#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:12:35 +0100 (vie 05 de feb de 2021) $
#$Revision: 261661 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/61/7706120.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_7706120
loop_
_publ_author_name
'Ren, Wenhui'
'Liu, Hui'
'You, Fen'
'Mao, Pengjuan'
'So, Yat-Ming'
'Kang, Xiaohui'
'Shi, Xiaochao'
_publ_section_title
;
 Unsymmetrical diarylamido-based rare-earth alkyl complexes: their
 synthesis and catalytic performance in isoprene polymerization.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1334
_journal_page_last               1343
_journal_paper_doi               10.1039/d0dt04040a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C37 H48 N2 O P Sc Si2'
_chemical_formula_weight         668.88
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-08-28 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.6730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8334(3)
_cell_length_b                   28.3891(8)
_cell_length_c                   13.0622(4)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.98
_cell_measurement_theta_min      4.01
_cell_volume                     3782.79(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30846
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.022
_diffrn_reflns_theta_min         3.407
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0323
_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)+(0.0434P)²+1.2675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6720
_reflns_number_total             7729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04040a3.cif
_cod_data_source_block           ga_90516b_a
_cod_depositor_comments
'Adding full bibliography for 7706120--7706123.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706120
_shelx_shelxl_version_number     2016/6
_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   0.723
_shelx_estimated_absorpt_t_max   0.910
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 0.36541(3) 0.33728(2) 0.70151(2) 0.02051(8) Uani 1 1 d . . . . .
P1 P 0.24104(4) 0.41665(2) 0.57084(3) 0.02219(9) Uani 1 1 d . . . . .
Si1 Si 0.64902(4) 0.39431(2) 0.90053(3) 0.02944(11) Uani 1 1 d . . . . .
Si2 Si 0.44407(5) 0.29146(2) 0.47282(3) 0.03182(11) Uani 1 1 d . . . . .
O1 O 0.39481(12) 0.26390(4) 0.99856(9) 0.0346(3) Uani 1 1 d . . . . .
N1 N 0.36997(13) 0.28374(4) 0.82646(10) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.21780(12) 0.36643(5) 0.75740(10) 0.0250(3) Uani 1 1 d . . . . .
C1 C 0.39633(19) 0.23196(6) 0.83349(14) 0.0365(4) Uani 1 1 d . . . . .
C2 C 0.4503(2) 0.22503(7) 0.95695(15) 0.0426(4) Uani 1 1 d . . . . .
H2A H 0.421834 0.194433 0.977794 0.051 Uiso 1 1 calc R U . . .
H2B H 0.547266 0.226393 0.984385 0.051 Uiso 1 1 calc R U . . .
C3 C 0.36068(14) 0.29659(6) 0.91901(12) 0.0262(3) Uani 1 1 d . . . . .
C4 C 0.31507(15) 0.34103(6) 0.94709(12) 0.0275(3) Uani 1 1 d . . . . .
C5 C 0.23810(15) 0.37259(6) 0.86730(12) 0.0269(3) Uani 1 1 d . . . . .
C6 C 0.18690(18) 0.41244(6) 0.90439(14) 0.0357(4) Uani 1 1 d . . . . .
H6 H 0.131925 0.433694 0.852799 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2150(2) 0.42106(7) 1.01336(15) 0.0434(4) Uani 1 1 d . . . . .
H7 H 0.181357 0.448600 1.035857 0.052 Uiso 1 1 calc R U . . .
C8 C 0.29211(19) 0.39000(7) 1.09134(14) 0.0429(4) Uani 1 1 d . . . . .
H8 H 0.310793 0.396211 1.166510 0.051 Uiso 1 1 calc R U . . .
C9 C 0.34057(17) 0.35054(7) 1.05869(13) 0.0358(4) Uani 1 1 d . . . . .
H9 H 0.392264 0.329111 1.111735 0.043 Uiso 1 1 calc R U . . .
C10 C 0.09321(14) 0.37881(5) 0.68446(11) 0.0235(3) Uani 1 1 d . . . . .
C11 C 0.08457(15) 0.40294(5) 0.58788(11) 0.0234(3) Uani 1 1 d . . . . .
C12 C -0.03836(15) 0.41220(5) 0.51112(12) 0.0272(3) Uani 1 1 d . . . . .
