uani 1 1 d . . . . .
H24A H 0.610530 0.637462 0.198980 0.080 Uiso 1 1 calc R U . . .
H24B H 0.462653 0.620083 0.202099 0.080 Uiso 1 1 calc R U . . .
H24C H 0.495629 0.496988 0.177563 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3935(2) 0.4599(3) 0.3599(2) 0.0654(7) Uani 1 1 d . . . . .
H25A H 0.361183 0.374673 0.324314 0.098 Uiso 1 1 calc R U . . .
H25B H 0.329611 0.499066 0.347235 0.098 Uiso 1 1 calc R U . . .
H25C H 0.405866 0.451270 0.422589 0.098 Uiso 1 1 calc R U . . .
C30 C 0.7201(3) 0.2828(2) 0.49250(14) 0.0609(7) Uani 1 1 d . . . . .
H30A H 0.663224 0.324791 0.512229 0.073 Uiso 1 1 calc R U . . .
H30B H 0.810091 0.348830 0.499372 0.073 Uiso 1 1 calc R U . . .
C31 C 0.7196(3) 0.1798(2) 0.54560(16) 0.0696(8) Uani 1 1 d . . . . .
H31A H 0.645079 0.156297 0.577329 0.084 Uiso 1 1 calc R U . . .
H31B H 0.802203 0.208130 0.589157 0.084 Uiso 1 1 calc R U . . .
C32 C 0.7067(3) 0.0690(2) 0.48093(15) 0.0520(6) Uani 1 1 d . . . . .
H32A H 0.659464 -0.013825 0.500793 0.062 Uiso 1 1 calc R U . . .
H32B H 0.793614 0.073109 0.471048 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6293(2) 0.08588(19) 0.39973(14) 0.0474(5) Uani 1 1 d . . . . .
H33A H 0.647415 0.046277 0.346268 0.057 Uiso 1 1 calc R U . . .
H33B H 0.534238 0.045824 0.400111 0.057 Uiso 1 1 calc R U . . .
Si2 Si 0.35523(12) 0.05031(13) 0.19677(14) 0.0288(4) Uani 0.493(3) 1 d D . P A 1
C26 C 0.5008(4) 0.1934(4) 0.1904(3) 0.0301(9) Uani 0.493(3) 1 d D . P A 1
H26A H 0.463289 0.253454 0.167401 0.036 Uiso 0.493(3) 1 calc R U P A 1
H26B H 0.535860 0.164459 0.141201 0.036 Uiso 0.493(3) 1 calc R U P A 1
C27 C 0.2886(4) 0.0665(4) 0.2989(3) 0.0453(11) Uani 0.493(3) 1 d D . P A 1
H27A H 0.357842 0.085730 0.350648 0.068 Uiso 0.493(3) 1 calc R U P A 1
H27B H 0.215842 -0.014239 0.301456 0.068 Uiso 0.493(3) 1 calc R U P A 1
H27C H 0.257220 0.136387 0.298436 0.068 Uiso 0.493(3) 1 calc R U P A 1
C28 C 0.2206(6) 0.0207(10) 0.1005(4) 0.0434(17) Uani 0.493(3) 1 d D . P A 1
H28A H 0.190224 0.091280 0.104097 0.065 Uiso 0.493(3) 1 calc R U P A 1
H28B H 0.147619 -0.060549 0.101519 0.065 Uiso 0.493(3) 1 calc R U P A 1
H28C H 0.253771 0.015882 0.045553 0.065 Uiso 0.493(3) 1 calc R U P A 1
C29 C 0.3901(9) -0.0990(6) 0.1914(6) 0.0469(18) Uani 0.493(3) 1 d D . P A 1
H29A H 0.450950 -0.094319 0.244832 0.070 Uiso 0.493(3) 1 calc R U P A 1
H29B H 0.429572 -0.106736 0.139643 0.070 Uiso 0.493(3) 1 calc R U P A 1
H29C H 0.308203 -0.174208 0.186820 0.070 Uiso 0.493(3) 1 calc R U P A 1
Si2* Si 0.36335(12) 0.03397(12) 0.15547(14) 0.0311(4) Uani 0.507(3) 1 d D . P A
2
C26* C 0.4657(4) 0.1911(4) 0.2236(3) 0.0312(9) Uani 0.507(3) 1 d D . P A 2
H26C H 0.423407 0.185128 0.276024 0.037 Uiso 0.507(3) 1 calc R U P A 2
H26D H 0.437483 0.250207 0.190731 0.037 Uiso 0.507(3) 1 calc R U P A 2
C27* C 0.4249(4) 0.0113(4) 0.0513(2) 0.0416(10) Uani 0.507(3) 1 d D . P A 2
H27D H 0.518536 0.028560 0.065548 0.062 Uiso 0.507(3) 1 calc R U P A 2
H27E H 0.411659 0.070950 0.012463 0.062 Uiso 0.507(3) 1 calc R U P A 2
H27F H 0.376705 -0.077291 0.021523 0.062 Uiso 0.507(3) 1 calc R U P A 2
C28* C 0.3564(9) -0.1054(7) 0.2146(6) 0.0498(19) Uani 0.507(3) 1 d D . P A 2
H28D H 0.443578 -0.108121 0.225885 0.075 Uiso 0.507(3) 1 calc R U P A 2
H28E H 0.294271 -0.185540 0.178027 0.075 Uiso 0.507(3) 1 calc R U P A 2
H28F H 0.327643 -0.095261 0.270641 0.075 Uiso 0.507(3) 1 calc R U P A 2
C29* C 0.1881(5) 0.0133(10) 0.1212(5) 0.0445(18) Uani 0.507(3) 1 d D . P A 2
H29D H 0.150122 0.020015 0.173735 0.067 Uiso 0.507(3) 1 calc R U P A 2
H29E H 0.138303 -0.071447 0.085660 0.067 Uiso 0.507(3) 1 calc R U P A 2
H29F H 0.184586 0.080399 0.086274 0.067 Uiso 0.507(3) 1 calc R U P A 2
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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 Sc1 N2 99.20(12) . . ?
