# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1059154'
_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_1                   
;
PROBLEM:
RINTA01_ALERT_3_B  The value of Rint is greater than 0.18
            Rint given   0.196
RESPONSE: 
For this alert and related:For this compound, only crystals of low quality 
(Rint = 0.196) could be grown and the crystal diffracted poorly. 
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H48 N7 S Sc Si4'
_chemical_formula_sum            'C26 H48 N7 S Sc Si4'
_chemical_formula_weight         648.09

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   37.191(5)
_cell_length_b                   10.591(4)
_cell_length_c                   25.678(3)
_cell_angle_alpha                90
_cell_angle_beta                 133.522(12)
_cell_angle_gamma                90
_cell_volume                     7334(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    903
_cell_measurement_theta_min      2.193
_cell_measurement_theta_max      15.281

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.414
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20063
_diffrn_reflns_av_unetI/netI     0.2573
_diffrn_reflns_av_R_equivalents  0.1955
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             6244
_reflns_number_gt                2308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2013.3 (Farrugia, 2013)'
_computing_publication_material  'WINGX v2013.3 (Farrugia, 2013)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6244
_refine_ls_number_parameters     426
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.2141
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.36092(4) 0.44949(9) 0.73568(5) 0.0402(3) Uani 1 1 d . . . . .
Si1 Si 0.43689(6) 0.20525(16) 0.82253(9) 0.0614(5) Uani 1 1 d . . . . .
Si3 Si 0.37376(7) 0.71720(18) 0.79401(11) 0.0769(6) Uani 1 1 d . . . . .
Si4 Si 0.37595(7) 0.69218(18) 0.67766(11) 0.0766(6) Uani 1 1 d . . . . .
N1 N 0.32782(15) 0.3313(4) 0.7673(2) 0.0408(11) Uani 1 1 d . . . . .
N2 N 0.28888(15) 0.2514(4) 0.7187(2) 0.0409(11) Uani 1 1 d . . . . .
N3 N 0.32900(16) 0.3000(4) 0.6501(2) 0.0441(12) Uani 1 1 d . . . . .
N4 N 0.28837(15) 0.2303(4) 0.6243(2) 0.0408(11) Uani 1 1 d . . . . .
N5 N 0.18510(17) 0.3709(4) 0.5691(2) 0.0441(12) Uani 1 1 d . . . . .
N6 N 0.43093(14) 0.3647(4) 0.8105(2) 0.0458(12) Uani 1 1 d . . . . .
N7 N 0.37556(15) 0.6364(4) 0.7386(2) 0.0632(14) Uani 1 1 d . . . . .
S1 S 0.26704(5) 0.52213(13) 0.63777(8) 0.0490(4) Uani 1 1 d . . . . .
C1 C 0.2777(2) 0.1817(5) 0.7504(4) 0.0481(15) Uani 1 1 d . . . . .
C2 C 0.3099(2) 0.2170(6) 0.8206(3) 0.0561(16) Uani 1 1 d . . . . .
H2 H 0.3110 0.1850 0.8562 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3410(2) 0.3086(5) 0.8305(3) 0.0458(15) Uani 1 1 d . . . . .
C4 C 0.2357(2) 0.0892(5) 0.7087(3) 0.0646(18) Uani 1 1 d . . . . .
H4A H 0.2330 0.0505 0.7406 0.097 Uiso 1 1 calc R U . . .
H4B H 0.2418 0.0234 0.6888 0.097 Uiso 1 1 calc R U . . .
H4C H 0.2047 0.1331 0.6695 0.097 Uiso 1 1 calc R U . . .
C5 C 0.3813(2) 0.3806(5) 0.8966(3) 0.0627(17) Uani 1 1 d . . . . .
H5A H 0.4070 0.4013 0.8967 0.094 Uiso 1 1 calc R U . . .
H5B H 0.3957 0.3293 0.9389 0.094 Uiso 1 1 calc R U . . .
H5C H 0.3678 0.4587 0.8978 0.094 Uiso 1 1 calc R U . . .
C6 C 0.2769(2) 0.1415(5) 0.5771(3) 0.0496(15) Uani 1 1 d . . . . .