H12 H -0.044065 0.428198 0.445799 0.033 Uiso 1 1 calc R U . . .
C13 C -0.15220(16) 0.39838(6) 0.52885(13) 0.0317(3) Uani 1 1 d . . . . .
H13 H -0.235303 0.404793 0.475930 0.038 Uiso 1 1 calc R U . . .
C14 C -0.14412(16) 0.37512(6) 0.62437(14) 0.0335(4) Uani 1 1 d . . . . .
H14 H -0.221940 0.365794 0.637069 0.040 Uiso 1 1 calc R U . . .
C15 C -0.02297(16) 0.36547(6) 0.70122(13) 0.0309(3) Uani 1 1 d . . . . .
H15 H -0.018611 0.349558 0.766316 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4947(3) 0.21905(8) 0.77921(18) 0.0590(6) Uani 1 1 d . . . . .
H16A H 0.458174 0.226261 0.701421 0.089 Uiso 1 1 calc R U . . .
H16B H 0.514417 0.185315 0.788970 0.089 Uiso 1 1 calc R U . . .
H16C H 0.575387 0.237181 0.812043 0.089 Uiso 1 1 calc R U . . .
C17 C 0.2656(3) 0.20669(7) 0.78296(17) 0.0551(6) Uani 1 1 d . . . . .
H17A H 0.225798 0.216426 0.706930 0.083 Uiso 1 1 calc R U . . .
H17B H 0.206817 0.214825 0.823196 0.083 Uiso 1 1 calc R U . . .
H17C H 0.280182 0.172567 0.786300 0.083 Uiso 1 1 calc R U . . .
C18 C 0.29682(15) 0.47171(5) 0.64341(11) 0.0255(3) Uani 1 1 d . . . . .
C19 C 0.41903(17) 0.48885(6) 0.64639(14) 0.0345(4) Uani 1 1 d . . . . .
H19 H 0.469549 0.471626 0.612206 0.041 Uiso 1 1 calc R U . . .
C20 C 0.46675(19) 0.53080(7) 0.69891(16) 0.0426(4) Uani 1 1 d . . . . .
H20 H 0.549119 0.542525 0.699519 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3950(2) 0.55562(7) 0.75038(15) 0.0433(4) Uani 1 1 d . . . . .
H21 H 0.428340 0.584207 0.787084 0.052 Uiso 1 1 calc R U . . .
C22 C 0.27453(19) 0.53878(6) 0.74840(14) 0.0390(4) Uani 1 1 d . . . . .
H22 H 0.225330 0.555855 0.784021 0.047 Uiso 1 1 calc R U . . .
C23 C 0.22497(17) 0.49716(6) 0.69480(12) 0.0304(3) Uani 1 1 d . . . . .
H23 H 0.141663 0.486004 0.693199 0.037 Uiso 1 1 calc R U . . .
C24 C 0.18662(15) 0.43566(5) 0.42885(12) 0.0253(3) Uani 1 1 d . . . . .
C25 C 0.17136(18) 0.48277(6) 0.39956(13) 0.0325(4) Uani 1 1 d . . . . .
H25 H 0.199905 0.506328 0.454128 0.039 Uiso 1 1 calc R U . . .
C26 C 0.11478(19) 0.49598(7) 0.29129(14) 0.0389(4) Uani 1 1 d . . . . .
H26 H 0.105049 0.528402 0.272247 0.047 Uiso 1 1 calc R U . . .
C27 C 0.07307(19) 0.46229(7) 0.21211(13) 0.0400(4) Uani 1 1 d . . . . .
H27 H 0.033220 0.471359 0.138281 0.048 Uiso 1 1 calc R U . . .
C28 C 0.08881(19) 0.41514(7) 0.23937(14) 0.0399(4) Uani 1 1 d . . . . .
H28 H 0.059617 0.391832 0.184272 0.048 Uiso 1 1 calc R U . . .
C29 C 0.14720(17) 0.40174(6) 0.34709(13) 0.0337(4) Uani 1 1 d . . . . .
H29 H 0.160381 0.369284 0.365216 0.040 Uiso 1 1 calc R U . . .
C30 C 0.56596(15) 0.36669(6) 0.76701(12) 0.0287(3) Uani 1 1 d . . . . .
H30A H 0.624476 0.340655 0.762032 0.034 Uiso 1 1 calc R U . . .
