#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/14/4101474.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_4101474
loop_
_publ_author_name
'Cai, Ting'
'Slebodnick, Carla'
'Xu, Liaosa'
'Harich, Kim'
'Glass, Thomas E'
'Chancellor, Christopher'
'Fettinger, James C'
'Olmstead, Marilyn M'
'Balch, Alan L'
'Gibson, Harry W'
'Dorn, Harry C'
_publ_section_title
;
 A pirouette on a metallofullerene sphere: interconversion of isomers
 of N-tritylpyrrolidino I(h) Sc3N@C80.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6486
_journal_page_last               6492
_journal_paper_doi               10.1021/ja0601843
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         '(C101 H19 N2 Sc3), 2.25(C S2), 0.75(C6 H6)'
_chemical_formula_sum            'C107.75 H23.5 N2 S4.5 Sc3'
_chemical_formula_weight         1624.94
_chemical_name_common
'Sc3N@N-trityl-3,4-fullero[C80]pyrrolidine, 2.25CS2, 0.75benzene solvate'
_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                99.521(1)
_cell_angle_beta                 106.034(1)
_cell_angle_gamma                102.488(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0127(8)
_cell_length_b                   16.3870(8)
_cell_length_c                   18.7355(11)
_cell_measurement_reflns_used    8425
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     3080.0(3)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       ω
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35232
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.819
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         14160
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1728P)²+4.7778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2809
_refine_ls_wR_factor_ref         0.3050
_reflns_number_gt                9232
_reflns_number_total             14160
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0601843si20060324_072944.cif
_cod_data_source_block           cjc91z
_cod_original_formula_sum        'C107.75 H23.50 N2 S4.50 Sc3'
_cod_database_code               4101474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.54260(18) 0.69612(13) 0.24721(12) 0.0215(6) Uani 0.398(3) 1 d P . .
Sc2 Sc 0.7276(4) 0.5763(2) 0.3684(2) 0.0410(15) Uani 0.280(5) 1 d P . .
Sc3 Sc 0.7970(3) 0.6466(3) 0.2245(2) 0.0342(17) Uani 0.327(8) 1 d P . .
Sc4 Sc 0.7643(3) 0.77393(17) 0.38470(16) 0.0194(10) Uani 0.277(4) 1 d P . .
Sc5 Sc 0.6375(3) 0.69583(17) 0.20514(15) 0.0182(10) Uani 0.277(4) 1 d P A .
Sc6 Sc 0.6189(3) 0.6790(2) 0.38541(19) 0.0241(12) Uani 0.252(4) 1 d P A .
Sc7 Sc 0.7297(5) 0.6359(3) 0.4070(2) 0.0264(17) Uani 0.195(4) 1 d P A .
Sc8 Sc 0.8794(4) 0.6301(3) 0.3300(3) 0.0209(16) Uani 0.188(4) 1 d P A .
Sc9 Sc 0.8540(4) 0.7388(3) 0.2834(3) 0.029(2) Uani 0.187(5) 1 d P A .
Sc10 Sc 0.5324(4) 0.5745(2) 0.2898(3) 0.0373(16) Uani 0.235(4) 1 d P A .
Sc11 Sc 0.8040(9) 0.6078(9) 0.2401(7) 0.026(4) Uiso 0.097(7) 1 d P A .
Sc12 Sc 0.8161(15) 0.5783(10) 0.2986(8) 0.047(6) Uiso 0.084(6) 1 d P A .
Sc13 Sc 0.8537(17) 0.6831(13) 0.2640(11) 0.037(6) Uiso 0.072(6) 1 d P A .
Sc14 Sc 0.7743(14) 0.7125(9) 0.2281(8) 0.029(5) Uiso 0.066(5) 1 d P A .
Sc15 Sc 0.5692(12) 0.7247(8) 0.3216(7) 0.021(4) Uiso 0.065(4) 1 d P A .
N1 N 0.7035(3) 0.6620(2) 0.30350(18) 0.0162(6) Uani 1 1 d . A .
N2 N 0.7403(3) 1.04179(19) 0.23950(18) 0.0148(6) Uani 1 1 d . A .
C1 C 0.7561(5) 0.9400(3) 0.3148(3) 0.0106(9) Uani 0.75 1 d PU A 1
C2 C 0.8818(5) 0.9135(3) 0.3172(3) 0.0118(9) Uani 0.75 1 d PU A 1
C3 C 0.9390(7) 0.9058(3) 0.3937(3) 0.0192(12) Uiso 0.75 1 d P A 1
C4 C 0.8495(7) 0.9085(3) 0.4365(3) 0.0199(11) Uani 0.75 1 d PU A 1
C5 C 0.7325(11) 0.9166(4) 0.3860(5) 0.013(3) Uani 0.75 1 d PU A 1
C6 C 0.6100(5) 0.8740(3) 0.3892(3) 0.0168(10) Uani 0.75 1 d PU A 1
C7 C 0.5021(5) 0.8374(3) 0.3181(3) 0.0199(11) Uani 0.75 1 d PU A 1
C8 C 0.5166(5) 0.8417(3) 0.2471(6) 0.0188(19) Uani 0.75 1 d PU A 1
C9 C 0.6350(8) 0.8986(3) 0.2357(4) 0.017(4) Uani 0.75 1 d PU A 1
C10 C 0.6726(9) 0.8406(3) 0.1783(4) 0.019(4) Uani 0.75 1 d PU A 1
C11 C 0.8001(10) 0.8347(4) 0.1845(3) 0.022(6) Uani 0.75 1 d PU A 1
C12 C 0.9101(5) 0.8729(3) 0.2555(3) 0.0161(10) Uani 0.75 1 d PU A 1
C13 C 1.0070(6) 0.8264(4) 0.2686(7) 0.020(2) Uani 0.75 1 d PU A 1
C14 C 1.0700(5) 0.8202(4) 0.3463(3) 0.0205(11) Uani 0.75 1 d PU A 1
C15 C 1.0357(5) 0.8588(3) 0.4099(3) 0.0186(10) Uani 0.75 1 d PU A 1
C16 C 1.0400(5) 0.8169(3) 0.4711(3) 0.0184(11) Uani 0.75 1 d PU A 1
C17 C 0.9470(5) 0.8175(4) 0.5118(3) 0.0212(11) Uani 0.75 1 d PU A 1
C18 C 0.8479(6) 0.8606(3) 0.4932(3) 0.0209(11) Uani 0.75 1 d PU A 1
C19 C 0.7252(6) 0.8245(5) 0.5002(4) 0.0275(13) Uani 0.75 1 d PU A 1
C20 C 0.6069(10) 0.8303(3) 0.4482(6) 0.0159(14) Uani 0.75 1 d PU A 1
C21 C 0.5053(5) 0.7547(3) 0.4403(3) 0.0213(11) Uani 0.75 1 d PU A 1
C22 C 0.4031(8) 0.7177(4) 0.3689(7) 0.024(2) Uani 0.75 1 d PU A 1
C23 C 0.3991(5) 0.7611(4) 0.3090(4) 0.0225(12) Uani 0.75 1 d PU A 1
C24 C 0.3493(6) 0.7176(6) 0.2293(4) 0.0308(15) Uani 0.75 1 d PU A 1
C25 C 0.4235(6) 0.7684(4) 0.1902(3) 0.0245(12) Uani 0.75 1 d PU A 1
C26 C 0.4564(6) 0.7274(4) 0.1265(3) 0.0266(13) Uani 0.75 1 d PU A 1
C27 C 0.5807(8) 0.7671(5) 0.1232(4) 0.025(3) Uani 0.75 1 d PU A 1
C28 C 0.6575(7) 0.7130(4) 0.0941(3) 0.0298(13) Uani 0.75 1 d PU A 1
C29 C 0.7962(12) 0.7570(4) 0.1336(4) 0.028(2) Uani 0.75 1 d PU A 1
C30 C 0.8934(11) 0.7114(5) 0.1497(5) 0.0310(18) Uani 0.75 1 d PU A 1
C31 C 0.9995(6) 0.7488(4) 0.2173(4) 0.0268(13) Uani 0.75 1 d PU A 1
C32 C 1.0546(7) 0.6903(5) 0.2615(7) 0.0314(18) Uani 0.75 1 d PU A 1
C33 C 1.1014(5) 0.7385(4) 0.3425(4) 0.0264(13) Uani 0.75 1 d PU A 1
C34 C 1.0997(5) 0.6947(4) 0.4023(3) 0.0220(11) Uani 0.75 1 d PU A 1
C35 C 1.0713(5) 0.7351(4) 0.4665(3) 0.0224(12) Uani 0.75 1 d PU A 1
C36 C 0.9959(5) 0.6856(4) 0.5047(3) 0.0211(11) Uani 0.75 1 d PU A 1
C37 C 0.9199(6) 0.7364(4) 0.5330(3) 0.0237(12) Uani 0.75 1 d PU A 1
C38 C 0.7940(6) 0.6979(4) 0.5364(3) 0.0256(12) Uani 0.75 1 d PU A 1
C39 C 0.6992(7) 0.7429(5) 0.5230(3) 0.0240(12) Uani 0.75 1 d PU A 1
C40 C 0.5593(11) 0.6997(5) 0.4845(5) 0.0231(15) Uani 0.75 1 d PU A 1
C41 C 0.8482(12) 0.6183(5) 0.1229(5) 0.036(2) Uani 0.75 1 d PU A 1
C42 C 0.9012(11) 0.5635(6) 0.1652(7) 0.043(3) Uani 0.75 1 d PU A 1
C43 C 1.0065(10) 0.6008(6) 0.2385(8) 0.039(3) Uani 0.75 1 d PU A 1
C44 C 1.0126(8) 0.5584(6) 0.2991(8) 0.034(3) Uani 0.75 1 d PU A 1
C45 C 1.0579(6) 0.6017(5) 0.3783(4) 0.0297(15) Uani 0.75 1 d PU A 1
C46 C 0.9827(6) 0.5540(4) 0.4168(4) 0.0267(13) Uani 0.75 1 d PU A 1
C47 C 0.9483(5) 0.5938(4) 0.4792(3) 0.0258(12) Uani 0.75 1 d PU A 1
C48 C 0.8252(7) 0.5541(4) 0.4889(5) 0.0317(19) Uiso 0.75 1 d P A 1
C49 C 0.7507(6) 0.6057(4) 0.5157(3) 0.0239(12) Uani 0.75 1 d PU A 1
C50 C 0.6148(11) 0.5640(4) 0.4771(4) 0.0230(15) Uani 0.75 1 d PU A 1
C51 C 0.5170(8) 0.6087(4) 0.4599(5) 0.0239(12) Uani 0.75 1 d PU A 1
C52 C 0.4094(6) 0.5724(4) 0.3909(5) 0.0205(11) Uani 0.75 1 d PU A 1
C53 C 0.3537(6) 0.6269(4) 0.3470(6) 0.0231(13) Uani 0.75 1 d PU A 1
C54 C 0.3090(5) 0.5803(4) 0.2674(4) 0.0276(13) Uani 0.75 1 d PU A 1
C55 C 0.3103(5) 0.6250(4) 0.2064(4) 0.0255(12) Uani 0.75 1 d PU A 1
C56 C 0.3393(5) 0.5851(4) 0.1422(3) 0.0272(13) Uani 0.75 1 d PU A 1
C57 C 0.4127(6) 0.6339(4) 0.1028(3) 0.0235(12) Uani 0.75 1 d PU A 1
C58 C 0.4919(7) 0.5838(5) 0.0766(3) 0.0322(14) Uani 0.75 1 d PU A 1
C59 C 0.6176(7) 0.6218(4) 0.0744(3) 0.0345(15) Uani 0.75 1 d PU A 1
C60 C 0.7126(9) 0.5768(7) 0.0883(4) 0.0377(16) Uani 0.75 1 d PU A 1
C61 C 0.6886(7) 0.4959(7) 0.1101(5) 0.0368(17) Uani 0.75 1 d PU A 1
C62 C 0.8025(13) 0.4891(4) 0.1580(6) 0.035(3) Uani 0.75 1 d PU A 1
C63 C 0.8006(11) 0.4466(4) 0.2184(7) 0.034(2) Uani 0.75 1 d PU A 1
C64 C 0.9051(7) 0.4791(4) 0.2868(4) 0.0318(14) Uani 0.75 1 d PU A 1
C65 C 0.8899(6) 0.4770(4) 0.3596(7) 0.027(3) Uani 0.75 1 d PU A 1
C66 C 0.7648(10) 0.4400(3) 0.3664(4) 0.019(5) Uani 0.75 1 d PU A 1
C67 C 0.7373(11) 0.4782(3) 0.4327(4) 0.020(3) Uani 0.75 1 d PU A 1
C68 C 0.6052(9) 0.4852(3) 0.4257(4) 0.018(3) Uani 0.75 1 d PU A 1
C69 C 0.4988(4) 0.4505(3) 0.3536(3) 0.0110(15) Uiso 0.75 1 d P A 1
C70 C 0.3979(6) 0.4934(4) 0.3396(6) 0.0235(16) Uani 0.75 1 d PU A 1
C71 C 0.3372(5) 0.4990(4) 0.2628(4) 0.0254(12) Uani 0.75 1 d PU A 1
C72 C 0.3721(6) 0.4605(4) 0.1991(3) 0.0255(12) Uani 0.75 1 d PU A 1
C73 C 0.3699(5) 0.5031(4) 0.1382(3) 0.0258(13) Uani 0.75 1 d PU A 1
C74 C 0.4652(6) 0.5010(4) 0.0982(3) 0.0297(14) Uani 0.75 1 d PU A 1
C75 C 0.5633(7) 0.4593(4) 0.1165(4) 0.0319(14) Uani 0.75 1 d PU A 1
C76 C 0.5563(7) 0.4132(4) 0.1721(4) 0.0310(14) Uani 0.75 1 d PU A 1
C77 C 0.6811(10) 0.4070(3) 0.2251(3) 0.024(4) Uani 0.75 1 d PU A 1
C78 C 0.6615(8) 0.4053(4) 0.2976(6) 0.029(5) Uani 0.75 1 d PU A 1
C79 C 0.5290(7) 0.4098(4) 0.2917(6) 0.028(5) Uani 0.75 1 d PU A 1
C80 C 0.4648(11) 0.4135(4) 0.2135(4) 0.030(2) Uani 0.75 1 d PU A 1
C1 C 0.6439(6) 0.9000(2) 0.2319(3) 0.013(12) Uiso 0.25 1 d PG A 2
C2 C 0.5185(5) 0.8409(3) 0.2333(3) 0.013(8) Uiso 0.25 1 d PG A 2
C3 C 0.4628(5) 0.7716(3) 0.1675(3) 0.018(3) Uiso 0.25 1 d PG A 2
C4 C 0.5708(5) 0.7728(3) 0.1257(2) 0.050(18) Uiso 0.25 1 d PG A 2
C5 C 0.6819(5) 0.8425(3) 0.1740(3) 0.014(12) Uiso 0.25 1 d PG A 2
C6 C 0.8082(5) 0.8345(3) 0.1836(3) 0.013(15) Uiso 0.25 1 d PG A 2
C7 C 0.9088(5) 0.8715(3) 0.2573(3) 0.025 Uiso 0.25 1 d PG A 2
C8 C 0.8818(5) 0.9137(2) 0.3207(3) 0.025 Uiso 0.25 1 d PG A 2
C9 C 0.7569(6) 0.9413(2) 0.3148(3) 0.025 Uiso 0.25 1 d PG A 2
C10 C 0.7129(5) 0.9120(2) 0.3785(3) 0.023(12) Uiso 0.25 1 d PG A 2
C11 C 0.5842(5) 0.8689(3) 0.3720(3) 0.025 Uiso 0.25 1 d PG A 2
C12 C 0.4832(5) 0.8331(3) 0.2980(3) 0.025 Uiso 0.25 1 d PG A 2
C13 C 0.3861(4) 0.7560(3) 0.2916(3) 0.025 Uiso 0.25 1 d PG A 2
C14 C 0.3350(4) 0.6904(3) 0.2229(3) 0.020(6) Uiso 0.25 1 d PG A 2
C15 C 0.3748(4) 0.6946(3) 0.1612(2) 0.021(3) Uiso 0.25 1 d PG A 2
C16 C 0.3775(4) 0.6152(3) 0.1142(2) 0.021(5) Uiso 0.25 1 d PG A 2
C17 C 0.4766(4) 0.6200(3) 0.07892(18) 0.024(4) Uiso 0.25 1 d PG A 2
C18 C 0.5756(5) 0.6952(3) 0.08673(19) 0.014(3) Uiso 0.25 1 d PG A 2
C19 C 0.6994(5) 0.6915(3) 0.09000(19) 0.027(5) Uiso 0.25 1 d PG A 2
C20 C 0.8205(5) 0.7584(3) 0.1388(2) 0.013(7) Uiso 0.25 1 d PG A 2
C21 C 0.9240(4) 0.7202(4) 0.1641(2) 0.024(8) Uiso 0.25 1 d PG A 2
C22 C 1.0195(4) 0.7555(3) 0.2381(3) 0.025 Uiso 0.25 1 d PG A 2
C23 C 1.0138(4) 0.8321(3) 0.2831(3) 0.013(8) Uiso 0.25 1 d PG A 2
C24 C 1.0566(4) 0.8475(3) 0.3649(3) 0.027(5) Uiso 0.25 1 d PG A 2
C25 C 0.9654(4) 0.9033(2) 0.3881(3) 0.005(3) Uiso 0.25 1 d PG A 2
C26 C 0.9301(5) 0.8947(2) 0.4496(2) 0.024(3) Uiso 0.25 1 d PG A 2
C27 C 0.8064(5) 0.9014(2) 0.4433(3) 0.036(7) Uiso 0.25 1 d PG A 2
