#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:30:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178952 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/81/4118159.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_4118159
loop_
_publ_author_name
'Andreas Berkefeld'
'Warren E. Piers'
'Masood Parvez'
'Ludovic Castro'
'Laurent Maron'
'Odile Eisenstein'
_publ_contact_author
;
    Masood Parvez
    Department of Chemistry
    University of Calgary
    2500 University Drive N.W.
    Calgary, Alberta, Canada T2N 1N4  
;
_publ_contact_author_email       ' parvez@ucalgary.ca '
_publ_contact_author_fax         ' (403)289-9488 '
_publ_contact_author_phone       ' (403)220-5348 '
_publ_section_title
;
 Carbon Monoxide Activation via O-Bound CO Using
 Decamethylscandocinium-Hydridoborate Ion Pairs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10843
_journal_page_last               10851
_journal_paper_doi               10.1021/ja300591v
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C38 H31 B F15 Sc, 0.5(C6 H6)'
_chemical_formula_sum            'C41 H34 B F15 Sc'
_chemical_formula_weight         867.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                93.9513(11)
_cell_angle_beta                 101.7343(15)
_cell_angle_gamma                114.6919(14)
_cell_formula_units_Z            2
_cell_length_a                   11.9228(3)
_cell_length_b                   12.6026(4)
_cell_length_c                   14.6366(4)
_cell_measurement_reflns_used    8156
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1926.94(10)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12793
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.9436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       prism
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0576P)²+2.3600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                5773
_reflns_number_total             6703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300591v_si_001.cif
_cod_data_source_block           Compound_I
_cod_original_cell_volume        1926.94(9)
_cod_database_code               4118159
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
Sc1 Sc 1.03394(5) 0.67331(4) 0.26422(3) 0.02878(15) Uani 1 1 d .
F1 F 0.91558(13) 0.77687(12) 0.21895(10) 0.0306(3) Uani 1 1 d .
F2 F 1.16158(14) 0.87843(13) 0.29641(12) 0.0371(4) Uani 1 1 d .
F3 F 1.28990(15) 1.11760(15) 0.36591(14) 0.0504(5) Uani 1 1 d .
F4 F 1.15810(17) 1.25137(14) 0.34526(15) 0.0537(5) Uani 1 1 d .
F5 F 0.91230(16) 1.15332(14) 0.26273(14) 0.0499(5) Uani 1 1 d .
F6 F 0.63421(19) 0.90569(19) 0.35239(13) 0.0572(5) Uani 1 1 d .
F7 F 0.5144(2) 1.0371(2) 0.38006(17) 0.0809(7) Uani 1 1 d .
F8 F 0.4829(2) 1.1770(2) 0.2529(2) 0.0856(8) Uani 1 1 d .
F9 F 0.5719(2) 1.1794(2) 0.0964(2) 0.0833(8) Uani 1 1 d .
F10 F 0.6908(2) 1.04797(19) 0.06694(16) 0.0660(6) Uani 1 1 d .
F11 F 0.88469(17) 0.96844(17) 0.04442(13) 0.0526(5) Uani 1 1 d .
F12 F 0.8214(3) 0.8526(3) -0.13164(15) 0.0839(7) Uani 1 1 d .
F13 F 0.6062(3) 0.6450(2) -0.19428(15) 0.0901(9) Uani 1 1 d .
F14 F 0.4514(2) 0.5577(2) -0.07770(18) 0.0825(7) Uani 1 1 d .
F15 F 0.51313(17) 0.67104(17) 0.09909(15) 0.0594(5) Uani 1 1 d .
B1 B 0.7402(3) 0.8854(3) 0.1919(2) 0.0327(7) Uani 1 1 d .
H1B H 0.707(3) 0.812(3) 0.235(2) 0.039 Uiso 1 1 d .
C1 C 0.9932(3) 0.5160(3) 0.1358(2) 0.0448(7) Uani 1 1 d .
C2 C 1.1254(4) 0.5681(3) 0.1783(2) 0.0529(9) Uani 1 1 d .
C3 C 1.1759(3) 0.6867(3) 0.1627(3) 0.0543(9) Uani 1 1 d .
C4 C 1.0756(4) 0.7052(3) 0.1108(2) 0.0481(8) Uani 1 1 d .
C5 C 0.9644(3) 0.6010(3) 0.0950(2) 0.0450(7) Uani 1 1 d .
C6 C 0.9009(6) 0.3866(3) 0.1228(4) 0.1012(19) Uani 1 1 d .
H6A H 0.8672 0.3535 0.0550 0.121 Uiso 1 1 calc R
H6B H 0.8303 0.3788 0.1506 0.121 Uiso 1 1 calc R
H6C H 0.9453 0.3436 0.1542 0.121 Uiso 1 1 calc R
C7 C 1.2076(6) 0.5093(6) 0.2190(3) 0.115(2) Uani 1 1 d .
H7A H 1.2740 0.5232 0.1851 0.139 Uiso 1 1 calc R
H7B H 1.1543 0.4239 0.2119 0.139 Uiso 1 1 calc R
H7C H 1.2476 0.5429 0.2863 0.139 Uiso 1 1 calc R
C8 C 1.3150(4) 0.7749(5) 0.1910(4) 0.119(2) Uani 1 1 d .
H8A H 1.3536 0.7713 0.1385 0.142 Uiso 1 1 calc R
H8B H 1.3593 0.7559 0.2467 0.142 Uiso 1 1 calc R
H8C H 1.3225 0.8550 0.2062 0.142 Uiso 1 1 calc R
C9 C 1.0865(6) 0.8161(4) 0.0709(3) 0.0910(17) Uani 1 1 d .
H9A H 1.0934 0.8072 0.0054 0.109 Uiso 1 1 calc R
H9B H 1.1627 0.8848 0.1094 0.109 Uiso 1 1 calc R
H9C H 1.0106 0.8278 0.0720 0.109 Uiso 1 1 calc R
C10 C 0.8324(4) 0.5778(6) 0.0393(3) 0.0971(18) Uani 1 1 d .
H10A H 0.7928 0.5011 -0.0031 0.116 Uiso 1 1 calc R
H10B H 0.8390 0.6407 0.0018 0.116 Uiso 1 1 calc R
H10C H 0.7800 0.5767 0.0832 0.116 Uiso 1 1 calc R
C11 C 1.1128(4) 0.6486(4) 0.4234(2) 0.0567(10) Uani 1 1 d .
