#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:05:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179951 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/46/7024695.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_7024695
loop_
_publ_author_name
'Grunova, Ekaterina'
'Kirillov, Evgueni'
'Roisnel, Thierry'
'Carpentier, Jean-François'
_publ_section_title
;
 Group 3 metal complexes supported by tridentate pyridine- and
 thiophene-linked bis(naphtholate) ligands: synthesis, structure, and use
 in stereoselective ring-opening polymerization of racemic lactide and
 beta-butyrolactone.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6739
_journal_page_last               6752
_journal_paper_doi               10.1039/b920283h
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C45 H65 N2 O3 Sc Si4, 2.5(C6 H6)''
_chemical_formula_sum            'C60 H80 N2 O3 Sc Si4'
_chemical_formula_weight         1034.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-02-04T16:56:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.018(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2092(6)
_cell_length_b                   23.4248(12)
_cell_length_c                   22.6197(11)
_cell_measurement_reflns_used    7551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.26
_cell_measurement_wavelength     0.71073
_cell_volume                     5924.7(5)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63479
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         13476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0167P)²+8.1396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                11736
_reflns_number_total             13476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920283h.txt
_cod_data_source_block           complex4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7024695
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.53122(4) 0.173728(17) 0.805469(17) 0.01343(9) Uani 1 1 d . . .
O3 O 0.68370(14) 0.22816(7) 0.78899(6) 0.0174(3) Uani 1 1 d . B .
C31 C 0.7866(2) 0.22768(11) 0.83273(10) 0.0222(5) Uani 1 1 d . . .
H31A H 0.8286 0.1905 0.8322 0.027 Uiso 1 1 calc R B .
H31B H 0.7605 0.2344 0.8731 0.027 Uiso 1 1 calc R . .
C32 C 0.8657(3) 0.27446(17) 0.81510(18) 0.0664(12) Uani 1 1 d . B .
H32A H 0.8571 0.3081 0.841 0.08 Uiso 1 1 calc R . .
H32B H 0.9502 0.2619 0.8189 0.08 Uiso 1 1 calc R . .
C33 C 0.8316(3) 0.28916(16) 0.75448(14) 0.0529(10) Uani 1 1 d . . .
H33A H 0.8867 0.2711 0.7277 0.064 Uiso 1 1 calc R B .
H33B H 0.8348 0.3311 0.7491 0.064 Uiso 1 1 calc R . .
C34 C 0.7060(2) 0.26779(10) 0.74062(10) 0.0216(5) Uani 1 1 d . B .
H34A H 0.6482 0.2998 0.7394 0.026 Uiso 1 1 calc R . .
H34B H 0.6992 0.2479 0.7019 0.026 Uiso 1 1 calc R . .
N1 N 0.42116(16) 0.10958(8) 0.85687(8) 0.0153(4) Uani 1 1 d . B .
O1 O 0.64586(13) 0.10728(6) 0.80289(6) 0.0161(3) Uani 1 1 d . B .
C2 C 0.60881(19) 0.05655(9) 0.78059(9) 0.0154(4) Uani 1 1 d . . .
C3 C 0.6764(2) 0.02862(10) 0.73659(10) 0.0183(5) Uani 1 1 d . A .
C4 C 0.6300(2) -0.02080(10) 0.71163(10) 0.0206(5) Uani 1 1 d . . .
H4 H 0.6746 -0.0399 0.6834 0.025 Uiso 1 1 calc R B .
C10 C 0.5191(2) -0.04498(10) 0.72568(10) 0.0189(5) Uani 1 1 d . B .
C5 C 0.4697(2) -0.09331(10) 0.69518(11) 0.0246(5) Uani 1 1 d . . .
H5 H 0.5131 -0.1109 0.6655 0.03 Uiso 1 1 calc R B .
C6 C 0.3611(2) -0.11521(11) 0.70755(11) 0.0272(6) Uani 1 1 d . B .
H6 H 0.3294 -0.1477 0.6868 0.033 Uiso 1 1 calc R . .
C7 C 0.2970(2) -0.08890(10) 0.75164(12) 0.0265(5) Uani 1 1 d . . .
H7 H 0.2209 -0.1035 0.7599 0.032 Uiso 1 1 calc R B .
C8 C 0.3428(2) -0.04255(10) 0.78281(11) 0.0222(5) Uani 1 1 d . B .
H8 H 0.2982 -0.0259 0.8126 0.027 Uiso 1 1 calc R . .
C9 C 0.4558(2) -0.01912(9) 0.77116(10) 0.0168(4) Uani 1 1 d . . .
C1 C 0.50591(19) 0.03094(9) 0.80042(9) 0.0155(4) Uani 1 1 d . B .
C11 C 0.45196(19) 0.05327(9) 0.85404(10) 0.0163(4) Uani 1 1 d . . .
C12 C 0.4362(2) 0.01619(10) 0.90098(10) 0.0199(5) Uani 1 1 d . B .
H12 H 0.4579 -0.0229 0.8981 0.024 Uiso 1 1 calc R . .
C13 C 0.3890(2) 0.03643(10) 0.95182(10) 0.0228(5) Uani 1 1 d . . .
H13 H 0.3825 0.0121 0.985 0.027 Uiso 1 1 calc R B .
Si1 Si 0.82419(6) 0.05567(3) 0.71197(3) 0.02123(14) Uani 1 1 d . . .
C42 C 0.8237(2) 0.13406(10) 0.69710(12) 0.0295(6) Uani 1 1 d . A .
H42A H 0.9015 0.1455 0.6837 0.044 Uiso 1 1 calc R . .
H42B H 0.8088 0.1547 0.7335 0.044 Uiso 1 1 calc R . .
H42C H 0.7607 0.1431 0.6663 0.044 Uiso 1 1 calc R . .
C41 C 0.8522(3) 0.02064(12) 0.63955(11) 0.0322(6) Uani 1 1 d . A .
H41A H 0.7861 0.0294 0.6103 0.048 Uiso 1 1 calc R . .
H41B H 0.8579 -0.0208 0.6451 0.048 Uiso 1 1 calc R . .
H41C H 0.9272 0.035 0.6254 0.048 Uiso 1 1 calc R . .
