#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324910.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_4324910
loop_
_publ_author_name
'Shangfeng Yang'
'Chuanbao Chen'
'Mingzhi Jiao'
'Nadezhda B. Tamm'
'Maria A. Lanskikh'
'Erhard Kemnitz'
'Sergey I. Troyanov'
_publ_contact_author
;
    Prof. S. I. Troyanov
    Chemistry Department
    Moscow State University
    Leninskie Gory
    119991 Moscow
    Russia
;
_publ_contact_author_email       stroyano@thermo.chem.msu.ru
_publ_contact_author_fax         '+007 095 9391240'
_publ_contact_author_phone       '+007 095 9395396'
_publ_section_title
;
 Synthesis, Isolation, and Addition Patterns of Trifluoromethylated D5h
 and Ih Isomers of Sc3N@C80: Sc3N@D5h-C80(CF3)18 and Sc3N@Ih-C80(CF3)14
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3766
_journal_page_last               3771
_journal_paper_doi               10.1021/ic200174u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C97 H7 F42 N Sc3'
_chemical_formula_weight         2118.92
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8238(5)
_cell_length_b                   19.5410(6)
_cell_length_c                   21.2054(6)
_cell_measurement_reflns_used    35000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      5
_cell_volume                     6538.9(3)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72895
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         37.07
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_description       block
_exptl_crystal_F_000             4148
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1476
_refine_ls_number_reflns         13635
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+18.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                12324
_reflns_number_total             13635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200174u_si_002_1.cif
_cod_data_source_block           14-Ihex
_cod_database_code               4324910
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 0.48887(3) 0.76264(3) 0.25909(2) 0.01774(12) Uani 1 1 d .
Sc2 Sc 0.64283(3) 0.72296(3) 0.40024(3) 0.01740(12) Uani 1 1 d .
Sc3 Sc 0.44710(3) 0.73419(3) 0.41654(2) 0.01558(12) Uani 1 1 d .
N N 0.52970(14) 0.73937(11) 0.35028(11) 0.0153(4) Uani 1 1 d .
F1 F 0.32113(16) 0.98321(14) 0.19908(15) 0.0674(9) Uani 1 1 d .
F2 F 0.21476(14) 0.93081(13) 0.22607(14) 0.0574(7) Uani 1 1 d .
F3 F 0.2582(10) 0.9903(7) 0.2948(3) 0.040(4) Uani 0.49(3) 1 d P
F3A F 0.2944(8) 1.0123(4) 0.2799(5) 0.030(2) Uani 0.51(3) 1 d P
F4 F 0.2111(2) 0.95653(19) 0.36792(18) 0.0347(11) Uani 0.536(5) 1 d P
F4A F 0.1894(3) 0.8700(2) 0.4535(2) 0.0422(16) Uani 0.464(5) 1 d P
F5 F 0.2434(2) 0.9214(2) 0.46203(17) 0.0332(11) Uani 0.536(5) 1 d P
F5A F 0.1611(3) 0.9036(3) 0.3589(2) 0.0394(15) Uani 0.464(5) 1 d P
F6 F 0.1538(2) 0.8655(2) 0.4015(2) 0.0362(12) Uani 0.536(5) 1 d P
F6A F 0.2449(3) 0.9620(2) 0.4217(2) 0.0316(12) Uani 0.464(5) 1 d P
F7 F 0.4861(6) 1.0077(2) 0.1658(2) 0.047(2) Uani 0.557(16) 1 d P
F7A F 0.5936(7) 1.0497(4) 0.2570(7) 0.073(4) Uani 0.443(16) 1 d P
F8 F 0.4836(9) 1.0559(5) 0.2542(5) 0.051(3) Uani 0.557(16) 1 d P
F8A F 0.5511(9) 1.0068(3) 0.1690(3) 0.064(5) Uani 0.443(16) 1 d P
F9 F 0.6015(3) 1.0330(2) 0.2158(4) 0.042(2) Uani 0.557(16) 1 d P
F9A F 0.4637(9) 1.0440(8) 0.2313(9) 0.066(5) Uani 0.443(16) 1 d P
F10 F 0.13561(12) 0.69272(12) 0.25769(10) 0.0384(5) Uani 1 1 d .
F11 F 0.12965(12) 0.66176(11) 0.35451(10) 0.0367(5) Uani 1 1 d .
F12 F 0.11740(13) 0.76792(12) 0.32916(15) 0.0530(7) Uani 1 1 d .
F13 F 0.7033(9) 1.0258(4) 0.4460(3) 0.078(3) Uani 0.619(16) 1 d P
F13A F 0.6466(10) 1.0495(5) 0.3370(4) 0.072(4) Uani 0.381(16) 1 d P
F14 F 0.6289(4) 1.0583(3) 0.3649(7) 0.090(4) Uani 0.619(16) 1 d PU
F14A F 0.7637(6) 1.0113(6) 0.3881(12) 0.080(5) Uani 0.381(16) 1 d PU
F15 F 0.7494(4) 1.0198(3) 0.3528(3) 0.0374(13) Uani 0.619(16) 1 d P
F15A F 0.6583(6) 1.0401(4) 0.4351(5) 0.040(2) Uani 0.381(16) 1 d P
F16 F 0.55618(14) 0.93303(10) 0.58584(9) 0.0344(5) Uani 1 1 d .
F17 F 0.68325(14) 0.89549(14) 0.59823(12) 0.0543(7) Uani 1 1 d .
F18 F 0.58224(19) 0.83972(11) 0.63563(10) 0.0515(7) Uani 1 1 d .
F19 F 0.85372(17) 0.92979(16) 0.43925(13) 0.0638(8) Uani 1 1 d .
F20 F 0.81726(14) 0.90666(13) 0.53129(11) 0.0447(5) Uani 1 1 d .
F21 F 0.88849(15) 0.83419(14) 0.4822(2) 0.0853(12) Uani 1 1 d U
F22A F 0.7318(3) 0.69528(17) 0.08585(18) 0.0323(11) Uani 0.613(7) 1 d P
F22B F 0.7835(4) 0.6938(2) 0.1146(3) 0.0245(16) Uani 0.387(7) 1 d P
F23 F 0.79493(14) 0.78787(14) 0.13216(11) 0.0499(6) Uani 1 1 d .
F24 F 0.68459(19) 0.7857(2) 0.07310(13) 0.0933(13) Uani 1 1 d U
F25 F 0.4944(2) 0.58622(16) 0.06760(14) 0.0257(10) Uani 0.584(7) 1 d P
F25A F 0.5207(5) 0.6554(4) 0.0498(3) 0.0449(19) Uani 0.416(7) 1 d P
F26 F 0.5625(3) 0.6759(2) 0.04167(17) 0.0270(9) Uani 0.584(7) 1 d P
F26A F 0.5523(4) 0.5559(3) 0.0890(2) 0.0425(19) Uani 0.416(7) 1 d P
F27 F 0.6297(2) 0.5861(2) 0.07786(15) 0.0247(9) Uani 0.584(7) 1 d P
F27A F 0.6502(4) 0.6272(4) 0.0699(2) 0.0359(15) Uani 0.416(7) 1 d P
F28 F 0.5849(5) 0.6052(5) 0.6340(5) 0.0309(15) Uani 0.680(18) 1 d PD
F28A F 0.5046(9) 0.7028(8) 0.6522(4) 0.053(6) Uani 0.320(18) 1 d P
F29 F 0.4698(3) 0.6599(5) 0.6400(2) 0.050(2) Uani 0.680(18) 1 d P
F29A F 0.6376(9) 0.6956(6) 0.6474(5) 0.040(3) Uani 0.320(18) 1 d P
F30 F 0.5898(7) 0.7103(3) 0.6564(2) 0.061(3) Uani 0.680(18) 1 d P
F30A F 0.5565(7) 0.6066(11) 0.6321(10) 0.032(3) Uani 0.320(18) 1 d PD
F31 F 0.92373(11) 0.68845(9) 0.31362(10) 0.0307(4) Uani 1 1 d .
F32 F 0.89467(13) 0.73116(13) 0.22162(11) 0.0456(6) Uani 1 1 d .
F33 F 0.92539(12) 0.79732(10) 0.30167(15) 0.0523(7) Uani 1 1 d .
