#------------------------------------------------------------------------------
#$Date: 2022-03-03 22:19:10 +0200 (Thu, 03 Mar 2022) $
#$Revision: 273238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519328.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_4519328
loop_
_publ_author_name
'Belli, Roman G.'
'Tafuri, Victoria C.'
'Joannou, Matthew V.'
'Roberts, Courtney C.'
_publ_section_title
;
 d0 Metal-Catalyzed Alkyl--Alkyl Cross-Coupling Enabled by a Redox-Active
 Ligand
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3094
_journal_page_last               3099
_journal_paper_doi               10.1021/acscatal.1c06002
_journal_year                    2022
_chemical_formula_sum            'C30 H50 N3 O3 Sc Si2'
_chemical_formula_weight         601.87
_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     SHELTX
_atom_sites_solution_secondary   'SHELX difference Fourier'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                96.21(2)
_cell_angle_beta                 96.947(19)
_cell_angle_gamma                109.414(17)
_cell_formula_units_Z            2
_cell_length_a                   9.295(6)
_cell_length_b                   9.951(6)
_cell_length_c                   18.689(11)
_cell_measurement_reflns_used    6468
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.22
_cell_volume                     1597.9(17)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0594P)²+0.7800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5592
_reflns_number_total             7947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c06002_si_003.cif
_cod_data_source_block           21041z_a
_cod_original_cell_volume        1598.1(17)
_cod_database_code               4519328
_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   0.987
_shelx_estimated_absorpt_t_max   0.997
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 0.35567(5) 0.62667(4) 0.24898(2) 0.01917(11) Uani 1 1 d . . . . .
Si1 Si 0.64326(7) 0.77796(7) 0.14662(4) 0.02721(16) Uani 1 1 d . . . . .
Si2 Si 0.12603(8) 0.42571(7) 0.36363(4) 0.03097(17) Uani 1 1 d . . . . .
O1 O 0.16671(17) 0.48341(17) 0.16038(8) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.44998(18) 0.44394(16) 0.24517(9) 0.0292(4) Uani 1 1 d . . . . .
O3 O 0.55191(18) 0.75757(17) 0.33554(8) 0.0272(4) Uani 1 1 d . . . . .
N1 N 0.4620(2) 0.7478(2) 0.16909(10) 0.0225(4) Uani 1 1 d . . . . .
N2 N 0.2567(2) 0.78410(19) 0.24708(10) 0.0205(4) Uani 1 1 d . . . . .
N3 N 0.2084(2) 0.58330(19) 0.33080(10) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.7530(3) 0.6948(3) 0.20728(16) 0.0383(6) Uani 1 1 d . . . . .
H1A H 0.700474 0.589903 0.198985 0.057 Uiso 1 1 calc R U . . .
H1B H 0.757796 0.733245 0.258414 0.057 Uiso 1 1 calc R U . . .
H1C H 0.858100 0.717766 0.196262 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6460(4) 0.6959(3) 0.05169(16) 0.0448(7) Uani 1 1 d . . . . .
H2A H 0.584059 0.729168 0.016291 0.067 Uiso 1 1 calc R U . . .
H2B H 0.602430 0.590478 0.046744 0.067 Uiso 1 1 calc R U . . .
H2C H 0.752791 0.725178 0.042489 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7575(3) 0.9760(3) 0.15773(14) 0.0337(6) Uani 1 1 d . . . . .
H3A H 0.849754 0.990387 0.134780 0.051 Uiso 1 1 calc R U . . .
H3B H 0.788848 1.015839 0.209802 0.051 Uiso 1 1 calc R U . . .
H3C H 0.693556 1.025234 0.134395 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3717(2) 0.8257(2) 0.14187(11) 0.0215(4) Uani 1 1 d . . . . .
C5 C 0.3792(3) 0.8804(3) 0.07613(12) 0.0279(5) Uani 1 1 d . . . . .
H5 H 0.451954 0.866945 0.047134 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2841(3) 0.9536(3) 0.05169(13) 0.0321(5) Uani 1 1 d . . . . .
