#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/47/1514704.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_1514704
loop_
_publ_author_name
'Berkefeld, Andreas'
'Piers, Warren E.'
'Parvez, Masood'
'Castro, Ludovic'
'Maron, Laurent'
'Eisenstein, Odile'
_publ_section_title
;
 Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and
 tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation
 of carbon dioxide
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              2152
_journal_paper_doi               10.1039/c3sc50145k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C39 H33 B F15 Sc, 0.5(C6 H6)'
_chemical_formula_sum            'C42 H36 B F15 Sc'
_chemical_formula_weight         881.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5764(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9542(3)
_cell_length_b                   16.0174(5)
_cell_length_c                   17.9508(5)
_cell_measurement_reflns_used    7932
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.00
_cell_volume                     3977.16(19)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius APEX2 CCD'
_diffrn_measurement_method       ' ω and φ scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15053
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0254P)²+7.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                5592
_reflns_number_total             7787
_reflns_threshold_expression     'I > 2.0σ(I)'
_cod_data_source_file            c3sc50145k.txt
_cod_data_source_block           Compound_Ia
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1514704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sc1 Sc 0.20220(5) 0.15811(4) 0.27981(4) 0.03113(18) Uani 1 1 d .
F1 F 0.04829(13) 0.15147(12) 0.31714(10) 0.0327(5) Uani 1 1 d .
F2 F 0.07995(13) 0.14900(13) 0.17816(11) 0.0348(5) Uani 1 1 d .
F3 F -0.06851(15) 0.13710(15) 0.06218(11) 0.0461(6) Uani 1 1 d .
F4 F -0.25436(15) 0.13047(17) 0.09512(12) 0.0539(7) Uani 1 1 d .
F5 F -0.29052(14) 0.13975(15) 0.23585(12) 0.0455(6) Uani 1 1 d .
F6 F -0.06320(16) -0.00903(15) 0.37633(14) 0.0533(6) Uani 1 1 d .
F7 F -0.13835(19) -0.15929(15) 0.38654(16) 0.0670(8) Uani 1 1 d .
F8 F -0.33170(19) -0.17799(14) 0.39251(14) 0.0580(7) Uani 1 1 d .
F9 F -0.44565(16) -0.04146(15) 0.38689(15) 0.0582(7) Uani 1 1 d .
F10 F -0.37375(14) 0.11001(13) 0.37575(13) 0.0454(6) Uani 1 1 d .
F11 F -0.26913(16) 0.18213(14) 0.49505(12) 0.0449(6) Uani 1 1 d .
F12 F -0.37065(19) 0.31710(16) 0.52044(14) 0.0618(7) Uani 1 1 d .
F13 F -0.3847(2) 0.44786(16) 0.42323(15) 0.0675(8) Uani 1 1 d .
F14 F -0.2916(2) 0.44012(15) 0.29931(14) 0.0644(7) Uani 1 1 d .
F15 F -0.18916(17) 0.30859(14) 0.27243(12) 0.0508(6) Uani 1 1 d .
C1 C 0.1917(3) 0.3016(2) 0.2297(2) 0.0346(8) Uani 1 1 d .
C2 C 0.1623(3) 0.3046(2) 0.3024(2) 0.0387(9) Uani 1 1 d .
C3 C 0.2430(3) 0.2821(2) 0.3551(2) 0.0438(10) Uani 1 1 d .
C4 C 0.3229(3) 0.2673(2) 0.3153(2) 0.0421(10) Uani 1 1 d .
C5 C 0.2898(3) 0.2766(2) 0.2378(2) 0.0387(9) Uani 1 1 d .
C6 C 0.1317(3) 0.3287(3) 0.1583(2) 0.0462(10) Uani 1 1 d .
H6A H 0.1420 0.3883 0.1501 0.055 Uiso 1 1 calc R
H6B H 0.0632 0.3187 0.1621 0.055 Uiso 1 1 calc R
H6C H 0.1506 0.2967 0.1161 0.055 Uiso 1 1 calc R
C7 C 0.0673(3) 0.3358(3) 0.3210(3) 0.0553(12) Uani 1 1 d .
H7A H 0.0719 0.3957 0.3318 0.066 Uiso 1 1 calc R
H7B H 0.0504 0.3061 0.3652 0.066 Uiso 1 1 calc R
H7C H 0.0172 0.3260 0.2782 0.066 Uiso 1 1 calc R
C8 C 0.2441(4) 0.2817(3) 0.4389(2) 0.0647(14) Uani 1 1 d .
H8A H 0.2365 0.3389 0.4567 0.078 Uiso 1 1 calc R
H8B H 0.3057 0.2588 0.4629 0.078 Uiso 1 1 calc R
H8C H 0.1908 0.2471 0.4519 0.078 Uiso 1 1 calc R
C9 C 0.4264(3) 0.2607(3) 0.3515(3) 0.0636(13) Uani 1 1 d .
H9A H 0.4508 0.3164 0.3666 0.076 Uiso 1 1 calc R
H9B H 0.4659 0.2368 0.3155 0.076 Uiso 1 1 calc R
H9C H 0.4299 0.2246 0.3958 0.076 Uiso 1 1 calc R
C10 C 0.3491(3) 0.2714(3) 0.1730(2) 0.0515(11) Uani 1 1 d .
H10A H 0.3471 0.3253 0.1470 0.062 Uiso 1 1 calc R
H10B H 0.3223 0.2280 0.1378 0.062 Uiso 1 1 calc R
H10C H 0.4162 0.2576 0.1923 0.062 Uiso 1 1 calc R
C11 C 0.2161(3) 0.0235(2) 0.3431(2) 0.0345(8) Uani 1 1 d .
C12 C 0.1791(3) 0.0080(2) 0.2673(2) 0.0359(9) Uani 1 1 d .
C13 C 0.2517(3) 0.0299(2) 0.2224(2) 0.0374(9) Uani 1 1 d .
C14 C 0.3338(3) 0.0573(2) 0.2703(2) 0.0368(9) Uani 1 1 d .
C15 C 0.3115(3) 0.0544(2) 0.3452(2) 0.0375(9) Uani 1 1 d .
C16 C 0.1688(3) 0.0064(3) 0.4121(2) 0.0444(10) Uani 1 1 d .
H16A H 0.2087 -0.0326 0.4449 0.053 Uiso 1 1 calc R
H16B H 0.1048 -0.0182 0.3973 0.053 Uiso 1 1 calc R
H16C H 0.1620 0.0588 0.4391 0.053 Uiso 1 1 calc R
C17 C 0.0835(3) -0.0318(2) 0.2391(2) 0.0449(10) Uani 1 1 d .
