#------------------------------------------------------------------------------
#$Date: 2022-04-26 02:08:06 +0300 (Tue, 26 Apr 2022) $
#$Revision: 274672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710122.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_7710122
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         'C45 H59 N3 P Sc Si2, 0.5(C7 H8)'
_chemical_formula_sum            'C48.5 H63 N3 P Sc Si2'
_chemical_formula_weight         820.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 94.631(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6969(4)
_cell_length_b                   24.2752(9)
_cell_length_c                   15.3631(7)
_cell_measurement_reflns_used    14196
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.4940
_cell_measurement_theta_min      2.5980
_cell_volume                     4719.8(3)
_computing_cell_refinement       'CrysAlis Pro 1.171.41.121a'
_computing_data_collection       APEX4
_computing_data_reduction        'CrysAlisPro 1.171.41.121a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66482
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.961
_diffrn_reflns_theta_min         2.325
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       plate
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9226
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0672
_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)+(0.0482P)²+5.3517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6120
_reflns_number_total             9226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00866a2.cif
_cod_data_source_block           scampnph
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C48.50 H63 N3 P Sc Si2'
_cod_database_code               7710122
_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   0.868
_shelx_estimated_absorpt_t_max   0.973
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'
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 0.62600(5) 0.67696(3) 0.41249(4) 0.03121(17) Uani 1 1 d . . . . .
P1 P 0.80423(6) 0.58723(3) 0.50035(6) 0.0313(2) Uani 1 1 d . . . . .
Si1 Si 0.79848(8) 0.79587(4) 0.36425(7) 0.0425(3) Uani 1 1 d . . . . .
Si2 Si 0.38558(8) 0.74439(5) 0.46607(7) 0.0436(3) Uani 1 1 d . . . . .
N1 N 0.5601(2) 0.63986(11) 0.28542(18) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.7233(2) 0.62284(11) 0.33252(18) 0.0339(6) Uani 1 1 d . . . . .
N3 N 0.7165(2) 0.63326(10) 0.51992(17) 0.0312(6) Uani 1 1 d . . . . .
C1 C 0.4602(2) 0.64384(14) 0.2362(2) 0.0336(8) Uani 1 1 d . . . . .
C2 C 0.3749(3) 0.61030(14) 0.2556(2) 0.0388(8) Uani 1 1 d . . . . .
C3 C 0.2778(3) 0.61890(17) 0.2101(3) 0.0491(10) Uani 1 1 d . . . . .
H3A H 0.220211 0.595655 0.221186 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2625(3) 0.66049(18) 0.1490(3) 0.0530(11) Uani 1 1 d . . . . .
H4A H 0.195274 0.665593 0.118250 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3461(3) 0.69463(17) 0.1329(2) 0.0490(10) Uani 1 1 d . . . . .
H5A H 0.335706 0.723359 0.091109 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4446(3) 0.68746(14) 0.1770(2) 0.0381(8) Uani 1 1 d . . . . .
C7 C 0.3859(3) 0.56501(15) 0.3223(3) 0.0497(10) Uani 1 1 d . . . . .
H7A H 0.457893 0.565095 0.350629 0.075 Uiso 1 1 calc R U . . .
H7B H 0.371642 0.529443 0.293596 0.075 Uiso 1 1 calc R U . . .
H7C H 0.335330 0.570954 0.366366 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5314(3) 0.72842(15) 0.1643(3) 0.0471(9) Uani 1 1 d . . . . .
H8A H 0.508895 0.753381 0.116208 0.071 Uiso 1 1 calc R U . . .
H8B H 0.595311 0.708744 0.150410 0.071 Uiso 1 1 calc R U . . .
H8C H 0.546346 0.749749 0.218035 0.071 Uiso 1 1 calc R U . . .
C9 C 0.6469(3) 0.61422(13) 0.2666(2) 0.0330(8) Uani 1 1 d . . . . .
C10 C 0.6577(3) 0.57501(15) 0.1875(2) 0.0403(9) Uani 1 1 d . . . . .
C11 C 0.7556(3) 0.53782(16) 0.2007(3) 0.0538(11) Uani 1 1 d . . . . .
H11A H 0.759717 0.522023 0.259548 0.081 Uiso 1 1 calc R U . . .
