# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- Sc TACD rev_cif.cif'

#==============================================================================

_audit_creation_date             12-01-10
_audit_creation_method           SHELXL-97

# 1. Submission Details

_publ_contact_author_name        'Jun Okuda'
_publ_contact_author_address     
;
Institute of Inorganic Chemistry
RWTH Aachen University
Landoltweg 1
D-52074 Aachen
Germany
;
_publ_contact_author_phone       0049-241-8094645
_publ_contact_author_fax         0049-241-8092644
_publ_contact_author_email       jun.okuda@ac.rwth-aachen.de

_publ_requested_coeditor_name    ?

_publ_contact_letter             
;
This CIF file is part of a manuscript that is submitted for publication in the
journal 'Organometallics'.
;
# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address

'Jean-Charles Buffet'
; Institute of Inorganic Chemistry
RWTH Aachen University
Landoltweg 1
D-52056 Aachen
Germany
;
J.Okuda
; Institute of Inorganic Chemistry
RWTH Aachen University
Landoltweg 1
D-52056 Aachen
Germany
;
#===============================================
_publ_section_abstract           
;
;
_publ_section_references         
;
Altomare, A.; Burla, M. C.; Cavalli, M.; Cascarano, G. L.;
Giacovazzo, C.; Gagliardi, A.; Moliterni, A. G. G.; Polidori, G.;
Spagna, R. (1999). J. Appl. Crystallogr. 32, 115.

Bruker (1999). SAINT+. Version 6.02. Program for Reduction of Data
Collected on Bruker CCD Area Detector Diffractometer, Bruker AXS
Inc., Madison, Wisconson, USA.

Bruker (2001). SMART. Version 5.624. Program for Bruker CCD X-ray
Diffractometer Control. Bruker AXS Inc., Madison, Wisconson, USA.

Farrugia, L. J. (1997). J. Appl. Crystallogr. 30, 565.

Farrugia, L. J. (1999). J. Appl. Crystallogr. 32, 837.

Sheldrick, G. M. (1996). SADABS. Program for Empirical Absorption
Correction of Area Detector Data, University of G\"ottingen, Germany.

Sheldrick, G. M. (2008). Acta Crystallogr. A64, 112.

Spek, A. L. (2003). J. Appl. Crystallogr. 36, 7.
;

#=====================================================

data_1
_database_code_depnum_ccdc_archive 'CCDC 808259'
#TrackingRef '- Sc TACD rev_cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H76 K2 N10 Si4'
_chemical_formula_sum            'C30 H76 K2 N10 Si4'

_chemical_formula_weight         767.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   11.8280(12)
_cell_length_b                   17.4871(18)
_cell_length_c                   21.696(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4487.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6748
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      30.6

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      1.14
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_T_max  0.9477
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55158
_diffrn_reflns_av_R_equivalents  0.1773
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5165
_reflns_number_gt                3710
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5165
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.99637(18) 0.27152(12) 0.56703(10) 0.0246(5) Uani 1 1 d . . .
H1A H 0.9509 0.3096 0.5900 0.030 Uiso 1 1 calc R . .
H1B H 0.9756 0.2758 0.5230 0.030 Uiso 1 1 calc R . .
C2 C 1.12125(18) 0.29238(13) 0.57385(10) 0.0258(5) Uani 1 1 d . . .
H2A H 1.1670 0.2523 0.5535 0.031 Uiso 1 1 calc R . .
H2B H 1.1350 0.3409 0.5516 0.031 Uiso 1 1 calc R . .
C3 C 1.28583(19) 0.31061(13) 0.63901(11) 0.0279(5) Uani 1 1 d . . .
H3A H 1.3096 0.3167 0.6825 0.033 Uiso 1 1 calc R . .
H3B H 1.3048 0.3587 0.6173 0.033 Uiso 1 1 calc R . .
C4 C 1.35535(18) 0.24655(13) 0.61062(11) 0.0272(5) Uani 1 1 d . . .
H4A H 1.3380 0.2439 0.5660 0.033 Uiso 1 1 calc R . .
H4B H 1.4365 0.2594 0.6148 0.033 Uiso 1 1 calc R . .
C5 C 1.36542(19) 0.10895(14) 0.59514(11) 0.0315(5) Uani 1 1 d . . .
H5A H 1.3662 0.0600 0.6180 0.038 Uiso 1 1 calc R . .
H5B H 1.4426 0.1179 0.5790 0.038 Uiso 1 1 calc R . .
C6 C 1.28415(19) 0.10207(14) 0.54123(11) 0.0302(5) Uani 1 1 d . . .
H6A H 1.2911 0.1481 0.5149 0.036 Uiso 1 1 calc R . .
H6B H 1.3054 0.0571 0.5160 0.036 Uiso 1 1 calc R . .
C7 C 1.08558(19) 0.11758(13) 0.51399(10) 0.0260(5) Uani 1 1 d . . .
H7A H 1.0778 0.0761 0.4833 0.031 Uiso 1 1 calc R . .
H7B H 1.1154 0.1632 0.4924 0.031 Uiso 1 1 calc R . .
C8 C 0.96892(18) 0.13637(12) 0.54021(10) 0.0245(5) Uani 1 1 d . . .
H8A H 0.9200 0.1535 0.5058 0.029 Uiso 1 1 calc R . .
H8B H 0.9358 0.0886 0.5568 0.029 Uiso 1 1 calc R . .
C9 C 0.8428(2) 0.26709(15) 0.69010(13) 0.0337(6) Uani 1 1 d . . .
C10 C 0.7166(2) 0.18175(16) 0.59266(12) 0.0392(6) Uani 1 1 d . . .
H10A H 0.7160 0.1380 0.5644 0.059 Uiso 1 1 calc R . .
H10B H 0.7135 0.2293 0.5689 0.059 Uiso 1 1 calc R . .
H10C H 0.6508 0.1789 0.6200 0.059 Uiso 1 1 calc R . .
C11 C 0.9021(2) -0.06782(13) 0.67722(11) 0.0330(6) Uani 1 1 d . . .
H11A H 0.9040 -0.0749 0.6324 0.050 Uiso 1 1 calc R . .
H11B H 0.8689 -0.1132 0.6966 0.050 Uiso 1 1 calc R . .
H11C H 0.9792 -0.0604 0.6926 0.050 Uiso 1 1 calc R . .
C12 C 0.6719(2) 0.00053(15) 0.66092(14) 0.0434(7) Uani 1 1 d . . .
H12A H 0.6212 0.0432 0.6704 0.065 Uiso 1 1 calc R . .
H12B H 0.6403 -0.0469 0.6776 0.065 Uiso 1 1 calc R . .
H12C H 0.6800 -0.0042 0.6161 0.065 Uiso 1 1 calc R . .
C101 C 1.1129(2) 0.37042(13) 0.66538(12) 0.0302(5) Uani 1 1 d . . .
H10D H 1.1322 0.4149 0.6400 0.045 Uiso 1 1 calc R . .
H10E H 1.1433 0.3774 0.7070 0.045 Uiso 1 1 calc R . .
H10F H 1.0305 0.3651 0.6675 0.045 Uiso 1 1 calc R . .
C102 C 1.3998(2) 0.16275(17) 0.69507(12) 0.0323(6) Uani 1 1 d . . .
C103 C 1.1435(2) 0.01659(14) 0.58203(13) 0.0339(6) Uani 1 1 d . . .
N1 N 0.96485(14) 0.19471(10) 0.58878(8) 0.0202(4) Uani 1 1 d . . .
N2 N 1.16189(15) 0.30117(10) 0.63779(8) 0.0225(4) Uani 1 1 d . . .
N3 N 1.33606(15) 0.17100(10) 0.63785(8) 0.0243(4) Uani 1 1 d . . .
N4 N 1.16666(15) 0.09397(10) 0.56109(8) 0.0228(4) Uani 1 1 d . . .
N5 N 0.87419(14) 0.10234(10) 0.68165(8) 0.0211(4) Uani 1 1 d . . .
Si1 Si 0.85010(5) 0.17987(3) 0.64015(3) 0.02162(15) Uani 1 1 d . . .
Si2 Si 0.81402(5) 0.01863(3) 0.69638(3) 0.02312(15) Uani 1 1 d . . .
K1 K 1.11363(4) 0.14453(3) 0.68690(2) 0.02036(13) Uani 1 1 d . . .
H2SI H 0.7920(19) 0.0114(12) 0.7638(10) 0.027(6) Uiso 1 1 d . . .
H9A H 0.908(2) 0.2755(14) 0.7118(12) 0.035(7) Uiso 1 1 d . . .
H9B H 0.785(2) 0.2606(15) 0.7169(14) 0.046(8) Uiso 1 1 d . . .
H9C H 0.822(2) 0.3135(17) 0.6679(13) 0.048(8) Uiso 1 1 d . . .
H10G H 1.382(2) 0.1138(18) 0.7114(15) 0.060(9) Uiso 1 1 d . . .
H10H H 1.484(2) 0.1651(14) 0.6886(11) 0.036(7) Uiso 1 1 d . . .
H10I H 1.380(2) 0.2024(14) 0.7237(12) 0.029(7) Uiso 1 1 d . . .
H10J H 1.197(2) 0.0016(14) 0.6131(12) 0.038(7) Uiso 1 1 d . . .
H10K H 1.070(2) 0.0102(14) 0.5933(11) 0.034(7) Uiso 1 1 d . . .
H10L H 1.152(2) -0.0216(16) 0.5458(14) 0.051(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0248(11) 0.0263(12) 0.0226(11) 0.0068(9) -0.0007(9) 0.0002(9)
C2 0.0288(12) 0.0247(12) 0.0240(12) 0.0048(9) 0.0024(10) -0.0030(9)
C3 0.0247(12) 0.0264(12) 0.0325(13) 0.0011(10) -0.0002(10) -0.0068(9)
C4 0.0203(11) 0.0317(12) 0.0295(12) 0.0027(10) 0.0028(9) -0.0039(9)
C5 0.0241(12) 0.0319(13) 0.0385(14) -0.0018(11) 0.0032(10) 0.0024(10)
C6 0.0260(12) 0.0361(13) 0.0287(13) -0.0066(10) 0.0053(10) 0.0008(10)
C7 0.0306(12) 0.0302(12) 0.0172(11) -0.0017(9) 0.0004(9) -0.0038(10)
C8 0.0248(11) 0.0311(12) 0.0177(11) 0.0000(9) -0.0047(9) -0.0027(9)
C9 0.0360(15) 0.0270(14) 0.0381(15) 0.0024(11) 0.0103(13) 0.0038(11)
C10 0.0233(12) 0.0566(17) 0.0379(15) 0.0180(13) -0.0068(11) 0.0001(11)
C11 0.0393(15) 0.0255(13) 0.0343(14) 0.0005(10) 0.0030(11) -0.0034(10)
C12 0.0331(14) 0.0331(14) 0.0639(19) 0.0014(13) -0.0116(13) -0.0112(11)
C101 0.0321(13) 0.0221(12) 0.0362(14) -0.0020(10) 0.0036(11) -0.0016(10)
C102 0.0238(13) 0.0428(16) 0.0304(14) 0.0038(12) -0.0022(10) 0.0020(11)
C103 0.0359(15) 0.0263(13) 0.0396(15) 0.0020(11) -0.0069(12) -0.0039(11)
N1 0.0205(9) 0.0206(9) 0.0195(9) 0.0020(7) -0.0003(7) -0.0003(7)
N2 0.0222(9) 0.0218(9) 0.0235(10) 0.0004(8) 0.0013(7) -0.0021(7)
N3 0.0214(9) 0.0280(10) 0.0235(10) 0.0028(8) 0.0000(8) 0.0014(8)
N4 0.0227(9) 0.0235(9) 0.0221(9) 0.0004(8) -0.0007(7) -0.0009(7)
N5 0.0212(9) 0.0227(9) 0.0194(9) 0.0020(7) -0.0025(7) -0.0026(7)
Si1 0.0180(3) 0.0251(3) 0.0217(3) 0.0044(2) -0.0020(2) 0.0000(2)
Si2 0.0250(3) 0.0224(3) 0.0219(3) -0.0001(2) 0.0002(2) -0.0049(2)
K1 0.0188(2) 0.0242(3) 0.0181(2) 0.00215(18) -0.00046(18) -0.00018(18)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.472(3) . ?
C1 C2 1.529(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.476(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.475(3) . ?
C3 C4 1.520(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.465(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.469(3) . ?
C5 C6 1.519(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.462(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.461(3) . ?
C7 C8 1.528(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.467(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 Si1 1.873(3) . ?
C9 K1 3.461(3) 4_756 ?
C9 H9A 0.92(3) . ?
C9 H9B 0.91(3) . ?
C9 H9C 0.98(3) . ?
C10 Si1 1.886(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si2 1.882(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si2 1.876(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C101 N2 1.470(3) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 N3 1.460(3) . ?
C102 K1 3.405(3) . ?
C102 H10G 0.95(3) . ?
C102 H10H 1.00(3) . ?
C102 H10I 0.96(3) . ?
C103 N4 1.454(3) . ?
C103 K1 3.210(3) . ?
C103 H10J 0.96(3) . ?
C103 H10K 0.91(3) . ?
C103 H10L 1.04(3) . ?
N1 Si1 1.7753(18) . ?
N1 K1 2.8980(17) . ?
N2 K1 2.9941(18) . ?
N3 K1 2.8754(19) . ?
N4 K1 2.9369(18) . ?
N5 Si1 1.6523(18) . ?
N5 Si2 1.6587(18) . ?
N5 K1 2.9289(18) . ?
N5 K1 2.9494(18) 4_756 ?
Si1 K1 3.3357(8) . ?
Si1 K1 3.8271(8) 4_756 ?
Si2 K1 3.4630(8) 4_756 ?
Si2 H2SI 1.49(2) . ?
K1 N5 2.9494(18) 4_756 ?
K1 C9 3.461(3) 4_756 ?
K1 Si2 3.4630(8) 4_756 ?
K1 Si1 3.8271(8) 4_756 ?

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
N1 C1 C2 115.57(17) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
N2 C2 C1 115.50(18) . . ?
N2 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
N2 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
N2 C3 C4 116.60(18) . . ?
N2 C3 H3A 108.1 . . ?
C4 C3 H3A 108.1 . . ?
N2 C3 H3B 108.1 . . ?
C4 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
N3 C4 C3 114.64(18) . . ?
N3 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
N3 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N3 C5 C6 113.25(18) . . ?
N3 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 C5 112.49(19) . . ?
N4 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 C8 113.15(17) . . ?
N4 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N4 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C7 116.51(17) . . ?
N1 C8 H8A 108.2 . . ?
C7 C8 H8A 108.2 . . ?
N1 C8 H8B 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
Si1 C9 K1 86.28(9) . 4_756 ?
Si1 C9 H9A 112.9(16) . . ?
K1 C9 H9A 65.0(16) 4_756 . ?
Si1 C9 H9B 107.7(17) . . ?
K1 C9 H9B 62.7(17) 4_756 . ?
H9A C9 H9B 109(2) . . ?
Si1 C9 H9C 113.8(17) . . ?
K1 C9 H9C 159.0(17) 4_756 . ?
H9A C9 H9C 110(2) . . ?
H9B C9 H9C 103(2) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C101 H10D 109.5 . . ?
N2 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
N2 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N3 C102 K1 56.72(11) . . ?
N3 C102 H10G 107.0(19) . . ?
K1 C102 H10G 73.5(18) . . ?
N3 C102 H10H 112.8(14) . . ?
K1 C102 H10H 168.5(14) . . ?
H10G C102 H10H 108(2) . . ?
N3 C102 H10I 110.8(14) . . ?
K1 C102 H10I 82.1(14) . . ?
H10G C102 H10I 111(2) . . ?
H10H C102 H10I 107.4(19) . . ?
N4 C103 K1 66.01(12) . . ?
N4 C103 H10J 110.5(15) . . ?
K1 C103 H10J 76.3(15) . . ?
N4 C103 H10K 112.2(15) . . ?
K1 C103 H10K 77.8(16) . . ?
H10J C103 H10K 114(2) . . ?
N4 C103 H10L 110.1(15) . . ?
K1 C103 H10L 175.8(15) . . ?
H10J C103 H10L 107(2) . . ?
H10K C103 H10L 103(2) . . ?
C8 N1 C1 113.33(17) . . ?
C8 N1 Si1 111.98(13) . . ?
C1 N1 Si1 121.90(14) . . ?
C8 N1 K1 107.28(12) . . ?
C1 N1 K1 110.98(12) . . ?
Si1 N1 K1 87.64(7) . . ?
C101 N2 C2 109.89(18) . . ?
C101 N2 C3 106.99(17) . . ?
C2 N2 C3 110.62(17) . . ?
C101 N2 K1 122.25(13) . . ?
C2 N2 K1 100.20(12) . . ?
C3 N2 K1 106.58(12) . . ?
C102 N3 C4 110.58(19) . . ?
C102 N3 C5 109.97(18) . . ?
C4 N3 C5 112.02(18) . . ?
C102 N3 K1 98.17(14) . . ?
C4 N3 K1 115.90(12) . . ?
C5 N3 K1 109.33(13) . . ?
C103 N4 C7 110.99(18) . . ?
C103 N4 C6 111.18(19) . . ?
C7 N4 C6 112.99(17) . . ?
C103 N4 K1 87.10(14) . . ?
C7 N4 K1 115.14(12) . . ?
C6 N4 K1 116.60(13) . . ?
Si1 N5 Si2 139.04(11) . . ?
Si1 N5 K1 88.92(7) . . ?
Si2 N5 K1 129.02(9) . . ?
Si1 N5 K1 109.28(8) . 4_756 ?
Si2 N5 K1 93.18(7) . 4_756 ?
K1 N5 K1 81.50(4) . 4_756 ?
N5 Si1 N1 109.28(9) . . ?
N5 Si1 C9 111.15(11) . . ?
N1 Si1 C9 106.23(11) . . ?
N5 Si1 C10 117.15(11) . . ?
N1 Si1 C10 107.14(10) . . ?
C9 Si1 C10 105.27(13) . . ?
N5 Si1 K1 61.39(6) . . ?
N1 Si1 K1 60.23(6) . . ?
C9 Si1 K1 91.03(10) . . ?
C10 Si1 K1 162.15(9) . . ?
N5 Si1 K1 46.67(6) . 4_756 ?
N1 Si1 K1 123.60(6) . 4_756 ?
C9 Si1 K1 64.49(9) . 4_756 ?
C10 Si1 K1 129.22(8) . 4_756 ?
K1 Si1 K1 64.354(16) . 4_756 ?
N5 Si2 C12 117.02(11) . . ?
N5 Si2 C11 115.40(10) . . ?
C12 Si2 C11 105.64(12) . . ?
N5 Si2 K1 58.25(6) . 4_756 ?
C12 Si2 K1 128.96(9) . 4_756 ?
C11 Si2 K1 122.37(8) . 4_756 ?
N5 Si2 H2SI 109.8(8) . . ?
C12 Si2 H2SI 103.4(9) . . ?
C11 Si2 H2SI 104.2(8) . . ?
K1 Si2 H2SI 51.7(8) 4_756 . ?
N3 K1 N1 103.59(5) . . ?
N3 K1 N5 155.63(5) . . ?
N1 K1 N5 57.35(5) . . ?
N3 K1 N4 60.60(5) . . ?
N1 K1 N4 62.49(5) . . ?
N5 K1 N4 95.43(5) . . ?
N3 K1 N5 110.70(5) . 4_756 ?
N1 K1 N5 144.66(5) . 4_756 ?
N5 K1 N5 91.25(5) . 4_756 ?
N4 K1 N5 144.39(5) . 4_756 ?
N3 K1 N2 63.04(5) . . ?
N1 K1 N2 65.00(5) . . ?
N5 K1 N2 113.64(5) . . ?
N4 K1 N2 84.49(5) . . ?
N5 K1 N2 124.31(5) 4_756 . ?
N3 K1 C103 75.47(6) . . ?
N1 K1 C103 75.96(6) . . ?
N5 K1 C103 84.46(6) . . ?
N4 K1 C103 26.88(6) . . ?
N5 K1 C103 120.37(6) 4_756 . ?
N2 K1 C103 111.37(6) . . ?
N3 K1 Si1 135.45(4) . . ?
N1 K1 Si1 32.12(4) . . ?
N5 K1 Si1 29.69(4) . . ?
N4 K1 Si1 88.44(4) . . ?
N5 K1 Si1 112.71(4) 4_756 . ?
N2 K1 Si1 84.29(4) . . ?
C103 K1 Si1 90.95(5) . . ?
N3 K1 C102 25.11(6) . . ?
N1 K1 C102 127.86(6) . . ?
N5 K1 C102 170.76(6) . . ?
N4 K1 C102 82.20(6) . . ?
N5 K1 C102 85.67(6) 4_756 . ?
N2 K1 C102 75.13(6) . . ?
C103 K1 C102 89.58(7) . . ?
Si1 K1 C102 158.06(5) . . ?
N3 K1 C9 92.83(6) . 4_756 ?
N1 K1 C9 117.99(6) . 4_756 ?
N5 K1 C9 109.26(6) . 4_756 ?
N4 K1 C9 150.59(6) . 4_756 ?
N5 K1 C9 53.28(6) 4_756 4_756 ?
N2 K1 C9 71.31(6) . 4_756 ?
C103 K1 C9 164.05(7) . 4_756 ?
Si1 K1 C9 105.00(5) . 4_756 ?
C102 K1 C9 75.75(7) . 4_756 ?
N3 K1 Si2 98.45(4) . 4_756 ?
N1 K1 Si2 151.61(4) . 4_756 ?
N5 K1 Si2 96.15(4) . 4_756 ?
N4 K1 Si2 115.82(4) . 4_756 ?
N5 K1 Si2 28.57(4) 4_756 4_756 ?
N2 K1 Si2 142.63(4) . 4_756 ?
C103 K1 Si2 92.75(5) . 4_756 ?
Si1 K1 Si2 124.82(2) . 4_756 ?
C102 K1 Si2 77.04(5) . 4_756 ?
C9 K1 Si2 78.06(5) 4_756 4_756 ?
N3 K1 Si1 103.55(4) . 4_756 ?
N1 K1 Si1 137.68(4) . 4_756 ?
N5 K1 Si1 100.79(4) . 4_756 ?
N4 K1 Si1 159.38(4) . 4_756 ?
N5 K1 Si1 24.05(4) 4_756 4_756 ?
N2 K1 Si1 100.36(4) . 4_756 ?
C103 K1 Si1 142.66(5) . 4_756 ?
Si1 K1 Si1 111.899(17) . 4_756 ?
C102 K1 Si1 79.77(5) . 4_756 ?
C9 K1 Si1 29.23(4) 4_756 4_756 ?
Si2 K1 Si1 50.056(16) 4_756 4_756 ?