C28 C 0.7259(5) 0.8447(3) 0.4838(2) 0.053(11) Uiso 0.25 1 d PG A 2
C29 C 0.5794(5) 0.8265(3) 0.4333(3) 0.035(12) Uiso 0.25 1 d PG A 2
C30 C 0.4838(4) 0.7493(3) 0.4252(3) 0.025 Uiso 0.25 1 d PG A 2
C31 C 0.3865(4) 0.7159(3) 0.3546(3) 0.019(8) Uiso 0.25 1 d PG A 2
C32 C 0.3379(3) 0.6207(3) 0.3248(3) 0.009(5) Uiso 0.25 1 d PG A 2
C33 C 0.3043(3) 0.6017(3) 0.2446(3) 0.017(4) Uiso 0.25 1 d PG A 2
C34 C 0.3133(3) 0.5311(3) 0.2026(3) 0.027(4) Uiso 0.25 1 d PG A 2
C35 C 0.3514(4) 0.5376(3) 0.1339(2) 0.031(5) Uiso 0.25 1 d PG A 2
C36 C 0.4283(4) 0.4893(3) 0.1125(2) 0.019(4) Uiso 0.25 1 d PG A 2
C37 C 0.5111(4) 0.5358(3) 0.07744(18) 0.018(3) Uiso 0.25 1 d PG A 2
C38 C 0.6397(5) 0.5320(3) 0.08217(19) 0.026(4) Uiso 0.25 1 d PG A 2
C39 C 0.7385(5) 0.6041(3) 0.08848(19) 0.031(7) Uiso 0.25 1 d PG A 2
C40 C 0.8770(5) 0.6274(4) 0.1342(2) 0.023(7) Uiso 0.25 1 d PG A 2
C41 C 0.5281(5) 0.6908(4) 0.4705(2) 0.040(12) Uiso 0.25 1 d PG A 2
C42 C 0.4814(4) 0.6002(3) 0.4414(2) 0.018(6) Uiso 0.25 1 d PG A 2
C43 C 0.3858(4) 0.5647(3) 0.3659(3) 0.018(6) Uiso 0.25 1 d PG A 2
C44 C 0.3892(4) 0.4878(3) 0.3211(3) 0.017(7) Uiso 0.25 1 d PG A 2
C45 C 0.3515(4) 0.4732(3) 0.2412(3) 0.017(4) Uiso 0.25 1 d PG A 2
C46 C 0.4420(4) 0.4210(2) 0.2171(3) 0.036(12) Uiso 0.25 1 d PG A 2
C47 C 0.4797(5) 0.4294(2) 0.1568(2) 0.022(3) Uiso 0.25 1 d PG A 2
C48 C 0.6007(5) 0.4194(2) 0.1596(3) 0.026(5) Uiso 0.25 1 d PG A 2
C49 C 0.6849(5) 0.4744(3) 0.1207(2) 0.046(11) Uiso 0.25 1 d PG A 2
C50 C 0.8251(5) 0.4929(3) 0.1694(3) 0.027(9) Uiso 0.25 1 d PG A 2
C51 C 0.9213(4) 0.5705(4) 0.1783(3) 0.006(5) Uiso 0.25 1 d PG A 2
C52 C 1.0208(4) 0.6067(4) 0.2506(3) 0.017(8) Uiso 0.25 1 d PG A 2
C53 C 1.0686(3) 0.6978(4) 0.2798(3) 0.010(5) Uiso 0.25 1 d PG A 2
C54 C 1.1023(3) 0.7163(3) 0.3591(3) 0.022(5) Uiso 0.25 1 d PG A 2
C55 C 1.0934(3) 0.7886(3) 0.4020(3) 0.032(4) Uiso 0.25 1 d PG A 2
C56 C 1.0542(4) 0.7809(3) 0.4704(2) 0.024(4) Uiso 0.25 1 d PG A 2
C57 C 0.9810(4) 0.8308(3) 0.4926(2) 0.020(4) Uiso 0.25 1 d PG A 2
C58 C 0.8928(4) 0.7823(3) 0.52639(18) 0.027(4) Uiso 0.25 1 d PG A 2
C59 C 0.7636(5) 0.7856(3) 0.51875(19) 0.029(4) Uiso 0.25 1 d PG A 2
C60 C 0.6654(5) 0.7142(3) 0.51457(19) 0.020(5) Uiso 0.25 1 d PG A 2
C61 C 0.7017(5) 0.6258(3) 0.51252(19) 0.026(4) Uiso 0.25 1 d PG A 2
C62 C 0.5832(5) 0.5616(3) 0.4665(2) 0.019(8) Uiso 0.25 1 d PG A 2
C63 C 0.5938(5) 0.4863(3) 0.4202(3) 0.042(19) Uiso 0.25 1 d PG A 2
C64 C 0.4975(5) 0.4494(3) 0.3503(3) 0.10(2) Uiso 0.25 1 d PG A 2
C65 C 0.5269(5) 0.4083(2) 0.2859(3) 0.008(10) Uiso 0.25 1 d PG A 2
C66 C 0.6570(5) 0.4035(2) 0.2922(3) 0.007(10) Uiso 0.25 1 d PG A 2
C67 C 0.6940(5) 0.4073(2) 0.2253(3) 0.05(2) Uiso 0.25 1 d PG A 2
C68 C 0.8249(5) 0.4518(3) 0.2320(3) 0.015(7) Uiso 0.25 1 d PG A 2
C69 C 0.9240(5) 0.4895(3) 0.3048(3) 0.025 Uiso 0.25 1 d PG A 2
C70 C 1.0250(4) 0.5662(3) 0.3142(3) 0.027(10) Uiso 0.25 1 d PG A 2
C71 C 1.0734(3) 0.6286(3) 0.3817(3) 0.025(6) Uiso 0.25 1 d PG A 2
C72 C 1.0340(4) 0.6247(3) 0.4426(2) 0.032(4) Uiso 0.25 1 d PG A 2
C73 C 1.0280(4) 0.7053(3) 0.4904(2) 0.027(5) Uiso 0.25 1 d PG A 2
C74 C 0.9304(4) 0.6984(3) 0.52415(18) 0.028(5) Uiso 0.25 1 d PG A 2
C75 C 0.8290(5) 0.6240(3) 0.51648(19) 0.018(3) Uiso 0.25 1 d PG A 2
C76 C 0.8385(5) 0.5510(3) 0.4780(2) 0.007(4) Uiso 0.25 1 d PG A 2
C77 C 0.7205(5) 0.4788(3) 0.4281(3) 0.027(14) Uiso 0.25 1 d PG A 2
C78 C 0.7544(5) 0.4406(2) 0.3647(3) 0.03(2) Uiso 0.25 1 d PG A 2
C79 C 0.8870(5) 0.4821(3) 0.3707(3) 0.021(9) Uiso 0.25 1 d PG A 2
C80 C 0.9466(4) 0.5501(3) 0.4384(3) 0.031(5) Uiso 0.25 1 d PG A 2
C81 C 0.7788(4) 1.0380(2) 0.3199(2) 0.0161(7) Uani 1 1 d . . .
H81A H 0.7232 1.0618 0.3464 0.019 Uiso 1 1 calc R A 1
H81B H 0.8721 1.0700 0.3471 0.019 Uiso 1 1 calc R A 1
C82 C 0.6107(4) 0.9799(2) 0.2082(2) 0.0198(8) Uani 1 1 d . . .
H82A H 0.5784 0.9678 0.1516 0.024 Uiso 1 1 calc R A 1
H82B H 0.5464 1.0012 0.2285 0.024 Uiso 1 1 calc R A 1
C83 C 0.7524(4) 1.1298(2) 0.2250(2) 0.0157(7) Uani 1 1 d . . .
C84 C 0.8988(4) 1.1797(2) 0.2554(2) 0.0155(7) Uani 1 1 d . A .
C85 C 0.9371(4) 1.2695(2) 0.2688(2) 0.0176(8) Uani 1 1 d . . .
H85A H 0.8729 1.3003 0.2666 0.021 Uiso 1 1 calc R A .
C86 C 1.0679(4) 1.3141(3) 0.2854(2) 0.0195(8) Uani 1 1 d . A .
H86A H 1.0920 1.3750 0.2933 0.023 Uiso 1 1 calc R . .
C87 C 1.1631(4) 1.2707(3) 0.2904(2) 0.0207(8) Uani 1 1 d . . .
H87A H 1.2524 1.3015 0.3014 0.025 Uiso 1 1 calc R A .
C88 C 1.1277(4) 1.1819(3) 0.2793(2) 0.0199(8) Uani 1 1 d . A .
H88A H 1.1933 1.1520 0.2843 0.024 Uiso 1 1 calc R . .
C89 C 0.9967(4) 1.1366(2) 0.2610(2) 0.0180(8) Uani 1 1 d . . .
H89A H 0.9732 1.0756 0.2522 0.022 Uiso 1 1 calc R A .
C90 C 0.6661(4) 1.1715(2) 0.2628(2) 0.0157(7) Uani 1 1 d . A .
C91 C 0.7133(4) 1.2121(2) 0.3407(2) 0.0177(8) Uani 1 1 d . . .
H91A H 0.8037 1.2225 0.3684 0.021 Uiso 1 1 calc R A .
C92 C 0.6303(4) 1.2375(2) 0.3783(2) 0.0196(8) Uani 1 1 d . A .
H92A H 0.6637 1.2641 0.4315 0.023 Uiso 1 1 calc R . .
C93 C 0.4987(4) 1.2241(3) 0.3381(3) 0.0223(8) Uani 1 1 d . . .
H93A H 0.4415 1.2411 0.3636 0.027 Uiso 1 1 calc R A .
C94 C 0.4511(4) 1.1858(3) 0.2606(2) 0.0216(8) Uani 1 1 d . A .
H94A H 0.3613 1.1778 0.2328 0.026 Uiso 1 1 calc R . .
C95 C 0.5328(4) 1.1592(2) 0.2233(2) 0.0191(8) Uani 1 1 d . . .
H95A H 0.4983 1.1322 0.1702 0.023 Uiso 1 1 calc R A .
C96 C 0.7142(4) 1.1233(2) 0.1387(2) 0.0176(8) Uani 1 1 d . A .
C97 C 0.7238(4) 1.0545(3) 0.0876(2) 0.0254(9) Uani 1 1 d . . .
H97A H 0.7470 1.0072 0.1056 0.030 Uiso 1 1 calc R A .
C98 C 0.6995(5) 1.0544(3) 0.0102(3) 0.0352(11) Uani 1 1 d . A .
H98A H 0.7046 1.0066 -0.0242 0.042 Uiso 1 1 calc R . .
C99 C 0.6683(5) 1.1232(3) -0.0166(3) 0.0357(12) Uani 1 1 d . . .
H99A H 0.6519 1.1229 -0.0691 0.043 Uiso 1 1 calc R A .
C100 C 0.6610(5) 1.1934(3) 0.0343(3) 0.0319(10) Uani 1 1 d . A .
H10A H 0.6408 1.2413 0.0163 0.038 Uiso 1 1 calc R . .
C101 C 0.6831(4) 1.1932(3) 0.1107(2) 0.0219(8) Uani 1 1 d . . .
H10B H 0.6773 1.2411 0.1446 0.026 Uiso 1 1 calc R A .
C102 C 0.6183(5) 1.0270(3) -0.4407(3) 0.0347(11) Uani 1 1 d . . .
H10C H 0.6987 1.0446 -0.3994 0.042 Uiso 1 1 calc R . .
C103 C 0.5138(5) 0.9630(3) -0.4384(3) 0.0358(11) Uani 1 1 d . . .
H10D H 0.5250 0.9383 -0.3954 0.043 Uiso 1 1 calc R . .
C104 C 0.3929(4) 0.9341(2) -0.4973(3) 0.0220(9) Uani 1 1 d . . .
H10E H 0.3221 0.8905 -0.4955 0.026 Uiso 1 1 calc R . .
S1 S 0.73731(19) 0.0479(2) -0.22427(17) 0.0975(9) Uani 1 1 d . . .
S2 S 0.9676(3) 0.0226(3) -0.10057(16) 0.0859(10) Uani 0.75 1 d P B 1
C105 C 0.8480(8) 0.0398(5) -0.1621(4) 0.0453(18) Uani 0.75 1 d P B 1
S2A S 0.9208(14) 0.1297(10) -0.0948(9) 0.125(4) Uiso 0.25 1 d P B 2
C106 C 0.8181 0.0807 -0.1627 0.043 Uiso 0.25 1 d P B 2
S3 S 0.2959(3) 0.2004(2) 0.05518(18) 0.0897(11) Uani 0.75 1 d P C 1
S4 S 0.0331(4) 0.2118(3) 0.0780(2) 0.1128(14) Uani 0.75 1 d P C 1
C107 C 0.1685(12) 0.2116(8) 0.0706(7) 0.082(3) Uiso 0.75 1 d P C 1
C110 C 0.150(2) 0.0969(8) 0.0498(12) 0.087(10) Uiso 0.25 1 d PG D 2
H110 H 0.1515 0.0387 0.0366 0.104 Uiso 0.25 1 calc PR D 2
C111 C 0.0621(17) 0.1176(9) 0.0861(11) 0.052(6) Uiso 0.25 1 d PG D 2
H111 H 0.0042 0.0736 0.0977 0.063 Uiso 0.25 1 calc PR D 2
C112 C 0.0594(16) 0.2027(11) 0.1054(10) 0.050 Uiso 0.25 1 d PG D 2
H112 H -0.0004 0.2169 0.1302 0.060 Uiso 0.25 1 calc PR D 2
C113 C 0.1442(16) 0.2670(8) 0.0885(10) 0.044(5) Uiso 0.25 1 d PG D 2
H113 H 0.1424 0.3251 0.1017 0.052 Uiso 0.25 1 calc PR D 2
C114 C 0.2317(15) 0.2463(9) 0.0523(10) 0.046(5) Uiso 0.25 1 d PG D 2
H114 H 0.2897 0.2903 0.0407 0.055 Uiso 0.25 1 calc PR D 2
C115 C 0.2344(17) 0.1612(11) 0.0329(11) 0.050 Uiso 0.25 1 d PG D 2
H115 H 0.2942 0.1470 0.0081 0.060 Uiso 0.25 1 calc PR D 2
S5 S 0.9748(5) 0.4280(4) 0.0164(3) 0.1151(15) Uiso 0.70 1 d P . 1
C108 C 1.0000 0.5000 0.0000 0.050(3) Uiso 0.70 2 d SP . 1
S6 S 0.9455(9) 0.3819(7) 0.0141(5) 0.090(2) Uiso 0.30 1 d P E 2
C109 C 0.9790 0.4651 0.0039 0.100 Uiso 0.15 1 d P . 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 Sc1 C15 160.13(19) . .
N1 Sc1 C25 161.0(2) . .
C15 Sc1 C25 32.4(2) . .
N1 Sc1 C24 155.1(2) . .
C15 Sc1 C24 38.1(3) . .
C25 Sc1 C24 39.6(3) . .
N1 Sc1 C14 150.1(2) . .
C15 Sc1 C14 36.88(6) . .
C25 Sc1 C14 47.3(2) . .
C24 Sc1 C14 11.1(3) . .
N1 Sc1 C3 146.75(19) . .
C15 Sc1 C3 37.34(6) . .
C25 Sc1 C3 18.03(19) . .
C24 Sc1 C3 56.7(2) . .
C14 Sc1 C3 63.09(10) . .
N1 Sc1 C26 137.4(2) . .
C15 Sc1 C26 33.6(2) . .
C25 Sc1 C26 36.7(2) . .
C24 Sc1 C26 67.2(2) . .
C14 Sc1 C26 69.3(2) . .
C3 Sc1 C26 23.2(2) . .
N1 Sc1 C55 132.13(19) . .
C15 Sc1 C55 43.14(19) . .
C25 Sc1 C55 66.9(2) . .
C24 Sc1 C55 36.1(3) . .
C14 Sc1 C55 24.96(19) . .
C3 Sc1 C55 78.77(19) . .
C26 Sc1 C55 75.6(2) . .
N1 Sc1 C13 132.02(17) . .
C15 Sc1 C13 65.14(11) . .
C25 Sc1 C13 53.9(2) . .
C24 Sc1 C13 28.1(2) . .
C14 Sc1 C13 35.36(6) . .
C3 Sc1 C13 71.57(11) . .
C26 Sc1 C13 89.1(2) . .
C55 Sc1 C13 56.3(2) . .
N1 Sc2 C77 170.9(3) . .
N1 Sc2 C67 175.4(4) . .
Sc8 Sc2 C67 122.9(4) . .
C77 Sc2 C67 4.6(3) . .
N1 Sc2 C76 147.4(3) . .
C77 Sc2 C76 40.48(8) . .
C67 Sc2 C76 37.0(3) . .
N1 Sc2 C78 142.4(2) . .
C77 Sc2 C78 37.60(8) . .
C67 Sc2 C78 36.4(2) . .
C76 Sc2 C78 62.66(12) . .
N1 Sc2 C48 146.9(3) . .
C77 Sc2 C48 39.9(2) . .
C67 Sc2 C48 37.0(3) . .
C76 Sc2 C48 6.6(3) . .
C78 Sc2 C48 66.2(2) . .
N1 Sc2 C66 142.4(2) . .
C77 Sc2 C66 38.2(2) . .
C67 Sc2 C66 36.7(2) . .
C76 Sc2 C66 61.5(2) . .
C78 Sc2 C66 2.4(3) . .
C48 Sc2 C66 65.3(3) . .
N1 Sc3 C40 174.7(3) . .
N1 Sc3 C41 166.3(4) . .
C40 Sc3 C41 8.5(4) . .
N1 Sc3 C30 145.2(3) . .
C40 Sc3 C30 35.1(3) . .
C41 Sc3 C30 38.6(3) . .
N1 Sc3 C51 145.3(3) . .
C40 Sc3 C51 37.39(8) . .
C41 Sc3 C51 41.1(3) . .
C30 Sc3 C51 67.5(3) . .
N1 Sc4 C27 164.8(2) . .
N1 Sc4 C18 159.6(2) . .
C27 Sc4 C18 35.6(2) . .
N1 Sc4 C4 158.4(3) . .
C27 Sc4 C4 14.0(2) . .
C18 Sc4 C4 39.2(2) . .
N1 Sc4 C28 144.3(2) . .
C27 Sc4 C28 42.84(8) . .
C18 Sc4 C28 34.0(2) . .
C4 Sc4 C28 55.3(2) . .
N1 Sc4 C26 146.5(2) . .
C27 Sc4 C26 36.24(7) . .
C18 Sc4 C26 38.8(2) . .
C4 Sc4 C26 24.4(2) . .
C28 Sc4 C26 68.14(11) . .
N1 Sc4 C19 136.5(3) . .
C27 Sc4 C19 52.9(3) . .
C18 Sc4 C19 35.9(2) . .
C4 Sc4 C19 64.4(3) . .
C28 Sc4 C19 11.5(3) . .
C26 Sc4 C19 73.6(2) . .
N1 Sc4 C5 134.1(3) . .
C27 Sc4 C5 30.9(3) . .
C18 Sc4 C5 66.0(3) . .
C4 Sc4 C5 35.4(3) . .
C28 Sc4 C5 60.4(2) . .
C26 Sc4 C5 58.7(3) . .
C19 Sc4 C5 71.9(3) . .
N1 Sc5 C27 163.2(3) . .
N1 Sc5 C18 162.5(2) . .
C27 Sc5 C18 34.0(3) . .
N1 Sc5 C4 160.3(2) . .
C27 Sc5 C4 4.2(4) . .
C18 Sc5 C4 37.21(7) . .
N1 Sc5 C28 149.8(3) . .
C27 Sc5 C28 40.2(4) . .
C18 Sc5 C28 22.5(2) . .
C4 Sc5 C28 44.3(2) . .
C27 Sc5 Sc9 117.6(2) . .
N1 Sc5 C26 143.2(2) . .
C27 Sc5 C26 36.3(3) . .
C18 Sc5 C26 47.4(2) . .
C4 Sc5 C26 33.8(2) . .