C7 C 0.3114(2) 0.1517(6) 0.5726(3) 0.0595(17) Uani 1 1 d . . . . .
H7 H 0.3133 0.1014 0.5439 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3426(2) 0.2485(6) 0.6173(3) 0.0496(15) Uani 1 1 d . . . . .
C9 C 0.2344(2) 0.0538(5) 0.5408(3) 0.0651(17) Uani 1 1 d . . . . .
H9A H 0.2407 -0.0033 0.5763 0.098 Uiso 1 1 calc R U . . .
H9B H 0.2304 0.0044 0.5048 0.098 Uiso 1 1 calc R U . . .
H9C H 0.2041 0.1023 0.5172 0.098 Uiso 1 1 calc R U . . .
C10 C 0.38668(19) 0.2979(5) 0.6327(3) 0.0658(18) Uani 1 1 d . . . . .
H10A H 0.3783 0.3789 0.6082 0.099 Uiso 1 1 calc R U . . .
H10B H 0.3965 0.2375 0.6155 0.099 Uiso 1 1 calc R U . . .
H10C H 0.4142 0.3098 0.6846 0.099 Uiso 1 1 calc R U . . .
C11 C 0.25996(18) 0.2614(5) 0.6429(3) 0.0385(13) Uani 1 1 d . . . . .
H11 H 0.2338 0.1948 0.6196 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2320(2) 0.3870(5) 0.6107(3) 0.0367(13) Uani 1 1 d . . . . .
C13 C 0.1502(2) 0.4716(6) 0.5337(3) 0.0461(15) Uani 1 1 d . . . . .
C14 C 0.1092(2) 0.4578(6) 0.5245(3) 0.0627(17) Uani 1 1 d . . . . .
H14 H 0.1062 0.3848 0.5428 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0726(2) 0.5483(8) 0.4890(4) 0.080(2) Uani 1 1 d . . . . .
H15 H 0.0452 0.5389 0.4846 0.096 Uiso 1 1 calc R U . . .
C16 C 0.0754(2) 0.6519(8) 0.4599(3) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.0497 0.7135 0.4346 0.091 Uiso 1 1 calc R U . . .
C17 C 0.1151(2) 0.6655(6) 0.4677(3) 0.0668(18) Uani 1 1 d . . . . .
H17 H 0.1172 0.7369 0.4475 0.080 Uiso 1 1 calc R U . . .
C18 C 0.1525(2) 0.5769(6) 0.5047(3) 0.0567(17) Uani 1 1 d . . . . .
H18 H 0.1803 0.5885 0.5102 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4770(3) 0.1315(6) 0.8120(3) 0.093(2) Uani 1 1 d . . . . .
H19A H 0.4654 0.1566 0.7657 0.140 Uiso 1 1 calc R U . . .
H19B H 0.4754 0.0394 0.8136 0.140 Uiso 1 1 calc R U . . .
H19C H 0.5113 0.1596 0.8510 0.140 Uiso 1 1 calc R U . . .
C20 C 0.4611(3) 0.1554(6) 0.9119(4) 0.109(3) Uani 1 1 d . . . . .
H20A H 0.4945 0.1900 0.9503 0.163 Uiso 1 1 calc R U . . .
H20B H 0.4624 0.0630 0.9150 0.163 Uiso 1 1 calc R U . . .
H20C H 0.4390 0.1872 0.9173 0.163 Uiso 1 1 calc R U . . .
