#------------------------------------------------------------------------------
#$Date: 2017-03-30 13:48:01 +0300 (Thu, 30 Mar 2017) $
#$Revision: 194623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/54/4105431.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_4105431
loop_
_publ_author_name
'Natalia B. Shustova'
'Yu-Sheng Chen'
'Mary A. Mackey'
'Curtis E. Coumbe'
'J. Paige Phillips'
'Steven Stevenson'
'Alexey A. Popov'
'Olga V. Boltalina'
'Steven H. Strauss'
_publ_contact_author_address
; Department of Chemistry
  Colorado State University
  Fort Collins, Colorado 80523
  USA
;
_publ_contact_author_email       steven.strauss@colostate.edu
_publ_contact_author_fax         970-491-1801
_publ_contact_author_name        'Steven H. Strauss'
_publ_contact_author_phone       970-491-5104
_publ_section_title
;
 Sc3N@(C80-Ih(7))(CF3)14 and Sc3N@(C80-Ih(7))(CF3)16. Endohedral
 Metallofullerene Derivatives with Exohedral Addends on Four and Eight
 Triple-Hexagon Junctions. Does the Sc3N Cluster Control the Addition
 Pattern or Vice Versa?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17630
_journal_page_last               17637
_journal_paper_doi               10.1021/ja9069216
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C94 F42 N Sc3, 0.5(C8 H10)'
_chemical_formula_sum            'C98 H5 F42 N Sc3'
_chemical_formula_weight         2128.91
_chemical_name_systematic
; 
incar(mu₃nitridotriscandium)-1,3,7,17,28,39,41,45,47,51,54,62,65,70-
Tetradecakis(trifluoromethyl)-1,3,7,17,28,39,41,45,47,51,54,62,65,70-
tetradecahydro(C₈₀-Iₕ(7))[5,6])fullerene
;
_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                 98.491(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6180(10)
_cell_length_b                   25.451(2)
_cell_length_c                   19.3451(16)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.65
_cell_measurement_theta_min      2.21
_cell_volume                     6631.4(9)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_solution    'SHELXTL, v. 6.14, Bruker AXS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44280
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            177251
_diffrn_reflns_theta_full        18.17
_diffrn_reflns_theta_max         18.17
_diffrn_reflns_theta_min         0.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.9892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_description       plate
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0520(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         19340
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0898P)²+9.0105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                12358
_reflns_number_total             19340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9069216_si_001.cif
_cod_data_source_block           csu11_all
_cod_depositor_comments
;
 Balancing the opening and closing italics markup tags ("<i>", "</i>")
 in the _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4105431
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0951(2) 1.02356(13) 0.15048(17) 0.0202(6) Uani 1 1 d . . .
C2 C 0.0720(2) 1.00921(13) 0.22260(17) 0.0200(6) Uani 1 1 d . A .
C3 C 0.1216(3) 1.04912(13) 0.27653(18) 0.0215(7) Uani 1 1 d . . .
C4 C 0.2122(2) 1.06341(12) 0.24216(17) 0.0200(6) Uani 1 1 d . A .
C5 C 0.1975(2) 1.04932(12) 0.17151(17) 0.0194(6) Uani 1 1 d . A .
C6 C 0.2779(2) 1.04060(13) 0.13570(16) 0.0187(6) Uani 1 1 d . . .
C7 C 0.2675(2) 1.00821(13) 0.06886(16) 0.0193(6) Uani 1 1 d . A .
C8 C 0.1835(2) 0.96846(13) 0.06938(16) 0.0197(6) Uani 1 1 d . . .
C9 C 0.1065(2) 0.97405(13) 0.10857(16) 0.0197(6) Uani 1 1 d . A .
C10 C 0.0574(2) 0.92793(13) 0.12422(17) 0.0195(6) Uani 1 1 d . . .
C11 C 0.0115(2) 0.92194(13) 0.18715(18) 0.0208(6) Uani 1 1 d . A .
C12 C 0.0207(2) 0.96359(13) 0.23800(18) 0.0209(7) Uani 1 1 d . . .
C13 C 0.0316(2) 0.94636(13) 0.31021(18) 0.0207(6) Uani 1 1 d . A .
C14 C 0.1044(3) 0.97350(13) 0.35937(17) 0.0208(6) Uani 1 1 d . . .
C15 C 0.1560(3) 1.02088(13) 0.34531(17) 0.0223(7) Uani 1 1 d . A .
C16 C 0.2476(3) 1.03071(13) 0.38270(17) 0.0225(7) Uani 1 1 d . . .
C17 C 0.3268(3) 1.06673(13) 0.35897(17) 0.0230(7) Uani 1 1 d . A .
C18 C 0.3090(3) 1.07042(12) 0.27889(17) 0.0206(7) Uani 1 1 d . . .
C19 C 0.3883(2) 1.06429(13) 0.24210(17) 0.0212(7) Uani 1 1 d . A .
C20 C 0.3738(2) 1.04766(13) 0.17244(17) 0.0199(6) Uani 1 1 d . A .
C21 C 0.4623(2) 1.01945(14) 0.15628(18) 0.0212(7) Uani 1 1 d . . .
C22 C 0.4563(3) 0.98308(14) 0.09906(17) 0.0221(7) Uani 1 1 d . A .
C23 C 0.3575(3) 0.97156(14) 0.06686(16) 0.0210(6) Uani 1 1 d . . .
C24 C 0.3216(3) 0.92140(14) 0.04847(17) 0.0223(7) Uani 1 1 d . A .
C25 C 0.2153(3) 0.91856(14) 0.05120(16) 0.0204(6) Uani 1 1 d . A .
C26 C 0.1640(3) 0.87263(14) 0.06451(16) 0.0210(7) Uani 1 1 d . . .
C27 C 0.0845(2) 0.87811(13) 0.10067(16) 0.0204(6) Uani 1 1 d . A .
C28 C 0.0429(2) 0.83468(13) 0.14366(17) 0.0206(6) Uani 1 1 d . . .
C29 C 0.0201(2) 0.86735(13) 0.20608(18) 0.0205(6) Uani 1 1 d . A .
C30 C 0.0392(2) 0.85082(13) 0.27524(18) 0.0202(6) Uani 1 1 d . . .
C31 C 0.0433(2) 0.89064(13) 0.32803(18) 0.0204(6) Uani 1 1 d . A .
C32 C 0.1154(3) 0.88503(13) 0.38820(17) 0.0200(6) Uani 1 1 d . . .
C33 C 0.1523(3) 0.93621(14) 0.40820(17) 0.0221(7) Uani 1 1 d . A .
C34 C 0.2486(3) 0.94534(14) 0.44600(16) 0.0225(7) Uani 1 1 d . . .
C35 C 0.2946(3) 0.99273(13) 0.43186(17) 0.0226(7) Uani 1 1 d . A .
C36 C 0.3995(3) 0.99481(13) 0.43138(17) 0.0228(7) Uani 1 1 d . . .
C37 C 0.4220(3) 1.03412(13) 0.38254(17) 0.0239(7) Uani 1 1 d . A .
C38 C 0.4979(3) 1.02653(14) 0.34435(17) 0.0237(7) Uani 1 1 d . . .
C39 C 0.4957(3) 1.05299(14) 0.27393(18) 0.0235(7) Uani 1 1 d . A .
C40 C 0.5289(3) 1.01566(14) 0.21864(18) 0.0242(7) Uani 1 1 d . A .
C41 C 0.6121(3) 0.97610(16) 0.2321(2) 0.0299(8) Uani 1 1 d . . .
C42 C 0.5825(3) 0.93132(15) 0.18001(19) 0.0263(7) Uani 1 1 d . A .
C43 C 0.5210(3) 0.93674(15) 0.11246(19) 0.0263(7) Uani 1 1 d . . .
C44 C 0.4805(3) 0.88485(14) 0.09435(18) 0.0243(7) Uani 1 1 d . A .
C45 C 0.3863(3) 0.87315(15) 0.04352(19) 0.0262(7) Uani 1 1 d . . .