C12 C 1.0091(5) 0.5384(3) 0.3782(2) 0.0652(12) Uani 1 1 d .
C13 C 0.8974(3) 0.5579(3) 0.3583(2) 0.0529(9) Uani 1 1 d .
C14 C 0.9349(3) 0.6768(3) 0.3961(2) 0.0430(7) Uani 1 1 d .
C15 C 1.0649(3) 0.7308(3) 0.4354(2) 0.0461(7) Uani 1 1 d .
C16 C 1.2509(5) 0.6728(7) 0.4627(3) 0.129(3) Uani 1 1 d .
H16A H 1.2781 0.7056 0.5304 0.155 Uiso 1 1 calc R
H16B H 1.3051 0.7297 0.4293 0.155 Uiso 1 1 calc R
H16C H 1.2586 0.5986 0.4536 0.155 Uiso 1 1 calc R
C17 C 1.0117(9) 0.4206(5) 0.3693(4) 0.145(3) Uani 1 1 d .
H17A H 1.0080 0.3913 0.4294 0.174 Uiso 1 1 calc R
H17B H 1.0907 0.4291 0.3535 0.174 Uiso 1 1 calc R
H17C H 0.9381 0.3643 0.3190 0.174 Uiso 1 1 calc R
C18 C 0.7628(5) 0.4662(5) 0.3132(3) 0.118(2) Uani 1 1 d .
H18A H 0.7116 0.4553 0.3595 0.142 Uiso 1 1 calc R
H18B H 0.7632 0.3909 0.2922 0.142 Uiso 1 1 calc R
H18C H 0.7258 0.4927 0.2586 0.142 Uiso 1 1 calc R
C19 C 0.8429(5) 0.7287(5) 0.4025(3) 0.0813(14) Uani 1 1 d .
H19A H 0.8034 0.7023 0.4544 0.098 Uiso 1 1 calc R
H19B H 0.7765 0.7022 0.3427 0.098 Uiso 1 1 calc R
H19C H 0.8891 0.8155 0.4144 0.098 Uiso 1 1 calc R
C20 C 1.1418(5) 0.8547(4) 0.4927(3) 0.0869(15) Uani 1 1 d .
H20A H 1.1551 0.8504 0.5604 0.104 Uiso 1 1 calc R
H20B H 1.0955 0.9022 0.4772 0.104 Uiso 1 1 calc R
H20C H 1.2247 0.8916 0.4777 0.104 Uiso 1 1 calc R
C21 C 0.8959(2) 0.9585(2) 0.23728(18) 0.0287(5) Uani 1 1 d .
C22 C 0.9702(2) 0.8988(2) 0.24991(18) 0.0279(5) Uani 1 1 d .
C23 C 1.0989(3) 0.9488(2) 0.29060(19) 0.0314(6) Uani 1 1 d .
C24 C 1.1651(2) 1.0681(2) 0.3250(2) 0.0346(6) Uani 1 1 d .
C25 C 1.0968(3) 1.1338(2) 0.3146(2) 0.0375(6) Uani 1 1 d .
C26 C 0.9681(3) 1.0792(2) 0.2713(2) 0.0342(6) Uani 1 1 d .
C27 C 0.6670(2) 0.9676(2) 0.2074(2) 0.0355(6) Uani 1 1 d .
C28 C 0.6208(3) 0.9712(3) 0.2859(2) 0.0404(7) Uani 1 1 d .
C29 C 0.5593(3) 1.0401(3) 0.3025(3) 0.0535(9) Uani 1 1 d .
C30 C 0.5422(3) 1.1096(3) 0.2387(3) 0.0563(9) Uani 1 1 d .
C31 C 0.5866(3) 1.1105(3) 0.1595(3) 0.0553(9) Uani 1 1 d .
C32 C 0.6467(3) 1.0397(3) 0.1449(2) 0.0451(7) Uani 1 1 d .
C33 C 0.7043(3) 0.8238(2) 0.0816(2) 0.0344(6) Uani 1 1 d .
C34 C 0.7769(3) 0.8657(3) 0.0181(2) 0.0408(7) Uani 1 1 d .
C35 C 0.7462(4) 0.8078(4) -0.0734(2) 0.0542(9) Uani 1 1 d .
C36 C 0.6374(4) 0.7034(4) -0.1056(2) 0.0590(10) Uani 1 1 d .
C37 C 0.5597(3) 0.6584(3) -0.0463(3) 0.0544(9) Uani 1 1 d .
C38 C 0.5947(3) 0.7192(3) 0.0449(2) 0.0428(7) Uani 1 1 d .
C39 C 0.4705(3) 0.4099(4) 0.4273(3) 0.0658(11) Uani 1 1 d .
H39 H 0.4510 0.3482 0.3769 0.079 Uiso 1 1 calc R
C40 C 0.4973(3) 0.5218(4) 0.4095(3) 0.0684(11) Uani 1 1 d .
H40 H 0.4948 0.5370 0.3466 0.082 Uiso 1 1 calc R
C41 C 0.4717(3) 0.3862(4) 0.5170(3) 0.0679(11) Uani 1 1 d .
H41 H 0.4516 0.3081 0.5292 0.082 Uiso 1 1 calc R
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'
Sc Sc 0.2519 0.3716 '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'
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
F1 Sc1 F2 68.17(5) . .
F1 Sc1 C11 127.14(9) . .
F2 Sc1 C11 93.13(12) . .
F1 Sc1 C4 80.60(8) . .
F2 Sc1 C4 80.05(9) . .
C11 Sc1 C4 146.74(12) . .
F1 Sc1 C13 95.06(10) . .
F2 Sc1 C13 126.53(9) . .
C11 Sc1 C13 56.24(12) . .
C4 Sc1 C13 149.51(12) . .
F1 Sc1 C5 80.88(8) . .
F2 Sc1 C5 110.58(9) . .
C11 Sc1 C5 149.50(13) . .
C4 Sc1 C5 33.19(12) . .
C13 Sc1 C5 116.36(12) . .
F1 Sc1 C3 111.39(11) . .
F2 Sc1 C3 80.56(9) . .
C11 Sc1 C3 113.47(12) . .
C4 Sc1 C3 33.44(12) . .
C13 Sc1 C3 148.65(13) . .
C5 Sc1 C3 55.23(11) . .
