#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:11:39 +0100 (vie 25 de mar de 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003968.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7003968
loop_
_publ_author_name
'Tardif, Olivier'
'Kaita, Shojiro'
_publ_section_title
;
 Generation of cationic indenyl silylamide gadolinium and scandium
 complexes [(Ind)Ln{N(SiMe3)2}]+[B(C6F5)4]− and their reactivity
 for 1,3-butadiene polymerization
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2531
_journal_page_last               2533
_journal_paper_doi               10.1039/b801707g
_journal_year                    2008
_chemical_formula_moiety         'C24 H43 N O2 Sc Si2, C24 B F20'
_chemical_formula_sum            'C48 H43 B F20 N O2 Sc Si2'
_chemical_formula_weight         1157.78
_chemical_name_common            (IndMe)(THF)2ScNTMS
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.299(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.206(3)
_cell_length_b                   19.410(3)
_cell_length_c                   16.909(3)
_cell_measurement_reflns_used    15687
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5229
_cell_measurement_theta_min      3.0966
_cell_volume                     4989.4(15)
_computing_cell_refinement       'CrystalClear SM'
_computing_data_collection       'CrystalClear SM (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear SM'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD detector'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25331
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   NUMABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         11383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0579P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                8284
_reflns_number_total             11383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801707g.txt
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003968
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'
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 0.21638(2) 0.074369(17) 0.23885(2) 0.01493(9) Uani 1 1 d . . .
N1 N 0.26585(10) 0.09435(8) 0.13131(10) 0.0178(3) Uani 1 1 d . . .
Si1 Si 0.22283(4) 0.07035(3) 0.03944(4) 0.02349(14) Uani 1 1 d . . .
Si2 Si 0.35730(3) 0.14869(3) 0.13650(3) 0.01803(12) Uani 1 1 d . . .
O1 O 0.14421(8) -0.02138(6) 0.22644(9) 0.0212(3) Uani 1 1 d . . .
O2 O 0.31401(8) 0.00852(6) 0.29632(9) 0.0205(3) Uani 1 1 d . . .
B1 B 0.73698(13) 0.12088(10) 0.29287(13) 0.0140(4) Uani 1 1 d . . .
F1 F 0.71119(7) 0.26659(5) 0.31171(7) 0.0211(3) Uani 1 1 d . . .
F2 F 0.58013(8) 0.33200(6) 0.38117(8) 0.0339(3) Uani 1 1 d . . .
F3 F 0.44734(8) 0.25887(7) 0.44834(9) 0.0392(3) Uani 1 1 d . . .
F4 F 0.58279(7) 0.05237(6) 0.38048(8) 0.0256(3) Uani 1 1 d . . .
F5 F 0.45447(8) 0.11909(7) 0.44957(8) 0.0347(3) Uani 1 1 d . . .
F6 F 0.87902(7) 0.08771(5) 0.19074(7) 0.0210(3) Uani 1 1 d . . .
F7 F 0.90379(7) 0.12802(6) 0.04249(7) 0.0283(3) Uani 1 1 d . . .
F8 F 0.78410(8) 0.21217(6) -0.03224(7) 0.0303(3) Uani 1 1 d . . .
F9 F 0.61181(7) 0.21482(6) 0.19129(7) 0.0225(3) Uani 1 1 d . . .
F10 F 0.64095(8) 0.25601(6) 0.04732(8) 0.0302(3) Uani 1 1 d . . .
F11 F 0.75656(7) 0.06978(6) 0.45164(7) 0.0238(3) Uani 1 1 d . . .
F12 F 0.87420(8) 0.10761(6) 0.56348(8) 0.0322(3) Uani 1 1 d . . .
F13 F 1.00369(8) 0.19908(6) 0.52972(8) 0.0310(3) Uani 1 1 d . . .
F14 F 1.01370(7) 0.25133(5) 0.38099(8) 0.0243(3) Uani 1 1 d . . .