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
N1 C1 C2 N2 -67.7(3) . . . . ?
N2 C3 C4 N3 -57.6(3) . . . . ?
N3 C5 C6 N4 -54.7(3) . . . . ?
N4 C7 C8 N1 56.0(3) . . . . ?
C7 C8 N1 C1 66.4(2) . . . . ?
C7 C8 N1 Si1 -150.96(15) . . . . ?
C7 C8 N1 K1 -56.4(2) . . . . ?
C2 C1 N1 C8 -92.3(2) . . . . ?
C2 C1 N1 Si1 129.27(17) . . . . ?
C2 C1 N1 K1 28.5(2) . . . . ?
C1 C2 N2 C101 -69.9(2) . . . . ?
C1 C2 N2 C3 172.16(18) . . . . ?
C1 C2 N2 K1 59.99(19) . . . . ?
C4 C3 N2 C101 -178.02(19) . . . . ?
C4 C3 N2 C2 -58.4(2) . . . . ?
C4 C3 N2 K1 49.7(2) . . . . ?
K1 C102 N3 C4 121.69(17) . . . . ?
K1 C102 N3 C5 -114.07(17) . . . . ?
C3 C4 N3 C102 -80.6(2) . . . . ?
C3 C4 N3 C5 156.35(19) . . . . ?
C3 C4 N3 K1 30.0(2) . . . . ?
C6 C5 N3 C102 166.4(2) . . . . ?
C6 C5 N3 C4 -70.2(2) . . . . ?
C6 C5 N3 K1 59.7(2) . . . . ?
K1 C103 N4 C7 -115.86(15) . . . . ?
K1 C103 N4 C6 117.46(16) . . . . ?
C8 C7 N4 C103 74.7(2) . . . . ?
C8 C7 N4 C6 -159.66(18) . . . . ?
C8 C7 N4 K1 -22.2(2) . . . . ?
C5 C6 N4 C103 -77.5(2) . . . . ?
C5 C6 N4 C7 156.91(19) . . . . ?
C5 C6 N4 K1 20.1(2) . . . . ?
Si2 N5 Si1 N1 -122.07(17) . . . . ?
K1 N5 Si1 N1 37.82(8) . . . . ?
K1 N5 Si1 N1 118.42(8) 4_756 . . . ?
Si2 N5 Si1 C9 121.00(18) . . . . ?
K1 N5 Si1 C9 -79.10(11) . . . . ?
K1 N5 Si1 C9 1.50(13) 4_756 . . . ?
Si2 N5 Si1 C10 0.0(2) . . . . ?
K1 N5 Si1 C10 159.85(10) . . . . ?
K1 N5 Si1 C10 -119.54(11) 4_756 . . . ?
Si2 N5 Si1 K1 -159.9(2) . . . . ?
K1 N5 Si1 K1 80.61(6) 4_756 . . . ?
Si2 N5 Si1 K1 119.5(2) . . . 4_756 ?
K1 N5 Si1 K1 -80.61(6) . . . 4_756 ?
C8 N1 Si1 N5 69.38(15) . . . . ?
C1 N1 Si1 N5 -151.68(15) . . . . ?
K1 N1 Si1 N5 -38.32(9) . . . . ?
C8 N1 Si1 C9 -170.63(15) . . . . ?
C1 N1 Si1 C9 -31.68(19) . . . . ?
K1 N1 Si1 C9 81.67(11) . . . . ?
C8 N1 Si1 C10 -58.50(17) . . . . ?
C1 N1 Si1 C10 80.45(18) . . . . ?
K1 N1 Si1 C10 -166.20(10) . . . . ?
C8 N1 Si1 K1 107.70(14) . . . . ?
C1 N1 Si1 K1 -113.35(16) . . . . ?
C8 N1 Si1 K1 119.56(12) . . . 4_756 ?
C1 N1 Si1 K1 -101.49(15) . . . 4_756 ?
K1 N1 Si1 K1 11.86(7) . . . 4_756 ?
K1 C9 Si1 N5 -1.21(11) 4_756 . . . ?
K1 C9 Si1 N1 -119.98(7) 4_756 . . . ?
K1 C9 Si1 C10 126.58(9) 4_756 . . . ?
K1 C9 Si1 K1 -60.78(5) 4_756 . . . ?
Si1 N5 Si2 C12 -3.7(2) . . . . ?
K1 N5 Si2 C12 -157.41(12) . . . . ?
K1 N5 Si2 C12 120.96(11) 4_756 . . . ?
Si1 N5 Si2 C11 121.59(18) . . . . ?
K1 N5 Si2 C11 -32.15(15) . . . . ?
K1 N5 Si2 C11 -113.78(10) 4_756 . . . ?
Si1 N5 Si2 K1 -124.63(19) . . . 4_756 ?
K1 N5 Si2 K1 81.63(9) . . . 4_756 ?
C102 N3 K1 N1 166.35(14) . . . . ?
C4 N3 K1 N1 48.67(15) . . . . ?
C5 N3 K1 N1 -79.07(14) . . . . ?
C102 N3 K1 N5 -157.87(15) . . . . ?
C4 N3 K1 N5 84.45(19) . . . . ?
C5 N3 K1 N5 -43.3(2) . . . . ?
C102 N3 K1 N4 -146.62(15) . . . . ?
C4 N3 K1 N4 95.70(15) . . . . ?
C5 N3 K1 N4 -32.04(13) . . . . ?
C102 N3 K1 N5 -4.93(15) . . . 4_756 ?
C4 N3 K1 N5 -122.61(14) . . . 4_756 ?
C5 N3 K1 N5 109.65(14) . . . 4_756 ?
C102 N3 K1 N2 114.01(15) . . . . ?
C4 N3 K1 N2 -3.68(13) . . . . ?
C5 N3 K1 N2 -131.42(15) . . . . ?
C102 N3 K1 C103 -122.34(15) . . . . ?
C4 N3 K1 C103 119.98(15) . . . . ?
C5 N3 K1 C103 -7.76(14) . . . . ?
C102 N3 K1 Si1 161.48(13) . . . . ?
C4 N3 K1 Si1 43.80(17) . . . . ?
C5 N3 K1 Si1 -83.94(14) . . . . ?
C4 N3 K1 C102 -117.7(2) . . . . ?
C5 N3 K1 C102 114.6(2) . . . . ?
C102 N3 K1 C9 46.66(15) . . . 4_756 ?
C4 N3 K1 C9 -71.02(15) . . . 4_756 ?
C5 N3 K1 C9 161.24(14) . . . 4_756 ?
C102 N3 K1 Si2 -31.68(14) . . . 4_756 ?
C4 N3 K1 Si2 -149.36(14) . . . 4_756 ?
C5 N3 K1 Si2 82.90(13) . . . 4_756 ?
C102 N3 K1 Si1 19.13(14) . . . 4_756 ?
C4 N3 K1 Si1 -98.55(14) . . . 4_756 ?
C5 N3 K1 Si1 133.71(13) . . . 4_756 ?
C8 N1 K1 N3 74.14(13) . . . . ?
C1 N1 K1 N3 -50.15(14) . . . . ?
Si1 N1 K1 N3 -173.56(6) . . . . ?
C8 N1 K1 N5 -89.21(13) . . . . ?
C1 N1 K1 N5 146.50(14) . . . . ?
Si1 N1 K1 N5 23.09(6) . . . . ?
C8 N1 K1 N4 28.19(12) . . . . ?
C1 N1 K1 N4 -96.10(13) . . . . ?
Si1 N1 K1 N4 140.49(8) . . . . ?
C8 N1 K1 N5 -120.04(13) . . . 4_756 ?
C1 N1 K1 N5 115.67(14) . . . 4_756 ?
Si1 N1 K1 N5 -7.74(12) . . . 4_756 ?
C8 N1 K1 N2 125.28(13) . . . . ?
C1 N1 K1 N2 0.99(12) . . . . ?
Si1 N1 K1 N2 -122.42(8) . . . . ?
C8 N1 K1 C103 3.20(13) . . . . ?
C1 N1 K1 C103 -121.09(14) . . . . ?
Si1 N1 K1 C103 115.50(8) . . . . ?
C8 N1 K1 Si1 -112.30(14) . . . . ?
C1 N1 K1 Si1 123.41(16) . . . . ?
C8 N1 K1 C102 81.42(14) . . . . ?
C1 N1 K1 C102 -42.87(16) . . . . ?
Si1 N1 K1 C102 -166.28(7) . . . . ?
C8 N1 K1 C9 174.86(12) . . . 4_756 ?
C1 N1 K1 C9 50.57(14) . . . 4_756 ?
Si1 N1 K1 C9 -72.83(8) . . . 4_756 ?
C8 N1 K1 Si2 -65.78(15) . . . 4_756 ?
C1 N1 K1 Si2 169.93(10) . . . 4_756 ?
Si1 N1 K1 Si2 46.52(12) . . . 4_756 ?
C8 N1 K1 Si1 -157.28(10) . . . 4_756 ?
C1 N1 K1 Si1 78.43(14) . . . 4_756 ?
Si1 N1 K1 Si1 -44.98(9) . . . 4_756 ?
Si1 N5 K1 N3 -67.35(15) . . . . ?
Si2 N5 K1 N3 95.79(16) . . . . ?
K1 N5 K1 N3 -177.02(11) 4_756 . . . ?
Si1 N5 K1 N1 -24.90(6) . . . . ?
Si2 N5 K1 N1 138.24(13) . . . . ?
K1 N5 K1 N1 -134.58(6) 4_756 . . . ?
Si1 N5 K1 N4 -77.18(7) . . . . ?
Si2 N5 K1 N4 85.96(11) . . . . ?
K1 N5 K1 N4 173.15(4) 4_756 . . . ?
Si1 N5 K1 N5 137.85(6) . . . 4_756 ?
Si2 N5 K1 N5 -59.01(11) . . . 4_756 ?
K1 N5 K1 N5 28.17(6) 4_756 . . 4_756 ?
Si1 N5 K1 N2 9.17(9) . . . . ?
Si2 N5 K1 N2 172.30(10) . . . . ?
K1 N5 K1 N2 -100.51(5) 4_756 . . . ?
Si1 N5 K1 C103 -101.76(8) . . . . ?
Si2 N5 K1 C103 61.38(12) . . . . ?
K1 N5 K1 C103 148.57(6) 4_756 . . . ?
Si2 N5 K1 Si1 163.14(17) . . . . ?
K1 N5 K1 Si1 -109.68(8) 4_756 . . . ?
Si1 N5 K1 C102 -151.8(3) . . . . ?
Si2 N5 K1 C102 11.3(4) . . . . ?
K1 N5 K1 C102 98.5(4) 4_756 . . . ?
Si1 N5 K1 C9 86.60(8) . . . 4_756 ?
Si2 N5 K1 C9 -110.26(12) . . . 4_756 ?
K1 N5 K1 C9 -23.08(6) 4_756 . . 4_756 ?
Si1 N5 K1 Si2 166.07(6) . . . 4_756 ?
Si2 N5 K1 Si2 -30.80(11) . . . 4_756 ?
K1 N5 K1 Si2 56.39(4) 4_756 . . 4_756 ?
Si1 N5 K1 Si1 115.62(6) . . . 4_756 ?
Si2 N5 K1 Si1 -81.24(11) . . . 4_756 ?
K1 N5 K1 Si1 5.95(4) 4_756 . . 4_756 ?
C103 N4 K1 N3 118.33(14) . . . . ?
C7 N4 K1 N3 -129.80(15) . . . . ?
C6 N4 K1 N3 6.05(14) . . . . ?
C103 N4 K1 N1 -114.97(14) . . . . ?
C7 N4 K1 N1 -3.10(13) . . . . ?
C6 N4 K1 N1 132.75(16) . . . . ?
C103 N4 K1 N5 -66.30(14) . . . . ?
C7 N4 K1 N5 45.57(14) . . . . ?
C6 N4 K1 N5 -178.59(15) . . . . ?
C103 N4 K1 N5 33.50(17) . . . 4_756 ?
C7 N4 K1 N5 145.37(13) . . . 4_756 ?
C6 N4 K1 N5 -78.79(17) . . . 4_756 ?
C103 N4 K1 N2 -179.60(14) . . . . ?
C7 N4 K1 N2 -67.73(14) . . . . ?
C6 N4 K1 N2 68.12(15) . . . . ?
C7 N4 K1 C103 111.9(2) . . . . ?
C6 N4 K1 C103 -112.3(2) . . . . ?
C103 N4 K1 Si1 -95.19(13) . . . . ?
C7 N4 K1 Si1 16.68(14) . . . . ?
C6 N4 K1 Si1 152.53(15) . . . . ?
C103 N4 K1 C102 104.70(14) . . . . ?
C7 N4 K1 C102 -143.43(15) . . . . ?
C6 N4 K1 C102 -7.58(15) . . . . ?
C103 N4 K1 C9 146.19(16) . . . 4_756 ?
C7 N4 K1 C9 -101.94(18) . . . 4_756 ?
C6 N4 K1 C9 33.9(2) . . . 4_756 ?
C103 N4 K1 Si2 33.23(14) . . . 4_756 ?
C7 N4 K1 Si2 145.10(13) . . . 4_756 ?
C6 N4 K1 Si2 -79.06(15) . . . 4_756 ?
C103 N4 K1 Si1 75.54(18) . . . 4_756 ?
C7 N4 K1 Si1 -172.59(11) . . . 4_756 ?
C6 N4 K1 Si1 -36.7(2) . . . 4_756 ?
C101 N2 K1 N3 -145.44(17) . . . . ?
C2 N2 K1 N3 93.09(13) . . . . ?
C3 N2 K1 N3 -22.18(13) . . . . ?
C101 N2 K1 N1 92.68(16) . . . . ?
C2 N2 K1 N1 -28.80(12) . . . . ?
C3 N2 K1 N1 -144.07(14) . . . . ?
C101 N2 K1 N5 61.32(17) . . . . ?
C2 N2 K1 N5 -60.16(13) . . . . ?
C3 N2 K1 N5 -175.43(13) . . . . ?
C101 N2 K1 N4 154.84(16) . . . . ?
C2 N2 K1 N4 33.37(12) . . . . ?
C3 N2 K1 N4 -81.90(13) . . . . ?
C101 N2 K1 N5 -47.80(17) . . . 4_756 ?
C2 N2 K1 N5 -169.28(11) . . . 4_756 ?
C3 N2 K1 N5 75.46(14) . . . 4_756 ?
C101 N2 K1 C103 154.65(16) . . . . ?
C2 N2 K1 C103 33.17(14) . . . . ?
C3 N2 K1 C103 -82.10(14) . . . . ?
C101 N2 K1 Si1 65.87(15) . . . . ?
C2 N2 K1 Si1 -55.61(12) . . . . ?
C3 N2 K1 Si1 -170.88(13) . . . . ?
C101 N2 K1 C102 -121.79(17) . . . . ?
C2 N2 K1 C102 116.73(13) . . . . ?
C3 N2 K1 C102 1.47(13) . . . . ?
C101 N2 K1 C9 -42.10(16) . . . 4_756 ?
C2 N2 K1 C9 -163.58(14) . . . 4_756 ?
C3 N2 K1 C9 81.15(14) . . . 4_756 ?
C101 N2 K1 Si2 -78.68(17) . . . 4_756 ?
C2 N2 K1 Si2 159.84(10) . . . 4_756 ?
C3 N2 K1 Si2 44.57(16) . . . 4_756 ?
C101 N2 K1 Si1 -45.40(16) . . . 4_756 ?
C2 N2 K1 Si1 -166.88(11) . . . 4_756 ?
C3 N2 K1 Si1 77.85(13) . . . 4_756 ?
N4 C103 K1 N3 -52.39(13) . . . . ?
N4 C103 K1 N1 55.98(13) . . . . ?
N4 C103 K1 N5 113.67(13) . . . . ?
N4 C103 K1 N5 -158.13(11) . . . 4_756 ?
N4 C103 K1 N2 0.43(15) . . . . ?
N4 C103 K1 Si1 84.66(13) . . . . ?
N4 C103 K1 C102 -73.40(13) . . . . ?
N4 C103 K1 C9 -96.3(3) . . . 4_756 ?
N4 C103 K1 Si2 -150.41(12) . . . 4_756 ?
N4 C103 K1 Si1 -145.79(10) . . . 4_756 ?
N5 Si1 K1 N3 147.13(9) . . . . ?
N1 Si1 K1 N3 8.94(9) . . . . ?
C9 Si1 K1 N3 -99.22(10) . . . . ?
C10 Si1 K1 N3 57.0(3) . . . . ?
K1 Si1 K1 N3 -160.11(6) 4_756 . . . ?
N5 Si1 K1 N1 138.19(10) . . . . ?
C9 Si1 K1 N1 -108.16(11) . . . . ?
C10 Si1 K1 N1 48.1(3) . . . . ?
K1 Si1 K1 N1 -169.05(7) 4_756 . . . ?
N1 Si1 K1 N5 -138.19(10) . . . . ?
C9 Si1 K1 N5 113.65(11) . . . . ?
C10 Si1 K1 N5 -90.1(3) . . . . ?
K1 Si1 K1 N5 52.76(7) 4_756 . . . ?
N5 Si1 K1 N4 103.82(8) . . . . ?
N1 Si1 K1 N4 -34.37(7) . . . . ?
C9 Si1 K1 N4 -142.53(9) . . . . ?
C10 Si1 K1 N4 13.7(3) . . . . ?
K1 Si1 K1 N4 156.58(4) 4_756 . . . ?
N5 Si1 K1 N5 -46.66(7) . . . 4_756 ?
N1 Si1 K1 N5 175.15(8) . . . 4_756 ?
C9 Si1 K1 N5 66.99(10) . . . 4_756 ?
C10 Si1 K1 N5 -136.8(3) . . . 4_756 ?
K1 Si1 K1 N5 6.10(4) 4_756 . . 4_756 ?
N5 Si1 K1 N2 -171.56(8) . . . . ?
N1 Si1 K1 N2 50.25(7) . . . . ?
C9 Si1 K1 N2 -57.91(9) . . . . ?
C10 Si1 K1 N2 98.3(3) . . . . ?
K1 Si1 K1 N2 -118.80(4) 4_756 . . . ?
N5 Si1 K1 C103 77.05(9) . . . . ?
N1 Si1 K1 C103 -61.13(8) . . . . ?
C9 Si1 K1 C103 -169.29(10) . . . . ?
C10 Si1 K1 C103 -13.1(3) . . . . ?
K1 Si1 K1 C103 129.81(5) 4_756 . . . ?
N5 Si1 K1 C102 168.28(15) . . . . ?
N1 Si1 K1 C102 30.09(15) . . . . ?
C9 Si1 K1 C102 -78.07(16) . . . . ?
C10 Si1 K1 C102 78.2(3) . . . . ?
K1 Si1 K1 C102 -138.96(14) 4_756 . . . ?
N5 Si1 K1 C9 -102.68(8) . . . 4_756 ?
N1 Si1 K1 C9 119.13(8) . . . 4_756 ?
C9 Si1 K1 C9 10.97(11) . . . 4_756 ?
C10 Si1 K1 C9 167.2(3) . . . 4_756 ?
K1 Si1 K1 C9 -49.92(5) 4_756 . . 4_756 ?
N5 Si1 K1 Si2 -16.96(8) . . . 4_756 ?
N1 Si1 K1 Si2 -155.14(7) . . . 4_756 ?
C9 Si1 K1 Si2 96.70(9) . . . 4_756 ?
C10 Si1 K1 Si2 -107.1(3) . . . 4_756 ?
K1 Si1 K1 Si2 35.80(2) 4_756 . . 4_756 ?
N5 Si1 K1 Si1 -72.67(8) . . . 4_756 ?
N1 Si1 K1 Si1 149.14(7) . . . 4_756 ?
C9 Si1 K1 Si1 40.98(9) . . . 4_756 ?
C10 Si1 K1 Si1 -162.8(3) . . . 4_756 ?
K1 Si1 K1 Si1 -19.91(2) 4_756 . . 4_756 ?
N3 C102 K1 N1 -16.88(17) . . . . ?
N3 C102 K1 N5 104.6(4) . . . . ?
N3 C102 K1 N4 28.94(14) . . . . ?
N3 C102 K1 N5 175.37(14) . . . 4_756 ?
N3 C102 K1 N2 -57.40(13) . . . . ?
N3 C102 K1 C103 54.87(14) . . . . ?
N3 C102 K1 Si1 -36.6(2) . . . . ?
N3 C102 K1 C9 -131.46(15) . . . 4_756 ?
N3 C102 K1 Si2 147.79(14) . . . 4_756 ?
N3 C102 K1 Si1 -161.11(14) . . . 4_756 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.071