F1 Sc1 C12 128.61(11) . .
F2 Sc1 C12 126.47(11) . .
C11 Sc1 C12 33.85(14) . .
C4 Sc1 C12 144.28(10) . .
C13 Sc1 C12 34.23(13) . .
C5 Sc1 C12 121.59(12) . .
C3 Sc1 C12 119.31(13) . .
F1 Sc1 C1 111.47(9) . .
F2 Sc1 C1 133.36(8) . .
C11 Sc1 C1 116.37(13) . .
C4 Sc1 C1 55.19(10) . .
C13 Sc1 C1 100.11(11) . .
C5 Sc1 C1 33.14(11) . .
C3 Sc1 C1 55.36(11) . .
C12 Sc1 C1 91.47(11) . .
F1 Sc1 C2 133.93(8) . .
F2 Sc1 C2 111.84(11) . .
C11 Sc1 C2 98.87(11) . .
C4 Sc1 C2 55.48(10) . .
C13 Sc1 C2 115.18(13) . .
C5 Sc1 C2 55.20(10) . .
C3 Sc1 C2 33.58(12) . .
C12 Sc1 C2 89.97(11) . .
C1 Sc1 C2 33.31(12) . .
F1 Sc1 C14 76.51(8) . .
F2 Sc1 C14 93.55(9) . .
C11 Sc1 C14 54.96(10) . .
C4 Sc1 C14 156.99(11) . .
C13 Sc1 C14 33.41(11) . .
C5 Sc1 C14 137.65(11) . .
C3 Sc1 C14 167.01(11) . .
C12 Sc1 C14 55.51(10) . .
C1 Sc1 C14 132.72(11) . .
C2 Sc1 C14 145.36(11) . .
F1 Sc1 C15 94.33(9) . .
F2 Sc1 C15 75.19(9) . .
C11 Sc1 C15 33.08(11) . .
C4 Sc1 C15 154.80(12) . .
C13 Sc1 C15 55.11(11) . .
C5 Sc1 C15 170.07(11) . .
C3 Sc1 C15 134.65(11) . .
C12 Sc1 C15 55.23(11) . .
C1 Sc1 C15 146.55(11) . .
C2 Sc1 C15 131.20(11) . .
C14 Sc1 C15 32.44(11) . .
C22 F1 Sc1 119.28(13) . .
C23 F2 Sc1 116.65(14) . .
C33 B1 C27 112.8(2) . .
C33 B1 C21 112.1(2) . .
C27 B1 C21 111.9(2) . .
C33 B1 H1B 108.0(15) . .
C27 B1 H1B 106.8(15) . .
C21 B1 H1B 104.7(15) . .
C5 C1 C2 108.0(3) . .
C5 C1 C6 124.7(4) . .
C2 C1 C6 126.7(4) . .
C5 C1 Sc1 72.35(17) . .
C2 C1 Sc1 73.81(17) . .
C6 C1 Sc1 126.6(2) . .
C1 C2 C3 107.0(3) . .
C1 C2 C7 128.9(4) . .
C3 C2 C7 123.4(4) . .
C1 C2 Sc1 72.88(16) . .
C3 C2 Sc1 72.07(17) . .
C7 C2 Sc1 127.9(2) . .
C4 C3 C2 108.0(3) . .
C4 C3 C8 125.9(4) . .
C2 C3 C8 125.9(4) . .
C4 C3 Sc1 72.82(17) . .
C2 C3 Sc1 74.36(18) . .
C8 C3 Sc1 122.0(3) . .
C5 C4 C3 108.1(3) . .
C5 C4 C9 125.2(4) . .
C3 C4 C9 126.5(4) . .
C5 C4 Sc1 73.50(17) . .
C3 C4 Sc1 73.75(18) . .
C9 C4 Sc1 122.6(2) . .
C4 C5 C1 108.9(3) . .
C4 C5 C10 127.0(4) . .
C1 C5 C10 124.0(4) . .
C4 C5 Sc1 73.32(18) . .
C1 C5 Sc1 74.51(17) . .
C10 C5 Sc1 120.4(2) . .
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 . .
C15 C11 C12 108.2(3) . .
C15 C11 C16 124.6(5) . .
C12 C11 C16 126.9(4) . .
C15 C11 Sc1 75.30(17) . .
C12 C11 Sc1 73.65(18) . .
C16 C11 Sc1 122.2(3) . .
C11 C12 C13 106.8(3) . .
C11 C12 C17 126.3(5) . .
C13 C12 C17 126.0(5) . .
C11 C12 Sc1 72.49(18) . .
C13 C12 Sc1 72.38(17) . .
C17 C12 Sc1 128.6(2) . .
C14 C13 C12 107.2(3) . .
C14 C13 C18 126.0(4) . .
C12 C13 C18 126.6(4) . .
C14 C13 Sc1 74.96(17) . .
C12 C13 Sc1 73.38(19) . .
C18 C13 Sc1 121.4(2) . .
C15 C14 C13 108.7(3) . .
C15 C14 C19 126.8(3) . .
C13 C14 C19 124.1(4) . .
C15 C14 Sc1 73.86(17) . .
C13 C14 Sc1 71.63(17) . .
C19 C14 Sc1 126.5(2) . .
C14 C15 C11 109.0(3) . .
C14 C15 C20 125.9(4) . .
C11 C15 C20 124.8(4) . .
C14 C15 Sc1 73.70(17) . .
C11 C15 Sc1 71.63(17) . .
C20 C15 Sc1 126.3(2) . .
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 . .
C22 C21 C26 111.4(2) . .
C22 C21 B1 120.4(2) . .
C26 C21 B1 128.1(2) . .
C23 C22 C21 125.7(2) . .
C23 C22 F1 114.1(2) . .
C21 C22 F1 120.1(2) . .
C22 C23 C24 120.5(2) . .
C22 C23 F2 119.4(2) . .
C24 C23 F2 120.1(2) . .
F3 C24 C23 121.1(2) . .
F3 C24 C25 121.9(2) . .
C23 C24 C25 117.0(2) . .
F4 C25 C26 120.8(2) . .
F4 C25 C24 119.2(3) . .
C26 C25 C24 120.1(2) . .
F5 C26 C25 114.6(2) . .
F5 C26 C21 120.1(2) . .
C25 C26 C21 125.3(2) . .
C28 C27 C32 114.0(3) . .