C43A C 0.9491(2) 0.03483(11) 0.76918(12) 0.0287(6) Uani 0.533(6) 1 d P A 1
C44A C 0.9300(5) -0.0266(3) 0.7867(3) 0.0362(10) Uani 0.533(6) 1 d P A 1
H44A H 0.998 -0.0395 0.813 0.054 Uiso 0.533(6) 1 calc PR A 1
H44B H 0.9234 -0.0505 0.7511 0.054 Uiso 0.533(6) 1 calc PR A 1
H44C H 0.8563 -0.0296 0.8074 0.054 Uiso 0.533(6) 1 calc PR A 1
C45A C 1.0659(5) 0.0402(3) 0.7356(3) 0.0362(10) Uani 0.533(6) 1 d P A 1
H45A H 1.0733 0.0792 0.7208 0.054 Uiso 0.533(6) 1 calc PR A 1
H45B H 1.0623 0.0134 0.7022 0.054 Uiso 0.533(6) 1 calc PR A 1
H45C H 1.1353 0.0311 0.7627 0.054 Uiso 0.533(6) 1 calc PR A 1
C46A C 0.9501(5) 0.0758(3) 0.8183(2) 0.0362(10) Uani 0.533(6) 1 d P A 1
H46A H 0.8708 0.0769 0.834 0.054 Uiso 0.533(6) 1 calc PR A 1
H46B H 0.9705 0.1138 0.804 0.054 Uiso 0.533(6) 1 calc PR A 1
H46C H 1.0096 0.064 0.8497 0.054 Uiso 0.533(6) 1 calc PR A 1
C43B C 0.9491(2) 0.03483(11) 0.76918(12) 0.0287(6) Uani 0.467(6) 1 d P A 2
C44B C 0.9797(6) -0.0297(3) 0.7692(3) 0.0329(11) Uani 0.467(6) 1 d P A 2
H44D H 1.0181 -0.0393 0.7329 0.049 Uiso 0.467(6) 1 calc PR A 2
H44E H 0.9061 -0.052 0.771 0.049 Uiso 0.467(6) 1 calc PR A 2
H44F H 1.0343 -0.0386 0.8037 0.049 Uiso 0.467(6) 1 calc PR A 2
C45B C 1.0694(5) 0.0677(3) 0.7659(3) 0.0329(11) Uani 0.467(6) 1 d P A 2
H45D H 1.13 0.051 0.794 0.049 Uiso 0.467(6) 1 calc PR A 2
H45E H 1.0576 0.1079 0.776 0.049 Uiso 0.467(6) 1 calc PR A 2
H45F H 1.0961 0.065 0.7257 0.049 Uiso 0.467(6) 1 calc PR A 2
C46B C 0.9136(5) 0.0461(3) 0.8366(3) 0.0329(11) Uani 0.467(6) 1 d P A 2
H46D H 0.9823 0.0374 0.8644 0.049 Uiso 0.467(6) 1 calc PR A 2
H46E H 0.8462 0.0214 0.8452 0.049 Uiso 0.467(6) 1 calc PR A 2
H46F H 0.8907 0.0861 0.841 0.049 Uiso 0.467(6) 1 calc PR A 2
O2 O 0.50810(13) 0.22266(6) 0.87658(6) 0.0162(3) Uani 1 1 d . B .
C22 C 0.40193(19) 0.23336(9) 0.89866(9) 0.0153(4) Uani 1 1 d . . .
C23 C 0.3713(2) 0.29130(9) 0.91399(9) 0.0164(4) Uani 1 1 d . B .
C24 C 0.2586(2) 0.30085(10) 0.93285(9) 0.0181(5) Uani 1 1 d . . .
H24 H 0.2376 0.3387 0.9429 0.022 Uiso 1 1 calc R B .
C30 C 0.1720(2) 0.25704(10) 0.93802(9) 0.0172(4) Uani 1 1 d . B .
C25 C 0.0563(2) 0.26933(11) 0.95651(10) 0.0216(5) Uani 1 1 d . . .
H25 H 0.0355 0.3076 0.9652 0.026 Uiso 1 1 calc R B .
C26 C -0.0258(2) 0.22651(11) 0.96192(10) 0.0241(5) Uani 1 1 d . B .
H26 H -0.1021 0.235 0.9755 0.029 Uiso 1 1 calc R . .
C27 C 0.0035(2) 0.16998(11) 0.94737(10) 0.0239(5) Uani 1 1 d . . .
H27 H -0.0544 0.1406 0.9498 0.029 Uiso 1 1 calc R B .
C28 C 0.1152(2) 0.15694(11) 0.92966(11) 0.0229(5) Uani 1 1 d . B .
H28 H 0.1331 0.1186 0.9199 0.027 Uiso 1 1 calc R . .
C29 C 0.2043(2) 0.19965(10) 0.92567(10) 0.0184(5) Uani 1 1 d . . .
C21 C 0.3234(2) 0.18836(10) 0.90825(10) 0.0174(5) Uani 1 1 d . B .
C15 C 0.36589(19) 0.12844(10) 0.90535(10) 0.0172(5) Uani 1 1 d . . .
C14 C 0.3515(2) 0.09240(10) 0.95372(10) 0.0209(5) Uani 1 1 d . B .
H14 H 0.3159 0.1065 0.9877 0.025 Uiso 1 1 calc R . .
Si2 Si 0.47986(6) 0.35294(3) 0.91484(3) 0.01831(14) Uani 1 1 d . . .
C51 C 0.3926(2) 0.42155(10) 0.91574(12) 0.0286(6) Uani 1 1 d . B .
H51A H 0.4479 0.454 0.916 0.043 Uiso 1 1 calc R . .
H51B H 0.3476 0.4228 0.9513 0.043 Uiso 1 1 calc R . .
H51C H 0.337 0.4235 0.8804 0.043 Uiso 1 1 calc R . .
C52 C 0.5667(2) 0.35249(10) 0.84716(11) 0.0256(5) Uani 1 1 d . B .
H52A H 0.5115 0.3561 0.8118 0.038 Uiso 1 1 calc R . .
H52B H 0.611 0.3166 0.8454 0.038 Uiso 1 1 calc R . .
H52C H 0.6229 0.3846 0.8489 0.038 Uiso 1 1 calc R . .
C53 C 0.5837(2) 0.34874(12) 0.98510(11) 0.0272(6) Uani 1 1 d . B .