Si2 Si 0.4840(8) 0.453(3) 0.8539(11) 0.080(5) Uani 0.49(2) 1 d D U P A 1
HI2 H 0.4764 0.5749 0.8657 0.050 Uiso 0.4862 1 d . . P A 1
C21 C 0.4997(8) 0.475(2) 0.7983(15) 0.123(9) Uani 0.49(2) 1 d D U P A 1
H21A H 0.5173 0.3997 0.8030 0.184 Uiso 0.49(2) 1 calc R U P A 1
H21B H 0.5209 0.5491 0.8152 0.184 Uiso 0.49(2) 1 calc R U P A 1
H21C H 0.4691 0.4862 0.7477 0.184 Uiso 0.49(2) 1 calc R U P A 1
C22 C 0.5422(8) 0.390(3) 0.9398(13) 0.097(9) Uani 0.49(2) 1 d D U P A 1
H22A H 0.5406 0.3934 0.9762 0.146 Uiso 0.49(2) 1 calc R U P A 1
H22B H 0.5703 0.4409 0.9557 0.146 Uiso 0.49(2) 1 calc R U P A 1
H22C H 0.5467 0.3023 0.9330 0.146 Uiso 0.49(2) 1 calc R U P A 1
Si2A Si 0.4818(13) 0.452(5) 0.873(2) 0.076(7) Uani 0.27(2) 1 d D U P A 2
HI2A H 0.4674 0.5454 0.8938 0.050 Uiso 0.2724 1 d . . P A 2
C21A C 0.5116(15) 0.513(4) 0.841(2) 0.109(11) Uani 0.27(2) 1 d D U P A 2
H21D H 0.5115 0.4457 0.8148 0.164 Uiso 0.27(2) 1 calc R U P A 2
H21E H 0.5458 0.5378 0.8828 0.164 Uiso 0.27(2) 1 calc R U P A 2
H21F H 0.4930 0.5855 0.8096 0.164 Uiso 0.27(2) 1 calc R U P A 2
C22A C 0.5321(14) 0.371(4) 0.9596(16) 0.092(14) Uani 0.27(2) 1 d D U P A 2
H22D H 0.5200 0.3485 0.9824 0.139 Uiso 0.27(2) 1 calc R U P A 2
H22E H 0.5607 0.4272 0.9914 0.139 Uiso 0.27(2) 1 calc R U P A 2
H22F H 0.5419 0.2940 0.9508 0.139 Uiso 0.27(2) 1 calc R U P A 2
Si2B Si 0.4847(9) 0.460(3) 0.8697(14) 0.055(6) Uani 0.241(9) 1 d D U P A 3
HI2B H 0.4724 0.5722 0.8299 0.056 Uiso 0.2411 1 d . . P A 3
C21B C 0.5434(12) 0.394(4) 0.903(2) 0.089(10) Uani 0.241(9) 1 d D U P A 3
H21G H 0.5537 0.3225 0.9351 0.134 Uiso 0.241(9) 1 calc R U P A 3
H21H H 0.5691 0.4589 0.9291 0.134 Uiso 0.241(9) 1 calc R U P A 3
H21I H 0.5384 0.3641 0.8622 0.134 Uiso 0.241(9) 1 calc R U P A 3
C22B C 0.4937(10) 0.523(3) 0.9456(13) 0.104(11) Uani 0.241(9) 1 d D U P A 3
H22G H 0.4614 0.5434 0.9286 0.155 Uiso 0.241(9) 1 calc R U P A 3
H22H H 0.5143 0.5987 0.9647 0.155 Uiso 0.241(9) 1 calc R U P A 3
H22I H 0.5101 0.4586 0.9835 0.155 Uiso 0.241(9) 1 calc R U P A 3
C23 C 0.4311(2) 0.8045(7) 0.8684(3) 0.105(3) Uani 1 1 d . . . . .
H23A H 0.4555 0.7456 0.9073 0.158 Uiso 1 1 calc R U . . .
H23B H 0.4234 0.8695 0.8866 0.158 Uiso 1 1 calc R U . . .
H23C H 0.4448 0.8444 0.8508 0.158 Uiso 1 1 calc R U . . .
C24 C 0.3212(2) 0.8289(6) 0.7481(3) 0.089(2) Uani 1 1 d . . . . .
H24A H 0.3257 0.8994 0.7284 0.133 Uiso 1 1 calc R U . . .
H24B H 0.3200 0.8613 0.7827 0.133 Uiso 1 1 calc R U . . .
H24C H 0.2901 0.7851 0.7091 0.133 Uiso 1 1 calc R U . . .
C25 C 0.4299(3) 0.7887(7) 0.7164(4) 0.127(3) Uani 1 1 d . . . . .
H25A H 0.4586 0.7569 0.7644 0.191 Uiso 1 1 calc R U . . .