H6 H 0.293300 0.990686 0.007042 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1765(3) 0.9724(3) 0.09232(13) 0.0302(5) Uani 1 1 d . . . . .
H7 H 0.110182 1.021252 0.075390 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1646(3) 0.9199(2) 0.15808(13) 0.0254(5) Uani 1 1 d . . . . .
H8 H 0.089329 0.933023 0.185554 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2611(2) 0.8483(2) 0.18463(12) 0.0210(4) Uani 1 1 d . . . . .
C10 C 0.1887(2) 0.8112(2) 0.30669(11) 0.0205(4) Uani 1 1 d . . . . .
C11 C 0.1503(3) 0.9316(2) 0.32645(13) 0.0270(5) Uani 1 1 d . . . . .
H11 H 0.163614 1.003039 0.295548 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0922(3) 0.9499(3) 0.39102(14) 0.0343(6) Uani 1 1 d . . . . .
H12 H 0.064983 1.032491 0.403244 0.041 Uiso 1 1 calc R U . . .
C13 C 0.0745(3) 0.8489(3) 0.43652(14) 0.0382(6) Uani 1 1 d . . . . .
H13 H 0.034522 0.860759 0.480269 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1153(3) 0.7287(3) 0.41849(13) 0.0309(5) Uani 1 1 d . . . . .
H14 H 0.106253 0.661126 0.451447 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1690(2) 0.7041(2) 0.35370(12) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.1224(4) 0.2702(3) 0.2970(2) 0.0547(9) Uani 1 1 d . . . . .
H16A H 0.090104 0.284295 0.247363 0.082 Uiso 1 1 calc R U . . .
H16B H 0.049180 0.180713 0.307442 0.082 Uiso 1 1 calc R U . . .
H16C H 0.226003 0.263872 0.301328 0.082 Uiso 1 1 calc R U . . .
C17 C -0.0822(3) 0.3877(3) 0.37164(17) 0.0428(7) Uani 1 1 d . . . . .
H17A H -0.137931 0.398939 0.325996 0.064 Uiso 1 1 calc R U . . .
H17B H -0.089519 0.455562 0.411945 0.064 Uiso 1 1 calc R U . . .
H17C H -0.128229 0.288786 0.381175 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2302(4) 0.4157(4) 0.45428(17) 0.0541(9) Uani 1 1 d . . . . .
H18A H 0.329010 0.404580 0.448028 0.081 Uiso 1 1 calc R U . . .
H18B H 0.166562 0.332793 0.473993 0.081 Uiso 1 1 calc R U . . .
H18C H 0.249393 0.504508 0.488153 0.081 Uiso 1 1 calc R U . . .
C19 C 0.0090(3) 0.4764(4) 0.16211(17) 0.0527(8) Uani 1 1 d . . . . .
H19A H 0.002112 0.573593 0.162437 0.063 Uiso 1 1 calc R U . . .
H19B H -0.025449 0.439955 0.206677 0.063 Uiso 1 1 calc R U . . .
C20 C -0.0892(3) 0.3784(3) 0.09681(15) 0.0441(7) Uani 1 1 d . . . . .
H20A H -0.153642 0.424813 0.070230 0.053 Uiso 1 1 calc R U . . .
H20B H -0.158070 0.288413 0.110207 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0243(3) 0.3462(3) 0.04957(15) 0.0414(6) Uani 1 1 d . . . . .
H21A H 0.028491 0.248785 0.052497 0.050 Uiso 1 1 calc R U . . .
H21B H -0.004985 0.353832 -0.002146 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1761(3) 0.4617(3) 0.08338(13) 0.0332(6) Uani 1 1 d . . . . .
H22A H 0.263809 0.429769 0.075404 0.040 Uiso 1 1 calc R U . . .
H22B H 0.188904 0.551653 0.062665 0.040 Uiso 1 1 calc R U . . .
C23 C 0.4338(3) 0.3417(3) 0.18009(16) 0.0390(6) Uani 1 1 d . . . . .
H23A H 0.471182 0.392962 0.139682 0.047 Uiso 1 1 calc R U . . .