C26 Sc1 N1 110.83(14) . . ?
N2 Sc1 N1 59.79(5) . . ?
C26 Sc1 O1 105.05(11) . . ?
N2 Sc1 O1 145.20(5) . . ?
N1 Sc1 O1 88.09(5) . . ?
C26 Sc1 C22 119.39(14) . . ?
N2 Sc1 C22 97.94(6) . . ?
N1 Sc1 C22 127.92(6) . . ?
O1 Sc1 C22 91.57(6) . . ?
N2 Sc1 C26* 115.36(13) . . ?
N1 Sc1 C26* 124.13(11) . . ?
O1 Sc1 C26* 92.94(13) . . ?
C22 Sc1 C26* 107.91(11) . . ?
C26 Sc1 C1 106.69(13) . . ?
N2 Sc1 C1 29.95(5) . . ?
N1 Sc1 C1 29.85(5) . . ?
O1 Sc1 C1 117.15(5) . . ?
C22 Sc1 C1 116.28(6) . . ?
C26* Sc1 C1 124.18(12) . . ?
C22 Si1 C24 112.19(10) . . ?
C22 Si1 C25 110.13(11) . . ?
C24 Si1 C25 108.90(13) . . ?
C22 Si1 C23 113.30(10) . . ?
C24 Si1 C23 106.08(11) . . ?
C25 Si1 C23 105.93(13) . . ?
C30 O1 C33 107.57(15) . . ?
C30 O1 Sc1 128.03(12) . . ?
C33 O1 Sc1 124.13(11) . . ?
C1 N1 C6 131.04(16) . . ?
C1 N1 Sc1 95.32(10) . . ?
C6 N1 Sc1 133.59(12) . . ?
C1 N2 C14 129.67(16) . . ?
C1 N2 Sc1 95.52(11) . . ?
C14 N2 Sc1 134.36(11) . . ?
N1 C1 N2 109.33(16) . . ?
N1 C1 C2 126.10(15) . . ?
N2 C1 C2 124.44(15) . . ?
N1 C1 Sc1 54.83(9) . . ?
N2 C1 Sc1 54.53(9) . . ?
C2 C1 Sc1 175.15(13) . . ?
C4 C2 C3 107.06(18) . . ?
C4 C2 C5 107.47(17) . . ?
C3 C2 C5 108.26(18) . . ?
C4 C2 C1 114.20(16) . . ?
C3 C2 C1 111.60(16) . . ?
C5 C2 C1 108.03(17) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.60(16) . . ?
C7 C6 N1 119.03(16) . . ?
C11 C6 N1 119.86(16) . . ?
C8 C7 C6 118.65(18) . . ?
C8 C7 C12 121.00(18) . . ?
C6 C7 C12 120.35(17) . . ?
C9 C8 C7 121.01(19) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 119.90(19) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C6 118.56(19) . . ?
C10 C11 C13 120.5(2) . . ?
C6 C11 C13 120.93(18) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.41(18) . . ?
C15 C14 N2 120.23(17) . . ?
C19 C14 N2 118.67(19) . . ?
C14 C15 C16 118.7(2) . . ?
C14 C15 C20 123.03(17) . . ?
C16 C15 C20 118.3(2) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 121.6(2) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C18 C19 C14 118.4(2) . . ?
C18 C19 C21 119.3(2) . . ?
C14 C19 C21 122.28(19) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
Si1 C22 Sc1 123.80(9) . . ?
Si1 C22 H22A 106.4 . . ?
Sc1 C22 H22A 106.4 . . ?
Si1 C22 H22B 106.4 . . ?
Sc1 C22 H22B 106.4 . . ?