H25B H 0.4234 0.8764 0.7200 0.191 Uiso 1 1 calc R U . . .
H25C H 0.4366 0.7847 0.6857 0.191 Uiso 1 1 calc R U . . .
C26 C 0.3187(2) 0.7735(6) 0.6021(3) 0.100(2) Uani 1 1 d . . . . .
H26A H 0.2901 0.7204 0.5825 0.150 Uiso 1 1 calc R U . . .
H26B H 0.3188 0.7899 0.5648 0.150 Uiso 1 1 calc R U . . .
H26C H 0.3164 0.8537 0.6187 0.150 Uiso 1 1 calc R U . . .
HI1 H 0.3893 0.1529 0.7697 0.050 Uiso 1 1 d . . . . .
HI3 H 0.3717 0.6158 0.8298 0.050 Uiso 1 1 d . . . . .
HI4 H 0.3791 0.5860 0.6482 0.050 Uiso 1 1 d . . . . .


_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 N7 2.041(5) . ?
Sc1 N6 2.095(4) . ?
Sc1 N1 2.264(4) . ?
Sc1 N3 2.269(4) . ?
Sc1 S1 2.6482(18) . ?
Sc1 Si3 3.086(3) . ?
Sc1 Si4 3.207(2) . ?
Si1 N6 1.704(4) . ?
Si1 C19 1.861(6) . ?
Si1 C20 1.875(6) . ?
Si3 N7 1.700(5) . ?
Si3 C23 1.856(6) . ?
Si3 C24 1.854(6) . ?
Si4 N7 1.683(5) . ?
Si4 C25 1.819(6) . ?
Si4 C26 1.830(6) . ?
N1 C3 1.354(6) . ?
N1 N2 1.371(5) . ?
N2 C1 1.357(6) . ?
N2 C11 1.441(6) . ?
N3 C8 1.362(6) . ?
N3 N4 1.374(5) . ?
N4 C6 1.350(6) . ?
N4 C11 1.464(6) . ?
N5 C12 1.283(6) . ?
N5 C13 1.423(6) . ?
N6 Si2A 1.68(5) . ?
N6 Si2 1.73(3) . ?
N6 Si2B 1.77(3) . ?
S1 C12 1.727(5) . ?
C1 C2 1.360(7) . ?
C1 C4 1.499(7) . ?
C2 C3 1.391(7) . ?
C3 C5 1.485(7) . ?
C6 C7 1.372(7) . ?
C6 C9 1.482(7) . ?
C7 C8 1.371(7) . ?
C8 C10 1.490(7) . ?
C11 C12 1.533(6) . ?
C13 C18 1.378(7) . ?
C13 C14 1.377(7) . ?
C14 C15 1.377(8) . ?
C15 C16 1.370(8) . ?
C16 C17 1.357(8) . ?
C17 C18 1.378(7) . ?
Si2 C22 1.851(15) . ?
Si2 C21 1.893(15) . ?
Si2A C22A 1.866(19) . ?
Si2A C21A 1.87(2) . ?
Si2B C21B 1.848(19) . ?
Si2B C22B 1.86(2) . ?

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
N7 Sc1 N6 104.51(17) . . ?
N7 Sc1 N1 136.09(18) . . ?
N6 Sc1 N1 94.21(15) . . ?
N7 Sc1 N3 131.38(18) . . ?
N6 Sc1 N3 94.59(16) . . ?
N1 Sc1 N3 84.87(16) . . ?
N7 Sc1 S1 84.09(12) . . ?
N6 Sc1 S1 171.40(13) . . ?
N1 Sc1 S1 79.29(11) . . ?
N3 Sc1 S1 79.33(11) . . ?
N7 Sc1 Si3 30.97(14) . . ?
N6 Sc1 Si3 105.64(12) . . ?
N1 Sc1 Si3 105.93(12) . . ?
N3 Sc1 Si3 156.01(12) . . ?
S1 Sc1 Si3 81.72(5) . . ?
N7 Sc1 Si4 27.43(14) . . ?
N6 Sc1 Si4 105.40(12) . . ?
N1 Sc1 Si4 157.24(11) . . ?
N3 Sc1 Si4 104.58(12) . . ?
