#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:14:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179833 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012969.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_7012969
loop_
_publ_author_name
'Emslie, David J. H.'
'Piers, Warren E.'
'Parvez, Masood'
_publ_section_title
;
 Synthesis and thermal reactivity of organoscandium and yttrium
 complexes of sterically less bulky salicylaldiminato ligandsElectronic
 supplementary information (ESI) available: Further experimental
 details. See http://www.rsc.org/suppdata/dt/b3/b303097k/
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2615
_journal_paper_doi               10.1039/b303097k
_journal_year                    2003
_chemical_formula_sum            'C42 H55 N2 O3 Sc Si'
_chemical_formula_weight         708.93
_chemical_name_common            '[(L1)Sc(THF){(tBuC6H3O)CHCH2SiMe3-NPh}]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5003(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   16.67660(10)
_cell_length_b                   20.5525(2)
_cell_length_c                   35.7789(4)
_cell_measurement_temperature    170(2)
_cell_volume                     12240.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            38126
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9522
_exptl_absorpt_correction_type   'multi-scan method'
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         21153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+7.5206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                15121
_reflns_number_total             21153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303097k.txt
_cod_data_source_block           n7a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7012969
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.51877(3) 0.20418(2) 0.408893(12) 0.02694(11) Uani 1 1 d . . .
Sc2 Sc 0.68851(3) -0.28222(2) 0.269270(12) 0.02363(11) Uani 1 1 d . . .
Sc3 Sc 0.69118(3) -0.27131(2) -0.077162(12) 0.02724(11) Uani 1 1 d . . .
Si1 Si 0.55297(5) 0.36617(4) 0.50940(2) 0.03662(18) Uani 1 1 d . . .
Si2 Si 0.58102(5) -0.48753(4) 0.21493(3) 0.0520(2) Uani 1 1 d . . .
Si3 Si 0.80756(5) -0.49359(3) -0.09903(2) 0.03893(19) Uani 1 1 d . . .
O11 O 0.49241(10) 0.14305(7) 0.36812(4) 0.0313(4) Uani 1 1 d . . .
O12 O 0.49789(10) 0.29417(7) 0.39266(4) 0.0322(4) Uani 1 1 d . . .
O13 O 0.64708(10) 0.22290(8) 0.40136(5) 0.0365(4) Uani 1 1 d . . .
O21 O 0.71078(9) -0.19087(7) 0.28137(4) 0.0283(4) Uani 1 1 d . . .
O22 O 0.66332(9) -0.29185(8) 0.21507(4) 0.0281(4) Uani 1 1 d . . .
O23 O 0.80598(9) -0.32376(8) 0.25843(4) 0.0309(4) Uani 1 1 d . . .
O31 O 0.66663(10) -0.17786(8) -0.07925(4) 0.0332(4) Uani 1 1 d . . .
O32 O 0.71874(10) -0.30123(8) -0.12678(4) 0.0329(4) Uani 1 1 d . . .
O33 O 0.57649(10) -0.32066(8) -0.08917(5) 0.0392(4) Uani 1 1 d . A .
N11 N 0.56721(12) 0.11197(9) 0.43812(5) 0.0295(5) Uani 1 1 d . . .
N12 N 0.42996(12) 0.21606(9) 0.44668(5) 0.0283(5) Uani 1 1 d . . .
N21 N 0.72495(11) -0.29545(9) 0.33152(5) 0.0270(4) Uani 1 1 d . . .
N22 N 0.57167(11) -0.31174(9) 0.27774(5) 0.0256(4) Uani 1 1 d . . .
N31 N 0.63093(12) -0.26247(9) -0.02100(5) 0.0295(5) Uani 1 1 d . . .
N32 N 0.80730(12) -0.29795(9) -0.05787(5) 0.0302(5) Uani 1 1 d . . .
C110 C 0.55633(15) 0.05404(12) 0.42474(7) 0.0309(6) Uani 1 1 d . . .
H110 H 0.5683 0.0171 0.4406 0.037 Uiso 1 1 d R . .
C111 C 0.49894(14) 0.08051(11) 0.35925(6) 0.0269(5) Uani 1 1 d . . .
C112 C 0.52774(14) 0.03556(11) 0.38726(7) 0.0287(6) Uani 1 1 d . . .
C113 C 0.53292(15) -0.03070(12) 0.37817(7) 0.0333(6) Uani 1 1 d . . .
H113 H 0.5508 -0.0612 0.3972 0.040 Uiso 1 1 d R . .
C114 C 0.51168(16) -0.05226(12) 0.34278(7) 0.0368(6) Uani 1 1 d . . .
H114 H 0.5166 -0.0975 0.3367 0.044 Uiso 1 1 d R . .
C115 C 0.48430(15) -0.00774(12) 0.31553(7) 0.0336(6) Uani 1 1 d . . .
H115 H 0.4700 -0.0223 0.2905 0.040 Uiso 1 1 d R . .
C116 C 0.47710(14) 0.05838(11) 0.32251(6) 0.0284(5) Uani 1 1 d . . .
C117 C 0.44527(17) 0.10557(12) 0.29193(7) 0.0363(6) Uani 1 1 d . . .
C118 C 0.50808(19) 0.15857(14) 0.28535(8) 0.0519(8) Uani 1 1 d . . .
118A H 0.4870 0.1881 0.2664 0.062 Uiso 1 1 d R . .
118B H 0.5556 0.1381 0.2771 0.062 Uiso 1 1 d R . .
118C H 0.5212 0.1821 0.3081 0.062 Uiso 1 1 d R . .
C119 C 0.36697(18) 0.13674(14) 0.30330(8) 0.0499(8) Uani 1 1 d . . .
119A H 0.3479 0.1664 0.2840 0.060 Uiso 1 1 d R . .
119B H 0.3765 0.1599 0.3264 0.060 Uiso 1 1 d R . .
119C H 0.3274 0.1035 0.3063 0.060 Uiso 1 1 d R . .
C120 C 0.4270(2) 0.07063(15) 0.25432(7) 0.0593(9) Uani 1 1 d . . .
120A H 0.4069 0.1011 0.2357 0.071 Uiso 1 1 d R . .
120B H 0.3878 0.0372 0.2574 0.071 Uiso 1 1 d R . .
120C H 0.4757 0.0514 0.2465 0.071 Uiso 1 1 d R . .
C121 C 0.59797(15) 0.11754(11) 0.47653(6) 0.0301(6) Uani 1 1 d . . .
C122 C 0.55731(16) 0.09056(12) 0.50541(7) 0.0344(6) Uani 1 1 d . . .
H122 H 0.5085 0.0669 0.4995 0.041 Uiso 1 1 d R . .
C123 C 0.58725(17) 0.09920(13) 0.54214(7) 0.0424(7) Uani 1 1 d . . .
H123 H 0.5594 0.0813 0.5625 0.051 Uiso 1 1 d R . .
C124 C 0.65685(18) 0.13408(14) 0.55014(8) 0.0459(7) Uani 1 1 d . . .
H124 H 0.6772 0.1388 0.5757 0.055 Uiso 1 1 d R . .
C125 C 0.69723(17) 0.16040(14) 0.52127(8) 0.0467(7) Uani 1 1 d . . .
H125 H 0.7453 0.1852 0.5268 0.056 Uiso 1 1 d R . .
C126 C 0.66769(16) 0.15280(13) 0.48459(7) 0.0393(6) Uani 1 1 d . . .
H126 H 0.6962 0.1707 0.4645 0.047 Uiso 1 1 d R . .
C130 C 0.43890(15) 0.28048(11) 0.46514(6) 0.0294(6) Uani 1 1 d . . .
H130 H 0.4032 0.2804 0.4852 0.035 Uiso 1 1 d R . .
C131 C 0.44991(15) 0.34226(11) 0.40389(7) 0.0295(6) Uani 1 1 d . . .
C132 C 0.41599(14) 0.33616(11) 0.43869(7) 0.0288(5) Uani 1 1 d . . .
C133 C 0.36501(15) 0.38440(12) 0.45044(7) 0.0354(6) Uani 1 1 d . . .
H133 H 0.3411 0.3794 0.4740 0.043 Uiso 1 1 d R . .
C134 C 0.34894(17) 0.43876(13) 0.42867(8) 0.0454(7) Uani 1 1 d . . .
H134 H 0.3134 0.4719 0.4369 0.054 Uiso 1 1 d R . .
C135 C 0.38379(17) 0.44517(13) 0.39495(8) 0.0446(7) Uani 1 1 d . . .
H135 H 0.3743 0.4833 0.3798 0.053 Uiso 1 1 d R . .
C136 C 0.43459(16) 0.39782(12) 0.38124(7) 0.0355(6) Uani 1 1 d . . .
C137 C 0.47239(17) 0.40552(12) 0.34341(7) 0.0414(7) Uani 1 1 d . . .
C138 C 0.4571(2) 0.47393(14) 0.32685(9) 0.0641(9) Uani 1 1 d . . .
138A H 0.4805 0.4782 0.3031 0.077 Uiso 1 1 d R . .
138B H 0.4798 0.5060 0.3439 0.077 Uiso 1 1 d R . .
138C H 0.4000 0.4803 0.3236 0.077 Uiso 1 1 d R . .
C139 C 0.4366(2) 0.35533(15) 0.31540(8) 0.0574(9) Uani 1 1 d . . .
139A H 0.4596 0.3596 0.2916 0.069 Uiso 1 1 d R . .
139B H 0.3797 0.3627 0.3124 0.069 Uiso 1 1 d R . .
139C H 0.4465 0.3123 0.3250 0.069 Uiso 1 1 d R . .
C140 C 0.56372(19) 0.39706(15) 0.34761(9) 0.0566(8) Uani 1 1 d . . .
140A H 0.5860 0.4018 0.3236 0.068 Uiso 1 1 d R . .
140B H 0.5760 0.3545 0.3574 0.068 Uiso 1 1 d R . .
140C H 0.5863 0.4294 0.3645 0.068 Uiso 1 1 d R . .
C141 C 0.39429(14) 0.16668(11) 0.46637(7) 0.0286(5) Uani 1 1 d . . .
