#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003967.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_7003967
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 H38 N2 Sc Si2, C24 B F20'
_chemical_formula_sum            'C48 H38 B F20 N2 Sc Si2'
_chemical_formula_weight         1134.75
_chemical_name_common            (IndMe)(PhNMe2)ScNTMS
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.813(7)
_cell_angle_beta                 92.136(4)
_cell_angle_gamma                97.660(11)
_cell_formula_units_Z            2
_cell_length_a                   12.125(3)
_cell_length_b                   13.378(5)
_cell_length_c                   14.834(4)
_cell_measurement_reflns_used    2077
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.9952
_cell_measurement_theta_min      3.1698
_cell_volume                     2364.4(12)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD detector'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26223
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   NUMABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         14514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                10210
_reflns_number_total             14514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801707g.txt
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_database_code               7003967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.25072(3) 0.43389(2) 0.25448(2) 0.01718(8) Uani 1 1 d . . .
N1 N 0.34582(12) 0.56963(11) 0.26305(10) 0.0200(3) Uani 1 1 d . . .
N2 N 0.34529(14) 0.31558(12) 0.31500(11) 0.0255(3) Uani 1 1 d . . .
Si1 Si 0.35636(4) 0.68369(4) 0.33541(3) 0.02262(11) Uani 1 1 d . . .
Si2 Si 0.41954(4) 0.55507(4) 0.16591(3) 0.02319(11) Uani 1 1 d . . .
B1 B 0.77571(15) 0.02116(14) 0.24910(12) 0.0158(3) Uani 1 1 d . . .
F1 F 0.55931(9) 0.09028(8) 0.27097(7) 0.0237(2) Uani 1 1 d . . .
F2 F 0.37448(9) 0.03384(9) 0.16395(8) 0.0311(3) Uani 1 1 d . . .
F3 F 0.37043(9) -0.10699(9) 0.01581(8) 0.0308(3) Uani 1 1 d . . .
F4 F 0.55842(10) -0.19154(8) -0.02353(8) 0.0299(2) Uani 1 1 d . . .
F5 F 0.74036(9) -0.14130(8) 0.08150(7) 0.0274(2) Uani 1 1 d . . .
F6 F 0.75032(8) -0.19093(7) 0.26944(7) 0.0212(2) Uani 1 1 d . . .
F7 F 0.89940(9) -0.32074(8) 0.24417(8) 0.0269(2) Uani 1 1 d . . .
F8 F 1.10567(9) -0.25775(8) 0.19068(8) 0.0271(2) Uani 1 1 d . . .
F9 F 1.16252(8) -0.05791(9) 0.16621(8) 0.0269(2) Uani 1 1 d . . .
F10 F 1.01951(8) 0.07366(7) 0.19534(7) 0.0229(2) Uani 1 1 d . . .
F11 F 0.84294(9) 0.06364(8) 0.07047(7) 0.0221(2) Uani 1 1 d . . .
F12 F 0.85085(9) 0.23966(9) 0.00059(7) 0.0267(2) Uani 1 1 d . . .
F13 F 0.80887(10) 0.41064(8) 0.10598(8) 0.0329(3) Uani 1 1 d . . .
F14 F 0.75889(10) 0.40061(8) 0.28189(8) 0.0307(3) Uani 1 1 d . . .
F15 F 0.75288(9) 0.22910(8) 0.35406(7) 0.0246(2) Uani 1 1 d . . .
F16 F 0.94916(8) 0.11700(8) 0.38003(7) 0.0247(2) Uani 1 1 d . . .
F17 F 0.96053(9) 0.11172(9) 0.55897(7) 0.0302(3) Uani 1 1 d . . .
F18 F 0.78538(10) 0.01697(9) 0.64187(7) 0.0317(3) Uani 1 1 d . . .
F19 F 0.59870(9) -0.07027(9) 0.54054(7) 0.0287(2) Uani 1 1 d . . .
F20 F 0.58781(8) -0.07237(8) 0.36164(7) 0.0238(2) Uani 1 1 d . . .
C1 C 0.01896(17) 0.43542(16) 0.39647(13) 0.0303(4) Uani 1 1 d . . .
H1A H -0.0619 0.4167 0.3978 0.045 Uiso 1 1 calc R . .
H1B H 0.0390 0.5078 0.4186 0.045 Uiso 1 1 calc R . .
H1C H 0.0569 0.3950 0.4355 0.045 Uiso 1 1 calc R . .