C46 C 0.3311(3) 0.82682(14) 0.07217(17) 0.0239(7) Uani 1 1 d . A .
C47 C 0.2169(3) 0.82008(14) 0.06307(18) 0.0241(7) Uani 1 1 d . A .
C48 C 0.2030(3) 0.78950(13) 0.12946(17) 0.0217(7) Uani 1 1 d . . .
C49 C 0.1250(2) 0.79502(12) 0.16783(17) 0.0196(6) Uani 1 1 d . A .
C50 C 0.1398(2) 0.77688(12) 0.23791(17) 0.0191(6) Uani 1 1 d . . .
C51 C 0.0804(2) 0.79580(13) 0.29420(17) 0.0193(6) Uani 1 1 d . A .
C52 C 0.1621(2) 0.79600(13) 0.35925(17) 0.0191(6) Uani 1 1 d . . .
C53 C 0.1756(2) 0.83807(13) 0.40224(16) 0.0190(6) Uani 1 1 d . A .
C54 C 0.2704(3) 0.84372(13) 0.45627(16) 0.0216(7) Uani 1 1 d . . .
C55 C 0.3089(3) 0.90056(13) 0.46519(16) 0.0227(7) Uani 1 1 d . A .
C56 C 0.4099(3) 0.90162(14) 0.46237(17) 0.0240(7) Uani 1 1 d . . .
C57 C 0.4576(3) 0.94907(14) 0.44349(17) 0.0252(7) Uani 1 1 d . A .
C58 C 0.5389(3) 0.94289(15) 0.40693(18) 0.0251(7) Uani 1 1 d . . .
C59 C 0.5598(3) 0.98082(15) 0.35685(18) 0.0250(7) Uani 1 1 d . A .
C60 C 0.6075(2) 0.95362(15) 0.30580(19) 0.0260(7) Uani 1 1 d . A .
C61 C 0.6113(3) 0.90026(16) 0.3228(2) 0.0283(8) Uani 1 1 d . . .
C62 C 0.6223(3) 0.85622(16) 0.2726(2) 0.0292(8) Uani 1 1 d . A .
C63 C 0.5813(3) 0.87808(16) 0.2005(2) 0.0271(7) Uani 1 1 d . . .
C64 C 0.5188(3) 0.85031(15) 0.1486(2) 0.0258(7) Uani 1 1 d . A .
C65 C 0.4791(3) 0.79574(14) 0.15874(19) 0.0260(7) Uani 1 1 d . . .
C66 C 0.3723(3) 0.79553(14) 0.12527(18) 0.0235(7) Uani 1 1 d . A .
C67 C 0.2956(3) 0.77133(13) 0.16096(18) 0.0232(7) Uani 1 1 d . A .
C68 C 0.3122(3) 0.75469(13) 0.23096(18) 0.0217(7) Uani 1 1 d . . .
C69 C 0.2320(3) 0.75642(12) 0.26832(17) 0.0197(6) Uani 1 1 d . A .
C70 C 0.2449(3) 0.75660(13) 0.34869(18) 0.0214(7) Uani 1 1 d . A .
C71 C 0.3482(3) 0.77761(13) 0.37956(17) 0.0211(7) Uani 1 1 d . . .
C72 C 0.3577(3) 0.81627(13) 0.43041(17) 0.0221(7) Uani 1 1 d . A .
C73 C 0.4442(3) 0.84985(14) 0.44336(17) 0.0242(7) Uani 1 1 d . A .
C74 C 0.5265(3) 0.84370(14) 0.40602(18) 0.0253(7) Uani 1 1 d . . .
C75 C 0.5700(3) 0.89200(15) 0.38578(19) 0.0257(7) Uani 1 1 d . A .
C76 C 0.5228(3) 0.80095(14) 0.35610(19) 0.0257(7) Uani 1 1 d . A .
C77 C 0.5529(3) 0.81178(15) 0.2890(2) 0.0262(7) Uani 1 1 d . . .
C78 C 0.4858(3) 0.78654(14) 0.23685(19) 0.0247(7) Uani 1 1 d . A .
C79 C 0.4120(3) 0.76079(13) 0.26838(19) 0.0237(7) Uani 1 1 d . A .
C80 C 0.4320(3) 0.76883(13) 0.34251(19) 0.0241(7) Uani 1 1 d . A .
C101 C 0.0135(3) 1.05970(14) 0.10849(18) 0.0271(8) Uani 0.48(2) 1 d PD A 1
C103 C 0.0543(3) 1.09680(15) 0.2896(2) 0.0324(8) Uani 1 1 d D A .
C104 C 0.0135(3) 1.05970(14) 0.10849(18) 0.0271(8) Uani 0.52(2) 1 d PD A 4
C107 C 0.2543(3) 1.04434(15) 0.00413(18) 0.0287(8) Uani 1 1 d . . .
C117 C 0.3294(3) 1.12101(15) 0.39592(18) 0.0327(9) Uani 1 1 d D . .
C128 C -0.0538(3) 0.81008(15) 0.1020(2) 0.0299(8) Uani 1 1 d . A .
C139 C 0.5595(3) 1.10396(16) 0.2781(2) 0.0328(9) Uani 1 1 d . . .
C141 C 0.7164(3) 0.99958(19) 0.2233(2) 0.0372(9) Uani 1 1 d . A .
C145 C 0.4048(3) 0.86677(16) -0.0336(2) 0.0326(8) Uani 1 1 d . A .
C147 C 0.1765(3) 0.78690(15) -0.00269(19) 0.0308(8) Uani 1 1 d . . .
C151 C -0.0065(3) 0.75975(15) 0.3059(2) 0.0297(8) Uani 1 1 d . . .
C154 C 0.2516(3) 0.82156(15) 0.52740(18) 0.0273(8) Uani 1 1 d . A .
C162 C 0.7308(3) 0.8361(2) 0.2805(3) 0.0420(11) Uani 1 1 d . . .
C165 C 0.5352(3) 0.75205(16) 0.1242(2) 0.0370(9) Uani 1 1 d D A .
C170 C 0.2332(3) 0.69930(14) 0.37786(19) 0.0273(8) Uani 1 1 d . . .
C700 C 0.9207(5) 0.9708(3) 0.4675(3) 0.0686(17) Uani 1 1 d U . .
C701 C 0.9912(5) 0.9481(2) 0.5168(3) 0.0621(15) Uani 1 1 d U . .
H701 H 0.9851 0.9121 0.5282 0.075 Uiso 1 1 calc R . .
C702 C 1.0695(5) 0.9762(3) 0.5497(3) 0.0659(16) Uani 1 1 d U . .
H702 H 1.1170 0.9600 0.5839 0.079 Uiso 1 1 calc R . .
C703 C 0.8410(7) 0.9426(6) 0.4338(5) 0.138(5) Uani 1 1 d U . .
H70A H 0.8577 0.9051 0.4348 0.207 Uiso 1 1 calc R . .
H70B H 0.8258 0.9544 0.3851 0.207 Uiso 1 1 calc R . .
H70C H 0.7831 0.9482 0.4575 0.207 Uiso 1 1 calc R . .
F011 F 0.0203(9) 1.0588(4) 0.0390(4) 0.040(2) Uani 0.48(2) 1 d PD A 1
F012 F -0.0760(4) 1.0382(4) 0.1103(6) 0.042(3) Uani 0.48(2) 1 d PD A 1
F013 F 0.0169(9) 1.1073(3) 0.1290(6) 0.038(2) Uani 0.48(2) 1 d PD A 1
F014 F -0.0137(7) 1.0432(4) 0.0452(4) 0.036(2) Uani 0.52(2) 1 d PD A 4
F015 F -0.0678(4) 1.0631(4) 0.1405(4) 0.034(2) Uani 0.52(2) 1 d PD A 4
F016 F 0.0452(7) 1.1095(2) 0.1049(5) 0.0305(17) Uani 0.52(2) 1 d PD A 4
F031 F 0.0756(7) 1.1411(3) 0.2572(5) 0.0331(18) Uani 0.488(14) 1 d PD A 1
F032 F -0.0439(4) 1.0867(2) 0.2575(6) 0.053(3) Uani 0.488(14) 1 d PD A 1
F033 F 0.0497(10) 1.1056(3) 0.3531(3) 0.058(3) Uani 0.488(14) 1 d PD A 1
F034 F 0.0448(8) 1.1303(3) 0.2382(4) 0.0355(18) Uani 0.512(14) 1 d PD A 2
F035 F -0.0299(4) 1.0817(2) 0.3059(4) 0.0376(18) Uani 0.512(14) 1 d PD A 2
F036 F 0.1025(6) 1.1244(3) 0.3483(4) 0.0387(19) Uani 0.512(14) 1 d PD A 2
F071 F 0.1766(2) 1.07586(10) 0.00245(14) 0.0473(7) Uani 1 1 d . A .