C142 C 0.36818(15) 0.11048(11) 0.44675(7) 0.0337(6) Uani 1 1 d . . .
H142 H 0.3730 0.1081 0.4202 0.040 Uiso 1 1 d R . .
C143 C 0.33521(16) 0.05788(13) 0.46457(8) 0.0429(7) Uani 1 1 d . . .
H143 H 0.3190 0.0204 0.4499 0.052 Uiso 1 1 d R . .
C144 C 0.32642(17) 0.05907(14) 0.50268(9) 0.0473(8) Uani 1 1 d . . .
H144 H 0.3034 0.0227 0.5150 0.057 Uiso 1 1 d R . .
C145 C 0.35114(17) 0.11354(14) 0.52249(8) 0.0448(7) Uani 1 1 d . . .
H145 H 0.3458 0.1151 0.5490 0.054 Uiso 1 1 d R . .
C146 C 0.38411(15) 0.16723(12) 0.50532(7) 0.0359(6) Uani 1 1 d . . .
H146 H 0.3999 0.2053 0.5195 0.043 Uiso 1 1 d R . .
C147 C 0.52497(15) 0.28932(12) 0.48325(7) 0.0323(6) Uani 1 1 d . . .
H14A H 0.5627 0.2845 0.4631 0.039 Uiso 1 1 calc R . .
H14B H 0.5353 0.2526 0.5008 0.039 Uiso 1 1 calc R . .
C148 C 0.64991(17) 0.34800(15) 0.53578(8) 0.0526(8) Uani 1 1 d . . .
148A H 0.6675 0.3857 0.5499 0.063 Uiso 1 1 d R . .
148B H 0.6898 0.3364 0.5187 0.063 Uiso 1 1 d R . .
148C H 0.6423 0.3124 0.5526 0.063 Uiso 1 1 d R . .
C149 C 0.47629(18) 0.38594(15) 0.54348(8) 0.0509(8) Uani 1 1 d . . .
149A H 0.4918 0.4253 0.5564 0.061 Uiso 1 1 d R . .
149B H 0.4726 0.3512 0.5613 0.061 Uiso 1 1 d R . .
149C H 0.4250 0.3921 0.5302 0.061 Uiso 1 1 d R . .
C150 C 0.56976(19) 0.43494(13) 0.47693(8) 0.0503(8) Uani 1 1 d . . .
150A H 0.5838 0.4734 0.4911 0.060 Uiso 1 1 d R . .
150B H 0.5213 0.4427 0.4617 0.060 Uiso 1 1 d R . .
150C H 0.6125 0.4242 0.4612 0.060 Uiso 1 1 d R . .
C151 C 0.69422(18) 0.18162(14) 0.37809(8) 0.0508(8) Uani 1 1 d . . .
151A H 0.7307 0.1564 0.3940 0.061 Uiso 1 1 d R . .
151B H 0.6585 0.1530 0.3639 0.061 Uiso 1 1 d R . .
C152 C 0.7378(2) 0.22809(19) 0.35518(10) 0.0811(12) Uani 1 1 d . . .
152A H 0.7874 0.2103 0.3476 0.097 Uiso 1 1 d R . .
152B H 0.7035 0.2383 0.3334 0.097 Uiso 1 1 d R . .
C153 C 0.75073(19) 0.28724(17) 0.37810(9) 0.0597(9) Uani 1 1 d . . .
153A H 0.8054 0.2873 0.3881 0.072 Uiso 1 1 d R . .
153B H 0.7408 0.3258 0.3634 0.072 Uiso 1 1 d R . .
C154 C 0.69334(17) 0.28228(14) 0.40896(8) 0.0445(7) Uani 1 1 d . . .
154A H 0.6568 0.3184 0.4086 0.053 Uiso 1 1 d R . .
154B H 0.7211 0.2791 0.4332 0.053 Uiso 1 1 d R . .
C210 C 0.72689(14) -0.24786(12) 0.35502(7) 0.0294(6) Uani 1 1 d . . .
H210 H 0.7314 -0.2566 0.3814 0.035 Uiso 1 1 d R . .
C211 C 0.71784(13) -0.15161(11) 0.31094(6) 0.0262(5) Uani 1 1 d . . .
C212 C 0.72400(14) -0.17867(11) 0.34737(6) 0.0273(5) Uani 1 1 d . . .
C213 C 0.72848(14) -0.13755(12) 0.37856(7) 0.0322(6) Uani 1 1 d . . .
H213 H 0.7312 -0.1558 0.4033 0.039 Uiso 1 1 d R . .
C214 C 0.72853(15) -0.07156(12) 0.37438(7) 0.0353(6) Uani 1 1 d . . .
H214 H 0.7319 -0.0439 0.3960 0.042 Uiso 1 1 d R . .
C215 C 0.72425(15) -0.04515(12) 0.33848(7) 0.0352(6) Uani 1 1 d . . .
H215 H 0.7252 0.0012 0.3354 0.042 Uiso 1 1 d R . .
C216 C 0.71860(14) -0.08268(11) 0.30614(7) 0.0286(5) Uani 1 1 d . . .
C217 C 0.71443(15) -0.05248(11) 0.26690(7) 0.0322(6) Uani 1 1 d . . .
C218 C 0.78776(16) -0.07455(13) 0.24624(7) 0.0397(7) Uani 1 1 d . . .
218A H 0.7866 -0.0562 0.2215 0.048 Uiso 1 1 d R . .
218B H 0.7876 -0.1212 0.2445 0.048 Uiso 1 1 d R . .
218C H 0.8355 -0.0604 0.2603 0.048 Uiso 1 1 d R . .
C219 C 0.63630(16) -0.07252(13) 0.24467(7) 0.0385(6) Uani 1 1 d . . .
219A H 0.6345 -0.0529 0.2203 0.046 Uiso 1 1 d R . .
219B H 0.5910 -0.0581 0.2578 0.046 Uiso 1 1 d R . .
219C H 0.6347 -0.1190 0.2422 0.046 Uiso 1 1 d R . .
C220 C 0.71513(19) 0.02196(12) 0.26832(8) 0.0491(7) Uani 1 1 d . . .
220A H 0.7121 0.0395 0.2434 0.059 Uiso 1 1 d R . .
220B H 0.7639 0.0362 0.2814 0.059 Uiso 1 1 d R . .
220C H 0.6699 0.0368 0.2814 0.059 Uiso 1 1 d R . .
C221 C 0.72664(15) -0.35989(11) 0.34756(6) 0.0290(5) Uani 1 1 d . . .
C222 C 0.66708(15) -0.37994(12) 0.37052(7) 0.0345(6) Uani 1 1 d . . .
H222 H 0.6250 -0.3502 0.3760 0.041 Uiso 1 1 d R . .
C223 C 0.66948(16) -0.44234(12) 0.38521(7) 0.0396(7) Uani 1 1 d . . .
H223 H 0.6280 -0.4561 0.4009 0.048 Uiso 1 1 d R . .
C224 C 0.73061(17) -0.48455(13) 0.37743(8) 0.0419(7) Uani 1 1 d . . .
H224 H 0.7322 -0.5274 0.3881 0.050 Uiso 1 1 d R . .
C225 C 0.78976(18) -0.46440(13) 0.35493(8) 0.0449(7) Uani 1 1 d . . .
H225 H 0.8324 -0.4935 0.3492 0.054 Uiso 1 1 d R . .
C226 C 0.78766(16) -0.40242(12) 0.33972(7) 0.0397(7) Uani 1 1 d . . .
H226 H 0.8286 -0.3885 0.3237 0.048 Uiso 1 1 d R . .
C230 C 0.54245(14) -0.36143(11) 0.25017(6) 0.0276(5) Uani 1 1 d . . .
H230 H 0.4917 -0.3764 0.2582 0.033 Uiso 1 1 d R . .
C231 C 0.59374(14) -0.29991(11) 0.19451(6) 0.0283(5) Uani 1 1 d . . .
C232 C 0.53010(14) -0.33232(12) 0.21118(6) 0.0299(6) Uani 1 1 d . . .
C233 C 0.45713(16) -0.33893(14) 0.19116(8) 0.0451(7) Uani 1 1 d . . .
H233 H 0.4131 -0.3595 0.2026 0.054 Uiso 1 1 d R . .
C234 C 0.44686(18) -0.31634(18) 0.15466(8) 0.0631(9) Uani 1 1 d . . .
H234 H 0.3950 -0.3199 0.1416 0.076 Uiso 1 1 d R . .
C235 C 0.51005(19) -0.28755(17) 0.13816(8) 0.0576(9) Uani 1 1 d . . .
H235 H 0.5033 -0.2742 0.1124 0.069 Uiso 1 1 d R . .
C236 C 0.58474(16) -0.27816(13) 0.15710(7) 0.0363(6) Uani 1 1 d . . .
C237 C 0.65442(18) -0.24677(14) 0.13767(7) 0.0430(7) Uani 1 1 d . . .
C238 C 0.6308(2) -0.22846(17) 0.09678(8) 0.0632(9) Uani 1 1 d . . .
238A H 0.6759 -0.2090 0.0856 0.076 Uiso 1 1 d R . .
238B H 0.5871 -0.1980 0.0962 0.076 Uiso 1 1 d R . .
238C H 0.6144 -0.2668 0.0830 0.076 Uiso 1 1 d R . .
C239 C 0.6815(2) -0.18380(15) 0.15829(8) 0.0617(9) Uani 1 1 d . . .
239A H 0.7252 -0.1642 0.1461 0.074 Uiso 1 1 d R . .
239B H 0.6986 -0.1939 0.1837 0.074 Uiso 1 1 d R . .
239C H 0.6372 -0.1540 0.1580 0.074 Uiso 1 1 d R . .
C240 C 0.72489(18) -0.29370(16) 0.13717(8) 0.0554(8) Uani 1 1 d . . .
240A H 0.7683 -0.2737 0.1250 0.066 Uiso 1 1 d R . .
240B H 0.7077 -0.3321 0.1237 0.066 Uiso 1 1 d R . .
240C H 0.7427 -0.3053 0.1623 0.066 Uiso 1 1 d R . .