C56 C 0.6420(3) 0.28953(15) 0.99125(14) 0.0517(9) Uani 1 1 d . . .
H56A H 0.6941 0.2881 1.0278 0.078 Uiso 1 1 calc R B .
H56B H 0.6893 0.2824 0.9572 0.078 Uiso 1 1 calc R . .
H56C H 0.5796 0.2603 0.9926 0.078 Uiso 1 1 calc R . .
C55 C 0.6818(3) 0.39452(18) 0.98384(16) 0.0698(13) Uani 1 1 d . . .
H55A H 0.6448 0.4324 0.981 0.105 Uiso 1 1 calc R B .
H55B H 0.7288 0.3882 0.9495 0.105 Uiso 1 1 calc R . .
H55C H 0.7343 0.3922 1.0203 0.105 Uiso 1 1 calc R . .
C54 C 0.5120(3) 0.35789(15) 1.03943(12) 0.0468(8) Uani 1 1 d . . .
H54A H 0.4473 0.3297 1.0393 0.07 Uiso 1 1 calc R B .
H54B H 0.478 0.3964 1.0383 0.07 Uiso 1 1 calc R . .
H54C H 0.5648 0.3533 1.0755 0.07 Uiso 1 1 calc R . .
N61 N 0.42342(18) 0.19171(9) 0.73072(9) 0.0235(4) Uani 1 1 d . B .
Si4A Si 0.31715(10) 0.24413(4) 0.73243(4) 0.0567(3) Uani 0.652(5) 1 d P B 1
H4SA H 0.351(3) 0.2802(13) 0.7773(13) 0.05 Uiso 0.65 1 d P B 1
C4A1 C 0.1647(4) 0.2099(3) 0.7603(3) 0.066 Uani 0.65 1 d P B 1
H4A1 H 0.1302 0.1834 0.7302 0.099 Uiso 0.652(5) 1 calc PR B 1
H4A2 H 0.1073 0.2404 0.7668 0.099 Uiso 0.652(5) 1 calc PR B 1
H4A3 H 0.183 0.1892 0.7975 0.099 Uiso 0.652(5) 1 calc PR B 1
C4B1 C 0.2711(6) 0.2795(2) 0.6652(2) 0.0642(17) Uani 0.652(5) 1 d P B 1
H4B1 H 0.3403 0.2979 0.6491 0.096 Uiso 0.652(5) 1 calc PR B 1
H4B2 H 0.2108 0.3083 0.6728 0.096 Uiso 0.652(5) 1 calc PR B 1
H4B3 H 0.2368 0.2516 0.6365 0.096 Uiso 0.652(5) 1 calc PR B 1
Si4B Si 0.31715(10) 0.24413(4) 0.73243(4) 0.0567(3) Uani 0.348(5) 1 d P B 2
H4SB H 0.351(3) 0.2802(13) 0.7773(13) 0.05 Uiso 0.35 1 d P B 2
C4A2 C 0.1766(8) 0.2332(5) 0.7063(5) 0.066 Uani 0.35 1 d P B 2
H4A4 H 0.1751 0.2229 0.6642 0.099 Uiso 0.348(5) 1 calc PR B 2
H4A5 H 0.1299 0.2681 0.7108 0.099 Uiso 0.348(5) 1 calc PR B 2
H4A6 H 0.1419 0.202 0.7284 0.099 Uiso 0.348(5) 1 calc PR B 2
C4B2 C 0.3812(12) 0.3052(4) 0.6691(4) 0.0642(17) Uani 0.348(5) 1 d P B 2
H4B4 H 0.3918 0.2859 0.6314 0.096 Uiso 0.348(5) 1 calc PR B 2
H4B5 H 0.4579 0.3211 0.6847 0.096 Uiso 0.348(5) 1 calc PR B 2
H4B6 H 0.3227 0.3361 0.6627 0.096 Uiso 0.348(5) 1 calc PR B 2
Si3 Si 0.43854(6) 0.14789(3) 0.67049(3) 0.02360(15) Uani 1 1 d . B .
H3S H 0.547(3) 0.1151(13) 0.6835(13) 0.05 Uiso 1 1 d . . .
C3A C 0.3121(2) 0.09668(13) 0.65784(12) 0.034 Uani 1 1 d . . .
H3A1 H 0.3062 0.073 0.6932 0.051 Uiso 1 1 calc R B .
H3A2 H 0.3263 0.0722 0.6239 0.051 Uiso 1 1 calc R . .
H3A3 H 0.2374 0.1179 0.6497 0.051 Uiso 1 1 calc R . .
C3B C 0.4655(3) 0.18556(15) 0.59991(13) 0.0453(8) Uani 1 1 d . . .
H3B1 H 0.3939 0.2072 0.5864 0.068 Uiso 1 1 calc R B .
H3B2 H 0.4836 0.1575 0.5697 0.068 Uiso 1 1 calc R . .
H3B3 H 0.5332 0.2118 0.6066 0.068 Uiso 1 1 calc R . .
C101 C 0.7097(3) 0.32244(13) 0.58342(12) 0.039 Uani 1 1 d . . .
H101 H 0.6342 0.3079 0.5689 0.047 Uiso 1 1 calc R . .
C102 C 0.8115(3) 0.29054(12) 0.57812(12) 0.041 Uani 1 1 d . . .
H102 H 0.8061 0.2541 0.5597 0.05 Uiso 1 1 calc R . .
C103 C 0.9212(3) 0.31125(12) 0.59949(12) 0.037 Uani 1 1 d . . .
H103 H 0.9912 0.289 0.596 0.044 Uiso 1 1 calc R . .
C104 C 0.9297(3) 0.36448(12) 0.62604(11) 0.032 Uani 1 1 d . . .
H104 H 1.0056 0.3788 0.6405 0.038 Uiso 1 1 calc R . .
C105 C 0.8280(3) 0.39691(12) 0.63162(11) 0.032 Uani 1 1 d . . .
H105 H 0.8337 0.4333 0.6501 0.038 Uiso 1 1 calc R . .
C106 C 0.7176(3) 0.37591(13) 0.61007(11) 0.034 Uani 1 1 d . . .
H106 H 0.6474 0.3981 0.6135 0.041 Uiso 1 1 calc R . .
