#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/62/4026245.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_4026245
loop_
_publ_author_name
'Laura P. Hernández-Eguía'
'Eduardo C. Escudero-Adán'
'Julio R. Pinzón'
'Luis Echegoyen'
'Pablo Ballester'
_publ_section_title
;
 Complexation of Sc3N@C80 Endohedral Fullerene with Cyclic
 Zn-Bisporphyrins: Solid State and Solution Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3258
_journal_page_last               3265
_journal_paper_doi               10.1021/jo200154d
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C26 H7.5 N0.25 Sc0.75'
_chemical_formula_weight         357.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 106.274(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4410(3)
_cell_length_b                   14.2204(3)
_cell_length_c                   11.6628(3)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2776.69(13)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2007
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 2048
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'ESRF BM-16'
_diffrn_measurement_method
;
 Fullsphere data collection, phi scans
;
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73780
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4149
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       Block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.991
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.860
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     726
_refine_ls_restrained_S_all      1.848
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1262
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1321P)²+5.4671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3336
_refine_ls_wR_factor_ref         0.3466
_reflns_number_gt                3791
_reflns_number_total             4144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo200154d_si_001.cif
_cod_data_source_block           c80c2m-05
_cod_original_cell_volume        2776.69(10)
_cod_original_formula_sum        'C26 H7.50 N0.25 Sc0.75'
_cod_database_code               4026245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_group
C1 C 0.3211(3) -0.1259(4) 0.7437(4) 0.0158(4) Uani 0.50 1 d PU -1
C2 C 0.3018(3) -0.1580(4) 0.8473(4) 0.0153(4) Uani 0.50 1 d PU -1
C3 C 0.2661(3) -0.0875(4) 0.9036(5) 0.0170(4) Uani 0.50 1 d PU -1
C4 C 0.2606(2) -0.0080(5) 0.8247(4) 0.0197(4) Uani 0.50 1 d PU -1
C5 C 0.2930(3) -0.0286(3) 0.7264(5) 0.0209(4) Uani 0.50 1 d PU -1
C6 C 0.3358(3) 0.0360(4) 0.6795(5) 0.0223(4) Uani 0.50 1 d PU -1
C7 C 0.3994(3) -0.0101(5) 0.6351(4) 0.0225(4) Uani 0.50 1 d PU -1
C8 C 0.4277(3) -0.0902(4) 0.6509(4) 0.0186(4) Uani 0.50 1 d PU -1
C9 C 0.3869(3) -0.1546(4) 0.7069(4) 0.0160(4) Uani 0.50 1 d PU -1
C10 C 0.4364(3) -0.2304(3) 0.7781(4) 0.0140(4) Uani 0.50 1 d PU -1
C11 C 0.4153(3) -0.2621(3) 0.8828(4) 0.0141(4) Uani 0.50 1 d PU -1
C12 C 0.3526(3) -0.2283(4) 0.9236(4) 0.0154(4) Uani 0.50 1 d PU -1
C13 C 0.3605(3) -0.2220(4) 1.0438(4) 0.0150(5) Uani 0.50 1 d PU -1
C14 C 0.3276(3) -0.1491(4) 1.0996(4) 0.0169(5) Uani 0.50 1 d PU -1
C15 C 0.2810(3) -0.0785(4) 1.0290(4) 0.0170(5) Uani 0.50 1 d PU -1
C16 C 0.2829(2) 0.0140(4) 1.0710(4) 0.0195(5) Uani 0.50 1 d PU -1
C17 C 0.2755(3) 0.0931(4) 0.9892(5) 0.0198(5) Uani 0.50 1 d PU -1
C18 C 0.2678(3) 0.0832(4) 0.8688(5) 0.0183(4) Uani 0.50 1 d PU -1
C19 C 0.3086(3) 0.1536(4) 0.8154(5) 0.0191(4) Uani 0.50 1 d PU -1
C20 C 0.3394(3) 0.1282(4) 0.7217(5) 0.0210(4) Uani 0.50 1 d PU -1
C21 C 0.4091(3) 0.1866(4) 0.7316(5) 0.0238(4) Uani 0.50 1 d PU -1
C22 C 0.4175(3) 0.2539(4) 0.8343(5) 0.0225(5) Uani 0.50 1 d PU -1
C23 C 0.3523(3) 0.2316(4) 0.8834(5) 0.0207(4) Uani 0.50 1 d PU -1
C24 C 0.3655(3) 0.2353(4) 1.0074(5) 0.0199(5) Uani 0.50 1 d PU -1
C25 C 0.3266(3) 0.1697(4) 1.0623(5) 0.0189(5) Uani 0.50 1 d PU -1
C26 C 0.3585(3) 0.1299(4) 1.1780(4) 0.0163(5) Uani 0.50 1 d PU -1
C27 C 0.3360(3) 0.0364(4) 1.1886(4) 0.0187(5) Uani 0.50 1 d PU -1
C28 C 0.6182(3) 0.0324(4) 0.7460(4) 0.0224(5) Uani 0.50 1 d PU -1
C29 C 0.6196(3) 0.1276(4) 0.7866(5) 0.0218(6) Uani 0.50 1 d PU -1
C30 C 0.5635(3) 0.2473(4) 0.8737(5) 0.0243(5) Uani 0.50 1 d PU -1
C31 C 0.5526(3) 0.1857(4) 0.7658(5) 0.0243(5) Uani 0.50 1 d PU -1
C32 C 0.4716(3) 0.1569(4) 0.6971(5) 0.0255(5) Uani 0.50 1 d PU -1
C33 C 0.4701(4) 0.0648(5) 0.6479(5) 0.0251(5) Uani 0.50 1 d PU -1
C34 C 0.5401(3) 0.0111(5) 0.6703(3) 0.0217(5) Uani 0.50 1 d PU -1
C35 C 0.5130(3) -0.0864(4) 0.6728(4) 0.0182(5) Uani 0.50 1 d PU -1
C36 C 0.5639(3) -0.1591(4) 0.7503(4) 0.0161(5) Uani 0.50 1 d PU -1
C37 C 0.5229(3) -0.2323(4) 0.8015(4) 0.0140(4) Uani 0.50 1 d PU -1
C38 C 0.5566(3) -0.2656(3) 0.9195(4) 0.0148(5) Uani 0.50 1 d PU -1
C39 C 0.4929(3) -0.2837(3) 0.9707(4) 0.0156(5) Uani 0.50 1 d PU -1
C40 C 0.4954(3) 0.2775(4) 0.9057(5) 0.0243(6) Uani 0.50 1 d PU -1
C1S C 0.56665(18) 0.5000 0.9588(3) 0.0136(6) Uani 1 2 d SU .
H1SA H 0.6133 0.5000 0.9304 0.016 Uiso 1 2 d SR .
C2S C 0.4906(2) 0.5000 0.8761(3) 0.0160(8) Uani 1 2 d S .
C3S C 0.4805(3) 0.5000 0.7440(4) 0.0301(10) Uani 1 2 d S .
H3S1 H 0.5287 0.5256 0.7282 0.045 Uiso 0.50 1 calc PR .
H3S2 H 0.4344 0.5389 0.7040 0.045 Uiso 0.50 1 calc PR .
H3S3 H 0.4718 0.4355 0.7136 0.045 Uiso 0.50 1 calc PR .
C4S C 0.42534(19) 0.5000 0.9200(3) 0.0148(8) Uani 1 2 d S .
H4SA H 0.3726 0.5000 0.8657 0.018 Uiso 1 2 d SR .
C1T C 0.28916(15) 0.7930(2) 0.4269(2) 0.0232(6) Uani 1 1 d . .
H1TA H 0.3154 0.8225 0.3745 0.028 Uiso 1 1 d R .
C2T C 0.22550(16) 0.8366(2) 0.4524(2) 0.0215(6) Uani 1 1 d . .
H2TA H 0.2095 0.8970 0.4194 0.026 Uiso 1 1 calc R .
C3T C 0.18409(15) 0.7956(2) 0.5245(2) 0.0224(6) Uani 1 1 d . .
C4T C 0.11410(19) 0.8421(3) 0.5533(3) 0.0384(9) Uani 1 1 d . .
H4T1 H 0.1144 0.8263 0.6352 0.058 Uiso 1 1 calc R .
H4T2 H 0.0643 0.8199 0.4976 0.058 Uiso 1 1 calc R .
H4T3 H 0.1181 0.9105 0.5458 0.058 Uiso 1 1 calc R .
N1 N 0.5000 0.0000 1.0000 0.004 Uani 1 4 d SU .
Sc3 Sc 0.39656(17) 0.0000 0.8697(3) 0.0205(3) Uani 0.25 2 d SP 1
Sc56 Sc 0.4909(2) -0.1111(3) 0.8878(4) 0.0205(3) Uani 0.13 1 d P 1
Sc4 Sc 0.45046(17) 0.0000 0.8217(3) 0.0205(3) Uani 0.25 2 d SP 2
Sc12 Sc 0.45094(8) -0.12393(9) 0.93158(13) 0.0205(3) Uani 0.38 1 d P .
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'
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 125.5(4) . .
C9 C1 C5 120.5(5) . .
C2 C1 C5 105.7(5) . .
C9 C1 Sc3 92.7(3) . .
C2 C1 Sc3 86.6(3) . .
C5 C1 Sc3 59.7(3) . .
C9 C1 Sc12 71.0(3) . .
C2 C1 Sc12 69.7(2) . .
C5 C1 Sc12 106.1(3) . .
Sc3 C1 Sc12 46.54(9) . .
C1 C2 C3 113.8(5) . .
C1 C2 C12 119.4(4) . .
C3 C2 C12 117.8(4) . .
C1 C2 Sc12 78.9(3) . .
C3 C2 Sc12 102.6(3) . .
C12 C2 Sc12 61.1(2) . .
C1 C2 Sc3 62.6(3) . .
C3 C2 Sc3 73.3(3) . .
C12 C2 Sc3 104.8(3) . .
Sc12 C2 Sc3 44.84(9) . .
C15 C3 C2 123.9(5) . .
C15 C3 C4 123.1(5) . .
C2 C3 C4 102.5(5) . .
C15 C3 Sc3 100.9(3) . .
C2 C3 Sc3 76.4(3) . .
C4 C3 Sc3 57.1(2) . .
C18 C4 C5 118.0(5) . .
C18 C4 C3 120.9(4) . .
C5 C4 C3 112.1(6) . .
C18 C4 Sc3 83.6(3) . .
C5 C4 Sc3 65.2(3) . .
C3 C4 Sc3 90.8(3) . .
C6 C5 C4 123.5(5) . .
C6 C5 C1 118.9(5) . .
C4 C5 C1 105.9(5) . .
C6 C5 Sc3 75.6(3) . .
C4 C5 Sc3 76.8(3) . .
C1 C5 Sc3 84.0(3) . .
C5 C6 C20 117.3(5) . .
C5 C6 C7 112.2(5) . .
C20 C6 C7 124.6(5) . .
C5 C6 Sc3 67.4(3) . .
C20 C6 Sc3 84.4(3) . .
C7 C6 Sc3 92.9(3) . .
C8 C7 C6 130.9(5) . .
C8 C7 C33 109.5(5) . .
C6 C7 C33 107.5(5) . .
C8 C7 Sc3 91.0(3) . .
C6 C7 Sc3 54.1(2) . .
C33 C7 Sc3 95.7(3) . .
C7 C8 C9 115.5(5) . .
C7 C8 C35 110.1(5) . .
C9 C8 C35 124.6(4) . .
C7 C8 Sc56 106.7(4) . .
C9 C8 Sc56 64.7(3) . .
C35 C8 Sc56 73.5(3) . .
C1 C9 C8 120.9(5) . .
C1 C9 C10 116.2(5) . .
C8 C9 C10 115.9(4) . .
C1 C9 Sc56 97.8(3) . .
C8 C9 Sc56 83.5(3) . .
C10 C9 Sc56 61.7(2) . .
C1 C9 Sc12 78.3(3) . .
C8 C9 Sc12 103.1(3) . .
C10 C9 Sc12 62.3(2) . .
Sc56 C9 Sc12 22.50(12) . .
C1 C9 Sc3 58.3(3) . .
C8 C9 Sc3 82.3(3) . .
C10 C9 Sc3 105.6(3) . .
Sc56 C9 Sc3 49.13(14) . .
Sc12 C9 Sc3 43.35(9) . .
C11 C10 C37 109.4(4) . .
C11 C10 C9 117.1(4) . .
C37 C10 C9 122.0(4) . .
C11 C10 Sc56 85.3(3) . .
C37 C10 Sc56 69.2(3) . .
C9 C10 Sc56 81.5(3) . .
C11 C10 Sc12 63.0(3) . .
C37 C10 Sc12 89.1(3) . .
C9 C10 Sc12 83.0(3) . .
Sc56 C10 Sc12 25.33(14) . .
C12 C11 C10 126.3(4) . .
C12 C11 C39 119.1(4) . .
C10 C11 C39 104.5(4) . .
C12 C11 Sc12 77.6(3) . .
C10 C11 Sc12 79.1(3) . .
C39 C11 Sc12 82.1(3) . .
C12 C11 Sc56 98.9(3) . .
C10 C11 Sc56 59.7(3) . .
C39 C11 Sc56 77.8(3) . .
Sc12 C11 Sc56 22.54(13) . .
C13 C12 C11 120.5(4) . .
C13 C12 C2 116.6(5) . .
C11 C12 C2 115.3(5) . .
C13 C12 Sc12 93.3(3) . .
C11 C12 Sc12 65.1(3) . .
C2 C12 Sc12 84.2(3) . .
C12 C13 C14 125.1(5) . .
C12 C13 Sc12 56.3(3) . .
C14 C13 Sc12 102.1(3) . .
C15 C14 C13 119.5(5) . .
C16 C15 C14 120.9(4) . .
C16 C15 C3 115.1(5) . .
C14 C15 C3 116.7(5) . .
C15 C16 C17 120.5(4) . .
C15 C16 C27 118.7(4) . .
C17 C16 C27 111.3(4) . .
C18 C17 C16 123.6(5) . .
C18 C17 C25 121.4(5) . .
C16 C17 C25 104.9(4) . .
C17 C18 C4 116.4(5) . .
C17 C18 C19 116.3(5) . .
C4 C18 C19 119.0(5) . .
C17 C18 Sc3 102.1(3) . .
C4 C18 Sc3 63.5(3) . .
C19 C18 Sc3 77.6(3) . .
C20 C19 C23 111.6(5) . .
C20 C19 C18 119.8(5) . .
C23 C19 C18 122.3(5) . .
C20 C19 Sc12 80.7(3) . 6
C23 C19 Sc12 62.9(3) . 6
C18 C19 Sc12 100.4(3) . 6
C20 C19 Sc3 69.4(3) . .
C23 C19 Sc3 108.7(3) . .
C18 C19 Sc3 69.7(3) . .
Sc12 C19 Sc3 46.47(11) 6 .
C19 C20 C6 122.1(6) . .
C19 C20 C21 106.7(5) . .
C6 C20 C21 121.4(5) . .
C19 C20 Sc3 79.4(3) . .
C6 C20 Sc3 62.1(3) . .
C21 C20 Sc3 101.5(3) . .
C19 C20 Sc12 68.2(3) . 6
C6 C20 Sc12 104.6(3) . 6
C21 C20 Sc12 63.9(3) . 6
Sc3 C20 Sc12 46.14(10) . 6
C32 C21 C20 122.2(6) . .
C32 C21 C22 122.3(5) . .
C20 C21 C22 108.7(5) . .
C32 C21 Sc12 97.1(4) . 6
C20 C21 Sc12 83.4(3) . 6
C22 C21 Sc12 62.0(3) . 6
C40 C22 C23 123.4(5) . .
C40 C22 C21 118.7(5) . .
C23 C22 C21 105.2(5) . .
C40 C22 Sc12 79.7(3) . 6
C23 C22 Sc12 74.4(3) . 6
C21 C22 Sc12 80.0(3) . 6
C24 C23 C22 118.7(5) . .
C24 C23 C19 120.2(5) . .
C22 C23 C19 107.6(5) . .
C24 C23 Sc12 82.8(3) . 6
C22 C23 Sc12 67.5(3) . 6
C19 C23 Sc12 82.2(3) . 6
C23 C24 C25 118.9(5) . .
C23 C24 Sc12 63.5(3) . 6
C25 C24 Sc12 98.7(4) . 6
C24 C25 C26 125.7(5) . .
C24 C25 C17 120.3(5) . .
C26 C25 C17 105.1(5) . .
C27 C26 C25 114.5(4) . .
C26 C27 C16 104.1(4) . .
C29 C28 C34 109.2(5) . .
C31 C29 C28 124.4(5) . .
C40 C30 C31 118.8(5) . .
C40 C30 Sc12 55.7(3) . 6
C31 C30 Sc12 84.6(3) . 6
C29 C31 C32 124.0(5) . .
C29 C31 C30 107.3(5) . .
C32 C31 C30 119.7(5) . .
C21 C32 C33 119.2(6) . .
C21 C32 C31 119.3(5) . .
C33 C32 C31 112.4(5) . .
C34 C33 C32 120.5(5) . .
C34 C33 C7 105.2(5) . .
C32 C33 C7 125.1(5) . .
C33 C34 C28 128.9(5) . .
C33 C34 C35 104.4(5) . .
C28 C34 C35 116.3(5) . .
C8 C35 C34 110.8(4) . .
C8 C35 C36 119.5(5) . .
C34 C35 C36 121.7(4) . .
C8 C35 Sc56 75.3(3) . .
C34 C35 Sc56 106.0(3) . .
C36 C35 Sc56 63.7(3) . .
C37 C36 C35 117.4(4) . .
C37 C36 Sc56 61.7(3) . .
C35 C36 Sc56 82.6(3) . .
C38 C37 C10 108.3(4) . .
C38 C37 C36 120.7(4) . .
C10 C37 C36 120.2(4) . .
C38 C37 Sc56 84.5(3) . .
C10 C37 Sc56 71.4(3) . .
C36 C37 Sc56 80.9(3) . .
C38 C37 Sc12 77.1(3) . .
C10 C37 Sc12 58.4(2) . .
C36 C37 Sc12 100.2(3) . .
Sc56 C37 Sc12 19.53(13) . .
C37 C38 C39 107.8(4) . .
C37 C38 Sc56 60.4(3) . .
C39 C38 Sc56 80.7(3) . .