H17A H 0.0913 -0.0926 0.2376 0.054 Uiso 1 1 calc R
H17B H 0.0608 -0.0112 0.1884 0.054 Uiso 1 1 calc R
H17C H 0.0361 -0.0176 0.2728 0.054 Uiso 1 1 calc R
C18 C 0.2446(3) 0.0192(3) 0.1386(2) 0.0482(10) Uani 1 1 d .
H18A H 0.2626 -0.0380 0.1271 0.058 Uiso 1 1 calc R
H18B H 0.2884 0.0586 0.1185 0.058 Uiso 1 1 calc R
H18C H 0.1781 0.0301 0.1157 0.058 Uiso 1 1 calc R
C19 C 0.4320(3) 0.0732(3) 0.2462(2) 0.0472(10) Uani 1 1 d .
H19A H 0.4661 0.0201 0.2432 0.057 Uiso 1 1 calc R
H19B H 0.4696 0.1096 0.2830 0.057 Uiso 1 1 calc R
H19C H 0.4240 0.1003 0.1968 0.057 Uiso 1 1 calc R
C20 C 0.3793(3) 0.0662(3) 0.4177(2) 0.0452(10) Uani 1 1 d .
H20A H 0.3889 0.0126 0.4440 0.054 Uiso 1 1 calc R
H20B H 0.3513 0.1065 0.4497 0.054 Uiso 1 1 calc R
H20C H 0.4417 0.0871 0.4061 0.054 Uiso 1 1 calc R
C21 C -0.0660(3) 0.1614(2) 0.43980(19) 0.0367(9) Uani 1 1 d .
H21A H -0.0904 0.1609 0.4886 0.044 Uiso 1 1 calc R
H21B H -0.0324 0.2141 0.4337 0.044 Uiso 1 1 calc R
H21C H -0.0211 0.1147 0.4374 0.044 Uiso 1 1 calc R
C22 C -0.1253(2) 0.1477(2) 0.28631(19) 0.0297(8) Uani 1 1 d .
C23 C -0.0347(2) 0.1491(2) 0.26455(18) 0.0285(7) Uani 1 1 d .
C24 C -0.0149(2) 0.1474(2) 0.19175(19) 0.0296(8) Uani 1 1 d .
C25 C -0.0876(3) 0.1403(2) 0.13309(19) 0.0335(8) Uani 1 1 d .
C26 C -0.1807(3) 0.1369(2) 0.1505(2) 0.0366(9) Uani 1 1 d .
C27 C -0.1967(2) 0.1409(2) 0.2244(2) 0.0338(8) Uani 1 1 d .
C28 C -0.2121(2) 0.0605(2) 0.37931(18) 0.0300(8) Uani 1 1 d .
C29 C -0.1593(3) -0.0126(2) 0.3813(2) 0.0361(9) Uani 1 1 d .
C30 C -0.1959(3) -0.0917(2) 0.3858(2) 0.0409(9) Uani 1 1 d .
C31 C -0.2926(3) -0.1016(2) 0.3880(2) 0.0406(9) Uani 1 1 d .
C32 C -0.3498(3) -0.0327(2) 0.3849(2) 0.0374(9) Uani 1 1 d .
C33 C -0.3103(3) 0.0462(2) 0.3805(2) 0.0350(9) Uani 1 1 d .
C34 C -0.2259(2) 0.2346(2) 0.38059(19) 0.0309(8) Uani 1 1 d .
C35 C -0.2728(3) 0.2447(2) 0.4436(2) 0.0362(9) Uani 1 1 d .
C36 C -0.3259(3) 0.3138(3) 0.4585(2) 0.0428(10) Uani 1 1 d .
C37 C -0.3336(3) 0.3801(3) 0.4098(2) 0.0463(10) Uani 1 1 d .
C38 C -0.2867(3) 0.3751(2) 0.3472(2) 0.0442(10) Uani 1 1 d .
C39 C -0.2343(3) 0.3045(2) 0.3347(2) 0.0367(9) Uani 1 1 d .
C40 C 0.5197(5) 0.0720(5) 0.0405(4) 0.0909(19) Uani 1 1 d .
H40 H 0.5340 0.1215 0.0689 0.109 Uiso 1 1 calc R
C41 C 0.5702(4) -0.0003(5) 0.0595(4) 0.100(2) Uani 1 1 d .
H41 H 0.6194 -0.0003 0.1014 0.120 Uiso 1 1 calc R
C42 C 0.5512(4) -0.0719(5) 0.0194(4) 0.092(2) Uani 1 1 d .
H42 H 0.5869 -0.1213 0.0331 0.111 Uiso 1 1 calc R
B1 B -0.1564(3) 0.1519(3) 0.3726(2) 0.0299(9) 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'
F F 0.0171 0.0103 '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'
Sc Sc 0.2519 0.3716 '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
F2 Sc1 F1 67.43(7) . .
F2 Sc1 C3 125.47(12) . .
F1 Sc1 C3 91.98(11) . .
F2 Sc1 C5 98.76(11) . .
F1 Sc1 C5 130.07(11) . .
C3 Sc1 C5 56.14(13) . .
F2 Sc1 C12 77.95(10) . .
F1 Sc1 C12 82.28(10) . .
C3 Sc1 C12 151.52(14) . .
C5 Sc1 C12 144.03(13) . .
F2 Sc1 C11 108.37(10) . .
F1 Sc1 C11 81.10(10) . .
C3 Sc1 C11 117.82(13) . .
C5 Sc1 C11 145.52(13) . .
C12 Sc1 C11 33.78(12) . .
F2 Sc1 C13 80.52(10) . .
F1 Sc1 C13 113.95(11) . .
C3 Sc1 C13 149.97(14) . .
C5 Sc1 C13 110.13(13) . .
C12 Sc1 C13 33.91(12) . .
C11 Sc1 C13 56.07(12) . .
F2 Sc1 C15 132.68(11) . .
F1 Sc1 C15 111.69(10) . .
C3 Sc1 C15 101.71(14) . .
C5 Sc1 C15 111.83(13) . .
C12 Sc1 C15 55.96(12) . .
C11 Sc1 C15 33.71(12) . .
C13 Sc1 C15 55.80(12) . .
F2 Sc1 C4 130.86(11) . .
F1 Sc1 C4 125.74(11) . .
C3 Sc1 C4 33.87(13) . .
C5 Sc1 C4 33.66(13) . .
C12 Sc1 C4 143.78(13) . .