#==END

data_2
_database_code_depnum_ccdc_archive 'CCDC 808260'
#TrackingRef '- Sc TACD rev_cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H48 N6 Sc Si4'
_chemical_formula_sum            'C18 H48 N6 Sc Si4'

_chemical_formula_weight         505.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2520 0.3720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7601(9)
_cell_length_b                   9.3860(10)
_cell_length_c                   19.453(2)
_cell_angle_alpha                77.709(2)
_cell_angle_beta                 80.553(2)
_cell_angle_gamma                65.658(2)
_cell_volume                     1418.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7050
_cell_measurement_theta_min      1.1
_cell_measurement_theta_max      28.3

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      1.18
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             550
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_T_max  0.9345
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'INCOATEC microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'APEX Area Detector'

_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19685
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         28.33
_reflns_number_total             7050
_reflns_number_gt                4550
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7050
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_restrained_S_all      0.840
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C -0.0609(3) 0.6092(3) 0.33700(14) 0.0226(6) Uani 1 1 d . . .
H1A H 0.0476 0.6122 0.3433 0.027 Uiso 1 1 calc R . .
H1B H -0.1485 0.6729 0.3699 0.027 Uiso 1 1 calc R . .
C2 C -0.1049(3) 0.6796(3) 0.26184(14) 0.0222(6) Uani 1 1 d . . .
H2A H -0.2179 0.6853 0.2567 0.027 Uiso 1 1 calc R . .
H2B H -0.1082 0.7887 0.2510 0.027 Uiso 1 1 calc R . .
C2N C 0.1692(4) 0.6238(3) 0.19871(15) 0.0271(7) Uani 1 1 d . . .
H2N1 H 0.2472 0.5688 0.1616 0.041 Uiso 1 1 calc R . .
H2N2 H 0.2255 0.5913 0.2424 0.041 Uiso 1 1 calc R . .
H2N3 H 0.1339 0.7385 0.1839 0.041 Uiso 1 1 calc R . .
C3 C -0.0558(3) 0.6213(3) 0.14287(14) 0.0220(6) Uani 1 1 d . . .
H3A H 0.0276 0.5594 0.1082 0.026 Uiso 1 1 calc R . .
H3B H -0.0865 0.7352 0.1239 0.026 Uiso 1 1 calc R . .
C4 C -0.2118(3) 0.5833(3) 0.15300(14) 0.0216(6) Uani 1 1 d . . .
H4A H -0.3099 0.6712 0.1709 0.026 Uiso 1 1 calc R . .
H4B H -0.2361 0.5705 0.1073 0.026 Uiso 1 1 calc R . .
C4N C -0.0872(4) 0.0296(3) 0.33258(15) 0.0263(7) Uani 1 1 d . . .
H4N1 H 0.0014 -0.0037 0.3644 0.039 Uiso 1 1 calc R . .
H4N2 H -0.0408 -0.0209 0.2904 0.039 Uiso 1 1 calc R . .
H4N3 H -0.1783 -0.0022 0.3567 0.039 Uiso 1 1 calc R . .
C5 C -0.3360(3) 0.4124(3) 0.22360(14) 0.0235(6) Uani 1 1 d . . .
H5A H -0.3922 0.4239 0.1813 0.028 Uiso 1 1 calc R . .
H5B H -0.4141 0.4906 0.2534 0.028 Uiso 1 1 calc R . .
C6 C -0.2903(3) 0.2466(3) 0.26450(14) 0.0231(6) Uani 1 1 d . . .
H6A H -0.3912 0.2381 0.2934 0.028 Uiso 1 1 calc R . .
H6B H -0.2525 0.1703 0.2310 0.028 Uiso 1 1 calc R . .
C7 C -0.2180(3) 0.2758(3) 0.37721(14) 0.0227(6) Uani 1 1 d . . .
H7A H -0.1505 0.2022 0.4158 0.027 Uiso 1 1 calc R . .
H7B H -0.3353 0.2844 0.3898 0.027 Uiso 1 1 calc R . .
C8 C -0.2152(3) 0.4372(3) 0.37389(14) 0.0226(6) Uani 1 1 d . . .
H8A H -0.2938 0.5143 0.3395 0.027 Uiso 1 1 calc R . .
H8B H -0.2569 0.4706 0.4207 0.027 Uiso 1 1 calc R . .
C014 C 0.5792(4) 0.0350(3) 0.14340(15) 0.0294(7) Uani 1 1 d . . .
H01A H 0.5831 -0.0335 0.1893 0.044 Uiso 1 1 calc R . .
H01B H 0.6782 0.0621 0.1343 0.044 Uiso 1 1 calc R . .
H01C H 0.5785 -0.0208 0.1063 0.044 Uiso 1 1 calc R . .
C015 C -0.0218(4) 0.2627(4) 0.04844(16) 0.0412(9) Uani 1 1 d . . .
H01D H -0.1251 0.3337 0.0715 0.062 Uiso 1 1 calc R . .
H01E H -0.0502 0.2046 0.0197 0.062 Uiso 1 1 calc R . .
H01F H 0.0372 0.3252 0.0182 0.062 Uiso 1 1 calc R . .
C016 C 0.2828(4) 0.3817(3) 0.40385(15) 0.0286(7) Uani 1 1 d . . .
H01G H 0.3791 0.2999 0.4278 0.043 Uiso 1 1 calc R . .
H01H H 0.2267 0.4681 0.4315 0.043 Uiso 1 1 calc R . .
H01I H 0.3219 0.4230 0.3568 0.043 Uiso 1 1 calc R . .
C019 C 0.2817(4) -0.0437(3) 0.07203(16) 0.0373(8) Uani 1 1 d . . .
H01J H 0.3510 -0.0001 0.0365 0.056 Uiso 1 1 calc R . .
H01K H 0.2274 -0.0917 0.0491 0.056 Uiso 1 1 calc R . .
H01L H 0.3529 -0.1244 0.1072 0.056 Uiso 1 1 calc R . .
C020 C 0.4022(4) 0.3449(3) 0.05599(15) 0.0320(7) Uani 1 1 d . . .
H02A H 0.4034 0.2901 0.0182 0.048 Uiso 1 1 calc R . .
H02B H 0.5066 0.3625 0.0508 0.048 Uiso 1 1 calc R . .
H02C H 0.3059 0.4471 0.0531 0.048 Uiso 1 1 calc R . .
C022 C 0.3482(4) -0.1573(3) 0.29725(15) 0.0298(7) Uani 1 1 d . . .
H02D H 0.2622 -0.1945 0.3232 0.045 Uiso 1 1 calc R . .
H02E H 0.4566 -0.2476 0.2948 0.045 Uiso 1 1 calc R . .
H02F H 0.3162 -0.1068 0.2493 0.045 Uiso 1 1 calc R . .
C023 C 0.0694(4) 0.2218(4) 0.48946(14) 0.0335(8) Uani 1 1 d . . .
H02G H 0.0287 0.1385 0.4905 0.050 Uiso 1 1 calc R . .
H02H H -0.0199 0.3102 0.5098 0.050 Uiso 1 1 calc R . .
H02I H 0.1674 0.1793 0.5170 0.050 Uiso 1 1 calc R . .
C024 C 0.4065(5) -0.1138(4) 0.43673(16) 0.0477(10) Uani 1 1 d . . .
H02J H 0.4220 -0.0437 0.4634 0.072 Uiso 1 1 calc R . .
H02K H 0.5082 -0.2114 0.4365 0.072 Uiso 1 1 calc R . .
H02L H 0.3105 -0.1398 0.4590 0.072 Uiso 1 1 calc R . .
N1 N -0.0479(3) 0.4432(2) 0.35365(11) 0.0171(5) Uani 1 1 d . . .
N2 N 0.0202(3) 0.5826(2) 0.21111(11) 0.0188(5) Uani 1 1 d . . .
N3 N -0.1828(3) 0.4390(2) 0.20279(11) 0.0181(5) Uani 1 1 d . . .
N4 N -0.1539(3) 0.2045(2) 0.31163(11) 0.0187(5) Uani 1 1 d . . .
N5 N 0.1999(3) 0.1656(2) 0.33791(10) 0.0171(5) Uani 1 1 d . . .
N6 N 0.1969(3) 0.2022(2) 0.16463(11) 0.0163(5) Uani 1 1 d . . .
Si1 Si 0.13127(10) 0.29408(9) 0.39515(4) 0.01888(18) Uani 1 1 d . . .
Si2 Si 0.36627(10) -0.01116(9) 0.34367(4) 0.02002(18) Uani 1 1 d . . .
HI2 H 0.4685 0.0090 0.3216 0.024 Uiso 1 1 calc R . .
Si3 Si 0.38445(10) 0.22022(9) 0.14397(4) 0.02033(18) Uani 1 1 d . . .
Si4 Si 0.11626(10) 0.11975(9) 0.11686(4) 0.02186(19) Uani 1 1 d . . .
HI4 H 0.0456 0.0713 0.1511 0.026 Uiso 1 1 calc R . .
Sc1 Sc 0.04095(6) 0.31336(5) 0.24941(2) 0.01401(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0214(15) 0.0222(15) 0.0248(16) -0.0117(12) -0.0039(12) -0.0046(12)
C2 0.0228(16) 0.0128(14) 0.0293(16) -0.0053(12) -0.0069(13) -0.0027(12)
C2N 0.0295(17) 0.0227(16) 0.0334(17) -0.0043(13) -0.0048(14) -0.0140(14)
C3 0.0287(16) 0.0171(14) 0.0191(15) 0.0028(11) -0.0091(13) -0.0079(13)
C4 0.0249(16) 0.0179(14) 0.0209(15) 0.0001(11) -0.0106(12) -0.0057(12)
C4N 0.0301(17) 0.0225(16) 0.0284(17) 0.0018(13) -0.0063(14) -0.0138(14)
C5 0.0209(15) 0.0270(16) 0.0249(16) -0.0039(13) -0.0084(13) -0.0094(13)
C6 0.0197(15) 0.0293(16) 0.0252(16) -0.0046(13) -0.0049(12) -0.0132(13)
C7 0.0191(15) 0.0341(17) 0.0171(14) -0.0058(12) 0.0011(12) -0.0126(13)
C8 0.0170(15) 0.0280(16) 0.0208(15) -0.0080(12) -0.0018(12) -0.0047(12)
C014 0.0253(17) 0.0313(17) 0.0265(17) -0.0020(13) 0.0000(13) -0.0082(14)
C015 0.063(3) 0.039(2) 0.0289(18) -0.0047(15) -0.0227(18) -0.0210(18)
C016 0.0231(16) 0.0304(17) 0.0319(17) -0.0102(14) -0.0099(14) -0.0049(14)
C019 0.044(2) 0.041(2) 0.0363(19) -0.0218(16) 0.0024(16) -0.0203(17)
C020 0.0317(18) 0.0300(18) 0.0291(17) 0.0031(14) 0.0006(14) -0.0117(15)
C022 0.0299(18) 0.0182(15) 0.0375(19) -0.0049(13) -0.0096(15) -0.0029(13)
C023 0.0329(19) 0.044(2) 0.0167(15) -0.0073(14) -0.0036(13) -0.0061(16)
C024 0.055(2) 0.036(2) 0.0289(19) -0.0020(15) -0.0177(17) 0.0092(17)
N1 0.0185(12) 0.0156(12) 0.0175(12) -0.0038(9) -0.0049(10) -0.0051(10)
N2 0.0198(13) 0.0160(12) 0.0206(12) -0.0024(9) -0.0050(10) -0.0061(10)
N3 0.0185(12) 0.0154(12) 0.0200(12) 0.0004(9) -0.0061(10) -0.0063(10)
N4 0.0188(12) 0.0201(12) 0.0186(12) -0.0033(10) -0.0039(10) -0.0081(10)
N5 0.0189(12) 0.0182(12) 0.0123(11) -0.0028(9) -0.0027(9) -0.0045(10)
N6 0.0178(12) 0.0161(11) 0.0145(11) -0.0037(9) -0.0014(9) -0.0056(10)
Si1 0.0192(4) 0.0213(4) 0.0150(4) -0.0054(3) -0.0043(3) -0.0046(3)
Si2 0.0191(4) 0.0193(4) 0.0193(4) -0.0019(3) -0.0048(3) -0.0046(3)
Si3 0.0205(4) 0.0192(4) 0.0185(4) -0.0017(3) -0.0016(3) -0.0057(3)
Si4 0.0283(5) 0.0231(4) 0.0166(4) -0.0048(3) -0.0018(3) -0.0117(4)
Sc1 0.0157(3) 0.0133(3) 0.0134(3) -0.0022(2) -0.0038(2) -0.0050(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.482(3) . ?
C1 C2 1.512(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.486(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2N N2 1.478(3) . ?
C2N H2N1 0.9800 . ?
C2N H2N2 0.9800 . ?
C2N H2N3 0.9800 . ?
C3 N2 1.491(3) . ?
C3 C4 1.522(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.441(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4N N4 1.485(3) . ?
C4N H4N1 0.9800 . ?
C4N H4N2 0.9800 . ?
C4N H4N3 0.9800 . ?
C5 N3 1.444(3) . ?
C5 C6 1.509(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.497(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.486(3) . ?
C7 C8 1.513(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.476(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C014 Si3 1.868(3) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 Si4 1.861(3) . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C016 Si1 1.871(3) . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C019 Si4 1.881(3) . ?
C019 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C019 H01L 0.9800 . ?
C020 Si3 1.879(3) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C022 Si2 1.865(3) . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C023 Si1 1.888(3) . ?
C023 H02G 0.9800 . ?
C023 H02H 0.9800 . ?
C023 H02I 0.9800 . ?
C024 Si2 1.875(3) . ?
C024 H02J 0.9800 . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
N1 Si1 1.788(2) . ?
N1 Sc1 2.440(2) . ?
N2 Sc1 2.416(2) . ?
N3 Sc1 2.068(2) . ?
N4 Sc1 2.378(2) . ?
N5 Si1 1.676(2) . ?
N5 Si2 1.694(2) . ?
N5 Sc1 2.237(2) . ?
N6 Si3 1.695(2) . ?
N6 Si4 1.713(2) . ?
N6 Sc1 2.120(2) . ?
Si1 Sc1 3.0160(9) . ?
Si2 HI2 1.0000 . ?
Si3 Sc1 3.2549(10) . ?
Si4 HI4 1.0000 . ?