C28 C27 B1 121.8(3) . .
C32 C27 B1 124.2(3) . .
F6 C28 C27 120.2(3) . .
F6 C28 C29 115.9(3) . .
C27 C28 C29 123.9(3) . .
F7 C29 C30 120.0(3) . .
F7 C29 C28 120.4(3) . .
C30 C29 C28 119.6(3) . .
F8 C30 C29 120.8(3) . .
F8 C30 C31 119.8(3) . .
C29 C30 C31 119.4(3) . .
F9 C31 C30 120.2(3) . .
F9 C31 C32 120.4(3) . .
C30 C31 C32 119.4(3) . .
F10 C32 C31 115.9(3) . .
F10 C32 C27 120.3(2) . .
C31 C32 C27 123.7(3) . .
C34 C33 C38 114.1(3) . .
C34 C33 B1 125.5(3) . .
C38 C33 B1 120.4(3) . .
F11 C34 C35 116.3(3) . .
F11 C34 C33 120.0(3) . .
C35 C34 C33 123.7(3) . .
F12 C35 C36 119.4(3) . .
F12 C35 C34 120.9(4) . .
C36 C35 C34 119.7(3) . .
F13 C36 C35 120.7(4) . .
F13 C36 C37 120.0(4) . .
C35 C36 C37 119.3(3) . .
F14 C37 C36 119.9(3) . .
F14 C37 C38 121.2(4) . .
C36 C37 C38 118.9(3) . .
F15 C38 C37 115.9(3) . .
F15 C38 C33 119.8(3) . .
C37 C38 C33 124.3(3) . .
C41 C39 C40 120.4(4) . .
C41 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C41 120.5(4) . 2_666
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 2_666 .
C39 C41 C40 119.1(4) . 2_666
C39 C41 H41 120.5 . .
C40 C41 H41 120.5 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 F1 2.3261(14) .
Sc1 F2 2.3396(16) .
Sc1 C11 2.421(3) .
Sc1 C4 2.421(3) .
Sc1 C13 2.423(3) .
Sc1 C5 2.424(3) .
Sc1 C3 2.433(3) .
Sc1 C12 2.436(3) .
Sc1 C1 2.451(3) .
Sc1 C2 2.463(3) .
Sc1 C14 2.466(3) .
Sc1 C15 2.468(3) .
F1 C22 1.392(3) .
F2 C23 1.376(3) .
F3 C24 1.332(3) .
F4 C25 1.342(3) .
F5 C26 1.353(3) .
F6 C28 1.346(4) .
F7 C29 1.345(4) .
F8 C30 1.342(4) .
F9 C31 1.345(4) .
F10 C32 1.342(4) .
F11 C34 1.347(4) .
F12 C35 1.343(4) .
F13 C36 1.344(4) .
F14 C37 1.341(4) .
F15 C38 1.354(4) .
B1 C33 1.630(4) .
B1 C27 1.641(4) .
B1 C21 1.649(4) .
B1 H1B 1.14(3) .
C1 C5 1.390(4) .
C1 C2 1.408(5) .
C1 C6 1.509(5) .
C2 C3 1.414(5) .
C2 C7 1.514(5) .
C3 C4 1.397(5) .
C3 C8 1.508(5) .
C4 C5 1.384(5) .
C4 C9 1.517(5) .
C5 C10 1.512(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 C15 1.392(5) .
C11 C12 1.414(6) .
C11 C16 1.519(5) .
C12 C13 1.430(6) .
C12 C17 1.495(5) .
C13 C14 1.406(5) .
C13 C18 1.504(6) .
C14 C15 1.378(5) .
C14 C19 1.508(5) .
C15 C20 1.514(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 C22 1.377(4) .
C21 C26 1.389(4) .
C22 C23 1.369(4) .
C23 C24 1.371(4) .
C24 C25 1.378(4) .
C25 C26 1.376(4) .
C27 C28 1.377(4) .
C27 C32 1.389(4) .
C28 C29 1.388(4) .
C29 C30 1.366(5) .
C30 C31 1.368(5) .
C31 C32 1.388(4) .
C33 C34 1.381(4) .
C33 C38 1.383(4) .
C34 C35 1.380(5) .
C35 C36 1.370(6) .
C36 C37 1.375(6) .
C37 C38 1.380(5) .
C39 C41 1.365(6) .
C39 C40 1.366(6) .
C39 H39 0.9500 .
C40 C41 1.396(6) 2_666
C40 H40 0.9500 .
C41 C40 1.396(6) 2_666
C41 H41 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_4
F2 Sc1 F1 C22 -12.92(15) .
C11 Sc1 F1 C22 63.8(2) .
C4 Sc1 F1 C22 -95.89(17) .
C13 Sc1 F1 C22 114.54(17) .
C5 Sc1 F1 C22 -129.53(17) .
C3 Sc1 F1 C22 -82.62(17) .
C12 Sc1 F1 C22 107.1(2) .
C1 Sc1 F1 C22 -142.50(16) .
C2 Sc1 F1 C22 -112.7(2) .
C14 Sc1 F1 C22 86.56(17) .
C15 Sc1 F1 C22 59.24(17) .
F1 Sc1 F2 C23 12.76(15) .
C11 Sc1 F2 C23 -116.25(17) .
C4 Sc1 F2 C23 96.54(18) .
C13 Sc1 F2 C23 -67.0(2) .
C5 Sc1 F2 C23 83.32(18) .
C3 Sc1 F2 C23 130.47(19) .
C12 Sc1 F2 C23 -109.9(2) .
C1 Sc1 F2 C23 112.20(19) .
C2 Sc1 F2 C23 142.90(17) .
C14 Sc1 F2 C23 -61.19(17) .
C15 Sc1 F2 C23 -88.19(18) .
F1 Sc1 C1 C5 23.9(2) .
F2 Sc1 C1 C5 -55.8(2) .
C11 Sc1 C1 C5 -179.30(19) .
C4 Sc1 C1 C5 -36.92(19) .
C13 Sc1 C1 C5 123.5(2) .
C3 Sc1 C1 C5 -77.9(2) .
C12 Sc1 C1 C5 156.8(2) .
C2 Sc1 C1 C5 -115.5(3) .
C14 Sc1 C1 C5 115.2(2) .
C15 Sc1 C1 C5 161.9(2) .
F1 Sc1 C1 C2 139.38(18) .