C2 C 0.05405(15) 0.41515(14) 0.30065(12) 0.0225(3) Uani 1 1 d . . .
C3 C 0.06860(15) 0.48750(13) 0.23843(12) 0.0216(3) Uani 1 1 d . . .
H3 H 0.0657 0.5583 0.2515 0.026 Uiso 1 1 calc R . .
C4 C 0.08845(14) 0.43491(13) 0.15237(12) 0.0193(3) Uani 1 1 d . . .
C5 C 0.10467(16) 0.46800(14) 0.06589(12) 0.0245(4) Uani 1 1 d . . .
H5 H 0.1061 0.5376 0.0580 0.029 Uiso 1 1 calc R . .
C6 C 0.11822(16) 0.39708(15) -0.00621(13) 0.0261(4) Uani 1 1 d . . .
H6 H 0.1269 0.4178 -0.0649 0.031 Uiso 1 1 calc R . .
C7 C 0.11946(16) 0.29371(14) 0.00533(12) 0.0254(4) Uani 1 1 d . . .
H7 H 0.1285 0.2467 -0.0462 0.030 Uiso 1 1 calc R . .
C8 C 0.10819(15) 0.25932(13) 0.08778(12) 0.0215(3) Uani 1 1 d . . .
H8 H 0.1122 0.1901 0.0944 0.026 Uiso 1 1 calc R . .
C9 C 0.09028(14) 0.32964(12) 0.16373(11) 0.0183(3) Uani 1 1 d . . .
C10 C 0.07194(14) 0.31965(13) 0.25708(12) 0.0209(3) Uani 1 1 d . . .
H10 H 0.0718 0.2592 0.2849 0.025 Uiso 1 1 calc R . .
C11 C 0.22915(19) 0.68806(15) 0.40211(14) 0.0311(4) Uani 1 1 d . . .
H11A H 0.1661 0.6968 0.3619 0.047 Uiso 1 1 calc R . .
H11B H 0.2424 0.7452 0.4508 0.047 Uiso 1 1 calc R . .
H11C H 0.2122 0.6244 0.4286 0.047 Uiso 1 1 calc R . .
C12 C 0.37536(17) 0.79613(14) 0.27176(14) 0.0284(4) Uani 1 1 d . . .
H12A H 0.4462 0.7985 0.2418 0.043 Uiso 1 1 calc R . .
H12B H 0.3760 0.8583 0.3141 0.043 Uiso 1 1 calc R . .
H12C H 0.3139 0.7908 0.2258 0.043 Uiso 1 1 calc R . .
C13 C 0.47998(19) 0.69418(15) 0.41734(14) 0.0348(5) Uani 1 1 d . . .
H13A H 0.4702 0.6380 0.4544 0.052 Uiso 1 1 calc R . .
H13B H 0.4868 0.7590 0.4569 0.052 Uiso 1 1 calc R . .
H13C H 0.5476 0.6910 0.3835 0.052 Uiso 1 1 calc R . .
C14 C 0.38134(19) 0.63152(16) 0.07541(14) 0.0347(5) Uani 1 1 d . . .
H14A H 0.3006 0.6324 0.0728 0.052 Uiso 1 1 calc R . .
H14B H 0.4035 0.6012 0.0166 0.052 Uiso 1 1 calc R . .
H14C H 0.4198 0.7012 0.0892 0.052 Uiso 1 1 calc R . .
C15 C 0.57388(17) 0.57477(18) 0.18719(16) 0.0378(5) Uani 1 1 d . . .
H15A H 0.5992 0.6463 0.2099 0.057 Uiso 1 1 calc R . .
H15B H 0.6093 0.5565 0.1304 0.057 Uiso 1 1 calc R . .
H15C H 0.5943 0.5318 0.2325 0.057 Uiso 1 1 calc R . .
C16 C 0.37805(16) 0.41525(14) 0.11678(12) 0.0244(4) Uani 1 1 d . . .
H16A H 0.4183 0.3722 0.1515 0.037 Uiso 1 1 calc R . .
H16B H 0.3971 0.4058 0.0530 0.037 Uiso 1 1 calc R . .
H16C H 0.2976 0.3963 0.1208 0.037 Uiso 1 1 calc R . .
C17 C 0.47015(18) 0.33740(19) 0.32278(15) 0.0369(5) Uani 1 1 d . . .