C111 C 0.7359(2) 0.06967(14) 0.94652(13) 0.04 Uani 1 1 d . . .
H111 H 0.7071 0.0639 0.9065 0.049 Uiso 1 1 calc R . .
C112 C 0.8219(3) 0.03312(14) 0.97268(15) 0.045 Uani 1 1 d . . .
H112 H 0.8515 0.0023 0.9507 0.054 Uiso 1 1 calc R . .
C113 C 0.8639(3) 0.04181(15) 1.03070(15) 0.05 Uani 1 1 d . . .
H113 H 0.9226 0.0169 1.0488 0.06 Uiso 1 1 calc R . .
C114 C 0.8211(3) 0.08644(17) 1.06241(14) 0.053 Uani 1 1 d . . .
H114 H 0.8506 0.0924 1.1023 0.064 Uiso 1 1 calc R . .
C115 C 0.7348(3) 0.12290(16) 1.03648(15) 0.049 Uani 1 1 d . . .
H115 H 0.7053 0.1537 1.0586 0.059 Uiso 1 1 calc R . .
C116 C 0.6920(2) 0.11431(15) 0.97856(14) 0.042 Uani 1 1 d . . .
H116 H 0.6327 0.139 0.9607 0.051 Uiso 1 1 calc R . .
C122 C 0.5253(3) 0.01948(15) 0.55729(13) 0.046 Uani 1 1 d . . .
H122 H 0.5428 0.0329 0.5966 0.055 Uiso 1 1 calc R . .
C123 C 0.4393(3) -0.02204(15) 0.54597(13) 0.046 Uani 1 1 d . . .
H123 H 0.3975 -0.0372 0.5775 0.055 Uiso 1 1 calc R . .
C121 C 0.5861(3) 0.04160(15) 0.51105(14) 0.047 Uani 1 1 d . . .
H121 H 0.6452 0.0702 0.5187 0.056 Uiso 1 1 calc R . .
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 0 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O2 Sc1 O1 125.51(6) .
O2 Sc1 N61 116.21(7) .
O1 Sc1 N61 118.23(7) .
O2 Sc1 O3 87.13(6) .
O1 Sc1 O3 86.44(6) .
N61 Sc1 O3 99.33(7) .
O2 Sc1 N1 82.22(6) .
O1 Sc1 N1 82.91(6) .
N61 Sc1 N1 104.12(7) .
O3 Sc1 N1 156.54(6) .
O2 Sc1 Si3 144.88(5) .
O1 Sc1 Si3 89.51(5) .
N61 Sc1 Si3 28.72(6) .
O3 Sc1 Si3 98.77(4) .
N1 Sc1 Si3 101.97(5) .
O2 Sc1 Si4A 89.17(5) .
O1 Sc1 Si4A 145.15(5) .
N61 Sc1 Si4A 27.06(6) .
O3 Sc1 Si4A 100.07(5) .
N1 Sc1 Si4A 100.60(5) .
Si3 Sc1 Si4A 55.72(2) .
C31 O3 C34 109.90(16) .
C31 O3 Sc1 117.91(12) .
C34 O3 Sc1 132.19(13) .
O3 C31 C32 105.7(2) .
O3 C31 H31A 110.6 .
C32 C31 H31A 110.6 .
O3 C31 H31B 110.6 .
C32 C31 H31B 110.6 .
H31A C31 H31B 108.7 .
C33 C32 C31 108.0(3) .
C33 C32 H32A 110.1 .
C31 C32 H32A 110.1 .
C33 C32 H32B 110.1 .
C31 C32 H32B 110.1 .
H32A C32 H32B 108.4 .
C32 C33 C34 107.5(2) .
C32 C33 H33A 110.2 .
C34 C33 H33A 110.2 .
C32 C33 H33B 110.2 .
C34 C33 H33B 110.2 .
H33A C33 H33B 108.5 .
O3 C34 C33 105.10(19) .
O3 C34 H34A 110.7 .
C33 C34 H34A 110.7 .
O3 C34 H34B 110.7 .
C33 C34 H34B 110.7 .
H34A C34 H34B 108.8 .
C11 N1 C15 118.62(18) .
C11 N1 Sc1 117.33(13) .
C15 N1 Sc1 118.72(14) .
C2 O1 Sc1 120.71(13) .
O1 C2 C1 119.85(19) .
O1 C2 C3 119.59(19) .
C1 C2 C3 120.6(2) .
C4 C3 C2 117.5(2) .
C4 C3 Si1 118.35(17) .
C2 C3 Si1 124.16(17) .
C3 C4 C10 123.7(2) .
C3 C4 H4 118.1 .
C10 C4 H4 118.1 .
C5 C10 C4 121.8(2) .
C5 C10 C9 119.6(2) .
C4 C10 C9 118.6(2) .
C6 C5 C10 121.5(2) .
C6 C5 H5 119.3 .
C10 C5 H5 119.3 .
C5 C6 C7 119.0(2) .
C5 C6 H6 120.5 .
C7 C6 H6 120.5 .
C8 C7 C6 121.1(2) .
C8 C7 H7 119.4 .
C6 C7 H7 119.4 .
C7 C8 C9 121.0(2) .
C7 C8 H8 119.5 .
C9 C8 H8 119.5 .
C8 C9 C10 117.7(2) .
C8 C9 C1 123.5(2) .
C10 C9 C1 118.7(2) .
C2 C1 C9 120.3(2) .
C2 C1 C11 120.1(2) .
C9 C1 C11 119.55(19) .
N1 C11 C12 121.4(2) .
N1 C11 C1 119.75(19) .
C12 C11 C1 118.8(2) .
C13 C12 C11 119.8(2) .
C13 C12 H12 120.1 .
C11 C12 H12 120.1 .
C14 C13 C12 119.2(2) .
C14 C13 H13 120.4 .
C12 C13 H13 120.4 .
C42 Si1 C41 105.74(12) .
C42 Si1 C3 113.01(11) .
C41 Si1 C3 108.27(12) .
C42 Si1 C43A 111.56(13) .
C41 Si1 C43A 108.72(12) .
C3 Si1 C43A 109.35(11) .
Si1 C42 H42A 109.5 .
Si1 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
Si1 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 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 .
C46A C43A C44A 114.7(4) .
C46A C43A C45A 110.7(4) .