C241 C 0.52793(13) -0.30242(11) 0.30926(6) 0.0245(5) Uani 1 1 d . . .
C242 C 0.53892(14) -0.24435(11) 0.32956(6) 0.0273(5) Uani 1 1 d . . .
H242 H 0.5746 -0.2114 0.3212 0.033 Uiso 1 1 d R . .
C243 C 0.49986(16) -0.23262(12) 0.36191(7) 0.0357(6) Uani 1 1 d . . .
H243 H 0.5088 -0.1927 0.3755 0.043 Uiso 1 1 d R . .
C244 C 0.44640(17) -0.27776(13) 0.37488(8) 0.0439(7) Uani 1 1 d . . .
H244 H 0.4201 -0.2685 0.3974 0.053 Uiso 1 1 d R . .
C245 C 0.43394(16) -0.33492(13) 0.35507(7) 0.0406(7) Uani 1 1 d . . .
H245 H 0.3960 -0.3664 0.3631 0.049 Uiso 1 1 d R . .
C246 C 0.47345(15) -0.34777(12) 0.32307(7) 0.0315(6) Uani 1 1 d . . .
H246 H 0.4650 -0.3886 0.3104 0.038 Uiso 1 1 d R . .
C247 C 0.59833(16) -0.42162(11) 0.25120(7) 0.0375(6) Uani 1 1 d . . .
H24A H 0.5955 -0.4421 0.2761 0.045 Uiso 1 1 calc R . .
H24B H 0.6540 -0.4057 0.2495 0.045 Uiso 1 1 calc R . .
C248 C 0.6064(2) -0.45812(16) 0.16774(9) 0.0684(10) Uani 1 1 d . . .
248A H 0.5963 -0.4922 0.1497 0.082 Uiso 1 1 d R . .
248B H 0.6620 -0.4458 0.1682 0.082 Uiso 1 1 d R . .
248C H 0.5735 -0.4212 0.1610 0.082 Uiso 1 1 d R . .
C249 C 0.4761(2) -0.51774(16) 0.21229(10) 0.0712(11) Uani 1 1 d . . .
249A H 0.4697 -0.5508 0.1934 0.085 Uiso 1 1 d R . .
249B H 0.4402 -0.4823 0.2061 0.085 Uiso 1 1 d R . .
249C H 0.4641 -0.5357 0.2361 0.085 Uiso 1 1 d R . .
C250 C 0.6503(3) -0.55546(16) 0.22984(13) 0.0918(13) Uani 1 1 d . . .
250A H 0.6441 -0.5909 0.2124 0.110 Uiso 1 1 d R . .
250B H 0.6379 -0.5701 0.2543 0.110 Uiso 1 1 d R . .
250C H 0.7048 -0.5401 0.2306 0.110 Uiso 1 1 d R . .
C251 C 0.87862(15) -0.28467(13) 0.26670(8) 0.0415(7) Uani 1 1 d . . .
251A H 0.8722 -0.2434 0.2543 0.050 Uiso 1 1 d R . .
251B H 0.8858 -0.2779 0.2932 0.050 Uiso 1 1 d R . .
C252 C 0.94546(16) -0.32334(13) 0.25098(8) 0.0426(7) Uani 1 1 d . . .
252A H 0.9876 -0.2945 0.2444 0.051 Uiso 1 1 d R . .
252B H 0.9659 -0.3532 0.2699 0.051 Uiso 1 1 d R . .
C253 C 0.90404(17) -0.35708(15) 0.21770(8) 0.0502(8) Uani 1 1 d . . .
253A H 0.9002 -0.3276 0.1969 0.060 Uiso 1 1 d R . .
253B H 0.9345 -0.3947 0.2113 0.060 Uiso 1 1 d R . .
C254 C 0.82347(16) -0.37522(13) 0.23190(8) 0.0409(7) Uani 1 1 d . . .
254A H 0.8242 -0.4166 0.2444 0.049 Uiso 1 1 d R . .
254B H 0.7820 -0.3752 0.2121 0.049 Uiso 1 1 d R . .
C310 C 0.60518(15) -0.20815(12) -0.00770(7) 0.0332(6) Uani 1 1 d . . .
H310 H 0.5765 -0.2082 0.0148 0.040 Uiso 1 1 d R . .
C311 C 0.64428(14) -0.12932(11) -0.05781(7) 0.0317(6) Uani 1 1 d . . .
C312 C 0.61410(15) -0.14337(12) -0.02242(7) 0.0322(6) Uani 1 1 d . . .
C313 C 0.58996(16) -0.09202(13) 0.00026(8) 0.0426(7) Uani 1 1 d . . .
H313 H 0.5670 -0.1019 0.0236 0.051 Uiso 1 1 d R . .
C314 C 0.59674(18) -0.02887(14) -0.01102(8) 0.0487(8) Uani 1 1 d . . .
H314 H 0.5838 0.0060 0.0054 0.058 Uiso 1 1 d R . .
C315 C 0.62659(16) -0.01534(13) -0.04551(8) 0.0436(7) Uani 1 1 d . . .
H315 H 0.6304 0.0288 -0.0540 0.052 Uiso 1 1 d R . .
C316 C 0.65007(15) -0.06338(12) -0.06995(8) 0.0366(6) Uani 1 1 d . . .
C317 C 0.68204(16) -0.04624(12) -0.10807(8) 0.0418(7) Uani 1 1 d . . .
C318 C 0.76821(18) -0.07212(14) -0.10968(10) 0.0584(9) Uani 1 1 d . . .
318A H 0.7893 -0.0614 -0.1333 0.070 Uiso 1 1 d R . .
318B H 0.7674 -0.1185 -0.1067 0.070 Uiso 1 1 d R . .
318C H 0.8016 -0.0531 -0.0898 0.070 Uiso 1 1 d R . .
C319 C 0.62829(18) -0.07595(14) -0.13979(8) 0.0473(7) Uani 1 1 d . . .
319A H 0.6489 -0.0647 -0.1634 0.057 Uiso 1 1 d R . .
319B H 0.5747 -0.0594 -0.1387 0.057 Uiso 1 1 d R . .
319C H 0.6276 -0.1224 -0.1372 0.057 Uiso 1 1 d R . .
C320 C 0.6844(2) 0.02751(14) -0.11481(10) 0.0611(9) Uani 1 1 d . . .
320A H 0.7051 0.0358 -0.1388 0.073 Uiso 1 1 d R . .
320B H 0.7178 0.0486 -0.0957 0.073 Uiso 1 1 d R . .
320C H 0.6307 0.0442 -0.1145 0.073 Uiso 1 1 d R . .
C321 C 0.60968(15) -0.32124(12) -0.00199(7) 0.0335(6) Uani 1 1 d . . .
C322 C 0.53184(18) -0.33274(15) 0.00726(9) 0.0537(8) Uani 1 1 d . . .
H322 H 0.4914 -0.3001 0.0023 0.064 Uiso 1 1 d R . .
C323 C 0.5133(2) -0.39097(18) 0.02431(12) 0.0822(12) Uani 1 1 d . . .
H323 H 0.4593 -0.4004 0.0305 0.099 Uiso 1 1 d R . .
C324 C 0.5712(2) -0.43777(18) 0.03143(11) 0.0810(12) Uani 1 1 d . . .
H324 H 0.5581 -0.4776 0.0437 0.097 Uiso 1 1 d R . .
C325 C 0.6484(2) -0.42613(15) 0.02197(10) 0.0636(9) Uani 1 1 d . . .
H325 H 0.6890 -0.4588 0.0266 0.076 Uiso 1 1 d R . .
C326 C 0.66812(18) -0.36794(13) 0.00545(8) 0.0452(7) Uani 1 1 d . . .
H326 H 0.7226 -0.3603 -0.0007 0.054 Uiso 1 1 d R . .
C330 C 0.84097(15) -0.35487(11) -0.07729(6) 0.0300(6) Uani 1 1 d . . .
H330 H 0.8923 -0.3637 -0.0647 0.036 Uiso 1 1 d R . .
C331 C 0.78846(15) -0.31609(11) -0.14190(7) 0.0309(6) Uani 1 1 d . . .
C332 C 0.85189(15) -0.34071(11) -0.11826(7) 0.0303(6) Uani 1 1 d . . .
C333 C 0.92494(16) -0.35531(13) -0.13307(7) 0.0397(6) Uani 1 1 d . . .
H333 H 0.9690 -0.3707 -0.1169 0.048 Uiso 1 1 d R . .
C334 C 0.93533(18) -0.34657(15) -0.17072(8) 0.0504(8) Uani 1 1 d . . .
H334 H 0.9856 -0.3571 -0.1809 0.060 Uiso 1 1 d R . .
C335 C 0.87188(18) -0.32357(14) -0.19389(8) 0.0471(7) Uani 1 1 d . . .
H335 H 0.8788 -0.3175 -0.2201 0.057 Uiso 1 1 d R . .
C336 C 0.79763(16) -0.30798(12) -0.18070(7) 0.0352(6) Uani 1 1 d . . .
C337 C 0.72796(18) -0.28459(13) -0.20724(7) 0.0419(7) Uani 1 1 d . . .
C338 C 0.7508(2) -0.28160(16) -0.24812(7) 0.0598(9) Uani 1 1 d . . .
338A H 0.7052 -0.2671 -0.2636 0.072 Uiso 1 1 d R . .
338B H 0.7665 -0.3242 -0.2560 0.072 Uiso 1 1 d R . .
338C H 0.7946 -0.2518 -0.2504 0.072 Uiso 1 1 d R . .
C339 C 0.7026(2) -0.21567(14) -0.19580(8) 0.0613(9) Uani 1 1 d . . .
339A H 0.6587 -0.2014 -0.2124 0.074 Uiso 1 1 d R . .
339B H 0.7474 -0.1868 -0.1977 0.074 Uiso 1 1 d R . .
339C H 0.6863 -0.2155 -0.1705 0.074 Uiso 1 1 d R . .
C340 C 0.65639(19) -0.33105(16) -0.20577(8) 0.0568(8) Uani 1 1 d . . .