F2 Sc1 C1 C2 59.7(2) .
C11 Sc1 C1 C2 -63.8(2) .
C4 Sc1 C1 C2 78.5(2) .
C13 Sc1 C1 C2 -121.0(2) .
C5 Sc1 C1 C2 115.5(3) .
C3 Sc1 C1 C2 37.6(2) .
C12 Sc1 C1 C2 -87.7(2) .
C14 Sc1 C1 C2 -129.4(2) .
C15 Sc1 C1 C2 -82.7(3) .
F1 Sc1 C1 C6 -96.6(4) .
F2 Sc1 C1 C6 -176.4(4) .
C11 Sc1 C1 C6 60.1(4) .
C4 Sc1 C1 C6 -157.5(4) .
C13 Sc1 C1 C6 2.9(4) .
C5 Sc1 C1 C6 -120.6(5) .
C3 Sc1 C1 C6 161.5(4) .
C12 Sc1 C1 C6 36.3(4) .
C2 Sc1 C1 C6 124.0(5) .
C14 Sc1 C1 C6 -5.4(5) .
C15 Sc1 C1 C6 41.3(5) .
C5 C1 C2 C3 0.3(3) .
C6 C1 C2 C3 171.6(3) .
Sc1 C1 C2 C3 -64.5(2) .
C5 C1 C2 C7 -170.0(3) .
C6 C1 C2 C7 1.3(5) .
Sc1 C1 C2 C7 125.3(3) .
C5 C1 C2 Sc1 64.8(2) .
C6 C1 C2 Sc1 -123.9(3) .
F1 Sc1 C2 C1 -57.3(2) .
F2 Sc1 C2 C1 -137.47(18) .
C11 Sc1 C2 C1 125.5(2) .
C4 Sc1 C2 C1 -77.6(2) .
C13 Sc1 C2 C1 68.8(2) .
C5 Sc1 C2 C1 -36.95(18) .
C3 Sc1 C2 C1 -114.9(3) .
C12 Sc1 C2 C1 92.7(2) .
C14 Sc1 C2 C1 88.3(2) .
C15 Sc1 C2 C1 133.39(19) .
F1 Sc1 C2 C3 57.6(3) .
F2 Sc1 C2 C3 -22.6(2) .
C11 Sc1 C2 C3 -119.6(2) .
C4 Sc1 C2 C3 37.3(2) .
C13 Sc1 C2 C3 -176.3(2) .
C5 Sc1 C2 C3 78.0(2) .
C12 Sc1 C2 C3 -152.4(2) .
C1 Sc1 C2 C3 114.9(3) .
C14 Sc1 C2 C3 -156.8(2) .
C15 Sc1 C2 C3 -111.7(2) .
F1 Sc1 C2 C7 176.4(4) .
F2 Sc1 C2 C7 96.2(5) .
C11 Sc1 C2 C7 -0.8(5) .
C4 Sc1 C2 C7 156.1(5) .
C13 Sc1 C2 C7 -57.6(5) .
C5 Sc1 C2 C7 -163.3(5) .
C3 Sc1 C2 C7 118.8(5) .
C12 Sc1 C2 C7 -33.6(5) .
C1 Sc1 C2 C7 -126.3(5) .
C14 Sc1 C2 C7 -38.0(6) .
C15 Sc1 C2 C7 7.1(5) .
C1 C2 C3 C4 -0.6(3) .
C7 C2 C3 C4 170.4(3) .
Sc1 C2 C3 C4 -65.6(2) .
C1 C2 C3 C8 -176.5(3) .
C7 C2 C3 C8 -5.6(5) .
Sc1 C2 C3 C8 118.5(4) .
C1 C2 C3 Sc1 65.0(2) .
C7 C2 C3 Sc1 -124.1(3) .
F1 Sc1 C3 C4 -24.3(2) .
F2 Sc1 C3 C4 -86.2(2) .
C11 Sc1 C3 C4 -175.5(2) .
C13 Sc1 C3 C4 121.3(3) .
C5 Sc1 C3 C4 37.11(19) .
C12 Sc1 C3 C4 147.1(2) .
C1 Sc1 C3 C4 77.7(2) .
C2 Sc1 C3 C4 115.0(3) .
C14 Sc1 C3 C4 -150.0(5) .
C15 Sc1 C3 C4 -144.3(2) .
F1 Sc1 C3 C2 -139.21(19) .
F2 Sc1 C3 C2 158.8(2) .
C11 Sc1 C3 C2 69.5(2) .
C4 Sc1 C3 C2 -115.0(3) .
C13 Sc1 C3 C2 6.4(3) .
C5 Sc1 C3 C2 -77.8(2) .
C12 Sc1 C3 C2 32.1(3) .
C1 Sc1 C3 C2 -37.26(19) .
C14 Sc1 C3 C2 95.1(5) .
C15 Sc1 C3 C2 100.7(2) .
F1 Sc1 C3 C8 97.8(4) .
F2 Sc1 C3 C8 35.9(4) .
C11 Sc1 C3 C8 -53.4(4) .
C4 Sc1 C3 C8 122.1(5) .
C13 Sc1 C3 C8 -116.6(4) .
C5 Sc1 C3 C8 159.2(5) .
C12 Sc1 C3 C8 -90.8(4) .
C1 Sc1 C3 C8 -160.2(5) .
C2 Sc1 C3 C8 -122.9(5) .
C14 Sc1 C3 C8 -27.9(8) .
C15 Sc1 C3 C8 -22.2(5) .
C2 C3 C4 C5 0.6(3) .
C8 C3 C4 C5 176.6(3) .
Sc1 C3 C4 C5 -66.0(2) .
C2 C3 C4 C9 -174.6(3) .
C8 C3 C4 C9 1.4(5) .
Sc1 C3 C4 C9 118.8(3) .
C2 C3 C4 Sc1 66.6(2) .
C8 C3 C4 Sc1 -117.4(3) .
F1 Sc1 C4 C5 -87.68(18) .
F2 Sc1 C4 C5 -156.97(19) .
C11 Sc1 C4 C5 122.6(3) .
C13 Sc1 C4 C5 -3.7(3) .
C3 Sc1 C4 C5 115.1(3) .
C12 Sc1 C4 C5 60.9(3) .
C1 Sc1 C4 C5 36.86(18) .
C2 Sc1 C4 C5 77.6(2) .