H17A H 0.4931 0.4099 0.3427 0.055 Uiso 1 1 calc R . .
H17B H 0.4999 0.3191 0.2634 0.055 Uiso 1 1 calc R . .
H17C H 0.4990 0.2974 0.3672 0.055 Uiso 1 1 calc R . .
C18 C 0.3135(2) 0.20967(15) 0.26992(14) 0.0356(5) Uani 1 1 d . . .
H18A H 0.3486 0.1629 0.3041 0.053 Uiso 1 1 calc R . .
H18B H 0.3386 0.2044 0.2077 0.053 Uiso 1 1 calc R . .
H18C H 0.2323 0.1920 0.2683 0.053 Uiso 1 1 calc R . .
C19 C 0.30036(15) 0.33518(14) 0.40365(12) 0.0224(3) Uani 1 1 d . . .
C20 C 0.32031(16) 0.43508(14) 0.44663(12) 0.0238(4) Uani 1 1 d . . .
H20 H 0.3618 0.4863 0.4175 0.029 Uiso 1 1 calc R . .
C21 C 0.28000(17) 0.46016(15) 0.53145(13) 0.0268(4) Uani 1 1 d . . .
H21 H 0.2937 0.5284 0.5599 0.032 Uiso 1 1 calc R . .
C22 C 0.22025(18) 0.38678(16) 0.57457(14) 0.0308(4) Uani 1 1 d . . .
H22 H 0.1944 0.4038 0.6333 0.037 Uiso 1 1 calc R . .
C23 C 0.19796(18) 0.28736(16) 0.53152(14) 0.0320(4) Uani 1 1 d . . .
H23 H 0.1556 0.2369 0.5608 0.038 Uiso 1 1 calc R . .
C24 C 0.23696(17) 0.26119(14) 0.44630(13) 0.0287(4) Uani 1 1 d . . .
H24 H 0.2206 0.1933 0.4171 0.034 Uiso 1 1 calc R . .
C25 C 0.66007(13) -0.02551(12) 0.18646(11) 0.0165(3) Uani 1 1 d . . .
C26 C 0.56229(14) 0.01725(12) 0.20040(11) 0.0184(3) Uani 1 1 d . . .
C27 C 0.46555(14) -0.00909(13) 0.14502(13) 0.0213(3) Uani 1 1 d . . .
C28 C 0.46285(14) -0.08036(13) 0.06999(12) 0.0223(4) Uani 1 1 d . . .
C29 C 0.55789(15) -0.12345(13) 0.05099(12) 0.0211(3) Uani 1 1 d . . .
C30 C 0.65240(14) -0.09552(13) 0.10860(12) 0.0195(3) Uani 1 1 d . . .
C31 C 0.87440(14) -0.05188(12) 0.23047(11) 0.0167(3) Uani 1 1 d . . .
C32 C 0.85290(13) -0.15377(13) 0.24452(11) 0.0170(3) Uani 1 1 d . . .
C33 C 0.92803(14) -0.22211(12) 0.23204(11) 0.0186(3) Uani 1 1 d . . .
C34 C 1.03278(14) -0.19096(13) 0.20451(11) 0.0193(3) Uani 1 1 d . . .
C35 C 1.06023(14) -0.09067(13) 0.19155(11) 0.0193(3) Uani 1 1 d . . .
C36 C 0.98250(14) -0.02429(12) 0.20594(11) 0.0177(3) Uani 1 1 d . . .
C37 C 0.80077(13) 0.13580(12) 0.21624(11) 0.0164(3) Uani 1 1 d . . .
C38 C 0.82479(14) 0.14636(13) 0.12672(11) 0.0179(3) Uani 1 1 d . . .
C39 C 0.82847(14) 0.23606(14) 0.08818(11) 0.0204(3) Uani 1 1 d . . .
C40 C 0.80700(15) 0.32235(13) 0.14087(12) 0.0230(4) Uani 1 1 d . . .
C41 C 0.78168(15) 0.31703(13) 0.23005(12) 0.0219(3) Uani 1 1 d . . .
C42 C 0.77963(14) 0.22568(13) 0.26585(11) 0.0190(3) Uani 1 1 d . . .
C43 C 0.76694(14) 0.02449(12) 0.36017(11) 0.0171(3) Uani 1 1 d . . .
C44 C 0.85926(14) 0.06904(12) 0.41650(11) 0.0183(3) Uani 1 1 d . . .