340A H 0.6138 -0.3154 -0.2227 0.068 Uiso 1 1 d R . .
340B H 0.6385 -0.3322 -0.1808 0.068 Uiso 1 1 d R . .
340C H 0.6714 -0.3741 -0.2131 0.068 Uiso 1 1 d R . .
C341 C 0.83790(14) -0.28513(12) -0.02172(7) 0.0313(6) Uani 1 1 d . . .
C342 C 0.81740(16) -0.22504(14) -0.00563(8) 0.0433(7) Uani 1 1 d . . .
H342 H 0.7921 -0.1915 -0.0209 0.052 Uiso 1 1 d R . .
C343 C 0.83554(18) -0.21260(18) 0.03194(9) 0.0621(10) Uani 1 1 d . . .
H343 H 0.8183 -0.1728 0.0430 0.074 Uiso 1 1 d R . .
C344 C 0.87727(19) -0.2574(2) 0.05462(9) 0.0674(11) Uani 1 1 d . . .
H344 H 0.8892 -0.2493 0.0808 0.081 Uiso 1 1 d R . .
C345 C 0.90214(17) -0.31438(18) 0.03901(8) 0.0550(8) Uani 1 1 d . . .
H345 H 0.9328 -0.3452 0.0541 0.066 Uiso 1 1 d R . .
C346 C 0.88336(15) -0.32848(14) 0.00158(7) 0.0380(6) Uani 1 1 d . . .
H346 H 0.9022 -0.3685 -0.0086 0.046 Uiso 1 1 d R . .
C347 C 0.78952(16) -0.41661(12) -0.07257(7) 0.0349(6) Uani 1 1 d . . .
H34A H 0.7329 -0.4040 -0.0786 0.042 Uiso 1 1 calc R . .
H34B H 0.7939 -0.4279 -0.0456 0.042 Uiso 1 1 calc R . .
C348 C 0.74537(19) -0.55622(13) -0.07647(9) 0.0537(8) Uani 1 1 d . . .
348A H 0.7518 -0.5976 -0.0884 0.064 Uiso 1 1 d R . .
348B H 0.6898 -0.5437 -0.0787 0.064 Uiso 1 1 d R . .
348C H 0.7628 -0.5595 -0.0505 0.064 Uiso 1 1 d R . .
C349 C 0.91550(18) -0.51802(13) -0.09636(8) 0.0509(8) Uani 1 1 d . . .
349A H 0.9217 -0.5574 -0.1103 0.061 Uiso 1 1 d R . .
349B H 0.9332 -0.5251 -0.0706 0.061 Uiso 1 1 d R . .
349C H 0.9471 -0.4841 -0.1066 0.061 Uiso 1 1 d R . .
C350 C 0.7716(2) -0.48672(14) -0.14898(8) 0.0562(8) Uani 1 1 d . . .
350A H 0.7823 -0.5267 -0.1617 0.067 Uiso 1 1 d R . .
350B H 0.7988 -0.4516 -0.1605 0.067 Uiso 1 1 d R . .
350C H 0.7148 -0.4785 -0.1506 0.067 Uiso 1 1 d R . .
C351 C 0.5044(2) -0.28193(18) -0.09501(13) 0.0816(12) Uani 1 1 d . . .
351A H 0.4864 -0.2700 -0.0710 0.098 Uiso 1 1 d R A .
351B H 0.5169 -0.2433 -0.1086 0.098 Uiso 1 1 d R . .
C354 C 0.5594(2) -0.38607(16) -0.10159(13) 0.0820(12) Uani 1 1 d . . .
354A H 0.5937 -0.3972 -0.1212 0.098 Uiso 1 1 d R A .
354B H 0.5706 -0.4143 -0.0805 0.098 Uiso 1 1 d R . .
C352 C 0.4538(9) -0.3248(8) -0.1207(5) 0.093(5) Uani 0.60(3) 1 d P A 1
352A H 0.3991 -0.3263 -0.1114 0.111 Uiso 0.60(3) 1 calc PR A 1
352B H 0.4493 -0.3039 -0.1457 0.111 Uiso 0.60(3) 1 calc PR A 1
C353 C 0.4751(8) -0.3780(11) -0.1246(8) 0.183(11) Uani 0.60(3) 1 d P A 1
353A H 0.4810 -0.3872 -0.1515 0.219 Uiso 0.60(3) 1 calc PR A 1
353B H 0.4354 -0.4088 -0.1152 0.219 Uiso 0.60(3) 1 calc PR A 1
C52' C 0.4334(10) -0.3213(9) -0.1071(7) 0.092(7) Uani 0.40(3) 1 d P A 2
H52A H 0.4162 -0.3139 -0.1338 0.111 Uiso 0.40(3) 1 calc PR A 2
H52B H 0.3877 -0.3139 -0.0913 0.111 Uiso 0.40(3) 1 calc PR A 2
C53' C 0.4723(11) -0.3894(7) -0.1005(8) 0.103(8) Uani 0.40(3) 1 d P A 2
H53A H 0.4582 -0.4063 -0.0758 0.124 Uiso 0.40(3) 1 calc PR A 2
H53B H 0.4506 -0.4200 -0.1200 0.124 Uiso 0.40(3) 1 calc PR 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
O11 Sc1 O12 110.92(7) . . ?
O11 Sc1 N12 115.08(7) . . ?
O12 Sc1 N12 87.78(7) . . ?
O11 Sc1 O13 101.33(7) . . ?
O12 Sc1 O13 87.45(7) . . ?
N12 Sc1 O13 142.49(7) . . ?
O11 Sc1 N11 82.28(7) . . ?
O12 Sc1 N11 165.20(8) . . ?
N12 Sc1 N11 92.62(7) . . ?
O13 Sc1 N11 83.24(7) . . ?
O21 Sc2 O22 109.90(7) . . ?
O21 Sc2 N22 114.47(7) . . ?
O22 Sc2 N22 88.21(7) . . ?
O21 Sc2 O23 104.65(6) . . ?
O22 Sc2 O23 85.75(6) . . ?
N22 Sc2 O23 140.08(7) . . ?
O21 Sc2 N21 82.13(7) . . ?
O22 Sc2 N21 167.04(7) . . ?
N22 Sc2 N21 91.09(7) . . ?
O23 Sc2 N21 86.50(6) . . ?
O32 Sc3 O31 109.40(7) . . ?
O32 Sc3 N32 87.31(7) . . ?
O31 Sc3 N32 117.11(8) . . ?
O32 Sc3 O33 85.82(7) . . ?
O31 Sc3 O33 105.58(7) . . ?
N32 Sc3 O33 136.57(7) . . ?
O32 Sc3 N31 162.17(7) . . ?
O31 Sc3 N31 81.69(7) . . ?
N32 Sc3 N31 100.19(7) . . ?
O33 Sc3 N31 77.60(7) . . ?
C148 Si1 C150 108.07(14) . . ?
C148 Si1 C149 108.74(14) . . ?
C150 Si1 C149 112.20(14) . . ?
C148 Si1 C147 105.41(13) . . ?
C150 Si1 C147 111.69(12) . . ?
C149 Si1 C147 110.43(13) . . ?
C249 Si2 C248 109.16(17) . . ?
C249 Si2 C250 109.24(18) . . ?
C248 Si2 C250 109.24(17) . . ?
C249 Si2 C247 112.34(13) . . ?
C248 Si2 C247 110.87(13) . . ?
C250 Si2 C247 105.91(16) . . ?
C350 Si3 C349 108.92(14) . . ?
C350 Si3 C348 108.26(15) . . ?
C349 Si3 C348 110.61(14) . . ?
C350 Si3 C347 111.67(13) . . ?
C349 Si3 C347 112.63(13) . . ?
C348 Si3 C347 104.62(12) . . ?
C111 O11 Sc1 141.37(15) . . ?
C131 O12 Sc1 134.45(14) . . ?
C151 O13 C154 107.26(19) . . ?
C151 O13 Sc1 122.06(16) . . ?
C154 O13 Sc1 128.90(15) . . ?
C211 O21 Sc2 139.84(14) . . ?
C231 O22 Sc2 132.52(14) . . ?
C254 O23 C251 109.38(18) . . ?
C254 O23 Sc2 127.73(14) . . ?
C251 O23 Sc2 119.09(14) . . ?
C311 O31 Sc3 141.17(15) . . ?
C331 O32 Sc3 133.70(15) . . ?
C354 O33 C351 108.8(2) . . ?
C354 O33 Sc3 130.48(17) . . ?
C351 O33 Sc3 118.88(18) . . ?
C110 N11 C121 117.4(2) . . ?
C110 N11 Sc1 123.81(16) . . ?
C121 N11 Sc1 117.71(15) . . ?
C141 N12 C130 117.43(18) . . ?
C141 N12 Sc1 126.00(15) . . ?
C130 N12 Sc1 109.75(14) . . ?
C210 N21 C221 115.97(19) . . ?
C210 N21 Sc2 122.64(16) . . ?
C221 N21 Sc2 119.58(14) . . ?
C241 N22 C230 117.82(18) . . ?
C241 N22 Sc2 128.24(15) . . ?
C230 N22 Sc2 112.15(13) . . ?
C310 N31 C321 116.9(2) . . ?
C310 N31 Sc3 123.95(16) . . ?
C321 N31 Sc3 118.54(14) . . ?
C341 N32 C330 117.2(2) . . ?
C341 N32 Sc3 122.65(15) . . ?
C330 N32 Sc3 114.86(15) . . ?
N11 C110 C112 128.1(2) . . ?
O11 C111 C116 120.7(2) . . ?
O11 C111 C112 119.2(2) . . ?
C116 C111 C112 120.1(2) . . ?
C113 C112 C111 119.3(2) . . ?
C113 C112 C110 116.6(2) . . ?
C111 C112 C110 124.1(2) . . ?
C114 C113 C112 120.8(2) . . ?
C113 C114 C115 119.4(2) . . ?
C116 C115 C114 123.0(2) . . ?
C115 C116 C111 117.4(2) . . ?
C115 C116 C117 121.4(2) . . ?