H11B H 0.819280 0.559654 0.193466 0.081 Uiso 1 1 calc R U . . .
H11C H 0.750409 0.508075 0.157407 0.081 Uiso 1 1 calc R U . . .
C12 C 0.5620(3) 0.53540(18) 0.1772(3) 0.0631(12) Uani 1 1 d . . . . .
H12A H 0.558136 0.514111 0.231018 0.095 Uiso 1 1 calc R U . . .
H12B H 0.570311 0.510222 0.128329 0.095 Uiso 1 1 calc R U . . .
H12C H 0.496861 0.556772 0.165617 0.095 Uiso 1 1 calc R U . . .
C13 C 0.6614(4) 0.60856(18) 0.1036(2) 0.0591(12) Uani 1 1 d . . . . .
H13A H 0.593530 0.627164 0.090357 0.089 Uiso 1 1 calc R U . . .
H13B H 0.675354 0.583942 0.055278 0.089 Uiso 1 1 calc R U . . .
H13C H 0.717868 0.636095 0.111344 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8322(2) 0.62270(13) 0.3351(2) 0.0332(8) Uani 1 1 d . . . . .
C15 C 0.8938(3) 0.64026(14) 0.2686(2) 0.0394(8) Uani 1 1 d . . . . .
H15A H 0.860334 0.650578 0.213497 0.047 Uiso 1 1 calc R U . . .
C16 C 1.0021(3) 0.64271(14) 0.2824(3) 0.0425(9) Uani 1 1 d . . . . .
H16A H 1.042094 0.654053 0.235902 0.051 Uiso 1 1 calc R U . . .
C17 C 1.0543(3) 0.62916(14) 0.3617(3) 0.0429(9) Uani 1 1 d . . . . .
H17A H 1.129140 0.630938 0.369890 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9950(3) 0.61286(13) 0.4294(2) 0.0366(8) Uani 1 1 d . . . . .
H18A H 1.029499 0.603713 0.484691 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8856(3) 0.60986(13) 0.4167(2) 0.0319(8) Uani 1 1 d . . . . .
C20 C 0.7488(3) 0.52235(13) 0.4617(2) 0.0336(8) Uani 1 1 d . . . . .
C21 C 0.8137(3) 0.48029(14) 0.4348(2) 0.0406(9) Uani 1 1 d . . . . .
H21A H 0.888160 0.485204 0.438278 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7696(3) 0.43148(15) 0.4032(2) 0.0459(9) Uani 1 1 d . . . . .
H22A H 0.814198 0.402580 0.386407 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6623(3) 0.42439(15) 0.3958(3) 0.0475(10) Uani 1 1 d . . . . .
H23A H 0.632525 0.390898 0.373359 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5978(3) 0.46598(15) 0.4211(2) 0.0450(9) Uani 1 1 d . . . . .
H24A H 0.523313 0.460963 0.415986 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6399(3) 0.51504(14) 0.4540(2) 0.0384(8) Uani 1 1 d . . . . .
H25A H 0.594714 0.543520 0.471271 0.046 Uiso 1 1 calc R U . . .
C26 C 0.8896(2) 0.57403(13) 0.5973(2) 0.0329(8) Uani 1 1 d . . . . .
C27 C 0.9044(3) 0.52165(14) 0.6343(2) 0.0388(8) Uani 1 1 d . . . . .
H27A H 0.871110 0.490604 0.606282 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9671(3) 0.51484(16) 0.7109(2) 0.0493(10) Uani 1 1 d . . . . .
H28A H 0.977390 0.479061 0.735209 0.059 Uiso 1 1 calc R U . . .
C29 C 1.0148(3) 0.55935(18) 0.7524(3) 0.0549(11) Uani 1 1 d . . . . .
H29A H 1.058088 0.554238 0.805196 0.066 Uiso 1 1 calc R U . . .
C30 C 1.0002(3) 0.61166(17) 0.7180(3) 0.0531(10) Uani 1 1 d . . . . .
H30A H 1.033187 0.642471 0.746902 0.064 Uiso 1 1 calc R U . . .
C31 C 0.9373(3) 0.61880(15) 0.6413(2) 0.0435(9) Uani 1 1 d . . . . .