F15 F 0.89809(7) 0.21548(5) 0.26899(7) 0.0195(2) Uani 1 1 d . . .
F16 F 0.56001(8) -0.06806(6) 0.16889(8) 0.0293(3) Uani 1 1 d . . .
F17 F 0.58824(7) 0.06260(5) 0.21064(7) 0.0220(3) Uani 1 1 d . . .
F18 F 0.67755(8) -0.16787(5) 0.21174(9) 0.0328(3) Uani 1 1 d . . .
F19 F 0.82885(8) -0.13202(6) 0.29238(8) 0.0334(3) Uani 1 1 d . . .
F20 F 0.86072(7) -0.00207(5) 0.33097(7) 0.0232(3) Uani 1 1 d . . .
C1 C 0.08480(14) 0.21015(10) 0.16329(13) 0.0258(5) Uani 1 1 d . . .
H1A H 0.0551 0.2534 0.1763 0.039 Uiso 1 1 calc R . .
H1B H 0.0438 0.1800 0.1341 0.039 Uiso 1 1 calc R . .
H1C H 0.1357 0.2200 0.1306 0.039 Uiso 1 1 calc R . .
C2 C 0.11516(12) 0.17493(9) 0.23826(12) 0.0186(4) Uani 1 1 d . . .
C3 C 0.18987(12) 0.19200(9) 0.28475(13) 0.0190(4) Uani 1 1 d . . .
H3 H 0.2339 0.2244 0.2712 0.023 Uiso 1 1 calc R . .
C4 C 0.18822(12) 0.15232(9) 0.35594(13) 0.0186(4) Uani 1 1 d . . .
C5 C 0.24028(14) 0.15363(10) 0.42644(13) 0.0253(5) Uani 1 1 d . . .
H5 H 0.2913 0.1817 0.4303 0.030 Uiso 1 1 calc R . .
C6 C 0.21592(15) 0.11391(11) 0.48863(14) 0.0303(5) Uani 1 1 d . . .
H6 H 0.2496 0.1156 0.5366 0.036 Uiso 1 1 calc R . .
C7 C 0.14178(15) 0.07022(11) 0.48355(14) 0.0286(5) Uani 1 1 d . . .
H7 H 0.1262 0.0436 0.5282 0.034 Uiso 1 1 calc R . .
C8 C 0.09195(13) 0.06563(10) 0.41527(13) 0.0231(4) Uani 1 1 d . . .
H8 H 0.0434 0.0349 0.4120 0.028 Uiso 1 1 calc R . .
C9 C 0.11339(12) 0.10702(9) 0.34995(12) 0.0177(4) Uani 1 1 d . . .
C10 C 0.07144(12) 0.11978(9) 0.27499(12) 0.0178(4) Uani 1 1 d . . .
H10 H 0.0224 0.0953 0.2535 0.021 Uiso 1 1 calc R . .
C11 C 0.10558(14) 0.04185(11) 0.04687(14) 0.0309(5) Uani 1 1 d . . .
H11A H 0.1034 -0.0021 0.0752 0.046 Uiso 1 1 calc R . .
H11B H 0.0798 0.0361 -0.0064 0.046 Uiso 1 1 calc R . .
H11C H 0.0723 0.0766 0.0756 0.046 Uiso 1 1 calc R . .
C12 C 0.28718(16) -0.00169(12) -0.00494(15) 0.0376(6) Uani 1 1 d . . .
H12A H 0.3479 0.0134 -0.0128 0.056 Uiso 1 1 calc R . .
H12B H 0.2602 -0.0147 -0.0560 0.056 Uiso 1 1 calc R . .
H12C H 0.2871 -0.0415 0.0308 0.056 Uiso 1 1 calc R . .
C13 C 0.22168(17) 0.14153(13) -0.03519(14) 0.0387(6) Uani 1 1 d . . .
H13A H 0.1884 0.1807 -0.0148 0.058 Uiso 1 1 calc R . .