C111 C116 C117 121.1(2) . . ?
C119 C117 C116 109.8(2) . . ?
C119 C117 C118 110.1(2) . . ?
C116 C117 C118 110.4(2) . . ?
C119 C117 C120 107.5(2) . . ?
C116 C117 C120 111.7(2) . . ?
C118 C117 C120 107.2(2) . . ?
C122 C121 C126 119.8(2) . . ?
C122 C121 N11 121.1(2) . . ?
C126 C121 N11 119.0(2) . . ?
C121 C122 C123 119.4(3) . . ?
C124 C123 C122 120.8(3) . . ?
C125 C124 C123 119.5(3) . . ?
C124 C125 C126 120.4(3) . . ?
C125 C126 C121 120.2(2) . . ?
N12 C130 C132 112.37(18) . . ?
N12 C130 C147 110.88(19) . . ?
C132 C130 C147 111.33(19) . . ?
O12 C131 C132 118.5(2) . . ?
O12 C131 C136 120.7(2) . . ?
C132 C131 C136 120.8(2) . . ?
C133 C132 C131 119.5(2) . . ?
C133 C132 C130 119.0(2) . . ?
C131 C132 C130 121.3(2) . . ?
C134 C133 C132 120.6(2) . . ?
C135 C134 C133 119.7(2) . . ?
C134 C135 C136 122.5(2) . . ?
C135 C136 C131 116.9(2) . . ?
C135 C136 C137 121.8(2) . . ?
C131 C136 C137 121.2(2) . . ?
C140 C137 C139 109.4(2) . . ?
C140 C137 C136 111.2(2) . . ?
C139 C137 C136 110.0(2) . . ?
C140 C137 C138 106.4(2) . . ?
C139 C137 C138 108.3(2) . . ?
C136 C137 C138 111.4(2) . . ?
N12 C141 C142 118.4(2) . . ?
N12 C141 C146 125.1(2) . . ?
C142 C141 C146 116.5(2) . . ?
C143 C142 C141 122.0(2) . . ?
C144 C143 C142 120.6(3) . . ?
C145 C144 C143 118.5(3) . . ?
C144 C145 C146 122.1(3) . . ?
C145 C146 C141 120.2(3) . . ?
C130 C147 Si1 120.15(16) . . ?
O13 C151 C152 104.0(2) . . ?
C151 C152 C153 106.6(3) . . ?
C152 C153 C154 105.8(2) . . ?
O13 C154 C153 105.8(2) . . ?
N21 C210 C212 128.5(2) . . ?
O21 C211 C212 119.5(2) . . ?
O21 C211 C216 120.5(2) . . ?
C212 C211 C216 120.0(2) . . ?
C213 C212 C211 119.7(2) . . ?
C213 C212 C210 116.3(2) . . ?
C211 C212 C210 124.0(2) . . ?
C214 C213 C212 120.9(2) . . ?
C213 C214 C215 119.2(2) . . ?
C216 C215 C214 123.3(2) . . ?
C215 C216 C211 116.8(2) . . ?
C215 C216 C217 122.4(2) . . ?
C211 C216 C217 120.8(2) . . ?
C220 C217 C216 112.0(2) . . ?
C220 C217 C218 107.9(2) . . ?
C216 C217 C218 109.2(2) . . ?
C220 C217 C219 106.8(2) . . ?
C216 C217 C219 110.75(19) . . ?
C218 C217 C219 110.2(2) . . ?
C226 C221 C222 119.6(2) . . ?
C226 C221 N21 119.7(2) . . ?
C222 C221 N21 120.7(2) . . ?
C223 C222 C221 119.6(2) . . ?
C224 C223 C222 120.7(2) . . ?
C225 C224 C223 119.6(2) . . ?
C224 C225 C226 120.4(3) . . ?
C221 C226 C225 120.2(2) . . ?
N22 C230 C232 111.12(18) . . ?
N22 C230 C247 111.23(19) . . ?
C232 C230 C247 112.58(19) . . ?
O22 C231 C236 121.2(2) . . ?
O22 C231 C232 118.1(2) . . ?
C236 C231 C232 120.7(2) . . ?
C233 C232 C231 119.2(2) . . ?
C233 C232 C230 120.2(2) . . ?
C231 C232 C230 120.6(2) . . ?
C232 C233 C234 120.7(3) . . ?
C235 C234 C233 119.7(3) . . ?
C234 C235 C236 122.5(3) . . ?
C235 C236 C231 117.2(2) . . ?
C235 C236 C237 121.1(2) . . ?
C231 C236 C237 121.6(2) . . ?
C240 C237 C236 110.3(2) . . ?
C240 C237 C238 107.3(2) . . ?
C236 C237 C238 112.2(2) . . ?
C240 C237 C239 109.5(3) . . ?
C236 C237 C239 110.1(2) . . ?
C238 C237 C239 107.5(2) . . ?
N22 C241 C242 118.5(2) . . ?
N22 C241 C246 124.9(2) . . ?
C242 C241 C246 116.5(2) . . ?
C243 C242 C241 121.9(2) . . ?
C242 C243 C244 120.6(2) . . ?
C245 C244 C243 118.5(2) . . ?
C244 C245 C246 121.6(2) . . ?
C245 C246 C241 120.9(2) . . ?
C230 C247 Si2 119.41(18) . . ?
O23 C251 C252 104.9(2) . . ?
C251 C252 C253 102.9(2) . . ?
C252 C253 C254 102.8(2) . . ?
O23 C254 C253 104.8(2) . . ?
N31 C310 C312 128.1(2) . . ?
O31 C311 C312 119.4(2) . . ?
O31 C311 C316 120.8(2) . . ?
C312 C311 C316 119.9(2) . . ?
C313 C312 C311 119.5(2) . . ?
C313 C312 C310 116.3(2) . . ?
C311 C312 C310 124.3(2) . . ?
C314 C313 C312 120.7(3) . . ?
C313 C314 C315 119.6(3) . . ?
C314 C315 C316 123.2(3) . . ?
C315 C316 C311 117.1(2) . . ?
C315 C316 C317 121.5(2) . . ?
C311 C316 C317 121.4(2) . . ?
C319 C317 C318 109.9(2) . . ?
C319 C317 C316 110.4(2) . . ?
C318 C317 C316 109.3(2) . . ?
C319 C317 C320 107.3(2) . . ?
C318 C317 C320 107.6(2) . . ?
C316 C317 C320 112.3(2) . . ?
C322 C321 C326 119.8(2) . . ?
C322 C321 N31 121.3(2) . . ?
C326 C321 N31 118.8(2) . . ?
C321 C322 C323 119.5(3) . . ?
C324 C323 C322 120.8(3) . . ?
C325 C324 C323 119.4(3) . . ?
C324 C325 C326 120.5(3) . . ?
C321 C326 C325 120.0(3) . . ?
N32 C330 C332 111.81(19) . . ?
N32 C330 C347 111.48(18) . . ?
C332 C330 C347 111.30(19) . . ?
O32 C331 C332 118.4(2) . . ?
O32 C331 C336 121.0(2) . . ?
C332 C331 C336 120.6(2) . . ?
C333 C332 C331 119.5(2) . . ?
C333 C332 C330 119.1(2) . . ?
C331 C332 C330 121.3(2) . . ?
C334 C333 C332 120.6(3) . . ?
C333 C334 C335 119.4(3) . . ?
C334 C335 C336 122.6(2) . . ?
C335 C336 C331 117.2(2) . . ?
C335 C336 C337 121.3(2) . . ?
C331 C336 C337 121.4(2) . . ?
C336 C337 C340 110.2(2) . . ?
C336 C337 C338 112.4(2) . . ?
C340 C337 C338 107.2(2) . . ?
C336 C337 C339 109.5(2) . . ?
C340 C337 C339 109.7(3) . . ?
C338 C337 C339 107.7(2) . . ?
N32 C341 C346 125.9(2) . . ?
N32 C341 C342 117.5(2) . . ?
C346 C341 C342 116.5(2) . . ?
C343 C342 C341 120.9(3) . . ?
C342 C343 C344 121.2(3) . . ?
C345 C344 C343 118.8(3) . . ?
C344 C345 C346 121.0(3) . . ?
C345 C346 C341 121.4(3) . . ?
C330 C347 Si3 121.94(16) . . ?
C52' C351 O33 112.7(7) . . ?
C52' C351 C352 23.8(9) . . ?
O33 C351 C352 101.4(7) . . ?
O33 C354 C53' 102.4(7) . . ?
O33 C354 C353 102.4(7) . . ?
C53' C354 C353 33.9(11) . . ?
C353 C352 C351 117.6(12) . . ?
C352 C353 C354 107.6(10) . . ?
C351 C52' C53' 97.4(12) . . ?
C354 C53' C52' 111.1(11) . . ?
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 O11 1.9549(16) . ?
Sc1 O12 1.9631(16) . ?
Sc1 N12 2.0798(19) . ?
Sc1 O13 2.2067(17) . ?
Sc1 N11 2.2880(19) . ?
Sc2 O21 1.9573(16) . ?
Sc2 O22 1.9688(15) . ?
Sc2 N22 2.0805(19) . ?
Sc2 O23 2.1932(16) . ?
Sc2 N21 2.2888(19) . ?
Sc3 O32 1.9597(16) . ?
Sc3 O31 1.9642(16) . ?
Sc3 N32 2.089(2) . ?
Sc3 O33 2.1843(17) . ?
Sc3 N31 2.3081(19) . ?
Si1 C148 1.859(3) . ?
Si1 C150 1.862(3) . ?
Si1 C149 1.865(3) . ?
Si1 C147 1.880(2) . ?
Si2 C249 1.853(3) . ?
Si2 C248 1.866(3) . ?
Si2 C250 1.869(4) . ?
Si2 C247 1.886(3) . ?
Si3 C350 1.855(3) . ?
Si3 C349 1.866(3) . ?
Si3 C348 1.867(3) . ?
Si3 C347 1.878(2) . ?
O11 C111 1.330(3) . ?
O12 C131 1.348(3) . ?
O13 C151 1.453(3) . ?
O13 C154 1.461(3) . ?