F072 F 0.3342(2) 1.07523(11) 0.00449(13) 0.0459(7) Uani 1 1 d . A .
F073 F 0.2432(2) 1.01650(10) -0.05459(11) 0.0454(7) Uani 1 1 d . A .
F171 F 0.2970(8) 1.1591(2) 0.3538(4) 0.039(3) Uani 0.51(2) 1 d PD A 1
F172 F 0.2858(10) 1.1208(6) 0.4521(6) 0.045(3) Uani 0.51(2) 1 d PD A 1
F173 F 0.4261(5) 1.1346(3) 0.4218(4) 0.039(2) Uani 0.51(2) 1 d PD A 1
F174 F 0.2409(11) 1.1470(4) 0.3701(4) 0.054(4) Uani 0.49(2) 1 d PD A 6
F175 F 0.3219(11) 1.1156(6) 0.4629(5) 0.044(3) Uani 0.49(2) 1 d PD A 6
F176 F 0.3988(12) 1.1520(5) 0.3881(10) 0.085(7) Uani 0.49(2) 1 d PD A 6
F281 F -0.0636(2) 0.82095(15) 0.03487(14) 0.0656(10) Uani 1 1 d . . .
F282 F -0.0538(2) 0.75838(11) 0.1078(2) 0.0699(11) Uani 1 1 d . . .
F283 F -0.1337(2) 0.82810(15) 0.12396(19) 0.0672(10) Uani 1 1 d . . .
F391 F 0.5164(2) 1.14288(10) 0.30766(14) 0.0437(6) Uani 1 1 d . A .
F392 F 0.6490(2) 1.09565(12) 0.31534(17) 0.0545(8) Uani 1 1 d . A .
F393 F 0.5741(2) 1.11988(10) 0.21438(13) 0.0411(6) Uani 1 1 d . A .
F411 F 0.7620(2) 1.02093(16) 0.28149(16) 0.0676(10) Uani 1 1 d . . .
F412 F 0.77679(18) 0.96300(12) 0.20324(17) 0.0504(7) Uani 1 1 d . . .
F413 F 0.7072(2) 1.03603(12) 0.17317(16) 0.0510(7) Uani 1 1 d . . .
F451 F 0.4548(3) 0.82315(13) -0.04192(16) 0.0707(11) Uani 1 1 d . . .
F452 F 0.3209(2) 0.86512(14) -0.07761(13) 0.0560(8) Uani 1 1 d . . .
F453 F 0.4573(2) 0.90715(12) -0.05192(13) 0.0516(8) Uani 1 1 d . . .
F471 F 0.1574(3) 0.81559(11) -0.05964(13) 0.0587(9) Uani 1 1 d . A .
F472 F 0.2381(3) 0.74986(14) -0.01385(18) 0.0765(12) Uani 1 1 d . A .
F473 F 0.0927(3) 0.76351(15) 0.00467(14) 0.0707(11) Uani 1 1 d . A .
F511 F -0.07427(18) 0.75757(11) 0.24921(15) 0.0462(7) Uani 1 1 d . A .
F512 F 0.02292(19) 0.71100(10) 0.32184(16) 0.0460(7) Uani 1 1 d . A .
F513 F -0.0500(2) 0.77803(12) 0.35851(16) 0.0497(7) Uani 1 1 d . A .
F541 F 0.23246(19) 0.77013(9) 0.52364(12) 0.0350(5) Uani 1 1 d . . .
F542 F 0.3307(2) 0.82886(10) 0.57629(11) 0.0389(6) Uani 1 1 d . . .
F543 F 0.1741(2) 0.84550(10) 0.54909(12) 0.0410(6) Uani 1 1 d . . .
F621 F 0.79427(18) 0.87397(13) 0.27279(18) 0.0568(8) Uani 1 1 d . A .
F622 F 0.7558(2) 0.81592(17) 0.3437(2) 0.0800(13) Uani 1 1 d . A .
F623 F 0.7415(3) 0.79866(16) 0.2356(2) 0.0873(13) Uani 1 1 d . A .
F651 F 0.6279(3) 0.74617(18) 0.15457(19) 0.0673(13) Uani 0.886(4) 1 d PD A 1
F652 F 0.4879(4) 0.70703(12) 0.1260(3) 0.0780(15) Uani 0.886(4) 1 d PD A 1
F653 F 0.5383(3) 0.76216(13) 0.05691(15) 0.0456(8) Uani 0.886(4) 1 d PD A 1
F654 F 0.609(2) 0.7681(9) 0.0931(18) 0.0780(15) Uani 0.114(4) 1 d PD A 8
F655 F 0.572(2) 0.7168(8) 0.1739(9) 0.0456(8) Uani 0.114(4) 1 d PD A 8
F656 F 0.4814(17) 0.7218(10) 0.0768(13) 0.0673(13) Uani 0.114(4) 1 d PD A 8
F701 F 0.1954(2) 0.66625(9) 0.32748(13) 0.0399(6) Uani 1 1 d . A .
F702 F 0.3213(2) 0.67982(11) 0.40422(19) 0.0622(9) Uani 1 1 d . A .
F703 F 0.1773(3) 0.69759(10) 0.42738(14) 0.0512(8) Uani 1 1 d . A .
N1 N 0.3143(2) 0.90642(10) 0.25292(14) 0.0163(5) Uani 1 1 d . . .
Sc1 Sc 0.40664(5) 0.92930(3) 0.18375(3) 0.01901(15) Uani 1 1 d . A .
Sc2 Sc 0.17113(4) 0.92062(2) 0.26733(3) 0.01616(14) Uani 1 1 d . A .
Sc3 Sc 0.39732(5) 0.85489(3) 0.31368(3) 0.01924(15) Uani 1 1 d . A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0030 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0051 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.0981 0.1480 '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_1
_geom_angle_site_symmetry_3
C9 C1 C2 110.0(3) . .
C9 C1 C5 109.5(3) . .
C2 C1 C5 99.3(3) . .
C9 C1 C101 109.3(3) . .
C2 C1 C101 112.9(3) . .
C5 C1 C101 115.5(3) . .
C12 C2 C1 124.6(3) . .
C12 C2 C3 125.6(3) . .
C1 C2 C3 109.5(3) . .
C12 C2 Sc2 59.01(17) . .
C1 C2 Sc2 109.5(2) . .
C3 C2 Sc2 100.66(19) . .
C15 C3 C4 109.1(3) . .
C15 C3 C2 109.2(3) . .
C4 C3 C2 99.4(3) . .
C15 C3 C103 109.7(3) . .
C4 C3 C103 114.5(3) . .
C2 C3 C103 114.4(3) . .
C5 C4 C18 120.8(3) . .
C5 C4 C3 110.8(3) . .
C18 C4 C3 124.3(3) . .
C6 C5 C4 121.0(3) . .
C6 C5 C1 123.1(3) . .
C4 C5 C1 111.2(3) . .
C5 C6 C20 117.9(3) . .
C5 C6 C7 121.7(3) . .
C20 C6 C7 117.6(3) . .
C6 C7 C8 109.2(3) . .
C6 C7 C107 110.6(3) . .
C8 C7 C107 113.7(3) . .
C6 C7 C23 111.9(3) . .
C8 C7 C23 101.4(3) . .
C107 C7 C23 109.7(3) . .
C9 C8 C25 121.0(3) . .