H13B H 0.1938 0.1252 -0.0846 0.058 Uiso 1 1 calc R . .
H13C H 0.2822 0.1559 -0.0452 0.058 Uiso 1 1 calc R . .
C14 C 0.44887(13) 0.11505(11) 0.07560(14) 0.0261(5) Uani 1 1 d . . .
H14A H 0.4645 0.0684 0.0933 0.039 Uiso 1 1 calc R . .
H14B H 0.5002 0.1453 0.0818 0.039 Uiso 1 1 calc R . .
H14C H 0.4300 0.1138 0.0198 0.039 Uiso 1 1 calc R . .
C15 C 0.33282(14) 0.23980(10) 0.10685(14) 0.0261(5) Uani 1 1 d . . .
H15A H 0.3097 0.2407 0.0523 0.039 Uiso 1 1 calc R . .
H15B H 0.3869 0.2672 0.1105 0.039 Uiso 1 1 calc R . .
H15C H 0.2891 0.2592 0.1422 0.039 Uiso 1 1 calc R . .
C16 C 0.39999(13) 0.15577(10) 0.24217(13) 0.0221(4) Uani 1 1 d . . .
H16A H 0.3631 0.1279 0.2766 0.033 Uiso 1 1 calc R . .
H16B H 0.3982 0.2040 0.2591 0.033 Uiso 1 1 calc R . .
H16C H 0.4607 0.1390 0.2455 0.033 Uiso 1 1 calc R . .
C17 C 0.05272(13) -0.04156(10) 0.24373(15) 0.0275(5) Uani 1 1 d . . .
H17A H 0.0105 -0.0181 0.2074 0.033 Uiso 1 1 calc R . .
H17B H 0.0382 -0.0297 0.2989 0.033 Uiso 1 1 calc R . .
C18 C 0.04978(15) -0.11889(10) 0.23141(15) 0.0301(5) Uani 1 1 d . . .
H18A H -0.0098 -0.1343 0.2144 0.036 Uiso 1 1 calc R . .
H18B H 0.0680 -0.1439 0.2801 0.036 Uiso 1 1 calc R . .
C19 C 0.11570(14) -0.12913(10) 0.16617(14) 0.0260(5) Uani 1 1 d . . .
H19A H 0.1365 -0.1774 0.1641 0.031 Uiso 1 1 calc R . .
H19B H 0.0904 -0.1160 0.1139 0.031 Uiso 1 1 calc R . .
C20 C 0.18877(14) -0.08081(9) 0.19176(15) 0.0261(5) Uani 1 1 d . . .
H20A H 0.2284 -0.1032 0.2313 0.031 Uiso 1 1 calc R . .
H20B H 0.2237 -0.0665 0.1459 0.031 Uiso 1 1 calc R . .
C21 C 0.39380(13) -0.02140(11) 0.26195(15) 0.0287(5) Uani 1 1 d . . .
H21A H 0.4423 0.0126 0.2624 0.034 Uiso 1 1 calc R . .
H21B H 0.3820 -0.0365 0.2068 0.034 Uiso 1 1 calc R . .
C22 C 0.41691(17) -0.08210(12) 0.31394(16) 0.0396(6) Uani 1 1 d . . .
H22A H 0.3902 -0.1249 0.2926 0.048 Uiso 1 1 calc R . .
H22B H 0.4815 -0.0883 0.3183 0.048 Uiso 1 1 calc R . .
C23 C 0.3801(2) -0.06478(17) 0.39172(19) 0.0630(9) Uani 1 1 d . . .
H23A H 0.3626 -0.1072 0.4199 0.076 Uiso 1 1 calc R . .
H23B H 0.4242 -0.0399 0.4249 0.076 Uiso 1 1 calc R . .
C24 C 0.30317(15) -0.02088(12) 0.37539(14) 0.0315(5) Uani 1 1 d . . .
H24A H 0.2485 -0.0485 0.3770 0.038 Uiso 1 1 calc R . .