C14 Sc1 C4 C5 -81.6(3) .
C15 Sc1 C4 C5 -167.8(2) .
F1 Sc1 C4 C3 157.2(2) .
F2 Sc1 C4 C3 87.9(2) .
C11 Sc1 C4 C3 7.5(3) .
C13 Sc1 C4 C3 -118.8(3) .
C5 Sc1 C4 C3 -115.1(3) .
C12 Sc1 C4 C3 -54.3(3) .
C1 Sc1 C4 C3 -78.3(2) .
C2 Sc1 C4 C3 -37.5(2) .
C14 Sc1 C4 C3 163.3(3) .
C15 Sc1 C4 C3 77.1(3) .
F1 Sc1 C4 C9 33.9(4) .
F2 Sc1 C4 C9 -35.4(4) .
C11 Sc1 C4 C9 -115.8(4) .
C13 Sc1 C4 C9 117.9(4) .
C5 Sc1 C4 C9 121.6(4) .
C3 Sc1 C4 C9 -123.3(5) .
C12 Sc1 C4 C9 -177.5(4) .
C1 Sc1 C4 C9 158.5(4) .
C2 Sc1 C4 C9 -160.8(4) .
C14 Sc1 C4 C9 40.0(5) .
C15 Sc1 C4 C9 -46.2(5) .
C3 C4 C5 C1 -0.4(3) .
C9 C4 C5 C1 174.9(3) .
Sc1 C4 C5 C1 -66.6(2) .
C3 C4 C5 C10 -178.0(3) .
C9 C4 C5 C10 -2.7(5) .
Sc1 C4 C5 C10 115.9(3) .
C3 C4 C5 Sc1 66.2(2) .
C9 C4 C5 Sc1 -118.6(3) .
C2 C1 C5 C4 0.1(3) .
C6 C1 C5 C4 -171.4(3) .
Sc1 C1 C5 C4 65.8(2) .
C2 C1 C5 C10 177.7(3) .
C6 C1 C5 C10 6.2(5) .
Sc1 C1 C5 C10 -116.6(3) .
C2 C1 C5 Sc1 -65.7(2) .
C6 C1 C5 Sc1 122.8(3) .
F1 Sc1 C5 C4 86.75(18) .
F2 Sc1 C5 C4 24.3(2) .
C11 Sc1 C5 C4 -114.5(3) .
C13 Sc1 C5 C4 177.90(19) .
C3 Sc1 C5 C4 -37.39(19) .
C12 Sc1 C5 C4 -143.2(2) .
C1 Sc1 C5 C4 -115.7(3) .
C2 Sc1 C5 C4 -78.6(2) .
C14 Sc1 C5 C4 144.97(19) .
F1 Sc1 C5 C1 -157.53(19) .
F2 Sc1 C5 C1 140.03(18) .
C11 Sc1 C5 C1 1.2(3) .
C4 Sc1 C5 C1 115.7(3) .
C13 Sc1 C5 C1 -66.4(2) .
C3 Sc1 C5 C1 78.3(2) .
C12 Sc1 C5 C1 -27.5(2) .
C2 Sc1 C5 C1 37.15(19) .
C14 Sc1 C5 C1 -99.3(2) .
F1 Sc1 C5 C10 -36.8(4) .
F2 Sc1 C5 C10 -99.3(4) .
C11 Sc1 C5 C10 121.9(4) .
C4 Sc1 C5 C10 -123.6(4) .
C13 Sc1 C5 C10 54.3(4) .
C3 Sc1 C5 C10 -161.0(4) .
C12 Sc1 C5 C10 93.2(4) .
C1 Sc1 C5 C10 120.7(4) .
C2 Sc1 C5 C10 157.8(4) .
C14 Sc1 C5 C10 21.4(4) .
F1 Sc1 C11 C15 -8.4(3) .
F2 Sc1 C11 C15 56.4(2) .
C4 Sc1 C11 C15 133.0(2) .
C13 Sc1 C11 C15 -76.4(2) .
C5 Sc1 C11 C15 -161.7(2) .
C3 Sc1 C11 C15 137.5(2) .
C12 Sc1 C11 C15 -114.4(3) .
C1 Sc1 C11 C15 -161.0(2) .
C2 Sc1 C11 C15 169.1(2) .
C14 Sc1 C11 C15 -35.71(19) .
F1 Sc1 C11 C12 106.0(2) .
F2 Sc1 C11 C12 170.8(2) .
C4 Sc1 C11 C12 -112.6(3) .
C13 Sc1 C11 C12 37.9(2) .
C5 Sc1 C11 C12 -47.3(3) .
C3 Sc1 C11 C12 -108.1(2) .
C1 Sc1 C11 C12 -46.6(2) .
C2 Sc1 C11 C12 -76.5(2) .
C14 Sc1 C11 C12 78.7(2) .
C15 Sc1 C11 C12 114.4(3) .
F1 Sc1 C11 C16 -130.3(4) .
F2 Sc1 C11 C16 -65.5(4) .
C4 Sc1 C11 C16 11.1(6) .
C13 Sc1 C11 C16 161.6(5) .
C5 Sc1 C11 C16 76.4(5) .
C3 Sc1 C11 C16 15.6(5) .
C12 Sc1 C11 C16 123.7(5) .
C1 Sc1 C11 C16 77.1(5) .
C2 Sc1 C11 C16 47.2(5) .
C14 Sc1 C11 C16 -157.6(5) .
C15 Sc1 C11 C16 -121.9(5) .
C15 C11 C12 C13 3.2(4) .
C16 C11 C12 C13 176.9(3) .
Sc1 C11 C12 C13 -64.8(2) .
C15 C11 C12 C17 -166.6(3) .
C16 C11 C12 C17 7.1(6) .
Sc1 C11 C12 C17 125.4(4) .
C15 C11 C12 Sc1 68.0(2) .
C16 C11 C12 Sc1 -118.3(4) .
F1 Sc1 C12 C11 -101.3(2) .
F2 Sc1 C12 C11 -11.4(3) .
C4 Sc1 C12 C11 119.9(2) .
C13 Sc1 C12 C11 -114.7(3) .
C5 Sc1 C12 C11 154.02(18) .
C3 Sc1 C12 C11 89.0(2) .
C1 Sc1 C12 C11 139.4(2) .
C2 Sc1 C12 C11 106.1(2) .