C9 C8 C7 124.2(3) . .
C25 C8 C7 109.8(3) . .
C8 C9 C10 117.0(3) . .
C8 C9 C1 121.4(3) . .
C10 C9 C1 119.2(3) . .
C9 C10 C27 121.6(3) . .
C9 C10 C11 123.0(3) . .
C27 C10 C11 109.9(3) . .
C29 C11 C12 122.8(3) . .
C29 C11 C10 106.6(3) . .
C12 C11 C10 119.3(3) . .
C29 C11 Sc2 78.27(18) . .
C12 C11 Sc2 66.56(17) . .
C10 C11 Sc2 94.56(19) . .
C2 C12 C11 117.3(3) . .
C2 C12 C13 118.0(3) . .
C11 C12 C13 114.9(3) . .
C2 C12 Sc2 89.6(2) . .
C11 C12 Sc2 78.72(19) . .
C13 C12 Sc2 70.13(17) . .
C14 C13 C12 116.9(3) . .
C14 C13 C31 105.6(3) . .
C12 C13 C31 120.8(3) . .
C14 C13 Sc2 81.35(19) . .
C12 C13 Sc2 73.08(19) . .
C31 C13 Sc2 74.92(18) . .
C33 C14 C15 119.5(3) . .
C33 C14 C13 108.7(3) . .
C15 C14 C13 125.6(3) . .
C33 C14 Sc2 86.25(19) . .
C15 C14 Sc2 94.4(2) . .
C13 C14 Sc2 63.95(17) . .
C16 C15 C14 119.0(3) . .
C16 C15 C3 120.9(3) . .
C14 C15 C3 117.6(3) . .
C15 C16 C35 120.5(3) . .
C15 C16 C17 125.2(3) . .
C35 C16 C17 109.6(3) . .
C18 C17 C16 108.9(3) . .
C18 C17 C37 109.3(3) . .
C16 C17 C37 100.7(3) . .
C18 C17 C117 113.5(3) . .
C16 C17 C117 111.2(3) . .
C37 C17 C117 112.3(3) . .
C19 C18 C4 117.8(3) . .
C19 C18 C17 119.4(3) . .
C4 C18 C17 119.8(3) . .
C18 C19 C20 121.2(3) . .
C18 C19 C39 125.9(3) . .
C20 C19 C39 108.8(3) . .
C19 C20 C6 121.1(3) . .
C19 C20 C21 110.3(3) . .
C6 C20 C21 124.0(3) . .
C40 C21 C22 125.1(3) . .
C40 C21 C20 107.2(3) . .
C22 C21 C20 121.4(3) . .
C40 C21 Sc1 86.1(2) . .
C22 C21 Sc1 65.63(18) . .
C20 C21 Sc1 96.8(2) . .
C23 C22 C21 114.3(3) . .
C23 C22 C43 114.4(3) . .
C21 C22 C43 114.6(3) . .
C23 C22 Sc1 80.3(2) . .
C21 C22 Sc1 79.9(2) . .
C43 C22 Sc1 68.32(19) . .
C24 C23 C22 124.9(3) . .
C24 C23 C7 108.0(3) . .
C22 C23 C7 124.4(3) . .
C24 C23 Sc1 82.8(2) . .
C22 C23 Sc1 65.49(18) . .
C7 C23 Sc1 110.1(2) . .
C23 C24 C25 110.4(3) . .
C23 C24 C45 124.8(3) . .
C25 C24 C45 123.3(3) . .
C23 C24 Sc1 66.53(18) . .
C25 C24 Sc1 104.7(2) . .
C45 C24 Sc1 87.25(19) . .
C8 C25 C26 121.8(3) . .
C8 C25 C24 108.0(3) . .
C26 C25 C24 124.8(3) . .
C27 C26 C25 117.2(3) . .
C27 C26 C47 120.5(3) . .
C25 C26 C47 118.6(3) . .
C26 C27 C10 121.1(3) . .
C26 C27 C28 125.4(3) . .
C10 C27 C28 109.5(3) . .
C49 C28 C29 109.9(3) . .
C49 C28 C27 109.2(3) . .
C29 C28 C27 99.7(3) . .
C49 C28 C128 114.5(3) . .
C29 C28 C128 111.6(3) . .
C27 C28 C128 110.9(3) . .
C30 C29 C11 122.3(3) . .
C30 C29 C28 124.2(3) . .
C11 C29 C28 110.0(3) . .
C30 C29 Sc2 72.28(19) . .
C11 C29 Sc2 68.96(17) . .
C28 C29 Sc2 113.7(2) . .
C29 C30 C31 117.0(3) . .
C29 C30 C51 121.1(3) . .
C31 C30 C51 120.1(3) . .
C29 C30 Sc2 76.40(19) . .
C31 C30 Sc2 66.20(18) . .
C51 C30 Sc2 114.6(2) . .
C32 C31 C30 117.6(3) . .
C32 C31 C13 109.2(3) . .
C30 C31 C13 121.7(3) . .
C32 C31 Sc2 88.2(2) . .
C30 C31 Sc2 80.11(19) . .
C13 C31 Sc2 68.43(18) . .
C31 C32 C33 107.7(3) . .
C31 C32 C53 122.8(3) . .
C33 C32 C53 122.2(3) . .
C31 C32 Sc2 60.44(18) . .
C33 C32 Sc2 78.31(19) . .
C53 C32 Sc2 102.3(2) . .
C34 C33 C14 121.9(3) . .
C34 C33 C32 123.3(3) . .
C14 C33 C32 108.6(3) . .
C34 C33 Sc2 108.2(2) . .
C14 C33 Sc2 63.21(17) . .
C32 C33 Sc2 71.75(18) . .
C35 C34 C55 118.9(3) . .
C35 C34 C33 116.3(3) . .
C55 C34 C33 117.1(3) . .
C34 C35 C36 120.5(3) . .
C34 C35 C16 122.6(3) . .
C36 C35 C16 108.5(3) . .
C57 C36 C35 120.4(3) . .
C57 C36 C37 121.0(3) . .
C35 C36 C37 109.8(3) . .
C38 C37 C36 120.4(3) . .
C38 C37 C17 125.6(3) . .
C36 C37 C17 108.4(3) . .
C37 C38 C59 119.6(3) . .
C37 C38 C39 120.4(3) . .
C59 C38 C39 116.4(3) . .
C38 C39 C19 109.7(3) . .
C38 C39 C40 112.3(3) . .
C19 C39 C40 101.3(3) . .
C38 C39 C139 112.7(3) . .
C19 C39 C139 111.0(3) . .
C40 C39 C139 109.3(3) . .
C21 C40 C41 124.6(3) . .
C21 C40 C39 109.6(3) . .
C41 C40 C39 125.3(3) . .
C21 C40 Sc1 63.73(18) . .
C41 C40 Sc1 85.5(2) . .
C39 C40 Sc1 115.3(2) . .
C40 C41 C42 105.3(3) . .
C40 C41 C60 105.9(3) . .
C42 C41 C60 106.7(3) . .
C40 C41 C141 113.3(3) . .
C42 C41 C141 111.4(3) . .
C60 C41 C141 113.7(3) . .
C63 C42 C43 108.3(3) . .
C63 C42 C41 122.7(3) . .
C43 C42 C41 125.5(3) . .
C63 C42 Sc1 85.3(2) . .
C43 C42 Sc1 65.42(19) . .
C41 C42 Sc1 99.3(2) . .
C42 C43 C44 106.2(3) . .
C42 C43 C22 119.1(3) . .
C44 C43 C22 119.3(3) . .
C42 C43 Sc1 78.4(2) . .
C44 C43 Sc1 78.3(2) . .
C22 C43 Sc1 74.0(2) . .
C64 C44 C43 107.6(3) . .
C64 C44 C45 122.8(3) . .
C43 C44 C45 125.8(3) . .
C64 C44 Sc1 84.6(2) . .
C43 C44 Sc1 65.40(19) . .
C45 C44 Sc1 98.8(2) . .
C24 C45 C44 104.0(3) . .