C37 C38 Sc12 107.2(3) . 2_657
C39 C38 Sc12 71.3(3) . 2_657
Sc56 C38 Sc12 47.29(14) . 2_657
C37 C38 Sc12 72.8(3) . .
C39 C38 Sc12 60.0(3) . .
Sc56 C38 Sc12 20.85(12) . .
Sc12 C38 Sc12 42.74(9) 2_657 .
C38 C39 C11 110.0(4) . .
C38 C39 Sc12 88.9(3) . .
C11 C39 Sc12 60.0(2) . .
C38 C39 Sc12 77.5(3) . 2_657
C11 C39 Sc12 106.3(3) . 2_657
Sc12 C39 Sc12 46.59(10) . 2_657
C38 C39 Sc56 67.0(3) . .
C11 C39 Sc56 68.8(3) . .
Sc12 C39 Sc56 22.04(12) . .
Sc12 C39 Sc56 46.62(12) 2_657 .
C30 C40 C22 120.8(5) . .
C30 C40 Sc12 94.8(4) . 6
C22 C40 Sc12 64.1(3) . 6
C30 C40 Sc12 78.5(3) . 5_657
C22 C40 Sc12 106.8(4) . 5_657
Sc12 C40 Sc12 43.22(11) 6 5_657
C4S C1S C2S 120.6(3) 5_667 .
C4S C2S C1S 117.8(3) . .
C4S C2S C3S 120.8(3) . .
C1S C2S C3S 121.5(4) . .
C2S C4S C1S 121.7(3) . 5_667
C2T C1T C3T 121.0(2) . 7_566
C1T C2T C3T 122.1(3) . .
C2T C3T C1T 116.9(3) . 7_566
C2T C3T C4T 122.9(3) . .
C1T C3T C4T 120.2(3) 7_566 .
Sc3 N1 Sc3 179.999(1) . 5_657
Sc3 N1 Sc4 35.35(14) . .
Sc3 N1 Sc4 144.65(14) 5_657 .
Sc3 N1 Sc4 144.65(14) . 5_657
Sc3 N1 Sc4 35.35(14) 5_657 5_657
Sc4 N1 Sc4 179.998(1) . 5_657
Sc3 N1 Sc12 60.67(4) . .
Sc3 N1 Sc12 119.33(4) 5_657 .
Sc4 N1 Sc12 65.26(5) . .
Sc4 N1 Sc12 114.74(5) 5_657 .
Sc3 N1 Sc12 119.33(4) . 5_657
Sc3 N1 Sc12 60.67(4) 5_657 5_657
Sc4 N1 Sc12 114.74(5) . 5_657
Sc4 N1 Sc12 65.26(5) 5_657 5_657
Sc12 N1 Sc12 180.0 . 5_657
Sc3 N1 Sc12 60.67(4) . 6
Sc3 N1 Sc12 119.33(4) 5_657 6
Sc4 N1 Sc12 65.26(5) . 6
Sc4 N1 Sc12 114.74(5) 5_657 6
Sc12 N1 Sc12 121.20(7) . 6
Sc12 N1 Sc12 58.80(7) 5_657 6
Sc3 N1 Sc12 119.33(4) . 2_657
Sc3 N1 Sc12 60.67(4) 5_657 2_657
Sc4 N1 Sc12 114.74(5) . 2_657
Sc4 N1 Sc12 65.26(5) 5_657 2_657
Sc12 N1 Sc12 58.80(7) . 2_657
Sc12 N1 Sc12 121.20(7) 5_657 2_657
Sc12 N1 Sc12 180.0 6 2_657
Sc3 N1 Sc56 67.70(12) . .
Sc3 N1 Sc56 112.30(12) 5_657 .
Sc4 N1 Sc56 53.22(11) . .
Sc4 N1 Sc56 126.78(11) 5_657 .
Sc12 N1 Sc56 28.29(14) . .
Sc12 N1 Sc56 151.71(14) 5_657 .
Sc12 N1 Sc56 118.42(12) 6 .
Sc12 N1 Sc56 61.58(12) 2_657 .
Sc3 N1 Sc56 112.30(12) . 5_657
Sc3 N1 Sc56 67.70(12) 5_657 5_657
Sc4 N1 Sc56 126.78(11) . 5_657
Sc4 N1 Sc56 53.22(11) 5_657 5_657
Sc12 N1 Sc56 151.71(14) . 5_657
Sc12 N1 Sc56 28.29(14) 5_657 5_657
Sc12 N1 Sc56 61.58(12) 6 5_657
Sc12 N1 Sc56 118.42(12) 2_657 5_657
Sc56 N1 Sc56 180.0(2) . 5_657
Sc3 N1 Sc56 112.30(12) . 2_657
Sc3 N1 Sc56 67.70(12) 5_657 2_657
Sc4 N1 Sc56 126.78(12) . 2_657
Sc4 N1 Sc56 53.22(11) 5_657 2_657
Sc12 N1 Sc56 61.58(12) . 2_657
Sc12 N1 Sc56 118.42(12) 5_657 2_657
Sc12 N1 Sc56 151.71(14) 6 2_657
Sc12 N1 Sc56 28.29(14) 2_657 2_657
Sc56 N1 Sc56 77.7(2) . 2_657
Sc56 N1 Sc56 102.3(2) 5_657 2_657
Sc3 N1 Sc56 67.70(12) . 6
Sc3 N1 Sc56 112.30(12) 5_657 6
Sc4 N1 Sc56 53.22(11) . 6
Sc4 N1 Sc56 126.78(12) 5_657 6
Sc12 N1 Sc56 118.42(12) . 6
Sc12 N1 Sc56 61.58(12) 5_657 6
Sc12 N1 Sc56 28.29(13) 6 6
Sc12 N1 Sc56 151.71(14) 2_657 6
Sc56 N1 Sc56 102.3(2) . 6
Sc56 N1 Sc56 77.7(2) 5_657 6
Sc56 N1 Sc56 180.000(1) 2_657 6
N1 Sc3 Sc12 60.05(7) . .
N1 Sc3 Sc12 60.05(7) . 6
Sc12 Sc3 Sc12 119.96(15) . 6
N1 Sc3 C5 168.43(15) . .
Sc12 Sc3 C5 108.75(15) . .
Sc12 Sc3 C5 130.75(16) 6 .
N1 Sc3 C6 145.9(2) . .
Sc12 Sc3 C6 126.51(19) . .
Sc12 Sc3 C6 101.44(17) 6 .
C5 Sc3 C6 37.0(2) . .
N1 Sc3 Sc56 56.61(12) . .
Sc12 Sc3 Sc56 26.12(13) . .
Sc12 Sc3 Sc56 108.59(16) 6 .
C5 Sc3 Sc56 112.19(19) . .
C6 Sc3 Sc56 112.7(2) . .
N1 Sc3 Sc56 56.61(12) . 6
Sc12 Sc3 Sc56 108.59(16) . 6
Sc12 Sc3 Sc56 26.13(13) 6 6
C5 Sc3 Sc56 130.3(2) . 6
C6 Sc3 Sc56 93.7(2) . 6
Sc56 Sc3 Sc56 89.3(2) . 6
N1 Sc3 C4 146.0(2) . .
Sc12 Sc3 C4 112.9(2) . .
Sc12 Sc3 C4 118.4(2) 6 .
C5 Sc3 C4 38.0(2) . .
C6 Sc3 C4 67.0(2) . .
Sc56 Sc3 C4 132.3(2) . .
Sc56 Sc3 C4 137.9(2) 6 .
N1 Sc3 C1 132.17(12) . .
Sc12 Sc3 C1 72.47(12) . .
Sc12 Sc3 C1 164.42(19) 6 .
C5 Sc3 C1 36.39(18) . .
C6 Sc3 C1 63.0(2) . .
Sc56 Sc3 C1 78.42(15) . .
Sc56 Sc3 C1 145.6(2) 6 .
C4 Sc3 C1 58.5(2) . .
N1 Sc3 C20 128.23(15) . .
Sc12 Sc3 C20 157.9(2) . .
Sc12 Sc3 C20 70.83(13) 6 .
C5 Sc3 C20 60.93(19) . .
C6 Sc3 C20 33.5(2) . .
Sc56 Sc3 C20 135.5(2) . .
Sc56 Sc3 C20 72.22(17) 6 .
C4 Sc3 C20 72.1(2) . .
C1 Sc3 C20 94.31(19) . .
N1 Sc3 C18 127.59(18) . .
Sc12 Sc3 C18 136.8(2) . .
Sc12 Sc3 C18 85.49(14) 6 .
C5 Sc3 C18 62.0(2) . .
C6 Sc3 C18 73.5(2) . .
Sc56 Sc3 C18 162.3(2) . .
Sc56 Sc3 C18 107.26(17) 6 .
C4 Sc3 C18 32.9(2) . .
C1 Sc3 C18 90.72(19) . .
C20 Sc3 C18 58.6(2) . .
N1 Sc3 C19 121.32(13) . .
Sc12 Sc3 C19 169.2(2) . .
Sc12 Sc3 C19 63.31(12) 6 .
C5 Sc3 C19 70.24(18) . .
C6 Sc3 C19 59.4(2) . .
Sc56 Sc3 C19 164.6(2) . .
Sc56 Sc3 C19 78.61(16) 6 .
C4 Sc3 C19 59.3(2) . .
C1 Sc3 C19 106.38(18) . .
C20 Sc3 C19 31.23(19) . .
C18 Sc3 C19 32.76(19) . .
Sc12 Sc56 N1 75.5(3) . .
Sc12 Sc56 Sc12 71.0(3) . 2_657
N1 Sc56 Sc12 59.08(12) . 2_657
Sc12 Sc56 C37 114.0(3) . .
N1 Sc56 C37 160.7(2) . .
Sc12 Sc56 C37 106.8(2) 2_657 .
Sc12 Sc56 C10 84.5(3) . .
N1 Sc56 C10 158.1(3) . .
Sc12 Sc56 C10 122.5(2) 2_657 .
C37 Sc56 C10 39.35(19) . .
Sc12 Sc56 Sc3 64.9(2) . .
N1 Sc56 Sc3 55.70(12) . .
Sc12 Sc56 Sc3 107.1(2) 2_657 .
C37 Sc56 Sc3 143.1(2) . .
C10 Sc56 Sc3 107.7(2) . .
Sc12 Sc56 C36 150.6(3) . .
N1 Sc56 C36 133.6(2) . .
Sc12 Sc56 C36 116.9(2) 2_657 .
C37 Sc56 C36 37.4(2) . .
C10 Sc56 C36 67.2(2) . .
Sc3 Sc56 C36 130.2(2) . .
Sc12 Sc56 C9 86.5(3) . .
N1 Sc56 C9 131.2(2) . .
Sc12 Sc56 C9 152.5(3) 2_657 .
C37 Sc56 C9 67.6(2) . .
C10 Sc56 C9 36.80(18) . .
Sc3 Sc56 C9 75.50(17) . .
C36 Sc56 C9 75.9(2) . .
Sc12 Sc56 C38 97.1(3) . .
N1 Sc56 C38 130.6(2) . .
Sc12 Sc56 C38 72.16(16) 2_657 .
C37 Sc56 C38 35.07(18) . .
C10 Sc56 C38 60.03(18) . .
Sc3 Sc56 C38 160.1(2) . .
C36 Sc56 C38 62.3(2) . .
C9 Sc56 C38 96.1(2) . .
Sc12 Sc56 C11 54.0(2) . .
N1 Sc56 C11 128.8(3) . .
Sc12 Sc56 C11 93.00(19) 2_657 .
C37 Sc56 C11 60.4(2) . .
C10 Sc56 C11 34.92(18) . .
Sc3 Sc56 C11 103.4(2) . .
C36 Sc56 C11 96.5(2) . .
C9 Sc56 C11 60.39(18) . .
C38 Sc56 C11 57.25(18) . .
Sc12 Sc56 Sc56 51.2(2) . 2_657
N1 Sc56 Sc56 51.13(12) . 2_657
Sc12 Sc56 Sc56 21.83(9) 2_657 2_657
C37 Sc56 Sc56 120.54(18) . 2_657
C10 Sc56 Sc56 120.8(2) . 2_657
Sc3 Sc56 Sc56 88.5(2) . 2_657
C36 Sc56 Sc56 138.4(3) . 2_657
C9 Sc56 Sc56 137.3(3) . 2_657
C38 Sc56 Sc56 85.81(16) . 2_657
C11 Sc56 Sc56 86.40(19) . 2_657
Sc12 Sc56 C39 65.0(2) . .
N1 Sc56 C39 119.9(2) . .
Sc12 Sc56 C39 65.97(15) 2_657 .
C37 Sc56 C39 56.33(19) . .
C10 Sc56 C39 56.52(18) . .
Sc3 Sc56 C39 128.5(2) . .
C36 Sc56 C39 91.4(2) . .
C9 Sc56 C39 90.63(19) . .
C38 Sc56 C39 32.25(18) . .
C11 Sc56 C39 33.39(15) . .
Sc56 Sc56 C39 68.78(14) 2_657 .
N1 Sc4 Sc12 57.52(8) . .
N1 Sc4 Sc12 57.52(8) . 6
Sc12 Sc4 Sc12 108.03(16) . 6
N1 Sc4 Sc12 32.69(4) . 5_657
Sc12 Sc4 Sc12 90.21(10) . 5_657
Sc12 Sc4 Sc12 33.40(6) 6 5_657
N1 Sc4 Sc12 32.69(4) . 2_657
Sc12 Sc4 Sc12 33.40(6) . 2_657
Sc12 Sc4 Sc12 90.20(10) 6 2_657
Sc12 Sc4 Sc12 62.41(7) 5_657 2_657
Sc56 Sc12 Sc12 80.9(2) . 2_657
Sc56 Sc12 N1 76.2(2) . .
Sc12 Sc12 N1 60.60(4) 2_657 .
Sc56 Sc12 Sc3 89.0(3) . .
Sc12 Sc12 Sc3 119.73(8) 2_657 .
N1 Sc12 Sc3 59.28(7) . .
Sc56 Sc12 Sc56 107.0(3) . 2_657
Sc12 Sc12 Sc56 28.12(13) 2_657 2_657
N1 Sc12 Sc56 59.35(11) . 2_657
Sc3 Sc12 Sc56 109.29(15) . 2_657
Sc56 Sc12 C11 103.4(3) . .
Sc12 Sc12 C11 110.01(13) 2_657 .
N1 Sc12 C11 170.61(14) . .
Sc3 Sc12 C11 130.06(15) . .
Sc56 Sc12 C11 112.51(18) 2_657 .
Sc56 Sc12 C22 90.7(3) . 6
Sc12 Sc12 C22 117.80(15) 2_657 6
N1 Sc12 C22 166.91(19) . 6
Sc3 Sc12 C22 121.61(17) . 6
Sc56 Sc12 C22 126.3(2) 2_657 6
C11 Sc12 C22 15.8(2) . 6
Sc56 Sc12 Sc4 55.5(2) . .
Sc12 Sc12 Sc4 109.47(9) 2_657 .
N1 Sc12 Sc4 57.23(7) . .
Sc3 Sc12 Sc4 33.49(13) . .
Sc56 Sc12 Sc4 116.53(14) 2_657 .
C11 Sc12 Sc4 130.41(16) . .
C22 Sc12 Sc4 115.29(19) 6 .
Sc56 Sc12 C12 137.7(3) . .
Sc12 Sc12 C12 120.54(15) 2_657 .
N1 Sc12 C12 145.52(16) . .
Sc3 Sc12 C12 106.42(15) . .
Sc56 Sc12 C12 104.49(18) 2_657 .
C11 Sc12 C12 37.23(19) . .
C22 Sc12 C12 47.5(2) 6 .
Sc4 Sc12 C12 129.22(15) . .
Sc56 Sc12 C23 126.6(3) . 6
Sc12 Sc12 C23 128.76(16) 2_657 6
N1 Sc12 C23 154.07(17) . 6
Sc3 Sc12 C23 104.63(17) . 6
Sc56 Sc12 C23 115.8(2) 2_657 6
C11 Sc12 C23 31.3(2) . 6
C22 Sc12 C23 38.1(2) 6 6
Sc4 Sc12 C23 121.75(16) . 6
C12 Sc12 C23 11.97(18) . 6
Sc56 Sc12 C10 70.2(3) . .
Sc12 Sc12 C10 120.47(13) 2_657 .
N1 Sc12 C10 145.22(15) . .
Sc3 Sc12 C10 110.75(15) . .
Sc56 Sc12 C10 139.77(17) 2_657 .
C11 Sc12 C10 37.95(19) . .
C22 Sc12 C10 22.4(2) 6 .
Sc4 Sc12 C10 95.32(15) . .
C12 Sc12 C10 67.51(19) . .
C23 Sc12 C10 56.6(2) 6 .
Sc56 Sc12 C40 78.5(3) . 6
Sc12 Sc12 C40 82.15(13) 2_657 6
N1 Sc12 C40 137.52(15) . 6
Sc3 Sc12 C40 153.01(18) . 6
Sc56 Sc12 C40 97.29(18) 2_657 6
C11 Sc12 C40 34.97(19) . 6
C22 Sc12 C40 36.19(19) 6 6
Sc4 Sc12 C40 128.28(19) . 6
C12 Sc12 C40 70.0(2) . 6
C23 Sc12 C40 66.1(2) 6 6
C10 Sc12 C40 42.49(18) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.393(7) .
C1 C2 1.418(7) .
C1 C5 1.463(7) .
C1 Sc3 2.453(5) .
C1 Sc12 2.674(5) .
C2 C3 1.434(7) .
C2 C12 1.461(7) .
C2 Sc12 2.556(5) .
C2 Sc3 2.758(5) .
C3 C15 1.418(7) .
C3 C4 1.444(9) .
C3 Sc3 2.719(6) .
C4 C18 1.388(9) .
C4 C5 1.444(7) .
C4 Sc3 2.284(5) .
C5 C6 1.389(8) .
C5 Sc3 2.129(5) .
C6 C20 1.396(8) .
C6 C7 1.501(8) .
C6 Sc3 2.233(6) .
C7 C8 1.234(8) .
C7 C33 1.604(8) .
C7 Sc3 2.754(5) .
C8 C9 1.426(8) .
C8 C35 1.437(7) .
C8 Sc56 2.689(6) .
C9 C10 1.481(7) .
C9 Sc56 2.446(6) .
C9 Sc12 2.582(5) .
C9 Sc3 2.878(5) .
C10 C11 1.443(7) .
C10 C37 1.456(6) .