F34 F 0.5346(5) 0.4818(2) 0.14653(19) 0.0649(19) Uani 0.613(7) 1 d P
F34A F 0.6090(5) 0.4562(4) 0.1855(4) 0.044(2) Uani 0.387(7) 1 d P
F35 F 0.4662(3) 0.4341(2) 0.2172(2) 0.0474(15) Uani 0.613(7) 1 d P
F35A F 0.5331(7) 0.4147(3) 0.2529(3) 0.059(3) Uani 0.387(7) 1 d P
F36 F 0.5992(4) 0.4312(3) 0.2227(4) 0.084(3) Uani 0.613(7) 1 d P
F36A F 0.4777(5) 0.4602(4) 0.1689(4) 0.060(4) Uani 0.387(7) 1 d P
F37 F 0.71988(12) 0.48242(9) 0.51591(9) 0.0303(4) Uani 1 1 d .
F38 F 0.81288(12) 0.56256(11) 0.52206(11) 0.0398(5) Uani 1 1 d .
F39 F 0.71431(14) 0.55973(11) 0.58655(9) 0.0364(5) Uani 1 1 d .
F40 F 0.67366(14) 0.42554(9) 0.40828(10) 0.0346(5) Uani 1 1 d .
F41 F 0.78817(13) 0.47424(10) 0.38448(13) 0.0437(6) Uani 1 1 d .
F42 F 0.70080(18) 0.43560(10) 0.31188(10) 0.0465(6) Uani 1 1 d .
C1 C 0.34691(18) 0.89592(14) 0.27584(13) 0.0184(5) Uani 1 1 d .
C2 C 0.29743(17) 0.84065(15) 0.31086(13) 0.0177(5) Uani 1 1 d .
C3 C 0.29970(17) 0.85711(14) 0.38173(13) 0.0173(5) Uani 1 1 d .
C4 C 0.38262(17) 0.89854(13) 0.38788(13) 0.0151(5) Uani 1 1 d .
C5 C 0.40855(17) 0.92010(13) 0.32982(13) 0.0170(5) Uani 1 1 d .
C6 C 0.49286(18) 0.94044(13) 0.32286(13) 0.0174(5) Uani 1 1 d .
C7 C 0.52826(19) 0.93926(14) 0.25802(14) 0.0196(6) Uani 1 1 d .
C8 C 0.47987(19) 0.88687(14) 0.21545(13) 0.0197(6) Uani 1 1 d .
C9 C 0.39794(19) 0.86484(15) 0.22428(13) 0.0197(6) Uani 1 1 d .
C10 C 0.37158(19) 0.80217(15) 0.19434(13) 0.0202(6) Uani 1 1 d .
C11 C 0.31967(18) 0.75754(15) 0.22773(13) 0.0199(6) Uani 1 1 d .
C12 C 0.28539(17) 0.77689(15) 0.28690(13) 0.0189(5) Uani 1 1 d .
C13 C 0.25446(17) 0.71822(15) 0.32746(14) 0.0197(6) Uani 1 1 d .
C14 C 0.28363(17) 0.72900(14) 0.39696(14) 0.0183(5) Uani 1 1 d .
C15 C 0.30789(17) 0.79174(14) 0.42253(13) 0.0171(5) Uani 1 1 d .
C16 C 0.36126(17) 0.79161(14) 0.48083(12) 0.0164(5) Uani 1 1 d .
C17 C 0.42916(17) 0.83970(14) 0.48707(12) 0.0159(5) Uani 1 1 d .
C18 C 0.44090(17) 0.89321(13) 0.44074(13) 0.0155(5) Uani 1 1 d .
C19 C 0.52392(17) 0.91523(13) 0.43398(13) 0.0161(5) Uani 1 1 d .
C20 C 0.54861(18) 0.93988(13) 0.37651(14) 0.0176(5) Uani 1 1 d .
C21 C 0.64542(18) 0.93762(14) 0.37774(15) 0.0204(6) Uani 1 1 d .
C22 C 0.67000(18) 0.90335(14) 0.31779(15) 0.0209(6) Uani 1 1 d .
C23 C 0.61634(18) 0.90613(13) 0.26326(14) 0.0203(6) Uani 1 1 d .
C24 C 0.62117(19) 0.85650(14) 0.21548(14) 0.0200(6) Uani 1 1 d .
C25 C 0.5382(2) 0.84680(14) 0.18258(14) 0.0216(6) Uani 1 1 d .
C26 C 0.5163(2) 0.78148(15) 0.15495(13) 0.0214(6) Uani 1 1 d .
C27 C 0.4285(2) 0.76127(15) 0.15839(13) 0.0210(6) Uani 1 1 d .
C28 C 0.41310(19) 0.69090(15) 0.17475(13) 0.0212(6) Uani 1 1 d .
C29 C 0.34481(18) 0.68925(15) 0.21512(14) 0.0211(6) Uani 1 1 d .
C30 C 0.33510(18) 0.63415(15) 0.25810(14) 0.0203(6) Uani 1 1 d .
C31 C 0.29649(17) 0.64912(14) 0.31464(14) 0.0195(5) Uani 1 1 d .
C32 C 0.32519(17) 0.61880(14) 0.37098(14) 0.0180(5) Uani 1 1 d .
C33 C 0.31598(17) 0.66535(14) 0.42397(13) 0.0182(5) Uani 1 1 d .
C34 C 0.37131(18) 0.66286(14) 0.47955(13) 0.0179(5) Uani 1 1 d .
C35 C 0.39218(18) 0.72775(14) 0.51085(13) 0.0179(5) Uani 1 1 d .
C36 C 0.47901(19) 0.73925(14) 0.53275(13) 0.0193(6) Uani 1 1 d .
C37 C 0.49971(18) 0.80762(14) 0.51881(13) 0.0183(5) Uani 1 1 d .
C38 C 0.58872(18) 0.83781(14) 0.52419(13) 0.0194(6) Uani 1 1 d .
C39 C 0.59826(18) 0.88601(13) 0.46925(13) 0.0182(5) Uani 1 1 d .
C40 C 0.66816(18) 0.89314(14) 0.43713(14) 0.0205(6) Uani 1 1 d .
C41 C 0.74652(18) 0.84622(15) 0.44571(15) 0.0227(6) Uani 1 1 d .
C42 C 0.76061(18) 0.81805(14) 0.38070(15) 0.0217(6) Uani 1 1 d .
C43 C 0.73104(18) 0.85122(14) 0.32199(15) 0.0217(6) Uani 1 1 d .
C44 C 0.74170(18) 0.80588(14) 0.27140(15) 0.0210(6) Uani 1 1 d .
C45 C 0.68426(18) 0.80597(14) 0.21903(14) 0.0209(6) Uani 1 1 d .
C46 C 0.6727(2) 0.74339(14) 0.17641(14) 0.0220(6) Uani 1 1 d .
C47 C 0.5789(2) 0.73040(14) 0.15913(13) 0.0211(6) Uani 1 1 d .
C48 C 0.56196(19) 0.65317(14) 0.15441(13) 0.0205(6) Uani 1 1 d .
C49 C 0.47608(19) 0.63796(14) 0.17866(13) 0.0197(6) Uani 1 1 d .
C50 C 0.46540(18) 0.58354(14) 0.21840(13) 0.0191(5) Uani 1 1 d .
C51 C 0.39697(18) 0.58230(14) 0.25921(14) 0.0191(5) Uani 1 1 d .
C52 C 0.42487(18) 0.54886(13) 0.31632(14) 0.0191(5) Uani 1 1 d .
C53 C 0.39204(17) 0.56853(13) 0.37372(14) 0.0181(5) Uani 1 1 d .
C54 C 0.44717(18) 0.56673(13) 0.42849(13) 0.0180(5) Uani 1 1 d .
C55 C 0.43969(18) 0.61441(14) 0.47938(13) 0.0187(5) Uani 1 1 d .
C56 C 0.52274(19) 0.62295(14) 0.50893(13) 0.0195(6) Uani 1 1 d .
C57 C 0.54645(19) 0.68466(14) 0.54979(13) 0.0205(6) Uani 1 1 d .
C58 C 0.62884(19) 0.70989(15) 0.52553(13) 0.0210(6) Uani 1 1 d .
C59 C 0.64884(18) 0.77913(15) 0.51558(14) 0.0209(6) Uani 1 1 d .
C60 C 0.72292(18) 0.78302(15) 0.48304(15) 0.0226(6) Uani 1 1 d .
C61 C 0.75187(18) 0.71367(15) 0.47253(15) 0.0220(6) Uani 1 1 d .
C62 C 0.78477(17) 0.69610(15) 0.41189(15) 0.0222(6) Uani 1 1 d .
C63 C 0.78702(18) 0.75180(15) 0.36820(16) 0.0223(6) Uani 1 1 d .
C64 C 0.79081(18) 0.74308(14) 0.29632(15) 0.0218(6) Uani 1 1 d .
C65 C 0.74501(17) 0.67909(14) 0.27180(14) 0.0190(6) Uani 1 1 d .