C44A C43A C45A 110.0(4) .
C46A C43A Si1 108.3(3) .
C44A C43A Si1 108.2(3) .
C45A C43A Si1 104.5(2) .
H44D C44B H44E 109.5 .
H44D C44B H44F 109.5 .
H44E C44B H44F 109.5 .
H45D C45B H45E 109.5 .
H45D C45B H45F 109.5 .
H45E C45B H45F 109.5 .
H46D C46B H46E 109.5 .
H46D C46B H46F 109.5 .
H46E C46B H46F 109.5 .
C22 O2 Sc1 124.81(13) .
O2 C22 C21 119.94(19) .
O2 C22 C23 119.62(19) .
C21 C22 C23 120.41(19) .
C24 C23 C22 117.6(2) .
C24 C23 Si2 118.47(17) .
C22 C23 Si2 123.75(16) .
C23 C24 C30 123.6(2) .
C23 C24 H24 118.2 .
C30 C24 H24 118.2 .
C25 C30 C24 121.3(2) .
C25 C30 C29 119.9(2) .
C24 C30 C29 118.7(2) .
C26 C25 C30 120.7(2) .
C26 C25 H25 119.7 .
C30 C25 H25 119.7 .
C25 C26 C27 119.9(2) .
C25 C26 H26 120.1 .
C27 C26 H26 120.1 .
C28 C27 C26 120.5(2) .
C28 C27 H27 119.7 .
C26 C27 H27 119.7 .
C27 C28 C29 121.4(2) .
C27 C28 H28 119.3 .
C29 C28 H28 119.3 .
C28 C29 C30 117.5(2) .
C28 C29 C21 123.8(2) .
C30 C29 C21 118.6(2) .
C22 C21 C29 120.5(2) .
C22 C21 C15 119.86(19) .
C29 C21 C15 119.4(2) .
N1 C15 C14 121.0(2) .
N1 C15 C21 120.31(19) .
C14 C15 C21 118.71(19) .
C13 C14 C15 119.8(2) .
C13 C14 H14 120.1 .
C15 C14 H14 120.1 .
C52 Si2 C51 108.31(12) .
C52 Si2 C23 111.06(10) .
C51 Si2 C23 108.55(11) .
C52 Si2 C53 111.10(12) .
C51 Si2 C53 108.81(12) .
C23 Si2 C53 108.95(11) .
Si2 C51 H51A 109.5 .
Si2 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
Si2 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
Si2 C52 H52A 109.5 .
Si2 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
Si2 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C54 C53 C56 107.3(2) .
C54 C53 C55 109.5(3) .
C56 C53 C55 109.4(3) .
C54 C53 Si2 109.77(19) .
C56 C53 Si2 110.69(18) .
C55 C53 Si2 110.1(2) .
C53 C56 H56A 109.5 .
C53 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C53 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C53 C55 H55A 109.5 .
C53 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
C53 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C53 C54 H54A 109.5 .
C53 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C53 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
Si4A N61 Si3 123.48(12) .
Si4A N61 Sc1 119.92(11) .
Si3 N61 Sc1 116.38(11) .
N61 Si4A C4B1 118.4(2) .
N61 Si4A C4A1 109.0(2) .
C4B1 Si4A C4A1 104.5(3) .
C4B1 Si4A Sc1 145.9(2) .
C4A1 Si4A Sc1 104.36(19) .
N61 Si4A H4SA 107.6(13) .
C4B1 Si4A H4SA 113.6(13) .
C4A1 Si4A H4SA 102.4(13) .
Sc1 Si4A H4SA 77.1(13) .
N61 Si4A H4SB 107.6(13) .
C4B1 Si4A H4SB 113.6(13) .
C4A1 Si4A H4SB 102.4(13) .
Sc1 Si4A H4SB 77.1(13) .
H4A4 C4A2 H4A5 109.5 .
H4A4 C4A2 H4A6 109.5 .
H4A5 C4A2 H4A6 109.5 .
H4B4 C4B2 H4B5 109.5 .
H4B4 C4B2 H4B6 109.5 .
H4B5 C4B2 H4B6 109.5 .
N61 Si3 C3A 112.88(11) .
N61 Si3 C3B 115.17(13) .
C3A Si3 C3B 109.87(14) .
C3A Si3 Sc1 117.32(9) .
C3B Si3 Sc1 131.50(12) .
N61 Si3 H3S 106.4(12) .
C3A Si3 H3S 108.0(12) .
C3B Si3 H3S 103.9(12) .
Sc1 Si3 H3S 72.3(12) .
Si3 C3A H3A1 109.5 .
Si3 C3A H3A2 109.5 .
H3A1 C3A H3A2 109.5 .
Si3 C3A H3A3 109.5 .
H3A1 C3A H3A3 109.5 .
H3A2 C3A H3A3 109.5 .
Si3 C3B H3B1 109.5 .
Si3 C3B H3B2 109.5 .
H3B1 C3B H3B2 109.5 .
Si3 C3B H3B3 109.5 .
H3B1 C3B H3B3 109.5 .
H3B2 C3B H3B3 109.5 .
C102 C101 C106 120.0(3) .
C102 C101 H101 120 .
C106 C101 H101 120 .
C101 C102 C103 120.2(3) .
C101 C102 H102 119.9 .
C103 C102 H102 119.9 .
C102 C103 C104 120.2(3) .
C102 C103 H103 119.9 .
C104 C103 H103 119.9 .
C105 C104 C103 120.1(3) .
C105 C104 H104 119.9 .
C103 C104 H104 119.9 .
C104 C105 C106 119.6(3) .
C104 C105 H105 120.2 .
C106 C105 H105 120.2 .
C105 C106 C101 120.0(3) .
C105 C106 H106 120 .
C101 C106 H106 120 .
C116 C111 C112 120.3(3) .
C116 C111 H111 119.9 .
C112 C111 H111 119.9 .
C113 C112 C111 119.7(3) .
C113 C112 H112 120.2 .
C111 C112 H112 120.2 .
C114 C113 C112 120.1(3) .
C114 C113 H113 120 .
C112 C113 H113 120 .
C113 C114 C115 120.4(3) .
C113 C114 H114 119.8 .
C115 C114 H114 119.8 .
C116 C115 C114 119.8(3) .