C14 Sc1 C12 C11 -76.9(2) .
C15 Sc1 C12 C11 -37.23(18) .
F1 Sc1 C12 C13 13.3(3) .
F2 Sc1 C12 C13 103.3(2) .
C11 Sc1 C12 C13 114.7(3) .
C4 Sc1 C12 C13 -125.5(2) .
C5 Sc1 C12 C13 -91.3(2) .
C3 Sc1 C12 C13 -156.31(19) .
C1 Sc1 C12 C13 -105.9(2) .
C2 Sc1 C12 C13 -139.2(2) .
C14 Sc1 C12 C13 37.74(18) .
C15 Sc1 C12 C13 77.4(2) .
F1 Sc1 C12 C17 135.8(5) .
F2 Sc1 C12 C17 -134.3(5) .
C11 Sc1 C12 C17 -122.9(7) .
C4 Sc1 C12 C17 -3.0(7) .
C13 Sc1 C12 C17 122.4(7) .
C5 Sc1 C12 C17 31.1(6) .
C3 Sc1 C12 C17 -33.9(6) .
C1 Sc1 C12 C17 16.5(6) .
C2 Sc1 C12 C17 -16.8(6) .
C14 Sc1 C12 C17 160.2(6) .
C15 Sc1 C12 C17 -160.1(6) .
C11 C12 C13 C14 -3.1(3) .
C17 C12 C13 C14 166.8(3) .
Sc1 C12 C13 C14 -67.9(2) .
C11 C12 C13 C18 -178.0(3) .
C17 C12 C13 C18 -8.2(5) .
Sc1 C12 C13 C18 117.1(3) .
C11 C12 C13 Sc1 64.8(2) .
C17 C12 C13 Sc1 -125.3(3) .
F1 Sc1 C13 C14 -56.0(2) .
F2 Sc1 C13 C14 10.5(2) .
C11 Sc1 C13 C14 76.1(2) .
C4 Sc1 C13 C14 -136.0(2) .
C5 Sc1 C13 C14 -138.30(19) .
C3 Sc1 C13 C14 155.9(2) .
C12 Sc1 C13 C14 113.6(3) .
C1 Sc1 C13 C14 -168.9(2) .
C2 Sc1 C13 C14 159.80(19) .
C15 Sc1 C13 C14 35.77(18) .
F1 Sc1 C13 C12 -169.6(2) .
F2 Sc1 C13 C12 -103.1(2) .
C11 Sc1 C13 C12 -37.5(2) .
C4 Sc1 C13 C12 110.4(3) .
C5 Sc1 C13 C12 108.1(2) .
C3 Sc1 C13 C12 42.3(3) .
C1 Sc1 C13 C12 77.5(2) .
C2 Sc1 C13 C12 46.2(2) .
C14 Sc1 C13 C12 -113.6(3) .
C15 Sc1 C13 C12 -77.8(2) .
F1 Sc1 C13 C18 67.3(4) .
F2 Sc1 C13 C18 133.8(4) .
C11 Sc1 C13 C18 -160.7(5) .
C4 Sc1 C13 C18 -12.8(5) .
C5 Sc1 C13 C18 -15.0(4) .
C3 Sc1 C13 C18 -80.8(5) .
C12 Sc1 C13 C18 -123.2(5) .
C1 Sc1 C13 C18 -45.6(4) .
C2 Sc1 C13 C18 -76.9(4) .
C14 Sc1 C13 C18 123.3(5) .
C15 Sc1 C13 C18 159.0(5) .
C12 C13 C14 C15 1.8(3) .
C18 C13 C14 C15 176.8(3) .
Sc1 C13 C14 C15 -65.0(2) .
C12 C13 C14 C19 -171.0(3) .
C18 C13 C14 C19 4.0(5) .
Sc1 C13 C14 C19 122.2(3) .
C12 C13 C14 Sc1 66.8(2) .
C18 C13 C14 Sc1 -118.2(3) .
F1 Sc1 C14 C15 -121.46(19) .
F2 Sc1 C14 C15 -54.91(19) .
C11 Sc1 C14 C15 36.4(2) .
C4 Sc1 C14 C15 -127.6(3) .
C13 Sc1 C14 C15 116.7(3) .
C5 Sc1 C14 C15 178.88(19) .
C3 Sc1 C14 C15 7.5(6) .
C12 Sc1 C14 C15 77.9(2) .
C1 Sc1 C14 C15 131.6(2) .
C2 Sc1 C14 C15 83.3(3) .
F1 Sc1 C14 C13 121.9(2) .
F2 Sc1 C14 C13 -171.6(2) .
C11 Sc1 C14 C13 -80.2(2) .
C4 Sc1 C14 C13 115.7(3) .
C5 Sc1 C14 C13 62.2(3) .
C3 Sc1 C14 C13 -109.1(5) .
C12 Sc1 C14 C13 -38.7(2) .
C1 Sc1 C14 C13 15.0(3) .
C2 Sc1 C14 C13 -33.4(3) .
C15 Sc1 C14 C13 -116.7(3) .
F1 Sc1 C14 C19 2.7(3) .
F2 Sc1 C14 C19 69.2(4) .
C11 Sc1 C14 C19 160.5(4) .
C4 Sc1 C14 C19 -3.5(5) .
C13 Sc1 C14 C19 -119.2(4) .
C5 Sc1 C14 C19 -57.0(4) .
C3 Sc1 C14 C19 131.7(5) .
C12 Sc1 C14 C19 -157.9(4) .
C1 Sc1 C14 C19 -104.2(4) .
C2 Sc1 C14 C19 -152.6(3) .
C15 Sc1 C14 C19 124.1(4) .
C13 C14 C15 C11 0.2(3) .
C19 C14 C15 C11 172.7(3) .
Sc1 C14 C15 C11 -63.4(2) .
C13 C14 C15 C20 -173.1(3) .
C19 C14 C15 C20 -0.5(5) .
Sc1 C14 C15 C20 123.3(3) .
C13 C14 C15 Sc1 63.6(2) .
C19 C14 C15 Sc1 -123.9(3) .
C12 C11 C15 C14 -2.2(4) .
C16 C11 C15 C14 -176.1(3) .
Sc1 C11 C15 C14 64.7(2) .
C12 C11 C15 C20 171.2(3) .
C16 C11 C15 C20 -2.7(5) .
Sc1 C11 C15 C20 -121.9(3) .