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
N1 C1 C2 110.5(2) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 111.0(2) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C2N H2N1 109.5 . . ?
N2 C2N H2N2 109.5 . . ?
H2N1 C2N H2N2 109.5 . . ?
N2 C2N H2N3 109.5 . . ?
H2N1 C2N H2N3 109.5 . . ?
H2N2 C2N H2N3 109.5 . . ?
N2 C3 C4 110.8(2) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 109.0(2) . . ?
N3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N4 C4N H4N1 109.5 . . ?
N4 C4N H4N2 109.5 . . ?
H4N1 C4N H4N2 109.5 . . ?
N4 C4N H4N3 109.5 . . ?
H4N1 C4N H4N3 109.5 . . ?
H4N2 C4N H4N3 109.5 . . ?
N3 C5 C6 107.8(2) . . ?
N3 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
N3 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.5 . . ?
N4 C6 C5 111.8(2) . . ?
N4 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C8 116.0(2) . . ?
N4 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
N4 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N1 C8 C7 114.3(2) . . ?
N1 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
Si3 C014 H01A 109.5 . . ?
Si3 C014 H01B 109.5 . . ?
H01A C014 H01B 109.5 . . ?
Si3 C014 H01C 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
Si4 C015 H01D 109.5 . . ?
Si4 C015 H01E 109.5 . . ?
H01D C015 H01E 109.5 . . ?
Si4 C015 H01F 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
Si1 C016 H01G 109.5 . . ?
Si1 C016 H01H 109.5 . . ?
H01G C016 H01H 109.5 . . ?
Si1 C016 H01I 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
Si4 C019 H01J 109.5 . . ?
Si4 C019 H01K 109.5 . . ?
H01J C019 H01K 109.5 . . ?
Si4 C019 H01L 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
Si3 C020 H02A 109.5 . . ?
Si3 C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
Si3 C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
Si2 C022 H02D 109.5 . . ?
Si2 C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
Si2 C022 H02F 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
Si1 C023 H02G 109.5 . . ?
Si1 C023 H02H 109.5 . . ?
H02G C023 H02H 109.5 . . ?
Si1 C023 H02I 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
Si2 C024 H02J 109.5 . . ?
Si2 C024 H02K 109.5 . . ?
H02J C024 H02K 109.5 . . ?
Si2 C024 H02L 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C8 N1 C1 111.0(2) . . ?
C8 N1 Si1 119.86(17) . . ?
C1 N1 Si1 118.93(17) . . ?
C8 N1 Sc1 101.06(14) . . ?
C1 N1 Sc1 112.19(15) . . ?
Si1 N1 Sc1 89.63(9) . . ?
C2N N2 C2 108.9(2) . . ?
C2N N2 C3 108.7(2) . . ?
C2 N2 C3 108.8(2) . . ?
C2N N2 Sc1 122.27(16) . . ?
C2 N2 Sc1 106.93(15) . . ?
C3 N2 Sc1 100.50(14) . . ?
C4 N3 C5 111.1(2) . . ?
C4 N3 Sc1 122.48(16) . . ?
C5 N3 Sc1 125.61(16) . . ?
C4N N4 C7 107.6(2) . . ?
C4N N4 C6 106.46(19) . . ?
C7 N4 C6 112.3(2) . . ?
C4N N4 Sc1 116.45(16) . . ?
C7 N4 Sc1 106.61(15) . . ?
C6 N4 Sc1 107.52(15) . . ?
Si1 N5 Si2 127.43(13) . . ?
Si1 N5 Sc1 99.85(10) . . ?
Si2 N5 Sc1 131.96(11) . . ?
Si3 N6 Si4 124.95(13) . . ?
Si3 N6 Sc1 116.70(11) . . ?
Si4 N6 Sc1 117.99(11) . . ?
N5 Si1 N1 100.05(10) . . ?
N5 Si1 C016 114.52(12) . . ?
N1 Si1 C016 110.01(11) . . ?
N5 Si1 C023 117.88(12) . . ?
N1 Si1 C023 110.67(12) . . ?
C016 Si1 C023 103.75(13) . . ?
N5 Si1 Sc1 46.95(7) . . ?
N1 Si1 Sc1 54.01(7) . . ?
C016 Si1 Sc1 118.35(9) . . ?
C023 Si1 Sc1 137.82(10) . . ?
N5 Si2 C022 114.23(12) . . ?
N5 Si2 C024 113.61(13) . . ?
C022 Si2 C024 105.74(14) . . ?
N5 Si2 HI2 107.6 . . ?
C022 Si2 HI2 107.6 . . ?
C024 Si2 HI2 107.6 . . ?
N6 Si3 C014 118.03(12) . . ?
N6 Si3 C020 114.30(12) . . ?
C014 Si3 C020 104.64(13) . . ?
N6 Si3 Sc1 35.58(7) . . ?
C014 Si3 Sc1 132.23(9) . . ?
C020 Si3 Sc1 122.21(10) . . ?
N6 Si4 C015 114.86(12) . . ?
N6 Si4 C019 113.51(12) . . ?
C015 Si4 C019 107.32(15) . . ?
N6 Si4 HI4 106.9 . . ?
C015 Si4 HI4 106.9 . . ?
C019 Si4 HI4 106.9 . . ?
N3 Sc1 N6 100.39(8) . . ?
N3 Sc1 N5 154.91(8) . . ?
N6 Sc1 N5 99.17(8) . . ?
N3 Sc1 N4 73.40(8) . . ?
N6 Sc1 N4 116.88(8) . . ?
N5 Sc1 N4 83.80(8) . . ?
N3 Sc1 N2 72.85(8) . . ?
N6 Sc1 N2 101.20(8) . . ?
N5 Sc1 N2 118.28(7) . . ?
N4 Sc1 N2 132.60(8) . . ?
N3 Sc1 N1 95.72(8) . . ?
N6 Sc1 N1 160.33(8) . . ?
N5 Sc1 N1 69.04(7) . . ?
N4 Sc1 N1 78.50(7) . . ?
N2 Sc1 N1 72.83(7) . . ?
N3 Sc1 Si1 130.95(6) . . ?
N6 Sc1 Si1 128.65(6) . . ?
N5 Sc1 Si1 33.20(5) . . ?
N4 Sc1 Si1 83.93(5) . . ?
N2 Sc1 Si1 93.96(5) . . ?
N1 Sc1 Si1 36.36(5) . . ?
N3 Sc1 Si3 116.78(6) . . ?
N6 Sc1 Si3 27.72(6) . . ?
N5 Sc1 Si3 87.51(6) . . ?
N4 Sc1 Si3 140.63(6) . . ?
N2 Sc1 Si3 84.89(6) . . ?
N1 Sc1 Si3 133.03(5) . . ?
Si1 Sc1 Si3 108.41(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
N1 C1 C2 N2 -56.7(3) . . . . ?
N2 C3 C4 N3 -38.4(3) . . . . ?
N3 C5 C6 N4 38.8(3) . . . . ?
N4 C7 C8 N1 -56.6(3) . . . . ?
C7 C8 N1 C1 168.1(2) . . . . ?
C7 C8 N1 Si1 -47.0(3) . . . . ?
C7 C8 N1 Sc1 49.0(2) . . . . ?
C2 C1 N1 C8 -82.9(3) . . . . ?
C2 C1 N1 Si1 131.9(2) . . . . ?
C2 C1 N1 Sc1 29.3(3) . . . . ?
C1 C2 N2 C2N -80.9(3) . . . . ?
C1 C2 N2 C3 160.8(2) . . . . ?
C1 C2 N2 Sc1 53.1(2) . . . . ?
C4 C3 N2 C2N -179.1(2) . . . . ?
C4 C3 N2 C2 -60.7(3) . . . . ?
C4 C3 N2 Sc1 51.4(2) . . . . ?
C3 C4 N3 C5 170.0(2) . . . . ?
C3 C4 N3 Sc1 -0.2(3) . . . . ?
C6 C5 N3 C4 169.7(2) . . . . ?
C6 C5 N3 Sc1 -20.5(3) . . . . ?
C8 C7 N4 C4N 152.3(2) . . . . ?
C8 C7 N4 C6 -90.9(3) . . . . ?
C8 C7 N4 Sc1 26.7(3) . . . . ?
C5 C6 N4 C4N -164.3(2) . . . . ?
C5 C6 N4 C7 78.2(3) . . . . ?
C5 C6 N4 Sc1 -38.8(2) . . . . ?
Si2 N5 Si1 N1 -178.29(15) . . . . ?
Sc1 N5 Si1 N1 10.82(11) . . . . ?
Si2 N5 Si1 C016 64.14(19) . . . . ?
Sc1 N5 Si1 C016 -106.75(12) . . . . ?
Si2 N5 Si1 C023 -58.3(2) . . . . ?
Sc1 N5 Si1 C023 130.78(12) . . . . ?
Si2 N5 Si1 Sc1 170.9(2) . . . . ?
C8 N1 Si1 N5 92.80(19) . . . . ?
C1 N1 Si1 N5 -125.10(19) . . . . ?
Sc1 N1 Si1 N5 -9.76(10) . . . . ?
C8 N1 Si1 C016 -146.32(19) . . . . ?
C1 N1 Si1 C016 -4.2(2) . . . . ?
Sc1 N1 Si1 C016 111.11(11) . . . . ?
C8 N1 Si1 C023 -32.3(2) . . . . ?
C1 N1 Si1 C023 109.8(2) . . . . ?
Sc1 N1 Si1 C023 -134.82(11) . . . . ?
C8 N1 Si1 Sc1 102.57(19) . . . . ?
C1 N1 Si1 Sc1 -115.3(2) . . . . ?
Si1 N5 Si2 C022 153.21(16) . . . . ?
Sc1 N5 Si2 C022 -38.9(2) . . . . ?
Si1 N5 Si2 C024 31.8(2) . . . . ?
Sc1 N5 Si2 C024 -160.32(16) . . . . ?
Si4 N6 Si3 C014 -62.75(19) . . . . ?
Sc1 N6 Si3 C014 124.37(13) . . . . ?
Si4 N6 Si3 C020 60.92(19) . . . . ?
Sc1 N6 Si3 C020 -111.96(14) . . . . ?
Si4 N6 Si3 Sc1 172.9(2) . . . . ?
Si3 N6 Si4 C015 -92.02(19) . . . . ?
Sc1 N6 Si4 C015 80.78(17) . . . . ?
Si3 N6 Si4 C019 32.0(2) . . . . ?
Sc1 N6 Si4 C019 -155.20(13) . . . . ?
C4 N3 Sc1 N6 -76.4(2) . . . . ?
C5 N3 Sc1 N6 114.9(2) . . . . ?
C4 N3 Sc1 N5 142.9(2) . . . . ?
C5 N3 Sc1 N5 -25.8(3) . . . . ?
C4 N3 Sc1 N4 168.4(2) . . . . ?
C5 N3 Sc1 N4 -0.2(2) . . . . ?
C4 N3 Sc1 N2 22.22(19) . . . . ?
C5 N3 Sc1 N2 -146.5(2) . . . . ?
C4 N3 Sc1 N1 92.3(2) . . . . ?
C5 N3 Sc1 N1 -76.4(2) . . . . ?
C4 N3 Sc1 Si1 102.32(19) . . . . ?
C5 N3 Sc1 Si1 -66.4(2) . . . . ?
C4 N3 Sc1 Si3 -52.7(2) . . . . ?
C5 N3 Sc1 Si3 138.63(19) . . . . ?
Si3 N6 Sc1 N3 129.49(12) . . . . ?
Si4 N6 Sc1 N3 -43.90(13) . . . . ?
Si3 N6 Sc1 N5 -66.30(12) . . . . ?
Si4 N6 Sc1 N5 120.31(12) . . . . ?
Si3 N6 Sc1 N4 -153.96(10) . . . . ?
Si4 N6 Sc1 N4 32.65(15) . . . . ?
Si3 N6 Sc1 N2 55.11(13) . . . . ?
Si4 N6 Sc1 N2 -118.28(12) . . . . ?
Si3 N6 Sc1 N1 -15.0(3) . . . . ?
Si4 N6 Sc1 N1 171.63(16) . . . . ?
Si3 N6 Sc1 Si1 -49.27(14) . . . . ?
Si4 N6 Sc1 Si1 137.33(9) . . . . ?
Si4 N6 Sc1 Si3 -173.4(2) . . . . ?
Si1 N5 Sc1 N3 -63.8(2) . . . . ?
Si2 N5 Sc1 N3 125.92(19) . . . . ?
Si1 N5 Sc1 N6 155.32(10) . . . . ?
Si2 N5 Sc1 N6 -14.95(17) . . . . ?
Si1 N5 Sc1 N4 -88.37(10) . . . . ?
Si2 N5 Sc1 N4 101.36(16) . . . . ?
Si1 N5 Sc1 N2 47.25(13) . . . . ?
Si2 N5 Sc1 N2 -123.02(15) . . . . ?
Si1 N5 Sc1 N1 -8.34(9) . . . . ?
Si2 N5 Sc1 N1 -178.61(17) . . . . ?
Si2 N5 Sc1 Si1 -170.3(2) . . . . ?
Si1 N5 Sc1 Si3 130.08(9) . . . . ?
Si2 N5 Sc1 Si3 -40.18(15) . . . . ?
C4N N4 Sc1 N3 140.37(18) . . . . ?
C7 N4 Sc1 N3 -99.54(17) . . . . ?
C6 N4 Sc1 N3 21.09(16) . . . . ?
C4N N4 Sc1 N6 46.93(19) . . . . ?
C7 N4 Sc1 N6 167.03(15) . . . . ?
C6 N4 Sc1 N6 -72.34(17) . . . . ?
C4N N4 Sc1 N5 -50.23(17) . . . . ?
C7 N4 Sc1 N5 69.86(16) . . . . ?
C6 N4 Sc1 N5 -169.50(16) . . . . ?
C4N N4 Sc1 N2 -173.42(15) . . . . ?
C7 N4 Sc1 N2 -53.33(19) . . . . ?
C6 N4 Sc1 N2 67.30(18) . . . . ?
C4N N4 Sc1 N1 -120.04(18) . . . . ?
C7 N4 Sc1 N1 0.05(15) . . . . ?
C6 N4 Sc1 N1 120.69(16) . . . . ?
C4N N4 Sc1 Si1 -83.63(17) . . . . ?
C7 N4 Sc1 Si1 36.47(15) . . . . ?
C6 N4 Sc1 Si1 157.10(16) . . . . ?
C4N N4 Sc1 Si3 28.2(2) . . . . ?
C7 N4 Sc1 Si3 148.25(13) . . . . ?
C6 N4 Sc1 Si3 -91.12(17) . . . . ?
C2N N2 Sc1 N3 -158.3(2) . . . . ?
C2 N2 Sc1 N3 75.33(16) . . . . ?
C3 N2 Sc1 N3 -38.17(16) . . . . ?
C2N N2 Sc1 N6 -60.8(2) . . . . ?
C2 N2 Sc1 N6 172.87(15) . . . . ?
C3 N2 Sc1 N6 59.37(16) . . . . ?
C2N N2 Sc1 N5 46.2(2) . . . . ?
C2 N2 Sc1 N5 -80.21(17) . . . . ?
C3 N2 Sc1 N5 166.29(15) . . . . ?
C2N N2 Sc1 N4 155.31(18) . . . . ?
C2 N2 Sc1 N4 28.94(19) . . . . ?
C3 N2 Sc1 N4 -84.55(18) . . . . ?
C2N N2 Sc1 N1 99.9(2) . . . . ?
C2 N2 Sc1 N1 -26.47(15) . . . . ?
C3 N2 Sc1 N1 -139.97(17) . . . . ?
C2N N2 Sc1 Si1 69.92(19) . . . . ?
C2 N2 Sc1 Si1 -56.44(15) . . . . ?
C3 N2 Sc1 Si1 -169.94(15) . . . . ?
C2N N2 Sc1 Si3 -38.24(19) . . . . ?
C2 N2 Sc1 Si3 -164.60(15) . . . . ?
C3 N2 Sc1 Si3 81.90(15) . . . . ?
C8 N1 Sc1 N3 46.74(16) . . . . ?
C1 N1 Sc1 N3 -71.53(17) . . . . ?
Si1 N1 Sc1 N3 167.14(9) . . . . ?
C8 N1 Sc1 N6 -168.3(2) . . . . ?
C1 N1 Sc1 N6 73.4(3) . . . . ?
Si1 N1 Sc1 N6 -47.9(3) . . . . ?
C8 N1 Sc1 N5 -112.71(16) . . . . ?
C1 N1 Sc1 N5 129.02(18) . . . . ?
Si1 N1 Sc1 N5 7.70(8) . . . . ?
C8 N1 Sc1 N4 -25.00(15) . . . . ?
C1 N1 Sc1 N4 -143.28(17) . . . . ?
Si1 N1 Sc1 N4 95.40(9) . . . . ?
C8 N1 Sc1 N2 116.80(16) . . . . ?
C1 N1 Sc1 N2 -1.48(16) . . . . ?
Si1 N1 Sc1 N2 -122.80(10) . . . . ?
C8 N1 Sc1 Si1 -120.40(18) . . . . ?
C1 N1 Sc1 Si1 121.3(2) . . . . ?
C8 N1 Sc1 Si3 -177.79(12) . . . . ?
C1 N1 Sc1 Si3 63.94(18) . . . . ?
Si1 N1 Sc1 Si3 -57.38(10) . . . . ?
N5 Si1 Sc1 N3 149.75(13) . . . . ?
N1 Si1 Sc1 N3 -17.04(12) . . . . ?
C016 Si1 Sc1 N3 -112.13(13) . . . . ?
C023 Si1 Sc1 N3 64.22(17) . . . . ?
N5 Si1 Sc1 N6 -31.86(13) . . . . ?
N1 Si1 Sc1 N6 161.35(11) . . . . ?
C016 Si1 Sc1 N6 66.26(13) . . . . ?
C023 Si1 Sc1 N6 -117.39(16) . . . . ?
N1 Si1 Sc1 N5 -166.79(14) . . . . ?
C016 Si1 Sc1 N5 98.12(15) . . . . ?
C023 Si1 Sc1 N5 -85.53(18) . . . . ?
N5 Si1 Sc1 N4 87.95(11) . . . . ?
N1 Si1 Sc1 N4 -78.84(10) . . . . ?
C016 Si1 Sc1 N4 -173.92(12) . . . . ?
C023 Si1 Sc1 N4 2.42(15) . . . . ?
N5 Si1 Sc1 N2 -139.59(12) . . . . ?
N1 Si1 Sc1 N2 53.61(10) . . . . ?
C016 Si1 Sc1 N2 -41.47(12) . . . . ?
C023 Si1 Sc1 N2 134.88(15) . . . . ?
N5 Si1 Sc1 N1 166.79(14) . . . . ?
C016 Si1 Sc1 N1 -95.08(14) . . . . ?
C023 Si1 Sc1 N1 81.26(17) . . . . ?
N5 Si1 Sc1 Si3 -53.67(10) . . . . ?
N1 Si1 Sc1 Si3 139.53(9) . . . . ?
C016 Si1 Sc1 Si3 44.45(11) . . . . ?
C023 Si1 Sc1 Si3 -139.20(14) . . . . ?
N6 Si3 Sc1 N3 -58.24(14) . . . . ?
C014 Si3 Sc1 N3 -137.98(14) . . . . ?
C020 Si3 Sc1 N3 29.20(13) . . . . ?
C014 Si3 Sc1 N6 -79.74(17) . . . . ?
C020 Si3 Sc1 N6 87.44(16) . . . . ?
N6 Si3 Sc1 N5 115.20(13) . . . . ?
C014 Si3 Sc1 N5 35.47(14) . . . . ?
C020 Si3 Sc1 N5 -157.35(13) . . . . ?
N6 Si3 Sc1 N4 38.12(15) . . . . ?
C014 Si3 Sc1 N4 -41.62(16) . . . . ?
C020 Si3 Sc1 N4 125.56(14) . . . . ?
N6 Si3 Sc1 N2 -126.11(13) . . . . ?
C014 Si3 Sc1 N2 154.15(14) . . . . ?
C020 Si3 Sc1 N2 -38.67(12) . . . . ?
N6 Si3 Sc1 N1 173.17(14) . . . . ?
C014 Si3 Sc1 N1 93.43(15) . . . . ?
C020 Si3 Sc1 N1 -99.39(13) . . . . ?
N6 Si3 Sc1 Si1 141.41(12) . . . . ?
C014 Si3 Sc1 Si1 61.67(13) . . . . ?
C020 Si3 Sc1 Si1 -131.15(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.075