H30B H 0.570601 0.390420 0.712877 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6925(2) 0.34840(8) 1.01028(15) 0.0472(5) Uani 1 1 d . . . . .
H31A H 0.612103 0.334661 1.015970 0.071 Uiso 1 1 calc R U . . .
H31B H 0.743286 0.362938 1.079761 0.071 Uiso 1 1 calc R U . . .
H31C H 0.744919 0.323624 0.992421 0.071 Uiso 1 1 calc R U . . .
C32 C 0.8065(2) 0.42415(10) 0.90908(18) 0.0612(6) Uani 1 1 d . . . . .
H32A H 0.866253 0.401134 0.894987 0.092 Uiso 1 1 calc R U . . .
H32B H 0.846876 0.437535 0.981892 0.092 Uiso 1 1 calc R U . . .
H32C H 0.788634 0.449377 0.854820 0.092 Uiso 1 1 calc R U . . .
C33 C 0.5457(2) 0.44029(7) 0.93435(15) 0.0440(4) Uani 1 1 d . . . . .
H33A H 0.514681 0.462679 0.873978 0.066 Uiso 1 1 calc R U . . .
H33B H 0.597815 0.457029 1.000361 0.066 Uiso 1 1 calc R U . . .
H33C H 0.470289 0.425293 0.946474 0.066 Uiso 1 1 calc R U . . .
C34 C 0.32696(15) 0.29539(6) 0.54812(12) 0.0260(3) Uani 1 1 d . . . . .
H34A H 0.309643 0.262659 0.565660 0.031 Uiso 1 1 calc R U . . .
H34B H 0.243745 0.307440 0.495984 0.031 Uiso 1 1 calc R U . . .
C35 C 0.49142(19) 0.35167(8) 0.44058(16) 0.0463(5) Uani 1 1 d . . . . .
H35A H 0.412933 0.368622 0.395996 0.069 Uiso 1 1 calc R U . . .
H35B H 0.553044 0.348870 0.400556 0.069 Uiso 1 1 calc R U . . .
H35C H 0.533060 0.369020 0.508330 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5978(2) 0.26014(9) 0.55339(19) 0.0586(6) Uani 1 1 d . . . . .
H36A H 0.635647 0.275367 0.624452 0.088 Uiso 1 1 calc R U . . .
H36B H 0.660693 0.261431 0.514354 0.088 Uiso 1 1 calc R U . . .
H36C H 0.577524 0.227196 0.563625 0.088 Uiso 1 1 calc R U . . .
C37 C 0.3761(3) 0.25992(10) 0.33912(18) 0.0672(7) Uani 1 1 d . . . . .
H37A H 0.347294 0.228312 0.351189 0.101 Uiso 1 1 calc R U . . .
H37B H 0.444162 0.257384 0.305467 0.101 Uiso 1 1 calc R U . . .
H37C H 0.301361 0.277600 0.290946 0.101 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3700 1.2039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
N2 Sc1 C30 118.18(6) . . ?
N2 Sc1 N1 81.24(5) . . ?
C30 Sc1 N1 101.44(5) . . ?
N2 Sc1 C34 125.10(5) . . ?
C30 Sc1 C34 114.07(6) . . ?
N1 Sc1 C34 104.19(5) . . ?
N2 Sc1 P1 69.14(3) . . ?
C30 Sc1 P1 97.86(4) . . ?
N1 Sc1 P1 149.77(4) . . ?
C34 Sc1 P1 88.64(4) . . ?
C18 P1 C11 106.17(7) . . ?
C18 P1 C24 102.22(7) . . ?
C11 P1 C24 101.02(7) . . ?
C18 P1 Sc1 110.89(5) . . ?
C11 P1 Sc1 91.69(5) . . ?
C24 P1 Sc1 139.52(5) . . ?
C30 Si1 C33 112.34(8) . . ?
C30 Si1 C32 113.12(9) . . ?
C33 Si1 C32 106.04(11) . . ?
C30 Si1 C31 110.11(9) . . ?
C33 Si1 C31 108.74(9) . . ?
C32 Si1 C31 106.20(11) . . ?
C34 Si2 C36 111.68(8) . . ?
C34 Si2 C35 110.67(8) . . ?
C36 Si2 C35 107.55(11) . . ?