H23B H 0.324429 0.278534 0.164000 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5328(3) 0.2543(3) 0.20306(19) 0.0495(8) Uani 1 1 d . . . . .
H24A H 0.491587 0.155236 0.175153 0.059 Uiso 1 1 calc R U . . .
H24B H 0.641376 0.301268 0.196499 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5203(3) 0.2534(3) 0.28203(19) 0.0495(8) Uani 1 1 d . . . . .
H25A H 0.607410 0.233054 0.308828 0.059 Uiso 1 1 calc R U . . .
H25B H 0.421495 0.181212 0.288326 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5271(3) 0.4056(3) 0.30737(16) 0.0382(6) Uani 1 1 d . . . . .
H26A H 0.473135 0.408656 0.349711 0.046 Uiso 1 1 calc R U . . .
H26B H 0.635696 0.472188 0.321382 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5813(3) 0.7331(3) 0.40998(14) 0.0420(7) Uani 1 1 d . . . . .
H27A H 0.686310 0.728874 0.421764 0.050 Uiso 1 1 calc R U . . .
H27B H 0.504610 0.641454 0.417591 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5670(5) 0.8589(4) 0.45633(16) 0.0631(12) Uani 0.987(7) 1 d . . P . .
H28A H 0.648288 0.892561 0.500289 0.076 Uiso 0.987(7) 1 calc R U P . .
H28B H 0.464456 0.832252 0.471948 0.076 Uiso 0.987(7) 1 calc R U P . .
C29 C 0.5864(4) 0.9749(3) 0.40842(16) 0.0521(10) Uani 0.987(7) 1 d . . P . .
H29A H 0.490535 0.997749 0.399457 0.062 Uiso 0.987(7) 1 calc R U P . .
H29B H 0.672876 1.064107 0.431548 0.062 Uiso 0.987(7) 1 calc R U P . .
C30 C 0.6201(3) 0.9125(3) 0.33887(14) 0.0371(6) Uani 1 1 d . . . . .
H30A H 0.572847 0.944137 0.296515 0.045 Uiso 1 1 calc R U . . .
H30B H 0.733068 0.942299 0.339434 0.045 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 0.0033 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'
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 N1 77.22(8) . . ?
N2 Sc1 N3 76.85(7) . . ?
N1 Sc1 N3 154.01(7) . . ?
N2 Sc1 O3 94.12(8) . . ?
N1 Sc1 O3 90.79(8) . . ?
N3 Sc1 O3 89.29(8) . . ?
N2 Sc1 O1 89.95(8) . . ?
N1 Sc1 O1 89.33(8) . . ?
N3 Sc1 O1 92.43(8) . . ?
O3 Sc1 O1 175.85(6) . . ?
N2 Sc1 O2 176.00(7) . . ?
N1 Sc1 O2 102.95(7) . . ?
N3 Sc1 O2 103.04(7) . . ?
O3 Sc1 O2 89.88(7) . . ?
O1 Sc1 O2 86.05(7) . . ?
N1 Si1 C1 110.00(11) . . ?
N1 Si1 C3 111.38(11) . . ?
C1 Si1 C3 107.98(13) . . ?
N1 Si1 C2 115.26(12) . . ?
C1 Si1 C2 104.35(14) . . ?
C3 Si1 C2 107.43(13) . . ?
N3 Si2 C16 109.26(12) . . ?
N3 Si2 C17 113.27(11) . . ?
C16 Si2 C17 104.11(14) . . ?
N3 Si2 C18 114.05(13) . . ?
C16 Si2 C18 107.74(17) . . ?
C17 Si2 C18 107.81(14) . . ?
C19 O1 C22 104.55(19) . . ?
C19 O1 Sc1 119.49(15) . . ?
C22 O1 Sc1 126.07(14) . . ?
C26 O2 C23 109.57(19) . . ?
C26 O2 Sc1 125.36(15) . . ?
C23 O2 Sc1 124.98(15) . . ?
C27 O3 C30 105.02(18) . . ?