C12 C11 C15 Sc1 -66.9(2) .
C16 C11 C15 Sc1 119.2(4) .
F1 Sc1 C15 C14 56.29(18) .
F2 Sc1 C15 C14 122.36(19) .
C11 Sc1 C15 C14 -117.0(3) .
C4 Sc1 C15 C14 133.4(3) .
C13 Sc1 C15 C14 -36.86(19) .
C3 Sc1 C15 C14 -177.63(19) .
C12 Sc1 C15 C14 -78.9(2) .
C1 Sc1 C15 C14 -85.0(3) .
C2 Sc1 C15 C14 -131.4(2) .
F1 Sc1 C15 C11 173.3(2) .
F2 Sc1 C15 C11 -120.6(2) .
C4 Sc1 C15 C11 -109.6(3) .
C13 Sc1 C15 C11 80.2(2) .
C3 Sc1 C15 C11 -60.6(3) .
C12 Sc1 C15 C11 38.1(2) .
C1 Sc1 C15 C11 32.0(3) .
C2 Sc1 C15 C11 -14.4(3) .
C14 Sc1 C15 C11 117.0(3) .
F1 Sc1 C15 C20 -66.6(4) .
F2 Sc1 C15 C20 -0.5(3) .
C11 Sc1 C15 C20 120.1(5) .
C4 Sc1 C15 C20 10.5(5) .
C13 Sc1 C15 C20 -159.7(4) .
C3 Sc1 C15 C20 59.5(4) .
C12 Sc1 C15 C20 158.2(4) .
C1 Sc1 C15 C20 152.1(3) .
C2 Sc1 C15 C20 105.7(4) .
C14 Sc1 C15 C20 -122.9(4) .
C33 B1 C21 C22 -66.3(3) .
C27 B1 C21 C22 165.8(2) .
C33 B1 C21 C26 117.2(3) .
C27 B1 C21 C26 -10.6(4) .
C26 C21 C22 C23 0.1(4) .
B1 C21 C22 C23 -176.9(2) .
C26 C21 C22 F1 -179.0(2) .
B1 C21 C22 F1 4.0(4) .
Sc1 F1 C22 C23 11.5(3) .
Sc1 F1 C22 C21 -169.33(17) .
C21 C22 C23 C24 1.4(4) .
F1 C22 C23 C24 -179.5(2) .
C21 C22 C23 F2 -178.3(2) .
F1 C22 C23 F2 0.8(3) .
Sc1 F2 C23 C22 -12.3(3) .
Sc1 F2 C23 C24 167.9(2) .
C22 C23 C24 F3 179.1(2) .
F2 C23 C24 F3 -1.1(4) .
C22 C23 C24 C25 -1.4(4) .
F2 C23 C24 C25 178.3(2) .
F3 C24 C25 F4 1.0(4) .
C23 C24 C25 F4 -178.5(3) .
F3 C24 C25 C26 179.5(3) .
C23 C24 C25 C26 0.0(4) .
F4 C25 C26 F5 0.4(4) .
C24 C25 C26 F5 -178.1(3) .
F4 C25 C26 C21 -180.0(3) .
C24 C25 C26 C21 1.6(5) .
C22 C21 C26 F5 178.1(2) .
B1 C21 C26 F5 -5.2(4) .
C22 C21 C26 C25 -1.6(4) .
B1 C21 C26 C25 175.1(3) .
C33 B1 C27 C28 141.6(3) .
C21 B1 C27 C28 -90.9(3) .
C33 B1 C27 C32 -38.9(4) .
C21 B1 C27 C32 88.5(3) .
C32 C27 C28 F6 -179.9(3) .
B1 C27 C28 F6 -0.4(4) .
C32 C27 C28 C29 -0.1(4) .
B1 C27 C28 C29 179.4(3) .
F6 C28 C29 F7 -1.5(4) .
C27 C28 C29 F7 178.7(3) .
F6 C28 C29 C30 179.8(3) .
C27 C28 C29 C30 0.0(5) .
F7 C29 C30 F8 1.2(5) .
C28 C29 C30 F8 179.9(3) .
F7 C29 C30 C31 -179.0(3) .
C28 C29 C30 C31 -0.3(5) .
F8 C30 C31 F9 0.5(5) .
C29 C30 C31 F9 -179.2(3) .
F8 C30 C31 C32 -179.5(3) .
C29 C30 C31 C32 0.8(5) .
F9 C31 C32 F10 1.8(5) .
C30 C31 C32 F10 -178.2(3) .
F9 C31 C32 C27 179.0(3) .
C30 C31 C32 C27 -1.0(5) .
C28 C27 C32 F10 177.7(3) .
B1 C27 C32 F10 -1.8(5) .
C28 C27 C32 C31 0.6(5) .
B1 C27 C32 C31 -178.9(3) .
C27 B1 C33 C34 98.1(3) .
C21 B1 C33 C34 -29.3(4) .
C27 B1 C33 C38 -83.5(3) .
C21 B1 C33 C38 149.1(2) .
C38 C33 C34 F11 178.5(2) .
B1 C33 C34 F11 -3.0(4) .
C38 C33 C34 C35 -1.8(4) .
B1 C33 C34 C35 176.8(3) .
F11 C34 C35 F12 0.4(4) .
C33 C34 C35 F12 -179.4(3) .
F11 C34 C35 C36 -179.4(3) .
C33 C34 C35 C36 0.8(5) .
F12 C35 C36 F13 0.7(5) .
C34 C35 C36 F13 -179.4(3) .
F12 C35 C36 C37 -179.2(3) .
C34 C35 C36 C37 0.7(5) .
F13 C36 C37 F14 -1.5(5) .
C35 C36 C37 F14 178.4(3) .
F13 C36 C37 C38 179.1(3) .
C35 C36 C37 C38 -1.0(5) .
F14 C37 C38 F15 -0.3(4) .
C36 C37 C38 F15 179.1(3) .
F14 C37 C38 C33 -179.5(3) .
C36 C37 C38 C33 -0.1(5) .
C34 C33 C38 F15 -177.7(2) .
B1 C33 C38 F15 3.7(4) .
C34 C33 C38 C37 1.4(4) .
B1 C33 C38 C37 -177.2(3) .
C41 C39 C40 C41 1.1(6) 2_666
C40 C39 C41 C40 -1.1(6) 2_666