C10 Sc56 2.177(6) .
C10 Sc12 2.303(5) .
C11 C12 1.394(7) .
C11 C39 1.483(6) .
C11 Sc12 2.090(5) .
C11 Sc56 2.512(6) .
C12 C13 1.373(7) .
C12 Sc12 2.250(5) .
C13 C30 1.451(7) 5_657
C13 C14 1.427(7) .
C13 Sc12 2.702(5) .
C14 C29 1.421(7) 5_657
C14 C15 1.403(7) .
C15 C16 1.401(7) .
C16 C17 1.457(8) .
C16 C27 1.459(6) .
C17 C18 1.380(8) .
C17 C25 1.510(8) .
C18 C19 1.464(8) .
C18 Sc3 2.536(6) .
C19 C20 1.394(8) .
C19 C23 1.450(8) .
C19 Sc12 2.508(5) 6
C19 Sc3 2.642(6) .
C20 C21 1.450(8) .
C20 Sc3 2.516(6) .
C20 Sc12 2.666(5) 6
C21 C32 1.333(9) .
C21 C22 1.508(8) .
C21 Sc12 2.411(6) 6
C22 C40 1.419(8) .
C22 C23 1.445(9) .
C22 Sc12 2.161(6) 6
C23 C24 1.400(8) .
C23 Sc12 2.254(6) 6
C24 C38 1.453(7) 5_657
C24 C25 1.409(9) .
C24 Sc12 2.500(6) 6
C25 C26 1.424(7) .
C26 C27 1.402(8) .
C26 C36 1.438(7) 5_657
C28 C34 1.432(6) .
C28 C29 1.432(8) .
C29 C31 1.396(8) .
C29 C14 1.421(7) 5_657
C30 C13 1.451(7) 5_657
C30 C40 1.409(9) .
C30 C31 1.500(8) .
C30 Sc12 2.851(6) 6
C31 C32 1.473(8) .
C32 C33 1.428(9) .
C33 C34 1.401(8) .
C34 C35 1.469(8) .
C35 C36 1.491(7) .
C35 Sc56 2.665(7) .
C36 C26 1.438(7) 5_657
C36 C37 1.480(7) .
C36 Sc56 2.408(7) .
C37 C38 1.419(7) .
C37 Sc56 2.148(6) .
C37 Sc12 2.705(5) .
C38 C24 1.453(7) 5_657
C38 C39 1.424(8) .
C38 Sc56 2.457(6) .
C38 Sc12 2.686(5) 2_657
C38 Sc12 2.760(5) .
C39 C40 1.397(8) 5_657
C39 Sc12 2.391(5) .
C39 Sc12 2.606(5) 2_657
C39 Sc56 2.635(6) .
C40 C39 1.397(8) 5_657
C40 Sc12 2.365(6) 6
C40 Sc12 2.873(6) 5_657
C1S C4S 1.380(5) 5_667
C1S C2S 1.404(4) .
C2S C4S 1.373(5) .
C2S C3S 1.501(6) .
C4S C1S 1.380(5) 5_667
C1T C2T 1.375(4) .
C1T C3T 1.405(4) 7_566
C2T C3T 1.382(4) .
C3T C1T 1.405(4) 7_566
C3T C4T 1.507(5) .
N1 Sc3 2.007(3) .
N1 Sc3 2.007(3) 5_657
N1 Sc4 2.016(3) .
N1 Sc4 2.016(3) 5_657
N1 Sc12 2.0229(13) .
N1 Sc12 2.0229(13) 5_657
N1 Sc12 2.0229(13) 6
N1 Sc12 2.0229(13) 2_657
N1 Sc56 2.029(4) .
N1 Sc56 2.029(4) 5_657
N1 Sc56 2.029(4) 2_657
N1 Sc56 2.029(4) 6
Sc12 C22 2.165(6) 6
Sc12 C23 2.255(6) 6
Sc12 C40 2.365(6) 6
Sc12 Sc12 1.985(3) 2_657
Sc12 Sc56 2.074(4) 2_657
Sc3 C4 2.284(5) 6
Sc3 C5 2.127(6) 6
Sc3 C6 2.234(6) 6
Sc3 Sc12 2.0353(18) .
Sc3 Sc12 2.0353(18) 6
Sc3 Sc56 2.248(4) 6
Sc3 Sc56 2.248(4) .
Sc4 C33 2.337(7) 6
Sc4 C35 2.603(6) 6
Sc4 C6 2.268(6) 6
Sc4 C8 2.306(6) 6
Sc4 Sc12 2.179(2) .
Sc4 Sc12 2.179(2) 6
Sc56 C21 2.250(7) 6
Sc56 C22 2.393(7) 6
Sc56 C30 2.349(7) 6
Sc56 C31 2.273(8) 6
Sc56 C32 2.250(8) 6
Sc56 C40 2.377(7) 6
Sc56 Sc12 2.074(4) 2_657
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C9 C1 C2 C3 145.3(5) . .
C5 C1 C2 C3 -2.7(5) . .
Sc3 C1 C2 C3 54.4(4) . .
Sc12 C1 C2 C3 99.0(4) . .
C9 C1 C2 C12 -1.2(7) . .
C5 C1 C2 C12 -149.3(4) . .
Sc3 C1 C2 C12 -92.1(4) . .
Sc12 C1 C2 C12 -47.6(4) . .
C9 C1 C2 Sc12 46.3(5) . .
C5 C1 C2 Sc12 -101.7(3) . .
Sc3 C1 C2 Sc12 -44.57(12) . .
C9 C1 C2 Sc3 90.9(5) . .
C5 C1 C2 Sc3 -57.1(3) . .
Sc12 C1 C2 Sc3 44.57(12) . .
C1 C2 C3 C15 -143.0(5) . .
C12 C2 C3 C15 4.1(7) . .
Sc12 C2 C3 C15 -59.8(6) . .
Sc3 C2 C3 C15 -94.1(5) . .
C1 C2 C3 C4 2.4(5) . .
C12 C2 C3 C4 149.5(4) . .
Sc12 C2 C3 C4 85.7(3) . .
Sc3 C2 C3 C4 51.3(3) . .
C1 C2 C3 Sc3 -48.9(3) . .
C12 C2 C3 Sc3 98.2(4) . .
Sc12 C2 C3 Sc3 34.38(18) . .
C15 C3 C4 C18 -1.7(7) . .
C2 C3 C4 C18 -147.5(4) . .
Sc3 C3 C4 C18 -83.0(4) . .
C15 C3 C4 C5 144.7(5) . .
C2 C3 C4 C5 -1.1(5) . .
Sc3 C3 C4 C5 63.4(3) . .
C15 C3 C4 Sc3 81.3(5) . .
C2 C3 C4 Sc3 -64.5(3) . .
C18 C4 C5 C6 4.8(7) . .
C3 C4 C5 C6 -142.7(5) . .
Sc3 C4 C5 C6 -62.5(4) . .
C18 C4 C5 C1 147.0(4) . .
C3 C4 C5 C1 -0.5(5) . .
Sc3 C4 C5 C1 79.7(3) . .
C18 C4 C5 Sc3 67.3(4) . .
C3 C4 C5 Sc3 -80.1(3) . .
C9 C1 C5 C6 -3.9(7) . .
C2 C1 C5 C6 146.1(5) . .
Sc3 C1 C5 C6 69.8(4) . .
Sc12 C1 C5 C6 73.2(5) . .
C9 C1 C5 C4 -148.2(4) . .
C2 C1 C5 C4 1.8(5) . .
Sc3 C1 C5 C4 -74.4(3) . .
Sc12 C1 C5 C4 -71.1(4) . .
C9 C1 C5 Sc3 -73.7(4) . .
C2 C1 C5 Sc3 76.3(3) . .
Sc12 C1 C5 Sc3 3.3(3) . .
C4 C5 C6 C20 -7.4(7) . .
C1 C5 C6 C20 -145.1(5) . .
Sc3 C5 C6 C20 -70.5(4) . .
C4 C5 C6 C7 146.8(4) . .
C1 C5 C6 C7 9.1(6) . .
Sc3 C5 C6 C7 83.7(4) . .
C4 C5 C6 Sc3 63.1(4) . .
C1 C5 C6 Sc3 -74.6(4) . .
C5 C6 C7 C8 -13.6(7) . .
C20 C6 C7 C8 138.4(6) . .
Sc3 C6 C7 C8 53.1(6) . .
C5 C6 C7 C33 -151.0(4) . .
C20 C6 C7 C33 0.9(7) . .
Sc3 C6 C7 C33 -84.3(4) . .
C5 C6 C7 Sc3 -66.7(4) . .
C20 C6 C7 Sc3 85.2(5) . .
C6 C7 C8 C9 9.7(8) . .
C33 C7 C8 C9 146.5(4) . .
Sc3 C7 C8 C9 50.1(4) . .
C6 C7 C8 C35 -137.9(5) . .
C33 C7 C8 C35 -1.0(6) . .
Sc3 C7 C8 C35 -97.5(4) . .
C6 C7 C8 Sc56 -59.7(6) . .
C33 C7 C8 Sc56 77.1(4) . .
Sc3 C7 C8 Sc56 -19.3(3) . .
C2 C1 C9 C8 -144.3(5) . .
C5 C1 C9 C8 -0.5(7) . .
Sc3 C1 C9 C8 -56.5(4) . .
Sc12 C1 C9 C8 -98.4(4) . .
C2 C1 C9 C10 5.1(7) . .
C5 C1 C9 C10 148.8(4) . .
Sc3 C1 C9 C10 92.8(4) . .
Sc12 C1 C9 C10 51.0(3) . .
C2 C1 C9 Sc56 -57.2(5) . .
C5 C1 C9 Sc56 86.6(4) . .
Sc3 C1 C9 Sc56 30.6(2) . .
Sc12 C1 C9 Sc56 -11.28(15) . .
C2 C1 C9 Sc12 -45.9(5) . .
C5 C1 C9 Sc12 97.9(4) . .
Sc3 C1 C9 Sc12 41.84(14) . .
C2 C1 C9 Sc3 -87.7(5) . .
C5 C1 C9 Sc3 56.0(4) . .
Sc12 C1 C9 Sc3 -41.84(14) . .
C7 C8 C9 C1 -2.0(7) . .
C35 C8 C9 C1 140.3(5) . .
Sc56 C8 C9 C1 95.3(4) . .
C7 C8 C9 C10 -151.4(4) . .
C35 C8 C9 C10 -9.2(7) . .
Sc56 C8 C9 C10 -54.1(4) . .
C7 C8 C9 Sc56 -97.3(4) . .
C35 C8 C9 Sc56 45.0(5) . .
C7 C8 C9 Sc12 -86.1(4) . .
C35 C8 C9 Sc12 56.2(6) . .
Sc56 C8 C9 Sc12 11.19(14) . .
C7 C8 C9 Sc3 -47.8(4) . .
C35 C8 C9 Sc3 94.5(5) . .
Sc56 C8 C9 Sc3 49.51(13) . .
C1 C9 C10 C11 -4.4(6) . .
C8 C9 C10 C11 146.5(4) . .
Sc56 C9 C10 C11 80.3(4) . .
Sc12 C9 C10 C11 54.8(3) . .
Sc3 C9 C10 C11 57.5(5) . .
C1 C9 C10 C37 -143.7(5) . .
C8 C9 C10 C37 7.2(7) . .
Sc56 C9 C10 C37 -59.0(4) . .
Sc12 C9 C10 C37 -84.5(4) . .
Sc3 C9 C10 C37 -81.7(5) . .
C1 C9 C10 Sc56 -84.7(4) . .
C8 C9 C10 Sc56 66.2(4) . .
Sc12 C9 C10 Sc56 -25.52(14) . .
Sc3 C9 C10 Sc56 -22.8(3) . .
C1 C9 C10 Sc12 -59.2(4) . .
C8 C9 C10 Sc12 91.7(4) . .
Sc56 C9 C10 Sc12 25.52(14) . .
Sc3 C9 C10 Sc12 2.8(2) . .
C37 C10 C11 C12 144.2(5) . .
C9 C10 C11 C12 0.1(7) . .
Sc56 C10 C11 C12 78.1(5) . .
Sc12 C10 C11 C12 65.6(4) . .
C37 C10 C11 C39 -0.2(5) . .
C9 C10 C11 C39 -144.3(4) . .
Sc56 C10 C11 C39 -66.3(3) . .
Sc12 C10 C11 C39 -78.8(3) . .
C37 C10 C11 Sc12 78.6(4) . .
C9 C10 C11 Sc12 -65.5(4) . .
Sc56 C10 C11 Sc12 12.51(15) . .
C37 C10 C11 Sc56 66.1(3) . .
C9 C10 C11 Sc56 -78.0(4) . .
Sc12 C10 C11 Sc56 -12.51(15) . .
C10 C11 C12 C13 -144.7(5) . .
C39 C11 C12 C13 -4.9(7) . .
Sc12 C11 C12 C13 -78.5(5) . .
Sc56 C11 C12 C13 -85.9(5) . .
C10 C11 C12 C2 3.7(7) . .
C39 C11 C12 C2 143.5(4) . .
Sc12 C11 C12 C2 70.0(4) . .
Sc56 C11 C12 C2 62.5(4) . .
C10 C11 C12 Sc12 -66.3(4) . .
C39 C11 C12 Sc12 73.5(4) . .
Sc56 C11 C12 Sc12 -7.45(13) . .
C1 C2 C12 C13 146.5(5) . .
C3 C2 C12 C13 1.3(7) . .
Sc12 C2 C12 C13 90.8(4) . .
Sc3 C2 C12 C13 80.0(5) . .
C1 C2 C12 C11 -3.2(6) . .
C3 C2 C12 C11 -148.4(5) . .
Sc12 C2 C12 C11 -59.0(4) . .
Sc3 C2 C12 C11 -69.7(4) . .
C1 C2 C12 Sc12 55.8(4) . .
C3 C2 C12 Sc12 -89.4(4) . .
Sc3 C2 C12 Sc12 -10.8(2) . .
C11 C12 C13 C14 143.6(5) . .
C2 C12 C13 C14 -4.4(7) . .
Sc12 C12 C13 C14 80.7(5) . .
C11 C12 C13 Sc12 62.9(4) . .
C2 C12 C13 Sc12 -85.1(4) . .
C12 C13 C14 C15 2.2(8) . .
Sc12 C13 C14 C15 59.2(5) . .
C13 C14 C15 C16 -145.5(5) . .
C13 C14 C15 C3 3.2(7) . .
C2 C3 C15 C16 144.2(5) . .
C4 C3 C15 C16 5.7(7) . .
Sc3 C3 C15 C16 63.4(4) . .
C2 C3 C15 C14 -6.3(7) . .
C4 C3 C15 C14 -144.8(5) . .
Sc3 C3 C15 C14 -87.1(4) . .
C14 C15 C16 C17 144.9(5) . .
C3 C15 C16 C17 -4.2(6) . .
C14 C15 C16 C27 1.6(7) . .
C3 C15 C16 C27 -147.6(4) . .
C15 C16 C17 C18 -1.1(7) . .
C27 C16 C17 C18 144.7(5) . .
C15 C16 C17 C25 -146.7(4) . .
C27 C16 C17 C25 -1.0(6) . .
C16 C17 C18 C4 5.1(7) . .
C25 C17 C18 C4 145.4(5) . .
C16 C17 C18 C19 -143.0(5) . .
C25 C17 C18 C19 -2.8(7) . .
C16 C17 C18 Sc3 -61.1(5) . .
C25 C17 C18 Sc3 79.2(5) . .
C5 C4 C18 C17 -148.2(5) . .
C3 C4 C18 C17 -3.7(7) . .
Sc3 C4 C18 C17 -90.8(4) . .
C5 C4 C18 C19 -0.9(6) . .
C3 C4 C18 C19 143.6(5) . .
Sc3 C4 C18 C19 56.5(4) . .
C5 C4 C18 Sc3 -57.4(3) . .
C3 C4 C18 Sc3 87.1(4) . .
C17 C18 C19 C20 147.3(5) . .
C4 C18 C19 C20 0.0(7) . .
Sc3 C18 C19 C20 49.8(4) . .
C17 C18 C19 C23 -2.3(8) . .
C4 C18 C19 C23 -149.6(5) . .
Sc3 C18 C19 C23 -99.8(5) . .
C17 C18 C19 Sc12 62.1(5) . 6
C4 C18 C19 Sc12 -85.2(4) . 6
Sc3 C18 C19 Sc12 -35.39(19) . 6
C17 C18 C19 Sc3 97.5(4) . .
C4 C18 C19 Sc3 -49.8(4) . .
C23 C19 C20 C6 149.9(5) . .
C18 C19 C20 C6 -2.8(8) . .
Sc12 C19 C20 C6 94.0(5) 6 .
Sc3 C19 C20 C6 47.2(4) . .
C23 C19 C20 C21 3.8(6) . .
C18 C19 C20 C21 -148.9(5) . .
Sc12 C19 C20 C21 -52.1(4) 6 .
Sc3 C19 C20 C21 -98.9(4) . .
C23 C19 C20 Sc3 102.7(4) . .
C18 C19 C20 Sc3 -50.0(4) . .
Sc12 C19 C20 Sc3 46.82(11) 6 .
C23 C19 C20 Sc12 55.9(4) . 6
C18 C19 C20 Sc12 -96.8(4) . 6
Sc3 C19 C20 Sc12 -46.82(11) . 6
C5 C6 C20 C19 6.3(7) . .
C7 C6 C20 C19 -144.4(5) . .
Sc3 C6 C20 C19 -54.7(5) . .
C5 C6 C20 C21 147.5(5) . .
C7 C6 C20 C21 -3.2(8) . .
Sc3 C6 C20 C21 86.6(5) . .
C5 C6 C20 Sc3 61.0(4) . .
C7 C6 C20 Sc3 -89.7(5) . .
C5 C6 C20 Sc12 79.5(5) . 6
C7 C6 C20 Sc12 -71.2(6) . 6
Sc3 C6 C20 Sc12 18.5(3) . 6
C19 C20 C21 C32 148.9(5) . .
C6 C20 C21 C32 2.5(8) . .
Sc3 C20 C21 C32 66.6(6) . .
Sc12 C20 C21 C32 94.2(5) 6 .
C19 C20 C21 C22 -2.8(6) . .
C6 C20 C21 C22 -149.2(5) . .
Sc3 C20 C21 C22 -85.0(4) . .
Sc12 C20 C21 C22 -57.4(3) 6 .