C28 Sc5 C26 66.6(2) . .
N1 Sc5 C19 135.0(2) . .
C27 Sc5 C19 55.3(4) . .
C18 Sc5 C19 33.96(7) . .
C4 Sc5 C19 59.40(10) . .
C28 Sc5 C19 15.2(2) . .
C26 Sc5 C19 80.6(2) . .
N1 Sc6 C41 177.5(3) . .
N1 Sc6 C40 171.0(4) . .
C41 Sc6 C40 9.5(4) . .
N1 Sc6 C21 147.4(2) . .
C41 Sc6 C21 34.6(2) . .
C40 Sc6 C21 38.0(3) . .
N1 Sc6 C30 143.2(2) . .
C41 Sc6 C30 38.60(8) . .
C40 Sc6 C30 43.4(3) . .
C21 Sc6 C30 7.6(2) . .
N1 Sc6 C60 142.3(2) . .
C41 Sc6 C60 38.09(8) . .
C40 Sc6 C60 28.7(4) . .
C21 Sc6 C60 58.7(2) . .
C30 Sc6 C60 65.79(12) . .
N1 Sc6 C51 143.7(2) . .
C41 Sc6 C51 33.8(2) . .
C40 Sc6 C51 36.8(3) . .
C21 Sc6 C51 66.3(2) . .
C30 Sc6 C51 68.0(2) . .
C60 Sc6 C51 51.5(3) . .
N1 Sc7 C75 158.9(3) . .
N1 Sc7 C61 160.4(3) . .
C75 Sc7 C61 38.54(9) . .
N1 Sc7 C49 178.1(3) . .
C75 Sc7 C49 23.0(2) . .
C61 Sc7 C49 18.5(2) . .
N1 Sc7 C38 143.7(3) . .
C75 Sc7 C38 35.9(2) . .
C61 Sc7 C38 33.8(2) . .
C49 Sc7 C38 37.3(2) . .
N1 Sc7 C50 141.4(4) . .
C75 Sc7 C50 59.2(3) . .
C61 Sc7 C50 30.1(3) . .
C49 Sc7 C50 36.7(3) . .
C38 Sc7 C50 63.8(3) . .
N1 Sc7 C76 137.6(3) . .
C75 Sc7 C76 34.01(8) . .
C61 Sc7 C76 61.36(14) . .
C49 Sc7 C76 43.1(2) . .
C38 Sc7 C76 69.9(2) . .
C50 Sc7 C76 64.5(3) . .
N1 Sc7 C48 144.3(3) . .
C75 Sc7 C48 29.3(3) . .
C61 Sc7 C48 54.5(3) . .
C49 Sc7 C48 36.3(3) . .
C38 Sc7 C48 64.7(3) . .
C50 Sc7 C48 58.6(3) . .
C76 Sc7 C48 6.9(3) . .
N1 Sc7 C62 133.8(3) . .
C75 Sc7 C62 66.93(15) . .
C61 Sc7 C62 35.71(9) . .
C49 Sc7 C62 44.3(2) . .
C38 Sc7 C62 68.9(2) . .
C50 Sc7 C62 7.9(3) . .
C76 Sc7 C62 71.53(15) . .
C48 Sc7 C62 65.8(3) . .
N1 Sc8 C71 163.9(3) . .
N1 Sc8 C45 169.2(3) . .
C71 Sc8 C45 11.6(3) . .
N1 Sc8 C70 158.0(3) . .
C71 Sc8 C70 37.76(9) . .
C45 Sc8 C70 31.6(3) . .
N1 Sc8 C44 151.0(5) . .
C71 Sc8 C44 44.6(4) . .
C45 Sc8 C44 38.7(4) . .
C70 Sc8 C44 7.0(4) . .
N1 Sc8 C34 138.7(3) . .
C71 Sc8 C34 26.3(2) . .
C45 Sc8 C34 37.6(3) . .
C70 Sc8 C34 60.9(2) . .
C44 Sc8 C34 66.9(4) . .
N1 Sc9 C23 169.0(4) . .
N1 Sc9 C13 175.2(4) . .
C23 Sc9 C13 7.1(4) . .
N1 Sc9 C22 150.5(3) . .
C23 Sc9 C22 38.62(9) . .
C13 Sc9 C22 34.2(3) . .
N1 Sc9 C31 146.6(3) . .
C23 Sc9 C31 43.7(2) . .
C13 Sc9 C31 38.1(3) . .
C22 Sc9 C31 9.4(2) . .
N1 Sc9 C7 139.1(3) . .
C23 Sc9 C7 38.37(10) . .
C13 Sc9 C7 37.6(2) . .
C22 Sc9 C7 67.54(15) . .
C31 Sc9 C7 67.1(3) . .
N1 Sc10 C71 168.6(3) . .
N1 Sc10 C45 163.1(3) . .
C71 Sc10 C45 16.5(2) . .
N1 Sc10 C44 158.0(3) . .
C71 Sc10 C44 31.2(2) . .
C45 Sc10 C44 37.99(8) . .
N1 Sc10 Sc2 56.23(16) . .
N1 Sc10 C70 150.3(4) . .
C71 Sc10 C70 38.1(3) . .
C45 Sc10 C70 45.8(3) . .
C44 Sc10 C70 7.9(3) . .
N1 Sc10 C72 140.8(3) . .
C71 Sc10 C72 37.7(2) . .
C45 Sc10 C72 22.5(2) . .
C44 Sc10 C72 58.8(2) . .
C70 Sc10 C72 66.7(3) . .
N1 Sc10 C34 136.5(3) . .
C71 Sc10 C34 33.1(2) . .
C45 Sc10 C34 34.20(8) . .
C44 Sc10 C34 64.26(13) . .
C70 Sc10 C34 70.8(3) . .
C72 Sc10 C34 35.7(2) . .
N1 Sc10 C54 134.1(3) . .
C71 Sc10 C54 36.1(2) . .
C45 Sc10 C54 49.8(2) . .
C44 Sc10 C54 56.3(2) . .
C70 Sc10 C54 59.1(2) . .
C72 Sc10 C54 63.8(2) . .
C34 Sc10 C54 33.0(2) . .
N1 Sc11 C51 172.0(8) . .
N1 Sc11 C42 172.2(10) . .
N1 Sc11 C50 149.5(7) . .
C51 Sc11 C50 38.5(2) . .
C42 Sc11 C50 34.9(4) . .
N1 Sc11 C62 145.9(6) . .
C51 Sc11 C62 41.9(4) . .
C42 Sc11 C62 37.3(4) . .
C50 Sc11 C62 6.7(4) . .
N1 Sc11 C43 144.1(6) . .
C51 Sc11 C43 31.6(4) . .
C42 Sc11 C43 38.8(5) . .
C50 Sc11 C43 60.5(4) . .
C62 Sc11 C43 66.1(5) . .
N1 Sc12 C69 173.0(8) . .
N1 Sc12 C64 171.7(9) . .
C69 Sc12 C64 9.3(3) . .
N1 Sc12 C44 147.9(9) . .
C69 Sc12 C44 36.5(4) . .
C64 Sc12 C44 40.0(4) . .
N1 Sc12 C68 144.4(8) . .
C69 Sc12 C68 38.1(3) . .
C64 Sc12 C68 28.9(3) . .
C44 Sc12 C68 60.4(5) . .
N1 Sc12 C70 145.2(8) . .
C69 Sc12 C70 38.0(3) . .
C64 Sc12 C70 43.0(4) . .
C44 Sc12 C70 6.8(4) . .
C68 Sc12 C70 65.7(4) . .
N1 Sc12 C65 141.5(8) . .
C69 Sc12 C65 31.5(4) . .
C64 Sc12 C65 37.2(4) . .
C44 Sc12 C65 61.3(5) . .
C68 Sc12 C65 58.1(5) . .
C70 Sc12 C65 59.4(4) . .
N1 Sc13 C22 158.4(11) . .
N1 Sc13 C31 159.6(10) . .
C22 Sc13 C31 9.8(2) . .
N1 Sc13 C32 157.0(10) . .
C22 Sc13 C32 34.9(4) . .
C31 Sc13 C32 39.5(4) . .
N1 Sc13 C53 150.2(10) . .
C22 Sc13 C53 37.5(3) . .
C31 Sc13 C53 43.7(4) . .
C32 Sc13 C53 8.2(3) . .
N1 Sc13 C21 145.3(9) . .
C22 Sc13 C21 36.7(2) . .
C31 Sc13 C21 26.8(3) . .
C32 Sc13 C21 57.6(5) . .
C53 Sc13 C21 64.4(4) . .
N1 Sc14 C29 165.1(9) . .
N1 Sc14 C20 171.8(8) . .
N1 Sc14 C30 150.6(8) . .
C29 Sc14 C30 38.6(4) . .
C20 Sc14 C30 32.9(4) . .
N1 Sc14 C11 140.4(8) . .
C29 Sc14 C11 38.4(4) . .
C20 Sc14 C11 39.7(4) . .
C30 Sc14 C11 68.4(5) . .
N1 Sc14 C21 147.6(8) . .
C29 Sc14 C21 44.0(5) . .
C20 Sc14 C21 37.6(2) . .
C30 Sc14 C21 8.8(3) . .
C11 Sc14 C21 69.0(5) . .
N1 Sc14 C6 142.3(7) . .
C29 Sc14 C6 37.2(3) . .
C20 Sc14 C6 38.1(2) . .
C30 Sc14 C6 66.3(5) . .
C11 Sc14 C6 2.4(3) . .
C21 Sc14 C6 66.8(4) . .
N1 Sc15 C23 162.5(7) . .
N1 Sc15 C13 155.1(7) . .
C23 Sc15 C13 8.1(2) . .
N1 Sc15 C7 147.3(6) . .
C23 Sc15 C7 40.3(3) . .
C13 Sc15 C7 42.1(3) . .
N1 Sc15 C22 143.1(7) . .
C23 Sc15 C22 38.4(4) . .
C13 Sc15 C22 44.3(4) . .
C7 Sc15 C22 69.5(4) . .
N1 Sc15 C12 144.9(6) . .
C23 Sc15 C12 38.2(3) . .
C13 Sc15 C12 38.1(2) . .
C7 Sc15 C12 9.2(2) . .
C22 Sc15 C12 71.8(4) . .
N1 Sc15 C31 145.5(6) . .
C23 Sc15 C31 33.0(3) . .
C13 Sc15 C31 38.3(2) . .
C7 Sc15 C31 67.1(4) . .
C22 Sc15 C31 7.0(4) . .
C12 Sc15 C31 68.4(4) . .
N1 Sc15 C11 133.5(6) . .
C23 Sc15 C11 61.3(4) . .
C13 Sc15 C11 65.8(4) . .
C7 Sc15 C11 28.1(2) . .
C22 Sc15 C11 75.5(4) . .
C12 Sc15 C11 36.7(2) . .
C31 Sc15 C11 76.5(4) . .
Sc13 N1 Sc5 74.2(5) . .
Sc13 N1 Sc14 34.8(7) . .
Sc5 N1 Sc14 40.9(4) . .
Sc13 N1 Sc7 119.6(6) . .
Sc5 N1 Sc7 165.4(2) . .
Sc14 N1 Sc7 151.0(5) . .
Sc13 N1 Sc6 153.1(6) . .
Sc5 N1 Sc6 120.8(2) . .
Sc14 N1 Sc6 147.1(5) . .
Sc7 N1 Sc6 44.69(18) . .
Sc13 N1 Sc9 26.7(6) . .
Sc5 N1 Sc9 70.13(19) . .
Sc14 N1 Sc9 31.8(4) . .
Sc7 N1 Sc9 119.6(3) . .
Sc6 N1 Sc9 132.0(3) . .
Sc13 N1 Sc2 107.6(5) . .
Sc5 N1 Sc2 153.9(2) . .
Sc14 N1 Sc2 141.0(5) . .
Sc7 N1 Sc2 31.89(17) . .
Sc6 N1 Sc2 69.39(17) . .
Sc9 N1 Sc2 123.1(2) . .
Sc13 N1 Sc4 97.3(6) . .
Sc5 N1 Sc4 104.30(18) . .
Sc14 N1 Sc4 95.5(4) . .
Sc7 N1 Sc4 70.73(18) . .
Sc6 N1 Sc4 58.73(15) . .
Sc9 N1 Sc4 73.3(2) . .
Sc2 N1 Sc4 101.32(19) . .
Sc13 N1 Sc10 142.8(7) . .
Sc5 N1 Sc10 95.3(2) . .
Sc14 N1 Sc10 131.6(5) . .
Sc7 N1 Sc10 76.4(2) . .
Sc6 N1 Sc10 62.36(19) . .
Sc9 N1 Sc10 163.2(3) . .
Sc2 N1 Sc10 67.1(2) . .
Sc4 N1 Sc10 119.9(2) . .
Sc13 N1 Sc3 24.5(6) . .
Sc5 N1 Sc3 61.22(19) . .
Sc14 N1 Sc3 33.2(5) . .
Sc7 N1 Sc3 133.3(3) . .
Sc6 N1 Sc3 177.4(2) . .
Sc9 N1 Sc3 46.4(2) . .
Sc2 N1 Sc3 109.5(2) . .
Sc4 N1 Sc3 119.7(2) . .
Sc10 N1 Sc3 119.6(2) . .
Sc13 N1 Sc1 116.1(5) . .
Sc5 N1 Sc1 42.76(12) . .
Sc14 N1 Sc1 81.5(4) . .
Sc7 N1 Sc1 122.7(2) . .
Sc6 N1 Sc1 78.88(16) . .
Sc9 N1 Sc1 104.1(2) . .
Sc2 N1 Sc1 132.8(2) . .
Sc4 N1 Sc1 90.38(16) . .
Sc10 N1 Sc1 67.45(17) . .
Sc3 N1 Sc1 103.3(2) . .
Sc13 N1 Sc15 136.8(7) . .
Sc5 N1 Sc15 76.5(4) . .
Sc14 N1 Sc15 106.3(6) . .
Sc7 N1 Sc15 89.3(4) . .
Sc6 N1 Sc15 44.9(4) . .
Sc9 N1 Sc15 112.4(4) . .
Sc2 N1 Sc15 112.6(4) . .
Sc4 N1 Sc15 60.5(4) . .
Sc10 N1 Sc15 70.5(4) . .
Sc3 N1 Sc15 136.7(4) . .
Sc1 N1 Sc15 37.8(4) . .
C82 N2 C81 102.0(3) . .
C82 N2 C83 117.6(3) . .
C81 N2 C83 115.9(3) . .
C5 C1 C2 101.2(5) . .
C5 C1 C81 111.7(4) . .
C2 C1 C81 110.9(3) . .
C5 C1 C9 116.0(6) . .
C2 C1 C9 115.3(5) . .
C81 C1 C9 102.0(3) . .
C12 C2 C3 122.4(5) . .
C12 C2 C1 126.5(4) . .
C3 C2 C1 106.8(5) . .
C12 C2 Sc9 57.8(3) . .
C3 C2 Sc9 82.2(3) . .
C1 C2 Sc9 115.8(3) . .
C4 C3 C2 111.2(5) . .
C4 C3 C15 121.1(5) . .
C2 C3 C15 120.6(6) . .
C4 C3 Sc4 58.3(3) . .
C2 C3 Sc4 95.7(3) . .
C15 C3 Sc4 89.3(3) . .
C5 C4 C18 122.2(6) . .
C5 C4 C3 106.4(5) . .
C18 C4 C3 121.2(5) . .
C5 C4 Sc4 83.7(3) . .
C18 C4 Sc4 69.2(3) . .
C3 C4 Sc4 86.9(3) . .
C6 C5 C4 120.0(5) . .
C6 C5 C1 124.4(8) . .
C4 C5 C1 110.6(6) . .
C6 C5 Sc4 81.0(3) . .
C4 C5 Sc4 60.9(3) . .
C1 C5 Sc4 106.5(3) . .
C5 C6 C20 118.4(7) . .
C5 C6 C7 118.3(5) . .
C20 C6 C7 115.6(6) . .
C5 C6 Sc15 104.7(4) . .
C20 C6 Sc15 78.3(4) . .
C7 C6 Sc15 60.3(4) . .
C5 C6 Sc4 67.0(3) . .
C20 C6 Sc4 73.6(3) . .
C7 C6 Sc4 103.7(3) . .
Sc15 C6 Sc4 47.6(3) . .
C8 C7 C23 109.3(5) . .
C8 C7 C6 122.5(5) . .
C23 C7 C6 121.4(5) . .
C8 C7 Sc15 93.6(5) . .
C23 C7 Sc15 66.7(4) . .
C6 C7 Sc15 83.7(4) . .
C8 C7 Sc1 66.6(3) . .
C23 C7 Sc1 68.1(3) . .
C6 C7 Sc1 107.8(3) . .
Sc15 C7 Sc1 29.5(3) . .
C7 C8 C25 108.8(6) . .
C7 C8 C9 124.6(6) . .
C25 C8 C9 124.4(9) . .
C7 C8 Sc1 82.2(4) . .
C25 C8 Sc1 59.9(3) . .
C9 C8 Sc1 110.4(4) . .
C7 C8 Sc15 54.4(4) . .
C25 C8 Sc15 83.1(4) . .
C9 C8 Sc15 114.6(4) . .
Sc1 C8 Sc15 29.9(3) . .
C10 C9 C8 105.4(6) . .
C10 C9 C82 111.4(7) . .
C8 C9 C82 114.5(6) . .
C10 C9 C1 111.3(6) . .
C8 C9 C1 112.3(7) . .
C82 C9 C1 102.2(4) . .
C11 C10 C27 108.7(7) . .
C11 C10 C9 126.0(5) . .
C27 C10 C9 122.9(9) . .
C11 C10 Sc5 84.6(3) . .
C27 C10 Sc5 58.6(3) . .
C9 C10 Sc5 108.1(6) . .
C11 C10 Sc14 55.3(4) . .
C27 C10 Sc14 80.1(5) . .
C9 C10 Sc14 116.5(5) . .
Sc5 C10 Sc14 30.4(3) . .
C10 C11 C29 110.8(7) . .
C10 C11 C12 121.9(6) . .
C29 C11 C12 120.3(8) . .
C10 C11 Sc14 94.2(6) . .
C29 C11 Sc14 63.3(5) . .
C12 C11 Sc14 85.9(5) . .
C10 C11 Sc9 105.8(5) . .
C29 C11 Sc9 79.8(4) . .
C12 C11 Sc9 61.5(3) . .
Sc14 C11 Sc9 24.4(4) . .
C10 C11 Sc5 64.6(4) . .
C29 C11 Sc5 70.0(4) . .
C12 C11 Sc5 108.3(3) . .
Sc14 C11 Sc5 30.8(4) . .
Sc9 C11 Sc5 50.83(15) . .
C2 C12 C13 119.2(6) . .
C2 C12 C11 116.7(6) . .
C13 C12 C11 114.5(6) . .