C116 C115 H115 120.1 .
C114 C115 H115 120.1 .
C115 C116 C111 119.8(3) .
C115 C116 H116 120.1 .
C111 C116 H116 120.1 .
C123 C122 C121 119.8(3) .
C123 C122 H122 120.1 .
C121 C122 H122 120.1 .
C121 C123 C122 120.2(3) 3_656
C121 C123 H123 119.9 3_656
C122 C123 H123 119.9 .
C123 C121 C122 120.0(3) 3_656
C123 C121 H121 120 3_656
C122 C121 H121 120 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 O2 2.0067(15) .
Sc1 O1 2.0218(15) .
Sc1 N61 2.052(2) .
Sc1 O3 2.1852(16) .
Sc1 N1 2.3094(18) .
Sc1 Si3 3.2130(8) .
Sc1 Si4A 3.2637(9) .
O3 C31 1.466(3) .
O3 C34 1.470(3) .
C31 C32 1.482(4) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 C33 1.439(4) .
C32 H32A 0.99 .
C32 H32B 0.99 .
C33 C34 1.506(4) .
C33 H33A 0.99 .
C33 H33B 0.99 .
C34 H34A 0.99 .
C34 H34B 0.99 .
N1 C11 1.366(3) .
N1 C15 1.370(3) .
O1 C2 1.345(3) .
C2 C1 1.401(3) .
C2 C3 1.449(3) .
C3 C4 1.374(3) .
C3 Si1 1.893(2) .
C4 C10 1.423(3) .
C4 H4 0.95 .
C10 C5 1.418(3) .
C10 C9 1.425(3) .
C5 C6 1.368(4) .
C5 H5 0.95 .
C6 C7 1.411(4) .
C6 H6 0.95 .
C7 C8 1.374(3) .
C7 H7 0.95 .
C8 C9 1.422(3) .
C8 H8 0.95 .
C9 C1 1.441(3) .
C1 C11 1.488(3) .
C11 C12 1.392(3) .
C12 C13 1.383(3) .
C12 H12 0.95 .
C13 C14 1.379(3) .
C13 H13 0.95 .
Si1 C42 1.867(3) .
Si1 C41 1.878(3) .
Si1 C43A 1.903(3) .
C42 H42A 0.98 .
C42 H42B 0.98 .
C42 H42C 0.98 .
C41 H41A 0.98 .
C41 H41B 0.98 .
C41 H41C 0.98 .
C43A C46A 1.467(6) .
C43A C44A 1.512(6) .
C43A C45A 1.564(6) .
C44A H44A 0.98 .
C44A H44B 0.98 .
C44A H44C 0.98 .
C45A H45A 0.98 .
C45A H45B 0.98 .
C45A H45C 0.98 .
C46A H46A 0.98 .
C46A H46B 0.98 .
C46A H46C 0.98 .
C44B H44D 0.98 .
C44B H44E 0.98 .
C44B H44F 0.98 .
C45B H45D 0.98 .
C45B H45E 0.98 .
C45B H45F 0.98 .
C46B H46D 0.98 .
C46B H46E 0.98 .
C46B H46F 0.98 .
O2 C22 1.346(2) .
C22 C21 1.400(3) .
C22 C23 1.448(3) .
C23 C24 1.380(3) .
C23 Si2 1.888(2) .
C24 C30 1.422(3) .
C24 H24 0.95 .
C30 C25 1.420(3) .
C30 C29 1.425(3) .
C25 C26 1.372(3) .
C25 H25 0.95 .
C26 C27 1.409(3) .
C26 H26 0.95 .
C27 C28 1.375(3) .
C27 H27 0.95 .
C28 C29 1.421(3) .
C28 H28 0.95 .
C29 C21 1.443(3) .
C21 C15 1.485(3) .
C15 C14 1.400(3) .
C14 H14 0.95 .
Si2 C52 1.870(2) .
Si2 C51 1.882(3) .
Si2 C53 1.906(3) .
C51 H51A 0.98 .
C51 H51B 0.98 .
C51 H51C 0.98 .
C52 H52A 0.98 .
C52 H52B 0.98 .
C52 H52C 0.98 .
C53 C54 1.530(4) .
C53 C56 1.535(4) .
C53 C55 1.537(4) .
C56 H56A 0.98 .
C56 H56B 0.98 .
C56 H56C 0.98 .
C55 H55A 0.98 .
C55 H55B 0.98 .
C55 H55C 0.98 .
C54 H54A 0.98 .
C54 H54B 0.98 .
C54 H54C 0.98 .
N61 Si4A 1.713(2) .
N61 Si3 1.724(2) .
Si4A C4B1 1.777(5) .
Si4A C4A1 2.028(6) .
Si4A H4SA 1.36(3) .
Si4A H4SB 1.36(3) .
C4A1 H4A1 0.98 .
C4A1 H4A2 0.98 .
C4A1 H4A3 0.98 .
C4B1 H4B1 0.98 .
C4B1 H4B2 0.98 .
C4B1 H4B3 0.98 .
C4A2 H4A4 0.98 .
C4A2 H4A5 0.98 .
C4A2 H4A6 0.98 .
C4B2 H4B4 0.98 .
C4B2 H4B5 0.98 .
C4B2 H4B6 0.98 .
Si3 C3A 1.863(3) .
Si3 C3B 1.867(3) .
Si3 H3S 1.45(3) .
C3A H3A1 0.98 .
C3A H3A2 0.98 .
C3A H3A3 0.98 .
C3B H3B1 0.98 .
C3B H3B2 0.98 .
C3B H3B3 0.98 .
C101 C102 1.376(4) .
C101 C106 1.390(4) .
C101 H101 0.95 .
C102 C103 1.377(4) .
C102 H102 0.95 .
C103 C104 1.384(4) .
C103 H103 0.95 .
C104 C105 1.383(4) .
C104 H104 0.95 .
C105 C106 1.388(4) .
C105 H105 0.95 .
C106 H106 0.95 .
C111 C116 1.382(5) .
C111 C112 1.390(4) .
C111 H111 0.95 .
C112 C113 1.378(5) .
C112 H112 0.95 .
C113 C114 1.373(5) .
C113 H113 0.95 .
C114 C115 1.389(5) .
C114 H114 0.95 .
C115 C116 1.378(4) .