C11 Sc1 C4 120.02(13) . .
C13 Sc1 C4 119.11(14) . .
C15 Sc1 C4 89.78(13) . .
F2 Sc1 C2 91.75(11) . .
F1 Sc1 C2 76.09(10) . .
C3 Sc1 C2 33.74(13) . .
C5 Sc1 C2 55.90(13) . .
C12 Sc1 C2 158.27(13) . .
C11 Sc1 C2 140.81(13) . .
C13 Sc1 C2 163.07(13) . .
C15 Sc1 C2 135.18(13) . .
C4 Sc1 C2 55.90(13) . .
F2 Sc1 C1 76.75(10) . .
F1 Sc1 C1 97.73(10) . .
C3 Sc1 C1 55.83(13) . .
C5 Sc1 C1 33.60(12) . .
C12 Sc1 C1 152.49(13) . .
C11 Sc1 C1 173.60(13) . .
C13 Sc1 C1 129.59(13) . .
C15 Sc1 C1 144.20(13) . .
C4 Sc1 C1 55.68(12) . .
C2 Sc1 C1 33.49(12) . .
F2 Sc1 C14 112.25(10) . .
F1 Sc1 C14 135.30(11) . .
C3 Sc1 C14 116.89(14) . .
C5 Sc1 C14 94.61(13) . .
C12 Sc1 C14 55.78(12) . .
C11 Sc1 C14 55.82(12) . .
C13 Sc1 C14 33.34(12) . .
C15 Sc1 C14 33.61(12) . .
C4 Sc1 C14 89.58(13) . .
C2 Sc1 C14 145.38(13) . .
C1 Sc1 C14 126.43(13) . .
C23 F1 Sc1 121.33(18) . .
C24 F2 Sc1 118.90(18) . .
C5 C1 C2 107.9(3) . .
C5 C1 C6 126.4(3) . .
C2 C1 C6 125.4(4) . .
C5 C1 Sc1 71.8(2) . .
C2 C1 Sc1 72.9(2) . .
C6 C1 Sc1 125.5(2) . .
C3 C2 C1 107.8(3) . .
C3 C2 C7 125.8(4) . .
C1 C2 C7 126.1(4) . .
C3 C2 Sc1 72.0(2) . .
C1 C2 Sc1 73.6(2) . .
C7 C2 Sc1 125.6(3) . .
C2 C3 C4 108.3(3) . .
C2 C3 C8 124.9(4) . .
C4 C3 C8 126.7(4) . .
C2 C3 Sc1 74.3(2) . .
C4 C3 Sc1 74.1(2) . .
C8 C3 Sc1 121.6(3) . .
C5 C4 C3 107.4(3) . .
C5 C4 C9 127.0(4) . .
C3 C4 C9 124.5(4) . .
C5 C4 Sc1 72.3(2) . .
C3 C4 Sc1 72.1(2) . .
C9 C4 Sc1 130.4(3) . .
C4 C5 C1 108.5(3) . .
C4 C5 C10 127.5(4) . .
C1 C5 C10 123.7(3) . .
C4 C5 Sc1 74.0(2) . .
C1 C5 Sc1 74.6(2) . .
C10 C5 Sc1 122.9(3) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C15 108.1(3) . .
C12 C11 C16 128.1(3) . .
C15 C11 C16 123.7(3) . .
C12 C11 Sc1 73.1(2) . .
C15 C11 Sc1 73.7(2) . .
C16 C11 Sc1 122.0(3) . .
C11 C12 C13 107.8(3) . .
C11 C12 C17 126.4(3) . .
C13 C12 C17 125.6(3) . .
C11 C12 Sc1 73.2(2) . .
C13 C12 Sc1 73.3(2) . .
C17 C12 Sc1 123.5(2) . .
C14 C13 C12 108.3(3) . .
C14 C13 C18 126.0(4) . .
C12 C13 C18 125.5(4) . .
C14 C13 Sc1 74.5(2) . .
C12 C13 Sc1 72.8(2) . .
C18 C13 Sc1 122.3(3) . .
C13 C14 C15 107.9(3) . .
C13 C14 C19 124.9(3) . .
C15 C14 C19 126.5(3) . .
C13 C14 Sc1 72.2(2) . .
C15 C14 Sc1 72.4(2) . .
C19 C14 Sc1 128.3(3) . .
C11 C15 C14 108.0(3) . .
C11 C15 C20 123.1(3) . .
C14 C15 C20 128.2(3) . .
C11 C15 Sc1 72.6(2) . .
C14 C15 Sc1 74.0(2) . .
C20 C15 Sc1 127.3(3) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
B1 C21 H21A 109.5 . .
B1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
B1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 111.2(3) . .
C23 C22 B1 128.9(3) . .
C27 C22 B1 119.9(3) . .
C24 C23 C22 125.5(3) . .
C24 C23 F1 113.1(3) . .
C22 C23 F1 121.5(3) . .
C25 C24 C23 120.9(3) . .
C25 C24 F2 119.9(3) . .
C23 C24 F2 119.2(3) . .
F3 C25 C24 121.1(3) . .
F3 C25 C26 121.9(3) . .
C24 C25 C26 117.0(3) . .
F4 C26 C27 121.0(3) . .
F4 C26 C25 119.3(3) . .
C27 C26 C25 119.7(3) . .
F5 C27 C26 115.4(3) . .
F5 C27 C22 118.9(3) . .
C26 C27 C22 125.6(3) . .
C29 C28 C33 112.6(3) . .
C29 C28 B1 119.5(3) . .
C33 C28 B1 127.9(3) . .
F6 C29 C30 114.9(3) . .
F6 C29 C28 119.5(3) . .
C30 C29 C28 125.6(3) . .
F7 C30 C31 119.8(4) . .
F7 C30 C29 121.1(3) . .
C31 C30 C29 119.0(4) . .
F8 C31 C32 120.0(4) . .
F8 C31 C30 121.1(4) . .
C32 C31 C30 118.9(4) . .
F9 C32 C31 119.6(3) . .
F9 C32 C33 120.0(3) . .
C31 C32 C33 120.5(3) . .
F10 C33 C32 115.6(3) . .
F10 C33 C28 121.0(3) . .
C32 C33 C28 123.4(3) . .
C39 C34 C35 112.2(3) . .
C39 C34 B1 126.8(3) . .
C35 C34 B1 120.4(3) . .
F11 C35 C36 115.7(3) . .
F11 C35 C34 119.2(3) . .
C36 C35 C34 125.1(3) . .