C2 C12 Sc9 92.2(3) . .
C13 C12 Sc9 61.6(3) . .
C11 C12 Sc9 85.2(3) . .
C2 C12 Sc14 103.6(4) . .
C13 C12 Sc14 75.6(4) . .
C11 C12 Sc14 60.3(4) . .
Sc9 C12 Sc14 24.9(3) . .
C12 C13 C31 123.9(8) . .
C12 C13 C14 119.3(8) . .
C31 C13 C14 107.5(5) . .
C12 C13 Sc9 81.1(3) . .
C31 C13 Sc9 78.4(4) . .
C14 C13 Sc9 79.9(4) . .
C12 C13 Sc13 97.1(5) . .
C31 C13 Sc13 59.4(5) . .
C14 C13 Sc13 82.0(5) . .
Sc9 C13 Sc13 19.9(4) . .
C12 C13 Sc14 72.9(4) . .
C31 C13 Sc14 68.0(5) . .
C14 C13 Sc14 102.8(5) . .
Sc9 C13 Sc14 23.2(3) . .
Sc13 C13 Sc14 26.4(5) . .
C15 C14 C33 120.8(5) . .
C15 C14 C13 121.5(6) . .
C33 C14 C13 108.7(6) . .
C15 C14 Sc9 91.5(3) . .
C33 C14 Sc9 85.8(3) . .
C13 C14 Sc9 61.8(3) . .
C15 C14 Sc13 104.5(5) . .
C33 C14 Sc13 67.9(5) . .
C13 C14 Sc13 66.3(5) . .
Sc9 C14 Sc13 18.5(3) . .
C16 C15 C14 118.3(5) . .
C16 C15 C3 117.1(5) . .
C14 C15 C3 116.8(5) . .
C16 C15 Sc9 104.3(3) . .
C14 C15 Sc9 57.1(3) . .
C3 C15 Sc9 82.0(3) . .
C16 C15 Sc4 75.8(3) . .
C14 C15 Sc4 107.4(3) . .
C3 C15 Sc4 60.7(3) . .
Sc9 C15 Sc4 50.62(14) . .
C15 C16 C17 121.3(5) . .
C15 C16 C35 120.2(5) . .
C17 C16 C35 108.4(5) . .
C18 C17 C16 121.4(5) . .
C18 C17 C37 120.9(5) . .
C16 C17 C37 108.1(5) . .
C18 C17 Sc4 56.5(3) . .
C16 C17 Sc4 88.9(3) . .
C37 C17 Sc4 97.4(3) . .
C19 C18 C17 118.2(6) . .
C19 C18 C4 117.2(6) . .
C17 C18 C4 117.6(6) . .
C19 C18 Sc4 82.4(3) . .
C17 C18 Sc4 89.4(3) . .
C4 C18 Sc4 71.6(3) . .
C18 C19 C20 120.8(7) . .
C18 C19 C39 120.6(6) . .
C20 C19 C39 109.2(5) . .
C18 C19 Sc4 61.7(3) . .
C20 C19 Sc4 82.1(4) . .
C39 C19 Sc4 98.4(4) . .
C18 C19 Sc6 104.3(3) . .
C20 C19 Sc6 70.3(3) . .
C39 C19 Sc6 63.4(3) . .
Sc4 C19 Sc6 45.19(13) . .
C6 C20 C19 121.2(7) . .
C6 C20 C21 123.8(9) . .
C19 C20 C21 107.2(6) . .
C6 C20 Sc15 69.0(5) . .
C19 C20 Sc15 105.9(4) . .
C21 C20 Sc15 71.8(5) . .
C6 C20 Sc4 74.9(3) . .
C19 C20 Sc4 64.9(3) . .
C21 C20 Sc4 104.6(3) . .
Sc15 C20 Sc4 46.8(3) . .
C6 C20 Sc6 101.5(4) . .
C19 C20 Sc6 78.7(3) . .
C21 C20 Sc6 60.0(3) . .
Sc15 C20 Sc6 34.8(3) . .
Sc4 C20 Sc6 44.75(12) . .
C22 C21 C20 119.7(6) . .
C22 C21 C40 119.6(6) . .
C20 C21 C40 109.8(7) . .
C22 C21 Sc6 83.8(3) . .
C20 C21 Sc6 86.8(3) . .
C40 C21 Sc6 66.1(3) . .
C22 C21 Sc15 61.9(4) . .
C20 C21 Sc15 75.5(4) . .
C40 C21 Sc15 103.4(4) . .
Sc6 C21 Sc15 37.4(3) . .
C53 C22 C23 116.7(9) . .
C53 C22 C21 117.6(8) . .
C23 C22 C21 118.5(5) . .
C53 C22 Sc15 96.1(5) . .
C23 C22 Sc15 63.8(4) . .
C21 C22 Sc15 83.9(5) . .
C53 C22 Sc6 81.0(4) . .
C23 C22 Sc6 101.0(3) . .
C21 C22 Sc6 62.3(4) . .
Sc15 C22 Sc6 37.2(3) . .
C22 C23 C24 123.5(6) . .
C22 C23 C7 120.8(6) . .
C24 C23 C7 107.4(5) . .
C22 C23 Sc15 77.7(5) . .
C24 C23 Sc15 90.9(5) . .
C7 C23 Sc15 73.0(4) . .
C22 C23 Sc1 100.3(3) . .
C24 C23 Sc1 59.8(3) . .
C7 C23 Sc1 79.6(3) . .
Sc15 C23 Sc1 31.7(3) . .
C23 C24 C55 120.3(6) . .
C23 C24 C25 107.2(6) . .
C55 C24 C25 120.6(6) . .
C23 C24 Sc1 85.4(3) . .
C55 C24 Sc1 81.0(4) . .
C25 C24 Sc1 68.9(3) . .
C23 C24 Sc15 54.4(4) . .
C55 C24 Sc15 93.5(5) . .
C25 C24 Sc15 86.4(4) . .
Sc1 C24 Sc15 31.6(3) . .
C8 C25 C26 120.9(6) . .
C8 C25 C24 107.3(7) . .
C26 C25 C24 121.1(6) . .
C8 C25 Sc1 84.6(3) . .
C26 C25 Sc1 80.9(3) . .
C24 C25 Sc1 71.5(3) . .
C8 C25 Sc5 85.5(3) . .
C26 C25 Sc5 55.8(3) . .
C24 C25 Sc5 100.4(4) . .
Sc1 C25 Sc5 30.68(12) . .
C8 C25 Sc15 66.6(4) . .
C26 C25 Sc15 106.6(4) . .
C24 C25 Sc15 62.6(4) . .
Sc1 C25 Sc15 26.3(3) . .
Sc5 C25 Sc15 52.4(3) . .
C27 C26 C25 115.0(6) . .
C27 C26 C57 116.6(7) . .
C25 C26 C57 117.5(5) . .
C27 C26 Sc5 63.1(3) . .
C25 C26 Sc5 93.6(4) . .
C57 C26 Sc5 80.5(3) . .
C27 C26 Sc1 94.1(3) . .
C25 C26 Sc1 62.4(3) . .
C57 C26 Sc1 81.1(3) . .
Sc5 C26 Sc1 36.28(12) . .
C26 C27 C10 124.6(10) . .
C26 C27 C28 119.5(6) . .
C10 C27 C28 107.3(8) . .
C26 C27 Sc5 80.6(3) . .
C10 C27 Sc5 86.4(4) . .
C28 C27 Sc5 73.2(4) . .
C26 C27 Sc1 56.5(3) . .
C10 C27 Sc1 88.0(5) . .
C28 C27 Sc1 101.3(4) . .
Sc5 C27 Sc1 30.08(14) . .
C26 C27 Sc14 108.1(4) . .
C10 C27 Sc14 70.8(4) . .
C28 C27 Sc14 59.7(4) . .
Sc5 C27 Sc14 27.5(3) . .
Sc1 C27 Sc14 54.8(3) . .
C59 C28 C29 118.6(6) . .
C59 C28 C27 123.8(6) . .
C29 C28 C27 107.2(5) . .
C59 C28 Sc5 83.1(4) . .
C29 C28 Sc5 88.5(4) . .
C27 C28 Sc5 66.6(3) . .
C59 C28 Sc14 90.2(5) . .
C29 C28 Sc14 56.5(4) . .
C27 C28 Sc14 89.2(5) . .
Sc5 C28 Sc14 34.0(3) . .
C30 C29 C11 123.4(8) . .
C30 C29 C28 122.3(7) . .
C11 C29 C28 106.0(8) . .
C30 C29 Sc14 76.3(5) . .
C11 C29 Sc14 78.3(5) . .
C28 C29 Sc14 87.6(6) . .
C30 C29 Sc5 102.4(4) . .
C11 C29 Sc5 78.7(5) . .
C28 C29 Sc5 57.6(4) . .
Sc14 C29 Sc5 32.1(4) . .
C30 C29 Sc3 56.9(3) . .
C11 C29 Sc3 101.3(4) . .
C28 C29 Sc3 88.0(4) . .
Sc14 C29 Sc3 24.1(4) . .
Sc5 C29 Sc3 45.64(13) . .
C30 C29 Sc9 69.3(4) . .
C11 C29 Sc9 69.5(3) . .
C28 C29 Sc9 107.6(4) . .
Sc14 C29 Sc9 20.3(4) . .
Sc5 C29 Sc9 50.55(14) . .
Sc3 C29 Sc9 33.92(16) . .
C30 C29 Sc13 56.1(5) . .
C11 C29 Sc13 88.2(5) . .
C28 C29 Sc13 102.4(5) . .
Sc14 C29 Sc13 20.7(5) . .
Sc5 C29 Sc13 51.6(3) . .
Sc3 C29 Sc13 17.2(4) . .
Sc9 C29 Sc13 18.7(4) . .
C31 C30 C29 116.1(6) . .
C31 C30 C41 119.3(8) . .
C29 C30 C41 116.7(10) . .
C31 C30 Sc14 83.8(5) . .
C29 C30 Sc14 65.1(5) . .
C41 C30 Sc14 92.7(6) . .
C31 C30 Sc3 84.7(4) . .
C29 C30 Sc3 91.0(4) . .
C41 C30 Sc3 66.7(4) . .
Sc14 C30 Sc3 30.0(4) . .
C31 C30 Sc13 64.7(6) . .
C29 C30 Sc13 94.2(6) . .
C41 C30 Sc13 83.6(6) . .
Sc14 C30 Sc13 29.5(6) . .
Sc3 C30 Sc13 20.9(4) . .
C31 C30 Sc9 59.5(3) . .
C29 C30 Sc9 80.3(4) . .
C41 C30 Sc9 103.1(4) . .
Sc14 C30 Sc9 24.3(4) . .
Sc3 C30 Sc9 37.04(18) . .
Sc13 C30 Sc9 20.4(5) . .
C31 C30 Sc11 82.8(4) . .
C29 C30 Sc11 102.0(5) . .
C41 C30 Sc11 58.9(4) . .
Sc14 C30 Sc11 41.3(5) . .
Sc3 C30 Sc11 11.5(2) . .
Sc13 C30 Sc11 24.9(6) . .
Sc9 C30 Sc11 44.3(3) . .
C30 C31 C13 121.7(6) . .
C30 C31 C32 117.8(6) . .
C13 C31 C32 109.9(7) . .
C30 C31 Sc13 80.1(6) . .
C13 C31 Sc13 86.5(6) . .
C32 C31 Sc13 70.4(5) . .
C30 C31 Sc9 88.5(4) . .
C13 C31 Sc9 63.5(3) . .
C32 C31 Sc9 85.3(4) . .
Sc13 C31 Sc9 23.8(5) . .
C30 C31 Sc14 62.3(5) . .
C13 C31 Sc14 79.8(4) . .
C32 C31 Sc14 98.6(5) . .
Sc13 C31 Sc14 28.5(6) . .
Sc9 C31 Sc14 26.2(3) . .
C30 C31 Sc3 61.9(3) . .
C13 C31 Sc3 101.3(3) . .
C32 C31 Sc3 76.8(3) . .
Sc13 C31 Sc3 19.2(5) . .
Sc9 C31 Sc3 38.29(18) . .
Sc14 C31 Sc3 26.5(4) . .
C43 C32 C33 123.0(8) . .
C43 C32 C31 123.2(10) . .
C33 C32 C31 105.1(6) . .
C43 C32 Sc13 83.4(7) . .
C33 C32 Sc13 87.0(7) . .
C31 C32 Sc13 70.1(5) . .
C43 C32 Sc9 103.2(4) . .
C33 C32 Sc9 74.8(4) . .
C31 C32 Sc9 60.2(3) . .
Sc13 C32 Sc9 19.9(5) . .
C43 C32 Sc3 70.7(4) . .
C33 C32 Sc3 104.2(4) . .
C31 C32 Sc3 69.8(4) . .
Sc13 C32 Sc3 17.7(5) . .
Sc9 C32 Sc3 35.45(17) . .
C43 C32 Sc11 57.6(5) . .
C33 C32 Sc11 102.7(4) . .
C31 C32 Sc11 85.9(5) . .
Sc13 C32 Sc11 25.9(6) . .
Sc9 C32 Sc11 45.7(3) . .
Sc3 C32 Sc11 16.2(3) . .
C43 C32 Sc8 68.4(4) . .
C33 C32 Sc8 70.8(4) . .
C31 C32 Sc8 106.4(3) . .
Sc13 C32 Sc8 36.9(5) . .
Sc9 C32 Sc8 47.63(16) . .
Sc3 C32 Sc8 44.58(16) . .
Sc11 C32 Sc8 34.5(3) . .
C34 C33 C14 120.6(6) . .
C34 C33 C32 121.0(6) . .
C14 C33 C32 108.7(6) . .
C34 C33 Sc13 98.5(5) . .
C14 C33 Sc13 80.9(5) . .
C32 C33 Sc13 58.2(5) . .
C34 C33 Sc8 62.5(3) . .
C14 C33 Sc8 103.4(3) . .
C32 C33 Sc8 77.0(3) . .
Sc13 C33 Sc8 36.3(4) . .
C34 C33 Sc9 104.0(3) . .
C14 C33 Sc9 61.1(3) . .
C32 C33 Sc9 72.6(3) . .
Sc13 C33 Sc9 20.3(4) . .
Sc8 C33 Sc9 48.19(16) . .
C35 C34 C33 118.1(5) . .
C35 C34 C45 118.3(5) . .
C33 C34 C45 115.5(6) . .
C35 C34 Sc8 94.3(3) . .
C33 C34 Sc8 84.6(3) . .
C45 C34 Sc8 62.8(3) . .
C34 C35 C36 121.4(5) . .
C34 C35 C16 121.7(5) . .
C36 C35 C16 107.2(5) . .
C34 C35 Sc8 55.6(3) . .
C36 C35 Sc8 85.3(3) . .
C16 C35 Sc8 102.9(3) . .
C47 C36 C37 121.6(5) . .
C47 C36 C35 120.8(6) . .
C37 C36 C35 108.6(5) . .
C47 C36 Sc7 69.6(3) . .
C37 C36 Sc7 68.3(3) . .
C35 C36 Sc7 106.0(3) . .
C38 C37 C36 121.6(6) . .
C38 C37 C17 120.9(5) . .
C36 C37 C17 107.8(5) . .
C38 C37 Sc7 59.7(3) . .
C36 C37 Sc7 81.7(3) . .
C17 C37 Sc7 101.9(3) . .
C39 C38 C37 118.2(6) . .
C39 C38 C49 118.2(6) . .
C37 C38 C49 116.5(6) . .
C39 C38 Sc7 90.2(4) . .
C37 C38 Sc7 88.4(4) . .
C49 C38 Sc7 64.8(3) . .
C39 C38 Sc6 58.1(3) . .
C37 C38 Sc6 104.1(3) . .
C49 C38 Sc6 82.8(3) . .
Sc7 C38 Sc6 32.08(15) . .
C38 C39 C40 122.6(6) . .
C38 C39 C19 121.1(6) . .
C40 C39 C19 106.4(5) . .
C38 C39 Sc6 92.9(4) . .
C40 C39 Sc6 60.2(3) . .
C19 C39 Sc6 84.2(3) . .
C38 C39 Sc7 58.7(3) . .
C40 C39 Sc7 83.7(4) . .
C19 C39 Sc7 100.8(3) . .
Sc6 C39 Sc7 34.15(15) . .
C51 C40 C21 122.9(10) . .
C51 C40 C39 119.4(7) . .
C21 C40 C39 107.3(6) . .
C51 C40 Sc6 78.6(4) . .
C21 C40 Sc6 75.9(4) . .
C39 C40 Sc6 83.3(4) . .
C42 C41 C60 106.1(8) . .
C42 C41 C30 122.3(10) . .
C60 C41 C30 120.1(9) . .
C42 C41 Sc3 77.8(5) . .
C60 C41 Sc3 84.2(4) . .
C30 C41 Sc3 74.8(4) . .
C42 C41 Sc11 61.0(5) . .
C60 C41 Sc11 84.2(5) . .
C30 C41 Sc11 90.0(5) . .
Sc3 C41 Sc11 17.9(3) . .
C42 C41 Sc13 76.6(6) . .
C60 C41 Sc13 100.2(5) . .
C30 C41 Sc13 63.6(5) . .
Sc3 C41 Sc13 16.4(4) . .
Sc11 C41 Sc13 26.6(5) . .
C42 C41 Sc14 100.6(6) . .
C60 C41 Sc14 85.2(5) . .
C30 C41 Sc14 55.0(4) . .
Sc3 C41 Sc14 24.1(4) . .
Sc11 C41 Sc14 42.0(5) . .
Sc13 C41 Sc14 25.6(5) . .
C62 C42 C41 110.6(10) . .
C62 C42 C43 118.9(9) . .
C41 C42 C43 119.5(8) . .
C62 C42 Sc11 77.2(5) . .
C41 C42 Sc11 83.4(6) . .
C43 C42 Sc11 76.2(5) . .
C62 C42 Sc3 90.0(4) . .
C41 C42 Sc3 65.4(4) . .
C43 C42 Sc3 81.6(5) . .
Sc11 C42 Sc3 19.0(4) . .
C62 C42 Sc13 102.1(5) . .
C41 C42 Sc13 73.0(5) . .
C43 C42 Sc13 64.9(5) . .
Sc11 C42 Sc13 24.9(5) . .
Sc3 C42 Sc13 17.4(4) . .
C32 C43 C44 115.0(11) . .
C32 C43 C42 117.7(9) . .
C44 C43 C42 119.8(8) . .
C32 C43 Sc11 91.1(5) . .
C44 C43 Sc11 87.4(6) . .
C42 C43 Sc11 64.9(5) . .
C32 C43 Sc13 62.5(5) . .
C44 C43 Sc13 97.6(6) . .
C42 C43 Sc13 82.7(7) . .
Sc11 C43 Sc13 28.7(6) . .
C32 C43 Sc3 78.0(4) . .
C44 C43 Sc3 102.4(4) . .