C66 C 0.69362(18) 0.67869(14) 0.21566(14) 0.0194(6) Uani 1 1 d .
C67 C 0.63183(18) 0.62805(14) 0.20344(13) 0.0188(5) Uani 1 1 d .
C68 C 0.62100(17) 0.57506(13) 0.24689(13) 0.0174(5) Uani 1 1 d .
C69 C 0.53690(18) 0.53705(14) 0.24618(13) 0.0187(5) Uani 1 1 d .
C70 C 0.51130(18) 0.52838(13) 0.31457(13) 0.0172(5) Uani 1 1 d .
C71 C 0.56553(18) 0.52995(13) 0.36815(14) 0.0181(5) Uani 1 1 d .
C72 C 0.53351(18) 0.54805(13) 0.42726(13) 0.0180(5) Uani 1 1 d .
C73 C 0.57997(18) 0.58170(14) 0.47911(13) 0.0192(5) Uani 1 1 d .
C74 C 0.67613(18) 0.59415(14) 0.48094(13) 0.0196(6) Uani 1 1 d .
C75 C 0.69071(18) 0.66949(15) 0.49823(14) 0.0215(6) Uani 1 1 d .
C76 C 0.70000(18) 0.58807(14) 0.41246(14) 0.0189(5) Uani 1 1 d .
C77 C 0.75186(17) 0.63326(14) 0.38396(14) 0.0198(6) Uani 1 1 d .
C78 C 0.73485(17) 0.62619(14) 0.31471(14) 0.0184(5) Uani 1 1 d .
C79 C 0.67586(17) 0.57413(13) 0.30147(13) 0.0170(5) Uani 1 1 d .
C80 C 0.66011(18) 0.53737(13) 0.36309(14) 0.0184(5) Uani 1 1 d .
C81 C 0.2890(2) 0.95370(16) 0.24706(15) 0.0263(6) Uani 1 1 d .
C82 C 0.22373(18) 0.89974(15) 0.40355(14) 0.0216(6) Uani 1 1 d .
C83 C 0.5288(2) 1.01085(15) 0.22582(16) 0.0282(7) Uani 1 1 d .
C84 C 0.15727(19) 0.71031(17) 0.31697(16) 0.0279(7) Uani 1 1 d .
C85 C 0.6820(2) 1.01128(16) 0.38581(19) 0.0332(8) Uani 1 1 d .
C86 C 0.6035(2) 0.87648(16) 0.58718(15) 0.0256(6) Uani 1 1 d .
C87 C 0.8277(2) 0.88023(17) 0.47536(18) 0.0320(7) Uani 1 1 d .
C88 C 0.7262(2) 0.75248(17) 0.11849(17) 0.0334(8) Uani 1 1 d .
C89 C 0.5659(2) 0.62371(16) 0.08656(15) 0.0268(7) Uani 1 1 d .
C90 C 0.5522(2) 0.66745(17) 0.62111(15) 0.0323(7) Uani 1 1 d .
C91 C 0.8850(2) 0.74056(16) 0.28246(18) 0.0292(7) Uani 1 1 d .
C92 C 0.5359(2) 0.46819(15) 0.20989(16) 0.0270(7) Uani 1 1 d .
C93 C 0.7312(2) 0.54912(16) 0.52677(15) 0.0248(6) Uani 1 1 d .
C94 C 0.7065(2) 0.46738(15) 0.36702(14) 0.0229(6) Uani 1 1 d .
C95 C 1.0071(3) 0.5363(3) 0.5101(3) 0.0646(14) Uani 1 1 d .
H95A H 0.9710 0.5454 0.5454 0.078 Uiso 1 1 calc R
H95B H 1.0668 0.5406 0.5273 0.078 Uiso 1 1 calc R
C96 C 0.9906(4) 0.5910(3) 0.4624(3) 0.0681(14) Uani 1 1 d .
H96A H 0.9327 0.5848 0.4422 0.082 Uiso 1 1 calc R
H96B H 1.0307 0.5853 0.4291 0.082 Uiso 1 1 calc R
C97 C 0.9987(4) 0.6631(3) 0.4879(2) 0.0656(14) Uani 1 1 d .
H97A H 0.9585 0.6698 0.5204 0.098 Uiso 1 1 calc R
H97B H 0.9862 0.6958 0.4534 0.098 Uiso 1 1 calc R
H97C H 1.0565 0.6706 0.5064 0.098 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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 '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_3
N Sc1 C27 165.25(10) .
N Sc1 C26 150.53(10) .
C27 Sc1 C26 36.91(11) .
N Sc1 C10 143.56(10) .
C27 Sc1 C10 36.72(10) .
C26 Sc1 C10 65.58(10) .
N Sc1 C25 132.41(10) .
C27 Sc1 C25 61.56(11) .
C26 Sc1 C25 34.70(10) .
C10 Sc1 C25 70.95(10) .
N Sc1 C28 130.65(10) .
C27 Sc1 C28 34.71(10) .
C26 Sc1 C28 61.39(10) .
C10 Sc1 C28 56.84(10) .
C25 Sc1 C28 93.52(10) .
N Sc1 C9 125.63(9) .
C27 Sc1 C9 63.04(10) .
C26 Sc1 C9 74.90(10) .
C10 Sc1 C9 33.65(10) .
C25 Sc1 C9 59.12(9) .
C28 Sc1 C9 90.10(10) .
N Sc1 C8 123.36(9) .
C27 Sc1 C8 70.64(10) .
C26 Sc1 C8 61.33(9) .
C10 Sc1 C8 57.72(10) .
C25 Sc1 C8 32.64(9) .
C28 Sc1 C8 104.94(10) .
C9 Sc1 C8 31.41(9) .
N Sc1 C11 117.44(9) .
C27 Sc1 C11 55.31(10) .
C26 Sc1 C11 91.35(10) .
C10 Sc1 C11 31.61(10) .
C25 Sc1 C11 102.55(10) .
C28 Sc1 C11 52.65(9) .
C9 Sc1 C11 55.24(9) .
C8 Sc1 C11 85.41(9) .
N Sc1 C47 122.67(9) .
C27 Sc1 C47 58.14(10) .
C26 Sc1 C47 31.15(10) .
C10 Sc1 C47 93.29(10) .
C25 Sc1 C47 55.48(9) .
C28 Sc1 C47 64.15(10) .
C9 Sc1 C47 105.93(9) .
C8 Sc1 C47 87.52(9) .
C11 Sc1 C47 111.45(9) .
N Sc1 C29 113.22(9) .
C27 Sc1 C29 53.48(10) .
C26 Sc1 C29 88.24(10) .
C10 Sc1 C29 52.10(10) .
C25 Sc1 C29 114.29(10) .
C28 Sc1 C29 30.64(9) .
C9 Sc1 C29 82.88(9) .
C8 Sc1 C29 109.81(9) .
C11 Sc1 C29 29.91(8) .
C47 Sc1 C29 94.74(9) .
N Sc1 Sc3 29.54(6) .
C27 Sc1 Sc3 143.03(8) .
C26 Sc1 Sc3 179.93(9) .
C10 Sc1 Sc3 114.35(7) .
C25 Sc1 Sc3 145.32(7) .
C28 Sc1 Sc3 118.56(7) .
C9 Sc1 Sc3 105.05(6) .
C8 Sc1 Sc3 118.66(6) .
C11 Sc1 Sc3 88.58(6) .
C47 Sc1 Sc3 148.91(7) .
C29 Sc1 Sc3 91.70(6) .
N Sc2 C61 167.50(10) .
N Sc2 C62 154.77(10) .
C61 Sc2 C62 37.65(11) .
N Sc2 C60 134.51(10) .
C61 Sc2 C60 36.41(10) .
C62 Sc2 C60 64.79(10) .
N Sc2 C75 136.75(10) .
C61 Sc2 C75 35.88(11) .
C62 Sc2 C75 64.19(11) .
C60 Sc2 C75 57.47(10) .
N Sc2 C63 127.55(10) .
C61 Sc2 C63 61.86(11) .
C62 Sc2 C63 34.45(10) .
C60 Sc2 C63 69.13(11) .
C75 Sc2 C63 95.62(10) .
N Sc2 C77 128.84(10) .
C61 Sc2 C77 62.04(10) .
C62 Sc2 C77 34.67(10) .
C60 Sc2 C77 96.41(10) .
C75 Sc2 C77 68.74(10) .
C63 Sc2 C77 57.74(9) .
N Sc2 C59 112.40(9) .
C61 Sc2 C59 55.36(10) .
C62 Sc2 C59 91.56(10) .
C60 Sc2 C59 31.57(10) .
C75 Sc2 C59 53.07(9) .