C24 C45 C46 106.1(3) . .
C44 C45 C46 109.0(3) . .
C24 C45 C145 108.7(3) . .
C44 C45 C145 113.4(3) . .
C46 C45 C145 114.9(3) . .
C66 C46 C45 123.5(3) . .
C66 C46 C47 108.6(3) . .
C45 C46 C47 125.3(3) . .
C26 C47 C48 108.2(3) . .
C26 C47 C46 111.8(3) . .
C48 C47 C46 101.9(3) . .
C26 C47 C147 112.3(3) . .
C48 C47 C147 109.6(3) . .
C46 C47 C147 112.4(3) . .
C49 C48 C67 120.9(3) . .
C49 C48 C47 126.4(3) . .
C67 C48 C47 108.5(3) . .
C48 C49 C50 117.7(3) . .
C48 C49 C28 119.1(3) . .
C50 C49 C28 120.2(3) . .
C69 C50 C49 120.9(3) . .
C69 C50 C51 110.7(3) . .
C49 C50 C51 124.3(3) . .
C50 C51 C30 109.3(3) . .
C50 C51 C151 114.6(3) . .
C30 C51 C151 108.5(3) . .
C50 C51 C52 100.8(3) . .
C30 C51 C52 112.6(3) . .
C151 C51 C52 111.0(3) . .
C53 C52 C70 124.0(3) . .
C53 C52 C51 121.2(3) . .
C70 C52 C51 109.9(3) . .
C52 C53 C32 121.0(3) . .
C52 C53 C54 121.0(3) . .
C32 C53 C54 116.3(3) . .
C72 C54 C55 101.4(3) . .
C72 C54 C53 110.5(3) . .
C55 C54 C53 113.6(3) . .
C72 C54 C154 111.4(3) . .
C55 C54 C154 110.0(3) . .
C53 C54 C154 109.7(3) . .
C56 C55 C34 120.9(3) . .
C56 C55 C54 109.8(3) . .
C34 C55 C54 123.3(3) . .
C55 C56 C57 120.9(3) . .
C55 C56 C73 110.4(3) . .
C57 C56 C73 121.1(3) . .
C58 C57 C36 118.2(3) . .
C58 C57 C56 116.8(3) . .
C36 C57 C56 118.1(3) . .
C57 C58 C59 121.1(3) . .
C57 C58 C75 122.0(3) . .
C59 C58 C75 108.6(3) . .
C58 C59 C38 119.5(3) . .
C58 C59 C60 107.3(3) . .
C38 C59 C60 126.0(3) . .
C61 C60 C59 108.1(3) . .
C61 C60 C41 124.9(4) . .
C59 C60 C41 122.6(3) . .
C60 C61 C75 109.7(3) . .
C60 C61 C62 125.2(4) . .
C75 C61 C62 121.9(4) . .
C61 C62 C63 105.0(3) . .
C61 C62 C77 107.0(3) . .
C63 C62 C77 107.6(3) . .
C61 C62 C162 111.5(3) . .
C63 C62 C162 115.2(3) . .
C77 C62 C162 110.1(3) . .
C64 C63 C42 108.2(3) . .
C64 C63 C62 124.7(4) . .
C42 C63 C62 125.9(3) . .
C64 C63 Sc1 74.1(2) . .
C42 C63 Sc1 63.15(19) . .
C62 C63 Sc1 118.9(2) . .
C63 C64 C44 109.7(3) . .
C63 C64 C65 123.9(3) . .
C44 C64 C65 124.7(3) . .
C63 C64 Sc1 75.5(2) . .
C44 C64 Sc1 63.75(19) . .
C65 C64 Sc1 115.4(2) . .
C66 C65 C64 106.8(3) . .
C66 C65 C78 109.9(3) . .
C64 C65 C78 107.5(3) . .
C66 C65 C165 108.6(3) . .
C64 C65 C165 113.2(3) . .
C78 C65 C165 110.8(3) . .
C46 C66 C67 111.0(3) . .
C46 C66 C65 126.3(3) . .
C67 C66 C65 120.6(3) . .
C48 C67 C68 121.8(3) . .
C48 C67 C66 108.4(3) . .
C68 C67 C66 123.7(3) . .
C69 C68 C67 117.6(3) . .
C69 C68 C79 119.0(3) . .
C67 C68 C79 117.0(3) . .
C68 C69 C50 120.9(3) . .
C68 C69 C70 122.8(3) . .
C50 C69 C70 112.6(3) . .
C69 C70 C71 110.8(3) . .
C69 C70 C52 99.1(2) . .
C71 C70 C52 111.5(3) . .
C69 C70 C170 110.8(3) . .
C71 C70 C170 108.4(3) . .
C52 C70 C170 116.0(3) . .
C72 C71 C80 117.5(3) . .
C72 C71 C70 120.5(3) . .
C80 C71 C70 119.6(3) . .
C72 C71 Sc3 78.3(2) . .
C80 C71 Sc3 65.06(18) . .
C70 C71 Sc3 112.0(2) . .
C71 C72 C73 122.1(3) . .
C71 C72 C54 124.2(3) . .
C73 C72 C54 109.1(3) . .
C71 C72 Sc3 70.13(19) . .
C73 C72 Sc3 70.01(19) . .
C54 C72 Sc3 112.6(2) . .
C74 C73 C72 121.8(3) . .
C74 C73 C56 122.0(3) . .
C72 C73 C56 107.1(3) . .
C74 C73 Sc3 66.52(18) . .
C72 C73 Sc3 77.03(18) . .
C56 C73 Sc3 99.3(2) . .
C73 C74 C75 115.3(3) . .
C73 C74 C76 117.8(3) . .
C75 C74 C76 115.7(3) . .
C73 C74 Sc3 79.29(19) . .
C75 C74 Sc3 88.9(2) . .
C76 C74 Sc3 68.50(18) . .
C61 C75 C58 106.2(3) . .
C61 C75 C74 125.8(3) . .
C58 C75 C74 122.6(4) . .
C61 C75 Sc3 91.9(2) . .
C58 C75 Sc3 100.9(2) . .
C74 C75 Sc3 59.02(17) . .
C77 C76 C74 117.9(3) . .
C77 C76 C80 106.7(3) . .
C74 C76 C80 118.7(3) . .
C77 C76 Sc3 81.8(2) . .
C74 C76 Sc3 74.65(19) . .
C80 C76 Sc3 72.60(18) . .
C78 C77 C76 108.4(3) . .
C78 C77 C62 122.8(3) . .
C76 C77 C62 126.2(3) . .
C78 C77 Sc3 81.9(2) . .
C76 C77 Sc3 63.26(18) . .
C62 C77 Sc3 106.4(2) . .
C77 C78 C79 109.3(3) . .
C77 C78 C65 125.3(3) . .
C79 C78 C65 124.0(3) . .
C77 C78 Sc3 66.78(19) . .
C79 C78 Sc3 69.83(19) . .
C65 C78 Sc3 119.0(2) . .
C78 C79 C80 108.9(3) . .
C78 C79 C68 120.6(3) . .
C80 C79 C68 122.7(3) . .
C78 C79 Sc3 79.1(2) . .
C80 C79 Sc3 62.52(18) . .
C68 C79 Sc3 99.0(2) . .
C79 C80 C71 117.9(3) . .
C79 C80 C76 106.7(3) . .
C71 C80 C76 121.8(3) . .
C79 C80 Sc3 83.8(2) . .
C71 C80 Sc3 79.89(19) . .
C76 C80 Sc3 69.55(18) . .
F013 C101 F012 111.9(6) . .
F013 C101 F011 108.6(6) . .
F012 C101 F011 102.3(5) . .
F013 C101 C1 113.9(4) . .
F012 C101 C1 108.8(4) . .
F011 C101 C1 110.8(5) . .
F033 C103 F035 68.9(6) . .
F033 C103 F034 127.9(5) . .
F035 C103 F034 113.0(5) . .
F033 C103 F031 110.6(5) . .
F035 C103 F031 128.7(6) . .
F034 C103 F031 25.5(3) . .
F033 C103 F036 38.0(4) . .