F12 C36 C37 119.3(4) . .
F12 C36 C35 120.8(3) . .
C37 C36 C35 119.8(4) . .
F13 C37 C36 120.9(4) . .
F13 C37 C38 121.0(4) . .
C36 C37 C38 118.1(4) . .
F14 C38 C37 119.2(4) . .
F14 C38 C39 120.9(4) . .
C37 C38 C39 119.9(4) . .
F15 C39 C38 114.1(3) . .
F15 C39 C34 121.1(3) . .
C38 C39 C34 124.8(3) . .
C42 C40 C41 119.3(7) 3_655 .
C42 C40 H40 120.3 3_655 .
C41 C40 H40 120.3 . .
C42 C41 C40 121.3(6) . .
C42 C41 H41 119.3 . .
C40 C41 H41 119.3 . .
C41 C42 C40 119.3(6) . 3_655
C41 C42 H42 120.3 . .
C40 C42 H42 120.3 3_655 .
C21 B1 C34 105.4(3) . .
C21 B1 C22 114.8(3) . .
C34 B1 C22 109.9(3) . .
C21 B1 C28 110.5(3) . .
C34 B1 C28 114.3(3) . .
C22 B1 C28 102.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 F2 2.332(2) .
Sc1 F1 2.3350(19) .
Sc1 C3 2.428(4) .
Sc1 C5 2.431(4) .
Sc1 C12 2.432(4) .
Sc1 C11 2.433(4) .
Sc1 C13 2.438(4) .
Sc1 C15 2.448(4) .
Sc1 C4 2.453(4) .
Sc1 C2 2.457(4) .
Sc1 C1 2.466(4) .
Sc1 C14 2.468(4) .
F1 C23 1.395(4) .
F2 C24 1.377(4) .
F3 C25 1.335(4) .
F4 C26 1.337(4) .
F5 C27 1.352(4) .
F6 C29 1.357(4) .
F7 C30 1.346(4) .
F8 C31 1.347(4) .
F9 C32 1.350(4) .
F10 C33 1.347(4) .
F11 C35 1.359(4) .
F12 C36 1.346(4) .
F13 C37 1.338(4) .
F14 C38 1.346(4) .
F15 C39 1.355(4) .
C1 C5 1.416(5) .
C1 C2 1.418(5) .
C1 C6 1.499(5) .
C2 C3 1.418(6) .
C2 C7 1.496(5) .
C3 C4 1.422(6) .
C3 C8 1.503(6) .
C4 C5 1.414(5) .
C4 C9 1.507(6) .
C5 C10 1.517(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
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 C12 1.414(5) .
C11 C15 1.415(5) .
C11 C16 1.503(5) .
C12 C13 1.420(5) .
C12 C17 1.505(5) .
C13 C14 1.408(5) .
C13 C18 1.503(5) .
C14 C15 1.422(5) .
C14 C19 1.512(5) .
C15 C20 1.516(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 B1 1.633(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.372(5) .
C22 C27 1.395(5) .
C22 B1 1.665(5) .
C23 C24 1.371(5) .
C24 C25 1.367(5) .
C25 C26 1.377(5) .
C26 C27 1.375(5) .
C28 C29 1.381(5) .
C28 C33 1.391(5) .
C28 B1 1.669(5) .
C29 C30 1.373(5) .
C30 C31 1.365(5) .
C31 C32 1.358(5) .
C32 C33 1.386(5) .
C34 C39 1.387(5) .
C34 C35 1.389(5) .
C34 B1 1.658(5) .
C35 C36 1.377(5) .
C36 C37 1.371(6) .
C37 C38 1.377(6) .
C38 C39 1.380(5) .
C40 C42 1.361(8) 3_655
C40 C41 1.376(9) .
C40 H40 0.9500 .
C41 C42 1.361(9) .
C41 H41 0.9500 .
C42 C40 1.361(8) 3_655
C42 H42 0.9500 .
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_4
F2 Sc1 F1 C23 -2.6(2) . .
C3 Sc1 F1 C23 125.4(2) . .
C5 Sc1 F1 C23 79.7(2) . .
C12 Sc1 F1 C23 -82.7(2) . .
C11 Sc1 F1 C23 -116.8(2) . .
C13 Sc1 F1 C23 -70.2(2) . .
C15 Sc1 F1 C23 -131.2(2) . .
C4 Sc1 F1 C23 122.5(2) . .
C2 Sc1 F1 C23 95.3(2) . .
C1 Sc1 F1 C23 69.6(2) . .
C14 Sc1 F1 C23 -101.9(2) . .
F1 Sc1 F2 C24 2.1(2) . .
C3 Sc1 F2 C24 -73.4(2) . .
C5 Sc1 F2 C24 -127.8(2) . .
C12 Sc1 F2 C24 88.6(2) . .
C11 Sc1 F2 C24 73.7(2) . .
C13 Sc1 F2 C24 123.1(2) . .
C15 Sc1 F2 C24 101.4(2) . .
C4 Sc1 F2 C24 -116.4(2) . .
C2 Sc1 F2 C24 -72.1(2) . .
C1 Sc1 F2 C24 -102.3(2) . .
C14 Sc1 F2 C24 133.5(2) . .
F2 Sc1 C1 C5 -129.6(2) . .
F1 Sc1 C1 C5 165.9(2) . .
C3 Sc1 C1 C5 78.7(2) . .
C12 Sc1 C1 C5 -106.0(3) . .
C13 Sc1 C1 C5 -64.1(3) . .
C15 Sc1 C1 C5 20.2(3) . .
C4 Sc1 C1 C5 37.5(2) . .
C2 Sc1 C1 C5 116.0(3) . .
C14 Sc1 C1 C5 -21.5(3) . .
F2 Sc1 C1 C2 114.4(2) . .
F1 Sc1 C1 C2 49.8(2) . .
C3 Sc1 C1 C2 -37.3(2) . .
C5 Sc1 C1 C2 -116.0(3) . .
C12 Sc1 C1 C2 137.9(3) . .
C13 Sc1 C1 C2 179.9(2) . .
C15 Sc1 C1 C2 -95.8(3) . .
C4 Sc1 C1 C2 -78.6(2) . .
C14 Sc1 C1 C2 -137.6(2) . .
F2 Sc1 C1 C6 -7.3(3) . .
F1 Sc1 C1 C6 -71.9(3) . .
C3 Sc1 C1 C6 -159.0(4) . .
C5 Sc1 C1 C6 122.2(4) . .
C12 Sc1 C1 C6 16.2(5) . .
C13 Sc1 C1 C6 58.2(4) . .