O21 C211 1.330(3) . ?
O22 C231 1.346(3) . ?
O23 C254 1.462(3) . ?
O23 C251 1.469(3) . ?
O31 C311 1.326(3) . ?
O32 C331 1.347(3) . ?
O33 C354 1.439(3) . ?
O33 C351 1.446(4) . ?
N11 C110 1.292(3) . ?
N11 C121 1.442(3) . ?
N12 C141 1.390(3) . ?
N12 C130 1.483(3) . ?
N21 C210 1.289(3) . ?
N21 C221 1.443(3) . ?
N22 C241 1.393(3) . ?
N22 C230 1.481(3) . ?
N31 C310 1.297(3) . ?
N31 C321 1.441(3) . ?
N32 C341 1.386(3) . ?
N32 C330 1.488(3) . ?
C110 C112 1.446(3) . ?
C111 C116 1.418(3) . ?
C111 C112 1.425(3) . ?
C112 C113 1.404(3) . ?
C113 C114 1.368(3) . ?
C114 C115 1.393(3) . ?
C115 C116 1.388(3) . ?
C116 C117 1.532(3) . ?
C117 C119 1.532(4) . ?
C117 C118 1.539(4) . ?
C117 C120 1.539(4) . ?
C121 C122 1.386(3) . ?
C121 C126 1.385(4) . ?
C122 C123 1.389(4) . ?
C123 C124 1.379(4) . ?
C124 C125 1.378(4) . ?
C125 C126 1.382(4) . ?
C130 C132 1.519(3) . ?
C130 C147 1.549(3) . ?
C131 C132 1.404(3) . ?
C131 C136 1.415(3) . ?
C132 C133 1.388(3) . ?
C133 C134 1.379(4) . ?
C134 C135 1.377(4) . ?
C135 C136 1.399(4) . ?
C136 C137 1.536(4) . ?
C137 C140 1.531(4) . ?
C137 C139 1.534(4) . ?
C137 C138 1.541(4) . ?
C141 C142 1.407(3) . ?
C141 C146 1.414(3) . ?
C142 C143 1.386(3) . ?
C143 C144 1.381(4) . ?
C144 C145 1.375(4) . ?
C145 C146 1.392(4) . ?
C151 C152 1.478(4) . ?
C152 C153 1.475(5) . ?
C153 C154 1.508(4) . ?
C210 C212 1.448(3) . ?
C211 C212 1.415(3) . ?
C211 C216 1.427(3) . ?
C212 C213 1.398(3) . ?
C213 C214 1.364(3) . ?
C214 C215 1.392(3) . ?
C215 C216 1.389(3) . ?
C216 C217 1.533(3) . ?
C217 C220 1.531(3) . ?
C217 C218 1.535(3) . ?
C217 C219 1.541(3) . ?
C221 C226 1.383(3) . ?
C221 C222 1.389(3) . ?
C222 C223 1.386(3) . ?
C223 C224 1.380(4) . ?
C224 C225 1.375(4) . ?
C225 C226 1.385(4) . ?
C230 C232 1.520(3) . ?
C230 C247 1.548(3) . ?
C231 C236 1.410(3) . ?
C231 C232 1.415(3) . ?
C232 C233 1.380(3) . ?
C233 C234 1.387(4) . ?
C234 C235 1.373(4) . ?
C235 C236 1.395(4) . ?
C236 C237 1.532(4) . ?
C237 C240 1.521(4) . ?
C237 C238 1.538(4) . ?
C237 C239 1.544(4) . ?
C241 C242 1.403(3) . ?
C241 C246 1.412(3) . ?
C242 C243 1.384(3) . ?
C243 C244 1.386(4) . ?
C244 C245 1.381(4) . ?
C245 C246 1.381(3) . ?
C251 C252 1.506(3) . ?
C252 C253 1.509(4) . ?
C253 C254 1.512(4) . ?
C310 C312 1.443(3) . ?
C311 C312 1.421(3) . ?
C311 C316 1.428(3) . ?
C312 C313 1.405(3) . ?
C313 C314 1.366(4) . ?
C314 C315 1.387(4) . ?
C315 C316 1.391(3) . ?
C316 C317 1.535(4) . ?
C317 C319 1.530(4) . ?
C317 C318 1.537(4) . ?
C317 C320 1.536(4) . ?
C321 C322 1.379(4) . ?
C321 C326 1.382(4) . ?
C322 C323 1.387(4) . ?
C323 C324 1.376(5) . ?
C324 C325 1.373(4) . ?
C325 C326 1.383(4) . ?
C330 C332 1.516(3) . ?
C330 C347 1.547(3) . ?
C331 C332 1.408(3) . ?
C331 C336 1.416(3) . ?
C332 C333 1.391(3) . ?
C333 C334 1.380(4) . ?
C334 C335 1.387(4) . ?
C335 C336 1.389(4) . ?
C336 C337 1.532(4) . ?
C337 C340 1.532(4) . ?
C337 C338 1.535(4) . ?
C337 C339 1.541(4) . ?
C341 C346 1.409(4) . ?
C341 C342 1.413(3) . ?
C342 C343 1.383(4) . ?
C343 C344 1.387(5) . ?
C344 C345 1.372(5) . ?
C345 C346 1.387(4) . ?
C351 C52' 1.477(16) . ?
C351 C352 1.496(15) . ?
C354 C53' 1.457(19) . ?
C354 C353 1.594(17) . ?
C352 C353 1.16(3) . ?
C52' C53' 1.56(3) . ?
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
O12 Sc1 O11 C111 171.4(2) . . . . ?
N12 Sc1 O11 C111 -90.9(2) . . . . ?
O13 Sc1 O11 C111 79.8(2) . . . . ?
N11 Sc1 O11 C111 -1.7(2) . . . . ?
O11 Sc1 O12 C131 120.0(2) . . . . ?
N12 Sc1 O12 C131 3.9(2) . . . . ?
O13 Sc1 O12 C131 -138.9(2) . . . . ?
N11 Sc1 O12 C131 -87.9(3) . . . . ?
O11 Sc1 O13 C151 -15.10(19) . . . . ?
O12 Sc1 O13 C151 -125.93(18) . . . . ?
N12 Sc1 O13 C151 151.07(18) . . . . ?
N11 Sc1 O13 C151 65.60(18) . . . . ?
O11 Sc1 O13 C154 147.69(19) . . . . ?
O12 Sc1 O13 C154 36.86(19) . . . . ?
N12 Sc1 O13 C154 -46.1(2) . . . . ?
N11 Sc1 O13 C154 -131.6(2) . . . . ?
O22 Sc2 O21 C211 165.6(2) . . . . ?
N22 Sc2 O21 C211 68.3(2) . . . . ?
O23 Sc2 O21 C211 -103.6(2) . . . . ?
N21 Sc2 O21 C211 -19.3(2) . . . . ?
O21 Sc2 O22 C231 -102.90(19) . . . . ?
N22 Sc2 O22 C231 12.53(19) . . . . ?
O23 Sc2 O22 C231 153.04(19) . . . . ?
N21 Sc2 O22 C231 99.6(3) . . . . ?
O21 Sc2 O23 C254 -146.76(18) . . . . ?
O22 Sc2 O23 C254 -37.29(19) . . . . ?
N22 Sc2 O23 C254 44.8(2) . . . . ?
N21 Sc2 O23 C254 132.31(19) . . . . ?
O21 Sc2 O23 C251 8.83(18) . . . . ?
O22 Sc2 O23 C251 118.30(17) . . . . ?
N22 Sc2 O23 C251 -159.61(16) . . . . ?
N21 Sc2 O23 C251 -72.09(17) . . . . ?
O32 Sc3 O31 C311 179.1(2) . . . . ?
N32 Sc3 O31 C311 -83.7(3) . . . . ?
O33 Sc3 O31 C311 88.1(3) . . . . ?
N31 Sc3 O31 C311 13.5(2) . . . . ?
O31 Sc3 O32 C331 103.5(2) . . . . ?
N32 Sc3 O32 C331 -14.3(2) . . . . ?
O33 Sc3 O32 C331 -151.4(2) . . . . ?
N31 Sc3 O32 C331 -129.9(3) . . . . ?
O32 Sc3 O33 C354 51.5(3) . . . . ?
O31 Sc3 O33 C354 160.5(3) . . . . ?
N32 Sc3 O33 C354 -30.2(3) . . . . ?
N31 Sc3 O33 C354 -121.9(3) . . . . ?
O32 Sc3 O33 C351 -111.2(2) . . . . ?
O31 Sc3 O33 C351 -2.2(2) . . . . ?
N32 Sc3 O33 C351 167.2(2) . . . . ?
N31 Sc3 O33 C351 75.4(2) . . . . ?
O11 Sc1 N11 C110 -8.58(18) . . . . ?
O12 Sc1 N11 C110 -162.4(2) . . . . ?
N12 Sc1 N11 C110 106.38(19) . . . . ?
O13 Sc1 N11 C110 -111.04(19) . . . . ?
O11 Sc1 N11 C121 -176.30(17) . . . . ?
O12 Sc1 N11 C121 29.9(4) . . . . ?
N12 Sc1 N11 C121 -61.34(17) . . . . ?
O13 Sc1 N11 C121 81.24(16) . . . . ?
O11 Sc1 N12 C141 54.7(2) . . . . ?
O12 Sc1 N12 C141 166.77(19) . . . . ?
O13 Sc1 N12 C141 -110.3(2) . . . . ?
N11 Sc1 N12 C141 -28.0(2) . . . . ?
O11 Sc1 N12 C130 -155.35(13) . . . . ?
O12 Sc1 N12 C130 -43.24(15) . . . . ?
O13 Sc1 N12 C130 39.6(2) . . . . ?
N11 Sc1 N12 C130 121.95(15) . . . . ?
O21 Sc2 N21 C210 17.57(18) . . . . ?
O22 Sc2 N21 C210 176.3(3) . . . . ?
N22 Sc2 N21 C210 -96.99(18) . . . . ?
O23 Sc2 N21 C210 122.89(18) . . . . ?
O21 Sc2 N21 C221 -178.40(17) . . . . ?