C63 Sc2 C59 100.67(10) .
C77 Sc2 C59 115.82(9) .
N Sc2 C42 113.83(9) .
C61 Sc2 C42 69.62(11) .
C62 Sc2 C42 59.44(10) .
C60 Sc2 C42 55.84(10) .
C75 Sc2 C42 104.89(10) .
C63 Sc2 C42 30.90(9) .
C77 Sc2 C42 88.27(9) .
C59 Sc2 C42 83.06(9) .
N Sc2 C58 113.24(9) .
C61 Sc2 C58 55.26(10) .
C62 Sc2 C58 91.34(10) .
C60 Sc2 C58 53.22(10) .
C75 Sc2 C58 31.57(9) .
C63 Sc2 C58 115.72(10) .
C77 Sc2 C58 100.23(9) .
C59 Sc2 C58 30.42(9) .
C42 Sc2 C58 109.05(10) .
N Sc2 C76 117.58(9) .
C61 Sc2 C76 68.30(10) .
C62 Sc2 C76 57.86(9) .
C60 Sc2 C76 104.14(9) .
C75 Sc2 C76 55.17(9) .
C63 Sc2 C76 86.67(9) .
C77 Sc2 C76 29.46(9) .
C59 Sc2 C76 108.24(9) .
C42 Sc2 C76 116.33(9) .
C58 Sc2 C76 82.46(9) .
N Sc2 Sc3 38.05(6) .
C61 Sc2 Sc3 130.37(8) .
C62 Sc2 Sc3 164.53(8) .
C60 Sc2 Sc3 110.90(7) .
C75 Sc2 Sc3 100.68(7) .
C63 Sc2 Sc3 160.31(7) .
C77 Sc2 Sc3 139.28(7) .
C59 Sc2 Sc3 80.78(6) .
C42 Sc2 Sc3 131.92(6) .
C58 Sc2 Sc3 75.23(6) .
C76 Sc2 Sc3 111.72(6) .
N Sc3 C35 161.84(10) .
N Sc3 C16 147.68(10) .
C35 Sc3 C16 37.80(10) .
N Sc3 C34 146.07(10) .
C35 Sc3 C34 37.17(10) .
C16 Sc3 C34 66.25(10) .
N Sc3 C36 127.09(10) .
C35 Sc3 C36 34.92(10) .
C16 Sc3 C36 58.31(9) .
C34 Sc3 C36 61.87(10) .
N Sc3 C15 130.07(9) .
C35 Sc3 C15 64.92(10) .
C16 Sc3 C15 34.92(9) .
C34 Sc3 C15 75.22(9) .
C36 Sc3 C15 92.70(9) .
N Sc3 C33 131.79(9) .
C35 Sc3 C33 62.15(10) .
C16 Sc3 C33 72.10(10) .
C34 Sc3 C33 34.01(10) .
C36 Sc3 C33 93.89(10) .
C15 Sc3 C33 59.66(9) .
N Sc3 C17 118.39(9) .
C35 Sc3 C17 57.33(9) .
C16 Sc3 C17 33.45(9) .
C34 Sc3 C17 93.58(9) .
C36 Sc3 C17 54.13(9) .
C15 Sc3 C17 58.11(9) .
C33 Sc3 C17 105.53(9) .
N Sc3 C14 126.06(9) .
C35 Sc3 C14 72.09(10) .
C16 Sc3 C14 59.01(9) .
C34 Sc3 C14 61.13(10) .
C36 Sc3 C14 106.74(9) .
C15 Sc3 C14 31.54(9) .
C33 Sc3 C14 33.03(9) .
C17 Sc3 C14 88.43(9) .
N Sc3 C37 111.28(9) .
C35 Sc3 C37 54.99(10) .
C16 Sc3 C37 54.42(9) .
C34 Sc3 C37 89.91(9) .
C36 Sc3 C37 31.45(9) .
C15 Sc3 C37 86.54(9) .
C33 Sc3 C37 116.65(9) .
C17 Sc3 C37 30.98(8) .
C14 Sc3 C37 113.39(9) .
N Sc3 C55 116.56(9) .
C35 Sc3 C55 58.49(9) .
C16 Sc3 C55 94.68(9) .
C34 Sc3 C55 32.16(9) .
C36 Sc3 C55 63.73(9) .
C15 Sc3 C55 107.22(9) .
C33 Sc3 C55 55.46(9) .
C17 Sc3 C55 113.37(8) .
C14 Sc3 C55 88.04(9) .
C37 Sc3 C55 94.99(9) .
N Sc3 Sc2 39.09(7) .
C35 Sc3 Sc2 122.90(8) .
C16 Sc3 Sc2 137.01(8) .
C34 Sc3 Sc2 125.08(7) .
C36 Sc3 Sc2 88.99(7) .
C15 Sc3 Sc2 156.90(7) .
C33 Sc3 Sc2 143.22(7) .
C17 Sc3 Sc2 105.73(6) .
C14 Sc3 Sc2 163.30(7) .
C37 Sc3 Sc2 82.94(6) .
C55 Sc3 Sc2 94.18(6) .
Sc3 N Sc2 102.86(10) .
Sc3 N Sc1 120.06(11) .
Sc2 N Sc1 136.97(11) .
F3A F3 C81 71.5(7) .
F3 F3A C81 74.1(6) .
F6A F4 F5A 114.9(4) .
F6A F4 C82 61.0(3) .
F5A F4 C82 59.6(3) .
F6 F4A F5 115.8(4) .
F6 F4A C82 60.2(3) .
F5 F4A C82 59.3(3) .
F6A F5 F4A 117.6(4) .
F6A F5 C82 63.1(3) .
F4A F5 C82 61.6(3) .
F6 F5A F4 118.6(4) .
F6 F5A C82 61.8(3) .
F4 F5A C82 61.7(3) .
F5A F6 F4A 126.0(5) .
F5A F6 C82 64.4(3) .
F4A F6 C82 65.7(3) .
F5 F6A F4 126.2(4) .
F5 F6A C82 64.3(3) .
F4 F6A C82 64.1(3) .
F8A F7 C83 61.7(5) .
F8A F7 F9A 103.5(8) .
C83 F7 F9A 47.4(5) .
F9 F7A C83 61.3(5) .
F9 F7A F8 101.0(6) .
C83 F7A F8 47.7(4) .
F9A F8 C83 69(2) .
F9A F8 F7A 117(3) .
C83 F8 F7A 52.4(6) .
F7 F8A C83 73.5(5) .
F7 F8A F9 125.9(6) .
C83 F8A F9 57.7(4) .
F7A F9 C83 77.3(6) .
F7A F9 F8A 135.1(8) .
C83 F9 F8A 59.3(4) .
F8 F9A C83 84(2) .
F8 F9A F7 136(3) .
C83 F9A F7 56.7(6) .
F15A F13 C85 68.3(10) .
F15A F13 F14A 114.1(15) .
C85 F13 F14A 50.3(6) .
F14 F13A C85 69.9(12) .
F14 F13A F15 110.3(16) .
C85 F13A F15 49.0(5) .
F13A F14 C85 80.0(12) .
F13A F14 F15A 130.1(15) .
C85 F14 F15A 51.5(5) .
F15 F14A C85 75.3(11) .
F15 F14A F13 122.5(14) .
C85 F14A F13 52.3(5) .
F14A F15 C85 69.9(8) .
F14A F15 F13A 117.1(10) .
C85 F15 F13A 50.7(4) .
F13 F15A C85 76.5(10) .
F13 F15A F14 124.1(13) .
C85 F15A F14 53.4(5) .
F22B F22A C88 77.5(4) .
F22A F22B C88 61.6(4) .
F26A F25 C89 63.2(3) .
F26A F25 F25A 109.9(5) .
C89 F25 F25A 49.2(3) .
F26 F25A C89 86.3(7) .
F26 F25A F25 140.1(8) .
C89 F25A F25 61.5(4) .
F25A F26 C89 58.6(5) .
F25A F26 F27A 107.4(6) .
C89 F26 F27A 51.6(3) .
F25 F26A C89 66.7(4) .
F25 F26A F27 113.4(5) .
C89 F26A F27 55.3(3) .
F27A F27 C89 79.0(4) .
F27A F27 F26A 138.9(5) .
C89 F27 F26A 60.3(3) .
F27 F27A C89 62.7(4) .
F27 F27A F26 105.4(6) .
C89 F27A F26 51.0(3) .
F29 F28A C90 75.4(8) .
F29 F28A F30 128.3(9) .
C90 F28A F30 57.1(5) .
F28A F29 C90 59.5(5) .
F28A F29 F30A 95.8(8) .
C90 F29 F30A 43.8(6) .