C15 Sc1 C1 C6 142.4(3) . .
C4 Sc1 C1 C6 159.7(4) . .
C2 Sc1 C1 C6 -121.7(4) . .
C14 Sc1 C1 C6 100.7(3) . .
C5 C1 C2 C3 0.6(4) . .
C6 C1 C2 C3 -173.9(3) . .
Sc1 C1 C2 C3 64.3(3) . .
C5 C1 C2 C7 173.8(4) . .
C6 C1 C2 C7 -0.6(6) . .
Sc1 C1 C2 C7 -122.4(4) . .
C5 C1 C2 Sc1 -63.8(3) . .
C6 C1 C2 Sc1 121.8(4) . .
F2 Sc1 C2 C3 -178.0(2) . .
F1 Sc1 C2 C3 115.8(2) . .
C5 Sc1 C2 C3 -78.6(2) . .
C12 Sc1 C2 C3 121.2(4) . .
C11 Sc1 C2 C3 59.6(3) . .
C13 Sc1 C2 C3 -115.7(5) . .
C15 Sc1 C2 C3 8.9(3) . .
C4 Sc1 C2 C3 -37.7(2) . .
C1 Sc1 C2 C3 -115.5(3) . .
C14 Sc1 C2 C3 -42.7(3) . .
F2 Sc1 C2 C1 -62.5(2) . .
F1 Sc1 C2 C1 -128.7(2) . .
C3 Sc1 C2 C1 115.5(3) . .
C5 Sc1 C2 C1 36.9(2) . .
C12 Sc1 C2 C1 -123.3(4) . .
C11 Sc1 C2 C1 175.1(2) . .
C13 Sc1 C2 C1 -0.2(6) . .
C15 Sc1 C2 C1 124.4(2) . .
C4 Sc1 C2 C1 77.8(2) . .
C14 Sc1 C2 C1 72.8(3) . .
F2 Sc1 C2 C7 60.5(3) . .
F1 Sc1 C2 C7 -5.8(3) . .
C3 Sc1 C2 C7 -121.5(4) . .
C5 Sc1 C2 C7 159.9(4) . .
C12 Sc1 C2 C7 -0.3(6) . .
C11 Sc1 C2 C7 -62.0(4) . .
C13 Sc1 C2 C7 122.7(5) . .
C15 Sc1 C2 C7 -112.7(4) . .
C4 Sc1 C2 C7 -159.2(4) . .
C1 Sc1 C2 C7 123.0(4) . .
C14 Sc1 C2 C7 -164.2(3) . .
C1 C2 C3 C4 1.4(4) . .
C7 C2 C3 C4 -171.8(4) . .
Sc1 C2 C3 C4 66.8(3) . .
C1 C2 C3 C8 176.7(4) . .
C7 C2 C3 C8 3.5(6) . .
Sc1 C2 C3 C8 -117.9(4) . .
C1 C2 C3 Sc1 -65.4(3) . .
C7 C2 C3 Sc1 121.3(4) . .
F2 Sc1 C3 C2 2.5(3) . .
F1 Sc1 C3 C2 -61.0(2) . .
C5 Sc1 C3 C2 77.8(2) . .
C12 Sc1 C3 C2 -138.4(3) . .
C11 Sc1 C3 C2 -142.0(2) . .
C13 Sc1 C3 C2 148.4(3) . .
C15 Sc1 C3 C2 -173.6(2) . .
C4 Sc1 C3 C2 114.8(3) . .
C1 Sc1 C3 C2 37.0(2) . .
C14 Sc1 C3 C2 154.4(2) . .
F2 Sc1 C3 C4 -112.3(2) . .
F1 Sc1 C3 C4 -175.8(2) . .
C5 Sc1 C3 C4 -37.0(2) . .
C12 Sc1 C3 C4 106.8(3) . .
C11 Sc1 C3 C4 103.2(2) . .
C13 Sc1 C3 C4 33.6(4) . .
C15 Sc1 C3 C4 71.6(2) . .
C2 Sc1 C3 C4 -114.8(3) . .
C1 Sc1 C3 C4 -77.8(2) . .
C14 Sc1 C3 C4 39.6(3) . .
F2 Sc1 C3 C8 124.1(3) . .
F1 Sc1 C3 C8 60.6(4) . .
C5 Sc1 C3 C8 -160.6(4) . .
C12 Sc1 C3 C8 -16.8(5) . .
C11 Sc1 C3 C8 -20.3(4) . .
C13 Sc1 C3 C8 -90.0(4) . .
C15 Sc1 C3 C8 -52.0(4) . .
C4 Sc1 C3 C8 -123.6(5) . .
C2 Sc1 C3 C8 121.6(5) . .
C1 Sc1 C3 C8 158.6(4) . .
C14 Sc1 C3 C8 -83.9(4) . .
C2 C3 C4 C5 -2.8(4) . .
C8 C3 C4 C5 -178.0(4) . .
Sc1 C3 C4 C5 64.1(3) . .
C2 C3 C4 C9 165.8(4) . .
C8 C3 C4 C9 -9.4(7) . .
Sc1 C3 C4 C9 -127.2(4) . .
C2 C3 C4 Sc1 -67.0(3) . .
C8 C3 C4 Sc1 117.8(4) . .
F2 Sc1 C4 C5 -20.7(3) . .
F1 Sc1 C4 C5 -110.5(2) . .
C3 Sc1 C4 C5 -115.7(3) . .
C12 Sc1 C4 C5 114.9(3) . .
C11 Sc1 C4 C5 148.2(2) . .
C13 Sc1 C4 C5 82.8(2) . .
C15 Sc1 C4 C5 132.6(2) . .
C2 Sc1 C4 C5 -78.2(2) . .
C1 Sc1 C4 C5 -37.4(2) . .
C14 Sc1 C4 C5 99.0(2) . .
F2 Sc1 C4 C3 95.0(2) . .
F1 Sc1 C4 C3 5.2(3) . .
C5 Sc1 C4 C3 115.7(3) . .
C12 Sc1 C4 C3 -129.4(3) . .
C11 Sc1 C4 C3 -96.1(2) . .
C13 Sc1 C4 C3 -161.5(2) . .
C15 Sc1 C4 C3 -111.7(2) . .
C2 Sc1 C4 C3 37.5(2) . .
C1 Sc1 C4 C3 78.3(2) . .
C14 Sc1 C4 C3 -145.3(2) . .
F2 Sc1 C4 C9 -144.5(4) . .
F1 Sc1 C4 C9 125.6(4) . .