C19 C20 C21 Sc12 54.6(4) . 6
C6 C20 C21 Sc12 -91.7(5) . 6
Sc3 C20 C21 Sc12 -27.6(2) . 6
C32 C21 C22 C40 -7.8(9) . .
C20 C21 C22 C40 143.9(5) . .
Sc12 C21 C22 C40 72.4(5) 6 .
C32 C21 C22 C23 -150.8(6) . .
C20 C21 C22 C23 0.8(6) . .
Sc12 C21 C22 C23 -70.7(4) 6 .
C32 C21 C22 Sc12 -80.1(6) . 6
C20 C21 C22 Sc12 71.5(4) . 6
C40 C22 C23 C24 1.4(9) . .
C21 C22 C23 C24 142.3(5) . .
Sc12 C22 C23 C24 67.5(5) 6 .
C40 C22 C23 C19 -139.4(6) . .
C21 C22 C23 C19 1.4(6) . .
Sc12 C22 C23 C19 -73.3(4) 6 .
C40 C22 C23 Sc12 -66.1(5) . 6
C21 C22 C23 Sc12 74.8(4) . 6
C20 C19 C23 C24 -143.5(5) . .
C18 C19 C23 C24 8.3(8) . .
Sc12 C19 C23 C24 -76.9(5) 6 .
Sc3 C19 C23 C24 -68.9(6) . .
C20 C19 C23 C22 -3.4(6) . .
C18 C19 C23 C22 148.5(5) . .
Sc12 C19 C23 C22 63.3(4) 6 .
Sc3 C19 C23 C22 71.2(5) . .
C20 C19 C23 Sc12 -66.6(4) . 6
C18 C19 C23 Sc12 85.3(5) . 6
Sc3 C19 C23 Sc12 8.0(3) . 6
C22 C23 C24 C25 -144.6(5) . .
C19 C23 C24 C25 -8.7(8) . .
Sc12 C23 C24 C25 -85.3(5) 6 .
C22 C23 C24 Sc12 -59.3(5) . 6
C19 C23 C24 Sc12 76.6(5) . 6
C23 C24 C25 C26 146.0(6) . .
Sc12 C24 C25 C26 81.6(6) 6 .
C23 C24 C25 C17 3.7(8) . .
Sc12 C24 C25 C17 -60.7(5) 6 .
C18 C17 C25 C24 2.3(8) . .
C16 C17 C25 C24 148.8(5) . .
C18 C17 C25 C26 -146.8(5) . .
C16 C17 C25 C26 -0.2(6) . .
C24 C25 C26 C27 -145.5(6) . .
C17 C25 C26 C27 1.4(6) . .
C25 C26 C27 C16 -1.9(6) . .
C15 C16 C27 C26 148.2(5) . .
C17 C16 C27 C26 1.7(5) . .
C34 C28 C29 C31 6.6(8) . .
C28 C29 C31 C32 -1.2(9) . .
C28 C29 C31 C30 145.4(5) . .
C40 C30 C31 C29 -149.2(6) . .
Sc12 C30 C31 C29 -103.5(4) 6 .
C40 C30 C31 C32 -1.0(8) . .
Sc12 C30 C31 C32 44.8(5) 6 .
C20 C21 C32 C33 0.5(8) . .
C22 C21 C32 C33 148.3(6) . .
Sc12 C21 C32 C33 87.1(5) 6 .
C20 C21 C32 C31 -143.9(6) . .
C22 C21 C32 C31 4.0(9) . .
Sc12 C21 C32 C31 -57.2(6) 6 .
C29 C31 C32 C21 143.0(6) . .
C30 C31 C32 C21 0.3(8) . .
C29 C31 C32 C33 -3.5(8) . .
C30 C31 C32 C33 -146.2(5) . .
C21 C32 C33 C34 -144.6(6) . .
C31 C32 C33 C34 2.0(8) . .
C21 C32 C33 C7 -2.8(8) . .
C31 C32 C33 C7 143.8(5) . .
C8 C7 C33 C34 1.4(6) . .
C6 C7 C33 C34 148.5(4) . .
Sc3 C7 C33 C34 94.5(4) . .
C8 C7 C33 C32 -145.1(6) . .
C6 C7 C33 C32 2.1(7) . .
Sc3 C7 C33 C32 -52.0(5) . .
C32 C33 C34 C28 4.6(9) . .
C7 C33 C34 C28 -143.8(5) . .
C32 C33 C34 C35 147.3(5) . .
C7 C33 C34 C35 -1.0(5) . .
C29 C28 C34 C33 -8.6(8) . .
C29 C28 C34 C35 -147.8(5) . .
C7 C8 C35 C34 0.4(6) . .
C9 C8 C35 C34 -143.6(5) . .
Sc56 C8 C35 C34 -101.8(4) . .
C7 C8 C35 C36 149.8(5) . .
C9 C8 C35 C36 5.8(8) . .
Sc56 C8 C35 C36 47.6(4) . .
C7 C8 C35 Sc56 102.2(4) . .
C9 C8 C35 Sc56 -41.8(5) . .
C33 C34 C35 C8 0.5(5) . .
C28 C34 C35 C8 148.8(4) . .
C33 C34 C35 C36 -148.1(5) . .
C28 C34 C35 C36 0.3(7) . .
C33 C34 C35 Sc56 -79.5(4) . .
C28 C34 C35 Sc56 68.8(5) . .
C8 C35 C36 C37 0.0(7) . .
C34 C35 C36 C37 145.9(5) . .
Sc56 C35 C36 C37 52.8(4) . .
C8 C35 C36 Sc56 -52.8(4) . .
C34 C35 C36 Sc56 93.1(4) . .
C11 C10 C37 C38 0.4(6) . .
C9 C10 C37 C38 142.4(5) . .
Sc56 C10 C37 C38 77.4(4) . .
Sc12 C10 C37 C38 61.3(4) . .
C11 C10 C37 C36 -144.1(4) . .
C9 C10 C37 C36 -2.1(7) . .
Sc56 C10 C37 C36 -67.2(4) . .
Sc12 C10 C37 C36 -83.3(4) . .
C11 C10 C37 Sc56 -77.0(4) . .
C9 C10 C37 Sc56 65.0(4) . .
Sc12 C10 C37 Sc56 -16.11(16) . .
C11 C10 C37 Sc12 -60.9(3) . .
C9 C10 C37 Sc12 81.1(4) . .
Sc56 C10 C37 Sc12 16.11(16) . .
C35 C36 C37 C38 -141.8(5) . .
Sc56 C36 C37 C38 -78.0(4) . .
C35 C36 C37 C10 -1.6(7) . .
Sc56 C36 C37 C10 62.2(4) . .
C35 C36 C37 Sc56 -63.7(4) . .
C35 C36 C37 Sc12 -60.8(4) . .
Sc56 C36 C37 Sc12 2.99(12) . .
C10 C37 C38 C39 -0.5(5) . .
C36 C37 C38 C39 143.9(5) . .
Sc56 C37 C38 C39 67.8(4) . .
Sc12 C37 C38 C39 49.5(3) . .
C10 C37 C38 Sc56 -68.3(3) . .
C36 C37 C38 Sc56 76.0(4) . .
Sc12 C37 C38 Sc56 -18.34(13) . .
C10 C37 C38 Sc12 -75.8(4) . 2_657
C36 C37 C38 Sc12 68.5(5) . 2_657
Sc56 C37 C38 Sc12 -7.5(3) . 2_657
Sc12 C37 C38 Sc12 -25.83(19) . 2_657
C10 C37 C38 Sc12 -50.0(3) . .
C36 C37 C38 Sc12 94.4(4) . .
Sc56 C37 C38 Sc12 18.34(13) . .
C37 C38 C39 C11 0.4(5) . .
Sc56 C38 C39 C11 55.1(4) . .
Sc12 C38 C39 C11 103.0(4) 2_657 .
Sc12 C38 C39 C11 57.4(3) . .
C37 C38 C39 Sc12 -57.0(4) . .
Sc56 C38 C39 Sc12 -2.32(14) . .
Sc12 C38 C39 Sc12 45.58(10) 2_657 .
C37 C38 C39 Sc12 -102.6(4) . 2_657
Sc56 C38 C39 Sc12 -47.91(12) . 2_657
Sc12 C38 C39 Sc12 -45.58(10) . 2_657
C37 C38 C39 Sc56 -54.7(3) . .
Sc12 C38 C39 Sc56 47.91(12) 2_657 .
Sc12 C38 C39 Sc56 2.32(14) . .
C12 C11 C39 C38 -147.6(5) . .
C10 C11 C39 C38 -0.1(5) . .
Sc12 C11 C39 C38 -76.6(4) . .
Sc56 C11 C39 C38 -54.1(4) . .
C12 C11 C39 Sc12 -71.0(4) . .
C10 C11 C39 Sc12 76.5(3) . .
Sc56 C11 C39 Sc12 22.49(13) . .
C12 C11 C39 Sc12 -65.3(5) . 2_657
C10 C11 C39 Sc12 82.2(4) . 2_657
Sc12 C11 C39 Sc12 5.8(2) . 2_657
Sc56 C11 C39 Sc12 28.2(2) . 2_657
C12 C11 C39 Sc56 -93.5(5) . .
C10 C11 C39 Sc56 54.0(3) . .
Sc12 C11 C39 Sc56 -22.49(13) . .
C31 C30 C40 C22 -2.9(9) . .
Sc12 C30 C40 C22 -62.5(5) 6 .
C31 C30 C40 Sc12 59.7(5) . 6
C31 C30 C40 Sc12 99.9(5) . 5_657
Sc12 C30 C40 Sc12 40.24(14) 6 5_657
C23 C22 C40 C30 143.0(6) . .
C21 C22 C40 C30 7.0(9) . .
Sc12 C22 C40 C30 79.5(6) 6 .
C23 C22 C40 Sc12 63.5(5) . 6
C21 C22 C40 Sc12 -72.5(5) . 6
C23 C22 C40 Sc12 56.6(6) . 5_657
C21 C22 C40 Sc12 -79.4(6) . 5_657
Sc12 C22 C40 Sc12 -6.9(3) 6 5_657
C4S C1S C2S C4S 0.000(2) 5_667 .
C4S C1S C2S C3S 180.000(1) 5_667 .
C1S C2S C4S C1S 0.000(2) . 5_667
C3S C2S C4S C1S 180.000(1) . 5_667
C3T C1T C2T C3T -1.1(4) 7_566 .
C1T C2T C3T C1T 1.1(4) . 7_566
C1T C2T C3T C4T -179.9(3) . .
Sc3 N1 Sc3 Sc12 87.8(4) 5_657 .
Sc4 N1 Sc3 Sc12 87.84(8) . .
Sc4 N1 Sc3 Sc12 -92.16(8) 5_657 .
Sc12 N1 Sc3 Sc12 180.0 5_657 .
Sc12 N1 Sc3 Sc12 175.68(15) 6 .
Sc12 N1 Sc3 Sc12 -4.32(15) 2_657 .
Sc56 N1 Sc3 Sc12 30.54(15) . .
Sc56 N1 Sc3 Sc12 -149.46(15) 5_657 .
Sc56 N1 Sc3 Sc12 -34.86(18) 2_657 .
Sc56 N1 Sc3 Sc12 145.14(18) 6 .
Sc3 N1 Sc3 Sc12 -87.8(3) 5_657 6
Sc4 N1 Sc3 Sc12 -87.84(8) . 6
Sc4 N1 Sc3 Sc12 92.16(8) 5_657 6
Sc12 N1 Sc3 Sc12 -175.68(15) . 6
Sc12 N1 Sc3 Sc12 4.32(15) 5_657 6
Sc12 N1 Sc3 Sc12 180.0 2_657 6
Sc56 N1 Sc3 Sc12 -145.14(18) . 6
Sc56 N1 Sc3 Sc12 34.86(18) 5_657 6
Sc56 N1 Sc3 Sc12 149.46(15) 2_657 6
Sc56 N1 Sc3 Sc12 -30.54(15) 6 6
Sc3 N1 Sc3 C5 72.5(15) 5_657 .
Sc4 N1 Sc3 C5 72.5(12) . .
Sc4 N1 Sc3 C5 -107.5(12) 5_657 .
Sc12 N1 Sc3 C5 -15.3(12) . .
Sc12 N1 Sc3 C5 164.7(12) 5_657 .
Sc12 N1 Sc3 C5 160.3(13) 6 .
Sc12 N1 Sc3 C5 -19.7(13) 2_657 .
Sc56 N1 Sc3 C5 15.2(12) . .
Sc56 N1 Sc3 C5 -164.8(12) 5_657 .
Sc56 N1 Sc3 C5 -50.2(12) 2_657 .
Sc56 N1 Sc3 C5 129.8(12) 6 .
Sc3 N1 Sc3 C6 -24.1(3) 5_657 .
Sc4 N1 Sc3 C6 -24.1(3) . .
Sc4 N1 Sc3 C6 155.9(3) 5_657 .
Sc12 N1 Sc3 C6 -112.0(3) . .
Sc12 N1 Sc3 C6 68.0(3) 5_657 .
Sc12 N1 Sc3 C6 63.7(3) 6 .
Sc12 N1 Sc3 C6 -116.3(3) 2_657 .
Sc56 N1 Sc3 C6 -81.4(3) . .
Sc56 N1 Sc3 C6 98.6(3) 5_657 .
Sc56 N1 Sc3 C6 -146.8(3) 2_657 .
Sc56 N1 Sc3 C6 33.2(3) 6 .
Sc3 N1 Sc3 Sc56 57.3(4) 5_657 .
Sc4 N1 Sc3 Sc56 57.30(15) . .
Sc4 N1 Sc3 Sc56 -122.70(15) 5_657 .
Sc12 N1 Sc3 Sc56 -30.54(15) . .
Sc12 N1 Sc3 Sc56 149.46(15) 5_657 .
Sc12 N1 Sc3 Sc56 145.14(18) 6 .
Sc12 N1 Sc3 Sc56 -34.86(18) 2_657 .
Sc56 N1 Sc3 Sc56 180.0 5_657 .
Sc56 N1 Sc3 Sc56 -65.4(3) 2_657 .
Sc56 N1 Sc3 Sc56 114.6(3) 6 .
Sc3 N1 Sc3 Sc56 -57.3(3) 5_657 6
Sc4 N1 Sc3 Sc56 -57.30(15) . 6
Sc4 N1 Sc3 Sc56 122.70(15) 5_657 6
Sc12 N1 Sc3 Sc56 -145.14(18) . 6
Sc12 N1 Sc3 Sc56 34.86(18) 5_657 6
Sc12 N1 Sc3 Sc56 30.54(15) 6 6
Sc12 N1 Sc3 Sc56 -149.46(15) 2_657 6
Sc56 N1 Sc3 Sc56 -114.6(3) . 6
Sc56 N1 Sc3 Sc56 65.4(3) 5_657 6
Sc56 N1 Sc3 Sc56 180.0 2_657 6
Sc3 N1 Sc3 C4 174.9(5) 5_657 .
Sc4 N1 Sc3 C4 174.9(4) . .
Sc4 N1 Sc3 C4 -5.1(4) 5_657 .
Sc12 N1 Sc3 C4 87.1(4) . .
Sc12 N1 Sc3 C4 -92.9(4) 5_657 .
Sc12 N1 Sc3 C4 -97.2(4) 6 .
Sc12 N1 Sc3 C4 82.8(4) 2_657 .
Sc56 N1 Sc3 C4 117.6(4) . .
Sc56 N1 Sc3 C4 -62.4(4) 5_657 .
Sc56 N1 Sc3 C4 52.2(4) 2_657 .
Sc56 N1 Sc3 C4 -127.8(4) 6 .
Sc3 N1 Sc3 C1 80.1(5) 5_657 .
Sc4 N1 Sc3 C1 80.1(3) . .
Sc4 N1 Sc3 C1 -99.9(3) 5_657 .
Sc12 N1 Sc3 C1 -7.7(2) . .
Sc12 N1 Sc3 C1 172.3(2) 5_657 .
Sc12 N1 Sc3 C1 168.0(3) 6 .
Sc12 N1 Sc3 C1 -12.0(3) 2_657 .
Sc56 N1 Sc3 C1 22.8(3) . .
Sc56 N1 Sc3 C1 -157.2(3) 5_657 .
Sc56 N1 Sc3 C1 -42.6(3) 2_657 .
Sc56 N1 Sc3 C1 137.4(3) 6 .
Sc3 N1 Sc3 C20 -67.3(2) 5_657 .
Sc4 N1 Sc3 C20 -67.3(2) . .
Sc4 N1 Sc3 C20 112.7(2) 5_657 .
Sc12 N1 Sc3 C20 -155.1(3) . .
Sc12 N1 Sc3 C20 24.9(3) 5_657 .
Sc12 N1 Sc3 C20 20.6(2) 6 .
Sc12 N1 Sc3 C20 -159.4(2) 2_657 .
Sc56 N1 Sc3 C20 -124.6(3) . .
Sc56 N1 Sc3 C20 55.4(3) 5_657 .
Sc56 N1 Sc3 C20 170.0(3) 2_657 .
Sc56 N1 Sc3 C20 -10.0(3) 6 .
Sc3 N1 Sc3 C18 -143.9(3) 5_657 .
Sc4 N1 Sc3 C18 -143.9(2) . .
Sc4 N1 Sc3 C18 36.1(2) 5_657 .
Sc12 N1 Sc3 C18 128.2(2) . .
Sc12 N1 Sc3 C18 -51.8(2) 5_657 .
Sc12 N1 Sc3 C18 -56.08(18) 6 .
Sc12 N1 Sc3 C18 123.92(18) 2_657 .
Sc56 N1 Sc3 C18 158.8(3) . .
Sc56 N1 Sc3 C18 -21.2(3) 5_657 .
Sc56 N1 Sc3 C18 93.4(2) 2_657 .
Sc56 N1 Sc3 C18 -86.6(2) 6 .
Sc3 N1 Sc3 C19 -104.6(2) 5_657 .
Sc4 N1 Sc3 C19 -104.6(2) . .
Sc4 N1 Sc3 C19 75.4(2) 5_657 .
Sc12 N1 Sc3 C19 167.5(3) . .
Sc12 N1 Sc3 C19 -12.5(3) 5_657 .
Sc12 N1 Sc3 C19 -16.78(19) 6 .
Sc12 N1 Sc3 C19 163.22(19) 2_657 .
Sc56 N1 Sc3 C19 -161.9(3) . .