C45 C 0.86781(15) 0.06773(13) 0.50965(12) 0.0223(3) Uani 1 1 d . . .
C46 C 0.77923(16) 0.02061(13) 0.55145(11) 0.0225(3) Uani 1 1 d . . .
C47 C 0.68511(15) -0.02394(13) 0.49972(12) 0.0206(3) Uani 1 1 d . . .
C48 C 0.68143(14) -0.02237(13) 0.40649(11) 0.0191(3) 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'
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 N2 111.28(6) . . ?
N1 Sc1 C3 99.34(6) . . ?
N2 Sc1 C3 143.16(6) . . ?
N1 Sc1 C4 108.62(6) . . ?
N2 Sc1 C4 138.11(6) . . ?
C3 Sc1 C4 34.14(6) . . ?
N1 Sc1 C10 154.26(6) . . ?
N2 Sc1 C10 90.14(6) . . ?
C3 Sc1 C10 55.89(6) . . ?
C4 Sc1 C10 55.96(6) . . ?
N1 Sc1 C9 141.20(6) . . ?
N2 Sc1 C9 104.17(6) . . ?
C3 Sc1 C9 56.33(6) . . ?
C4 Sc1 C9 34.00(5) . . ?
C10 Sc1 C9 33.43(5) . . ?
N1 Sc1 C2 122.19(6) . . ?
N2 Sc1 C2 110.05(6) . . ?
C3 Sc1 C2 33.37(6) . . ?
C4 Sc1 C2 55.37(6) . . ?
C10 Sc1 C2 32.88(6) . . ?
C9 Sc1 C2 54.94(6) . . ?
N1 Sc1 C19 110.05(6) . . ?
N2 Sc1 C19 31.23(5) . . ?
C3 Sc1 C19 119.05(6) . . ?
C4 Sc1 C19 136.49(6) . . ?
C10 Sc1 C19 80.67(6) . . ?
C9 Sc1 C19 108.40(6) . . ?
C2 Sc1 C19 86.99(6) . . ?
N1 Sc1 Si2 35.89(4) . . ?
N2 Sc1 Si2 104.22(5) . . ?
C3 Sc1 Si2 112.62(5) . . ?
C4 Sc1 Si2 100.45(5) . . ?
C10 Sc1 Si2 153.56(4) . . ?
C9 Sc1 Si2 120.27(4) . . ?
C2 Sc1 Si2 145.47(5) . . ?
C19 Sc1 Si2 122.62(4) . . ?
Si2 N1 Si1 123.18(8) . . ?
Si2 N1 Sc1 101.29(7) . . ?
Si1 N1 Sc1 135.33(9) . . ?
C19 N2 C18 114.15(15) . . ?
C19 N2 C17 110.13(15) . . ?
C18 N2 C17 108.05(16) . . ?
C19 N2 Sc1 92.85(10) . . ?
C18 N2 Sc1 113.99(12) . . ?
C17 N2 Sc1 117.16(12) . . ?
N1 Si1 C12 111.93(9) . . ?
N1 Si1 C11 110.43(8) . . ?
C12 Si1 C11 108.91(10) . . ?
N1 Si1 C13 109.64(9) . . ?
C12 Si1 C13 107.60(9) . . ?
C11 Si1 C13 108.23(11) . . ?
N1 Si2 C14 114.81(9) . . ?
N1 Si2 C15 114.29(9) . . ?
C14 Si2 C15 109.47(10) . . ?
N1 Si2 C16 104.59(8) . . ?
C14 Si2 C16 106.18(9) . . ?
C15 Si2 C16 106.74(10) . . ?
N1 Si2 Sc1 42.83(5) . . ?
C14 Si2 Sc1 121.22(7) . . ?
C15 Si2 Sc1 129.29(8) . . ?
C16 Si2 Sc1 61.99(6) . . ?
C43 B1 C31 101.18(12) . . ?
C43 B1 C37 112.91(13) . . ?
C31 B1 C37 115.66(13) . . ?
C43 B1 C25 116.02(13) . . ?
C31 B1 C25 111.26(13) . . ?
C37 B1 C25 100.50(12) . . ?
C10 C2 C3 109.16(16) . . ?
C10 C2 C1 125.28(17) . . ?
C3 C2 C1 125.49(18) . . ?
C10 C2 Sc1 73.18(10) . . ?
C3 C2 Sc1 70.54(10) . . ?
C1 C2 Sc1 124.98(13) . . ?