H31A H 0.926368 0.654816 0.618092 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6802(2) 0.63683(14) 0.6059(2) 0.0347(8) Uani 1 1 d . . . . .
C33 C 0.6604(3) 0.68876(15) 0.6395(2) 0.0438(9) Uani 1 1 d . . . . .
H33A H 0.674091 0.720691 0.606502 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6213(3) 0.69436(17) 0.7199(3) 0.0544(11) Uani 1 1 d . . . . .
H34A H 0.606967 0.730093 0.741189 0.065 Uiso 1 1 calc R U . . .
C35 C 0.6026(3) 0.64898(19) 0.7698(3) 0.0557(11) Uani 1 1 d . . . . .
H35A H 0.576321 0.653306 0.825581 0.067 Uiso 1 1 calc R U . . .
C36 C 0.6222(3) 0.59724(17) 0.7384(2) 0.0483(10) Uani 1 1 d . . . . .
H36A H 0.609745 0.565621 0.772505 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6603(3) 0.59133(15) 0.6568(2) 0.0392(8) Uani 1 1 d . . . . .
H37A H 0.672961 0.555437 0.635377 0.047 Uiso 1 1 calc R U . . .
C38 C 0.6814(3) 0.76371(14) 0.4052(2) 0.0391(8) Uani 1 1 d . . . . .
H38A H 0.621473 0.782982 0.373042 0.047 Uiso 1 1 calc R U . . .
H38B H 0.682102 0.777000 0.466119 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7960(3) 0.78701(17) 0.2438(3) 0.0573(11) Uani 1 1 d . . . . .
H39A H 0.791059 0.747722 0.229310 0.086 Uiso 1 1 calc R U . . .
H39B H 0.860834 0.802258 0.222945 0.086 Uiso 1 1 calc R U . . .
H39C H 0.734634 0.806380 0.215564 0.086 Uiso 1 1 calc R U . . .
C40 C 0.9238(3) 0.76512(16) 0.4156(3) 0.0498(10) Uani 1 1 d . . . . .
H40A H 0.909898 0.727704 0.435704 0.075 Uiso 1 1 calc R U . . .
H40B H 0.950477 0.787762 0.465396 0.075 Uiso 1 1 calc R U . . .
H40C H 0.976656 0.763799 0.372527 0.075 Uiso 1 1 calc R U . . .
C41 C 0.8062(4) 0.87217(16) 0.3853(3) 0.0689(13) Uani 1 1 d . . . . .
H41A H 0.810483 0.878960 0.448350 0.103 Uiso 1 1 calc R U . . .
H41B H 0.743049 0.890123 0.357514 0.103 Uiso 1 1 calc R U . . .
H41C H 0.869231 0.887173 0.360943 0.103 Uiso 1 1 calc R U . . .
C42 C 0.4662(3) 0.68140(14) 0.4649(2) 0.0393(8) Uani 1 1 d . . . . .
H42A H 0.421854 0.653455 0.432475 0.047 Uiso 1 1 calc R U . . .
H42B H 0.475786 0.668469 0.526149 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4466(3) 0.79420(17) 0.5491(3) 0.0586(11) Uani 1 1 d . . . . .
H43A H 0.452122 0.776824 0.606874 0.088 Uiso 1 1 calc R U . . .
H43B H 0.402305 0.827200 0.550345 0.088 Uiso 1 1 calc R U . . .
H43C H 0.517242 0.804547 0.533409 0.088 Uiso 1 1 calc R U . . .
C44 C 0.3721(4) 0.7786(2) 0.3568(3) 0.0730(14) Uani 1 1 d . . . . .
H44A H 0.341532 0.752599 0.312933 0.109 Uiso 1 1 calc R U . . .
H44B H 0.441888 0.790374 0.340936 0.109 Uiso 1 1 calc R U . . .
H44C H 0.325834 0.810798 0.359075 0.109 Uiso 1 1 calc R U . . .
C45 C 0.2468(3) 0.7318(2) 0.4955(3) 0.0664(13) Uani 1 1 d . . . . .
H45A H 0.248663 0.712076 0.551279 0.100 Uiso 1 1 calc R U . . .
H45B H 0.208859 0.709623 0.449826 0.100 Uiso 1 1 calc R U . . .
H45C H 0.210581 0.767142 0.500820 0.100 Uiso 1 1 calc R U . . .