F30 F29A C90 54.6(7) .
F29A F30 C90 91.8(9) .
F29A F30 F28A 148.7(11) .
C90 F30 F28A 57.2(5) .
C90 F30A F29 53.0(7) .
F36A F34 C92 58.0(4) .
F36A F34 F34A 105.4(5) .
C92 F34 F34A 55.3(3) .
F36 F34A C92 64.2(5) .
F36 F34A F34 117.8(8) .
C92 F34A F34 58.3(4) .
F36A F35 C92 59.1(4) .
F36A F35 F35A 117.3(5) .
C92 F35 F35A 64.1(4) .
F36 F35A F35 106.7(6) .
F36 F35A C92 55.1(4) .
F35 F35A C92 57.8(4) .
F34A F36 C92 72.5(6) .
F34A F36 F35A 136.0(9) .
C92 F36 F35A 65.9(5) .
F34 F36A F35 135.3(7) .
F34 F36A C92 70.8(5) .
F35 F36A C92 66.0(5) .
C5 C1 C9 108.5(2) .
C5 C1 C81 113.4(2) .
C9 C1 C81 109.6(2) .
C5 C1 C2 100.0(2) .
C9 C1 C2 112.1(2) .
C81 C1 C2 113.0(2) .
C12 C2 C3 123.6(3) .
C12 C2 C1 121.5(2) .
C3 C2 C1 110.2(2) .
C2 C3 C4 98.7(2) .
C2 C3 C15 111.7(2) .
C4 C3 C15 110.6(2) .
C2 C3 C82 116.1(2) .
C4 C3 C82 111.4(2) .
C15 C3 C82 108.1(2) .
C5 C4 C18 120.7(2) .
C5 C4 C3 112.9(2) .
C18 C4 C3 122.3(2) .
C4 C5 C6 121.4(3) .
C4 C5 C1 110.9(2) .
C6 C5 C1 124.5(2) .
C20 C6 C5 117.5(3) .
C20 C6 C7 119.1(3) .
C5 C6 C7 120.3(3) .
C6 C7 C8 109.9(2) .
C6 C7 C23 109.5(2) .
C8 C7 C23 99.9(2) .
C6 C7 C83 113.4(2) .
C8 C7 C83 111.2(2) .
C23 C7 C83 112.1(2) .
C9 C8 C25 122.5(3) .
C9 C8 C7 123.9(2) .
C25 C8 C7 109.9(3) .
C9 C8 Sc1 71.95(16) .
C25 C8 Sc1 69.01(15) .
C7 C8 Sc1 113.74(17) .
C8 C9 C10 116.7(3) .
C8 C9 C1 121.3(3) .
C10 C9 C1 120.4(3) .
C8 C9 Sc1 76.64(16) .
C10 C9 Sc1 66.11(15) .
C1 C9 Sc1 114.94(17) .
C11 C10 C9 117.7(2) .
C11 C10 C27 109.0(2) .
C9 C10 C27 122.0(3) .
C11 C10 Sc1 88.16(17) .
C9 C10 Sc1 80.24(17) .
C27 C10 Sc1 68.60(15) .
C29 C11 C10 107.6(2) .
C29 C11 C12 122.2(3) .
C10 C11 C12 122.4(3) .
C29 C11 Sc1 78.23(16) .
C10 C11 Sc1 60.23(15) .
C12 C11 Sc1 101.75(17) .
C2 C12 C11 120.8(3) .
C2 C12 C13 121.3(3) .
C11 C12 C13 116.4(2) .
C14 C13 C12 110.6(2) .
C14 C13 C31 100.8(2) .
C12 C13 C31 113.4(2) .
C14 C13 C84 112.3(2) .
C12 C13 C84 110.4(2) .
C31 C13 C84 109.0(2) .
C15 C14 C33 121.8(3) .
C15 C14 C13 123.8(3) .
C33 C14 C13 109.7(2) .
C15 C14 Sc3 69.99(15) .
C33 C14 Sc3 69.55(15) .
C13 C14 Sc3 112.77(17) .
C14 C15 C16 117.5(3) .
C14 C15 C3 120.3(2) .
C16 C15 C3 120.1(2) .
C14 C15 Sc3 78.47(16) .
C16 C15 Sc3 65.09(14) .
C3 C15 Sc3 112.58(16) .
C17 C16 C15 117.8(2) .
C17 C16 C35 107.2(2) .
C15 C16 C35 121.8(2) .
C17 C16 Sc3 84.38(15) .
C15 C16 Sc3 79.99(15) .
C35 C16 Sc3 69.40(14) .
C37 C17 C16 108.4(2) .
C37 C17 C18 120.4(2) .
C16 C17 C18 122.9(2) .
C37 C17 Sc3 78.67(15) .
C16 C17 Sc3 62.18(14) .
C18 C17 Sc3 99.09(16) .
C19 C18 C4 117.5(2) .
C19 C18 C17 117.2(2) .
C4 C18 C17 118.9(2) .
C20 C19 C18 121.5(3) .
C20 C19 C39 108.4(2) .
C18 C19 C39 123.6(2) .
C6 C20 C19 121.2(3) .
C6 C20 C21 126.1(3) .
C19 C20 C21 108.7(2) .
C22 C21 C20 108.5(2) .
C22 C21 C40 112.1(2) .
C20 C21 C40 101.6(2) .
C22 C21 C85 112.7(2) .
C20 C21 C85 109.8(2) .
C40 C21 C85 111.5(3) .
C23 C22 C43 117.3(3) .
C23 C22 C21 120.3(3) .
C43 C22 C21 119.2(3) .
C22 C23 C24 120.7(3) .
C22 C23 C7 125.1(3) .
C24 C23 C7 109.6(3) .
C45 C24 C23 121.5(3) .
C45 C24 C25 123.3(3) .
C23 C24 C25 109.9(2) .
C8 C25 C26 122.7(3) .
C8 C25 C24 106.7(3) .
C26 C25 C24 119.6(3) .
C8 C25 Sc1 78.35(16) .
C26 C25 Sc1 66.34(15) .
C24 C25 Sc1 95.14(17) .
C47 C26 C25 117.3(3) .
C47 C26 C27 118.5(3) .
C25 C26 C27 115.1(3) .
C47 C26 Sc1 90.47(17) .
C25 C26 Sc1 78.96(16) .
C27 C26 Sc1 70.15(15) .
C28 C27 C26 116.8(3) .
C28 C27 C10 105.9(2) .
C26 C27 C10 120.5(3) .
C28 C27 Sc1 81.50(17) .
C26 C27 Sc1 72.95(16) .
C10 C27 Sc1 74.68(15) .
C29 C28 C49 120.2(3) .
C29 C28 C27 108.3(3) .
C49 C28 C27 124.9(3) .
C29 C28 Sc1 85.88(17) .
C49 C28 Sc1 93.93(18) .
C27 C28 Sc1 63.79(15) .
C11 C29 C30 122.9(3) .
C11 C29 C28 109.0(3) .
C30 C29 C28 121.5(3) .
C11 C29 Sc1 71.85(16) .
C30 C29 Sc1 107.34(18) .
C28 C29 Sc1 63.48(16) .
C51 C30 C31 118.5(3) .
C51 C30 C29 116.5(3) .
C31 C30 C29 117.3(3) .
C32 C31 C30 120.6(3) .
C32 C31 C13 110.0(2) .
C30 C31 C13 123.4(3) .
C31 C32 C53 121.4(3) .
C31 C32 C33 110.7(2) .
C53 C32 C33 120.5(3) .
C34 C33 C14 122.5(3) .
C34 C33 C32 121.9(2) .
C14 C33 C32 106.4(2) .
C34 C33 Sc3 66.68(15) .
C14 C33 Sc3 77.43(15) .
C32 C33 Sc3 99.01(16) .
C33 C34 C55 116.1(2) .
C33 C34 C35 117.0(2) .
C55 C34 C35 115.4(3) .
C33 C34 Sc3 79.31(15) .
C55 C34 Sc3 88.45(16) .
C35 C34 Sc3 68.35(14) .
C36 C35 C34 117.6(2) .
C36 C35 C16 106.7(2) .
C34 C35 C16 119.0(2) .
C36 C35 Sc3 81.65(16) .
C34 C35 Sc3 74.48(14) .
C16 C35 Sc3 72.80(14) .
C37 C36 C35 108.2(2) .
C37 C36 C57 122.6(3) .
C35 C36 C57 126.9(3) .
C37 C36 Sc3 82.13(16) .
C35 C36 Sc3 63.43(15) .
C57 C36 Sc3 107.05(17) .
C17 C37 C36 109.5(3) .
C17 C37 C38 124.0(2) .