C2 C3 C4 107.64(15) . . ?
C2 C3 Sc1 76.08(10) . . ?
C4 C3 Sc1 73.60(10) . . ?
C5 C4 C3 132.16(16) . . ?
C5 C4 C9 120.05(16) . . ?
C3 C4 C9 107.79(14) . . ?
C5 C4 Sc1 118.98(12) . . ?
C3 C4 Sc1 72.26(10) . . ?
C9 C4 Sc1 74.71(9) . . ?
C6 C5 C4 118.44(17) . . ?
C5 C6 C7 121.21(16) . . ?
C8 C7 C6 122.27(17) . . ?
C7 C8 C9 118.32(16) . . ?
C8 C9 C10 133.15(16) . . ?
C8 C9 C4 119.64(15) . . ?
C10 C9 C4 107.22(15) . . ?
C8 C9 Sc1 120.53(12) . . ?
C10 C9 Sc1 73.25(10) . . ?
C4 C9 Sc1 71.28(9) . . ?
C2 C10 C9 108.02(15) . . ?
C2 C10 Sc1 73.94(10) . . ?
C9 C10 Sc1 73.32(9) . . ?
C20 C19 C24 119.10(17) . . ?
C20 C19 N2 116.95(16) . . ?
C24 C19 N2 123.93(17) . . ?
C20 C19 Sc1 81.77(10) . . ?
C24 C19 Sc1 131.68(13) . . ?
N2 C19 Sc1 55.92(8) . . ?
C21 C20 C19 120.52(16) . . ?
C22 C21 C20 120.38(18) . . ?
C21 C22 C23 119.56(19) . . ?
C24 C23 C22 120.76(17) . . ?
C23 C24 C19 119.64(18) . . ?
C30 C25 C26 112.89(15) . . ?
C30 C25 B1 125.95(15) . . ?
C26 C25 B1 120.35(15) . . ?
F1 C26 C27 116.22(15) . . ?
F1 C26 C25 119.49(15) . . ?
C27 C26 C25 124.28(16) . . ?
F2 C27 C28 119.39(16) . . ?
F2 C27 C26 120.73(17) . . ?
C28 C27 C26 119.88(16) . . ?
F3 C28 C27 120.86(17) . . ?
F3 C28 C29 120.46(17) . . ?
C27 C28 C29 118.68(16) . . ?
F4 C29 C28 119.89(15) . . ?
F4 C29 C30 120.61(16) . . ?
C28 C29 C30 119.49(16) . . ?
F5 C30 C29 113.75(15) . . ?
F5 C30 C25 121.49(15) . . ?
C29 C30 C25 124.74(16) . . ?
C36 C31 C32 112.84(15) . . ?
C36 C31 B1 128.22(14) . . ?
C32 C31 B1 118.86(14) . . ?
F6 C32 C33 116.37(14) . . ?
F6 C32 C31 119.08(15) . . ?
C33 C32 C31 124.51(15) . . ?
F7 C33 C34 119.20(15) . . ?
F7 C33 C32 120.90(15) . . ?
C34 C33 C32 119.88(15) . . ?
F8 C34 C33 120.10(15) . . ?
F8 C34 C35 121.39(15) . . ?
C33 C34 C35 118.50(16) . . ?
F9 C35 C34 119.70(16) . . ?
F9 C35 C36 120.63(15) . . ?
C34 C35 C36 119.67(15) . . ?
F10 C36 C35 114.98(14) . . ?
F10 C36 C31 120.50(15) . . ?
C35 C36 C31 124.51(15) . . ?
C38 C37 C42 113.37(14) . . ?
C38 C37 B1 120.18(15) . . ?
C42 C37 B1 125.31(14) . . ?
F11 C38 C39 115.96(15) . . ?
F11 C38 C37 119.11(14) . . ?
C39 C38 C37 124.90(16) . . ?
F12 C39 C40 119.80(15) . . ?
F12 C39 C38 121.27(16) . . ?
C40 C39 C38 118.93(16) . . ?
F13 C40 C39 120.83(16) . . ?
F13 C40 C41 119.99(17) . . ?
C39 C40 C41 119.18(15) . . ?
F14 C41 C40 119.72(15) . . ?
F14 C41 C42 120.42(16) . . ?
C40 C41 C42 119.86(17) . . ?
F15 C42 C41 114.79(15) . . ?
F15 C42 C37 121.44(14) . . ?