C42 C43 Sc3 63.7(4) . .
Sc11 C43 Sc3 16.8(4) . .
Sc13 C43 Sc3 19.6(5) . .
C32 C43 Sc8 81.0(5) . .
C44 C43 Sc8 59.9(4) . .
C42 C43 Sc8 102.2(5) . .
Sc11 C43 Sc8 38.3(3) . .
Sc13 C43 Sc8 37.8(4) . .
Sc3 C43 Sc8 46.94(17) . .
C32 C43 Sc12 99.7(6) . .
C44 C43 Sc12 59.1(4) . .
C42 C43 Sc12 85.0(6) . .
Sc11 C43 Sc12 28.5(5) . .
Sc13 C43 Sc12 44.6(5) . .
Sc3 C43 Sc12 43.5(4) . .
Sc8 C43 Sc12 21.1(3) . .
C43 C44 C45 124.3(8) . .
C43 C44 C64 118.0(10) . .
C45 C44 C64 108.3(7) . .
C43 C44 Sc8 86.3(4) . .
C45 C44 Sc8 67.1(4) . .
C64 C44 Sc8 86.0(4) . .
C43 C44 Sc12 88.3(6) . .
C45 C44 Sc12 85.6(6) . .
C64 C44 Sc12 63.8(5) . .
Sc8 C44 Sc12 24.6(4) . .
C43 C44 Sc11 59.8(5) . .
C45 C44 Sc11 104.2(5) . .
C64 C44 Sc11 78.6(5) . .
Sc8 C44 Sc11 37.5(3) . .
Sc12 C44 Sc11 28.6(5) . .
C44 C45 C46 108.8(7) . .
C44 C45 C34 121.0(7) . .
C46 C45 C34 119.2(6) . .
C44 C45 Sc8 74.2(4) . .
C46 C45 Sc8 82.9(3) . .
C34 C45 Sc8 79.6(4) . .
C44 C45 Sc12 60.8(5) . .
C46 C45 Sc12 75.1(5) . .
C34 C45 Sc12 99.9(5) . .
Sc8 C45 Sc12 20.5(3) . .
C47 C46 C45 123.0(6) . .
C47 C46 C65 120.6(6) . .
C45 C46 C65 107.4(7) . .
C47 C46 Sc8 94.4(3) . .
C45 C46 Sc8 60.7(3) . .
C65 C46 Sc8 83.8(4) . .
C47 C46 Sc12 102.8(5) . .
C45 C46 Sc12 72.8(5) . .
C65 C46 Sc12 62.5(5) . .
Sc8 C46 Sc12 21.4(3) . .
C47 C46 Sc2 68.1(3) . .
C45 C46 Sc2 106.8(4) . .
C65 C46 Sc2 69.2(3) . .
Sc8 C46 Sc2 46.03(15) . .
Sc12 C46 Sc2 39.2(3) . .
C46 C47 C36 117.1(5) . .
C46 C47 C48 119.1(6) . .
C36 C47 C48 116.7(6) . .
C46 C47 Sc2 82.0(3) . .
C36 C47 Sc2 100.8(3) . .
C48 C47 Sc2 61.8(3) . .
C46 C47 Sc7 102.3(4) . .
C36 C47 Sc7 80.6(3) . .
C48 C47 Sc7 61.3(3) . .
Sc2 C47 Sc7 23.83(13) . .
C49 C48 C67 109.5(7) . .
C49 C48 C47 120.5(6) . .
C67 C48 C47 119.0(8) . .
C49 C48 Sc2 85.9(4) . .
C67 C48 Sc2 64.8(4) . .
C47 C48 Sc2 85.3(4) . .
C49 C48 Sc7 62.6(3) . .
C67 C48 Sc7 87.2(5) . .
C47 C48 Sc7 86.6(4) . .
Sc2 C48 Sc7 27.13(16) . .
C50 C49 C48 108.4(5) . .
C50 C49 C38 119.0(6) . .
C48 C49 C38 122.8(6) . .
C50 C49 Sc7 79.6(4) . .
C48 C49 Sc7 81.1(4) . .
C38 C49 Sc7 77.9(3) . .
C50 C49 Sc2 75.4(3) . .
C48 C49 Sc2 61.7(4) . .
C38 C49 Sc2 100.3(3) . .
Sc7 C49 Sc2 23.76(15) . .
C51 C50 C49 123.7(6) . .
C51 C50 C68 120.8(9) . .
C49 C50 C68 107.6(7) . .
C51 C50 Sc7 91.0(4) . .
C49 C50 Sc7 63.7(3) . .
C68 C50 Sc7 86.7(3) . .
C51 C50 Sc2 103.9(4) . .
C49 C50 Sc2 73.6(4) . .
C68 C50 Sc2 62.3(3) . .
Sc7 C50 Sc2 24.36(14) . .
C51 C50 Sc6 57.3(3) . .
C49 C50 Sc6 87.5(3) . .
C68 C50 Sc6 102.1(4) . .
Sc7 C50 Sc6 33.75(15) . .
Sc2 C50 Sc6 50.01(13) . .
C40 C51 C52 116.9(7) . .
C40 C51 C50 117.1(8) . .
C52 C51 C50 117.7(6) . .
C40 C51 Sc6 64.5(3) . .
C52 C51 Sc6 85.1(4) . .
C50 C51 Sc6 91.6(4) . .
C40 C51 Sc7 82.1(4) . .
C52 C51 Sc7 102.3(4) . .
C50 C51 Sc7 58.1(3) . .
Sc6 C51 Sc7 33.64(15) . .
C51 C52 C53 120.4(6) . .
C51 C52 C70 122.0(6) . .
C53 C52 C70 108.8(7) . .
C51 C52 Sc6 62.0(3) . .
C53 C52 Sc6 78.1(3) . .
C70 C52 Sc6 103.8(3) . .
C51 C52 Sc10 100.7(3) . .
C53 C52 Sc10 78.1(4) . .
C70 C52 Sc10 60.0(3) . .
Sc6 C52 Sc10 47.21(14) . .
C22 C53 C52 122.4(8) . .
C22 C53 C54 121.4(7) . .
C52 C53 C54 106.6(6) . .
C22 C53 Sc6 67.9(4) . .
C52 C53 Sc6 70.8(3) . .
C54 C53 Sc6 104.6(4) . .
C22 C53 Sc10 103.9(3) . .
C52 C53 Sc10 70.8(3) . .
C54 C53 Sc10 62.2(3) . .
Sc6 C53 Sc10 45.46(14) . .
C22 C53 Sc15 53.3(4) . .
C52 C53 Sc15 102.6(4) . .
C54 C53 Sc15 88.2(4) . .
Sc6 C53 Sc15 32.9(3) . .
Sc10 C53 Sc15 50.8(3) . .
C71 C54 C53 109.2(5) . .
C71 C54 C55 120.7(6) . .
C53 C54 C55 121.5(6) . .
C71 C54 Sc10 60.6(3) . .
C53 C54 Sc10 85.6(3) . .
C55 C54 Sc10 93.2(3) . .
C56 C55 C24 118.1(6) . .
C56 C55 C54 118.2(5) . .
C24 C55 C54 116.1(6) . .
C56 C55 Sc1 81.4(3) . .
C24 C55 Sc1 62.9(3) . .
C54 C55 Sc1 98.8(3) . .
C55 C56 C57 122.3(5) . .
C55 C56 C73 121.0(5) . .
C57 C56 C73 107.8(5) . .
C55 C56 Sc1 66.1(3) . .
C57 C56 Sc1 73.3(3) . .
C73 C56 Sc1 105.3(3) . .
C56 C57 C58 108.3(5) . .
C56 C57 C26 120.4(6) . .
C58 C57 C26 122.1(6) . .
C56 C57 Sc5 101.5(3) . .
C58 C57 Sc5 76.6(3) . .
C26 C57 Sc5 65.2(3) . .
C56 C57 Sc1 74.5(3) . .
C58 C57 Sc1 103.3(3) . .
C26 C57 Sc1 65.3(3) . .
Sc5 C57 Sc1 33.28(10) . .
C59 C58 C57 122.4(6) . .
C59 C58 C74 120.0(6) . .
C57 C58 C74 108.4(6) . .
C59 C58 Sc5 68.4(3) . .
C57 C58 Sc5 70.9(3) . .
C74 C58 Sc5 104.5(4) . .
C60 C59 C58 118.5(7) . .
C60 C59 C28 119.4(7) . .
C58 C59 C28 115.4(7) . .
C60 C59 Sc5 102.4(4) . .
C58 C59 Sc5 79.8(4) . .
C28 C59 Sc5 62.3(3) . .
C60 C59 Sc3 58.4(3) . .
C58 C59 Sc3 106.5(4) . .
C28 C59 Sc3 81.8(4) . .
Sc5 C59 Sc3 44.57(14) . .
C60 C59 Sc14 79.5(5) . .
C58 C59 Sc14 106.6(5) . .
C28 C59 Sc14 60.2(4) . .
Sc5 C59 Sc14 29.2(3) . .
Sc3 C59 Sc14 23.3(3) . .
C59 C60 C41 122.7(8) . .
C59 C60 C61 122.2(8) . .
C41 C60 C61 106.9(7) . .
C59 C60 Sc3 92.4(4) . .
C41 C60 Sc3 60.7(4) . .
C61 C60 Sc3 87.2(4) . .
C59 C60 Sc11 104.0(5) . .
C41 C60 Sc11 63.9(4) . .
C61 C60 Sc11 71.5(5) . .
Sc3 C60 Sc11 16.2(3) . .
C62 C61 C75 122.1(10) . .
C62 C61 C60 109.7(7) . .
C75 C61 C60 119.4(8) . .
C62 C61 Sc11 60.8(5) . .
C75 C61 Sc11 101.8(5) . .
C60 C61 Sc11 76.7(5) . .
C62 C61 Sc3 72.5(4) . .
C75 C61 Sc3 105.2(4) . .
C60 C61 Sc3 61.5(4) . .
Sc11 C61 Sc3 15.7(3) . .
C61 C62 C42 106.7(8) . .
C61 C62 C63 120.7(10) . .
C42 C62 C63 123.3(12) . .
C61 C62 Sc11 87.4(5) . .
C42 C62 Sc11 65.5(5) . .
C63 C62 Sc11 86.2(6) . .
C61 C62 Sc3 78.7(4) . .
C42 C62 Sc3 58.5(3) . .
C63 C62 Sc3 100.4(4) . .
Sc11 C62 Sc3 14.3(4) . .
C61 C62 Sc12 103.6(5) . .
C42 C62 Sc12 81.6(6) . .
C63 C62 Sc12 59.4(5) . .
Sc11 C62 Sc12 27.0(5) . .
Sc3 C62 Sc12 41.3(3) . .
C77 C63 C64 115.6(7) . .
C77 C63 C62 119.3(10) . .
C64 C63 C62 117.8(8) . .
C77 C63 Sc12 92.5(5) . .
C64 C63 Sc12 61.2(5) . .
C62 C63 Sc12 89.2(5) . .
C77 C63 Sc11 103.2(5) . .
C64 C63 Sc11 80.9(5) . .
C62 C63 Sc11 60.5(4) . .
Sc12 C63 Sc11 28.8(5) . .
C63 C64 C65 122.8(6) . .
C63 C64 C44 122.0(7) . .
C65 C64 C44 106.4(7) . .
C63 C64 Sc12 82.9(6) . .
C65 C64 Sc12 80.8(5) . .
C44 C64 Sc12 76.2(6) . .
C63 C64 Sc8 101.1(4) . .
C65 C64 Sc8 78.3(4) . .
C44 C64 Sc8 58.7(3) . .
Sc12 C64 Sc8 20.3(4) . .
C63 C64 Sc11 69.0(4) . .
C65 C64 Sc11 106.5(4) . .
C44 C64 Sc11 69.2(4) . .
Sc12 C64 Sc11 25.7(5) . .
Sc8 C64 Sc11 34.8(2) . .
C64 C65 C66 121.2(7) . .
C64 C65 C46 109.1(6) . .
C66 C65 C46 120.6(9) . .
C64 C65 Sc12 62.1(5) . .
C66 C65 Sc12 93.5(5) . .
C46 C65 Sc12 83.3(5) . .
C64 C65 Sc8 70.3(3) . .
C66 C65 Sc8 105.4(4) . .
C46 C65 Sc8 63.0(3) . .
Sc12 C65 Sc8 20.4(4) . .
C64 C65 Sc2 102.6(4) . .
C66 C65 Sc2 61.1(4) . .
C46 C65 Sc2 79.9(4) . .
Sc12 C65 Sc2 42.2(4) . .
Sc8 C65 Sc2 45.69(15) . .
C78 C66 C65 115.6(7) . .
C78 C66 C67 118.7(9) . .
C65 C66 C67 117.2(8) . .
C78 C66 Sc2 90.1(5) . .
C65 C66 Sc2 86.8(3) . .
C67 C66 Sc2 64.5(4) . .
C78 C66 Sc12 82.7(5) . .
C65 C66 Sc12 55.9(4) . .
C67 C66 Sc12 102.8(5) . .
Sc2 C66 Sc12 40.5(3) . .
C66 C67 C48 123.3(8) . .
C66 C67 C68 119.6(8) . .
C48 C67 C68 105.8(6) . .
C66 C67 Sc2 78.8(4) . .
C48 C67 Sc2 78.1(4) . .
C68 C67 Sc2 79.5(5) . .
C66 C67 Sc7 100.9(4) . .
C48 C67 Sc7 60.8(4) . .
C68 C67 Sc7 72.9(4) . .
Sc2 C67 Sc7 22.77(15) . .
C50 C68 C69 121.4(8) . .
C50 C68 C67 108.7(7) . .
C69 C68 C67 121.3(5) . .
C50 C68 Sc2 85.2(3) . .
C69 C68 Sc2 90.8(4) . .
C67 C68 Sc2 63.5(3) . .
C50 C68 Sc7 60.9(3) . .
C69 C68 Sc7 102.3(4) . .
C67 C68 Sc7 75.8(3) . .
Sc2 C68 Sc7 24.35(14) . .
C79 C69 C70 119.1(6) . .
C79 C69 C68 116.9(5) . .
C70 C69 C68 116.8(6) . .
C79 C69 Sc10 81.1(3) . .
C70 C69 Sc10 62.8(3) . .
C68 C69 Sc10 100.7(3) . .
C79 C69 Sc2 81.7(3) . .
C70 C69 Sc2 104.3(3) . .
C68 C69 Sc2 58.1(2) . .
Sc10 C69 Sc2 49.26(14) . .
C69 C70 C52 121.0(7) . .
C69 C70 C71 118.9(7) . .
C52 C70 C71 108.1(6) . .
C69 C70 Sc10 83.2(3) . .
C52 C70 Sc10 86.7(3) . .
C71 C70 Sc10 64.9(4) . .
C54 C71 C70 107.4(6) . .
C54 C71 C72 120.9(5) . .
C70 C71 C72 122.2(6) . .
C54 C71 Sc10 83.3(3) . .
C70 C71 Sc10 77.0(3) . .
C72 C71 Sc10 78.9(3) . .
C80 C72 C73 116.1(6) . .
C80 C72 C71 117.8(6) . .
C73 C72 C71 118.5(5) . .
C80 C72 Sc10 86.0(4) . .
C73 C72 Sc10 93.6(3) . .
C71 C72 Sc10 63.4(3) . .
C72 C73 C56 120.7(6) . .
C72 C73 C74 120.5(6) . .
C56 C73 C74 109.1(5) . .
C72 C73 Sc10 55.7(3) . .
C56 C73 Sc10 85.3(3) . .
C74 C73 Sc10 101.9(3) . .
C75 C74 C73 123.1(6) . .
C75 C74 C58 120.8(6) . .
C73 C74 C58 106.4(6) . .
C76 C75 C74 114.7(6) . .
C76 C75 C61 119.1(8) . .
C74 C75 C61 118.9(7) . .
C75 C76 C80 124.2(7) . .
C75 C76 C77 118.7(6) . .
C80 C76 C77 107.5(6) . .
C63 C77 C78 122.9(8) . .
C63 C77 C76 119.9(7) . .
C78 C77 C76 107.1(8) . .
C63 C77 Sc12 57.7(4) . .
C78 C77 Sc12 82.7(5) . .
C76 C77 Sc12 103.3(4) . .
C66 C78 C77 121.6(7) . .
C66 C78 C79 121.3(8) . .
C77 C78 C79 109.1(8) . .
C66 C78 Sc2 59.2(4) . .
C77 C78 Sc2 103.0(3) . .
C79 C78 Sc2 83.3(4) . .
C69 C79 C78 122.1(8) . .
C69 C79 C80 121.8(7) . .
C78 C79 C80 107.5(9) . .
C69 C79 Sc10 68.1(3) . .
C78 C79 Sc10 105.4(3) . .
C80 C79 Sc10 71.2(4) . .
C72 C80 C76 121.0(6) . .
C72 C80 C79 119.9(9) . .
C76 C80 C79 108.8(9) . .
C72 C80 Sc10 61.8(4) . .
C76 C80 Sc10 103.0(4) . .
C79 C80 Sc10 77.0(4) . .
C2 C1 C5 101.9 . .
C2 C1 C82 107.6(3) . .
C5 C1 C82 115.1(3) . .
C2 C1 C9 115.0 . .
C5 C1 C9 115.1 . .
C82 C1 C9 102.4(3) . .
C12 C2 C3 118.9 . .
C12 C2 C1 125.9 . .
C3 C2 C1 111.5 . .
C12 C2 Sc1 77.56(10) . .
C3 C2 Sc1 61.89(9) . .
C1 C2 Sc1 112.30(9) . .
C12 C2 Sc15 53.4(3) . .
C3 C2 Sc15 89.1(3) . .
C1 C2 Sc15 111.9(3) . .
Sc1 C2 Sc15 28.5(3) . .
C15 C3 C2 125.7 . .
C15 C3 C4 119.7 . .
C2 C3 C4 106.4 . .
C15 C3 Sc1 66.24(10) . .
C2 C3 Sc1 83.72(10) . .
C4 C3 Sc1 94.87(11) . .
C15 C3 Sc5 85.72(10) . .
C2 C3 Sc5 95.22(10) . .
C4 C3 Sc5 59.28(10) . .
Sc1 C3 Sc5 35.62(10) . .
C18 C4 C5 126.1 . .
C18 C4 C3 117.9 . .
C5 C4 C3 104.7 . .
C18 C4 Sc5 69.38(12) . .
C5 C4 Sc5 86.74(11) . .
C3 C4 Sc5 81.84(13) . .
C18 C4 Sc1 88.85(8) . .
C5 C4 Sc1 93.93(8) . .
C3 C4 Sc1 51.05(8) . .
Sc5 C4 Sc1 30.82(10) . .
C6 C5 C4 119.5 . .
C6 C5 C1 124.7 . .
C4 C5 C1 111.2 . .