C3 Sc1 C4 C9 120.4(5) . .
C5 Sc1 C4 C9 -123.9(5) . .
C12 Sc1 C4 C9 -9.0(5) . .
C11 Sc1 C4 C9 24.3(5) . .
C13 Sc1 C4 C9 -41.1(4) . .
C15 Sc1 C4 C9 8.7(4) . .
C2 Sc1 C4 C9 158.0(5) . .
C1 Sc1 C4 C9 -161.3(5) . .
C14 Sc1 C4 C9 -24.9(4) . .
C3 C4 C5 C1 3.2(4) . .
C9 C4 C5 C1 -165.1(4) . .
Sc1 C4 C5 C1 67.2(3) . .
C3 C4 C5 C10 176.6(4) . .
C9 C4 C5 C10 8.3(7) . .
Sc1 C4 C5 C10 -119.5(4) . .
C3 C4 C5 Sc1 -64.0(3) . .
C9 C4 C5 Sc1 127.7(4) . .
C2 C1 C5 C4 -2.3(4) . .
C6 C1 C5 C4 172.0(3) . .
Sc1 C1 C5 C4 -66.8(3) . .
C2 C1 C5 C10 -176.0(4) . .
C6 C1 C5 C10 -1.7(6) . .
Sc1 C1 C5 C10 119.5(4) . .
C2 C1 C5 Sc1 64.5(3) . .
C6 C1 C5 Sc1 -121.2(4) . .
F2 Sc1 C5 C4 164.3(2) . .
F1 Sc1 C5 C4 96.5(2) . .
C3 Sc1 C5 C4 37.2(2) . .
C12 Sc1 C5 C4 -114.1(3) . .
C11 Sc1 C5 C4 -53.7(3) . .
C13 Sc1 C5 C4 -112.6(2) . .
C15 Sc1 C5 C4 -52.5(3) . .
C2 Sc1 C5 C4 78.2(2) . .
C1 Sc1 C5 C4 115.0(3) . .
C14 Sc1 C5 C4 -82.3(2) . .
F2 Sc1 C5 C1 49.4(2) . .
F1 Sc1 C5 C1 -18.4(3) . .
C3 Sc1 C5 C1 -77.7(2) . .
C12 Sc1 C5 C1 130.9(2) . .
C11 Sc1 C5 C1 -168.7(2) . .
C13 Sc1 C5 C1 132.4(2) . .
C15 Sc1 C5 C1 -167.4(2) . .
C4 Sc1 C5 C1 -115.0(3) . .
C2 Sc1 C5 C1 -36.8(2) . .
C14 Sc1 C5 C1 162.8(2) . .
F2 Sc1 C5 C10 -71.0(3) . .
F1 Sc1 C5 C10 -138.8(3) . .
C3 Sc1 C5 C10 161.8(4) . .
C12 Sc1 C5 C10 10.5(4) . .
C11 Sc1 C5 C10 70.9(4) . .
C13 Sc1 C5 C10 12.0(3) . .
C15 Sc1 C5 C10 72.2(3) . .
C4 Sc1 C5 C10 124.6(4) . .
C2 Sc1 C5 C10 -157.2(4) . .
C1 Sc1 C5 C10 -120.4(4) . .
C14 Sc1 C5 C10 42.4(3) . .
F2 Sc1 C11 C12 26.9(2) . .
F1 Sc1 C11 C12 89.4(2) . .
C3 Sc1 C11 C12 176.9(2) . .
C5 Sc1 C11 C12 -113.2(3) . .
C13 Sc1 C11 C12 -37.5(2) . .
C15 Sc1 C11 C12 -115.3(3) . .
C4 Sc1 C11 C12 -144.3(2) . .
C2 Sc1 C11 C12 144.1(2) . .
C14 Sc1 C11 C12 -78.0(2) . .
F2 Sc1 C11 C15 142.1(2) . .
F1 Sc1 C11 C15 -155.3(2) . .
C3 Sc1 C11 C15 -67.8(2) . .
C5 Sc1 C11 C15 2.0(3) . .
C12 Sc1 C11 C15 115.3(3) . .
C13 Sc1 C11 C15 77.7(2) . .
C4 Sc1 C11 C15 -29.0(3) . .
C2 Sc1 C11 C15 -100.6(3) . .
C14 Sc1 C11 C15 37.2(2) . .
F2 Sc1 C11 C16 -97.9(3) . .
F1 Sc1 C11 C16 -35.4(3) . .
C3 Sc1 C11 C16 52.2(3) . .
C5 Sc1 C11 C16 122.0(3) . .
C12 Sc1 C11 C16 -124.8(4) . .
C13 Sc1 C11 C16 -162.3(4) . .
C15 Sc1 C11 C16 120.0(4) . .
C4 Sc1 C11 C16 91.0(3) . .
C2 Sc1 C11 C16 19.4(4) . .
C14 Sc1 C11 C16 157.2(4) . .
C15 C11 C12 C13 -0.3(4) . .
C16 C11 C12 C13 -176.7(4) . .
Sc1 C11 C12 C13 65.6(3) . .
C15 C11 C12 C17 174.5(3) . .
C16 C11 C12 C17 -1.8(6) . .
Sc1 C11 C12 C17 -119.5(4) . .
C15 C11 C12 Sc1 -66.0(3) . .
C16 C11 C12 Sc1 117.7(4) . .
F2 Sc1 C12 C11 -154.0(2) . .
F1 Sc1 C12 C11 -85.5(2) . .
C3 Sc1 C12 C11 -5.7(4) . .
C5 Sc1 C12 C11 117.7(3) . .
C13 Sc1 C12 C11 115.1(3) . .
C15 Sc1 C12 C11 37.3(2) . .
C4 Sc1 C12 C11 58.8(3) . .
C2 Sc1 C12 C11 -90.8(4) . .
C1 Sc1 C12 C11 -177.4(2) . .
C14 Sc1 C12 C11 78.2(2) . .
F2 Sc1 C12 C13 90.9(2) . .
F1 Sc1 C12 C13 159.4(2) . .
C3 Sc1 C12 C13 -120.8(3) . .
C5 Sc1 C12 C13 2.6(3) . .
C11 Sc1 C12 C13 -115.1(3) . .
C15 Sc1 C12 C13 -77.8(2) . .
C4 Sc1 C12 C13 -56.3(3) . .
C2 Sc1 C12 C13 154.1(3) . .
C1 Sc1 C12 C13 67.5(3) . .
C14 Sc1 C12 C13 -36.9(2) . .