Sc56 N1 Sc3 C19 18.1(3) 5_657 .
Sc56 N1 Sc3 C19 132.7(2) 2_657 .
Sc56 N1 Sc3 C19 -47.3(2) 6 .
C6 C5 Sc3 N1 -112.4(12) . .
C4 C5 Sc3 N1 117.5(12) . .
C1 C5 Sc3 N1 9.6(14) . .
C6 C5 Sc3 Sc12 -126.4(3) . .
C4 C5 Sc3 Sc12 103.5(4) . .
C1 C5 Sc3 Sc12 -4.4(4) . .
C6 C5 Sc3 Sc12 45.0(4) . 6
C4 C5 Sc3 Sc12 -85.2(4) . 6
C1 C5 Sc3 Sc12 166.9(3) . 6
C4 C5 Sc3 C6 -130.1(5) . .
C1 C5 Sc3 C6 121.9(5) . .
C6 C5 Sc3 Sc56 -98.7(4) . .
C4 C5 Sc3 Sc56 131.2(4) . .
C1 C5 Sc3 Sc56 23.2(4) . .
C6 C5 Sc3 Sc56 10.4(4) . 6
C4 C5 Sc3 Sc56 -119.7(4) . 6
C1 C5 Sc3 Sc56 132.3(3) . 6
C6 C5 Sc3 C4 130.1(5) . .
C1 C5 Sc3 C4 -107.9(5) . .
C6 C5 Sc3 C1 -121.9(5) . .
C4 C5 Sc3 C1 107.9(5) . .
C6 C5 Sc3 C20 32.1(3) . .
C4 C5 Sc3 C20 -98.0(4) . .
C1 C5 Sc3 C20 154.1(4) . .
C6 C5 Sc3 C18 99.8(4) . .
C4 C5 Sc3 C18 -30.3(4) . .
C1 C5 Sc3 C18 -138.2(4) . .
C6 C5 Sc3 C19 65.0(3) . .
C4 C5 Sc3 C19 -65.1(4) . .
C1 C5 Sc3 C19 -173.1(4) . .
C5 C6 Sc3 N1 160.7(3) . .
C20 C6 Sc3 N1 -76.6(4) . .
C7 C6 Sc3 N1 47.8(5) . .
C5 C6 Sc3 Sc12 71.5(4) . .
C20 C6 Sc3 Sc12 -165.8(3) . .
C7 C6 Sc3 Sc12 -41.3(4) . .
C5 C6 Sc3 Sc12 -146.9(3) . 6
C20 C6 Sc3 Sc12 -24.2(4) . 6
C7 C6 Sc3 Sc12 100.3(3) . 6
C20 C6 Sc3 C5 122.7(5) . .
C7 C6 Sc3 C5 -112.9(5) . .
C5 C6 Sc3 Sc56 97.2(3) . .
C20 C6 Sc3 Sc56 -140.1(3) . .
C7 C6 Sc3 Sc56 -15.7(4) . .
C5 C6 Sc3 Sc56 -172.1(3) . 6
C20 C6 Sc3 Sc56 -49.4(4) . 6
C7 C6 Sc3 Sc56 75.1(4) . 6
C5 C6 Sc3 C4 -30.7(3) . .
C20 C6 Sc3 C4 91.9(4) . .
C7 C6 Sc3 C4 -143.6(4) . .
C5 C6 Sc3 C1 34.4(3) . .
C20 C6 Sc3 C1 157.1(4) . .
C7 C6 Sc3 C1 -78.5(4) . .
C5 C6 Sc3 C20 -122.7(5) . .
C7 C6 Sc3 C20 124.5(5) . .
C5 C6 Sc3 C18 -65.1(3) . .
C20 C6 Sc3 C18 57.5(4) . .
C7 C6 Sc3 C18 -178.0(4) . .
C5 C6 Sc3 C19 -97.6(4) . .
C20 C6 Sc3 C19 25.1(3) . .
C7 C6 Sc3 C19 149.5(4) . .
C18 C4 Sc3 N1 73.6(5) . .
C5 C4 Sc3 N1 -161.4(2) . .
C3 C4 Sc3 N1 -47.4(5) . .
C18 C4 Sc3 Sc12 143.6(3) . .
C5 C4 Sc3 Sc12 -91.5(3) . .
C3 C4 Sc3 Sc12 22.6(4) . .
C18 C4 Sc3 Sc12 -4.0(4) . 6
C5 C4 Sc3 Sc12 120.9(3) . 6
C3 C4 Sc3 Sc12 -125.0(4) . 6
C18 C4 Sc3 C5 -124.9(5) . .
C3 C4 Sc3 C5 114.1(5) . .
C18 C4 Sc3 C6 -94.9(4) . .
C5 C4 Sc3 C6 30.0(3) . .
C3 C4 Sc3 C6 144.1(4) . .
C18 C4 Sc3 Sc56 164.6(4) . .
C5 C4 Sc3 Sc56 -70.4(4) . .
C3 C4 Sc3 Sc56 43.6(4) . .
C18 C4 Sc3 Sc56 -26.4(5) . 6
C5 C4 Sc3 Sc56 98.6(5) . 6
C3 C4 Sc3 Sc56 -147.4(4) . 6
C18 C4 Sc3 C1 -166.4(4) . .
C5 C4 Sc3 C1 -41.4(3) . .
C3 C4 Sc3 C1 72.6(4) . .
C18 C4 Sc3 C20 -59.5(3) . .
C5 C4 Sc3 C20 65.5(3) . .
C3 C4 Sc3 C20 179.5(4) . .
C5 C4 Sc3 C18 124.9(5) . .
C3 C4 Sc3 C18 -121.0(4) . .
C18 C4 Sc3 C19 -28.0(3) . .
C5 C4 Sc3 C19 96.9(4) . .
C3 C4 Sc3 C19 -149.0(4) . .
C9 C1 Sc3 N1 -53.3(4) . .
C2 C1 Sc3 N1 72.1(4) . .
C5 C1 Sc3 N1 -177.4(4) . .
Sc12 C1 Sc3 N1 7.0(2) . .
C9 C1 Sc3 Sc12 -60.3(3) . .
C2 C1 Sc3 Sc12 65.1(3) . .
C5 C1 Sc3 Sc12 175.6(4) . .
C9 C1 Sc3 Sc12 84.4(8) . 6
C2 C1 Sc3 Sc12 -150.1(7) . 6
C5 C1 Sc3 Sc12 -39.6(8) . 6
Sc12 C1 Sc3 Sc12 144.8(8) . 6
C9 C1 Sc3 C5 124.1(5) . .
C2 C1 Sc3 C5 -110.5(4) . .
Sc12 C1 Sc3 C5 -175.6(4) . .
C9 C1 Sc3 C6 89.1(4) . .
C2 C1 Sc3 C6 -145.5(4) . .
C5 C1 Sc3 C6 -35.0(3) . .
Sc12 C1 Sc3 C6 149.4(2) . .
C9 C1 Sc3 Sc56 -34.0(3) . .
C2 C1 Sc3 Sc56 91.4(3) . .
C5 C1 Sc3 Sc56 -158.1(4) . .
Sc12 C1 Sc3 Sc56 26.31(13) . .
C9 C1 Sc3 Sc56 37.1(5) . 6
C2 C1 Sc3 Sc56 162.6(3) . 6
C5 C1 Sc3 Sc56 -86.9(4) . 6
Sc12 C1 Sc3 Sc56 97.5(3) . 6
C9 C1 Sc3 C4 167.4(4) . .
C2 C1 Sc3 C4 -67.1(3) . .
C5 C1 Sc3 C4 43.4(3) . .
Sc12 C1 Sc3 C4 -132.2(2) . .
C9 C1 Sc3 C20 101.5(3) . .
C2 C1 Sc3 C20 -133.0(3) . .
C5 C1 Sc3 C20 -22.5(4) . .
Sc12 C1 Sc3 C20 161.9(2) . .
C9 C1 Sc3 C18 160.1(3) . .
C2 C1 Sc3 C18 -74.5(3) . .
C5 C1 Sc3 C18 36.0(3) . .
Sc12 C1 Sc3 C18 -139.6(2) . .
C9 C1 Sc3 C19 130.9(3) . .
C2 C1 Sc3 C19 -103.7(3) . .
C5 C1 Sc3 C19 6.8(4) . .
Sc12 C1 Sc3 C19 -168.8(2) . .
C19 C20 Sc3 N1 -88.7(4) . .
C6 C20 Sc3 N1 136.0(4) . .
C21 C20 Sc3 N1 16.4(5) . .
Sc12 C20 Sc3 N1 -18.81(19) 6 .
C19 C20 Sc3 Sc12 166.9(4) . .
C6 C20 Sc3 Sc12 31.5(7) . .
C21 C20 Sc3 Sc12 -88.0(6) . .
Sc12 C20 Sc3 Sc12 -123.3(5) 6 .
C19 C20 Sc3 Sc12 -69.9(3) . 6
C6 C20 Sc3 Sc12 154.8(4) . 6
C21 C20 Sc3 Sc12 35.2(4) . 6
C19 C20 Sc3 C5 99.8(4) . .
C6 C20 Sc3 C5 -35.5(4) . .
C21 C20 Sc3 C5 -155.0(5) . .
Sc12 C20 Sc3 C5 169.7(3) 6 .
C19 C20 Sc3 C6 135.3(5) . .
C21 C20 Sc3 C6 -119.6(6) . .
Sc12 C20 Sc3 C6 -154.8(4) 6 .
C19 C20 Sc3 Sc56 -167.2(3) . .
C6 C20 Sc3 Sc56 57.5(4) . .
C21 C20 Sc3 Sc56 -62.1(5) . .
Sc12 C20 Sc3 Sc56 -97.4(2) 6 .
C19 C20 Sc3 Sc56 -97.4(3) . 6
C6 C20 Sc3 Sc56 127.3(4) . 6
C21 C20 Sc3 Sc56 7.7(4) . 6
Sc12 C20 Sc3 Sc56 -27.53(14) 6 6
C19 C20 Sc3 C4 60.0(3) . .
C6 C20 Sc3 C4 -75.3(4) . .
C21 C20 Sc3 C4 165.1(4) . .
Sc12 C20 Sc3 C4 129.9(2) 6 .
C19 C20 Sc3 C1 114.9(3) . .
C6 C20 Sc3 C1 -20.4(4) . .
C21 C20 Sc3 C1 -140.0(4) . .
Sc12 C20 Sc3 C1 -175.2(2) 6 .
C19 C20 Sc3 C18 26.7(3) . .
C6 C20 Sc3 C18 -108.6(4) . .
C21 C20 Sc3 C18 131.8(4) . .
Sc12 C20 Sc3 C18 96.6(2) 6 .
C6 C20 Sc3 C19 -135.3(5) . .
C21 C20 Sc3 C19 105.1(5) . .
Sc12 C20 Sc3 C19 69.9(3) 6 .
C17 C18 Sc3 N1 -23.7(5) . .
C4 C18 Sc3 N1 -137.4(3) . .
C19 C18 Sc3 N1 90.9(3) . .
C17 C18 Sc3 Sc12 60.5(5) . .
C4 C18 Sc3 Sc12 -53.1(4) . .
C19 C18 Sc3 Sc12 175.2(3) . .
C17 C18 Sc3 Sc12 -69.9(4) . 6
C4 C18 Sc3 Sc12 176.5(3) . 6
C19 C18 Sc3 Sc12 44.8(3) . 6
C17 C18 Sc3 C5 148.5(5) . .
C4 C18 Sc3 C5 34.9(3) . .
C19 C18 Sc3 C5 -96.8(3) . .
C17 C18 Sc3 C6 -173.2(4) . .
C4 C18 Sc3 C6 73.1(3) . .
C19 C18 Sc3 C6 -58.6(3) . .
C17 C18 Sc3 Sc56 73.6(8) . .
C4 C18 Sc3 Sc56 -40.1(8) . .
C19 C18 Sc3 Sc56 -171.8(7) . .
C17 C18 Sc3 Sc56 -84.5(4) . 6
C4 C18 Sc3 Sc56 161.8(3) . 6
C19 C18 Sc3 Sc56 30.1(3) . 6
C17 C18 Sc3 C4 113.7(5) . .
C19 C18 Sc3 C4 -131.7(5) . .
C17 C18 Sc3 C1 125.3(4) . .
C4 C18 Sc3 C1 11.6(3) . .
C19 C18 Sc3 C1 -120.1(3) . .
C17 C18 Sc3 C20 -140.1(4) . .
C4 C18 Sc3 C20 106.2(4) . .
C19 C18 Sc3 C20 -25.5(3) . .
C17 C18 Sc3 C19 -114.6(5) . .
C4 C18 Sc3 C19 131.7(5) . .
C20 C19 Sc3 N1 113.2(3) . .
C23 C19 Sc3 N1 6.5(5) . .
C18 C19 Sc3 N1 -112.0(3) . .
Sc12 C19 Sc3 N1 16.26(18) 6 .
C20 C19 Sc3 Sc12 -152.8(8) . .
C23 C19 Sc3 Sc12 100.5(9) . .
C18 C19 Sc3 Sc12 -17.9(10) . .
Sc12 C19 Sc3 Sc12 110.3(9) 6 .
C20 C19 Sc3 Sc12 96.9(3) . 6
C23 C19 Sc3 Sc12 -9.8(4) . 6
C18 C19 Sc3 Sc12 -128.2(3) . 6
C20 C19 Sc3 C5 -66.2(4) . .
C23 C19 Sc3 C5 -172.9(5) . .
C18 C19 Sc3 C5 68.6(3) . .
Sc12 C19 Sc3 C5 -163.1(3) 6 .
C20 C19 Sc3 C6 -26.8(3) . .
C23 C19 Sc3 C6 -133.5(5) . .
C18 C19 Sc3 C6 108.0(4) . .
Sc12 C19 Sc3 C6 -123.7(2) 6 .
C20 C19 Sc3 Sc56 35.7(8) . .
C23 C19 Sc3 Sc56 -71.0(9) . .
C18 C19 Sc3 Sc56 170.6(7) . .
Sc12 C19 Sc3 Sc56 -61.2(7) 6 .
C20 C19 Sc3 Sc56 74.4(3) . 6
C23 C19 Sc3 Sc56 -32.3(4) . 6
C18 C19 Sc3 Sc56 -150.7(3) . 6
Sc12 C19 Sc3 Sc56 -22.51(14) 6 6
C20 C19 Sc3 C4 -106.7(4) . .
C23 C19 Sc3 C4 146.6(5) . .
C18 C19 Sc3 C4 28.2(3) . .
Sc12 C19 Sc3 C4 156.4(2) 6 .
C20 C19 Sc3 C1 -70.5(4) . .
C23 C19 Sc3 C1 -177.2(4) . .
C18 C19 Sc3 C1 64.4(3) . .
Sc12 C19 Sc3 C1 -167.4(2) 6 .
C23 C19 Sc3 C20 -106.7(5) . .
C18 C19 Sc3 C20 134.9(5) . .
Sc12 C19 Sc3 C20 -96.9(3) 6 .
C20 C19 Sc3 C18 -134.9(5) . .
C23 C19 Sc3 C18 118.4(5) . .
Sc12 C19 Sc3 C18 128.2(3) 6 .
Sc3 N1 Sc56 Sc12 -69.2(2) . .
Sc3 N1 Sc56 Sc12 110.8(2) 5_657 .
Sc4 N1 Sc56 Sc12 -106.6(3) . .
Sc4 N1 Sc56 Sc12 73.4(3) 5_657 .
Sc12 N1 Sc56 Sc12 180.0 5_657 .
Sc12 N1 Sc56 Sc12 -103.7(2) 6 .
Sc12 N1 Sc56 Sc12 76.3(2) 2_657 .
Sc56 N1 Sc56 Sc12 -31.2(7) 5_657 .
Sc56 N1 Sc56 Sc12 51.38(19) 2_657 .
Sc56 N1 Sc56 Sc12 -128.62(19) 6 .
Sc3 N1 Sc56 Sc12 -145.48(16) . 2_657
Sc3 N1 Sc56 Sc12 34.52(16) 5_657 2_657
Sc4 N1 Sc56 Sc12 177.1(2) . 2_657
Sc4 N1 Sc56 Sc12 -2.9(2) 5_657 2_657
Sc12 N1 Sc56 Sc12 -76.3(2) . 2_657
Sc12 N1 Sc56 Sc12 103.7(2) 5_657 2_657
Sc12 N1 Sc56 Sc12 180.000(1) 6 2_657
Sc56 N1 Sc56 Sc12 -107.5(5) 5_657 2_657
Sc56 N1 Sc56 Sc12 -24.90(10) 2_657 2_657
Sc56 N1 Sc56 Sc12 155.10(10) 6 2_657
Sc3 N1 Sc56 C37 168.6(9) . .
Sc3 N1 Sc56 C37 -11.4(9) 5_657 .
Sc4 N1 Sc56 C37 131.1(9) . .
Sc4 N1 Sc56 C37 -48.9(9) 5_657 .
Sc12 N1 Sc56 C37 -122.2(10) . .
Sc12 N1 Sc56 C37 57.8(10) 5_657 .
Sc12 N1 Sc56 C37 134.0(8) 6 .
Sc12 N1 Sc56 C37 -46.0(8) 2_657 .
Sc56 N1 Sc56 C37 -153.5(6) 5_657 .
Sc56 N1 Sc56 C37 -70.9(8) 2_657 .
Sc56 N1 Sc56 C37 109.1(8) 6 .
Sc3 N1 Sc56 C10 -44.6(6) . .
Sc3 N1 Sc56 C10 135.4(6) 5_657 .
Sc4 N1 Sc56 C10 -82.0(7) . .
Sc4 N1 Sc56 C10 98.0(7) 5_657 .
Sc12 N1 Sc56 C10 24.6(5) . .
Sc12 N1 Sc56 C10 -155.4(5) 5_657 .
Sc12 N1 Sc56 C10 -79.1(7) 6 .
Sc12 N1 Sc56 C10 100.9(7) 2_657 .
Sc56 N1 Sc56 C10 -6.7(11) 5_657 .
Sc56 N1 Sc56 C10 76.0(7) 2_657 .
Sc56 N1 Sc56 C10 -104.0(7) 6 .
Sc3 N1 Sc56 Sc3 180.001(1) 5_657 .
Sc4 N1 Sc56 Sc3 -37.43(15) . .
Sc4 N1 Sc56 Sc3 142.57(15) 5_657 .