H22A C22 H22B 106.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 . . ?
O1 C30 C31 107.48(18) . . ?
O1 C30 H30A 110.2 . . ?
C31 C30 H30A 110.2 . . ?
O1 C30 H30B 110.2 . . ?
C31 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 C32 105.28(19) . . ?
C30 C31 H31A 110.7 . . ?
C32 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
C32 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C31 C32 C33 102.61(19) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
O1 C33 C32 105.35(17) . . ?
O1 C33 H33A 110.7 . . ?
C32 C33 H33A 110.7 . . ?
O1 C33 H33B 110.7 . . ?
C32 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C26 Si2 C27 112.6(2) . . ?
C26 Si2 C29 111.9(3) . . ?
C27 Si2 C29 108.3(3) . . ?
C26 Si2 C28 110.6(3) . . ?
C27 Si2 C28 107.4(3) . . ?
C29 Si2 C28 105.7(4) . . ?
Si2 C26 Sc1 134.8(2) . . ?
Si2 C26 H26A 103.5 . . ?
Sc1 C26 H26A 103.5 . . ?
Si2 C26 H26B 103.5 . . ?
Sc1 C26 H26B 103.5 . . ?
H26A C26 H26B 105.3 . . ?
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 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
C26* Si2* C28* 112.7(4) . . ?
C26* Si2* C27* 112.0(2) . . ?
C28* Si2* C27* 107.0(3) . . ?
C26* Si2* C29* 112.8(4) . . ?
C28* Si2* C29* 105.4(3) . . ?
C27* Si2* C29* 106.4(3) . . ?
Si2* C26* Sc1 142.2(2) . . ?
Si2* C26* H26C 101.4 . . ?
Sc1 C26* H26C 101.4 . . ?
Si2* C26* H26D 101.4 . . ?
Sc1 C26* H26D 101.4 . . ?
H26C C26* H26D 104.6 . . ?
Si2* C27* H27D 109.5 . . ?
Si2* C27* H27E 109.5 . . ?
H27D C27* H27E 109.5 . . ?
Si2* C27* H27F 109.5 . . ?
H27D C27* H27F 109.5 . . ?
H27E C27* H27F 109.5 . . ?
Si2* C28* H28D 109.5 . . ?
Si2* C28* H28E 109.5 . . ?
H28D C28* H28E 109.5 . . ?
Si2* C28* H28F 109.5 . . ?
H28D C28* H28F 109.5 . . ?
H28E C28* H28F 109.5 . . ?
Si2* C29* H29D 109.5 . . ?
Si2* C29* H29E 109.5 . . ?
H29D C29* H29E 109.5 . . ?
Si2* C29* H29F 109.5 . . ?
H29D C29* H29F 109.5 . . ?
H29E C29* H29F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 C26 2.176(4) . ?
Sc1 N2 2.1874(15) . ?
Sc1 N1 2.1948(15) . ?
Sc1 O1 2.2040(12) . ?
Sc1 C22 2.2373(17) . ?
Sc1 C26* 2.264(4) . ?
Sc1 C1 2.6734(19) . ?
Si1 C22 1.8370(18) . ?
Si1 C24 1.863(2) . ?
Si1 C25 1.870(2) . ?
Si1 C23 1.877(2) . ?
O1 C30 1.439(2) . ?
O1 C33 1.450(2) . ?
N1 C1 1.337(2) . ?
N1 C6 1.414(2) . ?
N2 C1 1.341(2) . ?
N2 C14 1.423(2) . ?
C1 C2 1.549(3) . ?
C2 C4 1.531(3) . ?
C2 C3 1.532(3) . ?
C2 C5 1.534(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.399(2) . ?
C6 C11 1.402(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.496(3) . ?
C8 C9 1.375(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10A 0.9500 . ?
C11 C13 1.502(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.394(3) . ?
C14 C19 1.413(3) . ?
C15 C16 1.400(3) . ?
C15 C20 1.504(3) . ?
C16 C17 1.379(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.366(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18A 0.9500 . ?
C19 C21 1.486(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C30 C31 1.484(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.487(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.494(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Si2 C26 1.842(3) . ?
Si2 C27 1.865(4) . ?
Si2 C29 1.872(4) . ?
Si2 C28 1.876(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Si2* C26* 1.848(3) . ?
Si2* C28* 1.874(4) . ?
Si2* C27* 1.875(4) . ?
Si2* C29* 1.878(4) . ?
C26* H26C 0.9900 . ?
C26* H26D 0.9900 . ?
C27* H27D 0.9800 . ?
C27* H27E 0.9800 . ?
C27* H27F 0.9800 . ?
C28* H28D 0.9800 . ?
C28* H28E 0.9800 . ?
C28* H28F 0.9800 . ?
C29* H29D 0.9800 . ?
C29* H29E 0.9800 . ?
C29* H29F 0.9800 . ?