H24B H 0.2998 0.0163 0.4153 0.038 Uiso 1 1 calc R . .
C25 C 0.65304(11) 0.15594(9) 0.33893(12) 0.0162(4) Uani 1 1 d . . .
C26 C 0.64772(12) 0.22716(10) 0.34474(12) 0.0179(4) Uani 1 1 d . . .
C27 C 0.58067(13) 0.26263(10) 0.37944(13) 0.0219(4) Uani 1 1 d . . .
C28 C 0.51426(13) 0.22603(11) 0.41405(13) 0.0252(5) Uani 1 1 d . . .
C29 C 0.51801(12) 0.15547(11) 0.41436(13) 0.0240(5) Uani 1 1 d . . .
C30 C 0.58627(12) 0.12206(10) 0.37760(12) 0.0189(4) Uani 1 1 d . . .
C31 C 0.74726(12) 0.15158(9) 0.20249(12) 0.0150(4) Uani 1 1 d . . .
C32 C 0.81835(12) 0.13092(9) 0.15775(12) 0.0165(4) Uani 1 1 d . . .
C33 C 0.83296(12) 0.15053(10) 0.08128(12) 0.0189(4) Uani 1 1 d . . .
C34 C 0.77326(13) 0.19308(10) 0.04337(12) 0.0207(4) Uani 1 1 d . . .
C35 C 0.70045(13) 0.21449(10) 0.08335(13) 0.0205(4) Uani 1 1 d . . .
C36 C 0.68806(12) 0.19280(9) 0.16003(12) 0.0177(4) Uani 1 1 d . . .
C37 C 0.82081(12) 0.13952(9) 0.35382(12) 0.0157(4) Uani 1 1 d . . .
C38 C 0.82010(12) 0.11482(9) 0.43060(12) 0.0183(4) Uani 1 1 d . . .
C39 C 0.87969(13) 0.13335(10) 0.48968(12) 0.0213(4) Uani 1 1 d . . .
C40 C 0.94551(13) 0.17977(10) 0.47275(13) 0.0209(4) Uani 1 1 d . . .
C41 C 0.94977(12) 0.20571(9) 0.39816(13) 0.0186(4) Uani 1 1 d . . .
C42 C 0.88864(12) 0.18584(9) 0.34059(12) 0.0162(4) Uani 1 1 d . . .
C43 C 0.72409(12) 0.03769(9) 0.27630(12) 0.0161(4) Uani 1 1 d . . .
C44 C 0.65005(12) 0.01569(9) 0.23330(12) 0.0183(4) Uani 1 1 d . . .
C45 C 0.63333(13) -0.05151(10) 0.21085(13) 0.0220(4) Uani 1 1 d . . .
C46 C 0.69332(13) -0.10190(9) 0.23208(13) 0.0232(5) Uani 1 1 d . . .
C47 C 0.76853(14) -0.08345(10) 0.27270(13) 0.0238(5) Uani 1 1 d . . .
C48 C 0.78281(12) -0.01548(9) 0.29337(12) 0.0190(4) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 O1 105.99(6) . . ?
N1 Sc1 O2 104.54(6) . . ?
O1 Sc1 O2 83.00(5) . . ?
N1 Sc1 C3 100.00(7) . . ?
O1 Sc1 C3 138.10(6) . . ?
O2 Sc1 C3 121.52(6) . . ?
N1 Sc1 C10 120.52(7) . . ?
O1 Sc1 C10 82.93(6) . . ?
O2 Sc1 C10 134.90(6) . . ?
C3 Sc1 C10 55.46(6) . . ?
N1 Sc1 C2 95.10(7) . . ?
O1 Sc1 C2 111.17(6) . . ?
O2 Sc1 C2 151.75(6) . . ?
C3 Sc1 C2 33.11(6) . . ?
C10 Sc1 C2 33.14(6) . . ?
N1 Sc1 C4 131.36(6) . . ?