C27 O3 Sc1 127.45(15) . . ?
C30 O3 Sc1 120.75(14) . . ?
C4 N1 Si1 119.84(15) . . ?
C4 N1 Sc1 110.25(14) . . ?
Si1 N1 Sc1 129.20(10) . . ?
C9 N2 C10 127.01(18) . . ?
C9 N2 Sc1 115.82(14) . . ?
C10 N2 Sc1 117.13(14) . . ?
C15 N3 Si2 118.88(15) . . ?
C15 N3 Sc1 111.07(13) . . ?
Si2 N3 Sc1 129.82(10) . . ?
C5 C4 N1 125.3(2) . . ?
C5 C4 C9 117.6(2) . . ?
N1 C4 C9 117.16(18) . . ?
C6 C5 C4 122.3(2) . . ?
C7 C6 C5 119.7(2) . . ?
C6 C7 C8 120.1(2) . . ?
C7 C8 C9 121.3(2) . . ?
N2 C9 C8 127.4(2) . . ?
N2 C9 C4 113.44(19) . . ?
C8 C9 C4 119.0(2) . . ?
C11 C10 N2 127.2(2) . . ?
C11 C10 C15 119.1(2) . . ?
N2 C10 C15 113.53(18) . . ?
C10 C11 C12 121.3(2) . . ?
C13 C12 C11 119.9(2) . . ?
C12 C13 C14 119.7(2) . . ?
C13 C14 C15 122.1(2) . . ?
C14 C15 N3 125.4(2) . . ?
C14 C15 C10 117.8(2) . . ?
N3 C15 C10 116.84(19) . . ?
O1 C19 C20 107.9(2) . . ?
C19 C20 C21 105.2(2) . . ?
C22 C21 C20 102.7(2) . . ?
O1 C22 C21 104.2(2) . . ?
O2 C23 C24 104.9(2) . . ?
C25 C24 C23 102.3(2) . . ?
C24 C25 C26 102.5(2) . . ?
O2 C26 C25 104.7(2) . . ?
O3 C27 C28 105.2(2) . . ?
C27 C28 C29 105.4(2) . . ?
C30 C29 C28 105.0(3) . . ?
O3 C30 C29 104.7(2) . . ?
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 2.065(2) . ?
Sc1 N1 2.148(2) . ?
Sc1 N3 2.157(2) . ?
Sc1 O3 2.2117(19) . ?
Sc1 O1 2.2317(19) . ?
Sc1 O2 2.2642(19) . ?
Si1 N1 1.722(2) . ?
Si1 C1 1.869(3) . ?
Si1 C3 1.877(3) . ?
Si1 C2 1.878(3) . ?
Si2 N3 1.716(2) . ?
Si2 C16 1.867(3) . ?
Si2 C17 1.873(3) . ?
Si2 C18 1.877(3) . ?
O1 C19 1.449(3) . ?
O1 C22 1.449(3) . ?
O2 C26 1.445(3) . ?
O2 C23 1.457(3) . ?
O3 C27 1.448(3) . ?
O3 C30 1.450(3) . ?
N1 C4 1.407(3) . ?
N2 C9 1.389(3) . ?
N2 C10 1.390(3) . ?
N3 C15 1.408(3) . ?
C4 C5 1.397(3) . ?
C4 C9 1.435(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.374(4) . ?
C7 C8 1.388(3) . ?
C8 C9 1.398(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.433(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.368(4) . ?
C13 C14 1.391(4) . ?
C14 C15 1.392(3) . ?
C19 C20 1.468(4) . ?
C20 C21 1.545(4) . ?
C21 C22 1.503(4) . ?
C23 C24 1.518(4) . ?
C24 C25 1.495(5) . ?
C25 C26 1.515(4) . ?
C27 C28 1.496(5) . ?
C28 C29 1.514(5) . ?
C29 C30 1.492(4) . ?
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
C1 Si1 N1 C4 166.35(17) . . . . ?
C3 Si1 N1 C4 46.7(2) . . . . ?
C2 Si1 N1 C4 -76.0(2) . . . . ?