C115 H115 0.95 .
C116 H116 0.95 .
C122 C123 1.381(5) .
C122 C121 1.388(4) .
C122 H122 0.95 .
C123 C121 1.380(4) 3_656
C123 H123 0.95 .
C121 C123 1.380(4) 3_656
C121 H121 0.95 .
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_4
O2 Sc1 O3 C31 64.95(15) .
O1 Sc1 O3 C31 -60.91(15) .
N61 Sc1 O3 C31 -178.95(15) .
N1 Sc1 O3 C31 2.1(2) .
Si3 Sc1 O3 C31 -149.87(14) .
Si4A Sc1 O3 C31 153.59(14) .
O2 Sc1 O3 C34 -114.58(18) .
O1 Sc1 O3 C34 119.56(18) .
N61 Sc1 O3 C34 1.51(19) .
N1 Sc1 O3 C34 -177.44(18) .
Si3 Sc1 O3 C34 30.60(18) .
Si4A Sc1 O3 C34 -25.94(18) .
C34 O3 C31 C32 8.4(3) .
Sc1 O3 C31 C32 -171.3(2) .
O3 C31 C32 C33 -17.7(4) .
C31 C32 C33 C34 20.2(4) .
C31 O3 C34 C33 3.6(3) .
Sc1 O3 C34 C33 -176.87(19) .
C32 C33 C34 O3 -14.6(4) .
O2 Sc1 N1 C11 -142.52(16) .
O1 Sc1 N1 C11 -15.09(16) .
N61 Sc1 N1 C11 102.31(16) .
O3 Sc1 N1 C11 -78.8(2) .
Si3 Sc1 N1 C11 72.89(16) .
Si4A Sc1 N1 C11 129.80(15) .
O2 Sc1 N1 C15 11.36(16) .
O1 Sc1 N1 C15 138.79(16) .
N61 Sc1 N1 C15 -103.80(17) .
O3 Sc1 N1 C15 75.1(2) .
Si3 Sc1 N1 C15 -133.22(15) .
Si4A Sc1 N1 C15 -76.31(16) .
O2 Sc1 O1 C2 130.52(14) .
N61 Sc1 O1 C2 -46.88(17) .
O3 Sc1 O1 C2 -145.56(15) .
N1 Sc1 O1 C2 55.38(15) .
Si3 Sc1 O1 C2 -46.75(14) .
Si4A Sc1 O1 C2 -43.01(19) .
Sc1 O1 C2 C1 -50.7(2) .
Sc1 O1 C2 C3 129.89(17) .
O1 C2 C3 C4 -174.9(2) .
C1 C2 C3 C4 5.7(3) .
O1 C2 C3 Si1 5.5(3) .
C1 C2 C3 Si1 -173.95(17) .
C2 C3 C4 C10 1.4(3) .
Si1 C3 C4 C10 -178.98(18) .
C3 C4 C10 C5 174.5(2) .
C3 C4 C10 C9 -4.6(3) .
C4 C10 C5 C6 -177.8(2) .
C9 C10 C5 C6 1.3(4) .
C10 C5 C6 C7 0.1(4) .
C5 C6 C7 C8 -1.2(4) .
C6 C7 C8 C9 0.8(4) .
C7 C8 C9 C10 0.7(3) .
C7 C8 C9 C1 177.0(2) .
C5 C10 C9 C8 -1.7(3) .
C4 C10 C9 C8 177.5(2) .
C5 C10 C9 C1 -178.2(2) .
C4 C10 C9 C1 0.9(3) .
O1 C2 C1 C9 171.24(19) .
C3 C2 C1 C9 -9.3(3) .
O1 C2 C1 C11 -12.4(3) .
C3 C2 C1 C11 167.0(2) .
C8 C9 C1 C2 -170.4(2) .
C10 C9 C1 C2 5.9(3) .
C8 C9 C1 C11 13.2(3) .
C10 C9 C1 C11 -170.5(2) .
C15 N1 C11 C12 -4.7(3) .
Sc1 N1 C11 C12 149.19(17) .
C15 N1 C11 C1 176.61(19) .
Sc1 N1 C11 C1 -29.5(3) .
C2 C1 C11 N1 55.0(3) .
C9 C1 C11 N1 -128.6(2) .
C2 C1 C11 C12 -123.7(2) .
C9 C1 C11 C12 52.7(3) .
N1 C11 C12 C13 -0.3(3) .
C1 C11 C12 C13 178.4(2) .
C11 C12 C13 C14 3.9(4) .
C4 C3 Si1 C42 135.00(19) .
C2 C3 Si1 C42 -45.4(2) .
C4 C3 Si1 C41 18.2(2) .
C2 C3 Si1 C41 -162.15(19) .
C4 C3 Si1 C43A -100.1(2) .
C2 C3 Si1 C43A 79.5(2) .
C42 Si1 C43A C46A 45.2(3) .
C41 Si1 C43A C46A 161.5(3) .
C3 Si1 C43A C46A -80.5(3) .
C42 Si1 C43A C44A 170.0(3) .
C41 Si1 C43A C44A -73.8(3) .
C3 Si1 C43A C44A 44.3(3) .
C42 Si1 C43A C45A -72.8(3) .
C41 Si1 C43A C45A 43.4(3) .
C3 Si1 C43A C45A 161.4(3) .
O1 Sc1 O2 C22 -127.05(16) .
N61 Sc1 O2 C22 50.39(18) .
O3 Sc1 O2 C22 149.38(16) .
N1 Sc1 O2 C22 -51.56(16) .
Si3 Sc1 O2 C22 48.2(2) .
Si4A Sc1 O2 C22 49.26(16) .
Sc1 O2 C22 C21 48.3(3) .
Sc1 O2 C22 C23 -133.50(17) .
O2 C22 C23 C24 175.92(19) .
C21 C22 C23 C24 -5.9(3) .
O2 C22 C23 Si2 -8.6(3) .
C21 C22 C23 Si2 169.52(17) .
C22 C23 C24 C30 0.1(3) .
Si2 C23 C24 C30 -175.58(17) .
C23 C24 C30 C25 -178.7(2) .
C23 C24 C30 C29 2.9(3) .
C24 C30 C25 C26 -179.3(2) .
C29 C30 C25 C26 -0.9(3) .