C1S C 0.9062(9) 0.5103(5) -0.0375(8) 0.173(9) Uani 0.5 1 d DG U P A -1
C2S C 0.9566(11) 0.4606(5) -0.0169(8) 0.122(5) Uani 0.5 1 d DG U P A -1
H2SA H 0.920117 0.426867 -0.027813 0.147 Uiso 0.5 1 calc R U P A -1
C3S C 1.0604(11) 0.4604(7) 0.0197(9) 0.185(9) Uani 0.5 1 d G U P A -1
H3SA H 1.094791 0.426388 0.033787 0.222 Uiso 0.5 1 calc R U P A -1
C4S C 1.1138(9) 0.5098(9) 0.0357(11) 0.143(7) Uani 0.5 1 d G U P A -1
H4SA H 1.184680 0.509579 0.060699 0.172 Uiso 0.5 1 calc R U P A -1
C5S C 1.0634(12) 0.5595(7) 0.0151(12) 0.32(2) Uani 0.5 1 d G U P A -1
H5SA H 1.099894 0.593248 0.026012 0.388 Uiso 0.5 1 calc R U P A -1
C6S C 0.9596(12) 0.5598(5) -0.0215(10) 0.172(9) Uani 0.5 1 d DG U P A -1
H6SA H 0.925220 0.593728 -0.035588 0.206 Uiso 0.5 1 calc R U P A -1
C7S C 0.7911(10) 0.5113(7) -0.0782(8) 0.185(8) Uani 0.5 1 d D U P A -1
H7SA H 0.768603 0.549556 -0.088324 0.277 Uiso 0.5 1 calc R U P A -1
H7SB H 0.786552 0.491387 -0.133861 0.277 Uiso 0.5 1 calc R U P A -1
H7SC H 0.745046 0.493620 -0.038297 0.277 Uiso 0.5 1 calc R U P A -1
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N3 Sc1 C38 110.21(12) . . ?
N3 Sc1 N2 81.44(10) . . ?
C38 Sc1 N2 109.71(12) . . ?
N3 Sc1 C42 100.71(12) . . ?
C38 Sc1 C42 105.72(13) . . ?
N2 Sc1 C42 141.26(12) . . ?
N3 Sc1 N1 126.28(10) . . ?
C38 Sc1 N1 115.58(12) . . ?
N2 Sc1 N1 58.08(10) . . ?
C42 Sc1 N1 92.69(12) . . ?
N3 Sc1 C9 105.42(10) . . ?
C38 Sc1 C9 115.63(12) . . ?
N2 Sc1 C9 29.58(9) . . ?
C42 Sc1 C9 118.03(12) . . ?
N1 Sc1 C9 28.51(9) . . ?
N3 P1 C19 111.38(14) . . ?
N3 P1 C26 110.23(15) . . ?
C19 P1 C26 107.70(15) . . ?
N3 P1 C20 113.96(15) . . ?
C19 P1 C20 105.21(15) . . ?
C26 P1 C20 108.05(15) . . ?
C38 Si1 C39 110.00(18) . . ?
C38 Si1 C40 111.75(17) . . ?
C39 Si1 C40 108.57(19) . . ?
C38 Si1 C41 113.13(19) . . ?
C39 Si1 C41 106.3(2) . . ?
C40 Si1 C41 106.8(2) . . ?
C42 Si2 C44 111.78(19) . . ?
C42 Si2 C43 109.99(18) . . ?
C44 Si2 C43 109.1(2) . . ?
C42 Si2 C45 113.58(19) . . ?
C44 Si2 C45 105.6(2) . . ?
C43 Si2 C45 106.53(19) . . ?
C9 N1 C1 129.7(3) . . ?
C9 N1 Sc1 96.9(2) . . ?
C1 N1 Sc1 133.3(2) . . ?
C9 N2 C14 132.3(3) . . ?
C9 N2 Sc1 96.17(19) . . ?
C14 N2 Sc1 125.6(2) . . ?
C32 N3 P1 119.2(2) . . ?
C32 N3 Sc1 118.21(19) . . ?
P1 N3 Sc1 121.09(15) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 N1 118.0(3) . . ?
C2 C1 N1 121.0(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 119.0(3) . . ?