#==END

data_3
_database_code_depnum_ccdc_archive 'CCDC 808261'
#TrackingRef '- Sc TACD rev_cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H45 N6 Sc Si3'
_chemical_formula_sum            'C17 H45 N6 Sc Si3'

_chemical_formula_weight         462.82

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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   30.938(2)
_cell_length_b                   8.685(3)
_cell_length_c                   19.4606(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5229.0(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2686
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      ?26.4

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      1.18
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_T_max  0.9539
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;

PLAT215_ALERT_3_A Disordered C17
has ADP max/min Ratio ..... 5.80

Disorder, atom could be put isotropic

PLAT242_ALERT_2_A Check Low
Ueq as Compared to Neighbors for Si2

Due to rotation around the Silicon atom

PLAT242_ALERT_2_B Check Low
Ueq as Compared to Neighbors for N3

Due to high symmetry, position close
to C10

;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15718
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         26.42
_reflns_number_total             2686
_reflns_number_gt                2078
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_number_reflns         2686
_refine_ls_number_parameters     246
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.879
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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 0.2500 0.2500 0.06874(3) 0.0391(2) Uani 1 2 d S . .
Si1 Si 0.2500 0.2500 -0.07395(7) 0.0595(5) Uani 1 2 d S . .
Si2 Si 0.30141(16) -0.0433(7) -0.0302(4) 0.0323(8) Uani 0.50 1 d P A -1
HI2 H 0.2852 -0.1277 -0.0066 0.039 Uiso 0.50 1 calc PR A -1
N5 N 0.2707(8) 0.1048(19) -0.0156(13) 0.027(3) Uani 0.50 1 d PU A -1
Si3 Si 0.1942(3) 0.5168(9) -0.0379(5) 0.087(3) Uani 0.50 1 d P A -2
HI3 H 0.2030 0.5970 -0.0038 0.105 Uiso 0.50 1 calc PR A -2
N6 N 0.2246(8) 0.3584(19) -0.0181(14) 0.033(3) Uani 0.50 1 d PU A -2
N1 N 0.2905(3) 0.1340(15) 0.1463(7) 0.036(2) Uani 0.50 1 d P A -1
N2 N 0.2049(4) 0.0876(14) 0.1202(6) 0.042(2) Uani 0.50 1 d P A -1
N3 N 0.2242(4) 0.4015(15) 0.1594(6) 0.052(3) Uani 0.50 1 d P A -1
N4 N 0.3102(4) 0.4137(14) 0.0966(7) 0.051(3) Uani 0.50 1 d P A -1
C1 C 0.2710(3) 0.0043(12) 0.1807(5) 0.049(2) Uani 0.50 1 d P A -1
H1A H 0.2920 -0.0816 0.1828 0.059 Uiso 0.50 1 calc PR A -1
H1B H 0.2635 0.0336 0.2284 0.059 Uiso 0.50 1 calc PR A -1
C2 C 0.2337(5) -0.0445(15) 0.1465(9) 0.079(5) Uani 0.50 1 d P A -1
H2A H 0.2165 -0.1096 0.1781 0.094 Uiso 0.50 1 calc PR A -1
H2B H 0.2423 -0.1093 0.1070 0.094 Uiso 0.50 1 calc PR A -1
C3 C 0.1820(3) 0.1709(10) 0.1758(4) 0.065(2) Uani 0.50 1 d P A -1
H3A H 0.1727 0.0954 0.2110 0.078 Uiso 0.50 1 calc PR A -1
H3B H 0.1556 0.2189 0.1565 0.078 Uiso 0.50 1 calc PR A -1
C4 C 0.2084(3) 0.2930(8) 0.2101(4) 0.0528(17) Uani 0.50 1 d P A -1
H4A H 0.1906 0.3478 0.2445 0.063 Uiso 0.50 1 calc PR A -1
H4B H 0.2332 0.2451 0.2343 0.063 Uiso 0.50 1 calc PR A -1
C5 C 0.2691(7) 0.4872(12) 0.1882(5) 0.108(6) Uani 0.50 1 d P A -1
H5A H 0.2608 0.5750 0.2179 0.129 Uiso 0.50 1 calc PR A -1
H5B H 0.2855 0.4131 0.2167 0.129 Uiso 0.50 1 calc PR A -1
C6 C 0.2938(5) 0.5369(19) 0.1393(9) 0.102(6) Uani 0.50 1 d P A -1
H6A H 0.3185 0.5935 0.1597 0.123 Uiso 0.50 1 calc PR A -1
H6B H 0.2774 0.6099 0.1104 0.123 Uiso 0.50 1 calc PR A -1
C7 C 0.3454(2) 0.3196(8) 0.1286(5) 0.056(2) Uani 0.50 1 d P A -1
H7A H 0.3643 0.3886 0.1557 0.067 Uiso 0.50 1 calc PR A -1
H7B H 0.3631 0.2735 0.0916 0.067 Uiso 0.50 1 calc PR A -1
C8 C 0.3293(2) 0.1930(8) 0.1746(4) 0.055(2) Uani 0.50 1 d P A -1
H8A H 0.3512 0.1102 0.1779 0.066 Uiso 0.50 1 calc PR A -1
H8B H 0.3239 0.2336 0.2214 0.066 Uiso 0.50 1 calc PR A -1
C9 C 0.1747(4) 0.0155(18) 0.0730(6) 0.077(4) Uani 0.50 1 d P A -1
H9A H 0.1551 -0.0518 0.0987 0.115 Uiso 0.50 1 calc PR A -1
H9B H 0.1907 -0.0455 0.0392 0.115 Uiso 0.50 1 calc PR A -1
H9C H 0.1579 0.0952 0.0494 0.115 Uiso 0.50 1 calc PR A -1
C10 C 0.1901(5) 0.5125(11) 0.1446(5) 0.131(6) Uani 0.50 1 d P A -1
H10A H 0.1641 0.4578 0.1294 0.196 Uiso 0.50 1 calc PR A -1
H10B H 0.1997 0.5828 0.1083 0.196 Uiso 0.50 1 calc PR A -1
H10C H 0.1835 0.5715 0.1863 0.196 Uiso 0.50 1 calc PR A -1
C11 C 0.3309(3) 0.4818(12) 0.0328(6) 0.068(3) Uani 0.50 1 d P A -1
H11A H 0.3540 0.5529 0.0464 0.101 Uiso 0.50 1 calc PR A -1
H11B H 0.3091 0.5375 0.0062 0.101 Uiso 0.50 1 calc PR A -1
H11C H 0.3431 0.3989 0.0047 0.101 Uiso 0.50 1 calc PR A -1
C12 C 0.2865(9) 0.309(3) -0.1384(13) 0.080(7) Uani 0.50 1 d P A -1
H12A H 0.2726 0.3847 -0.1682 0.120 Uiso 0.50 1 calc PR A -1
H12B H 0.2952 0.2191 -0.1657 0.120 Uiso 0.50 1 calc PR A -1
H12C H 0.3121 0.3547 -0.1169 0.120 Uiso 0.50 1 calc PR A -1
C13 C 0.2054(8) 0.131(3) -0.1246(13) 0.079(6) Uani 0.50 1 d P A -2
H13A H 0.2195 0.0546 -0.1541 0.118 Uiso 0.50 1 calc PR A -2
H13B H 0.1882 0.2012 -0.1530 0.118 Uiso 0.50 1 calc PR A -2
H13C H 0.1865 0.0783 -0.0917 0.118 Uiso 0.50 1 calc PR A -2
C14 C 0.3533(4) -0.0488(17) 0.0139(6) 0.110(6) Uani 0.50 1 d P A -1
H14A H 0.3725 0.0294 -0.0057 0.164 Uiso 0.50 1 calc PR A -1
H14B H 0.3663 -0.1509 0.0082 0.164 Uiso 0.50 1 calc PR A -1
H14C H 0.3490 -0.0279 0.0629 0.164 Uiso 0.50 1 calc PR A -1
C15 C 0.2977(10) -0.098(4) -0.1170(13) 0.174(14) Uani 0.50 1 d P A -1
H15A H 0.2678 -0.1270 -0.1277 0.261 Uiso 0.50 1 calc PR A -1
H15B H 0.3167 -0.1868 -0.1253 0.261 Uiso 0.50 1 calc PR A -1
H15C H 0.3066 -0.0124 -0.1463 0.261 Uiso 0.50 1 calc PR A -1
C16 C 0.1384(4) 0.4953(15) -0.0268(6) 0.075(3) Uani 0.50 1 d P A -2
H16A H 0.1260 0.4475 -0.0679 0.112 Uiso 0.50 1 calc PR A -2
H16B H 0.1252 0.5966 -0.0195 0.112 Uiso 0.50 1 calc PR A -2
H16C H 0.1329 0.4298 0.0133 0.112 Uiso 0.50 1 calc PR A -2
C17 C 0.1959(7) 0.615(3) -0.1223(7) 0.080(6) Uani 0.50 1 d P A -2
H17A H 0.2258 0.6201 -0.1385 0.119 Uiso 0.50 1 calc PR A -2
H17B H 0.1842 0.7191 -0.1177 0.119 Uiso 0.50 1 calc PR A -2
H17C H 0.1785 0.5567 -0.1555 0.119 Uiso 0.50 1 calc PR A -2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.0661(6) 0.0273(4) 0.0238(4) 0.000 0.000 -0.0035(4)
Si1 0.0514(9) 0.1047(13) 0.0225(7) 0.000 0.000 0.0344(9)
Si2 0.0270(12) 0.0336(13) 0.0363(17) -0.0137(12) 0.0056(13) 0.0036(11)
N5 0.032(5) 0.024(6) 0.024(4) -0.006(5) 0.000(3) -0.006(4)
Si3 0.112(5) 0.089(5) 0.061(4) 0.028(3) 0.025(4) 0.038(3)
N6 0.034(6) 0.033(7) 0.032(5) 0.006(6) 0.006(4) 0.004(5)
N1 0.035(5) 0.038(5) 0.035(5) 0.004(4) 0.008(4) -0.001(4)
N2 0.044(6) 0.035(4) 0.048(6) -0.005(4) -0.001(4) 0.005(5)
N3 0.076(10) 0.046(8) 0.033(6) 0.005(5) 0.009(6) 0.008(6)
N4 0.043(8) 0.036(4) 0.074(10) 0.001(5) -0.015(5) -0.009(5)
C1 0.056(6) 0.049(5) 0.042(5) 0.018(4) 0.026(5) 0.027(5)
C2 0.087(10) 0.042(6) 0.107(11) 0.042(6) 0.062(10) 0.017(7)
C3 0.054(5) 0.077(6) 0.065(5) -0.001(5) 0.033(5) 0.003(5)
C4 0.067(5) 0.050(4) 0.042(4) 0.005(3) 0.013(4) 0.013(4)
C5 0.23(2) 0.045(6) 0.046(6) -0.023(5) -0.052(10) 0.012(9)
C6 0.135(14) 0.072(9) 0.100(12) 0.001(8) -0.072(12) -0.004(11)
C7 0.044(4) 0.050(5) 0.075(5) 0.009(4) -0.032(4) -0.013(4)
C8 0.067(5) 0.049(4) 0.050(4) 0.005(3) -0.030(4) 0.021(4)
C9 0.049(6) 0.134(11) 0.048(7) 0.023(8) -0.003(6) -0.037(6)
C10 0.232(15) 0.105(8) 0.055(6) 0.020(5) 0.055(7) 0.118(9)
C11 0.051(6) 0.057(6) 0.095(9) -0.002(6) -0.006(7) -0.009(4)
C12 0.101(14) 0.096(16) 0.044(8) 0.014(9) 0.023(9) 0.045(12)
C13 0.071(9) 0.108(18) 0.057(12) -0.026(9) -0.040(8) 0.025(11)
C14 0.092(10) 0.115(12) 0.122(11) -0.073(9) -0.061(9) 0.076(9)
C15 0.15(2) 0.15(2) 0.21(2) -0.110(18) -0.011(18) 0.078(18)
C16 0.047(5) 0.088(8) 0.089(9) 0.010(8) -0.005(7) 0.015(5)
C17 0.074(8) 0.127(15) 0.038(6) 0.061(7) 0.010(5) 0.042(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N6 2.09(3) 14 ?
Sc1 N6 2.09(3) . ?
Sc1 N1 2.207(14) . ?
Sc1 N1 2.207(14) 14 ?
Sc1 N5 2.17(2) . ?
Sc1 N5 2.17(2) 14 ?
Sc1 N2 2.223(13) 14 ?
Sc1 N2 2.223(13) . ?
Sc1 N3 2.340(13) 14 ?
Sc1 N3 2.340(13) . ?
Sc1 N4 2.405(11) . ?
Sc1 N4 2.405(11) 14 ?