C36 C37 C38 125.3(2) .
C17 C37 Sc3 70.35(15) .
C36 C37 Sc3 66.42(15) .
C38 C37 Sc3 119.85(17) .
C59 C38 C39 106.2(2) .
C59 C38 C37 106.5(2) .
C39 C38 C37 109.1(2) .
C59 C38 C86 114.9(2) .
C39 C38 C86 110.2(2) .
C37 C38 C86 109.6(2) .
C40 C39 C19 111.1(3) .
C40 C39 C38 125.8(3) .
C19 C39 C38 120.9(2) .
C39 C40 C41 124.2(3) .
C39 C40 C21 108.6(2) .
C41 C40 C21 124.4(3) .
C42 C41 C60 103.6(2) .
C42 C41 C87 110.7(3) .
C60 C41 C87 111.5(3) .
C42 C41 C40 106.2(2) .
C60 C41 C40 108.4(2) .
C87 C41 C40 115.5(2) .
C63 C42 C43 109.5(3) .
C63 C42 C41 125.3(3) .
C43 C42 C41 124.0(3) .
C63 C42 Sc2 66.88(16) .
C43 C42 Sc2 104.97(18) .
C41 C42 Sc2 87.73(17) .
C22 C43 C44 121.9(3) .
C22 C43 C42 123.8(3) .
C44 C43 C42 108.8(3) .
C45 C44 C43 120.1(3) .
C45 C44 C64 124.5(3) .
C43 C44 C64 109.2(3) .
C44 C45 C24 117.9(3) .
C44 C45 C46 121.3(3) .
C24 C45 C46 118.6(3) .
C47 C46 C45 110.4(2) .
C47 C46 C66 99.2(2) .
C45 C46 C66 109.1(2) .
C47 C46 C88 114.1(3) .
C45 C46 C88 109.2(2) .
C66 C46 C88 114.5(2) .
C26 C47 C46 124.5(3) .
C26 C47 C48 125.2(3) .
C46 C47 C48 110.0(2) .
C26 C47 Sc1 58.38(15) .
C46 C47 Sc1 109.37(18) .
C48 C47 Sc1 100.37(16) .
C49 C48 C47 109.1(2) .
C49 C48 C67 109.0(2) .
C47 C48 C67 99.0(2) .
C49 C48 C89 109.9(2) .
C47 C48 C89 113.9(2) .
C67 C48 C89 115.5(2) .
C50 C49 C28 118.5(3) .
C50 C49 C48 120.9(3) .
C28 C49 C48 118.4(3) .
C49 C50 C51 121.0(3) .
C49 C50 C69 124.9(3) .
C51 C50 C69 109.0(2) .
C30 C51 C52 121.2(3) .
C30 C51 C50 122.2(3) .
C52 C51 C50 108.8(3) .
C53 C52 C51 120.0(3) .
C53 C52 C70 120.9(3) .
C51 C52 C70 110.2(2) .
C54 C53 C52 117.5(3) .
C54 C53 C32 117.4(2) .
C52 C53 C32 117.8(3) .
C53 C54 C72 122.3(2) .
C53 C54 C55 121.7(3) .
C72 C54 C55 108.3(3) .
C56 C55 C54 106.4(2) .
C56 C55 C34 126.3(3) .
C54 C55 C34 122.2(3) .
C56 C55 Sc3 92.48(16) .
C54 C55 Sc3 100.51(17) .
C34 C55 Sc3 59.38(14) .
C73 C56 C55 110.0(3) .
C73 C56 C57 125.2(3) .
C55 C56 C57 121.8(2) .
C56 C57 C58 104.3(2) .
C56 C57 C36 106.3(2) .
C58 C57 C36 107.1(2) .
C56 C57 C90 112.3(2) .
C58 C57 C90 114.4(3) .
C36 C57 C90 111.8(2) .
C59 C58 C75 107.7(3) .
C59 C58 C57 124.8(3) .
C75 C58 C57 126.5(3) .
C59 C58 Sc2 74.07(17) .
C75 C58 Sc2 62.57(16) .
C57 C58 Sc2 120.01(18) .
C60 C59 C58 109.3(3) .
C60 C59 C38 125.0(3) .
C58 C59 C38 124.1(3) .
C60 C59 Sc2 63.12(16) .
C58 C59 Sc2 75.51(17) .
C38 C59 Sc2 116.24(18) .
C59 C60 C61 108.0(3) .
C59 C60 C41 122.9(3) .
C61 C60 C41 125.6(3) .
C59 C60 Sc2 85.31(18) .
C61 C60 Sc2 65.56(16) .
C41 C60 Sc2 98.78(18) .
C75 C61 C60 105.9(3) .
C75 C61 C62 119.1(3) .
C60 C61 C62 119.4(3) .
C75 C61 Sc2 78.49(17) .
C60 C61 Sc2 78.03(16) .
C62 C61 Sc2 73.89(16) .
C63 C62 C77 114.0(3) .
C63 C62 C61 114.7(3) .
C77 C62 C61 114.8(3) .
C63 C62 Sc2 80.10(16) .
C77 C62 Sc2 80.24(16) .
C61 C62 Sc2 68.47(15) .
C42 C63 C62 124.2(3) .
C42 C63 C64 109.0(3) .
C62 C63 C64 124.1(3) .
C42 C63 Sc2 82.22(17) .
C62 C63 Sc2 65.46(15) .
C64 C63 Sc2 110.40(18) .
C65 C64 C44 109.0(2) .
C65 C64 C63 112.2(2) .
C44 C64 C63 101.4(2) .
C65 C64 C91 110.6(2) .
C44 C64 C91 115.8(2) .
C63 C64 C91 107.6(3) .
C66 C65 C78 117.8(3) .
C66 C65 C64 122.1(3) .
C78 C65 C64 117.5(3) .
C65 C66 C67 121.2(3) .
C65 C66 C46 123.2(3) .
C67 C66 C46 111.2(3) .
C66 C67 C68 121.1(3) .
C66 C67 C48 110.8(2) .
C68 C67 C48 124.1(3) .
C79 C68 C67 117.1(3) .
C79 C68 C69 119.4(2) .
C67 C68 C69 120.1(3) .
C68 C69 C50 109.5(2) .
C68 C69 C70 109.5(2) .
C50 C69 C70 100.9(2) .
C68 C69 C92 113.9(2) .
C50 C69 C92 110.1(2) .
C70 C69 C92 112.2(2) .
C71 C70 C52 120.9(2) .
C71 C70 C69 125.7(2) .
C52 C70 C69 108.2(2) .
C70 C71 C72 119.4(3) .
C70 C71 C80 120.2(2) .
C72 C71 C80 117.0(3) .
C54 C72 C71 119.0(3) .
C54 C72 C73 107.9(2) .
C71 C72 C73 126.1(3) .
C56 C73 C72 107.4(3) .
C56 C73 C74 124.8(3) .
C72 C73 C74 122.7(2) .
C75 C74 C76 105.0(2) .
C75 C74 C93 109.4(2) .
C76 C74 C93 112.8(2) .
C75 C74 C73 106.8(2) .
C76 C74 C73 106.1(2) .
C93 C74 C73 116.1(2) .
C58 C75 C61 109.1(3) .
C58 C75 C74 122.6(3) .
C61 C75 C74 125.6(3) .
C58 C75 Sc2 85.85(17) .
C61 C75 Sc2 65.62(16) .
C74 C75 Sc2 100.33(17) .
C77 C76 C74 124.3(3) .
C77 C76 C80 110.0(2) .
C74 C76 C80 125.2(2) .
C77 C76 Sc2 63.45(15) .
C74 C76 Sc2 85.06(15) .
C80 C76 Sc2 115.46(17) .
C76 C77 C62 125.1(3) .
C76 C77 C78 107.8(3) .
C62 C77 C78 121.3(3) .
C76 C77 Sc2 87.09(17) .
C62 C77 Sc2 65.09(14) .
C78 C77 Sc2 97.23(16) .
C65 C78 C79 121.1(3) .
C65 C78 C77 123.9(3) .
C79 C78 C77 109.7(2) .
C68 C79 C78 121.6(2) .
C68 C79 C80 125.8(2) .
C78 C79 C80 108.7(2) .
C71 C80 C79 109.3(2) .
C71 C80 C76 111.7(2) .
C79 C80 C76 101.2(2) .
C71 C80 C94 112.2(2) .
C79 C80 C94 110.7(2) .
C76 C80 C94 111.2(2) .
F2 C81 F1 106.2(3) .
F2 C81 F3A 119.4(5) .
F1 C81 F3A 90.9(7) .
F2 C81 F3 94.1(8) .