F035 C103 F036 106.0(5) . .
F034 C103 F036 105.6(5) . .
F031 C103 F036 81.4(5) . .
F033 C103 F032 106.2(6) . .
F035 C103 F032 40.2(4) . .
F034 C103 F032 78.6(5) . .
F031 C103 F032 101.7(5) . .
F036 C103 F032 137.8(5) . .
F033 C103 C3 114.3(4) . .
F035 C103 C3 111.7(4) . .
F034 C103 C3 112.3(5) . .
F031 C103 C3 113.9(5) . .
F036 C103 C3 107.6(4) . .
F032 C103 C3 109.1(4) . .
F071 C107 F073 108.2(3) . .
F071 C107 F072 106.8(3) . .
F073 C107 F072 107.9(3) . .
F071 C107 C7 112.2(3) . .
F073 C107 C7 111.2(3) . .
F072 C107 C7 110.4(3) . .
F176 C117 F171 69.5(8) . .
F176 C117 F172 122.8(8) . .
F171 C117 F172 111.7(7) . .
F176 C117 F175 110.6(8) . .
F171 C117 F175 128.7(7) . .
F172 C117 F175 22.9(6) . .
F176 C117 F173 36.2(8) . .
F171 C117 F173 104.9(5) . .
F172 C117 F173 103.0(6) . .
F175 C117 F173 83.0(6) . .
F176 C117 F174 106.5(7) . .
F171 C117 F174 39.7(4) . .
F172 C117 F174 80.1(6) . .
F175 C117 F174 102.3(6) . .
F173 C117 F174 137.3(5) . .
F176 C117 C17 117.9(5) . .
F171 C117 C17 113.1(4) . .
F172 C117 C17 113.3(7) . .
F175 C117 C17 111.0(7) . .
F173 C117 C17 110.1(4) . .
F174 C117 C17 107.2(4) . .
F283 C128 F281 106.2(4) . .
F283 C128 F282 108.2(4) . .
F281 C128 F282 106.9(4) . .
F283 C128 C28 111.7(3) . .
F281 C128 C28 112.2(3) . .
F282 C128 C28 111.4(3) . .
F391 C139 F392 108.2(3) . .
F391 C139 F393 107.8(3) . .
F392 C139 F393 107.2(4) . .
F391 C139 C39 111.5(3) . .
F392 C139 C39 110.7(3) . .
F393 C139 C39 111.2(3) . .
F411 C141 F413 108.4(4) . .
F411 C141 F412 107.5(4) . .
F413 C141 F412 105.6(4) . .
F411 C141 C41 112.5(4) . .
F413 C141 C41 110.8(3) . .
F412 C141 C41 111.8(4) . .
F452 C145 F451 107.8(4) . .
F452 C145 F453 107.5(4) . .
F451 C145 F453 108.0(4) . .
F452 C145 C45 112.0(3) . .
F451 C145 C45 111.3(3) . .
F453 C145 C45 110.2(3) . .
F472 C147 F473 106.3(4) . .
F472 C147 F471 108.4(4) . .
F473 C147 F471 106.0(4) . .
F472 C147 C47 111.7(3) . .
F473 C147 C47 111.4(3) . .
F471 C147 C47 112.7(3) . .
F511 C151 F512 107.7(3) . .
F511 C151 F513 108.2(3) . .
F512 C151 F513 107.5(3) . .
F511 C151 C51 111.1(3) . .
F512 C151 C51 112.3(3) . .
F513 C151 C51 109.9(3) . .
F541 C154 F542 107.8(3) . .
F541 C154 F543 107.9(3) . .
F542 C154 F543 107.8(3) . .
F541 C154 C54 111.5(3) . .
F542 C154 C54 110.9(3) . .
F543 C154 C54 110.8(3) . .
F623 C162 F621 108.5(4) . .
F623 C162 F622 107.0(4) . .
F621 C162 F622 107.8(4) . .
F623 C162 C62 111.8(4) . .
F621 C162 C62 112.2(4) . .
F622 C162 C62 109.3(4) . .
F654 C165 F652 133.9(11) . .
F654 C165 F651 59.3(16) . .
F652 C165 F651 109.2(4) . .
F654 C165 F656 104.2(16) . .
F652 C165 F656 45.1(14) . .
F651 C165 F656 129.3(11) . .
F654 C165 F653 49.9(16) . .
F652 C165 F653 106.2(4) . .
F651 C165 F653 106.8(4) . .
F656 C165 F653 62.1(14) . .
F654 C165 F655 107.4(16) . .
F652 C165 F655 62.5(12) . .
F651 C165 F655 51.6(12) . .
F656 C165 F655 102.4(14) . .
F653 C165 F655 139.2(10) . .
F654 C165 C65 115.7(11) . .
F652 C165 C65 109.8(3) . .
F651 C165 C65 112.9(4) . .
F656 C165 C65 117.0(11) . .
F653 C165 C65 111.7(3) . .
F655 C165 C65 108.9(9) . .
F703 C170 F702 107.3(3) . .
F703 C170 F701 108.1(3) . .
F702 C170 F701 106.0(3) . .
F703 C170 C70 113.1(3) . .
F702 C170 C70 110.4(3) . .
F701 C170 C70 111.7(3) . .
C701 C700 C703 121.8(9) . .
C701 C700 C702 119.2(7) . 3_776
C703 C700 C702 119.0(9) . 3_776
C702 C701 C700 121.4(6) . .
C702 C701 H701 119.3 . .
C700 C701 H701 119.3 . .
C701 C702 C700 119.4(7) . 3_776
C701 C702 H702 120.3 . .
C700 C702 H702 120.3 3_776 .
C700 C703 H70A 109.5 . .
C700 C703 H70B 109.5 . .
H70A C703 H70B 109.5 . .
C700 C703 H70C 109.5 . .
H70A C703 H70C 109.5 . .
H70B C703 H70C 109.5 . .
Sc3 N1 Sc2 120.31(14) . .
Sc3 N1 Sc1 102.86(12) . .
Sc2 N1 Sc1 136.73(14) . .
N1 Sc1 C43 167.54(13) . .
N1 Sc1 C22 154.46(12) . .
C43 Sc1 C22 37.73(13) . .
N1 Sc1 C42 137.22(12) . .
C43 Sc1 C42 36.19(13) . .
C22 Sc1 C42 64.50(13) . .
N1 Sc1 C44 134.15(12) . .
C43 Sc1 C44 36.26(13) . .
C22 Sc1 C44 64.67(13) . .
C42 Sc1 C44 57.68(13) . .
N1 Sc1 C21 129.36(11) . .
C43 Sc1 C21 61.96(13) . .
C22 Sc1 C21 34.46(12) . .
C42 Sc1 C21 68.86(12) . .
C44 Sc1 C21 96.12(12) . .
N1 Sc1 C23 127.11(11) . .
C43 Sc1 C23 61.58(13) . .
C22 Sc1 C23 34.18(11) . .
C42 Sc1 C23 95.63(12) . .
C44 Sc1 C23 68.74(12) . .
C21 Sc1 C23 57.48(11) . .
N1 Sc1 C64 112.38(11) . .
C43 Sc1 C64 55.28(13) . .
C22 Sc1 C64 91.55(12) . .
C42 Sc1 C64 53.13(12) . .
C44 Sc1 C64 31.64(12) . .
C21 Sc1 C64 115.71(12) . .
C23 Sc1 C64 100.35(12) . .
N1 Sc1 C63 113.59(11) . .
C43 Sc1 C63 55.33(13) . .
C22 Sc1 C63 91.50(12) . .
C42 Sc1 C63 31.56(13) . .
C44 Sc1 C63 53.33(12) . .
C21 Sc1 C63 100.37(12) . .
C23 Sc1 C63 115.49(12) . .
C64 Sc1 C63 30.43(11) . .
N1 Sc1 C24 113.18(11) . .
C43 Sc1 C24 69.35(12) . .
C22 Sc1 C24 59.15(11) . .
C42 Sc1 C24 104.94(12) . .
C44 Sc1 C24 55.62(12) . .