Si1 N6 1.64(2) . ?
Si1 N6 1.64(2) 14 ?
Si1 C12 1.76(3) 14 ?
Si1 C12 1.76(3) . ?
Si1 N5 1.81(2) 14 ?
Si1 N5 1.81(2) . ?
Si1 C13 1.99(2) 14 ?
Si1 C13 1.99(2) . ?
Si2 N5 1.62(2) . ?
Si2 C15 1.76(2) . ?
Si2 C14 1.820(13) . ?
Si2 HI2 1.0000 . ?
Si3 C16 1.747(14) . ?
Si3 N6 1.71(2) . ?
Si3 C17 1.851(17) . ?
Si3 HI3 1.0000 . ?
N1 C8 1.416(14) . ?
N1 C1 1.443(12) . ?
N2 C9 1.451(14) . ?
N2 C3 1.482(15) . ?
N2 C2 1.542(16) . ?
N3 C4 1.449(15) . ?
N3 C10 1.459(17) . ?
N3 C5 1.67(2) . ?
N4 C6 1.447(19) . ?
N4 C7 1.496(13) . ?
N4 C11 1.516(13) . ?
C1 C2 1.40(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.497(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.29(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.503(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
N6 Sc1 N6 71.9(13) 14 . ?
N6 Sc1 N1 97.7(7) 14 . ?
N6 Sc1 N1 166.8(7) . . ?
N6 Sc1 N1 166.8(7) 14 14 ?
N6 Sc1 N1 97.7(7) . 14 ?
N1 Sc1 N1 93.6(6) . 14 ?
N6 Sc1 N5 9.3(9) 14 . ?
N6 Sc1 N5 76.11(19) . . ?
N1 Sc1 N5 94.9(7) . . ?
N1 Sc1 N5 162.2(6) 14 . ?
N6 Sc1 N5 76.11(19) 14 14 ?
N6 Sc1 N5 9.3(9) . 14 ?
N1 Sc1 N5 162.2(6) . 14 ?
N1 Sc1 N5 94.9(7) 14 14 ?
N5 Sc1 N5 81.5(12) . 14 ?
N6 Sc1 N2 114.5(6) 14 14 ?
N6 Sc1 N2 108.3(5) . 14 ?
N1 Sc1 N2 67.9(4) . 14 ?
N1 Sc1 N2 76.1(3) 14 14 ?
N5 Sc1 N2 121.7(6) . 14 ?
N5 Sc1 N2 99.1(6) 14 14 ?
N6 Sc1 N2 108.3(5) 14 . ?
N6 Sc1 N2 114.5(6) . . ?
N1 Sc1 N2 76.1(3) . . ?
N1 Sc1 N2 67.9(4) 14 . ?
N5 Sc1 N2 99.1(6) . . ?
N5 Sc1 N2 121.7(6) 14 . ?
N2 Sc1 N2 126.5(5) 14 . ?
N6 Sc1 N3 103.2(7) 14 14 ?
N6 Sc1 N3 172.6(5) . 14 ?
N1 Sc1 N3 15.0(3) . 14 ?
N1 Sc1 N3 86.2(2) 14 14 ?
N5 Sc1 N3 98.2(7) . 14 ?
N5 Sc1 N3 177.2(6) 14 14 ?
N2 Sc1 N3 78.7(4) 14 14 ?
N2 Sc1 N3 61.2(4) . 14 ?
N6 Sc1 N3 172.6(5) 14 . ?
N6 Sc1 N3 103.2(7) . . ?
N1 Sc1 N3 86.2(2) . . ?
N1 Sc1 N3 15.0(3) 14 . ?
N5 Sc1 N3 177.2(6) . . ?
N5 Sc1 N3 98.2(7) 14 . ?
N2 Sc1 N3 61.2(4) 14 . ?
N2 Sc1 N3 78.7(4) . . ?
N3 Sc1 N3 82.2(7) 14 . ?
N6 Sc1 N4 99.1(6) 14 . ?
N6 Sc1 N4 101.9(6) . . ?
N1 Sc1 N4 71.1(4) . . ?
N1 Sc1 N4 90.9(4) 14 . ?
N5 Sc1 N4 106.6(6) . . ?
N5 Sc1 N4 93.2(6) 14 . ?
N2 Sc1 N4 15.6(3) 14 . ?
N2 Sc1 N4 139.5(4) . . ?
N3 Sc1 N4 84.2(4) 14 . ?
N3 Sc1 N4 76.2(4) . . ?
N6 Sc1 N4 101.9(6) 14 14 ?
N6 Sc1 N4 99.1(6) . 14 ?
N1 Sc1 N4 90.9(4) . 14 ?
N1 Sc1 N4 71.1(4) 14 14 ?
N5 Sc1 N4 93.2(6) . 14 ?
N5 Sc1 N4 106.6(6) 14 14 ?
N2 Sc1 N4 139.5(4) 14 14 ?
N2 Sc1 N4 15.6(3) . 14 ?
N3 Sc1 N4 76.2(4) 14 14 ?
N3 Sc1 N4 84.2(4) . 14 ?
N4 Sc1 N4 154.0(6) . 14 ?
N6 Si1 N6 96.9(17) . 14 ?
N6 Si1 C12 109.3(13) . 14 ?
N6 Si1 C12 127.8(9) 14 14 ?
N6 Si1 C12 127.8(9) . . ?
N6 Si1 C12 109.3(13) 14 . ?
C12 Si1 C12 89.4(16) 14 . ?
N6 Si1 N5 10.2(12) . 14 ?
N6 Si1 N5 98.8(2) 14 14 ?
C12 Si1 N5 114.8(12) 14 14 ?
C12 Si1 N5 118.1(9) . 14 ?
N6 Si1 N5 98.8(2) . . ?
N6 Si1 N5 10.2(12) 14 . ?
C12 Si1 N5 118.1(9) 14 . ?
C12 Si1 N5 114.8(12) . . ?
N5 Si1 N5 102.5(15) 14 . ?
N6 Si1 C13 111.3(8) . 14 ?
N6 Si1 C13 107.2(12) 14 14 ?
C12 Si1 C13 104.1(5) 14 14 ?
C12 Si1 C13 18.4(10) . 14 ?
N5 Si1 C13 101.2(8) 14 14 ?
N5 Si1 C13 115.3(11) . 14 ?
N6 Si1 C13 107.2(12) . . ?
N6 Si1 C13 111.3(8) 14 . ?
C12 Si1 C13 18.4(10) 14 . ?
C12 Si1 C13 104.1(5) . . ?
N5 Si1 C13 115.3(11) 14 . ?
N5 Si1 C13 101.2(8) . . ?
C13 Si1 C13 120.5(14) 14 . ?
N6 Si1 Sc1 48.4(9) . . ?
N6 Si1 Sc1 48.4(9) 14 . ?
C12 Si1 Sc1 135.3(8) 14 . ?
C12 Si1 Sc1 135.3(8) . . ?
N5 Si1 Sc1 51.2(7) 14 . ?
N5 Si1 Sc1 51.2(7) . . ?
C13 Si1 Sc1 119.8(7) 14 . ?
C13 Si1 Sc1 119.8(7) . . ?
N5 Si2 C15 110.2(14) . . ?
N5 Si2 C14 117.1(10) . . ?
C15 Si2 C14 120.1(11) . . ?
N5 Si2 HI2 102.0 . . ?
C15 Si2 HI2 102.0 . . ?
C14 Si2 HI2 102.0 . . ?
Si2 N5 Si1 130.4(15) . . ?
Si2 N5 Sc1 140.0(15) . . ?
Si1 N5 Sc1 88.0(8) . . ?
C16 Si3 N6 115.5(10) . . ?
C16 Si3 C17 100.8(9) . . ?
N6 Si3 C17 123.6(13) . . ?
C16 Si3 HI3 105.1 . . ?
N6 Si3 HI3 105.1 . . ?
C17 Si3 HI3 105.1 . . ?
Si1 N6 Si3 125.2(16) . . ?
Si1 N6 Sc1 95.6(10) . . ?
Si3 N6 Sc1 138.7(14) . . ?
C8 N1 C1 117.2(11) . . ?
C8 N1 Sc1 125.6(7) . . ?
C1 N1 Sc1 115.8(8) . . ?
C9 N2 C3 111.4(11) . . ?
C9 N2 C2 105.2(12) . . ?
C3 N2 C2 113.4(10) . . ?
C9 N2 Sc1 113.2(9) . . ?
C3 N2 Sc1 108.6(7) . . ?
C2 N2 Sc1 105.0(7) . . ?
C4 N3 C10 108.6(10) . . ?
C4 N3 C5 109.9(9) . . ?
C10 N3 C5 111.9(11) . . ?
C4 N3 Sc1 105.2(7) . . ?
C10 N3 Sc1 118.1(8) . . ?
C5 N3 Sc1 102.7(8) . . ?
C6 N4 C7 114.8(11) . . ?
C6 N4 C11 109.2(11) . . ?
C7 N4 C11 104.3(9) . . ?
C6 N4 Sc1 107.2(9) . . ?
C7 N4 Sc1 109.5(7) . . ?
C11 N4 Sc1 111.9(7) . . ?
C2 C1 N1 111.2(9) . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 N2 114.2(11) . . ?
C1 C2 H2A 108.7 . . ?
N2 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
N2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C4 114.2(7) . . ?
N2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N3 C4 C3 110.0(7) . . ?
N3 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N3 113.1(10) . . ?
C6 C5 H5A 109.0 . . ?
N3 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
N3 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 N4 112.5(15) . . ?
C5 C6 H6A 109.1 . . ?
N4 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
N4 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 C8 114.0(7) . . ?
N4 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N4 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C7 108.2(7) . . ?
N1 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
N6 Sc1 Si1 N6 180.0 14 . . . ?
N1 Sc1 Si1 N6 -168.6(10) . . . . ?
N1 Sc1 Si1 N6 11.4(10) 14 . . . ?
N5 Sc1 Si1 N6 167.1(17) . . . . ?
N5 Sc1 Si1 N6 -12.9(17) 14 . . . ?
N2 Sc1 Si1 N6 -84.5(9) 14 . . . ?
N2 Sc1 Si1 N6 95.5(9) . . . . ?
N3 Sc1 Si1 N6 171.4(10) 14 . . . ?
N3 Sc1 Si1 N6 -8.6(10) . . . . ?
N4 Sc1 Si1 N6 -92.5(9) . . . . ?
N4 Sc1 Si1 N6 87.5(9) 14 . . . ?
N6 Sc1 Si1 N6 180.0 . . . 14 ?
N1 Sc1 Si1 N6 11.4(10) . . . 14 ?
N1 Sc1 Si1 N6 -168.6(10) 14 . . 14 ?
N5 Sc1 Si1 N6 -12.9(17) . . . 14 ?
N5 Sc1 Si1 N6 167.1(17) 14 . . 14 ?
N2 Sc1 Si1 N6 95.5(9) 14 . . 14 ?
N2 Sc1 Si1 N6 -84.5(9) . . . 14 ?
N3 Sc1 Si1 N6 -8.6(10) 14 . . 14 ?
N3 Sc1 Si1 N6 171.4(10) . . . 14 ?
N4 Sc1 Si1 N6 87.5(9) . . . 14 ?
N4 Sc1 Si1 N6 -92.5(9) 14 . . 14 ?
N6 Sc1 Si1 C12 105.6(15) 14 . . 14 ?
N6 Sc1 Si1 C12 -74.4(15) . . . 14 ?
N1 Sc1 Si1 C12 117.0(12) . . . 14 ?
N1 Sc1 Si1 C12 -63.0(12) 14 . . 14 ?
N5 Sc1 Si1 C12 92.7(14) . . . 14 ?
N5 Sc1 Si1 C12 -87.3(14) 14 . . 14 ?
N2 Sc1 Si1 C12 -159.0(12) 14 . . 14 ?
N2 Sc1 Si1 C12 21.0(12) . . . 14 ?
N3 Sc1 Si1 C12 97.0(12) 14 . . 14 ?
N3 Sc1 Si1 C12 -83.0(12) . . . 14 ?
N4 Sc1 Si1 C12 -166.9(12) . . . 14 ?
N4 Sc1 Si1 C12 13.1(12) 14 . . 14 ?
N6 Sc1 Si1 C12 -74.4(15) 14 . . . ?
N6 Sc1 Si1 C12 105.6(15) . . . . ?
N1 Sc1 Si1 C12 -63.0(12) . . . . ?
N1 Sc1 Si1 C12 117.0(12) 14 . . . ?
N5 Sc1 Si1 C12 -87.3(14) . . . . ?
N5 Sc1 Si1 C12 92.7(14) 14 . . . ?
N2 Sc1 Si1 C12 21.0(12) 14 . . . ?
N2 Sc1 Si1 C12 -159.0(12) . . . . ?
N3 Sc1 Si1 C12 -83.0(12) 14 . . . ?
N3 Sc1 Si1 C12 97.0(12) . . . . ?
N4 Sc1 Si1 C12 13.1(12) . . . . ?
N4 Sc1 Si1 C12 -166.9(12) 14 . . . ?
N6 Sc1 Si1 N5 -167.1(17) 14 . . 14 ?
N6 Sc1 Si1 N5 12.9(17) . . . 14 ?
N1 Sc1 Si1 N5 -155.7(9) . . . 14 ?
N1 Sc1 Si1 N5 24.3(9) 14 . . 14 ?
N5 Sc1 Si1 N5 180.0 . . . 14 ?
N2 Sc1 Si1 N5 -71.6(9) 14 . . 14 ?
N2 Sc1 Si1 N5 108.4(9) . . . 14 ?
N3 Sc1 Si1 N5 -175.7(10) 14 . . 14 ?
N3 Sc1 Si1 N5 4.3(10) . . . 14 ?
N4 Sc1 Si1 N5 -79.6(9) . . . 14 ?
N4 Sc1 Si1 N5 100.4(9) 14 . . 14 ?
N6 Sc1 Si1 N5 12.9(17) 14 . . . ?
N6 Sc1 Si1 N5 -167.1(17) . . . . ?
N1 Sc1 Si1 N5 24.3(9) . . . . ?
N1 Sc1 Si1 N5 -155.7(9) 14 . . . ?
N5 Sc1 Si1 N5 180.0 14 . . . ?
N2 Sc1 Si1 N5 108.4(9) 14 . . . ?
N2 Sc1 Si1 N5 -71.6(9) . . . . ?
N3 Sc1 Si1 N5 4.3(10) 14 . . . ?
N3 Sc1 Si1 N5 -175.7(10) . . . . ?
N4 Sc1 Si1 N5 100.4(9) . . . . ?
N4 Sc1 Si1 N5 -79.6(9) 14 . . . ?
N6 Sc1 Si1 C13 -87.0(12) 14 . . 14 ?
N6 Sc1 Si1 C13 93.0(12) . . . 14 ?
N1 Sc1 Si1 C13 -75.6(10) . . . 14 ?
N1 Sc1 Si1 C13 104.4(10) 14 . . 14 ?
N5 Sc1 Si1 C13 -99.9(12) . . . 14 ?
N5 Sc1 Si1 C13 80.1(12) 14 . . 14 ?
N2 Sc1 Si1 C13 8.5(10) 14 . . 14 ?
N2 Sc1 Si1 C13 -171.5(10) . . . 14 ?
N3 Sc1 Si1 C13 -95.6(10) 14 . . 14 ?
N3 Sc1 Si1 C13 84.4(10) . . . 14 ?
N4 Sc1 Si1 C13 0.5(9) . . . 14 ?