C6 C5 Sc5 84.60(11) . .
C4 C5 Sc5 58.94(9) . .
C1 C5 Sc5 104.81(10) . .
C6 C5 Sc14 55.3(3) . .
C4 C5 Sc14 83.8(3) . .
C1 C5 Sc14 113.7(3) . .
Sc5 C5 Sc14 30.1(3) . .
C5 C6 C20 117.2 . .
C5 C6 C7 119.4 . .
C20 C6 C7 116.0 . .
C5 C6 Sc14 94.7(4) . .
C20 C6 Sc14 63.3(4) . .
C7 C6 Sc14 84.6(4) . .
C5 C6 Sc9 106.99(12) . .
C20 C6 Sc9 77.11(15) . .
C7 C6 Sc9 60.14(14) . .
Sc14 C6 Sc9 24.5(4) . .
C5 C6 Sc5 65.56(10) . .
C20 C6 Sc5 73.83(10) . .
C7 C6 Sc5 105.04(8) . .
Sc14 C6 Sc5 30.1(4) . .
Sc9 C6 Sc5 50.30(13) . .
C8 C7 C6 121.8 . .
C8 C7 C23 109.9 . .
C6 C7 C23 120.7 . .
C8 C7 Sc9 93.22(17) . .
C6 C7 Sc9 86.80(16) . .
C23 C7 Sc9 62.27(14) . .
C8 C7 Sc14 104.9(3) . .
C6 C7 Sc14 61.6(3) . .
C23 C7 Sc14 79.7(3) . .
Sc9 C7 Sc14 25.2(3) . .
C25 C8 C7 109.2 . .
C25 C8 C9 124.7 . .
C7 C8 C9 123.7 . .
C25 C8 Sc9 78.93(13) . .
C7 C8 Sc9 56.11(13) . .
C9 C8 Sc9 116.85(11) . .
C10 C9 C8 104.1 . .
C10 C9 C81 113.9(3) . .
C8 C9 C81 112.4(3) . .
C10 C9 C1 111.7 . .
C8 C9 C1 113.2 . .
C81 C9 C1 101.7(3) . .
C11 C10 C27 111.6 . .
C11 C10 C9 125.7 . .
C27 C10 C9 119.9 . .
C11 C10 Sc4 86.57(11) . .
C27 C10 Sc4 57.54(10) . .
C9 C10 Sc4 106.41(11) . .
C10 C11 C29 112.4 . .
C10 C11 C12 121.3 . .
C29 C11 C12 119.0 . .
C10 C11 Sc15 102.9(3) . .
C29 C11 Sc15 74.7(3) . .
C12 C11 Sc15 67.5(3) . .
C10 C11 Sc4 62.95(9) . .
C29 C11 Sc4 72.07(10) . .
C12 C11 Sc4 108.19(8) . .
Sc15 C11 Sc4 46.4(3) . .
C2 C12 C13 116.7 . .
C2 C12 C11 117.9 . .
C13 C12 C11 116.0 . .
C2 C12 Sc15 96.8(3) . .
C13 C12 Sc15 67.1(3) . .
C11 C12 Sc15 75.8(3) . .
C2 C12 Sc1 70.70(10) . .
C13 C12 Sc1 67.55(9) . .
C11 C12 Sc1 102.38(8) . .
Sc15 C12 Sc1 30.8(3) . .
C14 C13 C12 120.2 . .
C14 C13 C31 108.3 . .
C12 C13 C31 122.7 . .
C14 C13 Sc15 92.0(3) . .
C12 C13 Sc15 74.8(3) . .
C31 C13 Sc15 75.0(3) . .
C14 C13 Sc1 62.95(9) . .
C12 C13 Sc1 79.37(10) . .
C31 C13 Sc1 98.98(10) . .
Sc15 C13 Sc1 32.9(3) . .
C15 C14 C13 123.7 . .
C15 C14 C33 118.7 . .
C13 C14 C33 107.8 . .
C15 C14 Sc1 67.53(11) . .
C13 C14 Sc1 81.69(11) . .
C33 C14 Sc1 91.83(11) . .
C15 C14 Sc15 96.1(3) . .
C13 C14 Sc15 55.0(3) . .
C33 C14 Sc15 87.1(3) . .
Sc1 C14 Sc15 30.4(3) . .
C14 C15 C3 114.6 . .
C14 C15 C16 118.6 . .
C3 C15 C16 120.2 . .
C14 C15 Sc1 75.59(12) . .
C3 C15 Sc1 76.42(12) . .
C16 C15 Sc1 91.72(11) . .
C14 C15 Sc5 106.91(9) . .
C3 C15 Sc5 64.55(9) . .
C16 C15 Sc5 75.33(9) . .
Sc1 C15 Sc5 31.38(10) . .
C35 C16 C17 109.7 . .
C35 C16 C15 122.3 . .
C17 C16 C15 117.6 . .
C35 C16 Sc1 94.05(9) . .
C17 C16 Sc1 93.29(10) . .
C15 C16 Sc1 53.90(9) . .
C35 C16 Sc5 103.30(9) . .
C17 C16 Sc5 61.73(9) . .
C15 C16 Sc5 74.34(10) . .
Sc1 C16 Sc5 31.56(8) . .
C18 C17 C16 125.6 . .
C18 C17 C37 119.0 . .
C16 C17 C37 105.5 . .
C18 C17 Sc5 59.79(10) . .
C16 C17 Sc5 87.70(11) . .
C37 C17 Sc5 95.72(11) . .
C19 C18 C4 113.8 . .
C19 C18 C17 120.9 . .
C4 C18 C17 118.6 . .
C19 C18 Sc5 85.16(13) . .
C4 C18 Sc5 73.41(12) . .
C17 C18 Sc5 85.22(12) . .
C19 C18 Sc14 58.0(3) . .
C4 C18 Sc14 81.4(3) . .
C17 C18 Sc14 104.9(3) . .
Sc5 C18 Sc14 28.0(3) . .
C18 C19 C20 124.3 . .
C18 C19 C39 121.2 . .
C20 C19 C39 104.6 . .
C18 C19 Sc14 93.6(3) . .
C20 C19 Sc14 58.6(3) . .
C39 C19 Sc14 85.1(4) . .
C18 C19 Sc5 60.88(10) . .
C20 C19 Sc5 85.89(10) . .
C39 C19 Sc5 96.35(11) . .
Sc14 C19 Sc5 33.4(3) . .
C18 C19 Sc3 104.89(9) . .
C20 C19 Sc3 70.62(12) . .
C39 C19 Sc3 60.26(12) . .
Sc14 C19 Sc3 24.9(4) . .
Sc5 C19 Sc3 46.36(11) . .
C21 C20 C6 123.2 . .
C21 C20 C19 110.2 . .
C6 C20 C19 118.4 . .
C21 C20 Sc14 78.9(4) . .
C6 C20 Sc14 78.6(4) . .
C19 C20 Sc14 84.1(4) . .
C21 C20 Sc3 60.28(11) . .
C6 C20 Sc3 102.72(11) . .
C19 C20 Sc3 77.62(11) . .
Sc14 C20 Sc3 24.8(4) . .
C21 C20 Sc9 68.13(13) . .
C6 C20 Sc9 71.79(14) . .
C19 C20 Sc9 105.74(12) . .
Sc14 C20 Sc9 22.0(4) . .
Sc3 C20 Sc9 34.63(15) . .
C21 C20 Sc5 104.88(9) . .
C6 C20 Sc5 76.05(10) . .
C19 C20 Sc5 61.75(9) . .
Sc14 C20 Sc5 29.7(4) . .
Sc3 C20 Sc5 44.70(11) . .
Sc9 C20 Sc5 49.97(12) . .
C21 C20 Sc13 56.3(3) . .
C6 C20 Sc13 90.9(4) . .
C19 C20 Sc13 94.9(4) . .
Sc14 C20 Sc13 22.7(5) . .
Sc3 C20 Sc13 17.8(4) . .
Sc9 C20 Sc13 19.2(4) . .
Sc5 C20 Sc13 51.3(3) . .
C20 C21 C22 120.2 . .
C20 C21 C40 110.0 . .
C22 C21 C40 119.6 . .
C20 C21 Sc14 63.5(4) . .
C22 C21 Sc14 84.9(4) . .
C40 C21 Sc14 89.5(4) . .
C20 C21 Sc3 87.25(16) . .
C22 C21 Sc3 86.00(13) . .
C40 C21 Sc3 64.29(14) . .
Sc14 C21 Sc3 29.2(4) . .
C20 C21 Sc13 93.2(4) . .
C22 C21 Sc13 65.5(5) . .
C40 C21 Sc13 81.2(5) . .
Sc14 C21 Sc13 29.8(6) . .
Sc3 C21 Sc13 21.3(5) . .
C20 C21 Sc9 80.71(14) . .
C22 C21 Sc9 59.31(13) . .
C40 C21 Sc9 101.54(14) . .
Sc14 C21 Sc9 25.6(4) . .
Sc3 C21 Sc9 37.98(16) . .
Sc13 C21 Sc9 21.2(5) . .
C20 C21 Sc11 98.8(3) . .
C22 C21 Sc11 83.1(2) . .
C40 C21 Sc11 57.1(2) . .
Sc14 C21 Sc11 40.7(5) . .
Sc3 C21 Sc11 12.0(2) . .
Sc13 C21 Sc11 24.2(6) . .
Sc9 C21 Sc11 44.6(3) . .
C23 C22 C53 115.4 . .
C23 C22 C21 118.4 . .
C53 C22 C21 118.3 . .
C23 C22 Sc13 89.8(5) . .
C53 C22 Sc13 74.5(5) . .
C21 C22 Sc13 77.9(5) . .
C23 C22 Sc9 65.74(17) . .
C53 C22 Sc9 89.52(16) . .
C21 C22 Sc9 86.80(17) . .
Sc13 C22 Sc9 24.4(5) . .
C23 C22 Sc14 80.4(3) . .
C53 C22 Sc14 101.6(3) . .
C21 C22 Sc14 61.8(3) . .
Sc13 C22 Sc14 27.2(6) . .
Sc9 C22 Sc14 25.0(3) . .
C23 C22 Sc3 102.33(12) . .
C53 C22 Sc3 80.34(15) . .
C21 C22 Sc3 61.15(11) . .
Sc13 C22 Sc3 17.5(5) . .
Sc9 C22 Sc3 37.42(18) . .
Sc14 C22 Sc3 25.6(3) . .
C22 C23 C24 120.0 . .
C22 C23 C7 121.4 . .
C24 C23 C7 110.2 . .
C22 C23 Sc9 75.64(19) . .
C24 C23 Sc9 86.58(19) . .
C7 C23 Sc9 79.36(17) . .
C22 C23 Sc13 57.0(4) . .
C24 C23 Sc13 93.4(4) . .
C7 C23 Sc13 93.6(4) . .
Sc9 C23 Sc13 19.0(4) . .
C22 C23 Sc14 68.9(3) . .
C24 C23 Sc14 107.6(3) . .
C7 C23 Sc14 68.8(3) . .
Sc9 C23 Sc14 21.4(3) . .
Sc13 C23 Sc14 25.7(5) . .
C55 C24 C23 122.7 . .
C55 C24 C25 123.0 . .
C23 C24 C25 102.7 . .
C55 C24 Sc9 89.97(14) . .
C23 C24 Sc9 57.59(14) . .
C25 C24 Sc9 86.98(16) . .
C26 C25 C8 123.7 . .
C26 C25 C24 118.4 . .
C8 C25 C24 107.9 . .
C26 C25 Sc4 57.24(9) . .
C8 C25 Sc4 87.11(10) . .
C24 C25 Sc4 98.63(10) . .
C26 C25 Sc9 105.59(11) . .
C8 C25 Sc9 72.15(12) . .
C24 C25 Sc9 59.04(12) . .
Sc4 C25 Sc9 51.58(12) . .
C25 C26 C27 114.1 . .
C25 C26 C57 116.5 . .
C27 C26 C57 119.0 . .
C25 C26 Sc4 93.12(12) . .
C27 C26 Sc4 64.35(12) . .
C57 C26 Sc4 81.01(12) . .
C26 C27 C10 127.4 . .
C26 C27 C28 117.4 . .
C10 C27 C28 106.4 . .
C26 C27 Sc4 79.41(13) . .
C10 C27 Sc4 87.24(13) . .
C28 C27 Sc4 73.17(13) . .
C59 C28 C29 119.7 . .
C59 C28 C27 125.7 . .
C29 C28 C27 104.3 . .
C59 C28 Sc4 85.36(12) . .
C29 C28 Sc4 89.14(12) . .
C27 C28 Sc4 63.99(12) . .
C59 C28 Sc6 68.82(11) . .
C29 C28 Sc6 66.04(10) . .
C27 C28 Sc6 106.60(9) . .
Sc4 C28 Sc6 44.46(11) . .
C30 C29 C11 124.0 . .
C30 C29 C28 121.7 . .
C11 C29 C28 105.2 . .
C30 C29 Sc15 72.2(3) . .
C11 C29 Sc15 70.0(3) . .
C28 C29 Sc15 101.4(3) . .
C30 C29 Sc6 60.54(10) . .
C11 C29 Sc6 103.35(10) . .
C28 C29 Sc6 80.72(11) . .
Sc15 C29 Sc6 35.7(3) . .
C30 C29 Sc4 104.38(9) . .
C11 C29 Sc4 77.23(10) . .
C28 C29 Sc4 55.36(9) . .
Sc15 C29 Sc4 46.9(3) . .
Sc6 C29 Sc4 43.90(10) . .
C31 C30 C29 116.8 . .
C31 C30 C41 119.4 . .
C29 C30 C41 116.1 . .
C31 C30 Sc6 91.24(12) . .
C29 C30 Sc6 86.64(12) . .
C41 C30 Sc6 64.56(12) . .
C31 C30 Sc15 66.9(3) . .
C29 C30 Sc15 73.5(3) . .
C41 C30 Sc15 102.9(3) . .
Sc6 C30 Sc15 38.7(3) . .
C30 C31 C13 121.5 . .
C30 C31 C32 118.6 . .
C13 C31 C32 109.2 . .
C30 C31 Sc15 78.5(3) . .
C13 C31 Sc15 66.7(3) . .
C32 C31 Sc15 93.2(3) . .
C30 C31 Sc6 57.74(10) . .
C13 C31 Sc6 101.88(10) . .
C32 C31 Sc6 81.09(11) . .
Sc15 C31 Sc6 35.2(3) . .
C43 C32 C33 120.6 . .
C43 C32 C31 122.1 . .
C33 C32 C31 108.5 . .
C43 C32 Sc10 66.33(13) . .
C33 C32 Sc10 72.50(14) . .
C31 C32 Sc10 105.27(11) . .
C43 C32 Sc15 100.7(3) . .
C33 C32 Sc15 84.1(3) . .
C31 C32 Sc15 54.3(3) . .
Sc10 C32 Sc15 51.6(3) . .
C43 C32 Sc6 69.99(10) . .
C33 C32 Sc6 106.85(9) . .
C31 C32 Sc6 67.98(10) . .
Sc10 C32 Sc6 44.58(13) . .
Sc15 C32 Sc6 31.9(3) . .
C34 C33 C32 124.3 . .
C34 C33 C14 121.3 . .
C32 C33 C14 106.2 . .
C34 C33 Sc10 66.52(12) . .
C32 C33 Sc10 76.18(14) . .
C14 C33 Sc10 103.31(11) . .
C34 C33 Sc1 92.62(9) . .
C32 C33 Sc1 93.83(8) . .
C14 C33 Sc1 53.12(8) . .
Sc10 C33 Sc1 50.28(11) . .
C33 C34 C45 115.9 . .
C33 C34 C35 118.4 . .
C45 C34 C35 117.7 . .
C33 C34 Sc10 82.82(13) . .
C45 C34 Sc10 63.30(13) . .
C35 C34 Sc10 95.58(14) . .
C36 C35 C16 110.0 . .
C36 C35 C34 120.6 . .
C16 C35 C34 120.6 . .
C35 C36 C37 109.9 . .
C35 C36 C47 123.0 . .
C37 C36 C47 117.9 . .
C38 C37 C36 125.9 . .
C38 C37 C17 120.3 . .
C36 C37 C17 104.8 . .
C49 C38 C39 113.2 . .
C49 C38 C37 116.1 . .
C39 C38 C37 122.2 . .
C49 C38 Sc3 80.46(14) . .
C39 C38 Sc3 57.33(11) . .
C37 C38 Sc3 103.51(10) . .
C38 C39 C40 128.2 . .
C38 C39 C19 116.4 . .
C40 C39 C19 106.1 . .
C38 C39 Sc3 93.42(14) . .
C40 C39 Sc3 61.45(11) . .
C19 C39 Sc3 84.69(16) . .
C38 C39 Sc11 83.3(3) . .
C40 C39 Sc11 60.9(2) . .
C19 C39 Sc11 99.4(3) . .
Sc3 C39 Sc11 15.3(2) . .
C38 C39 Sc14 104.6(3) . .
C40 C39 Sc14 71.4(3) . .
C19 C39 Sc14 60.4(3) . .
Sc3 C39 Sc14 24.3(3) . .
Sc11 C39 Sc14 39.4(5) . .
C51 C40 C21 121.4 . .
C51 C40 C39 118.3 . .
C21 C40 C39 109.2 . .
C51 C40 Sc3 77.48(19) . .
C21 C40 Sc3 77.59(18) . .
C39 C40 Sc3 81.44(14) . .
C51 C40 Sc11 60.1(4) . .
C21 C40 Sc11 92.1(3) . .
C39 C40 Sc11 86.7(3) . .
Sc3 C40 Sc11 18.1(3) . .
C51 C40 Sc13 76.2(4) . .
C21 C40 Sc13 64.6(4) . .
C39 C40 Sc13 98.0(4) . .
Sc3 C40 Sc13 18.3(4) . .
Sc11 C40 Sc13 27.6(5) . .
C51 C40 Sc14 100.1(3) . .
C21 C40 Sc14 57.9(3) . .
C39 C40 Sc14 77.8(3) . .
Sc3 C40 Sc14 24.1(3) . .
Sc11 C40 Sc14 42.2(5) . .
Sc13 C40 Sc14 26.0(5) . .
C42 C41 C60 109.7 . .
C42 C41 C30 121.3 . .
C60 C41 C30 117.1 . .
C42 C41 Sc6 81.19(14) . .
C60 C41 Sc6 77.27(14) . .
C30 C41 Sc6 76.84(14) . .
C62 C42 C41 110.1 . .
C62 C42 C43 119.6 . .
C41 C42 C43 119.7 . .
C62 C42 Sc6 86.54(13) . .
C41 C42 Sc6 62.26(11) . .
C43 C42 Sc6 88.17(12) . .
C32 C43 C44 115.0 . .
C32 C43 C42 118.7 . .
C44 C43 C42 119.3 . .
C32 C43 Sc10 82.07(14) . .