O1 Sc1 C4 119.56(6) . . ?
O2 Sc1 C4 97.33(6) . . ?
C3 Sc1 C4 33.28(6) . . ?
C10 Sc1 C4 54.90(6) . . ?
C2 Sc1 C4 54.49(6) . . ?
N1 Sc1 C9 149.49(6) . . ?
O1 Sc1 C9 88.08(6) . . ?
O2 Sc1 C9 103.96(6) . . ?
C3 Sc1 C9 55.03(6) . . ?
C10 Sc1 C9 33.01(6) . . ?
C2 Sc1 C9 54.40(6) . . ?
C4 Sc1 C9 32.87(6) . . ?
N1 Sc1 Si2 30.95(4) . . ?
O1 Sc1 Si2 133.80(4) . . ?
O2 Sc1 Si2 92.81(4) . . ?
C3 Sc1 Si2 82.27(5) . . ?
C10 Sc1 Si2 126.77(5) . . ?
C2 Sc1 Si2 93.87(5) . . ?
C4 Sc1 Si2 106.62(5) . . ?
C9 Sc1 Si2 136.90(4) . . ?
Si1 N1 Si2 119.39(10) . . ?
Si1 N1 Sc1 127.84(9) . . ?
Si2 N1 Sc1 112.51(9) . . ?
N1 Si1 C12 111.67(10) . . ?
N1 Si1 C11 111.05(10) . . ?
C12 Si1 C11 108.24(10) . . ?
N1 Si1 C13 113.78(9) . . ?
C12 Si1 C13 106.14(12) . . ?
C11 Si1 C13 105.60(11) . . ?
N1 Si2 C14 111.34(9) . . ?
N1 Si2 C15 113.80(9) . . ?
C14 Si2 C15 109.18(10) . . ?
N1 Si2 C16 110.32(9) . . ?
C14 Si2 C16 107.57(9) . . ?
C15 Si2 C16 104.24(9) . . ?
N1 Si2 Sc1 36.54(6) . . ?
C14 Si2 Sc1 132.10(7) . . ?
C15 Si2 Sc1 116.60(7) . . ?
C16 Si2 Sc1 74.72(6) . . ?
C20 O1 C17 108.39(14) . . ?
C20 O1 Sc1 118.41(11) . . ?
C17 O1 Sc1 133.16(11) . . ?
C24 O2 C21 108.43(15) . . ?
C24 O2 Sc1 123.17(12) . . ?
C21 O2 Sc1 127.95(12) . . ?
C43 B1 C31 102.08(15) . . ?
C43 B1 C25 113.08(15) . . ?
C31 B1 C25 112.16(15) . . ?
C43 B1 C37 113.90(14) . . ?
C31 B1 C37 114.10(15) . . ?
C25 B1 C37 101.97(15) . . ?
C3 C2 C10 108.39(17) . . ?
C3 C2 C1 126.35(18) . . ?
C10 C2 C1 125.24(17) . . ?
C3 C2 Sc1 71.97(10) . . ?
C10 C2 Sc1 72.57(10) . . ?
C1 C2 Sc1 122.59(14) . . ?
C2 C3 C4 108.31(17) . . ?
C2 C3 Sc1 74.91(11) . . ?
C4 C3 Sc1 76.74(10) . . ?
C5 C4 C3 132.76(18) . . ?
C5 C4 C9 119.74(19) . . ?
C3 C4 C9 107.38(17) . . ?
C5 C4 Sc1 124.54(13) . . ?
C3 C4 Sc1 69.98(11) . . ?
C9 C4 Sc1 74.21(11) . . ?
C6 C5 C4 118.9(2) . . ?
C5 C6 C7 121.6(2) . . ?
C8 C7 C6 121.1(2) . . ?
C7 C8 C9 119.35(19) . . ?
C8 C9 C10 133.45(18) . . ?
C8 C9 C4 119.29(19) . . ?
C10 C9 C4 107.05(17) . . ?