N4 Sc1 Si1 C13 -179.5(9) 14 . . 14 ?
N6 Sc1 Si1 C13 93.0(12) 14 . . . ?
N6 Sc1 Si1 C13 -87.0(12) . . . . ?
N1 Sc1 Si1 C13 104.4(10) . . . . ?
N1 Sc1 Si1 C13 -75.6(10) 14 . . . ?
N5 Sc1 Si1 C13 80.1(12) . . . . ?
N5 Sc1 Si1 C13 -99.9(12) 14 . . . ?
N2 Sc1 Si1 C13 -171.5(9) 14 . . . ?
N2 Sc1 Si1 C13 8.5(9) . . . . ?
N3 Sc1 Si1 C13 84.4(10) 14 . . . ?
N3 Sc1 Si1 C13 -95.6(10) . . . . ?
N4 Sc1 Si1 C13 -179.5(9) . . . . ?
N4 Sc1 Si1 C13 0.5(9) 14 . . . ?
C15 Si2 N5 Si1 -23(2) . . . . ?
C14 Si2 N5 Si1 119.1(15) . . . . ?
C15 Si2 N5 Sc1 176.5(18) . . . . ?
C14 Si2 N5 Sc1 -41(2) . . . . ?
N6 Si1 N5 Si2 -177.3(9) . . . . ?
N6 Si1 N5 Si2 -98(10) 14 . . . ?
C12 Si1 N5 Si2 65(2) 14 . . . ?
C12 Si1 N5 Si2 -38.3(18) . . . . ?
N5 Si1 N5 Si2 -168(2) 14 . . . ?
C13 Si1 N5 Si2 -58.6(17) 14 . . . ?
C13 Si1 N5 Si2 73.1(18) . . . . ?
Sc1 Si1 N5 Si2 -168(2) . . . . ?
N6 Si1 N5 Sc1 -9.7(13) . . . . ?
N6 Si1 N5 Sc1 70(9) 14 . . . ?
C12 Si1 N5 Sc1 -127.2(11) 14 . . . ?
C12 Si1 N5 Sc1 129.3(8) . . . . ?
N5 Si1 N5 Sc1 0.0 14 . . . ?
C13 Si1 N5 Sc1 108.9(8) 14 . . . ?
C13 Si1 N5 Sc1 -119.3(10) . . . . ?
N6 Sc1 N5 Si2 111(9) 14 . . . ?
N6 Sc1 N5 Si2 173.0(13) . . . . ?
N1 Sc1 N5 Si2 2.8(17) . . . . ?
N1 Sc1 N5 Si2 -115(3) 14 . . . ?
N5 Sc1 N5 Si2 165(2) 14 . . . ?
N2 Sc1 N5 Si2 69.8(17) 14 . . . ?
N2 Sc1 N5 Si2 -73.8(17) . . . . ?
N3 Sc1 N5 Si2 -11.9(17) 14 . . . ?
N3 Sc1 N5 Si2 -110(14) . . . . ?
N4 Sc1 N5 Si2 74.4(17) . . . . ?
N4 Sc1 N5 Si2 -88.4(17) 14 . . . ?
N6 Sc1 N5 Si1 -54(8) 14 . . . ?
N6 Sc1 N5 Si1 7.8(10) . . . . ?
N1 Sc1 N5 Si1 -162.5(6) . . . . ?
N1 Sc1 N5 Si1 79(2) 14 . . . ?
N5 Sc1 N5 Si1 0.0 14 . . . ?
N2 Sc1 N5 Si1 -95.4(9) 14 . . . ?
N2 Sc1 N5 Si1 120.9(6) . . . . ?
N3 Sc1 N5 Si1 -177.1(6) 14 . . . ?
N3 Sc1 N5 Si1 84(13) . . . . ?
N4 Sc1 N5 Si1 -90.8(8) . . . . ?
N4 Sc1 N5 Si1 106.3(7) 14 . . . ?
N6 Si1 N6 Si3 173.6(18) 14 . . . ?
C12 Si1 N6 Si3 -52.3(15) 14 . . . ?
C12 Si1 N6 Si3 53(2) . . . . ?
N5 Si1 N6 Si3 72(9) 14 . . . ?
N5 Si1 N6 Si3 -176.3(7) . . . . ?
C13 Si1 N6 Si3 62.1(18) 14 . . . ?
C13 Si1 N6 Si3 -71.6(14) . . . . ?
Sc1 Si1 N6 Si3 173.6(18) . . . . ?
N6 Si1 N6 Sc1 0.000(1) 14 . . . ?
C12 Si1 N6 Sc1 134.1(8) 14 . . . ?
C12 Si1 N6 Sc1 -121.0(13) . . . . ?
N5 Si1 N6 Sc1 -102(9) 14 . . . ?
N5 Si1 N6 Sc1 10.2(13) . . . . ?
C13 Si1 N6 Sc1 -111.5(11) 14 . . . ?
C13 Si1 N6 Sc1 114.8(8) . . . . ?
C16 Si3 N6 Si1 109.4(14) . . . . ?
C17 Si3 N6 Si1 -15(2) . . . . ?
C16 Si3 N6 Sc1 -80.3(17) . . . . ?
C17 Si3 N6 Sc1 155.3(16) . . . . ?
N6 Sc1 N6 Si1 0.000(2) 14 . . . ?
N1 Sc1 N6 Si1 39(3) . . . . ?
N1 Sc1 N6 Si1 -171.6(7) 14 . . . ?
N5 Sc1 N6 Si1 -8.6(11) . . . . ?
N5 Sc1 N6 Si1 116(9) 14 . . . ?
N2 Sc1 N6 Si1 110.6(7) 14 . . . ?
N2 Sc1 N6 Si1 -102.4(9) . . . . ?
N3 Sc1 N6 Si1 -50(6) 14 . . . ?
N3 Sc1 N6 Si1 174.2(6) . . . . ?
N4 Sc1 N6 Si1 95.8(7) . . . . ?
N4 Sc1 N6 Si1 -99.7(8) 14 . . . ?
N6 Sc1 N6 Si3 -172(2) 14 . . . ?
N1 Sc1 N6 Si3 -133(2) . . . . ?
N1 Sc1 N6 Si3 16.3(17) 14 . . . ?
N5 Sc1 N6 Si3 179.3(14) . . . . ?
N5 Sc1 N6 Si3 -56(7) 14 . . . ?
N2 Sc1 N6 Si3 -61.5(18) 14 . . . ?
N2 Sc1 N6 Si3 85.6(16) . . . . ?
N3 Sc1 N6 Si3 138(5) 14 . . . ?
N3 Sc1 N6 Si3 2.2(18) . . . . ?
N4 Sc1 N6 Si3 -76.3(18) . . . . ?
N4 Sc1 N6 Si3 88.3(17) 14 . . . ?
N6 Sc1 N1 C8 95.8(10) 14 . . . ?
N6 Sc1 N1 C8 58(3) . . . . ?
N1 Sc1 N1 C8 -90.9(11) 14 . . . ?
N5 Sc1 N1 C8 104.7(11) . . . . ?
N5 Sc1 N1 C8 27(3) 14 . . . ?
N2 Sc1 N1 C8 -17.6(9) 14 . . . ?
N2 Sc1 N1 C8 -157.1(11) . . . . ?
N3 Sc1 N1 C8 -152(3) 14 . . . ?
N3 Sc1 N1 C8 -77.9(9) . . . . ?
N4 Sc1 N1 C8 -1.2(9) . . . . ?
N4 Sc1 N1 C8 -162.0(10) 14 . . . ?
N6 Sc1 N1 C1 -97.9(10) 14 . . . ?
N6 Sc1 N1 C1 -135(2) . . . . ?
N1 Sc1 N1 C1 75.4(8) 14 . . . ?
N5 Sc1 N1 C1 -89.0(10) . . . . ?
N5 Sc1 N1 C1 -166.2(19) 14 . . . ?
N2 Sc1 N1 C1 148.8(10) 14 . . . ?
N2 Sc1 N1 C1 9.2(9) . . . . ?
N3 Sc1 N1 C1 14.8(18) 14 . . . ?
N3 Sc1 N1 C1 88.4(10) . . . . ?
N4 Sc1 N1 C1 165.1(10) . . . . ?
N4 Sc1 N1 C1 4.3(9) 14 . . . ?
N6 Sc1 N2 C9 -47.6(13) 14 . . . ?
N6 Sc1 N2 C9 30.3(13) . . . . ?
N1 Sc1 N2 C9 -141.3(11) . . . . ?
N1 Sc1 N2 C9 118.9(11) 14 . . . ?
N5 Sc1 N2 C9 -48.5(12) . . . . ?
N5 Sc1 N2 C9 37.1(13) 14 . . . ?
N2 Sc1 N2 C9 170.4(11) 14 . . . ?
N3 Sc1 N2 C9 -142.9(12) 14 . . . ?
N3 Sc1 N2 C9 129.8(11) . . . . ?
N4 Sc1 N2 C9 -177.7(9) . . . . ?
N4 Sc1 N2 C9 20.4(16) 14 . . . ?
N6 Sc1 N2 C3 -171.9(9) 14 . . . ?
N6 Sc1 N2 C3 -94.0(9) . . . . ?
N1 Sc1 N2 C3 94.4(7) . . . . ?
N1 Sc1 N2 C3 -5.4(6) 14 . . . ?
N5 Sc1 N2 C3 -172.7(9) . . . . ?
N5 Sc1 N2 C3 -87.2(9) 14 . . . ?
N2 Sc1 N2 C3 46.1(5) 14 . . . ?
N3 Sc1 N2 C3 92.8(7) 14 . . . ?
N3 Sc1 N2 C3 5.5(6) . . . . ?
N4 Sc1 N2 C3 58.1(10) . . . . ?
N4 Sc1 N2 C3 -104(2) 14 . . . ?
N6 Sc1 N2 C2 66.5(11) 14 . . . ?
N6 Sc1 N2 C2 144.5(11) . . . . ?
N1 Sc1 N2 C2 -27.1(9) . . . . ?
N1 Sc1 N2 C2 -127.0(10) 14 . . . ?
N5 Sc1 N2 C2 65.7(11) . . . . ?
N5 Sc1 N2 C2 151.2(11) 14 . . . ?
N2 Sc1 N2 C2 -75.5(9) 14 . . . ?
N3 Sc1 N2 C2 -28.8(9) 14 . . . ?
N3 Sc1 N2 C2 -116.0(9) . . . . ?
N4 Sc1 N2 C2 -63.5(13) . . . . ?
N4 Sc1 N2 C2 135(3) 14 . . . ?
N6 Sc1 N3 C4 -178(6) 14 . . . ?
N6 Sc1 N3 C4 134.4(9) . . . . ?
N1 Sc1 N3 C4 -54.9(6) . . . . ?
N1 Sc1 N3 C4 65(2) 14 . . . ?
N5 Sc1 N3 C4 58(14) . . . . ?
N5 Sc1 N3 C4 142.5(8) 14 . . . ?
N2 Sc1 N3 C4 -121.7(9) 14 . . . ?
N2 Sc1 N3 C4 21.7(7) . . . . ?
N3 Sc1 N3 C4 -40.4(5) 14 . . . ?
N4 Sc1 N3 C4 -126.3(8) . . . . ?
N4 Sc1 N3 C4 36.5(7) 14 . . . ?
N6 Sc1 N3 C10 61(6) 14 . . . ?
N6 Sc1 N3 C10 13.1(11) . . . . ?
N1 Sc1 N3 C10 -176.2(10) . . . . ?
N1 Sc1 N3 C10 -57(2) 14 . . . ?
N5 Sc1 N3 C10 -63(14) . . . . ?
N5 Sc1 N3 C10 21.1(11) 14 . . . ?
N2 Sc1 N3 C10 117.0(11) 14 . . . ?
N2 Sc1 N3 C10 -99.7(10) . . . . ?
N3 Sc1 N3 C10 -161.7(12) 14 . . . ?
N4 Sc1 N3 C10 112.4(10) . . . . ?
N4 Sc1 N3 C10 -84.9(10) 14 . . . ?
N6 Sc1 N3 C5 -63(6) 14 . . . ?
N6 Sc1 N3 C5 -110.5(8) . . . . ?
N1 Sc1 N3 C5 60.2(8) . . . . ?
N1 Sc1 N3 C5 180(3) 14 . . . ?
N5 Sc1 N3 C5 173(13) . . . . ?
N5 Sc1 N3 C5 -102.5(9) 14 . . . ?
N2 Sc1 N3 C5 -6.6(6) 14 . . . ?
N2 Sc1 N3 C5 136.7(8) . . . . ?
N3 Sc1 N3 C5 74.7(7) 14 . . . ?
N4 Sc1 N3 C5 -11.2(7) . . . . ?
N4 Sc1 N3 C5 151.5(8) 14 . . . ?
N6 Sc1 N4 C6 159.5(11) 14 . . . ?
N6 Sc1 N4 C6 86.3(12) . . . . ?
N1 Sc1 N4 C6 -105.4(10) . . . . ?
N1 Sc1 N4 C6 -11.8(10) 14 . . . ?
N5 Sc1 N4 C6 165.1(11) . . . . ?
N5 Sc1 N4 C6 83.1(11) 14 . . . ?
N2 Sc1 N4 C6 -29.6(18) 14 . . . ?
N2 Sc1 N4 C6 -67.9(14) . . . . ?
N3 Sc1 N4 C6 -98.0(10) 14 . . . ?
N3 Sc1 N4 C6 -14.6(10) . . . . ?
N4 Sc1 N4 C6 -56.9(9) 14 . . . ?
N6 Sc1 N4 C7 -75.4(10) 14 . . . ?
N6 Sc1 N4 C7 -148.6(10) . . . . ?
N1 Sc1 N4 C7 19.7(7) . . . . ?
N1 Sc1 N4 C7 113.2(8) 14 . . . ?
N5 Sc1 N4 C7 -69.8(10) . . . . ?
N5 Sc1 N4 C7 -151.8(10) 14 . . . ?
N2 Sc1 N4 C7 95(2) 14 . . . ?
N2 Sc1 N4 C7 57.2(11) . . . . ?
N3 Sc1 N4 C7 27.1(8) 14 . . . ?
N3 Sc1 N4 C7 110.5(8) . . . . ?
N4 Sc1 N4 C7 68.2(7) 14 . . . ?
N6 Sc1 N4 C11 39.8(10) 14 . . . ?
N6 Sc1 N4 C11 -33.5(11) . . . . ?
N1 Sc1 N4 C11 134.9(9) . . . . ?
N1 Sc1 N4 C11 -131.6(9) 14 . . . ?
N5 Sc1 N4 C11 45.4(11) . . . . ?
N5 Sc1 N4 C11 -36.7(10) 14 . . . ?
N2 Sc1 N4 C11 -149(3) 14 . . . ?
N2 Sc1 N4 C11 172.4(6) . . . . ?
N3 Sc1 N4 C11 142.3(9) 14 . . . ?
N3 Sc1 N4 C11 -134.4(9) . . . . ?
N4 Sc1 N4 C11 -176.7(8) 14 . . . ?
C8 N1 C1 C2 -178.5(10) . . . . ?
Sc1 N1 C1 C2 14.0(13) . . . . ?
N1 C1 C2 N2 -41.0(14) . . . . ?
C9 N2 C2 C1 166.5(11) . . . . ?
C3 N2 C2 C1 -71.6(13) . . . . ?
Sc1 N2 C2 C1 46.9(12) . . . . ?
C9 N2 C3 C4 -158.4(10) . . . . ?
C2 N2 C3 C4 83.2(12) . . . . ?
Sc1 N2 C3 C4 -33.1(9) . . . . ?
C10 N3 C4 C3 82.0(11) . . . . ?
C5 N3 C4 C3 -155.3(9) . . . . ?
Sc1 N3 C4 C3 -45.3(9) . . . . ?
N2 C3 C4 N3 55.8(12) . . . . ?
C4 N3 C5 C6 154.8(14) . . . . ?
C10 N3 C5 C6 -84.5(18) . . . . ?
Sc1 N3 C5 C6 43.2(16) . . . . ?
N3 C5 C6 N4 -63(2) . . . . ?
C7 N4 C6 C5 -74.9(18) . . . . ?
C11 N4 C6 C5 168.4(15) . . . . ?
Sc1 N4 C6 C5 46.9(18) . . . . ?
C6 N4 C7 C8 83.9(12) . . . . ?
C11 N4 C7 C8 -156.6(8) . . . . ?
Sc1 N4 C7 C8 -36.7(10) . . . . ?
C1 N1 C8 C7 176.4(9) . . . . ?
Sc1 N1 C8 C7 -17.4(12) . . . . ?
N4 C7 C8 N1 35.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.086