C30 C25 C26 C27 -1.9(4) .
C25 C26 C27 C28 2.2(4) .
C26 C27 C28 C29 0.2(4) .
C27 C28 C29 C30 -2.9(3) .
C27 C28 C29 C21 179.0(2) .
C25 C30 C29 C28 3.2(3) .
C24 C30 C29 C28 -178.4(2) .
C25 C30 C29 C21 -178.6(2) .
C24 C30 C29 C21 -0.2(3) .
O2 C22 C21 C29 -173.17(19) .
C23 C22 C21 C29 8.7(3) .
O2 C22 C21 C15 11.9(3) .
C23 C22 C21 C15 -166.3(2) .
C28 C29 C21 C22 172.5(2) .
C30 C29 C21 C22 -5.5(3) .
C28 C29 C21 C15 -12.5(3) .
C30 C29 C21 C15 169.4(2) .
C11 N1 C15 C14 6.2(3) .
Sc1 N1 C15 C14 -147.40(18) .
C11 N1 C15 C21 -175.8(2) .
Sc1 N1 C15 C21 30.7(3) .
C22 C21 C15 N1 -52.4(3) .
C29 C21 C15 N1 132.6(2) .
C22 C21 C15 C14 125.7(2) .
C29 C21 C15 C14 -49.3(3) .
C12 C13 C14 C15 -2.5(4) .
N1 C15 C14 C13 -2.6(3) .
C21 C15 C14 C13 179.3(2) .
C24 C23 Si2 C52 -139.39(18) .
C22 C23 Si2 C52 45.2(2) .
C24 C23 Si2 C51 -20.4(2) .
C22 C23 Si2 C51 164.17(18) .
C24 C23 Si2 C53 97.93(19) .
C22 C23 Si2 C53 -77.5(2) .
C52 Si2 C53 C54 171.8(2) .
C51 Si2 C53 C54 52.7(2) .
C23 Si2 C53 C54 -65.5(2) .
C52 Si2 C53 C56 -69.9(2) .
C51 Si2 C53 C56 171.0(2) .
C23 Si2 C53 C56 52.8(2) .
C52 Si2 C53 C55 51.2(3) .
C51 Si2 C53 C55 -67.9(3) .
C23 Si2 C53 C55 173.9(2) .
O2 Sc1 N61 Si4A -2.50(16) .
O1 Sc1 N61 Si4A 175.14(11) .
O3 Sc1 N61 Si4A -93.89(13) .
N1 Sc1 N61 Si4A 85.68(13) .
Si3 Sc1 N61 Si4A 174.9(2) .
O2 Sc1 N61 Si3 -177.37(9) .
O1 Sc1 N61 Si3 0.27(15) .
O3 Sc1 N61 Si3 91.24(12) .
N1 Sc1 N61 Si3 -89.19(12) .
Si4A Sc1 N61 Si3 -174.9(2) .
Si3 N61 Si4A C4B1 -31.9(3) .
Sc1 N61 Si4A C4B1 153.6(3) .
Si3 N61 Si4A C4A1 87.3(2) .
Sc1 N61 Si4A C4A1 -87.2(2) .
Si3 N61 Si4A Sc1 174.5(2) .
O2 Sc1 Si4A N61 177.76(14) .
O1 Sc1 Si4A N61 -7.51(17) .
O3 Sc1 Si4A N61 90.82(14) .
N1 Sc1 Si4A N61 -100.32(14) .
Si3 Sc1 Si4A N61 -2.98(13) .
O2 Sc1 Si4A C4B1 133.6(4) .
O1 Sc1 Si4A C4B1 -51.7(4) .
N61 Sc1 Si4A C4B1 -44.2(4) .
O3 Sc1 Si4A C4B1 46.6(4) .
N1 Sc1 Si4A C4B1 -144.5(4) .
Si3 Sc1 Si4A C4B1 -47.2(4) .
O2 Sc1 Si4A C4A1 -79.36(17) .
O1 Sc1 Si4A C4A1 95.37(18) .
N61 Sc1 Si4A C4A1 102.9(2) .
O3 Sc1 Si4A C4A1 -166.30(17) .
N1 Sc1 Si4A C4A1 2.56(17) .
Si3 Sc1 Si4A C4A1 99.90(16) .
Si4A N61 Si3 C3A -69.27(18) .
Sc1 N61 Si3 C3A 105.40(14) .
Si4A N61 Si3 C3B 58.0(2) .
Sc1 N61 Si3 C3B -127.30(14) .
Si4A N61 Si3 Sc1 -174.7(2) .
O2 Sc1 Si3 N61 4.11(15) .
O1 Sc1 Si3 N61 -179.76(13) .
O3 Sc1 Si3 N61 -93.44(13) .
N1 Sc1 Si3 N61 97.59(13) .
Si4A Sc1 Si3 N61 2.82(12) .
O2 Sc1 Si3 C3A -87.30(14) .
O1 Sc1 Si3 C3A 88.83(12) .
N61 Sc1 Si3 C3A -91.41(16) .
O3 Sc1 Si3 C3A 175.16(12) .
N1 Sc1 Si3 C3A 6.18(12) .
Si4A Sc1 Si3 C3A -88.58(11) .
O2 Sc1 Si3 C3B 78.11(16) .
O1 Sc1 Si3 C3B -105.76(15) .
N61 Sc1 Si3 C3B 74.00(18) .
O3 Sc1 Si3 C3B -19.44(15) .
N1 Sc1 Si3 C3B 171.59(15) .
Si4A Sc1 Si3 C3B 76.82(14) .
C106 C101 C102 C103 0.4(4) .
C101 C102 C103 C104 -0.5(4) .
C102 C103 C104 C105 0.5(4) .
C103 C104 C105 C106 -0.4(4) .
C104 C105 C106 C101 0.4(4) .
C102 C101 C106 C105 -0.4(4) .
C116 C111 C112 C113 -0.4(4) .
C111 C112 C113 C114 -0.1(5) .
C112 C113 C114 C115 0.4(5) .
C113 C114 C115 C116 -0.1(5) .
C114 C115 C116 C111 -0.4(5) .
C112 C111 C116 C115 0.6(4) .
C121 C122 C123 C121 0.1(5) 3_656
C123 C122 C121 C123 -0.1(5) 3_656