O22 Sc2 N21 C221 -19.7(4) . . . . ?
N22 Sc2 N21 C221 67.04(17) . . . . ?
O23 Sc2 N21 C221 -73.08(16) . . . . ?
O21 Sc2 N22 C241 -49.3(2) . . . . ?
O22 Sc2 N22 C241 -160.44(19) . . . . ?
O23 Sc2 N22 C241 118.36(18) . . . . ?
N21 Sc2 N22 C241 32.51(19) . . . . ?
O21 Sc2 N22 C230 146.46(14) . . . . ?
O22 Sc2 N22 C230 35.36(15) . . . . ?
O23 Sc2 N22 C230 -45.84(19) . . . . ?
N21 Sc2 N22 C230 -131.69(15) . . . . ?
O32 Sc3 N31 C310 -132.6(2) . . . . ?
O31 Sc3 N31 C310 -2.63(19) . . . . ?
N32 Sc3 N31 C310 113.6(2) . . . . ?
O33 Sc3 N31 C310 -110.7(2) . . . . ?
O32 Sc3 N31 C321 37.9(3) . . . . ?
O31 Sc3 N31 C321 167.88(18) . . . . ?
N32 Sc3 N31 C321 -75.91(18) . . . . ?
O33 Sc3 N31 C321 59.81(17) . . . . ?
O32 Sc3 N32 C341 174.16(19) . . . . ?
O31 Sc3 N32 C341 63.7(2) . . . . ?
O33 Sc3 N32 C341 -104.81(19) . . . . ?
N31 Sc3 N32 C341 -22.13(19) . . . . ?
O32 Sc3 N32 C330 -32.30(15) . . . . ?
O31 Sc3 N32 C330 -142.76(14) . . . . ?
O33 Sc3 N32 C330 48.73(19) . . . . ?
N31 Sc3 N32 C330 131.41(15) . . . . ?
C121 N11 C110 C112 -178.8(2) . . . . ?
Sc1 N11 C110 C112 13.4(3) . . . . ?
Sc1 O11 C111 C116 -172.77(17) . . . . ?
Sc1 O11 C111 C112 7.7(4) . . . . ?
O11 C111 C112 C113 178.6(2) . . . . ?
C116 C111 C112 C113 -1.0(3) . . . . ?
O11 C111 C112 C110 -4.6(3) . . . . ?
C116 C111 C112 C110 175.8(2) . . . . ?
N11 C110 C112 C113 170.5(2) . . . . ?
N11 C110 C112 C111 -6.4(4) . . . . ?
C111 C112 C113 C114 0.8(4) . . . . ?
C110 C112 C113 C114 -176.2(2) . . . . ?
C112 C113 C114 C115 -0.2(4) . . . . ?
C113 C114 C115 C116 -0.2(4) . . . . ?
C114 C115 C116 C111 0.0(4) . . . . ?
C114 C115 C116 C117 -178.9(2) . . . . ?
O11 C111 C116 C115 -178.9(2) . . . . ?
C112 C111 C116 C115 0.6(3) . . . . ?
O11 C111 C116 C117 -0.1(3) . . . . ?
C112 C111 C116 C117 179.5(2) . . . . ?
C115 C116 C117 C119 117.0(3) . . . . ?
C111 C116 C117 C119 -61.8(3) . . . . ?
C115 C116 C117 C118 -121.4(3) . . . . ?
C111 C116 C117 C118 59.8(3) . . . . ?
C115 C116 C117 C120 -2.2(3) . . . . ?
C111 C116 C117 C120 179.0(2) . . . . ?
C110 N11 C121 C122 -58.7(3) . . . . ?
Sc1 N11 C121 C122 109.8(2) . . . . ?
C110 N11 C121 C126 123.9(3) . . . . ?
Sc1 N11 C121 C126 -67.6(3) . . . . ?
C126 C121 C122 C123 -0.1(4) . . . . ?
N11 C121 C122 C123 -177.5(2) . . . . ?
C121 C122 C123 C124 -0.2(4) . . . . ?
C122 C123 C124 C125 -0.2(4) . . . . ?
C123 C124 C125 C126 0.9(4) . . . . ?
C124 C125 C126 C121 -1.2(4) . . . . ?
C122 C121 C126 C125 0.8(4) . . . . ?
N11 C121 C126 C125 178.2(2) . . . . ?
C141 N12 C130 C132 -136.1(2) . . . . ?
Sc1 N12 C130 C132 71.0(2) . . . . ?
C141 N12 C130 C147 98.6(2) . . . . ?
Sc1 N12 C130 C147 -54.3(2) . . . . ?
Sc1 O12 C131 C132 14.7(3) . . . . ?
Sc1 O12 C131 C136 -165.75(17) . . . . ?
O12 C131 C132 C133 -178.6(2) . . . . ?
C136 C131 C132 C133 1.9(4) . . . . ?
O12 C131 C132 C130 6.2(3) . . . . ?
C136 C131 C132 C130 -173.3(2) . . . . ?
N12 C130 C132 C133 132.0(2) . . . . ?
C147 C130 C132 C133 -102.9(2) . . . . ?
N12 C130 C132 C131 -52.7(3) . . . . ?
C147 C130 C132 C131 72.3(3) . . . . ?
C131 C132 C133 C134 -1.5(4) . . . . ?
C130 C132 C133 C134 173.8(2) . . . . ?
C132 C133 C134 C135 0.0(4) . . . . ?
C133 C134 C135 C136 1.1(4) . . . . ?
C134 C135 C136 C131 -0.7(4) . . . . ?
C134 C135 C136 C137 179.5(3) . . . . ?
O12 C131 C136 C135 179.7(2) . . . . ?
C132 C131 C136 C135 -0.8(4) . . . . ?
O12 C131 C136 C137 -0.5(4) . . . . ?
C132 C131 C136 C137 179.0(2) . . . . ?
C135 C136 C137 C140 126.8(3) . . . . ?
C131 C136 C137 C140 -53.1(3) . . . . ?
C135 C136 C137 C139 -111.8(3) . . . . ?
C131 C136 C137 C139 68.3(3) . . . . ?
C135 C136 C137 C138 8.3(4) . . . . ?
C131 C136 C137 C138 -171.6(2) . . . . ?
C130 N12 C141 C142 165.4(2) . . . . ?
Sc1 N12 C141 C142 -46.6(3) . . . . ?
C130 N12 C141 C146 -16.7(3) . . . . ?
Sc1 N12 C141 C146 131.3(2) . . . . ?
N12 C141 C142 C143 177.2(2) . . . . ?
C146 C141 C142 C143 -0.9(4) . . . . ?
C141 C142 C143 C144 0.3(4) . . . . ?
C142 C143 C144 C145 0.0(4) . . . . ?
C143 C144 C145 C146 0.4(4) . . . . ?
C144 C145 C146 C141 -1.0(4) . . . . ?
N12 C141 C146 C145 -176.7(2) . . . . ?
C142 C141 C146 C145 1.2(3) . . . . ?
N12 C130 C147 Si1 -178.96(15) . . . . ?
C132 C130 C147 Si1 55.2(2) . . . . ?
C148 Si1 C147 C130 166.33(19) . . . . ?
C150 Si1 C147 C130 -76.5(2) . . . . ?
C149 Si1 C147 C130 49.1(2) . . . . ?
C154 O13 C151 C152 -32.6(3) . . . . ?
Sc1 O13 C151 C152 133.4(2) . . . . ?
O13 C151 C152 C153 30.4(4) . . . . ?
C151 C152 C153 C154 -16.8(4) . . . . ?
C151 O13 C154 C153 22.3(3) . . . . ?
Sc1 O13 C154 C153 -142.5(2) . . . . ?
C152 C153 C154 O13 -3.1(4) . . . . ?
C221 N21 C210 C212 -178.4(2) . . . . ?
Sc2 N21 C210 C212 -13.8(3) . . . . ?
Sc2 O21 C211 C212 12.9(3) . . . . ?
Sc2 O21 C211 C216 -166.66(17) . . . . ?
O21 C211 C212 C213 -177.7(2) . . . . ?
C216 C211 C212 C213 1.8(3) . . . . ?
O21 C211 C212 C210 3.0(3) . . . . ?
C216 C211 C212 C210 -177.5(2) . . . . ?
N21 C210 C212 C213 -179.0(2) . . . . ?
N21 C210 C212 C211 0.4(4) . . . . ?
C211 C212 C213 C214 -1.2(4) . . . . ?
C210 C212 C213 C214 178.2(2) . . . . ?
C212 C213 C214 C215 -0.2(4) . . . . ?
C213 C214 C215 C216 1.1(4) . . . . ?
C214 C215 C216 C211 -0.4(4) . . . . ?
C214 C215 C216 C217 -179.7(2) . . . . ?
O21 C211 C216 C215 178.5(2) . . . . ?
C212 C211 C216 C215 -1.0(3) . . . . ?
O21 C211 C216 C217 -2.3(3) . . . . ?
C212 C211 C216 C217 178.2(2) . . . . ?
C215 C216 C217 C220 -1.4(3) . . . . ?
C211 C216 C217 C220 179.4(2) . . . . ?
C215 C216 C217 C218 117.9(3) . . . . ?
C211 C216 C217 C218 -61.3(3) . . . . ?
C215 C216 C217 C219 -120.5(2) . . . . ?
C211 C216 C217 C219 60.3(3) . . . . ?
C210 N21 C221 C226 -121.3(3) . . . . ?
Sc2 N21 C221 C226 73.7(3) . . . . ?
C210 N21 C221 C222 59.4(3) . . . . ?
Sc2 N21 C221 C222 -105.7(2) . . . . ?
C226 C221 C222 C223 -0.1(4) . . . . ?
N21 C221 C222 C223 179.2(2) . . . . ?
C221 C222 C223 C224 0.4(4) . . . . ?
C222 C223 C224 C225 0.1(4) . . . . ?
C223 C224 C225 C226 -0.8(4) . . . . ?
C222 C221 C226 C225 -0.6(4) . . . . ?
N21 C221 C226 C225 -179.9(2) . . . . ?