F2 Sc1 C12 C17 -31.1(3) . .
F1 Sc1 C12 C17 37.4(3) . .
C3 Sc1 C12 C17 117.2(4) . .
C5 Sc1 C12 C17 -119.4(3) . .
C11 Sc1 C12 C17 122.9(4) . .
C13 Sc1 C12 C17 -122.0(4) . .
C15 Sc1 C12 C17 160.2(4) . .
C4 Sc1 C12 C17 -178.3(3) . .
C2 Sc1 C12 C17 32.1(6) . .
C1 Sc1 C12 C17 -54.5(5) . .
C14 Sc1 C12 C17 -158.9(4) . .
C11 C12 C13 C14 1.1(4) . .
C17 C12 C13 C14 -173.9(3) . .
Sc1 C12 C13 C14 66.6(3) . .
C11 C12 C13 C18 176.7(3) . .
C17 C12 C13 C18 1.8(6) . .
Sc1 C12 C13 C18 -117.8(4) . .
C11 C12 C13 Sc1 -65.5(3) . .
C17 C12 C13 Sc1 119.5(4) . .
F2 Sc1 C13 C14 162.3(2) . .
F1 Sc1 C13 C14 -137.7(2) . .
C3 Sc1 C13 C14 9.8(4) . .
C5 Sc1 C13 C14 66.3(2) . .
C12 Sc1 C13 C14 -115.3(3) . .
C11 Sc1 C13 C14 -77.9(2) . .
C15 Sc1 C13 C14 -36.9(2) . .
C4 Sc1 C13 C14 30.5(3) . .
C2 Sc1 C13 C14 98.5(5) . .
C1 Sc1 C13 C14 98.3(2) . .
F2 Sc1 C13 C12 -82.5(2) . .
F1 Sc1 C13 C12 -22.5(2) . .
C3 Sc1 C13 C12 125.1(3) . .
C5 Sc1 C13 C12 -178.4(2) . .
C11 Sc1 C13 C12 37.4(2) . .
C15 Sc1 C13 C12 78.3(2) . .
C4 Sc1 C13 C12 145.8(2) . .
C2 Sc1 C13 C12 -146.2(4) . .
C1 Sc1 C13 C12 -146.4(2) . .
C14 Sc1 C13 C12 115.3(3) . .
F2 Sc1 C13 C18 39.1(3) . .
F1 Sc1 C13 C18 99.1(3) . .
C3 Sc1 C13 C18 -113.3(4) . .
C5 Sc1 C13 C18 -56.8(3) . .
C12 Sc1 C13 C18 121.6(4) . .
C11 Sc1 C13 C18 159.0(4) . .
C15 Sc1 C13 C18 -160.1(4) . .
C4 Sc1 C13 C18 -92.6(3) . .
C2 Sc1 C13 C18 -24.6(6) . .
C1 Sc1 C13 C18 -24.8(4) . .
C14 Sc1 C13 C18 -123.1(4) . .
C12 C13 C14 C15 -1.4(4) . .
C18 C13 C14 C15 -177.0(4) . .
Sc1 C13 C14 C15 64.1(3) . .
C12 C13 C14 C19 169.8(3) . .
C18 C13 C14 C19 -5.8(6) . .
Sc1 C13 C14 C19 -124.7(4) . .
C12 C13 C14 Sc1 -65.5(3) . .
C18 C13 C14 Sc1 118.9(4) . .
F2 Sc1 C14 C13 -18.9(2) . .
F1 Sc1 C14 C13 60.9(3) . .
C3 Sc1 C14 C13 -174.5(2) . .
C5 Sc1 C14 C13 -120.4(2) . .
C12 Sc1 C14 C13 37.6(2) . .
C11 Sc1 C14 C13 78.7(2) . .
C15 Sc1 C14 C13 116.1(3) . .
C4 Sc1 C14 C13 -153.7(2) . .
C2 Sc1 C14 C13 -149.5(2) . .
C1 Sc1 C14 C13 -108.6(2) . .
F2 Sc1 C14 C15 -135.0(2) . .
F1 Sc1 C14 C15 -55.2(3) . .
C3 Sc1 C14 C15 69.4(3) . .
C5 Sc1 C14 C15 123.5(2) . .
C12 Sc1 C14 C15 -78.5(2) . .
C11 Sc1 C14 C15 -37.4(2) . .
C13 Sc1 C14 C15 -116.1(3) . .
C4 Sc1 C14 C15 90.2(2) . .
C2 Sc1 C14 C15 94.4(3) . .
C1 Sc1 C14 C15 135.3(2) . .
F2 Sc1 C14 C19 101.9(3) . .
F1 Sc1 C14 C19 -178.3(3) . .
C3 Sc1 C14 C19 -53.7(4) . .
C5 Sc1 C14 C19 0.5(3) . .
C12 Sc1 C14 C19 158.4(4) . .
C11 Sc1 C14 C19 -160.4(4) . .
C13 Sc1 C14 C19 120.8(4) . .
C15 Sc1 C14 C19 -123.1(4) . .
C4 Sc1 C14 C19 -32.9(3) . .
C2 Sc1 C14 C19 -28.7(4) . .
C1 Sc1 C14 C19 12.2(4) . .
C12 C11 C15 C14 -0.5(4) . .
C16 C11 C15 C14 176.0(3) . .
Sc1 C11 C15 C14 -66.0(3) . .
C12 C11 C15 C20 -170.9(3) . .
C16 C11 C15 C20 5.6(6) . .
Sc1 C11 C15 C20 123.6(4) . .
C12 C11 C15 Sc1 65.5(2) . .
C16 C11 C15 Sc1 -117.9(4) . .
C13 C14 C15 C11 1.2(4) . .
C19 C14 C15 C11 -169.8(4) . .
Sc1 C14 C15 C11 65.1(3) . .
C13 C14 C15 C20 171.0(4) . .
C19 C14 C15 C20 -0.1(6) . .
Sc1 C14 C15 C20 -125.1(4) . .
C13 C14 C15 Sc1 -63.9(3) . .
C19 C14 C15 Sc1 125.1(4) . .
F2 Sc1 C15 C11 -52.4(3) . .
F1 Sc1 C15 C11 26.3(2) . .
C3 Sc1 C15 C11 123.2(2) . .
C5 Sc1 C15 C11 -178.8(2) . .
C12 Sc1 C15 C11 -37.4(2) . .
C13 Sc1 C15 C11 -78.6(2) . .
C4 Sc1 C15 C11 155.2(2) . .
C2 Sc1 C15 C11 118.2(2) . .