Sc12 N1 Sc56 Sc3 69.2(2) . .
Sc12 N1 Sc56 Sc3 -110.8(2) 5_657 .
Sc12 N1 Sc56 Sc3 -34.52(16) 6 .
Sc12 N1 Sc56 Sc3 145.48(16) 2_657 .
Sc56 N1 Sc56 Sc3 38.0(6) 5_657 .
Sc56 N1 Sc56 Sc3 120.6(2) 2_657 .
Sc56 N1 Sc56 Sc3 -59.4(2) 6 .
Sc3 N1 Sc56 C36 115.5(3) . .
Sc3 N1 Sc56 C36 -64.5(3) 5_657 .
Sc4 N1 Sc56 C36 78.0(3) . .
Sc4 N1 Sc56 C36 -102.0(3) 5_657 .
Sc12 N1 Sc56 C36 -175.3(5) . .
Sc12 N1 Sc56 C36 4.7(5) 5_657 .
Sc12 N1 Sc56 C36 80.9(3) 6 .
Sc12 N1 Sc56 C36 -99.1(3) 2_657 .
Sc56 N1 Sc56 C36 153.4(3) 5_657 .
Sc56 N1 Sc56 C36 -124.0(4) 2_657 .
Sc56 N1 Sc56 C36 56.0(4) 6 .
Sc3 N1 Sc56 C9 2.7(3) . .
Sc3 N1 Sc56 C9 -177.3(3) 5_657 .
Sc4 N1 Sc56 C9 -34.7(3) . .
Sc4 N1 Sc56 C9 145.3(3) 5_657 .
Sc12 N1 Sc56 C9 71.9(3) . .
Sc12 N1 Sc56 C9 -108.1(3) 5_657 .
Sc12 N1 Sc56 C9 -31.8(4) 6 .
Sc12 N1 Sc56 C9 148.2(4) 2_657 .
Sc56 N1 Sc56 C9 40.7(7) 5_657 .
Sc56 N1 Sc56 C9 123.3(4) 2_657 .
Sc56 N1 Sc56 C9 -56.7(4) 6 .
Sc3 N1 Sc56 C38 -156.2(4) . .
Sc3 N1 Sc56 C38 23.8(4) 5_657 .
Sc4 N1 Sc56 C38 166.4(4) . .
Sc4 N1 Sc56 C38 -13.6(4) 5_657 .
Sc12 N1 Sc56 C38 -87.0(4) . .
Sc12 N1 Sc56 C38 93.0(4) 5_657 .
Sc12 N1 Sc56 C38 169.3(2) 6 .
Sc12 N1 Sc56 C38 -10.7(2) 2_657 .
Sc56 N1 Sc56 C38 -118.2(5) 5_657 .
Sc56 N1 Sc56 C38 -35.6(2) 2_657 .
Sc56 N1 Sc56 C38 144.4(2) 6 .
Sc3 N1 Sc56 C11 -79.2(2) . .
Sc3 N1 Sc56 C11 100.8(2) 5_657 .
Sc4 N1 Sc56 C11 -116.7(3) . .
Sc4 N1 Sc56 C11 63.3(3) 5_657 .
Sc12 N1 Sc56 C11 -10.03(16) . .
Sc12 N1 Sc56 C11 169.98(16) 5_657 .
Sc12 N1 Sc56 C11 -113.7(2) 6 .
Sc12 N1 Sc56 C11 66.3(2) 2_657 .
Sc56 N1 Sc56 C11 -41.3(7) 5_657 .
Sc56 N1 Sc56 C11 41.4(2) 2_657 .
Sc56 N1 Sc56 C11 -138.6(2) 6 .
Sc3 N1 Sc56 Sc56 -120.6(2) . 2_657
Sc3 N1 Sc56 Sc56 59.4(2) 5_657 2_657
Sc4 N1 Sc56 Sc56 -158.0(3) . 2_657
Sc4 N1 Sc56 Sc56 22.0(3) 5_657 2_657
Sc12 N1 Sc56 Sc56 -51.4(2) . 2_657
Sc12 N1 Sc56 Sc56 128.6(2) 5_657 2_657
Sc12 N1 Sc56 Sc56 -155.10(10) 6 2_657
Sc12 N1 Sc56 Sc56 24.90(10) 2_657 2_657
Sc56 N1 Sc56 Sc56 -82.6(5) 5_657 2_657
Sc56 N1 Sc56 Sc56 180.000(1) 6 2_657
Sc3 N1 Sc56 C39 -118.5(3) . .
Sc3 N1 Sc56 C39 61.5(3) 5_657 .
Sc4 N1 Sc56 C39 -156.0(3) . .
Sc4 N1 Sc56 C39 24.0(3) 5_657 .
Sc12 N1 Sc56 C39 -49.3(2) . .
Sc12 N1 Sc56 C39 130.7(2) 5_657 .
Sc12 N1 Sc56 C39 -153.07(18) 6 .
Sc12 N1 Sc56 C39 26.93(18) 2_657 .
Sc56 N1 Sc56 C39 -80.6(6) 5_657 .
Sc56 N1 Sc56 C39 2.04(13) 2_657 .
Sc56 N1 Sc56 C39 -177.96(13) 6 .
C38 C37 Sc56 Sc12 -66.5(4) . .
C10 C37 Sc56 Sc12 44.9(4) . .
C36 C37 Sc56 Sc12 171.2(4) . .
C38 C37 Sc56 N1 49.8(9) . .
C10 C37 Sc56 N1 161.3(8) . .
C36 C37 Sc56 N1 -72.5(9) . .
Sc12 C37 Sc56 N1 116.3(10) . .
C38 C37 Sc56 Sc12 9.7(3) . 2_657
C10 C37 Sc56 Sc12 121.2(3) . 2_657
C36 C37 Sc56 Sc12 -112.6(3) . 2_657
Sc12 C37 Sc56 Sc12 76.2(3) . 2_657
C38 C37 Sc56 C10 -111.5(4) . .
C36 C37 Sc56 C10 126.2(4) . .
Sc12 C37 Sc56 C10 -44.9(4) . .
C38 C37 Sc56 Sc3 -146.0(4) . .
C10 C37 Sc56 Sc3 -34.6(5) . .
C36 C37 Sc56 Sc3 91.7(5) . .
Sc12 C37 Sc56 Sc3 -79.5(4) . .
C38 C37 Sc56 C36 122.3(4) . .
C10 C37 Sc56 C36 -126.2(4) . .
Sc12 C37 Sc56 C36 -171.2(4) . .
C38 C37 Sc56 C9 -141.7(3) . .
C10 C37 Sc56 C9 -30.2(3) . .
C36 C37 Sc56 C9 96.0(3) . .
Sc12 C37 Sc56 C9 -75.2(3) . .
C10 C37 Sc56 C38 111.5(4) . .
C36 C37 Sc56 C38 -122.3(4) . .
Sc12 C37 Sc56 C38 66.5(4) . .
C38 C37 Sc56 C11 -74.1(3) . .
C10 C37 Sc56 C11 37.4(3) . .
C36 C37 Sc56 C11 163.6(3) . .
Sc12 C37 Sc56 C11 -7.6(3) . .
C38 C37 Sc56 Sc56 -8.8(4) . 2_657
C10 C37 Sc56 Sc56 102.6(4) . 2_657
C36 C37 Sc56 Sc56 -131.2(3) . 2_657
Sc12 C37 Sc56 Sc56 57.7(3) . 2_657
C38 C37 Sc56 C39 -34.9(3) . .
C10 C37 Sc56 C39 76.5(3) . .
C36 C37 Sc56 C39 -157.2(3) . .
Sc12 C37 Sc56 C39 31.6(3) . .
C11 C10 Sc56 Sc12 -26.8(3) . .
C37 C10 Sc56 Sc12 -139.6(4) . .
C9 C10 Sc56 Sc12 91.5(4) . .
C11 C10 Sc56 N1 -50.7(7) . .
C37 C10 Sc56 N1 -163.4(7) . .
C9 C10 Sc56 N1 67.6(7) . .
Sc12 C10 Sc56 N1 -23.9(5) . .
C11 C10 Sc56 Sc12 36.5(4) . 2_657
C37 C10 Sc56 Sc12 -76.2(4) . 2_657
C9 C10 Sc56 Sc12 154.8(3) . 2_657
Sc12 C10 Sc56 Sc12 63.3(3) . 2_657
C11 C10 Sc56 C37 112.8(4) . .
C9 C10 Sc56 C37 -129.0(4) . .
Sc12 C10 Sc56 C37 139.6(4) . .
C11 C10 Sc56 Sc3 -88.2(3) . .
C37 C10 Sc56 Sc3 159.0(3) . .
C9 C10 Sc56 Sc3 30.1(3) . .
Sc12 C10 Sc56 Sc3 -61.4(2) . .
C11 C10 Sc56 C36 144.8(3) . .
C37 C10 Sc56 C36 32.1(3) . .
C9 C10 Sc56 C36 -96.9(3) . .
Sc12 C10 Sc56 C36 171.6(3) . .
C11 C10 Sc56 C9 -118.3(4) . .
C37 C10 Sc56 C9 129.0(4) . .
Sc12 C10 Sc56 C9 -91.5(4) . .
C11 C10 Sc56 C38 74.6(3) . .
C37 C10 Sc56 C38 -38.1(3) . .
C9 C10 Sc56 C38 -167.1(4) . .
Sc12 C10 Sc56 C38 101.5(3) . .
C37 C10 Sc56 C11 -112.8(4) . .
C9 C10 Sc56 C11 118.3(4) . .
Sc12 C10 Sc56 C11 26.8(3) . .
C11 C10 Sc56 Sc56 10.9(4) . 2_657
C37 C10 Sc56 Sc56 -101.9(4) . 2_657
C9 C10 Sc56 Sc56 129.2(4) . 2_657
Sc12 C10 Sc56 Sc56 37.7(3) . 2_657
C11 C10 Sc56 C39 36.7(3) . .
C37 C10 Sc56 C39 -76.0(3) . .
C9 C10 Sc56 C39 155.0(4) . .
Sc12 C10 Sc56 C39 63.6(3) . .
N1 Sc3 Sc56 Sc12 89.2(2) . .
Sc12 Sc3 Sc56 Sc12 120.7(3) 6 .
C5 Sc3 Sc56 Sc12 -87.5(3) . .
C6 Sc3 Sc56 Sc12 -127.7(3) . .
Sc56 Sc3 Sc56 Sc12 138.60(19) 6 .
C4 Sc3 Sc56 Sc12 -48.7(4) . .
C1 Sc3 Sc56 Sc12 -73.7(2) . .
C20 Sc3 Sc56 Sc12 -158.0(3) . .
C18 Sc3 Sc56 Sc12 -20.5(8) . .
C19 Sc3 Sc56 Sc12 176.4(7) . .
Sc12 Sc3 Sc56 N1 -89.2(2) . .
Sc12 Sc3 Sc56 N1 31.50(15) 6 .
C5 Sc3 Sc56 N1 -176.7(2) . .
C6 Sc3 Sc56 N1 143.1(2) . .
Sc56 Sc3 Sc56 N1 49.39(19) 6 .
C4 Sc3 Sc56 N1 -138.0(3) . .
C1 Sc3 Sc56 N1 -162.9(2) . .
C20 Sc3 Sc56 N1 112.8(2) . .
C18 Sc3 Sc56 N1 -109.7(7) . .
C19 Sc3 Sc56 N1 87.2(7) . .
N1 Sc3 Sc56 Sc12 30.57(12) . 2_657
Sc12 Sc3 Sc56 Sc12 -58.6(2) . 2_657
Sc12 Sc3 Sc56 Sc12 62.1(2) 6 2_657
C5 Sc3 Sc56 Sc12 -146.2(2) . 2_657
C6 Sc3 Sc56 Sc12 173.6(2) . 2_657
Sc56 Sc3 Sc56 Sc12 80.0(2) 6 2_657
C4 Sc3 Sc56 Sc12 -107.4(3) . 2_657
C1 Sc3 Sc56 Sc12 -132.3(2) . 2_657
C20 Sc3 Sc56 Sc12 143.3(2) . 2_657
C18 Sc3 Sc56 Sc12 -79.1(7) . 2_657
C19 Sc3 Sc56 Sc12 117.8(7) . 2_657
N1 Sc3 Sc56 C37 -173.7(5) . .
Sc12 Sc3 Sc56 C37 97.0(5) . .
Sc12 Sc3 Sc56 C37 -142.2(4) 6 .
C5 Sc3 Sc56 C37 9.5(5) . .
C6 Sc3 Sc56 C37 -30.7(5) . .
Sc56 Sc3 Sc56 C37 -124.3(4) 6 .
C4 Sc3 Sc56 C37 48.3(6) . .
C1 Sc3 Sc56 C37 23.3(5) . .
C20 Sc3 Sc56 C37 -61.0(5) . .
C18 Sc3 Sc56 C37 76.6(9) . .
C19 Sc3 Sc56 C37 -86.6(8) . .
N1 Sc3 Sc56 C10 164.1(3) . .
Sc12 Sc3 Sc56 C10 74.9(3) . .
Sc12 Sc3 Sc56 C10 -164.4(2) 6 .
C5 Sc3 Sc56 C10 -12.7(3) . .
C6 Sc3 Sc56 C10 -52.9(3) . .
Sc56 Sc3 Sc56 C10 -146.53(17) 6 .
C4 Sc3 Sc56 C10 26.1(4) . .
C1 Sc3 Sc56 C10 1.1(3) . .
C20 Sc3 Sc56 C10 -83.2(3) . .
C18 Sc3 Sc56 C10 54.4(8) . .
C19 Sc3 Sc56 C10 -108.7(7) . .
N1 Sc3 Sc56 C36 -121.1(3) . .
Sc12 Sc3 Sc56 C36 149.7(4) . .
Sc12 Sc3 Sc56 C36 -89.6(3) 6 .
C5 Sc3 Sc56 C36 62.1(3) . .
C6 Sc3 Sc56 C36 21.9(3) . .
Sc56 Sc3 Sc56 C36 -71.7(3) 6 .
C4 Sc3 Sc56 C36 100.9(4) . .
C1 Sc3 Sc56 C36 76.0(3) . .
C20 Sc3 Sc56 C36 -8.4(4) . .
C18 Sc3 Sc56 C36 129.2(7) . .
C19 Sc3 Sc56 C36 -33.9(8) . .
N1 Sc3 Sc56 C9 -177.9(2) . .
Sc12 Sc3 Sc56 C9 92.9(3) . .
Sc12 Sc3 Sc56 C9 -146.4(2) 6 .
C5 Sc3 Sc56 C9 5.4(3) . .
C6 Sc3 Sc56 C9 -34.8(2) . .
Sc56 Sc3 Sc56 C9 -128.48(18) 6 .
C4 Sc3 Sc56 C9 44.2(3) . .
C1 Sc3 Sc56 C9 19.20(19) . .
C20 Sc3 Sc56 C9 -65.1(3) . .
C18 Sc3 Sc56 C9 72.4(7) . .
C19 Sc3 Sc56 C9 -90.7(7) . .
N1 Sc3 Sc56 C38 115.3(7) . .
Sc12 Sc3 Sc56 C38 26.1(6) . .
Sc12 Sc3 Sc56 C38 146.8(7) 6 .
C5 Sc3 Sc56 C38 -61.4(8) . .
C6 Sc3 Sc56 C38 -101.6(7) . .
Sc56 Sc3 Sc56 C38 164.7(6) 6 .
C4 Sc3 Sc56 C38 -22.6(9) . .
C1 Sc3 Sc56 C38 -47.6(7) . .
C20 Sc3 Sc56 C38 -131.9(7) . .
C18 Sc3 Sc56 C38 5.6(13) . .
C19 Sc3 Sc56 C38 -157.5(7) . .
N1 Sc3 Sc56 C11 128.0(2) . .
Sc12 Sc3 Sc56 C11 38.8(2) . .
Sc12 Sc3 Sc56 C11 159.54(19) 6 .
C5 Sc3 Sc56 C11 -48.7(3) . .
C6 Sc3 Sc56 C11 -88.9(3) . .
Sc56 Sc3 Sc56 C11 177.43(13) 6 .
C4 Sc3 Sc56 C11 -9.9(4) . .
C1 Sc3 Sc56 C11 -34.9(2) . .
C20 Sc3 Sc56 C11 -119.2(3) . .
C18 Sc3 Sc56 C11 18.3(8) . .
C19 Sc3 Sc56 C11 -144.8(7) . .
N1 Sc3 Sc56 Sc56 42.10(11) . 2_657
Sc12 Sc3 Sc56 Sc56 -47.1(2) . 2_657
Sc12 Sc3 Sc56 Sc56 73.6(2) 6 2_657
C5 Sc3 Sc56 Sc56 -134.6(2) . 2_657
C6 Sc3 Sc56 Sc56 -174.8(2) . 2_657
Sc56 Sc3 Sc56 Sc56 91.5(2) 6 2_657
C4 Sc3 Sc56 Sc56 -95.9(3) . 2_657
C1 Sc3 Sc56 Sc56 -120.8(2) . 2_657
C20 Sc3 Sc56 Sc56 154.9(2) . 2_657
C18 Sc3 Sc56 Sc56 -67.6(7) . 2_657
C19 Sc3 Sc56 Sc56 129.3(7) . 2_657
N1 Sc3 Sc56 C39 103.2(3) . .
Sc12 Sc3 Sc56 C39 13.94(17) . .
Sc12 Sc3 Sc56 C39 134.7(2) 6 .
C5 Sc3 Sc56 C39 -73.6(3) . .
C6 Sc3 Sc56 C39 -113.8(3) . .
Sc56 Sc3 Sc56 C39 152.54(16) 6 .
C4 Sc3 Sc56 C39 -34.8(4) . .
C1 Sc3 Sc56 C39 -59.8(3) . .
C20 Sc3 Sc56 C39 -144.1(3) . .
C18 Sc3 Sc56 C39 -6.6(8) . .
C19 Sc3 Sc56 C39 -169.7(6) . .
C37 C36 Sc56 Sc12 -16.6(7) . .
C35 C36 Sc56 Sc12 110.0(7) . .
C37 C36 Sc56 N1 154.2(3) . .
C35 C36 Sc56 N1 -79.2(4) . .
C37 C36 Sc56 Sc12 82.4(3) . 2_657
C35 C36 Sc56 Sc12 -151.0(3) . 2_657
C35 C36 Sc56 C37 126.6(4) . .
C37 C36 Sc56 C10 -33.7(3) . .