C224 C225 C226 C221 1.1(4) . . . . ?
C241 N22 C230 C232 124.9(2) . . . . ?
Sc2 N22 C230 C232 -69.1(2) . . . . ?
C241 N22 C230 C247 -108.8(2) . . . . ?
Sc2 N22 C230 C247 57.2(2) . . . . ?
Sc2 O22 C231 C236 152.00(18) . . . . ?
Sc2 O22 C231 C232 -29.5(3) . . . . ?
O22 C231 C232 C233 177.5(2) . . . . ?
C236 C231 C232 C233 -4.0(4) . . . . ?
O22 C231 C232 C230 -4.4(3) . . . . ?
C236 C231 C232 C230 174.1(2) . . . . ?
N22 C230 C232 C233 -126.2(2) . . . . ?
C247 C230 C232 C233 108.3(3) . . . . ?
N22 C230 C232 C231 55.8(3) . . . . ?
C247 C230 C232 C231 -69.8(3) . . . . ?
C231 C232 C233 C234 2.4(4) . . . . ?
C230 C232 C233 C234 -175.7(3) . . . . ?
C232 C233 C234 C235 0.5(5) . . . . ?
C233 C234 C235 C236 -1.9(5) . . . . ?
C234 C235 C236 C231 0.3(5) . . . . ?
C234 C235 C236 C237 179.1(3) . . . . ?
O22 C231 C236 C235 -178.9(2) . . . . ?
C232 C231 C236 C235 2.6(4) . . . . ?
O22 C231 C236 C237 2.4(4) . . . . ?
C232 C231 C236 C237 -176.1(2) . . . . ?
C235 C236 C237 C240 -119.5(3) . . . . ?
C231 C236 C237 C240 59.2(3) . . . . ?
C235 C236 C237 C238 0.0(4) . . . . ?
C231 C236 C237 C238 178.7(3) . . . . ?
C235 C236 C237 C239 119.6(3) . . . . ?
C231 C236 C237 C239 -61.7(3) . . . . ?
C230 N22 C241 C242 -161.1(2) . . . . ?
Sc2 N22 C241 C242 35.4(3) . . . . ?
C230 N22 C241 C246 19.9(3) . . . . ?
Sc2 N22 C241 C246 -143.49(19) . . . . ?
N22 C241 C242 C243 -177.6(2) . . . . ?
C246 C241 C242 C243 1.4(3) . . . . ?
C241 C242 C243 C244 -1.7(4) . . . . ?
C242 C243 C244 C245 0.9(4) . . . . ?
C243 C244 C245 C246 0.2(4) . . . . ?
C244 C245 C246 C241 -0.4(4) . . . . ?
N22 C241 C246 C245 178.6(2) . . . . ?
C242 C241 C246 C245 -0.4(3) . . . . ?
N22 C230 C247 Si2 -172.92(15) . . . . ?
C232 C230 C247 Si2 -47.5(3) . . . . ?
C249 Si2 C247 C230 -53.0(2) . . . . ?
C248 Si2 C247 C230 69.5(2) . . . . ?
C250 Si2 C247 C230 -172.2(2) . . . . ?
C254 O23 C251 C252 -12.3(3) . . . . ?
Sc2 O23 C251 C252 -172.07(16) . . . . ?
O23 C251 C252 C253 31.9(3) . . . . ?
C251 C252 C253 C254 -39.0(3) . . . . ?
C251 O23 C254 C253 -12.2(3) . . . . ?
Sc2 O23 C254 C253 145.29(18) . . . . ?
C252 C253 C254 O23 31.7(3) . . . . ?
C321 N31 C310 C312 -176.4(2) . . . . ?
Sc3 N31 C310 C312 -5.8(4) . . . . ?
Sc3 O31 C311 C312 -13.9(4) . . . . ?
Sc3 O31 C311 C316 166.18(19) . . . . ?
O31 C311 C312 C313 -179.7(2) . . . . ?
C316 C311 C312 C313 0.2(4) . . . . ?
O31 C311 C312 C310 -0.4(4) . . . . ?
C316 C311 C312 C310 179.4(2) . . . . ?
N31 C310 C312 C313 -171.6(3) . . . . ?
N31 C310 C312 C311 9.1(4) . . . . ?
C311 C312 C313 C314 -1.3(4) . . . . ?
C310 C312 C313 C314 179.4(3) . . . . ?
C312 C313 C314 C315 1.0(4) . . . . ?
C313 C314 C315 C316 0.4(5) . . . . ?
C314 C315 C316 C311 -1.5(4) . . . . ?
C314 C315 C316 C317 179.4(3) . . . . ?
O31 C311 C316 C315 -179.0(2) . . . . ?
C312 C311 C316 C315 1.2(4) . . . . ?
O31 C311 C316 C317 0.1(4) . . . . ?
C312 C311 C316 C317 -179.7(2) . . . . ?
C315 C316 C317 C319 -119.5(3) . . . . ?
C311 C316 C317 C319 61.5(3) . . . . ?
C315 C316 C317 C318 119.5(3) . . . . ?
C311 C316 C317 C318 -59.5(3) . . . . ?
C315 C316 C317 C320 0.2(4) . . . . ?
C311 C316 C317 C320 -178.9(3) . . . . ?
C310 N31 C321 C322 47.8(3) . . . . ?
Sc3 N31 C321 C322 -123.4(2) . . . . ?
C310 N31 C321 C326 -135.2(3) . . . . ?
Sc3 N31 C321 C326 53.6(3) . . . . ?
C326 C321 C322 C323 0.6(5) . . . . ?
N31 C321 C322 C323 177.6(3) . . . . ?
C321 C322 C323 C324 -1.2(6) . . . . ?
C322 C323 C324 C325 0.9(7) . . . . ?
C323 C324 C325 C326 0.0(6) . . . . ?
C322 C321 C326 C325 0.3(4) . . . . ?
N31 C321 C326 C325 -176.8(3) . . . . ?
C324 C325 C326 C321 -0.6(5) . . . . ?
C341 N32 C330 C332 -140.4(2) . . . . ?
Sc3 N32 C330 C332 64.5(2) . . . . ?
C341 N32 C330 C347 94.3(2) . . . . ?
Sc3 N32 C330 C347 -60.8(2) . . . . ?
Sc3 O32 C331 C332 30.0(3) . . . . ?
Sc3 O32 C331 C336 -150.80(18) . . . . ?
O32 C331 C332 C333 -178.9(2) . . . . ?
C336 C331 C332 C333 1.9(4) . . . . ?
O32 C331 C332 C330 4.3(3) . . . . ?
C336 C331 C332 C330 -175.0(2) . . . . ?
N32 C330 C332 C333 130.9(2) . . . . ?
C347 C330 C332 C333 -103.7(3) . . . . ?
N32 C330 C332 C331 -52.2(3) . . . . ?
C347 C330 C332 C331 73.2(3) . . . . ?
C331 C332 C333 C334 -0.7(4) . . . . ?
C330 C332 C333 C334 176.2(2) . . . . ?
C332 C333 C334 C335 -0.6(4) . . . . ?
C333 C334 C335 C336 0.8(5) . . . . ?
C334 C335 C336 C331 0.4(4) . . . . ?
C334 C335 C336 C337 -178.2(3) . . . . ?
O32 C331 C336 C335 179.1(2) . . . . ?
C332 C331 C336 C335 -1.7(4) . . . . ?
O32 C331 C336 C337 -2.4(4) . . . . ?
C332 C331 C336 C337 176.8(2) . . . . ?
C335 C336 C337 C340 120.0(3) . . . . ?
C331 C336 C337 C340 -58.5(3) . . . . ?
C335 C336 C337 C338 0.4(4) . . . . ?
C331 C336 C337 C338 -178.1(2) . . . . ?
C335 C336 C337 C339 -119.3(3) . . . . ?
C331 C336 C337 C339 62.3(3) . . . . ?
C330 N32 C341 C346 -15.9(3) . . . . ?
Sc3 N32 C341 C346 137.1(2) . . . . ?
C330 N32 C341 C342 168.7(2) . . . . ?
Sc3 N32 C341 C342 -38.3(3) . . . . ?
N32 C341 C342 C343 170.5(2) . . . . ?
C346 C341 C342 C343 -5.4(4) . . . . ?
C341 C342 C343 C344 2.7(4) . . . . ?
C342 C343 C344 C345 1.4(5) . . . . ?
C343 C344 C345 C346 -2.6(5) . . . . ?
C344 C345 C346 C341 -0.3(4) . . . . ?
N32 C341 C346 C345 -171.3(2) . . . . ?
C342 C341 C346 C345 4.2(4) . . . . ?
N32 C330 C347 Si3 171.47(17) . . . . ?
C332 C330 C347 Si3 45.9(3) . . . . ?
C350 Si3 C347 C330 -74.3(2) . . . . ?
C349 Si3 C347 C330 48.7(2) . . . . ?
C348 Si3 C347 C330 168.9(2) . . . . ?
C354 O33 C351 C52' 7.1(12) . . . . ?
Sc3 O33 C351 C52' 173.3(11) . . . . ?
C354 O33 C351 C352 -14.8(8) . . . . ?
Sc3 O33 C351 C352 151.4(7) . . . . ?
C351 O33 C354 C53' -21.4(12) . . . . ?
Sc3 O33 C354 C53' 174.5(11) . . . . ?
C351 O33 C354 C353 13.3(11) . . . . ?
Sc3 O33 C354 C353 -150.8(11) . . . . ?
C52' C351 C352 C353 -109(4) . . . . ?
O33 C351 C352 C353 11.8(17) . . . . ?
C351 C352 C353 C354 -4(2) . . . . ?
O33 C354 C353 C352 -6.1(19) . . . . ?
C53' C354 C353 C352 87.8(19) . . . . ?
O33 C351 C52' C53' 9.6(15) . . . . ?
C352 C351 C52' C53' 75(3) . . . . ?
O33 C354 C53' C52' 28.8(18) . . . . ?
C353 C354 C53' C52' -65.0(19) . . . . ?
C351 C52' C53' C354 -23.7(18) . . . . ?