S1 Sc1 Si4 82.17(5) . . ?
Si3 Sc1 Si4 58.06(6) . . ?
N6 Si1 C19 114.0(3) . . ?
N6 Si1 C20 113.2(3) . . ?
C19 Si1 C20 107.7(3) . . ?
N7 Si3 C23 115.6(3) . . ?
N7 Si3 C24 114.9(3) . . ?
C23 Si3 C24 107.3(3) . . ?
N7 Si3 Sc1 38.16(16) . . ?
C23 Si3 Sc1 129.9(2) . . ?
C24 Si3 Sc1 122.3(2) . . ?
N7 Si4 C25 113.7(3) . . ?
N7 Si4 C26 113.7(3) . . ?
C25 Si4 C26 110.8(3) . . ?
N7 Si4 Sc1 33.96(16) . . ?
C25 Si4 Sc1 132.5(3) . . ?
C26 Si4 Sc1 114.9(2) . . ?
C3 N1 N2 105.4(4) . . ?
C3 N1 Sc1 133.7(4) . . ?
N2 N1 Sc1 120.6(3) . . ?
C1 N2 N1 110.9(5) . . ?
C1 N2 C11 126.7(5) . . ?
N1 N2 C11 121.5(4) . . ?
C8 N3 N4 103.9(4) . . ?
C8 N3 Sc1 135.2(4) . . ?
N4 N3 Sc1 120.7(3) . . ?
C6 N4 N3 111.7(4) . . ?
C6 N4 C11 126.5(5) . . ?
N3 N4 C11 121.5(4) . . ?
C12 N5 C13 123.5(5) . . ?
Si2A N6 Si1 117.1(14) . . ?
Si1 N6 Si2 118.2(9) . . ?
Si1 N6 Si2B 118.7(11) . . ?
Si2A N6 Sc1 120.6(14) . . ?
Si1 N6 Sc1 121.0(2) . . ?
Si2 N6 Sc1 120.3(9) . . ?
Si2B N6 Sc1 119.9(11) . . ?
Si4 N7 Si3 129.2(3) . . ?
Si4 N7 Sc1 118.6(3) . . ?
Si3 N7 Sc1 110.9(3) . . ?
C12 S1 Sc1 106.11(19) . . ?
C2 C1 N2 106.9(5) . . ?
C2 C1 C4 131.3(5) . . ?
N2 C1 C4 121.8(6) . . ?
C1 C2 C3 107.3(5) . . ?
N1 C3 C2 109.6(5) . . ?
N1 C3 C5 121.7(5) . . ?
C2 C3 C5 128.7(5) . . ?
N4 C6 C7 106.6(5) . . ?
N4 C6 C9 123.0(5) . . ?
C7 C6 C9 130.5(6) . . ?
C8 C7 C6 106.9(5) . . ?
N3 C8 C7 110.9(5) . . ?
N3 C8 C10 120.3(6) . . ?
C7 C8 C10 128.9(5) . . ?
N2 C11 N4 112.9(4) . . ?
N2 C11 C12 112.9(4) . . ?
N4 C11 C12 113.2(4) . . ?
N5 C12 C11 111.2(4) . . ?
N5 C12 S1 131.4(4) . . ?
C11 C12 S1 117.3(4) . . ?
C18 C13 C14 117.9(6) . . ?
C18 C13 N5 125.5(5) . . ?
C14 C13 N5 116.4(6) . . ?
C15 C14 C13 120.8(6) . . ?
C16 C15 C14 120.5(6) . . ?
C17 C16 C15 119.1(6) . . ?
C16 C17 C18 120.8(6) . . ?
C13 C18 C17 120.8(6) . . ?
N6 Si2 C22 116.8(18) . . ?
N6 Si2 C21 112.7(12) . . ?
C22 Si2 C21 103.1(12) . . ?
N6 Si2A C22A 115(3) . . ?
N6 Si2A C21A 113(2) . . ?
C22A Si2A C21A 106(2) . . ?
N6 Si2B C21B 117(2) . . ?
N6 Si2B C22B 112.6(18) . . ?
C21B Si2B C22B 110(2) . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4