C1 C2 C7 122.5(3) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C8 119.6(3) . . ?
C1 C6 C8 121.1(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 N2 108.8(3) . . ?
N1 C9 C10 126.0(3) . . ?
N2 C9 C10 124.9(3) . . ?
N1 C9 Sc1 54.55(17) . . ?
N2 C9 Sc1 54.25(16) . . ?
C10 C9 Sc1 176.1(2) . . ?
C13 C10 C11 110.1(3) . . ?
C13 C10 C12 108.8(3) . . ?
C11 C10 C12 105.6(3) . . ?
C13 C10 C9 110.0(3) . . ?
C11 C10 C9 112.1(3) . . ?
C12 C10 C9 110.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 126.5(3) . . ?
N2 C14 C19 115.7(3) . . ?
C15 C14 C19 117.3(3) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16A 119.1 . . ?
C17 C16 H16A 119.1 . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 H17A 120.7 . . ?
C18 C17 H17A 120.7 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C14 121.1(3) . . ?
C18 C19 P1 122.7(3) . . ?
C14 C19 P1 116.1(2) . . ?
C25 C20 C21 119.3(3) . . ?
C25 C20 P1 119.9(2) . . ?
C21 C20 P1 120.8(3) . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C20 119.6(3) . . ?
C24 C25 H25A 120.2 . . ?
C20 C25 H25A 120.2 . . ?
C31 C26 C27 118.3(3) . . ?
C31 C26 P1 118.2(3) . . ?
C27 C26 P1 123.4(3) . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31A 119.5 . . ?
C26 C31 H31A 119.5 . . ?
C37 C32 C33 117.6(3) . . ?
C37 C32 N3 123.9(3) . . ?
C33 C32 N3 118.5(3) . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C36 C37 C32 121.3(3) . . ?
C36 C37 H37A 119.3 . . ?
C32 C37 H37A 119.3 . . ?
Si1 C38 Sc1 133.47(18) . . ?
Si1 C38 H38A 103.8 . . ?
Sc1 C38 H38A 103.8 . . ?
Si1 C38 H38B 103.8 . . ?
Sc1 C38 H38B 103.8 . . ?
H38A C38 H38B 105.4 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 Sc1 124.24(18) . . ?
Si2 C42 H42A 106.3 . . ?
Sc1 C42 H42A 106.3 . . ?
Si2 C42 H42B 106.3 . . ?
Sc1 C42 H42B 106.3 . . ?
H42A C42 H42B 106.4 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 120.6(4) . . ?
C6S C1S C7S 119.4(4) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 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 N3 2.205(3) . ?
Sc1 C38 2.226(3) . ?
Sc1 N2 2.237(3) . ?
Sc1 C42 2.245(3) . ?
Sc1 N1 2.249(3) . ?
Sc1 C9 2.741(3) . ?
P1 N3 1.623(3) . ?
P1 C19 1.799(3) . ?
P1 C26 1.799(3) . ?
P1 C20 1.806(3) . ?
Si1 C38 1.835(3) . ?
Si1 C39 1.861(4) . ?
Si1 C40 1.873(4) . ?
Si1 C41 1.881(4) . ?
Si2 C42 1.841(4) . ?
Si2 C44 1.869(4) . ?
Si2 C43 1.879(4) . ?
Si2 C45 1.879(4) . ?
N1 C9 1.318(4) . ?
N1 C1 1.427(4) . ?
N2 C9 1.361(4) . ?
N2 C14 1.381(4) . ?
N3 C32 1.436(4) . ?
C1 C6 1.399(5) . ?
C1 C2 1.406(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.503(5) . ?
C3 C4 1.382(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9500 . ?
C6 C8 1.509(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.558(5) . ?
C10 C13 1.529(5) . ?
C10 C11 1.537(5) . ?
C10 C12 1.547(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 1.401(5) . ?
C14 C19 1.411(5) . ?
C15 C16 1.376(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18A 0.9500 . ?
C20 C25 1.389(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.382(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.369(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.392(5) . ?
C26 C27 1.399(5) . ?
C27 C28 1.378(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.370(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C37 1.389(5) . ?
C32 C33 1.393(5) . ?
C33 C34 1.374(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.374(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.376(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.386(5) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.543(5) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