C8 C9 Sc1 126.27(13) . . ?
C10 C9 Sc1 70.06(11) . . ?
C4 C9 Sc1 72.93(11) . . ?
C2 C10 C9 108.46(16) . . ?
C2 C10 Sc1 74.29(11) . . ?
C9 C10 Sc1 76.93(11) . . ?
O1 C17 C18 105.05(15) . . ?
C17 C18 C19 102.20(16) . . ?
C20 C19 C18 101.76(17) . . ?
O1 C20 C19 105.04(16) . . ?
O2 C21 C22 105.12(18) . . ?
C23 C22 C21 104.67(19) . . ?
C24 C23 C22 106.3(2) . . ?
O2 C24 C23 107.0(2) . . ?
C30 C25 C26 113.24(17) . . ?
C30 C25 B1 127.40(16) . . ?
C26 C25 B1 119.28(16) . . ?
F1 C26 C27 115.70(17) . . ?
F1 C26 C25 119.19(17) . . ?
C27 C26 C25 125.08(19) . . ?
F2 C27 C26 121.04(19) . . ?
F2 C27 C28 120.12(18) . . ?
C26 C27 C28 118.83(18) . . ?
F3 C28 C29 120.3(2) . . ?
F3 C28 C27 120.60(19) . . ?
C29 C28 C27 119.10(18) . . ?
F5 C29 C28 119.70(18) . . ?
F5 C29 C30 120.41(19) . . ?
C28 C29 C30 119.89(19) . . ?
F4 C30 C25 121.37(17) . . ?
F4 C30 C29 114.93(18) . . ?
C25 C30 C29 123.68(18) . . ?
C36 C31 C32 112.72(18) . . ?
C36 C31 B1 127.68(17) . . ?
C32 C31 B1 119.35(16) . . ?
F6 C32 C33 115.85(17) . . ?
F6 C32 C31 118.90(18) . . ?
C33 C32 C31 125.24(18) . . ?
F7 C33 C32 121.19(17) . . ?
F7 C33 C34 119.65(19) . . ?
C32 C33 C34 119.15(18) . . ?
F8 C34 C33 120.99(19) . . ?
F8 C34 C35 120.11(18) . . ?
C33 C34 C35 118.87(19) . . ?
F10 C35 C34 119.91(19) . . ?
F10 C35 C36 120.19(19) . . ?
C34 C35 C36 119.90(18) . . ?
F9 C36 C35 113.99(16) . . ?
F9 C36 C31 121.98(18) . . ?
C35 C36 C31 124.03(19) . . ?
C38 C37 C42 113.36(17) . . ?
C38 C37 B1 118.97(16) . . ?
C42 C37 B1 127.07(17) . . ?
F11 C38 C39 115.95(18) . . ?
F11 C38 C37 119.34(16) . . ?
C39 C38 C37 124.70(18) . . ?
F12 C39 C38 121.30(18) . . ?
F12 C39 C40 119.58(17) . . ?
C38 C39 C40 119.12(19) . . ?
F13 C40 C41 121.05(18) . . ?
F13 C40 C39 120.06(19) . . ?
C41 C40 C39 118.90(18) . . ?
F14 C41 C40 119.41(17) . . ?
F14 C41 C42 120.39(18) . . ?
C40 C41 C42 120.19(17) . . ?
F15 C42 C41 115.33(16) . . ?
F15 C42 C37 120.93(17) . . ?
C41 C42 C37 123.74(19) . . ?
C48 C43 C44 112.84(16) . . ?
C48 C43 B1 128.15(16) . . ?
C44 C43 B1 118.70(15) . . ?
F17 C44 C45 115.73(16) . . ?
F17 C44 C43 119.19(16) . . ?
C45 C44 C43 125.08(17) . . ?
F16 C45 C46 120.18(17) . . ?
F16 C45 C44 121.02(17) . . ?
C46 C45 C44 118.80(18) . . ?