C35 C36 Sc56 C10 92.9(3) . .
C37 C36 Sc56 Sc3 -128.1(3) . .
C35 C36 Sc56 Sc3 -1.5(4) . .
C37 C36 Sc56 C9 -71.5(3) . .
C35 C36 Sc56 C9 55.1(3) . .
C37 C36 Sc56 C38 33.2(2) . .
C35 C36 Sc56 C38 159.8(3) . .
C37 C36 Sc56 C11 -14.3(3) . .
C35 C36 Sc56 C11 112.3(3) . .
C37 C36 Sc56 Sc56 77.6(3) . 2_657
C35 C36 Sc56 Sc56 -155.8(3) . 2_657
C37 C36 Sc56 C39 18.8(3) . .
C35 C36 Sc56 C39 145.4(3) . .
C1 C9 Sc56 Sc12 30.0(4) . .
C8 C9 Sc56 Sc12 150.4(4) . .
C10 C9 Sc56 Sc12 -85.5(4) . .
Sc3 C9 Sc56 Sc12 64.9(2) . .
C1 C9 Sc56 N1 -37.2(5) . .
C8 C9 Sc56 N1 83.1(4) . .
C10 C9 Sc56 N1 -152.8(4) . .
Sc12 C9 Sc56 N1 -67.3(3) . .
Sc3 C9 Sc56 N1 -2.3(2) . .
C1 C9 Sc56 Sc12 64.4(6) . 2_657
C8 C9 Sc56 Sc12 -175.2(5) . 2_657
C10 C9 Sc56 Sc12 -51.2(6) . 2_657
Sc12 C9 Sc56 Sc12 34.4(4) . 2_657
Sc3 C9 Sc56 Sc12 99.3(6) . 2_657
C1 C9 Sc56 C37 147.8(4) . .
C8 C9 Sc56 C37 -91.8(3) . .
C10 C9 Sc56 C37 32.2(3) . .
Sc12 C9 Sc56 C37 117.7(3) . .
Sc3 C9 Sc56 C37 -177.3(3) . .
C1 C9 Sc56 C10 115.6(5) . .
C8 C9 Sc56 C10 -124.1(5) . .
Sc12 C9 Sc56 C10 85.5(4) . .
Sc3 C9 Sc56 C10 150.5(3) . .
C1 C9 Sc56 Sc3 -34.9(3) . .
C8 C9 Sc56 Sc3 85.5(3) . .
C10 C9 Sc56 Sc3 -150.5(3) . .
Sc12 C9 Sc56 Sc3 -64.9(2) . .
C1 C9 Sc56 C36 -173.8(4) . .
C8 C9 Sc56 C36 -53.4(3) . .
C10 C9 Sc56 C36 70.7(3) . .
Sc12 C9 Sc56 C36 156.2(3) . .
Sc3 C9 Sc56 C36 -138.8(2) . .
C1 C9 Sc56 C38 126.8(4) . .
C8 C9 Sc56 C38 -112.8(3) . .
C10 C9 Sc56 C38 11.2(3) . .
Sc12 C9 Sc56 C38 96.8(3) . .
Sc3 C9 Sc56 C38 161.7(3) . .
C1 C9 Sc56 C11 80.1(3) . .
C8 C9 Sc56 C11 -159.5(4) . .
C10 C9 Sc56 C11 -35.4(3) . .
Sc12 C9 Sc56 C11 50.1(3) . .
Sc3 C9 Sc56 C11 115.0(2) . .
C1 C9 Sc56 Sc56 36.4(4) . 2_657
C8 C9 Sc56 Sc56 156.8(3) . 2_657
C10 C9 Sc56 Sc56 -79.2(3) . 2_657
Sc12 C9 Sc56 Sc56 6.4(2) . 2_657
Sc3 C9 Sc56 Sc56 71.3(3) . 2_657
C1 C9 Sc56 C39 94.9(3) . .
C8 C9 Sc56 C39 -144.7(3) . .
C10 C9 Sc56 C39 -20.6(3) . .
Sc12 C9 Sc56 C39 64.9(2) . .
Sc3 C9 Sc56 C39 129.8(2) . .
C37 C38 Sc56 Sc12 122.4(4) . .
C39 C38 Sc56 Sc12 5.7(3) . .
Sc12 C38 Sc56 Sc12 -67.4(3) 2_657 .
C37 C38 Sc56 N1 -160.6(4) . .
C39 C38 Sc56 N1 82.7(4) . .
Sc12 C38 Sc56 N1 9.6(2) 2_657 .
Sc12 C38 Sc56 N1 77.0(4) . .
C37 C38 Sc56 Sc12 -170.2(3) . 2_657
C39 C38 Sc56 Sc12 73.1(3) . 2_657
Sc12 C38 Sc56 Sc12 67.4(3) . 2_657
C39 C38 Sc56 C37 -116.7(4) . .
Sc12 C38 Sc56 C37 170.2(3) 2_657 .
Sc12 C38 Sc56 C37 -122.4(4) . .
C37 C38 Sc56 C10 42.9(3) . .
C39 C38 Sc56 C10 -73.8(3) . .
Sc12 C38 Sc56 C10 -146.8(3) 2_657 .
Sc12 C38 Sc56 C10 -79.4(3) . .
C37 C38 Sc56 Sc3 98.7(8) . .
C39 C38 Sc56 Sc3 -18.0(8) . .
Sc12 C38 Sc56 Sc3 -91.1(7) 2_657 .
Sc12 C38 Sc56 Sc3 -23.7(6) . .
C37 C38 Sc56 C36 -35.4(3) . .
C39 C38 Sc56 C36 -152.1(3) . .
Sc12 C38 Sc56 C36 134.8(2) 2_657 .
Sc12 C38 Sc56 C36 -157.8(3) . .
C37 C38 Sc56 C9 35.2(3) . .
C39 C38 Sc56 C9 -81.5(3) . .
Sc12 C38 Sc56 C9 -154.6(3) 2_657 .
Sc12 C38 Sc56 C9 -87.2(3) . .
C37 C38 Sc56 C11 84.0(3) . .
C39 C38 Sc56 C11 -32.8(2) . .
Sc12 C38 Sc56 C11 -105.8(2) 2_657 .
Sc12 C38 Sc56 C11 -38.4(3) . .
C37 C38 Sc56 Sc56 172.4(4) . 2_657
C39 C38 Sc56 Sc56 55.7(3) . 2_657
Sc12 C38 Sc56 Sc56 -17.40(10) 2_657 2_657
Sc12 C38 Sc56 Sc56 50.0(2) . 2_657
C37 C38 Sc56 C39 116.7(4) . .
Sc12 C38 Sc56 C39 -73.1(3) 2_657 .
Sc12 C38 Sc56 C39 -5.7(3) . .
C12 C11 Sc56 Sc12 19.3(3) . .
C10 C11 Sc56 Sc12 146.3(4) . .
C39 C11 Sc56 Sc12 -98.7(4) . .
C12 C11 Sc56 N1 31.3(4) . .
C10 C11 Sc56 N1 158.3(3) . .
C39 C11 Sc56 N1 -86.7(3) . .
Sc12 C11 Sc56 N1 12.02(19) . .
C12 C11 Sc56 Sc12 83.2(3) . 2_657
C10 C11 Sc56 Sc12 -149.8(3) . 2_657
C39 C11 Sc56 Sc12 -34.9(3) . 2_657
Sc12 C11 Sc56 Sc12 63.9(2) . 2_657
C12 C11 Sc56 C37 -169.3(4) . .
C10 C11 Sc56 C37 -42.3(3) . .
C39 C11 Sc56 C37 72.7(3) . .
Sc12 C11 Sc56 C37 171.4(3) . .
C12 C11 Sc56 C10 -127.0(4) . .
C39 C11 Sc56 C10 115.0(4) . .
Sc12 C11 Sc56 C10 -146.3(4) . .
C12 C11 Sc56 Sc3 -25.2(3) . .
C10 C11 Sc56 Sc3 101.8(3) . .
C39 C11 Sc56 Sc3 -143.3(3) . .
Sc12 C11 Sc56 Sc3 -44.5(2) . .
C12 C11 Sc56 C36 -159.3(3) . .
C10 C11 Sc56 C36 -32.3(3) . .
C39 C11 Sc56 C36 82.6(3) . .
Sc12 C11 Sc56 C36 -178.6(3) . .
C12 C11 Sc56 C9 -89.6(3) . .
C10 C11 Sc56 C9 37.4(3) . .
C39 C11 Sc56 C9 152.3(3) . .
Sc12 C11 Sc56 C9 -108.9(3) . .
C12 C11 Sc56 C38 149.7(4) . .
C10 C11 Sc56 C38 -83.3(3) . .
C39 C11 Sc56 C38 31.6(3) . .
Sc12 C11 Sc56 C38 130.4(3) . .
C12 C11 Sc56 Sc56 62.3(3) . 2_657
C10 C11 Sc56 Sc56 -170.7(3) . 2_657
C39 C11 Sc56 Sc56 -55.7(3) . 2_657
Sc12 C11 Sc56 Sc56 43.0(2) . 2_657
C12 C11 Sc56 C39 118.0(4) . .
C10 C11 Sc56 C39 -115.0(4) . .
Sc12 C11 Sc56 C39 98.7(4) . .
C38 C39 Sc56 Sc12 -173.8(4) . .
C11 C39 Sc56 Sc12 62.0(3) . .
Sc12 C39 Sc56 Sc12 -79.3(3) 2_657 .
C38 C39 Sc56 N1 -119.6(3) . .
C11 C39 Sc56 N1 116.1(3) . .
Sc12 C39 Sc56 N1 54.1(3) . .
Sc12 C39 Sc56 N1 -25.18(16) 2_657 .
C38 C39 Sc56 Sc12 -94.5(3) . 2_657
C11 C39 Sc56 Sc12 141.3(3) . 2_657
Sc12 C39 Sc56 Sc12 79.3(3) . 2_657
C38 C39 Sc56 C37 38.1(3) . .
C11 C39 Sc56 C37 -86.2(3) . .
Sc12 C39 Sc56 C37 -148.1(3) . .
Sc12 C39 Sc56 C37 132.5(2) 2_657 .
C38 C39 Sc56 C10 85.7(3) . .
C11 C39 Sc56 C10 -38.5(3) . .
Sc12 C39 Sc56 C10 -100.5(3) . .
Sc12 C39 Sc56 C10 -179.8(3) 2_657 .
C38 C39 Sc56 Sc3 172.3(3) . .
C11 C39 Sc56 Sc3 48.0(4) . .
Sc12 C39 Sc56 Sc3 -13.93(18) . .
Sc12 C39 Sc56 Sc3 -93.3(3) 2_657 .
C38 C39 Sc56 C36 24.5(3) . .
C11 C39 Sc56 C36 -99.7(3) . .
Sc12 C39 Sc56 C36 -161.7(3) . .
Sc12 C39 Sc56 C36 119.0(2) 2_657 .
C38 C39 Sc56 C9 100.4(3) . .
C11 C39 Sc56 C9 -23.8(3) . .
Sc12 C39 Sc56 C9 -85.8(3) . .
Sc12 C39 Sc56 C9 -165.1(3) 2_657 .
C11 C39 Sc56 C38 -124.2(4) . .
Sc12 C39 Sc56 C38 173.8(4) . .
Sc12 C39 Sc56 C38 94.5(3) 2_657 .
C38 C39 Sc56 C11 124.2(4) . .
Sc12 C39 Sc56 C11 -62.0(3) . .
Sc12 C39 Sc56 C11 -141.3(3) 2_657 .
C38 C39 Sc56 Sc56 -117.9(3) . 2_657
C11 C39 Sc56 Sc56 117.8(3) . 2_657
Sc12 C39 Sc56 Sc56 55.8(2) . 2_657
Sc12 C39 Sc56 Sc56 -23.48(10) 2_657 2_657
Sc3 N1 Sc4 Sc12 -73.59(6) . .
Sc3 N1 Sc4 Sc12 106.41(6) 5_657 .
Sc4 N1 Sc4 Sc12 -73.6(6) 5_657 .
Sc12 N1 Sc4 Sc12 180.0 5_657 .
Sc12 N1 Sc4 Sc12 -147.18(12) 6 .
Sc12 N1 Sc4 Sc12 32.82(12) 2_657 .
Sc56 N1 Sc4 Sc12 30.00(16) . .
Sc56 N1 Sc4 Sc12 -150.00(16) 5_657 .
Sc56 N1 Sc4 Sc12 2.8(2) 2_657 .
Sc56 N1 Sc4 Sc12 -177.2(2) 6 .
Sc3 N1 Sc4 Sc12 73.59(6) . 6
Sc3 N1 Sc4 Sc12 -106.41(6) 5_657 6
Sc4 N1 Sc4 Sc12 73.6(6) 5_657 6
Sc12 N1 Sc4 Sc12 147.18(12) . 6
Sc12 N1 Sc4 Sc12 -32.82(12) 5_657 6
Sc12 N1 Sc4 Sc12 180.0 2_657 6
Sc56 N1 Sc4 Sc12 177.2(2) . 6
Sc56 N1 Sc4 Sc12 -2.8(2) 5_657 6
Sc56 N1 Sc4 Sc12 150.00(16) 2_657 6
Sc56 N1 Sc4 Sc12 -30.00(16) 6 6
Sc3 N1 Sc4 Sc12 106.41(6) . 5_657
Sc3 N1 Sc4 Sc12 -73.59(6) 5_657 5_657
Sc4 N1 Sc4 Sc12 106.4(6) 5_657 5_657
Sc12 N1 Sc4 Sc12 180.0 . 5_657
Sc12 N1 Sc4 Sc12 32.82(12) 6 5_657
Sc12 N1 Sc4 Sc12 -147.18(12) 2_657 5_657
Sc56 N1 Sc4 Sc12 -150.00(16) . 5_657
Sc56 N1 Sc4 Sc12 30.00(16) 5_657 5_657
Sc56 N1 Sc4 Sc12 -177.2(2) 2_657 5_657
Sc56 N1 Sc4 Sc12 2.8(2) 6 5_657
Sc3 N1 Sc4 Sc12 -106.41(6) . 2_657
Sc3 N1 Sc4 Sc12 73.59(6) 5_657 2_657
Sc4 N1 Sc4 Sc12 -106.4(6) 5_657 2_657
Sc12 N1 Sc4 Sc12 -32.82(12) . 2_657
Sc12 N1 Sc4 Sc12 147.18(12) 5_657 2_657
Sc12 N1 Sc4 Sc12 180.0 6 2_657
Sc56 N1 Sc4 Sc12 -2.8(2) . 2_657
Sc56 N1 Sc4 Sc12 177.2(2) 5_657 2_657
Sc56 N1 Sc4 Sc12 -30.00(16) 2_657 2_657
Sc56 N1 Sc4 Sc12 150.00(16) 6 2_657
N1 Sc56 Sc12 Sc12 -61.80(6) . 2_657
C37 Sc56 Sc12 Sc12 100.4(3) . 2_657
C10 Sc56 Sc12 Sc12 127.15(16) . 2_657
Sc3 Sc56 Sc12 Sc12 -120.34(9) . 2_657
C36 Sc56 Sc12 Sc12 111.3(6) . 2_657
C9 Sc56 Sc12 Sc12 164.02(16) . 2_657
C38 Sc56 Sc12 Sc12 68.33(15) . 2_657
C11 Sc56 Sc12 Sc12 108.54(14) . 2_657
Sc56 Sc56 Sc12 Sc12 -10.4(2) 2_657 2_657
C39 Sc56 Sc12 Sc12 71.66(11) . 2_657
Sc12 Sc56 Sc12 N1 61.80(6) 2_657 .
C37 Sc56 Sc12 N1 162.2(3) . .
C10 Sc56 Sc12 N1 -171.05(18) . .
Sc3 Sc56 Sc12 N1 -58.54(9) . .
C36 Sc56 Sc12 N1 173.1(7) . .
C9 Sc56 Sc12 N1 -134.18(17) . .
C38 Sc56 Sc12 N1 130.13(19) . .
C11 Sc56 Sc12 N1 170.35(14) . .
Sc56 Sc56 Sc12 N1 51.4(2) 2_657 .
C39 Sc56 Sc12 N1 133.46(12) . .
N1 Sc56 Sc12 Sc3 58.54(9) . .
Sc12 Sc56 Sc12 Sc3 120.34(9) 2_657 .
C37 Sc56 Sc12 Sc3 -139.3(3) . .
C10 Sc56 Sc12 Sc3 -112.51(16) . .
C36 Sc56 Sc12 Sc3 -128.3(6) . .
C9 Sc56 Sc12 Sc3 -75.64(16) . .
C38 Sc56 Sc12 Sc3 -171.33(18) . .
C11 Sc56 Sc12 Sc3 -131.12(17) . .
Sc56 Sc56 Sc12 Sc3 109.9(2) 2_657 .
C39 Sc56 Sc12 Sc3 -168.00(14) . .
N1 Sc56 Sc12 Sc56 -51.4(2) . 2_657
Sc12 Sc56 Sc12 Sc56 10.4(2) 2_657 2_657
C37 Sc56 Sc12 Sc56 110.9(3) . 2_657
C10 Sc56 Sc12 Sc56 137.6(2) . 2_657
Sc3 Sc56 Sc12 Sc56 -109.9(2) . 2_657
C36 Sc56 Sc12 Sc56 121.8(6) . 2_657
C9 Sc56 Sc12 Sc56 174.46(17) . 2_657
C38 Sc56 Sc12 Sc56 78.8(3) . 2_657
C11 Sc56 Sc12 Sc56 119.0(3) . 2_657
C39 Sc56 Sc12 Sc56 82.1(2) . 2_657
N1 Sc56 Sc12 C11 -170.35(15) . .
Sc12 Sc56 Sc12 C11 -108.54(15) 2_657 .
C37 Sc56 Sc12 C11 -8.1(3) . .
C10 Sc56 Sc12 C11 18.6(2) . .
Sc3 Sc56 Sc12 C11 131.12(17) . .
C36 Sc56 Sc12 C11 2.8(7) . .
C9 Sc56 Sc12 C11 55.5(2) . .
C38 Sc56 Sc12 C11 -40.2(2) . .
Sc56 Sc56 Sc12 C11 -119.0(3) 2_657 .
C39 Sc56 Sc12 C11 -36.88(17) . .