C34 Si2 C37 113.47(9) . . ?
C36 Si2 C37 107.03(12) . . ?
C35 Si2 C37 106.10(11) . . ?
C3 O1 C2 106.03(12) . . ?
C3 N1 C1 106.99(12) . . ?
C3 N1 Sc1 120.18(10) . . ?
C1 N1 Sc1 132.50(10) . . ?
C5 N2 C10 116.74(12) . . ?
C5 N2 Sc1 121.74(10) . . ?
C10 N2 Sc1 121.48(9) . . ?
N1 C1 C16 111.12(15) . . ?
N1 C1 C17 107.80(15) . . ?
C16 C1 C17 112.45(18) . . ?
N1 C1 C2 100.86(14) . . ?
C16 C1 C2 112.54(16) . . ?
C17 C1 C2 111.39(16) . . ?
O1 C2 C1 103.76(13) . . ?
O1 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N1 C3 O1 115.89(14) . . ?
N1 C3 C4 128.41(14) . . ?
O1 C3 C4 115.68(13) . . ?
C5 C4 C9 120.04(15) . . ?
C5 C4 C3 122.19(13) . . ?
C9 C4 C3 117.56(15) . . ?
N2 C5 C4 122.09(14) . . ?
N2 C5 C6 120.71(14) . . ?
C4 C5 C6 117.13(14) . . ?
C7 C6 C5 121.43(17) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.94(17) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 119.35(15) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C4 121.07(17) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C15 C10 N2 122.23(13) . . ?
C15 C10 C11 118.59(14) . . ?
N2 C10 C11 119.06(13) . . ?
C12 C11 C10 119.59(14) . . ?
C12 C11 P1 124.97(12) . . ?
C10 C11 P1 115.34(11) . . ?
C13 C12 C11 120.93(14) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.64(15) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.20(15) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 121.03(15) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.99(15) . . ?
C23 C18 P1 123.76(12) . . ?
C19 C18 P1 117.25(12) . . ?
C20 C19 C18 120.33(17) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.20(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.84(17) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.47(17) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.17(16) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C25 C24 C29 118.56(14) . . ?
C25 C24 P1 122.20(12) . . ?
C29 C24 P1 118.96(12) . . ?
C24 C25 C26 120.80(16) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.02(17) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.12(16) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.12(16) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.33(16) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
Si1 C30 Sc1 128.91(8) . . ?
Si1 C30 H30A 105.1 . . ?
Sc1 C30 H30A 105.1 . . ?
Si1 C30 H30B 105.1 . . ?
Sc1 C30 H30B 105.1 . . ?
H30A C30 H30B 105.9 . . ?
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 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 Sc1 123.46(8) . . ?
Si2 C34 H34A 106.5 . . ?
Sc1 C34 H34A 106.5 . . ?
Si2 C34 H34B 106.5 . . ?
Sc1 C34 H34B 106.5 . . ?
H34A C34 H34B 106.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 N2 2.1357(13) . ?
Sc1 C30 2.2132(16) . ?
Sc1 N1 2.2186(12) . ?
Sc1 C34 2.2450(15) . ?
Sc1 P1 2.8735(4) . ?
P1 C18 1.8226(16) . ?
P1 C11 1.8244(16) . ?
P1 C24 1.8282(15) . ?
Si1 C30 1.8465(16) . ?
Si1 C33 1.867(2) . ?
Si1 C32 1.874(2) . ?
Si1 C31 1.8765(19) . ?
Si2 C34 1.8520(16) . ?
Si2 C36 1.868(2) . ?
Si2 C35 1.873(2) . ?
Si2 C37 1.878(2) . ?
O1 C3 1.3487(18) . ?
O1 C2 1.447(2) . ?
N1 C3 1.299(2) . ?
N1 C1 1.494(2) . ?
N2 C5 1.3881(18) . ?
N2 C10 1.4097(19) . ?
C1 C16 1.511(3) . ?
C1 C17 1.525(3) . ?
C1 C2 1.532(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.446(2) . ?
C4 C5 1.414(2) . ?
C4 C9 1.415(2) . ?
C5 C6 1.415(2) . ?
C6 C7 1.374(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.365(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.400(2) . ?
C10 C11 1.411(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.389(2) . ?
C18 C19 1.399(2) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 C29 1.394(2) . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