C21 Sc1 C24 87.85(11) . .
C23 Sc1 C24 30.71(11) . .
C64 Sc1 C24 82.93(11) . .
C63 Sc1 C24 108.94(11) . .
N1 Sc1 C40 117.96(11) . .
C43 Sc1 C40 68.66(13) . .
C22 Sc1 C40 58.42(11) . .
C42 Sc1 C40 55.09(12) . .
C44 Sc1 C40 104.32(12) . .
C21 Sc1 C40 30.19(10) . .
C23 Sc1 C40 87.14(11) . .
C64 Sc1 C40 108.21(11) . .
C63 Sc1 C40 82.35(12) . .
C24 Sc1 C40 116.65(11) . .
N1 Sc1 Sc3 37.96(7) . .
C43 Sc1 Sc3 130.85(10) . .
C22 Sc1 Sc3 165.38(9) . .
C42 Sc1 Sc3 101.15(9) . .
C44 Sc1 Sc3 111.06(9) . .
C21 Sc1 Sc3 140.14(8) . .
C23 Sc1 Sc3 159.64(8) . .
C64 Sc1 Sc3 81.00(9) . .
C63 Sc1 Sc3 75.69(9) . .
C24 Sc1 Sc3 131.42(8) . .
C40 Sc1 Sc3 111.92(8) . .
N1 Sc2 C13 164.74(12) . .
N1 Sc2 C12 151.33(12) . .
C13 Sc2 C12 36.78(12) . .
N1 Sc2 C31 142.95(11) . .
C13 Sc2 C31 36.66(12) . .
C12 Sc2 C31 65.48(12) . .
N1 Sc2 C11 133.18(11) . .
C13 Sc2 C11 61.46(12) . .
C12 Sc2 C11 34.72(12) . .
C31 Sc2 C11 70.91(12) . .
N1 Sc2 C14 130.21(11) . .
C13 Sc2 C14 34.70(12) . .
C12 Sc2 C14 61.35(12) . .
C31 Sc2 C14 56.63(12) . .
C11 Sc2 C14 93.47(12) . .
N1 Sc2 C30 125.50(11) . .
C13 Sc2 C30 62.96(12) . .
C12 Sc2 C30 74.82(11) . .
C31 Sc2 C30 33.69(11) . .
C11 Sc2 C30 59.04(11) . .
C14 Sc2 C30 89.93(11) . .
N1 Sc2 C29 123.57(11) . .
C13 Sc2 C29 70.70(12) . .
C12 Sc2 C29 61.51(12) . .
C31 Sc2 C29 57.79(11) . .
C11 Sc2 C29 32.78(11) . .
C14 Sc2 C29 104.95(12) . .
C30 Sc2 C29 31.32(10) . .
N1 Sc2 C2 123.07(11) . .
C13 Sc2 C2 58.19(11) . .
C12 Sc2 C2 31.42(11) . .
C31 Sc2 C2 93.36(11) . .
C11 Sc2 C2 55.79(11) . .
C14 Sc2 C2 64.11(11) . .
C30 Sc2 C2 106.12(10) . .
C29 Sc2 C2 87.98(10) . .
N1 Sc2 C32 116.86(10) . .
C13 Sc2 C32 55.17(11) . .
C12 Sc2 C32 91.08(11) . .
C31 Sc2 C32 31.35(11) . .
C11 Sc2 C32 102.26(11) . .
C14 Sc2 C32 52.51(11) . .
C30 Sc2 C32 55.03(11) . .
C29 Sc2 C32 85.15(11) . .
C2 Sc2 C32 111.32(10) . .
N1 Sc2 C33 112.57(11) . .
C13 Sc2 C33 53.45(11) . .
C12 Sc2 C33 88.10(12) . .
C31 Sc2 C33 51.93(11) . .
C11 Sc2 C33 114.15(11) . .
C14 Sc2 C33 30.54(10) . .
C30 Sc2 C33 82.75(11) . .
C29 Sc2 C33 109.71(11) . .
C2 Sc2 C33 94.60(10) . .
C32 Sc2 C33 29.95(10) . .
N1 Sc2 Sc3 29.47(8) . .
C13 Sc2 Sc3 142.45(9) . .
C12 Sc2 Sc3 179.20(9) . .
C31 Sc2 Sc3 113.74(8) . .
C11 Sc2 Sc3 145.46(9) . .
C14 Sc2 Sc3 118.15(8) . .
C30 Sc2 Sc3 104.63(8) . .
C29 Sc2 Sc3 118.32(8) . .
C2 Sc2 Sc3 149.18(8) . .
C32 Sc2 Sc3 88.13(7) . .
C33 Sc2 Sc3 91.25(8) . .
N1 Sc3 C76 161.56(13) . .
N1 Sc3 C80 148.13(12) . .
C76 Sc3 C80 37.84(13) . .
N1 Sc3 C74 145.94(12) . .
C76 Sc3 C74 36.85(13) . .
C80 Sc3 C74 65.92(13) . .
N1 Sc3 C71 130.47(12) . .
C76 Sc3 C71 65.06(13) . .
C80 Sc3 C71 35.05(12) . .
C74 Sc3 C71 74.98(12) . .
N1 Sc3 C77 126.80(12) . .
C76 Sc3 C77 34.98(13) . .
C80 Sc3 C77 58.40(13) . .
C74 Sc3 C77 61.77(13) . .
C71 Sc3 C77 92.91(12) . .
N1 Sc3 C73 131.55(12) . .
C76 Sc3 C73 62.28(13) . .
C80 Sc3 C73 72.17(12) . .
C74 Sc3 C73 34.19(13) . .
C71 Sc3 C73 59.57(11) . .
C77 Sc3 C73 94.10(12) . .
N1 Sc3 C79 118.52(11) . .
C76 Sc3 C79 57.49(12) . .
C80 Sc3 C79 33.72(12) . .
C74 Sc3 C79 93.42(12) . .
C71 Sc3 C79 58.53(12) . .
C77 Sc3 C79 54.08(12) . .
C73 Sc3 C79 105.87(12) . .
N1 Sc3 C72 126.14(11) . .
C76 Sc3 C72 72.26(13) . .
C80 Sc3 C72 59.16(12) . .
C74 Sc3 C72 61.11(12) . .
C71 Sc3 C72 31.53(11) . .
C77 Sc3 C72 106.99(12) . .
C73 Sc3 C72 32.96(12) . .
C79 Sc3 C72 88.87(11) . .
N1 Sc3 C78 111.15(11) . .
C76 Sc3 C78 55.12(12) . .
C80 Sc3 C78 54.74(12) . .
C74 Sc3 C78 89.73(12) . .
C71 Sc3 C78 87.02(12) . .
C77 Sc3 C78 31.33(12) . .
C73 Sc3 C78 116.95(12) . .
C79 Sc3 C78 31.08(12) . .
C72 Sc3 C78 113.86(11) . .
N1 Sc3 C75 116.43(11) . .
C76 Sc3 C75 58.15(13) . .
C80 Sc3 C75 94.34(12) . .
C74 Sc3 C75 32.04(12) . .
C71 Sc3 C75 106.82(11) . .
C77 Sc3 C75 63.67(12) . .
C73 Sc3 C75 55.22(12) . .
C79 Sc3 C75 113.20(11) . .
C72 Sc3 C75 87.72(11) . .
C78 Sc3 C75 94.81(12) . .
N1 Sc3 Sc1 39.18(8) . .
C76 Sc3 Sc1 122.50(10) . .
C80 Sc3 Sc1 137.23(10) . .
C74 Sc3 Sc1 124.55(10) . .
C71 Sc3 Sc1 157.69(8) . .
C77 Sc3 Sc1 88.63(9) . .
C73 Sc3 Sc1 142.54(9) . .
C79 Sc3 Sc1 105.83(8) . .
C72 Sc3 Sc1 163.14(8) . .
C78 Sc3 Sc1 82.77(8) . .
C75 Sc3 Sc1 93.81(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.519(5) .
C1 C2 1.519(5) .
C1 C5 1.540(5) .
C1 C101 1.573(5) .