#==END

data_4
_database_code_depnum_ccdc_archive 'CCDC 808262'
#TrackingRef '- Sc TACD rev_cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H47 N4 Sc Si2, 0.5(C6 H6)'
_chemical_formula_sum            'C22 H50 N4 Sc Si2'
_chemical_formula_weight         471.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8036(6)
_cell_length_b                   29.4693(17)
_cell_length_c                   10.6418(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.6490(10)
_cell_angle_gamma                90.00
_cell_volume                     2816.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6329
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      29.60

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_process_details   'Platon Mulabs'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'INCOATEC microsource'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'APEX Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42047
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         30.81
_reflns_number_total             8308
_reflns_number_gt                6416
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8308
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 1.10815(17) 0.12990(5) 0.91257(16) 0.0300(4) Uani 1 1 d . . .
H1A H 1.2002 0.1135 0.9227 0.036 Uiso 1 1 calc R . .
H1B H 1.1087 0.1344 1.0049 0.036 Uiso 1 1 calc R . .
C2 C 1.10194(16) 0.17529(5) 0.84419(16) 0.0294(4) Uani 1 1 d . . .
H2A H 1.1657 0.1973 0.9128 0.035 Uiso 1 1 calc R . .
H2B H 1.1408 0.1720 0.7719 0.035 Uiso 1 1 calc R . .
C3 C 0.89304(17) 0.20248(5) 0.89181(15) 0.0282(3) Uani 1 1 d . . .
H3A H 0.9283 0.2330 0.9301 0.034 Uiso 1 1 calc R . .
H3B H 0.9367 0.1801 0.9667 0.034 Uiso 1 1 calc R . .
C4 C 0.72479(17) 0.20089(5) 0.84026(16) 0.0274(3) Uani 1 1 d . . .
H4A H 0.6956 0.2089 0.9164 0.033 Uiso 1 1 calc R . .
H4B H 0.6814 0.2239 0.7671 0.033 Uiso 1 1 calc R . .
C5 C 0.69568(17) 0.12235(5) 0.89855(15) 0.0250(3) Uani 1 1 d . . .
H5A H 0.6419 0.1309 0.9563 0.030 Uiso 1 1 calc R . .
H5B H 0.8037 0.1227 0.9569 0.030 Uiso 1 1 calc R . .
C6 C 0.64967(17) 0.07511(5) 0.84224(15) 0.0252(3) Uani 1 1 d . . .
H6A H 0.6882 0.0530 0.9186 0.030 Uiso 1 1 calc R . .
H6B H 0.5396 0.0731 0.8023 0.030 Uiso 1 1 calc R . .
C7 C 0.84194(16) 0.03402(5) 0.79470(15) 0.0238(3) Uani 1 1 d . . .
H7A H 0.8662 0.0215 0.7198 0.029 Uiso 1 1 calc R . .
H7B H 0.8228 0.0082 0.8450 0.029 Uiso 1 1 calc R . .
C8 C 0.97307(16) 0.06095(5) 0.89124(15) 0.0260(3) Uani 1 1 d . . .
H8A H 0.9624 0.0661 0.9788 0.031 Uiso 1 1 calc R . .
H8B H 1.0663 0.0438 0.9113 0.031 Uiso 1 1 calc R . .
C21 C 0.82148(15) 0.08574(5) 0.48553(14) 0.0187(3) Uani 1 1 d . . .
H21A H 0.8201 0.0533 0.5095 0.022 Uiso 1 1 calc R . .
H21B H 0.7307 0.0912 0.4014 0.022 Uiso 1 1 calc R . .
C22 C 1.15175(17) 0.06763(6) 0.57389(17) 0.0354(4) Uani 1 1 d . . .
H22A H 1.1765 0.0834 0.6613 0.053 Uiso 1 1 calc R . .
H22B H 1.2351 0.0703 0.5457 0.053 Uiso 1 1 calc R . .
H22C H 1.1329 0.0355 0.5848 0.053 Uiso 1 1 calc R . .
C23 C 0.95923(18) 0.06780(6) 0.27145(16) 0.0341(4) Uani 1 1 d . . .
H23A H 0.9405 0.0352 0.2729 0.051 Uiso 1 1 calc R . .
H23B H 1.0505 0.0726 0.2565 0.051 Uiso 1 1 calc R . .
H23C H 0.8752 0.0821 0.1971 0.051 Uiso 1 1 calc R . .
C24 C 1.02209(19) 0.15507(5) 0.42427(19) 0.0381(4) Uani 1 1 d . . .
H24A H 1.0546 0.1696 0.5144 0.057 Uiso 1 1 calc R . .
H24B H 0.9319 0.1701 0.3600 0.057 Uiso 1 1 calc R . .
H24C H 1.1011 0.1576 0.3903 0.057 Uiso 1 1 calc R . .
C31 C 0.66010(15) 0.18085(5) 0.49121(14) 0.0201(3) Uani 1 1 d . . .
H31A H 0.6278 0.2041 0.5407 0.024 Uiso 1 1 calc R . .
H31B H 0.7329 0.1960 0.4623 0.024 Uiso 1 1 calc R . .
C32 C 0.39584(16) 0.11468(5) 0.33259(16) 0.0277(3) Uani 1 1 d . . .
H32A H 0.4641 0.0890 0.3467 0.042 Uiso 1 1 calc R . .
H32B H 0.3105 0.1111 0.2445 0.042 Uiso 1 1 calc R . .
H32C H 0.3609 0.1155 0.4069 0.042 Uiso 1 1 calc R . .
C33 C 0.54592(18) 0.16585(6) 0.17895(15) 0.0324(4) Uani 1 1 d . . .
H33A H 0.5852 0.1952 0.1656 0.049 Uiso 1 1 calc R . .
H33B H 0.4569 0.1583 0.0970 0.049 Uiso 1 1 calc R . .
H33C H 0.6217 0.1423 0.1945 0.049 Uiso 1 1 calc R . .
C34 C 0.34863(18) 0.21445(6) 0.29323(18) 0.0383(4) Uani 1 1 d . . .
H34A H 0.3213 0.2178 0.3718 0.057 Uiso 1 1 calc R . .
H34B H 0.2605 0.2057 0.2120 0.057 Uiso 1 1 calc R . .
H34C H 0.3876 0.2433 0.2758 0.057 Uiso 1 1 calc R . .
C101 C 0.94585(18) 0.23477(5) 0.70755(16) 0.0293(3) Uani 1 1 d . . .
H10A H 0.8456 0.2479 0.6709 0.044 Uiso 1 1 calc R . .
H10B H 0.9754 0.2280 0.6319 0.044 Uiso 1 1 calc R . .
H10C H 1.0162 0.2565 0.7703 0.044 Uiso 1 1 calc R . .
C102 C 0.49917(16) 0.16061(5) 0.71142(17) 0.0295(4) Uani 1 1 d . . .
H10D H 0.4568 0.1319 0.6663 0.044 Uiso 1 1 calc R . .
H10E H 0.4775 0.1846 0.6423 0.044 Uiso 1 1 calc R . .
H10F H 0.4552 0.1686 0.7765 0.044 Uiso 1 1 calc R . .
C103 C 0.59009(16) 0.03480(5) 0.62845(15) 0.0253(3) Uani 1 1 d . . .
H10G H 0.6258 0.0259 0.5581 0.038 Uiso 1 1 calc R . .
H10H H 0.4986 0.0527 0.5861 0.038 Uiso 1 1 calc R . .
H10I H 0.5696 0.0075 0.6707 0.038 Uiso 1 1 calc R . .
N1 N 0.97964(13) 0.10404(4) 0.82856(12) 0.0208(3) Uani 1 1 d . . .
N2 N 0.94631(13) 0.19256(4) 0.78224(12) 0.0221(3) Uani 1 1 d . . .
N3 N 0.66230(13) 0.15576(4) 0.78572(12) 0.0210(3) Uani 1 1 d . . .
N4 N 0.70537(12) 0.06239(4) 0.73487(12) 0.0189(2) Uani 1 1 d . . .
Si1 Si 0.98131(4) 0.093680(13) 0.43993(4) 0.01855(9) Uani 1 1 d . . .
Si2 Si 0.49587(4) 0.169177(14) 0.33185(4) 0.02070(9) Uani 1 1 d . . .
Sc1 Sc 0.79745(3) 0.127410(8) 0.65778(2) 0.01428(7) Uani 1 1 d . . .
C1S C 0.41812(17) -0.01796(5) 0.87151(16) 0.0286(3) Uani 1 1 d . . .
H1S H 0.3621 -0.0303 0.7833 0.034 Uiso 1 1 calc R . .
C2S C 0.36542(17) 0.01880(6) 0.91732(16) 0.0301(4) Uani 1 1 d . . .
H2S H 0.2724 0.0319 0.8605 0.036 Uiso 1 1 calc R . .
C3S C 0.44627(17) 0.03696(5) 1.04513(16) 0.0286(3) Uani 1 1 d . . .
H3S H 0.4091 0.0625 1.0761 0.034 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0223(8) 0.0345(9) 0.0244(8) -0.0004(7) 0.0003(6) -0.0017(6)
C2 0.0205(7) 0.0343(9) 0.0266(8) -0.0026(7) 0.0022(6) -0.0072(6)
C3 0.0387(9) 0.0242(8) 0.0219(8) -0.0096(6) 0.0124(7) -0.0082(7)
C4 0.0389(9) 0.0214(7) 0.0274(8) -0.0067(6) 0.0190(7) 0.0017(7)
C5 0.0322(8) 0.0283(8) 0.0210(7) -0.0005(6) 0.0173(7) 0.0011(6)
C6 0.0304(8) 0.0265(8) 0.0257(8) 0.0024(6) 0.0187(7) -0.0019(6)
C7 0.0284(8) 0.0181(7) 0.0266(8) 0.0057(6) 0.0129(6) 0.0043(6)
C8 0.0247(8) 0.0279(8) 0.0237(8) 0.0061(6) 0.0078(6) 0.0072(6)
C21 0.0187(7) 0.0202(7) 0.0186(7) -0.0005(5) 0.0089(6) 0.0011(5)
C22 0.0217(8) 0.0468(11) 0.0351(9) 0.0082(8) 0.0087(7) 0.0041(7)
C23 0.0291(8) 0.0509(11) 0.0288(9) -0.0077(8) 0.0185(7) -0.0023(8)
C24 0.0432(10) 0.0276(9) 0.0567(12) 0.0038(8) 0.0338(9) -0.0023(7)
C31 0.0202(7) 0.0199(7) 0.0203(7) 0.0004(5) 0.0084(6) 0.0006(6)
C32 0.0208(7) 0.0331(9) 0.0261(8) 0.0008(7) 0.0062(6) -0.0028(6)
C33 0.0305(9) 0.0435(10) 0.0221(8) 0.0001(7) 0.0095(7) -0.0063(7)
C34 0.0270(9) 0.0352(10) 0.0468(11) 0.0077(8) 0.0087(8) 0.0092(7)
C101 0.0346(9) 0.0213(8) 0.0303(8) -0.0021(6) 0.0112(7) -0.0084(7)
C102 0.0253(8) 0.0320(9) 0.0358(9) -0.0006(7) 0.0172(7) 0.0055(7)
C103 0.0267(8) 0.0224(7) 0.0295(8) -0.0025(6) 0.0142(7) -0.0068(6)
N1 0.0184(6) 0.0229(6) 0.0183(6) 0.0011(5) 0.0045(5) -0.0010(5)
N2 0.0236(6) 0.0216(6) 0.0189(6) -0.0021(5) 0.0062(5) -0.0041(5)
N3 0.0239(6) 0.0204(6) 0.0217(6) -0.0016(5) 0.0123(5) 0.0011(5)
N4 0.0205(6) 0.0185(6) 0.0205(6) -0.0001(5) 0.0109(5) -0.0007(5)
Si1 0.01787(19) 0.0210(2) 0.0189(2) 0.00138(15) 0.00960(16) 0.00177(15)
Si2 0.01773(19) 0.0232(2) 0.0199(2) 0.00288(16) 0.00626(16) 0.00201(15)
Sc1 0.01479(12) 0.01472(13) 0.01402(13) -0.00093(9) 0.00650(10) -0.00064(9)
C1S 0.0283(8) 0.0360(9) 0.0228(8) -0.0016(7) 0.0114(7) -0.0105(7)
C2S 0.0236(8) 0.0389(9) 0.0287(9) 0.0090(7) 0.0115(7) 0.0015(7)
C3S 0.0341(9) 0.0246(8) 0.0338(9) 0.0013(7) 0.0206(7) 0.0006(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.4365(18) . ?
C1 C2 1.512(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.4881(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.4855(18) . ?
C3 C4 1.516(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.4820(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.4842(18) . ?
C5 C6 1.511(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.4983(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.4876(17) . ?
C7 C8 1.509(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.4476(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C21 Si1 1.8318(14) . ?
C21 Sc1 2.2956(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 Si1 1.8716(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si1 1.8792(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si1 1.8746(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 Si2 1.8429(14) . ?
C31 Sc1 2.3496(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 Si2 1.8833(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si2 1.8811(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si2 1.8860(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C101 N2 1.4752(18) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 N3 1.4795(18) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 N4 1.4811(17) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
N1 Sc1 2.0889(12) . ?
N2 Sc1 2.4535(12) . ?
N3 Sc1 2.3988(11) . ?
N4 Sc1 2.3987(11) . ?
C1S C2S 1.371(2) . ?
C1S C3S 1.386(2) 3_657 ?
C1S H1S 0.9500 . ?
C2S C3S 1.378(2) . ?
C2S H2S 0.9500 . ?
C3S C1S 1.386(2) 3_657 ?
C3S H3S 0.9500 . ?

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
N1 C1 C2 108.28(12) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 110.61(12) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 112.58(12) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 112.84(12) . . ?
N3 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 110.87(12) . . ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N4 C6 C5 113.01(11) . . ?
N4 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N4 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 C8 111.75(11) . . ?
N4 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N4 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C7 109.31(11) . . ?
N1 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
Si1 C21 Sc1 121.06(7) . . ?
Si1 C21 H21A 107.1 . . ?
Sc1 C21 H21A 107.1 . . ?
Si1 C21 H21B 107.1 . . ?
Sc1 C21 H21B 107.1 . . ?
H21A C21 H21B 106.8 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C31 Sc1 126.43(7) . . ?
Si2 C31 H31A 105.7 . . ?
Sc1 C31 H31A 105.7 . . ?
Si2 C31 H31B 105.7 . . ?
Sc1 C31 H31B 105.7 . . ?
H31A C31 H31B 106.2 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C101 H10A 109.5 . . ?
N2 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N2 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N3 C102 H10D 109.5 . . ?
N3 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N3 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N4 C103 H10G 109.5 . . ?
N4 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
N4 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C1 N1 C8 111.62(11) . . ?
C1 N1 Sc1 126.65(10) . . ?
C8 N1 Sc1 120.63(9) . . ?
C101 N2 C3 109.33(12) . . ?
C101 N2 C2 107.95(11) . . ?
C3 N2 C2 109.90(12) . . ?
C101 N2 Sc1 119.76(9) . . ?
C3 N2 Sc1 104.92(8) . . ?
C2 N2 Sc1 104.69(8) . . ?
C102 N3 C4 108.12(11) . . ?
C102 N3 C5 109.67(11) . . ?
C4 N3 C5 110.87(11) . . ?
C102 N3 Sc1 117.07(9) . . ?
C4 N3 Sc1 107.41(8) . . ?
C5 N3 Sc1 103.62(8) . . ?
C103 N4 C7 107.37(11) . . ?
C103 N4 C6 108.71(11) . . ?
C7 N4 C6 110.79(11) . . ?
C103 N4 Sc1 116.96(8) . . ?
C7 N4 Sc1 101.40(8) . . ?
C6 N4 Sc1 111.29(8) . . ?
C21 Si1 C22 110.06(7) . . ?
C21 Si1 C24 112.48(7) . . ?
C22 Si1 C24 107.85(8) . . ?
C21 Si1 C23 114.68(7) . . ?
C22 Si1 C23 106.63(8) . . ?
C24 Si1 C23 104.71(8) . . ?
C31 Si2 C33 111.78(7) . . ?
C31 Si2 C32 114.80(7) . . ?
C33 Si2 C32 106.03(7) . . ?
C31 Si2 C34 112.23(7) . . ?
C33 Si2 C34 106.91(8) . . ?
C32 Si2 C34 104.47(8) . . ?
N1 Sc1 C21 101.10(5) . . ?
N1 Sc1 C31 155.32(5) . . ?
C21 Sc1 C31 88.14(5) . . ?
N1 Sc1 N4 75.33(4) . . ?
C21 Sc1 N4 91.09(4) . . ?
C31 Sc1 N4 127.81(4) . . ?
N1 Sc1 N3 95.46(4) . . ?
C21 Sc1 N3 153.70(5) . . ?
C31 Sc1 N3 85.12(4) . . ?
N4 Sc1 N3 73.43(4) . . ?
N1 Sc1 N2 70.88(4) . . ?
C21 Sc1 N2 128.34(5) . . ?
C31 Sc1 N2 85.38(4) . . ?
N4 Sc1 N2 131.64(4) . . ?
N3 Sc1 N2 76.44(4) . . ?
C2S C1S C3S 119.54(15) . 3_657 ?
C2S C1S H1S 120.2 . . ?
C3S C1S H1S 120.2 3_657 . ?
C1S C2S C3S 120.53(15) . . ?
C1S C2S H2S 119.7 . . ?
C3S C2S H2S 119.7 . . ?
C2S C3S C1S 119.93(15) . 3_657 ?
C2S C3S H3S 120.0 . . ?
C1S C3S H3S 120.0 3_657 . ?

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
N1 C1 C2 N2 38.86(17) . . . . ?
N2 C3 C4 N3 60.98(16) . . . . ?
N3 C5 C6 N4 49.31(16) . . . . ?
N4 C7 C8 N1 -45.55(16) . . . . ?
C2 C1 N1 C8 -176.73(12) . . . . ?
C2 C1 N1 Sc1 -8.73(18) . . . . ?
C7 C8 N1 C1 -176.32(12) . . . . ?
C7 C8 N1 Sc1 14.86(16) . . . . ?
C4 C3 N2 C101 85.80(14) . . . . ?
C4 C3 N2 C2 -155.89(12) . . . . ?
C4 C3 N2 Sc1 -43.84(13) . . . . ?
C1 C2 N2 C101 -175.31(12) . . . . ?
C1 C2 N2 C3 65.53(15) . . . . ?
C1 C2 N2 Sc1 -46.67(13) . . . . ?
C3 C4 N3 C102 -167.70(12) . . . . ?
C3 C4 N3 C5 72.05(15) . . . . ?
C3 C4 N3 Sc1 -40.51(14) . . . . ?
C6 C5 N3 C102 68.00(15) . . . . ?
C6 C5 N3 C4 -172.68(12) . . . . ?
C6 C5 N3 Sc1 -57.73(12) . . . . ?
C8 C7 N4 C103 172.40(12) . . . . ?
C8 C7 N4 C6 -69.03(14) . . . . ?
C8 C7 N4 Sc1 49.19(12) . . . . ?
C5 C6 N4 C103 -143.22(13) . . . . ?
C5 C6 N4 C7 99.01(14) . . . . ?
C5 C6 N4 Sc1 -13.00(15) . . . . ?
Sc1 C21 Si1 C22 74.17(10) . . . . ?
Sc1 C21 Si1 C24 -46.11(10) . . . . ?
Sc1 C21 Si1 C23 -165.62(8) . . . . ?
Sc1 C31 Si2 C33 -99.85(9) . . . . ?
Sc1 C31 Si2 C32 20.95(11) . . . . ?
Sc1 C31 Si2 C34 140.04(9) . . . . ?
C1 N1 Sc1 C21 114.02(12) . . . . ?
C8 N1 Sc1 C21 -78.97(11) . . . . ?
C1 N1 Sc1 C31 3.7(2) . . . . ?
C8 N1 Sc1 C31 170.69(11) . . . . ?
C1 N1 Sc1 N4 -157.78(13) . . . . ?
C8 N1 Sc1 N4 9.24(10) . . . . ?
C1 N1 Sc1 N3 -86.52(12) . . . . ?
C8 N1 Sc1 N3 80.50(11) . . . . ?
C1 N1 Sc1 N2 -12.92(12) . . . . ?
C8 N1 Sc1 N2 154.09(11) . . . . ?
Si1 C21 Sc1 N1 -65.36(8) . . . . ?
Si1 C21 Sc1 C31 91.57(8) . . . . ?
Si1 C21 Sc1 N4 -140.63(8) . . . . ?
Si1 C21 Sc1 N3 166.63(7) . . . . ?
Si1 C21 Sc1 N2 8.95(11) . . . . ?
Si2 C31 Sc1 N1 166.01(8) . . . . ?
Si2 C31 Sc1 C21 53.02(9) . . . . ?
Si2 C31 Sc1 N4 -36.91(11) . . . . ?
Si2 C31 Sc1 N3 -101.53(9) . . . . ?
Si2 C31 Sc1 N2 -178.28(9) . . . . ?
C103 N4 Sc1 N1 -146.97(10) . . . . ?
C7 N4 Sc1 N1 -30.59(8) . . . . ?
C6 N4 Sc1 N1 87.26(9) . . . . ?
C103 N4 Sc1 C21 -45.78(10) . . . . ?
C7 N4 Sc1 C21 70.60(8) . . . . ?
C6 N4 Sc1 C21 -171.55(9) . . . . ?
C103 N4 Sc1 C31 42.71(11) . . . . ?
C7 N4 Sc1 C31 159.08(8) . . . . ?
C6 N4 Sc1 C31 -83.06(10) . . . . ?
C103 N4 Sc1 N3 112.63(10) . . . . ?
C7 N4 Sc1 N3 -130.99(9) . . . . ?
C6 N4 Sc1 N3 -13.14(9) . . . . ?
C103 N4 Sc1 N2 166.32(8) . . . . ?
C7 N4 Sc1 N2 -77.30(9) . . . . ?
C6 N4 Sc1 N2 40.55(11) . . . . ?
C102 N3 Sc1 N1 -157.22(10) . . . . ?
C4 N3 Sc1 N1 81.03(9) . . . . ?
C5 N3 Sc1 N1 -36.36(9) . . . . ?
C102 N3 Sc1 C21 -28.18(16) . . . . ?
C4 N3 Sc1 C21 -149.93(11) . . . . ?
C5 N3 Sc1 C21 92.68(13) . . . . ?
C102 N3 Sc1 C31 47.56(10) . . . . ?
C4 N3 Sc1 C31 -74.19(9) . . . . ?
C5 N3 Sc1 C31 168.41(9) . . . . ?
C102 N3 Sc1 N4 -84.31(10) . . . . ?
C4 N3 Sc1 N4 153.94(10) . . . . ?
C5 N3 Sc1 N4 36.55(8) . . . . ?
C102 N3 Sc1 N2 133.97(10) . . . . ?
C4 N3 Sc1 N2 12.22(9) . . . . ?
C5 N3 Sc1 N2 -105.17(9) . . . . ?
C101 N2 Sc1 N1 152.29(11) . . . . ?
C3 N2 Sc1 N1 -84.55(9) . . . . ?
C2 N2 Sc1 N1 31.16(9) . . . . ?
C101 N2 Sc1 C21 63.11(12) . . . . ?
C3 N2 Sc1 C21 -173.73(9) . . . . ?
C2 N2 Sc1 C21 -58.01(10) . . . . ?
C101 N2 Sc1 C31 -20.84(11) . . . . ?
C3 N2 Sc1 C31 102.32(9) . . . . ?
C2 N2 Sc1 C31 -141.96(9) . . . . ?
C101 N2 Sc1 N4 -159.53(10) . . . . ?
C3 N2 Sc1 N4 -36.37(11) . . . . ?
C2 N2 Sc1 N4 79.34(10) . . . . ?
C101 N2 Sc1 N3 -106.92(11) . . . . ?
C3 N2 Sc1 N3 16.24(9) . . . . ?
C2 N2 Sc1 N3 131.96(9) . . . . ?
C3S C1S C2S C3S 0.1(3) 3_657 . . . ?
C1S C2S C3S C1S -0.1(3) . . . 3_657 ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.060

#==END