C41 C42 C37 123.76(16) . . ?
C48 C43 C44 113.40(15) . . ?
C48 C43 B1 127.62(14) . . ?
C44 C43 B1 118.57(14) . . ?
F16 C44 C45 115.70(15) . . ?
F16 C44 C43 119.60(14) . . ?
C45 C44 C43 124.70(15) . . ?
F17 C45 C46 120.22(16) . . ?
F17 C45 C44 120.93(16) . . ?
C46 C45 C44 118.86(16) . . ?
F18 C46 C47 120.38(16) . . ?
F18 C46 C45 120.33(16) . . ?
C47 C46 C45 119.28(16) . . ?
F19 C47 C46 119.27(15) . . ?
F19 C47 C48 121.02(16) . . ?
C46 C47 C48 119.70(16) . . ?
F20 C48 C47 114.99(14) . . ?
F20 C48 C43 120.95(15) . . ?
C47 C48 C43 124.05(16) . . ?
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 2.0049(15) . ?
Sc1 N2 2.3173(16) . ?
Sc1 C3 2.4229(19) . ?
Sc1 C4 2.4404(18) . ?
Sc1 C10 2.4845(18) . ?
Sc1 C9 2.4855(18) . ?
Sc1 C2 2.4942(19) . ?
Sc1 C19 2.7944(17) . ?
Sc1 Si2 2.8923(8) . ?
Sc1 C16 2.614(2) . ?
N1 Si2 1.7289(16) . ?
N1 Si1 1.7453(16) . ?
N2 C19 1.451(2) . ?
N2 C18 1.488(3) . ?
N2 C17 1.501(3) . ?
Si1 C12 1.8623(19) . ?
Si1 C11 1.867(2) . ?
Si1 C13 1.874(2) . ?
Si2 C14 1.862(2) . ?
Si2 C15 1.864(2) . ?
Si2 C16 1.919(2) . ?
B1 C43 1.651(2) . ?
B1 C31 1.654(3) . ?
B1 C37 1.657(2) . ?
B1 C25 1.659(2) . ?
F1 C26 1.350(2) . ?
F2 C27 1.335(2) . ?
F3 C28 1.3367(19) . ?
F4 C29 1.347(2) . ?
F5 C30 1.350(2) . ?
F6 C32 1.3578(18) . ?
F7 C33 1.3537(19) . ?
F8 C34 1.3424(19) . ?
F9 C35 1.3419(18) . ?
F10 C36 1.3566(19) . ?
F11 C38 1.352(2) . ?
F12 C39 1.3423(19) . ?
F13 C40 1.3424(19) . ?
F14 C41 1.346(2) . ?
F15 C42 1.357(2) . ?
F16 C44 1.3536(18) . ?
F17 C45 1.344(2) . ?
F18 C46 1.3475(19) . ?
F19 C47 1.3460(19) . ?
F20 C48 1.3469(19) . ?
C1 C2 1.503(3) . ?
C2 C10 1.409(3) . ?
C2 C3 1.414(2) . ?
C3 C4 1.428(2) . ?
C4 C5 1.418(2) . ?
C4 C9 1.441(2) . ?
C5 C6 1.373(3) . ?
C6 C7 1.416(3) . ?
C7 C8 1.362(2) . ?
C8 C9 1.422(2) . ?
C9 C10 1.430(2) . ?
C19 C20 1.397(3) . ?
C19 C24 1.398(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.375(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.388(3) . ?
C25 C30 1.390(2) . ?
C25 C26 1.395(2) . ?
C26 C27 1.387(2) . ?
C27 C28 1.373(3) . ?
C28 C29 1.379(3) . ?
C29 C30 1.386(2) . ?
C31 C36 1.387(2) . ?
C31 C32 1.395(2) . ?
C32 C33 1.376(2) . ?
C33 C34 1.375(2) . ?
C34 C35 1.377(2) . ?
C35 C36 1.384(2) . ?
C37 C38 1.389(2) . ?
C37 C42 1.393(2) . ?
C38 C39 1.385(2) . ?
C39 C40 1.376(3) . ?
C40 C41 1.377(3) . ?
C41 C42 1.387(2) . ?
C43 C48 1.386(2) . ?
C43 C44 1.393(2) . ?
C44 C45 1.384(2) . ?
C45 C46 1.377(2) . ?
C46 C47 1.375(3) . ?
C47 C48 1.385(2) . ?