C44 C43 Sc10 61.93(12) . .
C42 C43 Sc10 99.50(14) . .
C32 C43 Sc6 81.33(11) . .
C44 C43 Sc6 104.47(10) . .
C42 C43 Sc6 59.79(10) . .
Sc10 C43 Sc6 47.55(13) . .
C45 C44 C43 120.7 . .
C45 C44 C64 110.7 . .
C43 C44 C64 118.8 . .
C45 C44 Sc10 70.60(16) . .
C43 C44 Sc10 82.98(15) . .
C64 C44 Sc10 84.98(15) . .
C34 C45 C44 123.3 . .
C34 C45 C46 120.7 . .
C44 C45 C46 105.2 . .
C34 C45 Sc10 82.51(16) . .
C44 C45 Sc10 71.42(16) . .
C46 C45 Sc10 82.83(15) . .
C47 C46 C65 122.6 . .
C47 C46 C45 121.1 . .
C65 C46 C45 107.5 . .
C47 C46 Sc10 97.68(13) . .
C65 C46 Sc10 82.00(14) . .
C45 C46 Sc10 58.88(12) . .
C46 C47 C48 117.1 . .
C46 C47 C36 116.7 . .
C48 C47 C36 118.7 . .
C47 C48 C67 124.9 . .
C47 C48 C49 119.6 . .
C67 C48 C49 105.4 . .
C38 C49 C50 122.2 . .
C38 C49 C48 121.7 . .
C50 C49 C48 106.4 . .
C38 C49 Sc11 86.2(4) . .
C50 C49 Sc11 56.5(3) . .
C48 C49 Sc11 96.7(3) . .
C51 C50 C68 121.7 . .
C51 C50 C49 122.5 . .
C68 C50 C49 106.9 . .
C51 C50 Sc11 65.6(3) . .
C68 C50 Sc11 88.0(4) . .
C49 C50 Sc11 89.1(3) . .
C51 C50 Sc12 81.7(4) . .
C68 C50 Sc12 59.7(3) . .
C49 C50 Sc12 99.9(3) . .
Sc11 C50 Sc12 28.4(5) . .
C51 C50 Sc3 58.56(10) . .
C68 C50 Sc3 101.90(12) . .
C49 C50 Sc3 84.44(11) . .
Sc11 C50 Sc3 13.9(4) . .
Sc12 C50 Sc3 42.4(3) . .
C50 C51 C40 115.3 . .
C50 C51 C52 118.3 . .
C40 C51 C52 118.2 . .
C50 C51 Sc11 75.9(4) . .
C40 C51 Sc11 83.5(5) . .
C52 C51 Sc11 81.9(3) . .
C50 C51 Sc3 89.42(15) . .
C40 C51 Sc3 65.13(16) . .
C52 C51 Sc3 86.85(13) . .
Sc11 C51 Sc3 19.1(4) . .
C50 C51 Sc13 102.3(4) . .
C40 C51 Sc13 71.9(4) . .
C52 C51 Sc13 68.9(4) . .
Sc11 C51 Sc13 26.4(6) . .
Sc3 C51 Sc13 18.6(4) . .
C50 C51 Sc12 68.2(3) . .
C40 C51 Sc12 107.9(3) . .
C52 C51 Sc12 68.2(3) . .
Sc11 C51 Sc12 24.6(6) . .
Sc3 C51 Sc12 42.8(3) . .
Sc13 C51 Sc12 41.8(5) . .
C51 C52 C53 120.5 . .
C51 C52 C70 121.5 . .
C53 C52 C70 108.9 . .
C51 C52 Sc11 61.3(3) . .
C53 C52 Sc11 92.3(4) . .
C70 C52 Sc11 89.0(4) . .
C51 C52 Sc8 98.92(13) . .
C53 C52 Sc8 79.57(13) . .
C70 C52 Sc8 59.99(12) . .
Sc11 C52 Sc8 38.6(3) . .
C51 C52 Sc13 78.8(5) . .
C53 C52 Sc13 63.9(5) . .
C70 C52 Sc13 98.2(4) . .
Sc11 C52 Sc13 28.3(6) . .
Sc8 C52 Sc13 38.2(4) . .
C51 C52 Sc3 60.39(11) . .
C53 C52 Sc3 80.18(13) . .
C70 C52 Sc3 103.04(12) . .
Sc11 C52 Sc3 16.2(3) . .
Sc8 C52 Sc3 46.66(14) . .
Sc13 C52 Sc3 19.0(5) . .
C51 C52 Sc12 81.7(3) . .
C53 C52 Sc12 98.9(4) . .
C70 C52 Sc12 60.6(3) . .
Sc11 C52 Sc12 28.5(5) . .
Sc8 C52 Sc12 21.2(3) . .
Sc13 C52 Sc12 44.5(5) . .
Sc3 C52 Sc12 42.8(3) . .
C54 C53 C22 120.5 . .
C54 C53 C52 108.7 . .
C22 C53 C52 121.8 . .
C54 C53 Sc13 92.6(5) . .
C22 C53 Sc13 68.0(4) . .
C52 C53 Sc13 81.4(5) . .
C54 C53 Sc9 84.90(15) . .
C22 C53 Sc9 57.41(13) . .
C52 C53 Sc9 101.66(14) . .
Sc13 C53 Sc9 20.3(5) . .
C54 C53 Sc8 65.75(13) . .
C22 C53 Sc8 104.88(11) . .
C52 C53 Sc8 68.10(13) . .
Sc13 C53 Sc8 37.9(4) . .
Sc9 C53 Sc8 48.48(14) . .
C54 C53 Sc3 105.79(10) . .
C22 C53 Sc3 69.15(15) . .
C52 C53 Sc3 69.24(14) . .
Sc13 C53 Sc3 15.8(5) . .
Sc9 C53 Sc3 34.42(16) . .
Sc8 C53 Sc3 44.02(14) . .
C54 C53 Sc11 99.7(3) . .
C22 C53 Sc11 84.6(4) . .
C52 C53 Sc11 57.0(3) . .
Sc13 C53 Sc11 24.4(6) . .
Sc9 C53 Sc11 44.7(3) . .
Sc8 C53 Sc11 34.1(3) . .
Sc3 C53 Sc11 15.6(3) . .
C55 C54 C53 124.0 . .
C55 C54 C71 121.1 . .
C53 C54 C71 106.9 . .
C55 C54 Sc8 97.87(14) . .
C53 C54 Sc8 82.54(14) . .
C71 C54 Sc8 59.10(13) . .
C55 C54 Sc13 92.2(4) . .
C53 C54 Sc13 56.5(4) . .
C71 C54 Sc13 92.9(4) . .
Sc8 C54 Sc13 36.5(4) . .
C55 C54 Sc9 73.88(14) . .
C53 C54 Sc9 65.96(14) . .
C71 C54 Sc9 106.45(11) . .
Sc8 C54 Sc9 47.36(14) . .
Sc13 C54 Sc9 19.0(4) . .
C24 C55 C54 117.0 . .
C24 C55 C56 117.5 . .
C54 C55 C56 117.6 . .
C24 C55 Sc9 61.18(12) . .
C54 C55 Sc9 78.30(14) . .
C56 C55 Sc9 103.49(12) . .
C73 C56 C57 110.4 . .
C73 C56 C55 122.0 . .
C57 C56 C55 119.9 . .
C56 C57 C58 109.1 . .
C56 C57 C26 124.5 . .
C58 C57 C26 116.7 . .
C56 C57 Sc4 102.48(10) . .
C58 C57 Sc4 76.29(11) . .
C26 C57 Sc4 62.31(10) . .
C59 C58 C57 125.7 . .
C59 C58 C74 121.7 . .
C57 C58 C74 103.0 . .
C59 C58 Sc4 69.51(11) . .
C57 C58 Sc4 70.57(10) . .
C74 C58 Sc4 104.83(10) . .
C59 C58 Sc7 74.91(13) . .
C57 C58 Sc7 105.15(11) . .
C74 C58 Sc7 61.86(12) . .
Sc4 C58 Sc7 50.49(11) . .
C28 C59 C60 116.8 . .
C28 C59 C58 115.1 . .
C60 C59 C58 122.2 . .
C28 C59 Sc4 62.44(10) . .
C60 C59 Sc4 104.60(10) . .
C58 C59 Sc4 78.60(11) . .
C28 C59 Sc6 83.17(11) . .
C60 C59 Sc6 59.39(10) . .
C58 C59 Sc6 104.78(10) . .
Sc4 C59 Sc6 45.31(11) . .
C28 C59 Sc7 109.03(11) . .
C60 C59 Sc7 64.30(11) . .
C58 C59 Sc7 76.48(12) . .
Sc4 C59 Sc7 51.64(12) . .
Sc6 C59 Sc7 32.25(13) . .
C59 C60 C41 128.1 . .
C59 C60 C61 117.2 . .
C41 C60 C61 104.8 . .
C59 C60 Sc6 89.00(12) . .
C41 C60 Sc6 64.65(12) . .
C61 C60 Sc6 85.35(13) . .
C59 C60 Sc7 86.46(13) . .
C41 C60 Sc7 94.06(13) . .
C61 C60 Sc7 55.50(12) . .
Sc6 C60 Sc7 36.37(14) . .
C75 C61 C62 126.6 . .
C75 C61 C60 119.0 . .
C62 C61 C60 105.1 . .
C75 C61 Sc7 70.47(16) . .
C62 C61 Sc7 84.58(15) . .
C60 C61 Sc7 86.38(16) . .
C75 C61 Sc6 102.97(10) . .
C62 C61 Sc6 74.76(10) . .
C60 C61 Sc6 58.37(10) . .
Sc7 C61 Sc6 35.05(16) . .
C75 C61 Sc2 67.19(12) . .
C62 C61 Sc2 73.21(12) . .
C60 C61 Sc2 105.75(9) . .
Sc7 C61 Sc2 20.56(14) . .
Sc6 C61 Sc2 49.64(11) . .
C42 C62 C61 110.3 . .
C42 C62 C63 122.2 . .
C61 C62 C63 118.0 . .
C42 C62 Sc7 96.08(14) . .
C61 C62 Sc7 59.71(13) . .
C63 C62 Sc7 83.05(14) . .
C42 C62 Sc6 61.61(10) . .
C61 C62 Sc6 74.21(11) . .
C63 C62 Sc6 102.74(10) . .
Sc7 C62 Sc6 34.52(14) . .
C42 C62 Sc2 106.11(10) . .
C61 C62 Sc2 77.00(12) . .
C63 C62 Sc2 59.48(11) . .
Sc7 C62 Sc2 23.67(13) . .
Sc6 C62 Sc2 50.10(11) . .
C64 C63 C77 118.1 . .
C64 C63 C62 117.9 . .
C77 C63 C62 116.9 . .
C64 C63 Sc2 93.15(13) . .
C77 C63 Sc2 61.38(13) . .
C62 C63 Sc2 89.12(13) . .
C64 C63 Sc7 105.94(11) . .
C77 C63 Sc7 74.13(13) . .
C62 C63 Sc7 64.76(13) . .
Sc2 C63 Sc7 24.46(13) . .
C63 C64 C65 121.4 . .
C63 C64 C44 121.9 . .
C65 C64 C44 107.9 . .
C63 C64 Sc10 98.25(13) . .
C65 C64 Sc10 81.46(13) . .
C44 C64 Sc10 59.00(12) . .
C63 C64 Sc2 57.46(10) . .
C65 C64 Sc2 82.85(11) . .
C44 C64 Sc2 104.78(10) . .
Sc10 C64 Sc2 49.38(13) . .
C66 C65 C64 121.0 . .
C66 C65 C46 121.3 . .
C64 C65 C46 108.6 . .
C66 C65 Sc10 105.74(10) . .
C64 C65 Sc10 66.86(13) . .
C46 C65 Sc10 66.02(13) . .
C78 C66 C65 116.9 . .
C78 C66 C67 118.5 . .
C65 C66 C67 115.8 . .
C78 C66 Sc2 55.39(10) . .
C65 C66 Sc2 83.78(12) . .
C67 C66 Sc2 102.70(10) . .
C66 C67 C68 120.2 . .
C66 C67 C48 118.1 . .
C68 C67 C48 110.5 . .
C66 C67 Sc12 84.4(3) . .
C68 C67 Sc12 55.2(3) . .
C48 C67 Sc12 98.4(3) . .
C67 C68 C69 121.7 . .
C67 C68 C50 110.7 . .
C69 C68 C50 119.6 . .
C67 C68 Sc12 93.7(4) . .
C69 C68 Sc12 63.1(4) . .
C50 C68 Sc12 86.9(4) . .
C67 C68 Sc11 100.3(2) . .
C69 C68 Sc11 83.6(3) . .
C50 C68 Sc11 58.2(3) . .
Sc12 C68 Sc11 28.9(4) . .
C79 C69 C68 117.3 . .
C79 C69 C70 115.1 . .
C68 C69 C70 119.5 . .
C79 C69 Sc12 83.1(4) . .
C68 C69 Sc12 78.8(4) . .
C70 C69 Sc12 79.6(5) . .
C79 C69 Sc8 82.57(13) . .
C68 C69 Sc8 98.67(13) . .
C70 C69 Sc8 60.70(12) . .
Sc12 C69 Sc8 22.2(4) . .
C79 C69 Sc11 106.9(2) . .
C68 C69 Sc11 66.2(2) . .
C70 C69 Sc11 71.6(2) . .
Sc12 C69 Sc11 23.9(4) . .
Sc8 C69 Sc11 34.3(2) . .
C71 C70 C69 120.4 . .
C71 C70 C52 109.5 . .
C69 C70 C52 119.4 . .
C71 C70 Sc8 68.78(16) . .
C69 C70 Sc8 83.72(15) . .
C52 C70 Sc8 84.37(15) . .
C71 C70 Sc12 90.9(4) . .
C69 C70 Sc12 62.4(4) . .
C52 C70 Sc12 86.1(4) . .
Sc8 C70 Sc12 24.4(4) . .
C71 C70 Sc11 101.5(2) . .
C69 C70 Sc11 78.5(3) . .
C52 C70 Sc11 59.0(3) . .
Sc8 C70 Sc11 35.7(2) . .
Sc12 C70 Sc11 27.1(5) . .
C72 C71 C70 125.1 . .
C72 C71 C54 118.8 . .
C70 C71 C54 106.0 . .
C72 C71 Sc8 83.12(16) . .
C70 C71 Sc8 73.47(17) . .
C54 C71 Sc8 81.28(15) . .
C72 C71 Sc12 86.3(3) . .
C70 C71 Sc12 58.4(3) . .
C54 C71 Sc12 95.1(3) . .
Sc8 C71 Sc12 17.9(3) . .
C71 C72 C80 116.2 . .
C71 C72 C73 119.4 . .
C80 C72 C73 117.3 . .
C71 C72 Sc8 62.47(13) . .
C80 C72 Sc8 85.66(14) . .
C73 C72 Sc8 95.62(14) . .
C56 C73 C74 111.7 . .
C56 C73 C72 121.0 . .
C74 C73 C72 117.4 . .
C73 C74 C75 128.1 . .
C73 C74 C58 105.8 . .
C75 C74 C58 116.4 . .
C73 C74 Sc7 100.10(13) . .
C75 C74 Sc7 56.60(12) . .
C58 C74 Sc7 86.08(13) . .
C76 C75 C61 114.9 . .
C76 C75 C74 114.8 . .
C61 C75 C74 123.3 . .
C76 C75 Sc7 83.82(16) . .
C61 C75 Sc7 70.99(16) . .
C74 C75 Sc7 89.06(15) . .
C76 C75 Sc2 59.36(11) . .
C61 C75 Sc2 83.24(13) . .
C74 C75 Sc2 99.95(12) . .
Sc7 C75 Sc2 24.48(15) . .
C75 C76 C77 122.9 . .
C75 C76 C80 121.6 . .
C77 C76 C80 105.7 . .
C75 C76 Sc2 89.82(13) . .
C77 C76 Sc2 64.78(14) . .
C80 C76 Sc2 83.02(14) . .
C75 C76 Sc7 62.16(14) . .
C77 C76 Sc7 83.42(14) . .
C80 C76 Sc7 97.14(14) . .
Sc2 C76 Sc7 27.67(14) . .
C63 C77 C78 122.0 . .
C63 C77 C76 120.3 . .
C78 C77 C76 107.0 . .
C63 C77 Sc2 82.83(16) . .
C78 C77 Sc2 78.89(14) . .
C76 C77 Sc2 74.74(16) . .
C63 C77 Sc7 75.46(13) . .
C78 C77 Sc7 101.58(12) . .
C76 C77 Sc7 62.31(12) . .
Sc2 C77 Sc7 23.40(14) . .
C66 C78 C77 120.4 . .
C66 C78 C79 120.7 . .
C77 C78 C79 111.2 . .
C66 C78 Sc2 94.13(13) . .
C77 C78 Sc2 63.51(12) . .
C79 C78 Sc2 83.70(14) . .
C66 C78 Sc12 83.2(3) . .
C77 C78 Sc12 102.8(3) . .
C79 C78 Sc12 57.6(3) . .
Sc2 C78 Sc12 40.8(3) . .
C69 C79 C80 119.4 . .
C69 C79 C78 121.4 . .
C80 C79 C78 110.5 . .
C69 C79 Sc12 60.3(4) . .
C80 C79 Sc12 91.1(4) . .
C78 C79 Sc12 91.5(4) . .
C69 C79 Sc2 103.31(10) . .
C80 C79 Sc2 73.82(12) . .
C78 C79 Sc2 62.61(12) . .
Sc12 C79 Sc2 43.4(4) . .
C69 C79 Sc8 65.68(12) . .
C80 C79 Sc8 72.34(13) . .
C78 C79 Sc8 105.71(11) . .
Sc12 C79 Sc8 20.6(4) . .
Sc2 C79 Sc8 46.70(13) . .
C72 C80 C79 123.4 . .
C72 C80 C76 120.4 . .
C79 C80 C76 105.6 . .
C72 C80 Sc2 101.40(11) . .
C79 C80 Sc2 73.97(12) . .
C76 C80 Sc2 59.67(11) . .
C72 C80 Sc8 63.21(12) . .
C79 C80 Sc8 76.40(13) . .
C76 C80 Sc8 103.22(11) . .
Sc2 C80 Sc8 47.26(13) . .
C72 C80 Sc12 82.2(3) . .
C79 C80 Sc12 58.0(3) . .
C76 C80 Sc12 99.5(3) . .
Sc2 C80 Sc12 39.8(3) . .
Sc8 C80 Sc12 20.0(3) . .
N2 C81 C9 102.8(3) . .
N2 C81 C1 102.9(3) . .
C9 C81 C1 0.3(4) . .
N2 C81 H81A 111.2 . .
C9 C81 H81A 111.4 . .
C1 C81 H81A 111.2 . .
N2 C81 H81B 111.2 . .
C9 C81 H81B 111.0 . .
C1 C81 H81B 111.2 . .