F1 C81 F3 122.0(9) .
F3A C81 F3 34.4(3) .
F2 C81 C1 112.1(3) .
F1 C81 C1 112.1(3) .
F3A C81 C1 113.9(3) .
F3 C81 C1 108.9(4) .
F6 C82 F6A 133.6(3) .
F6 C82 F5A 53.8(3) .
F6A C82 F5A 108.6(4) .
F6 C82 F5 109.8(3) .
F6A C82 F5 52.6(3) .
F5A C82 F5 139.8(3) .
F6 C82 F4 108.4(3) .
F6A C82 F4 54.9(3) .
F5A C82 F4 58.6(3) .
F5 C82 F4 106.0(3) .
F6 C82 F4A 54.0(3) .
F6A C82 F4A 106.1(4) .
F5A C82 F4A 105.1(4) .
F5 C82 F4A 59.1(3) .
F4 C82 F4A 137.6(3) .
F6 C82 C3 113.0(3) .
F6A C82 C3 113.4(3) .
F5A C82 C3 111.8(3) .
F5 C82 C3 108.4(3) .
F4 C82 C3 111.0(3) .
F4A C82 C3 111.4(3) .
F9A C83 F9 128.0(8) .
F9A C83 F8A 114.3(8) .
F9 C83 F8A 62.9(5) .
F9A C83 F8 27.4(9) .
F9 C83 F8 112.6(6) .
F8A C83 F8 132.1(6) .
F9A C83 F7 75.9(8) .
F9 C83 F7 104.3(4) .
F8A C83 F7 44.7(5) .
F8 C83 F7 101.8(6) .
F9A C83 F7A 105.0(8) .
F9 C83 F7A 41.4(5) .
F8A C83 F7A 103.5(7) .
F8 C83 F7A 79.9(7) .
F7 C83 F7A 137.8(5) .
F9A C83 C7 113.6(8) .
F9 C83 C7 114.6(3) .
F8A C83 C7 111.6(3) .
F8 C83 C7 112.4(6) .
F7 C83 C7 110.0(3) .
F7A C83 C7 108.0(4) .
F10 C84 F12 108.2(3) .
F10 C84 F11 108.0(3) .
F12 C84 F11 107.8(3) .
F10 C84 C13 110.3(3) .
F12 C84 C13 111.7(3) .
F11 C84 C13 110.6(3) .
F15A C85 F14A 109.0(8) .
F15A C85 F14 75.1(6) .
F14A C85 F14 129.2(8) .
F15A C85 F13 35.1(5) .
F14A C85 F13 77.4(8) .
F14 C85 F13 106.8(6) .
F15A C85 F15 132.6(5) .
F14A C85 F15 34.7(10) .
F14 C85 F15 104.8(6) .
F13 C85 F15 108.9(5) .
F15A C85 F13A 104.6(6) .
F14A C85 F13A 112.5(10) .
F14 C85 F13A 30.2(5) .
F13 C85 F13A 132.5(6) .
F15 C85 F13A 80.3(6) .
F15A C85 C21 111.8(5) .
F14A C85 C21 111.6(5) .
F14 C85 C21 113.0(4) .
F13 C85 C21 111.7(4) .
F15 C85 C21 111.4(3) .
F13A C85 C21 107.1(5) .
F18 C86 F17 108.1(3) .
F18 C86 F16 107.0(3) .
F17 C86 F16 107.4(3) .
F18 C86 C38 112.2(3) .
F17 C86 C38 112.0(3) .
F16 C86 C38 109.8(2) .
F20 C87 F21 107.9(3) .
F20 C87 F19 107.5(3) .
F21 C87 F19 108.0(3) .
F20 C87 C41 112.4(3) .
F21 C87 C41 109.3(3) .
F19 C87 C41 111.5(3) .
F24 C88 F23 105.6(3) .
F24 C88 F22A 94.9(4) .
F23 C88 F22A 118.5(3) .
F24 C88 F22B 129.1(4) .
F23 C88 F22B 85.3(3) .
F22A C88 F22B 40.9(3) .
F24 C88 C46 111.5(3) .
F23 C88 C46 112.3(3) .
F22A C88 C46 112.3(3) .
F22B C88 C46 109.3(3) .
F25A C89 F27 130.5(4) .
F25A C89 F26A 116.5(6) .
F27 C89 F26A 64.4(4) .
F25A C89 F25 69.2(5) .
F27 C89 F25 107.0(3) .
F26A C89 F25 50.1(3) .
F25A C89 F26 35.1(4) .
F27 C89 F26 108.4(3) .
F26A C89 F26 138.6(4) .
F25 C89 F26 101.5(3) .
F25A C89 F27A 110.2(5) .
F27 C89 F27A 38.2(3) .
F26A C89 F27A 102.4(4) .
F25 C89 F27A 136.3(4) .
F26 C89 F27A 77.5(3) .
F25A C89 C48 110.5(4) .
F27 C89 C48 115.8(3) .
F26A C89 C48 108.2(3) .
F25 C89 C48 112.1(3) .
F26 C89 C48 111.0(3) .
F27A C89 C48 108.6(3) .
F30A C90 F30 121.8(9) .
F30A C90 F28A 118.0(10) .
F30 C90 F28A 65.8(7) .
F30A C90 F28 19.4(5) .
F30 C90 F28 109.1(5) .
F28A C90 F28 129.3(7) .
F30A C90 F29 83.2(6) .
F30 C90 F29 108.2(5) .
F28A C90 F29 45.1(7) .
F28 C90 F29 101.6(4) .
F30A C90 F29A 104.3(7) .
F30 C90 F29A 33.6(4) .
F28A C90 F29A 99.3(8) .
F28 C90 F29A 86.2(5) .
F29 C90 F29A 138.8(5) .
F30A C90 C57 113.6(11) .
F30 C90 C57 115.6(4) .
F28A C90 C57 113.8(4) .
F28 C90 C57 112.9(5) .
F29 C90 C57 108.3(3) .
F29A C90 C57 105.4(4) .
F32 C91 F33 109.1(3) .
F32 C91 F31 107.1(3) .
F33 C91 F31 106.9(3) .
F32 C91 C64 112.0(3) .
F33 C91 C64 111.4(3) .
F31 C91 C64 110.1(2) .
F36A C92 F36 128.9(4) .
F36A C92 F35 54.9(5) .
F36 C92 F35 110.5(5) .
F36A C92 F34A 109.3(6) .
F36 C92 F34A 43.3(4) .
F35 C92 F34A 136.6(4) .
F36A C92 F34 51.2(5) .
F36 C92 F34 106.3(5) .
F35 C92 F34 105.4(5) .
F34A C92 F34 66.4(5) .
F36A C92 F35A 108.1(6) .
F36 C92 F35A 59.1(6) .
F35 C92 F35A 58.1(5) .
F34A C92 F35A 101.2(6) .
F34 C92 F35A 142.4(4) .
F36A C92 C69 116.2(4) .
F36 C92 C69 114.5(3) .
F35 C92 C69 111.2(3) .
F34A C92 C69 111.7(4) .
F34 C92 C69 108.5(3) .
F35A C92 C69 109.1(3) .
F38 C93 F39 107.8(3) .
F38 C93 F37 107.4(2) .
F39 C93 F37 106.4(2) .
F38 C93 C74 110.4(2) .
F39 C93 C74 111.7(2) .
F37 C93 C74 112.9(3) .
F42 C94 F41 107.2(3) .
F42 C94 F40 106.8(3) .
F41 C94 F40 107.4(3) .
F42 C94 C80 111.5(2) .
F41 C94 C80 111.9(2) .
F40 C94 C80 111.8(2) .
C96 C95 C95 118.2(6) 3_766
C95 C96 C97 114.9(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 N 2.044(2) .
Sc1 C27 2.274(3) .
Sc1 C26 2.311(3) .
Sc1 C10 2.356(3) .
Sc1 C25 2.477(3) .
Sc1 C28 2.507(3) .
Sc1 C9 2.539(3) .
Sc1 C8 2.598(3) .
Sc1 C11 2.712(3) .
Sc1 C47 2.714(3) .
Sc1 C29 2.794(3) .
Sc1 Sc3 3.4958(7) .
Sc2 N 2.037(2) .
Sc2 C61 2.229(3) .
Sc2 C62 2.302(3) .
Sc2 C60 2.395(3) .
Sc2 C75 2.398(3) .
Sc2 C63 2.493(3) .
Sc2 C77 2.501(3) .
Sc2 C59 2.676(3) .
Sc2 C42 2.686(3) .
Sc2 C58 2.694(3) .
Sc2 C76 2.793(3) .
Sc2 Sc3 3.1494(7) .