C2 C12 1.409(5) .
C2 C3 1.539(5) .
C2 Sc2 2.704(3) .
C3 C15 1.524(5) .
C3 C4 1.529(5) .
C3 C103 1.563(5) .
C4 C5 1.398(5) .
C4 C18 1.413(5) .
C5 C6 1.398(5) .
C6 C20 1.403(4) .
C6 C7 1.522(5) .
C7 C8 1.528(4) .
C7 C107 1.542(5) .
C7 C23 1.546(5) .
C8 C9 1.389(5) .
C8 C25 1.403(5) .
C9 C10 1.406(5) .
C10 C27 1.415(5) .
C10 C11 1.456(5) .
C11 C29 1.437(5) .
C11 C12 1.439(5) .
C11 Sc2 2.477(3) .
C12 C13 1.451(5) .
C12 Sc2 2.318(3) .
C13 C14 1.444(5) .
C13 C31 1.463(5) .
C13 Sc2 2.278(3) .
C14 C33 1.427(5) .
C14 C15 1.442(5) .
C14 Sc2 2.507(3) .
C15 C16 1.369(5) .
C16 C35 1.438(5) .
C16 C17 1.537(5) .
C17 C18 1.535(5) .
C17 C37 1.550(5) .
C17 C117 1.554(5) .
C18 C19 1.388(5) .
C19 C20 1.398(5) .
C19 C39 1.528(5) .
C20 C21 1.476(5) .
C21 C40 1.401(5) .
C21 C22 1.436(5) .
C21 Sc1 2.498(3) .
C22 C23 1.427(5) .
C22 C43 1.472(5) .
C22 Sc1 2.311(3) .
C23 C24 1.394(5) .
C23 Sc1 2.504(3) .
C24 C25 1.458(5) .
C24 C45 1.522(5) .
C24 Sc1 2.708(3) .
C25 C26 1.405(5) .
C26 C27 1.380(5) .
C26 C47 1.521(5) .
C27 C28 1.541(5) .
C28 C49 1.527(5) .
C28 C29 1.535(5) .
C28 C128 1.569(5) .
C29 C30 1.390(5) .
C29 Sc2 2.599(3) .
C30 C31 1.434(5) .
C30 C51 1.532(5) .
C30 Sc2 2.547(3) .
C31 C32 1.415(5) .
C31 Sc2 2.366(3) .
C32 C33 1.429(5) .
C32 C53 1.452(4) .
C32 Sc2 2.718(3) .
C33 C34 1.423(5) .
C33 Sc2 2.803(3) .
C34 C35 1.404(5) .
C34 C55 1.422(5) .
C35 C36 1.431(5) .
C36 C57 1.408(5) .
C36 C37 1.440(5) .
C37 C38 1.371(5) .
C38 C59 1.436(5) .
C38 C39 1.516(5) .
C39 C40 1.547(5) .
C39 C139 1.557(5) .
C40 C41 1.510(5) .
C40 Sc1 2.779(3) .
C41 C42 1.536(6) .
C41 C60 1.546(5) .
C41 C141 1.573(6) .
C42 C63 1.412(6) .
C42 C43 1.451(5) .
C42 Sc1 2.408(4) .
C43 C44 1.454(5) .
C43 Sc1 2.235(4) .
C44 C64 1.408(5) .
C44 C45 1.526(5) .
C44 Sc1 2.408(3) .
C45 C46 1.544(5) .
C45 C145 1.557(5) .
C46 C66 1.354(5) .
C46 C47 1.548(5) .
C47 C48 1.537(5) .
C47 C147 1.558(5) .
C48 C49 1.391(5) .
C48 C67 1.396(5) .
C49 C50 1.418(5) .
C50 C69 1.405(5) .
C50 C51 1.527(5) .
C51 C151 1.540(5) .
C51 C52 1.552(5) .
C52 C53 1.352(5) .
C52 C70 1.546(5) .
C53 C54 1.542(5) .
C54 C72 1.526(5) .
C54 C55 1.540(5) .
C54 C154 1.543(5) .
C55 C56 1.384(5) .
C56 C57 1.444(5) .
C56 C73 1.463(5) .
C57 C58 1.407(6) .
C58 C59 1.426(5) .
C58 C75 1.441(5) .
C59 C60 1.437(5) .
C60 C61 1.397(6) .
C61 C75 1.431(6) .
C61 C62 1.505(6) .
C62 C63 1.529(5) .
C62 C77 1.537(6) .
C62 C162 1.549(5) .
C63 C64 1.407(5) .
C63 Sc1 2.690(4) .
C64 C65 1.514(5) .
C64 Sc1 2.673(4) .
C65 C66 1.502(5) .
C65 C78 1.518(5) .
C65 C165 1.554(5) .
C66 C67 1.470(5) .
C67 C68 1.405(5) .
C68 C69 1.396(5) .
C68 C79 1.451(5) .
C69 C70 1.539(5) .
C70 C71 1.540(5) .
C70 C170 1.580(5) .
C71 C72 1.384(5) .
C71 C80 1.452(5) .
C71 Sc3 2.488(3) .
C72 C73 1.447(5) .
C72 Sc3 2.591(3) .
C73 C74 1.429(5) .
C73 Sc3 2.499(3) .
C74 C75 1.443(5) .
C74 C76 1.451(5) .
C74 Sc3 2.332(3) .
C75 Sc3 2.720(3) .
C76 C77 1.445(5) .
C76 C80 1.474(5) .
C76 Sc3 2.250(3) .
C77 C78 1.411(5) .
C77 Sc3 2.494(3) .
C78 C79 1.412(5) .
C78 Sc3 2.687(3) .
C79 C80 1.434(5) .
C79 Sc3 2.568(3) .
C80 Sc3 2.292(3) .
C101 F013 1.274(7) .
C101 F012 1.342(6) .
C101 F011 1.362(8) .
C103 F033 1.260(7) .
C103 F035 1.292(6) .
C103 F034 1.301(8) .
C103 F031 1.341(8) .
C103 F036 1.412(6) .
C103 F032 1.412(8) .
C107 F071 1.324(5) .
C107 F073 1.328(4) .
C107 F072 1.342(5) .
C117 F176 1.257(7) .
C117 F171 1.299(6) .
C117 F172 1.313(9) .
C117 F175 1.322(9) .
C117 F173 1.383(7) .
C117 F174 1.400(9) .
C128 F283 1.308(5) .
C128 F281 1.316(5) .
C128 F282 1.320(5) .
C139 F391 1.324(5) .
C139 F392 1.338(5) .
C139 F393 1.340(5) .
C141 F411 1.320(5) .
C141 F413 1.334(5) .
C141 F412 1.337(5) .
C145 F452 1.321(5) .
C145 F451 1.325(5) .
C145 F453 1.330(5) .
C147 F472 1.301(5) .
C147 F473 1.313(5) .
C147 F471 1.315(5) .
C151 F511 1.325(5) .
C151 F512 1.326(4) .
C151 F513 1.335(5) .
C154 F541 1.334(4) .
C154 F542 1.337(4) .
C154 F543 1.339(5) .
C162 F623 1.313(6) .
C162 F621 1.318(6) .
C162 F622 1.323(6) .
C165 F654 1.316(14) .
C165 F652 1.317(5) .
C165 F651 1.319(5) .
C165 F656 1.332(14) .
C165 F653 1.335(5) .
C165 F655 1.355(13) .
C170 F703 1.310(5) .
C170 F702 1.328(5) .
C170 F701 1.332(4) .
C700 C701 1.377(10) .
C700 C703 1.383(11) .
C700 C702 1.399(10) 3_776
C701 C702 1.360(10) .
C701 H701 0.9500 .
C702 C700 1.399(10) 3_776
C702 H702 0.9500 .
C703 H70A 0.9800 .
C703 H70B 0.9800 .
C703 H70C 0.9800 .
N1 Sc3 1.997(3) .
N1 Sc2 2.043(3) .
N1 Sc1 2.051(3) .
Sc1 Sc3 3.1646(9) .
Sc2 Sc3 3.5037(9) .