H81A C81 H81B 109.1 . .
N2 C82 C1 100.4(3) . .
N2 C82 C9 103.2(4) . .
C1 C82 C9 5.0(5) . .
N2 C82 H82A 111.1 . .
C1 C82 H82A 108.8 . .
C9 C82 H82A 111.1 . .
N2 C82 H82B 111.1 . .
C1 C82 H82B 116.1 . .
C9 C82 H82B 111.1 . .
H82A C82 H82B 109.1 . .
N2 C83 C96 109.7(3) . .
N2 C83 C84 108.2(3) . .
C96 C83 C84 103.7(3) . .
N2 C83 C90 107.9(3) . .
C96 C83 C90 113.1(3) . .
C84 C83 C90 114.1(3) . .
C85 C84 C89 118.0(3) . .
C85 C84 C83 120.5(3) . .
C89 C84 C83 121.1(3) . .
C86 C85 C84 120.8(4) . .
C86 C85 H85A 119.6 . .
C84 C85 H85A 119.6 . .
C87 C86 C85 120.5(4) . .
C87 C86 H86A 119.8 . .
C85 C86 H86A 119.8 . .
C86 C87 C88 119.6(4) . .
C86 C87 H87A 120.2 . .
C88 C87 H87A 120.2 . .
C87 C88 C89 120.3(4) . .
C87 C88 H88A 119.9 . .
C89 C88 H88A 119.9 . .
C88 C89 C84 120.8(4) . .
C88 C89 H89A 119.6 . .
C84 C89 H89A 119.6 . .
C91 C90 C95 117.8(4) . .
C91 C90 C83 120.6(3) . .
C95 C90 C83 121.0(3) . .
C92 C91 C90 121.2(4) . .
C92 C91 H91A 119.4 . .
C90 C91 H91A 119.4 . .
C93 C92 C91 119.9(4) . .
C93 C92 H92A 120.1 . .
C91 C92 H92A 120.1 . .
C94 C93 C92 119.7(4) . .
C94 C93 H93A 120.2 . .
C92 C93 H93A 120.2 . .
C95 C94 C93 120.6(4) . .
C95 C94 H94A 119.7 . .
C93 C94 H94A 119.7 . .
C94 C95 C90 120.8(4) . .
C94 C95 H95A 119.6 . .
C90 C95 H95A 119.6 . .
C97 C96 C101 118.2(4) . .
C97 C96 C83 122.1(3) . .
C101 C96 C83 119.2(3) . .
C96 C97 C98 120.6(4) . .
C96 C97 H97A 119.7 . .
C98 C97 H97A 119.7 . .
C99 C98 C97 120.5(5) . .
C99 C98 H98A 119.8 . .
C97 C98 H98A 119.8 . .
C98 C99 C100 119.5(4) . .
C98 C99 H99A 120.3 . .
C100 C99 H99A 120.3 . .
C101 C100 C99 120.3(4) . .
C101 C100 H10A 119.9 . .
C99 C100 H10A 119.9 . .
C100 C101 C96 120.9(4) . .
C100 C101 H10B 119.6 . .
C96 C101 H10B 119.6 . .
C103 C102 C104 121.4(5) . 2_674
C103 C102 H10C 119.3 . .
C104 C102 H10C 119.3 2_674 .
C102 C103 C104 122.1(5) . .
C102 C103 H10D 119.0 . .
C104 C103 H10D 119.0 . .
C103 C104 C102 116.5(4) . 2_674
C103 C104 H10E 121.7 . .
C102 C104 H10E 121.7 2_674 .
C106 S1 C105 33.0(3) . .
S1 C105 S2 174.3(6) . .
S1 C106 S2A 171.3(6) . .
S4 C107 S3 172.6(10) . .
C111 C110 C115 120.0 . .
C111 C110 H110 120.0 . .
C115 C110 H110 120.0 . .
C110 C111 C112 120.0 . .
C110 C111 H111 120.0 . .
C112 C111 H111 120.0 . .
C113 C112 C111 120.0 . .
C113 C112 H112 120.0 . .
C111 C112 H112 120.0 . .
C114 C113 C112 120.0 . .
C114 C113 H113 120.0 . .
C112 C113 H113 120.0 . .
C113 C114 C115 120.0 . .
C113 C114 H114 120.0 . .
C115 C114 H114 120.0 . .
C114 C115 C110 120.0 . .
C114 C115 H115 120.0 . .
C110 C115 H115 120.0 . .
C108 S5 S5 0.0(2) . 2_765
S5 C108 S5 180.0(5) . 2_765
C109 C109 S6 172.8(4) 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 N1 2.038(4) .
Sc1 C15 2.082(4) .
Sc1 C25 2.141(6) .
Sc1 C24 2.176(6) .
Sc1 C14 2.182(4) .
Sc1 C3 2.211(4) .
Sc1 C26 2.385(6) .
Sc1 C55 2.413(6) .
Sc1 C13 2.424(4) .
Sc2 N1 2.019(4) .
Sc2 C77 2.096(4) .
Sc2 C67 2.165(7) .
Sc2 C76 2.235(5) .
Sc2 C78 2.298(5) .
Sc2 C48 2.341(8) .
Sc2 C66 2.353(7) .
Sc3 N1 2.035(4) .
Sc3 C40 2.123(4) .
Sc3 C41 2.138(7) .
Sc3 C30 2.246(7) .
Sc3 C51 2.284(5) .
Sc4 N1 2.027(4) .
Sc4 C27 2.079(4) .
Sc4 C18 2.108(6) .
Sc4 C4 2.140(6) .
Sc4 C28 2.215(4) .
Sc4 C26 2.267(4) .
Sc4 C19 2.373(6) .
Sc4 C5 2.435(5) .
Sc5 N1 2.001(4) .
Sc5 C27 2.118(6) .
Sc5 C18 2.131(4) .
Sc5 C4 2.182(4) .
Sc5 C28 2.209(6) .
Sc5 C26 2.343(6) .
Sc5 C19 2.430(4) .
Sc6 N1 2.015(4) .
Sc6 C41 2.108(4) .
Sc6 C40 2.134(6) .
Sc6 C21 2.263(6) .
Sc6 C30 2.273(5) .
Sc6 C60 2.275(5) .
Sc6 C51 2.317(6) .
Sc7 N1 2.012(5) .
Sc7 C75 2.104(5) .
Sc7 C61 2.110(5) .
Sc7 C49 2.138(7) .
Sc7 C38 2.310(7) .
Sc7 C50 2.346(7) .
Sc7 C76 2.365(6) .
Sc7 C48 2.378(8) .
Sc7 C62 2.433(6) .
Sc8 N1 2.066(5) .
Sc8 C71 2.094(5) .
Sc8 C45 2.109(7) .
Sc8 C70 2.154(5) .
Sc8 C44 2.204(8) .
Sc8 C34 2.333(7) .
Sc9 N1 2.018(5) .
Sc9 C23 2.068(5) .
Sc9 C13 2.078(7) .
Sc9 C22 2.198(6) .
Sc9 C31 2.275(7) .
Sc9 C7 2.296(6) .
Sc10 N1 2.030(5) .
Sc10 C71 2.109(6) .
Sc10 C45 2.149(5) .
Sc10 C44 2.160(5) .
Sc10 C70 2.270(7) .
Sc10 C72 2.315(7) .
Sc10 C34 2.385(5) .
Sc10 C54 2.404(6) .
Sc11 N1 2.057(10) .
Sc11 C51 2.076(10) .
Sc11 C42 2.113(12) .
Sc11 C50 2.211(12) .
Sc11 C62 2.265(13) .
Sc11 C43 2.265(12) .
Sc12 N1 2.047(15) .
Sc12 C69 2.066(15) .
Sc12 C64 2.084(16) .
Sc12 C44 2.255(15) .
Sc12 C68 2.271(16) .
Sc12 C70 2.294(15) .
Sc12 C65 2.328(16) .
Sc13 N1 1.980(15) .
Sc13 C22 2.171(16) .
Sc13 C31 2.200(16) .
Sc13 C32 2.203(16) .
Sc13 C53 2.255(16) .
Sc13 C21 2.333(16) .
Sc14 N1 2.001(14) .
Sc14 C29 2.076(15) .
Sc14 C20 2.084(14) .
Sc14 C30 2.223(15) .
Sc14 C11 2.276(15) .
Sc14 C21 2.286(14) .
Sc14 C6 2.286(15) .
Sc15 N1 2.042(12) .
Sc15 C23 2.051(13) .
Sc15 C13 2.136(13) .
Sc15 C7 2.137(13) .
Sc15 C22 2.233(13) .
Sc15 C12 2.238(13) .
Sc15 C31 2.247(12) .
Sc15 C11 2.348(13) .
N2 C82 1.457(5) .
N2 C81 1.464(5) .
N2 C83 1.495(5) .
C1 C5 1.521(7) .
C1 C2 1.529(6) .
C1 C81 1.554(5) .
C1 C9 1.619(7) .
C2 C12 1.382(7) .
C2 C3 1.437(7) .
C3 C4 1.435(10) .
C3 C15 1.440(8) .
C4 C5 1.419(12) .
C4 C18 1.424(8) .
C5 C6 1.401(10) .
C6 C20 1.416(9) .
C6 C7 1.449(8) .
C7 C8 1.394(13) .
C7 C23 1.445(7) .
C8 C25 1.439(9) .
C8 C9 1.520(13) .
C9 C10 1.519(13) .
C9 C82 1.555(6) .
C10 C11 1.403(13) .
C10 C27 1.423(7) .
C11 C29 1.444(9) .
C11 C12 1.461(8) .
C12 C13 1.430(7) .
C13 C31 1.434(11) .
C13 C14 1.461(12) .
C14 C15 1.438(8) .
C14 C33 1.448(9) .
C15 C16 1.425(7) .
C16 C17 1.437(8) .
C16 C35 1.449(8) .
C17 C18 1.420(8) .
C17 C37 1.442(9) .
C18 C19 1.403(9) .
C19 C20 1.428(13) .
C19 C39 1.465(12) .
C20 C21 1.434(8) .
C21 C22 1.423(13) .
C21 C40 1.435(9) .
C22 C53 1.416(9) .
C22 C23 1.420(11) .
C23 C24 1.437(10) .
C24 C55 1.440(10) .
C24 C25 1.462(9) .
C25 C26 1.444(9) .
C26 C27 1.405(10) .
C26 C57 1.454(8) .
C27 C28 1.489(14) .
C28 C59 1.416(9) .
C28 C29 1.457(13) .
C29 C30 1.427(13) .
C30 C31 1.400(13) .
C30 C41 1.452(11) .
C31 C32 1.487(10) .
C32 C43 1.395(11) .
C32 C33 1.479(13) .
C33 C34 1.430(9) .
C34 C35 1.420(9) .
C34 C45 1.447(9) .
C35 C36 1.444(8) .
C36 C47 1.432(8) .
C36 C37 1.440(9) .
C37 C38 1.417(8) .
C38 C39 1.395(9) .
C38 C49 1.432(8) .
C39 C40 1.462(14) .
C40 C51 1.417(10) .
C41 C42 1.408(12) .
C41 C60 1.411(14) .
C42 C62 1.407(13) .
C42 C43 1.463(17) .
C43 C44 1.419(14) .
C44 C45 1.431(15) .
C44 C64 1.493(10) .
C45 C46 1.433(10) .
C46 C47 1.426(9) .
C46 C65 1.474(11) .
C47 C48 1.444(10) .
C48 C49 1.425(11) .
C48 C67 1.441(10) .
C49 C50 1.424(12) .
C50 C51 1.424(12) .
C50 C68 1.443(8) .
C51 C52 1.423(12) .
C52 C53 1.432(10) .
C52 C70 1.437(11) .
C53 C54 1.451(11) .
C54 C71 1.426(9) .
C54 C55 1.458(8) .
C55 C56 1.421(9) .
C56 C57 1.444(8) .
C56 C73 1.449(9) .
C57 C58 1.445(10) .
C58 C59 1.405(10) .
C58 C74 1.473(10) .
C59 C60 1.398(10) .
C60 C61 1.442(16) .
C61 C62 1.365(15) .
C61 C75 1.427(10) .
C62 C63 1.427(12) .
C63 C77 1.384(12) .
C63 C64 1.394(14) .
C64 C65 1.424(14) .
C65 C66 1.429(12) .
C66 C78 1.395(12) .
C66 C67 1.435(9) .
C67 C68 1.456(13) .
C68 C69 1.450(10) .
C69 C79 1.397(11) .
C69 C70 1.427(7) .
C70 C71 1.437(11) .
C71 C72 1.442(8) .
C72 C80 1.402(13) .
C72 C73 1.429(8) .
C73 C74 1.451(9) .
C74 C75 1.394(10) .
C75 C76 1.392(9) .
C76 C80 1.433(15) .
C76 C77 1.492(12) .
C77 C78 1.437(11) .
C78 C79 1.451(9) .
C79 C80 1.458(12) .
C1 C2 1.5149 .
C1 C5 1.5238 .
C1 C82 1.536(5) .
C1 C9 1.6250 .
C2 C12 1.3887 .
C2 C3 1.4159 .
C3 C15 1.3797 .
C3 C4 1.5929 .
C4 C18 1.3768 .
C4 C5 1.4363 .
C5 C6 1.3895 .
C6 C20 1.4380 .
C6 C7 1.4447 .
C7 C8 1.4113 .
C7 C23 1.4505 .
C8 C25 1.4037 .
C8 C9 1.5192 .
C9 C10 1.5168 .
C9 C81 1.534(5) .
C10 C11 1.4017 .
C10 C27 1.4214 .
C11 C29 1.4445 .
C11 C12 1.4494 .
C12 C13 1.4315 .
C13 C14 1.4179 .
C13 C31 1.4421 .
C14 C15 1.3521 .
C14 C33 1.5667 .
C15 C16 1.4551 .
C16 C35 1.3760 .
C16 C17 1.4188 .
C17 C18 1.4136 .
C17 C37 1.5065 .
C18 C19 1.3625 .
C19 C20 1.4765 .
C19 C39 1.5804 .
C20 C21 1.4223 .
C21 C22 1.4247 .
C21 C40 1.4543 .
C22 C23 1.4161 .
C22 C53 1.4233 .
C23 C24 1.4340 .
C24 C55 1.3465 .
C24 C25 1.5939 .
C25 C26 1.3333 .
C26 C27 1.3637 .
C26 C57 1.5295 .
C27 C28 1.5731 .
C28 C59 1.3310 .
C28 C29 1.5632 .
C29 C30 1.4152 .
C30 C31 1.3854 .
C30 C41 1.4564 .
C31 C32 1.4901 .
C32 C43 1.3903 .
C32 C33 1.4065 .
C33 C34 1.3259 .
C34 C45 1.3523 .
C34 C35 1.4735 .
C35 C36 1.3707 .
C36 C37 1.4280 .
C36 C47 1.4908 .
C37 C38 1.4095 .
C38 C49 1.3748 .
C38 C39 1.3866 .
C39 C40 1.4576 .
C40 C51 1.4207 .
C41 C42 1.4184 .
C41 C60 1.4389 .
C42 C62 1.4118 .
C42 C43 1.4448 .
C43 C44 1.4069 .
C44 C45 1.4026 .
C44 C64 1.4819 .
C45 C46 1.5555 .
C46 C47 1.3255 .
C46 C65 1.4438 .
C47 C48 1.3647 .
C48 C67 1.4430 .
C48 C49 1.5588 .
C49 C50 1.4954 .
C50 C51 1.4197 .
C50 C68 1.4476 .
C51 C52 1.4215 .
C52 C53 1.4270 .
C52 C70 1.4492 .
C53 C54 1.3909 .
C54 C55 1.3555 .
C54 C71 1.5566 .
C55 C56 1.4769 .
C56 C73 1.3481 .
C56 C57 1.3606 .
C57 C58 1.4661 .
C58 C59 1.4041 .
C58 C74 1.5165 .
C59 C60 1.3855 .
C60 C61 1.5809 .
C61 C75 1.3908 .
C61 C62 1.4266 .
C62 C63 1.4330 .
C63 C64 1.3790 .
C63 C77 1.3965 .
C64 C65 1.4336 .
C65 C66 1.4255 .
C66 C78 1.4164 .
C66 C67 1.4270 .
C67 C68 1.4275 .
C68 C69 1.4285 .
C69 C79 1.4181 .
C69 C70 1.4371 .
C70 C71 1.3758 .
C71 C72 1.3347 .
C72 C80 1.3580 .
C72 C73 1.4929 .
C73 C74 1.3831 .
C74 C75 1.4215 .
C75 C76 1.3309 .
C76 C77 1.5041 .
C76 C80 1.5697 .
C77 C78 1.4289 .
C78 C79 1.4358 .
C79 C80 1.4268 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C96 1.533(5) .
C83 C84 1.536(5) .
C83 C90 1.538(5) .
C84 C85 1.399(5) .
C84 C89 1.401(5) .
C85 C86 1.389(5) .
C85 H85A 0.9500 .
C86 C87 1.380(6) .
C86 H86A 0.9500 .
C87 C88 1.386(6) .
C87 H87A 0.9500 .
C88 C89 1.389(5) .
C88 H88A 0.9500 .
C89 H89A 0.9500 .
C90 C91 1.397(6) .
C90 C95 1.402(5) .
C91 C92 1.389(6) .
C91 H91A 0.9500 .
C92 C93 1.386(6) .
C92 H92A 0.9500 .
C93 C94 1.383(6) .
C93 H93A 0.9500 .
C94 C95 1.381(6) .
C94 H94A 0.9500 .
C95 H95A 0.9500 .
C96 C97 1.396(6) .
C96 C101 1.405(6) .
C97 C98 1.401(6) .
C97 H97A 0.9500 .
C98 C99 1.377(7) .
C98 H98A 0.9500 .
C99 C100 1.399(7) .
C99 H99A 0.9500 .
C100 C101 1.384(6) .
C100 H10A 0.9500 .
C101 H10B 0.9500 .
C102 C103 1.395(7) .
C102 C104 1.404(7) 2_674
C102 H10C 0.9500 .
C103 C104 1.399(7) .
C103 H10D 0.9500 .
C104 C102 1.404(7) 2_674
C104 H10E 0.9500 .
S1 C106 1.197(3) .
S1 C105 1.482(9) .
S2 C105 1.604(9) .
S2A C106 1.420(15) .
S3 C107 1.551(13) .
S4 C107 1.536(13) .
C110 C111 1.3900 .
C110 C115 1.3901 .
C110 H110 0.9500 .
C111 C112 1.3903 .
C111 H111 0.9500 .
C112 C113 1.3899 .
C112 H112 0.9500 .
C113 C114 1.3899 .
C113 H113 0.9500 .
C114 C115 1.3900 .
C114 H114 0.9500 .
C115 H115 0.9500 .
S5 C108 1.261(6) .
C108 S5 1.261(6) 2_765
S6 C109 1.392(11) .