F18 C46 C47 121.29(17) . . ?
F18 C46 C45 119.68(18) . . ?
C47 C46 C45 119.03(17) . . ?
F19 C47 C46 119.72(17) . . ?
F19 C47 C48 120.14(18) . . ?
C46 C47 C48 120.14(17) . . ?
F20 C48 C47 115.63(16) . . ?
F20 C48 C43 120.30(16) . . ?
C47 C48 C43 124.05(18) . . ?
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 N1 2.0211(18) . ?
Sc1 O1 2.1661(13) . ?
Sc1 O2 2.1718(13) . ?
Sc1 C3 2.4480(19) . ?
Sc1 C10 2.4634(19) . ?
Sc1 C2 2.4855(18) . ?
Sc1 C4 2.536(2) . ?
Sc1 C9 2.553(2) . ?
Sc1 Si2 3.1362(7) . ?
N1 Si1 1.7354(17) . ?
N1 Si2 1.7460(16) . ?
Si1 C12 1.873(2) . ?
Si1 C11 1.874(2) . ?
Si1 C13 1.871(2) . ?
Si2 C14 1.868(2) . ?
Si2 C15 1.873(2) . ?
Si2 C16 1.892(2) . ?
O1 C20 1.467(2) . ?
O1 C17 1.481(2) . ?
O2 C24 1.466(3) . ?
O2 C21 1.476(2) . ?
B1 C43 1.650(3) . ?
B1 C31 1.651(3) . ?
B1 C25 1.656(3) . ?
B1 C37 1.661(3) . ?
F1 C26 1.362(2) . ?
F2 C27 1.347(2) . ?
F3 C28 1.343(2) . ?
F4 C30 1.355(2) . ?
F5 C29 1.346(2) . ?
F6 C32 1.357(2) . ?
F7 C33 1.347(2) . ?
F8 C34 1.345(2) . ?
F9 C36 1.354(2) . ?
F10 C35 1.347(2) . ?
F11 C38 1.356(2) . ?
F12 C39 1.349(2) . ?
F13 C40 1.346(2) . ?
F14 C41 1.351(2) . ?
F15 C42 1.351(2) . ?
F16 C45 1.347(2) . ?
F17 C44 1.358(2) . ?
F18 C46 1.346(2) . ?
F19 C47 1.352(2) . ?
F20 C48 1.357(2) . ?
C1 C2 1.504(3) . ?
C2 C3 1.406(3) . ?
C2 C10 1.411(3) . ?
C3 C4 1.430(3) . ?
C4 C5 1.416(3) . ?
C4 C9 1.440(3) . ?
C5 C6 1.362(3) . ?
C6 C7 1.412(3) . ?
C7 C8 1.369(3) . ?
C8 C9 1.410(3) . ?
C9 C10 1.428(3) . ?
C17 C18 1.516(3) . ?
C18 C19 1.520(3) . ?
C19 C20 1.510(3) . ?
C21 C22 1.507(3) . ?
C22 C23 1.479(4) . ?
C23 C24 1.469(3) . ?
C25 C30 1.386(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.373(3) . ?
C27 C28 1.376(3) . ?
C28 C29 1.371(3) . ?
C29 C30 1.383(3) . ?
C31 C36 1.392(3) . ?
C31 C32 1.392(3) . ?
C32 C33 1.371(3) . ?
C33 C34 1.375(3) . ?
C34 C35 1.375(3) . ?
C35 C36 1.380(3) . ?
C37 C38 1.384(3) . ?
C37 C42 1.390(3) . ?
C38 C39 1.381(3) . ?
C39 C40 1.381(3) . ?
C40 C41 1.361(3) . ?
C41 C42 1.385(3) . ?
C43 C48 1.391(3) . ?
C43 C44 1.393(3) . ?
C44 C45 1.380(3) . ?
C45 C46 1.379(3) . ?
C46 C47 1.368(3) . ?
C47 C48 1.381(3) . ?