Sc3 N 1.991(2) .
Sc3 C35 2.242(3) .
Sc3 C16 2.289(3) .
Sc3 C34 2.325(3) .
Sc3 C36 2.481(3) .
Sc3 C15 2.485(3) .
Sc3 C33 2.488(3) .
Sc3 C17 2.575(3) .
Sc3 C14 2.591(3) .
Sc3 C37 2.681(3) .
Sc3 C55 2.700(3) .
F1 C81 1.305(4) .
F2 C81 1.304(4) .
F3 F3A 0.799(8) .
F3 C81 1.359(6) .
F3A C81 1.340(5) .
F4 F6A 1.227(6) .
F4 F5A 1.308(7) .
F4 C82 1.349(5) .
F4A F6 1.204(7) .
F4A F5 1.323(7) .
F4A C82 1.356(5) .
F5 F6A 1.168(6) .
F5 C82 1.325(4) .
F5A F6 1.182(7) .
F5A C82 1.321(5) .
F6 C82 1.291(5) .
F6A C82 1.312(5) .
F7 F8A 1.025(9) .
F7 C83 1.397(6) .
F7 F9A 1.621(16) .
F7A F9 0.949(13) .
F7A C83 1.402(7) .
F7A F8 1.742(15) .
F8 F9A 0.605(19) .
F8 C83 1.309(11) .
F8A C83 1.282(6) .
F8A F9 1.328(11) .
F9 C83 1.261(6) .
F9A C83 1.229(14) .
F10 C84 1.324(4) .
F11 C84 1.333(4) .
F12 C84 1.325(4) .
F13 F15A 0.785(11) .
F13 C85 1.327(8) .
F13 F14A 1.636(15) .
F13A F14 0.696(12) .
F13A C85 1.363(12) .
F13A F15 1.736(16) .
F14 C85 1.300(7) .
F14 F15A 1.566(14) .
F14A F15 0.78(2) .
F14A C85 1.290(9) .
F15 C85 1.329(6) .
F15A C85 1.268(10) .
F16 C86 1.334(4) .
F17 C86 1.319(4) .
F18 C86 1.318(4) .
F19 C87 1.319(5) .
F20 C87 1.315(4) .
F21 C87 1.317(4) .
F22A F22B 0.984(6) .
F22A C88 1.321(5) .
F22B C88 1.467(6) .
F23 C88 1.303(4) .
F24 C88 1.299(5) .
F25 F26A 1.156(7) .
F25 C89 1.383(5) .
F25 F25A 1.471(10) .
F25A F26 0.803(8) .
F25A C89 1.192(6) .
F26 C89 1.394(5) .
F26 F27A 1.751(7) .
F26A C89 1.344(6) .
F26A F27 1.395(7) .
F27 F27A 0.886(6) .
F27 C89 1.272(4) .
F27A C89 1.406(6) .
F28 C90 1.342(10) .
F28A F29 1.025(14) .
F28A C90 1.246(8) .
F28A F30 1.352(12) .
F29 C90 1.400(6) .
F29 F30A 1.741(17) .
F29A F30 0.845(9) .
F29A C90 1.526(11) .
F30 C90 1.245(6) .
F30A C90 1.21(2) .
F31 C91 1.338(4) .
F32 C91 1.323(4) .
F33 C91 1.329(4) .
F34 F36A 1.130(10) .
F34 C92 1.368(5) .
F34 F34A 1.474(10) .
F34A F36 0.952(9) .
F34A C92 1.323(7) .
F35 F36A 1.172(11) .
F35 C92 1.308(5) .
F35 F35A 1.311(10) .
F35A F36 1.307(11) .
F35A C92 1.390(7) .
F36 C92 1.249(5) .
F36A C92 1.228(7) .
F37 C93 1.333(4) .
F38 C93 1.331(4) .
F39 C93 1.331(4) .
F40 C94 1.331(3) .
F41 C94 1.325(4) .
F42 C94 1.321(4) .
C1 C5 1.523(4) .
C1 C9 1.532(4) .
C1 C81 1.550(4) .
C1 C2 1.555(4) .
C2 C12 1.354(4) .
C2 C3 1.535(4) .
C3 C4 1.539(4) .
C3 C15 1.543(4) .
C3 C82 1.561(4) .
C4 C5 1.392(4) .
C4 C18 1.402(4) .
C5 C6 1.410(4) .
C6 C20 1.387(4) .
C6 C7 1.523(4) .
C7 C8 1.532(4) .
C7 C23 1.533(4) .
C7 C83 1.557(4) .
C8 C9 1.392(4) .
C8 C25 1.431(4) .
C9 C10 1.427(4) .
C10 C11 1.422(4) .
C10 C27 1.460(4) .
C11 C29 1.423(4) .
C11 C12 1.453(4) .
C12 C13 1.535(4) .
C13 C14 1.526(4) .
C13 C31 1.538(4) .
C13 C84 1.545(4) .
C14 C15 1.383(4) .
C14 C33 1.447(4) .
C15 C16 1.444(4) .
C16 C17 1.426(4) .
C16 C35 1.468(4) .
C17 C37 1.407(4) .
C17 C18 1.456(4) .
C18 C19 1.400(4) .
C19 C20 1.393(4) .
C19 C39 1.462(4) .
C20 C21 1.531(4) .
C21 C22 1.513(4) .
C21 C40 1.550(4) .
C21 C85 1.556(4) .
C22 C23 1.384(4) .
C22 C43 1.402(4) .
C23 C24 1.409(4) .
C24 C45 1.402(4) .
C24 C25 1.452(4) .
C25 C26 1.436(4) .
C26 C47 1.404(4) .
C26 C27 1.452(4) .
C27 C28 1.443(4) .
C28 C29 1.428(4) .
C28 C49 1.434(4) .
C29 C30 1.426(4) .
C30 C51 1.408(4) .
C30 C31 1.416(4) .
C31 C32 1.380(4) .
C32 C53 1.442(4) .
C32 C33 1.461(4) .
C33 C34 1.416(4) .
C34 C55 1.438(4) .
C34 C35 1.458(4) .
C35 C36 1.435(4) .
C36 C37 1.412(4) .
C36 C57 1.533(4) .
C37 C38 1.523(4) .
C38 C59 1.510(4) .
C38 C39 1.514(4) .
C38 C86 1.537(4) .
C39 C40 1.349(4) .
C40 C41 1.542(4) .
C41 C42 1.516(4) .
C41 C60 1.528(4) .
C41 C87 1.539(4) .
C42 C63 1.392(4) .
C42 C43 1.450(4) .
C43 C44 1.411(4) .
C44 C45 1.382(5) .
C44 C64 1.526(4) .
C45 C46 1.524(4) .
C46 C47 1.523(4) .
C46 C66 1.536(4) .
C46 C88 1.553(4) .
C47 C48 1.535(4) .
C48 C49 1.517(4) .
C48 C67 1.541(4) .
C48 C89 1.555(4) .
C49 C50 1.375(4) .
C50 C51 1.436(4) .
C50 C69 1.534(4) .
C51 C52 1.417(4) .
C52 C53 1.412(4) .
C52 C70 1.428(4) .
C53 C54 1.400(4) .
C54 C72 1.416(4) .
C54 C55 1.437(4) .
C55 C56 1.423(4) .
C56 C73 1.398(4) .
C56 C57 1.516(4) .
C57 C58 1.519(4) .
C57 C90 1.545(4) .
C58 C59 1.409(4) .
C58 C75 1.414(4) .
C59 C60 1.406(4) .
C60 C61 1.453(4) .
C61 C75 1.434(4) .
C61 C62 1.463(4) .
C62 C63 1.431(4) .
C62 C77 1.444(4) .
C63 C64 1.539(4) .
C64 C65 1.518(4) .
C64 C91 1.541(4) .
C65 C66 1.391(4) .
C65 C78 1.394(4) .
C66 C67 1.402(4) .
C67 C68 1.405(4) .
C68 C79 1.394(4) .
C68 C69 1.523(4) .
C69 C70 1.544(4) .
C69 C92 1.550(4) .
C70 C71 1.372(4) .
C71 C72 1.431(4) .
C71 C80 1.515(4) .
C72 C73 1.436(4) .
C73 C74 1.539(4) .
C74 C75 1.531(4) .
C74 C76 1.532(4) .
C74 C93 1.534(4) .
C76 C77 1.375(4) .
C76 C80 1.542(4) .
C77 C78 1.479(4) .
C78 C79 1.395(4) .
C79 C80 1.528(4) .
C80 C94 1.551(4) .
C95 C96 1.482(8) .
C95 C95 1.495(11) 3_766
C96 C97 1.513(8) .