C1 Sc1 C15 C11 169.4(2) . .
C14 Sc1 C15 C11 -115.3(3) . .
F2 Sc1 C15 C14 62.8(3) . .
F1 Sc1 C15 C14 141.6(2) . .
C3 Sc1 C15 C14 -121.5(2) . .
C5 Sc1 C15 C14 -63.5(2) . .
C12 Sc1 C15 C14 77.9(2) . .
C11 Sc1 C15 C14 115.3(3) . .
C13 Sc1 C15 C14 36.6(2) . .
C4 Sc1 C15 C14 -89.6(2) . .
C2 Sc1 C15 C14 -126.5(2) . .
C1 Sc1 C15 C14 -75.4(3) . .
F2 Sc1 C15 C20 -171.1(3) . .
F1 Sc1 C15 C20 -92.3(3) . .
C3 Sc1 C15 C20 4.6(3) . .
C5 Sc1 C15 C20 62.6(3) . .
C12 Sc1 C15 C20 -156.0(4) . .
C11 Sc1 C15 C20 -118.6(4) . .
C13 Sc1 C15 C20 162.7(4) . .
C4 Sc1 C15 C20 36.5(3) . .
C2 Sc1 C15 C20 -0.4(4) . .
C1 Sc1 C15 C20 50.7(4) . .
C14 Sc1 C15 C20 126.1(4) . .
C27 C22 C23 C24 2.3(5) . .
B1 C22 C23 C24 -178.4(3) . .
C27 C22 C23 F1 -176.9(3) . .
B1 C22 C23 F1 2.5(5) . .
Sc1 F1 C23 C24 2.7(4) . .
Sc1 F1 C23 C22 -178.0(2) . .
C22 C23 C24 C25 -2.8(6) . .
F1 C23 C24 C25 176.4(3) . .
C22 C23 C24 F2 -179.9(3) . .
F1 C23 C24 F2 -0.7(4) . .
Sc1 F2 C24 C25 -178.7(2) . .
Sc1 F2 C24 C23 -1.6(4) . .
C23 C24 C25 F3 -178.8(3) . .
F2 C24 C25 F3 -1.7(5) . .
C23 C24 C25 C26 1.3(5) . .
F2 C24 C25 C26 178.4(3) . .
F3 C25 C26 F4 -0.2(5) . .
C24 C25 C26 F4 179.7(3) . .
F3 C25 C26 C27 -179.7(3) . .
C24 C25 C26 C27 0.2(5) . .
F4 C26 C27 F5 -1.4(5) . .
C25 C26 C27 F5 178.0(3) . .
F4 C26 C27 C22 180.0(3) . .
C25 C26 C27 C22 -0.6(6) . .
C23 C22 C27 F5 -179.2(3) . .
B1 C22 C27 F5 1.4(5) . .
C23 C22 C27 C26 -0.6(5) . .
B1 C22 C27 C26 180.0(3) . .
C33 C28 C29 F6 176.4(3) . .
B1 C28 C29 F6 -1.3(5) . .
C33 C28 C29 C30 -1.4(5) . .
B1 C28 C29 C30 -179.1(4) . .
F6 C29 C30 F7 1.3(5) . .
C28 C29 C30 F7 179.2(4) . .
F6 C29 C30 C31 -177.4(3) . .
C28 C29 C30 C31 0.5(6) . .
F7 C30 C31 F8 1.4(6) . .
C29 C30 C31 F8 -179.8(3) . .
F7 C30 C31 C32 -178.1(4) . .
C29 C30 C31 C32 0.7(6) . .
F8 C31 C32 F9 0.4(6) . .
C30 C31 C32 F9 179.9(3) . .
F8 C31 C32 C33 179.7(3) . .
C30 C31 C32 C33 -0.8(6) . .
F9 C32 C33 F10 -2.4(5) . .
C31 C32 C33 F10 178.3(3) . .
F9 C32 C33 C28 179.0(3) . .
C31 C32 C33 C28 -0.3(6) . .
C29 C28 C33 F10 -177.2(3) . .
B1 C28 C33 F10 0.2(5) . .
C29 C28 C33 C32 1.3(5) . .
B1 C28 C33 C32 178.8(3) . .
C39 C34 C35 F11 -178.5(3) . .
B1 C34 C35 F11 -6.6(5) . .
C39 C34 C35 C36 2.9(5) . .
B1 C34 C35 C36 174.8(4) . .
F11 C35 C36 F12 -0.1(6) . .
C34 C35 C36 F12 178.5(4) . .
F11 C35 C36 C37 179.9(4) . .
C34 C35 C36 C37 -1.4(6) . .
F12 C36 C37 F13 0.2(6) . .
C35 C36 C37 F13 -179.9(4) . .
F12 C36 C37 C38 179.7(4) . .
C35 C36 C37 C38 -0.4(6) . .
F13 C37 C38 F14 0.9(6) . .
C36 C37 C38 F14 -178.7(4) . .
F13 C37 C38 C39 179.9(4) . .
C36 C37 C38 C39 0.4(6) . .
F14 C38 C39 F15 1.0(6) . .
C37 C38 C39 F15 -178.0(4) . .
F14 C38 C39 C34 -179.5(4) . .
C37 C38 C39 C34 1.5(6) . .
C35 C34 C39 F15 176.5(3) . .
B1 C34 C39 F15 5.3(6) . .
C35 C34 C39 C38 -2.9(6) . .
B1 C34 C39 C38 -174.2(4) . .
C42 C40 C41 C42 0.3(11) 3_655 .
C40 C41 C42 C40 -0.3(11) . 3_655
C39 C34 B1 C21 105.1(4) . .
C35 C34 B1 C21 -65.4(4) . .
C39 C34 B1 C22 -19.1(5) . .
C35 C34 B1 C22 170.3(3) . .
C39 C34 B1 C28 -133.4(4) . .
C35 C34 B1 C28 56.1(4) . .
C23 C22 B1 C21 1.7(5) . .
C27 C22 B1 C21 -179.0(3) . .
C23 C22 B1 C34 120.3(4) . .
C27 C22 B1 C34 -60.4(4) . .
C23 C22 B1 C28 -118.0(4) . .
C27 C22 B1 C28 61.3(4) . .
C29 C28 B1 C21 -54.7(4) . .
C33 C28 B1 C21 128.0(4) . .
C29 C28 B1 C34 -173.4(3) . .
C33 C28 B1 C34 9.3(5) . .
C29 C28 B1 C22 68.0(4) . .
C33 C28 B1 C22 -109.3(4) . .