C1 Si1 N1 Sc1 -3.03(17) . . . . ?
C3 Si1 N1 Sc1 -122.71(14) . . . . ?
C2 Si1 N1 Sc1 114.58(16) . . . . ?
C16 Si2 N3 C15 154.28(19) . . . . ?
C17 Si2 N3 C15 38.7(2) . . . . ?
C18 Si2 N3 C15 -85.1(2) . . . . ?
C16 Si2 N3 Sc1 -19.61(19) . . . . ?
C17 Si2 N3 Sc1 -135.17(15) . . . . ?
C18 Si2 N3 Sc1 101.01(17) . . . . ?
Si1 N1 C4 C5 28.7(3) . . . . ?
Sc1 N1 C4 C5 -160.08(19) . . . . ?
Si1 N1 C4 C9 -152.53(16) . . . . ?
Sc1 N1 C4 C9 18.7(2) . . . . ?
N1 C4 C5 C6 178.5(2) . . . . ?
C9 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C10 N2 C9 C8 -20.0(4) . . . . ?
Sc1 N2 C9 C8 157.68(19) . . . . ?
C10 N2 C9 C4 165.0(2) . . . . ?
Sc1 N2 C9 C4 -17.3(2) . . . . ?
C7 C8 C9 N2 -176.3(2) . . . . ?
C7 C8 C9 C4 -1.6(3) . . . . ?
C5 C4 C9 N2 176.96(19) . . . . ?
N1 C4 C9 N2 -1.9(3) . . . . ?
C5 C4 C9 C8 1.5(3) . . . . ?
N1 C4 C9 C8 -177.4(2) . . . . ?
C9 N2 C10 C11 -19.5(4) . . . . ?
Sc1 N2 C10 C11 162.80(19) . . . . ?
C9 N2 C10 C15 165.2(2) . . . . ?
Sc1 N2 C10 C15 -12.5(2) . . . . ?
N2 C10 C11 C12 -175.4(2) . . . . ?
C15 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 -2.4(4) . . . . ?
C13 C14 C15 N3 -178.2(2) . . . . ?
C13 C14 C15 C10 3.0(4) . . . . ?
Si2 N3 C15 C14 24.6(3) . . . . ?
Sc1 N3 C15 C14 -160.4(2) . . . . ?
Si2 N3 C15 C10 -156.54(16) . . . . ?
Sc1 N3 C15 C10 18.4(2) . . . . ?
C11 C10 C15 C14 -1.6(3) . . . . ?
N2 C10 C15 C14 174.1(2) . . . . ?
C11 C10 C15 N3 179.4(2) . . . . ?
N2 C10 C15 N3 -4.8(3) . . . . ?
C22 O1 C19 C20 30.6(3) . . . . ?
Sc1 O1 C19 C20 178.30(19) . . . . ?
O1 C19 C20 C21 -8.8(4) . . . . ?
C19 C20 C21 C22 -15.2(3) . . . . ?
C19 O1 C22 C21 -40.2(3) . . . . ?
Sc1 O1 C22 C21 174.93(15) . . . . ?
C20 C21 C22 O1 33.8(3) . . . . ?
C26 O2 C23 C24 -10.4(3) . . . . ?
Sc1 O2 C23 C24 172.88(16) . . . . ?
O2 C23 C24 C25 31.3(3) . . . . ?
C23 C24 C25 C26 -39.7(3) . . . . ?
C23 O2 C26 C25 -14.5(3) . . . . ?
Sc1 O2 C26 C25 162.15(16) . . . . ?
C24 C25 C26 O2 33.9(3) . . . . ?
C30 O3 C27 C28 36.2(3) . . . . ?
Sc1 O3 C27 C28 -114.6(2) . . . . ?
O3 C27 C28 C29 -19.8(3) . . . . ?
C27 C28 C29 C30 -3.3(4) . . . . ?
C27 O3 C30 C29 -38.3(3) . . . . ?
Sc1 O3 C30 C29 114.8(2) . . . . ?
C28 C29 C30 O3 25.1(3) . . . . ?