N1 Sc56 Sc12 C22 -179.86(16) . 6
Sc12 Sc56 Sc12 C22 -118.06(15) 2_657 6
C37 Sc56 Sc12 C22 -17.7(3) . 6
C10 Sc56 Sc12 C22 9.1(2) . 6
Sc3 Sc56 Sc12 C22 121.60(17) . 6
C36 Sc56 Sc12 C22 -6.7(7) . 6
C9 Sc56 Sc12 C22 46.0(2) . 6
C38 Sc56 Sc12 C22 -49.7(2) . 6
C11 Sc56 Sc12 C22 -9.5(2) . 6
Sc56 Sc56 Sc12 C22 -128.5(2) 2_657 6
C39 Sc56 Sc12 C22 -46.40(18) . 6
N1 Sc56 Sc12 Sc4 59.52(16) . .
Sc12 Sc56 Sc12 Sc4 121.32(19) 2_657 .
C37 Sc56 Sc12 Sc4 -138.3(4) . .
C10 Sc56 Sc12 Sc4 -111.5(2) . .
Sc3 Sc56 Sc12 Sc4 0.98(19) . .
C36 Sc56 Sc12 Sc4 -127.4(7) . .
C9 Sc56 Sc12 Sc4 -74.7(2) . .
C38 Sc56 Sc12 Sc4 -170.3(3) . .
C11 Sc56 Sc12 Sc4 -130.1(2) . .
Sc56 Sc56 Sc12 Sc4 110.88(19) 2_657 .
C39 Sc56 Sc12 Sc4 -167.02(19) . .
N1 Sc56 Sc12 C12 172.2(3) . .
Sc12 Sc56 Sc12 C12 -126.0(3) 2_657 .
C37 Sc56 Sc12 C12 -25.6(5) . .
C10 Sc56 Sc12 C12 1.1(4) . .
Sc3 Sc56 Sc12 C12 113.6(3) . .
C36 Sc56 Sc12 C12 -14.7(9) . .
C9 Sc56 Sc12 C12 38.0(4) . .
C38 Sc56 Sc12 C12 -57.7(4) . .
C11 Sc56 Sc12 C12 -17.5(3) . .
Sc56 Sc56 Sc12 C12 -136.5(4) 2_657 .
C39 Sc56 Sc12 C12 -54.4(3) . .
N1 Sc56 Sc12 C23 166.1(2) . 6
Sc12 Sc56 Sc12 C23 -132.1(2) 2_657 6
C37 Sc56 Sc12 C23 -31.7(4) . 6
C10 Sc56 Sc12 C23 -4.9(3) . 6
Sc3 Sc56 Sc12 C23 107.6(3) . 6
C36 Sc56 Sc12 C23 -20.8(8) . 6
C9 Sc56 Sc12 C23 31.9(3) . 6
C38 Sc56 Sc12 C23 -63.8(3) . 6
C11 Sc56 Sc12 C23 -23.6(2) . 6
Sc56 Sc56 Sc12 C23 -142.5(4) 2_657 6
C39 Sc56 Sc12 C23 -60.4(3) . 6
N1 Sc56 Sc12 C10 171.05(18) . .
Sc12 Sc56 Sc12 C10 -127.15(16) 2_657 .
C37 Sc56 Sc12 C10 -26.7(2) . .
Sc3 Sc56 Sc12 C10 112.51(16) . .
C36 Sc56 Sc12 C10 -15.8(6) . .
C9 Sc56 Sc12 C10 36.87(18) . .
C38 Sc56 Sc12 C10 -58.82(19) . .
C11 Sc56 Sc12 C10 -18.6(2) . .
Sc56 Sc56 Sc12 C10 -137.6(2) 2_657 .
C39 Sc56 Sc12 C10 -55.49(18) . .
N1 Sc56 Sc12 C40 -145.57(17) . 6
Sc12 Sc56 Sc12 C40 -83.76(14) 2_657 6
C37 Sc56 Sc12 C40 16.6(2) . 6
C10 Sc56 Sc12 C40 43.39(19) . 6
Sc3 Sc56 Sc12 C40 155.89(16) . 6
C36 Sc56 Sc12 C40 27.6(6) . 6
C9 Sc56 Sc12 C40 80.25(19) . 6
C38 Sc56 Sc12 C40 -15.44(19) . 6
C11 Sc56 Sc12 C40 24.8(2) . 6
Sc56 Sc56 Sc12 C40 -94.2(2) 2_657 6
C39 Sc56 Sc12 C40 -12.10(17) . 6
Sc3 N1 Sc12 Sc56 97.2(3) . .
Sc3 N1 Sc12 Sc56 -82.8(3) 5_657 .
Sc4 N1 Sc12 Sc56 57.7(3) . .
Sc4 N1 Sc12 Sc56 -122.3(3) 5_657 .
Sc12 N1 Sc12 Sc56 41(27) 5_657 .
Sc12 N1 Sc12 Sc56 92.8(2) 6 .
Sc12 N1 Sc12 Sc56 -87.2(2) 2_657 .
Sc56 N1 Sc12 Sc56 180.0 5_657 .
Sc56 N1 Sc12 Sc56 -119.8(3) 2_657 .
Sc56 N1 Sc12 Sc56 60.2(3) 6 .
Sc3 N1 Sc12 Sc12 -175.59(16) . 2_657
Sc3 N1 Sc12 Sc12 4.41(16) 5_657 2_657
Sc4 N1 Sc12 Sc12 144.87(14) . 2_657
Sc4 N1 Sc12 Sc12 -35.13(14) 5_657 2_657
Sc12 N1 Sc12 Sc12 128(27) 5_657 2_657
Sc12 N1 Sc12 Sc12 180.0 6 2_657
Sc56 N1 Sc12 Sc12 87.2(2) . 2_657
Sc56 N1 Sc12 Sc12 -92.8(2) 5_657 2_657
Sc56 N1 Sc12 Sc12 -32.56(15) 2_657 2_657
Sc56 N1 Sc12 Sc12 147.44(15) 6 2_657
Sc3 N1 Sc12 Sc3 180.0 5_657 .
Sc4 N1 Sc12 Sc3 -39.54(15) . .
Sc4 N1 Sc12 Sc3 140.46(15) 5_657 .
Sc12 N1 Sc12 Sc3 -57(27) 5_657 .
Sc12 N1 Sc12 Sc3 -4.41(16) 6 .
Sc12 N1 Sc12 Sc3 175.59(16) 2_657 .
Sc56 N1 Sc12 Sc3 -97.2(3) . .
Sc56 N1 Sc12 Sc3 82.8(3) 5_657 .
Sc56 N1 Sc12 Sc3 143.03(19) 2_657 .
Sc56 N1 Sc12 Sc3 -36.97(19) 6 .
Sc3 N1 Sc12 Sc56 -143.03(19) . 2_657
Sc3 N1 Sc12 Sc56 36.97(19) 5_657 2_657
Sc4 N1 Sc12 Sc56 177.43(18) . 2_657
Sc4 N1 Sc12 Sc56 -2.57(18) 5_657 2_657
Sc12 N1 Sc12 Sc56 160(27) 5_657 2_657
Sc12 N1 Sc12 Sc56 -147.44(15) 6 2_657
Sc12 N1 Sc12 Sc56 32.56(15) 2_657 2_657
Sc56 N1 Sc12 Sc56 119.8(3) . 2_657
Sc56 N1 Sc12 Sc56 -60.2(3) 5_657 2_657
Sc56 N1 Sc12 Sc56 180.0 6 2_657
Sc3 N1 Sc12 C11 -174.1(11) . .
Sc3 N1 Sc12 C11 5.9(11) 5_657 .
Sc4 N1 Sc12 C11 146.3(11) . .
Sc4 N1 Sc12 C11 -33.7(11) 5_657 .
Sc12 N1 Sc12 C11 129(27) 5_657 .
Sc12 N1 Sc12 C11 -178.5(10) 6 .
Sc12 N1 Sc12 C11 1.5(10) 2_657 .
Sc56 N1 Sc12 C11 88.7(11) . .
Sc56 N1 Sc12 C11 -91.3(11) 5_657 .
Sc56 N1 Sc12 C11 -31.1(10) 2_657 .
Sc56 N1 Sc12 C11 148.9(10) 6 .
Sc3 N1 Sc12 C22 97.8(7) . 6
Sc3 N1 Sc12 C22 -82.2(7) 5_657 6
Sc4 N1 Sc12 C22 58.3(7) . 6
Sc4 N1 Sc12 C22 -121.7(7) 5_657 6
Sc12 N1 Sc12 C22 41(27) 5_657 6
Sc12 N1 Sc12 C22 93.4(7) 6 6
Sc12 N1 Sc12 C22 -86.6(7) 2_657 6
Sc56 N1 Sc12 C22 0.6(7) . 6
Sc56 N1 Sc12 C22 -179.4(7) 5_657 6
Sc56 N1 Sc12 C22 -119.1(7) 2_657 6
Sc56 N1 Sc12 C22 60.9(7) 6 6
Sc3 N1 Sc12 Sc4 39.54(15) . .
Sc3 N1 Sc12 Sc4 -140.46(15) 5_657 .
Sc4 N1 Sc12 Sc4 180.0 5_657 .
Sc12 N1 Sc12 Sc4 -17(27) 5_657 .
Sc12 N1 Sc12 Sc4 35.13(14) 6 .
Sc12 N1 Sc12 Sc4 -144.87(14) 2_657 .
Sc56 N1 Sc12 Sc4 -57.7(3) . .
Sc56 N1 Sc12 Sc4 122.3(3) 5_657 .
Sc56 N1 Sc12 Sc4 -177.43(18) 2_657 .
Sc56 N1 Sc12 Sc4 2.57(18) 6 .
Sc3 N1 Sc12 C12 -73.5(3) . .
Sc3 N1 Sc12 C12 106.5(3) 5_657 .
Sc4 N1 Sc12 C12 -113.0(3) . .
Sc4 N1 Sc12 C12 67.0(3) 5_657 .
Sc12 N1 Sc12 C12 -130(27) 5_657 .
Sc12 N1 Sc12 C12 -77.9(3) 6 .
Sc12 N1 Sc12 C12 102.1(3) 2_657 .
Sc56 N1 Sc12 C12 -170.7(4) . .
Sc56 N1 Sc12 C12 9.3(4) 5_657 .
Sc56 N1 Sc12 C12 69.6(3) 2_657 .
Sc56 N1 Sc12 C12 -110.4(3) 6 .
Sc3 N1 Sc12 C23 -56.6(4) . 6
Sc3 N1 Sc12 C23 123.4(4) 5_657 6
Sc4 N1 Sc12 C23 -96.2(4) . 6
Sc4 N1 Sc12 C23 83.8(4) 5_657 6
Sc12 N1 Sc12 C23 -113(27) 5_657 6
Sc12 N1 Sc12 C23 -61.0(4) 6 6
Sc12 N1 Sc12 C23 119.0(4) 2_657 6
Sc56 N1 Sc12 C23 -153.8(4) . 6
Sc56 N1 Sc12 C23 26.2(4) 5_657 6
Sc56 N1 Sc12 C23 86.4(4) 2_657 6
Sc56 N1 Sc12 C23 -93.6(4) 6 6
Sc3 N1 Sc12 C10 82.3(2) . .
Sc3 N1 Sc12 C10 -97.7(2) 5_657 .
Sc4 N1 Sc12 C10 42.8(2) . .
Sc4 N1 Sc12 C10 -137.2(2) 5_657 .
Sc12 N1 Sc12 C10 26(27) 5_657 .
Sc12 N1 Sc12 C10 77.9(2) 6 .
Sc12 N1 Sc12 C10 -102.1(2) 2_657 .
Sc56 N1 Sc12 C10 -14.9(3) . .
Sc56 N1 Sc12 C10 165.1(3) 5_657 .
Sc56 N1 Sc12 C10 -134.6(3) 2_657 .
Sc56 N1 Sc12 C10 45.4(3) 6 .
Sc3 N1 Sc12 C40 152.4(3) . 6
Sc3 N1 Sc12 C40 -27.6(3) 5_657 6
Sc4 N1 Sc12 C40 112.8(3) . 6
Sc4 N1 Sc12 C40 -67.2(3) 5_657 6
Sc12 N1 Sc12 C40 96(27) 5_657 6
Sc12 N1 Sc12 C40 148.0(2) 6 6
Sc12 N1 Sc12 C40 -32.0(2) 2_657 6
Sc56 N1 Sc12 C40 55.1(3) . 6
Sc56 N1 Sc12 C40 -124.9(3) 5_657 6
Sc56 N1 Sc12 C40 -64.6(3) 2_657 6
Sc56 N1 Sc12 C40 115.4(3) 6 6
N1 Sc3 Sc12 Sc56 -74.5(2) . .
Sc12 Sc3 Sc12 Sc56 -70.1(3) 6 .
C5 Sc3 Sc12 Sc56 102.3(3) . .
C6 Sc3 Sc12 Sc56 65.2(3) . .
Sc56 Sc3 Sc12 Sc56 -44.2(2) 6 .
C4 Sc3 Sc12 Sc56 142.9(3) . .
C1 Sc3 Sc12 Sc56 99.6(3) . .
C20 Sc3 Sc12 Sc56 44.1(5) . .
C18 Sc3 Sc12 Sc56 171.0(3) . .
C19 Sc3 Sc12 Sc56 -174.9(9) . .
N1 Sc3 Sc12 Sc12 4.42(16) . 2_657
Sc12 Sc3 Sc12 Sc12 8.7(3) 6 2_657
C5 Sc3 Sc12 Sc12 -178.8(2) . 2_657
C6 Sc3 Sc12 Sc12 144.1(2) . 2_657
Sc56 Sc3 Sc12 Sc12 78.9(3) . 2_657
Sc56 Sc3 Sc12 Sc12 34.7(3) 6 2_657
C4 Sc3 Sc12 Sc12 -138.26(19) . 2_657
C1 Sc3 Sc12 Sc12 178.4(2) . 2_657
C20 Sc3 Sc12 Sc12 123.0(5) . 2_657
C18 Sc3 Sc12 Sc12 -110.1(3) . 2_657
C19 Sc3 Sc12 Sc12 -96.0(9) . 2_657
Sc12 Sc3 Sc12 N1 4.32(15) 6 .
C5 Sc3 Sc12 N1 176.8(3) . .
C6 Sc3 Sc12 N1 139.7(3) . .
Sc56 Sc3 Sc12 N1 74.5(2) . .
Sc56 Sc3 Sc12 N1 30.23(15) 6 .
C4 Sc3 Sc12 N1 -142.7(2) . .
C1 Sc3 Sc12 N1 174.02(18) . .
C20 Sc3 Sc12 N1 118.6(5) . .
C18 Sc3 Sc12 N1 -114.5(3) . .
C19 Sc3 Sc12 N1 -100.4(9) . .
N1 Sc3 Sc12 Sc56 33.24(16) . 2_657
Sc12 Sc3 Sc12 Sc56 37.6(3) 6 2_657
C5 Sc3 Sc12 Sc56 -150.0(2) . 2_657
C6 Sc3 Sc12 Sc56 172.9(3) . 2_657
Sc56 Sc3 Sc12 Sc56 107.7(3) . 2_657
Sc56 Sc3 Sc12 Sc56 63.5(3) 6 2_657
C4 Sc3 Sc12 Sc56 -109.4(2) . 2_657
C1 Sc3 Sc12 Sc56 -152.7(2) . 2_657
C20 Sc3 Sc12 Sc56 151.8(5) . 2_657
C18 Sc3 Sc12 Sc56 -81.3(3) . 2_657
C19 Sc3 Sc12 Sc56 -67.2(9) . 2_657
N1 Sc3 Sc12 C11 178.7(2) . .
Sc12 Sc3 Sc12 C11 -176.9(2) 6 .
C5 Sc3 Sc12 C11 -4.5(3) . .
C6 Sc3 Sc12 C11 -41.6(4) . .
Sc56 Sc3 Sc12 C11 -106.8(3) . .
Sc56 Sc3 Sc12 C11 -151.0(2) 6 .
C4 Sc3 Sc12 C11 36.1(3) . .
C1 Sc3 Sc12 C11 -7.2(3) . .
C20 Sc3 Sc12 C11 -62.6(6) . .
C18 Sc3 Sc12 C11 64.2(4) . .
C19 Sc3 Sc12 C11 78.3(9) . .
N1 Sc3 Sc12 C22 -164.7(2) . 6
Sc12 Sc3 Sc12 C22 -160.4(2) 6 6
C5 Sc3 Sc12 C22 12.1(3) . 6
C6 Sc3 Sc12 C22 -25.1(4) . 6
Sc56 Sc3 Sc12 C22 -90.3(3) . 6
Sc56 Sc3 Sc12 C22 -134.5(3) 6 6
C4 Sc3 Sc12 C22 52.6(3) . 6
C1 Sc3 Sc12 C22 9.3(3) . 6
C20 Sc3 Sc12 C22 -46.1(6) . 6
C18 Sc3 Sc12 C22 80.8(3) . 6
C19 Sc3 Sc12 C22 94.9(9) . 6
N1 Sc3 Sc12 Sc4 -75.94(15) . .
Sc12 Sc3 Sc12 Sc4 -71.6(2) 6 .
C5 Sc3 Sc12 Sc4 100.9(3) . .
C6 Sc3 Sc12 Sc4 63.7(3) . .
Sc56 Sc3 Sc12 Sc4 -1.5(3) . .
Sc56 Sc3 Sc12 Sc4 -45.70(19) 6 .
C4 Sc3 Sc12 Sc4 141.4(3) . .
C1 Sc3 Sc12 Sc4 98.1(2) . .
C20 Sc3 Sc12 Sc4 42.7(5) . .
C18 Sc3 Sc12 Sc4 169.6(3) . .
C19 Sc3 Sc12 Sc4 -176.3(10) . .
N1 Sc3 Sc12 C12 145.54(16) . .
Sc12 Sc3 Sc12 C12 149.9(2) 6 .
C5 Sc3 Sc12 C12 -37.7(3) . .
C6 Sc3 Sc12 C12 -74.8(3) . .
Sc56 Sc3 Sc12 C12 -140.0(3) . .
Sc56 Sc3 Sc12 C12 175.8(2) 6 .
C4 Sc3 Sc12 C12 2.9(2) . .
C1 Sc3 Sc12 C12 -40.4(2) . .
C20 Sc3 Sc12 C12 -95.8(5) . .
C18 Sc3 Sc12 C12 31.0(3) . .
C19 Sc3 Sc12 C12 45.1(9) . .
N1 Sc3 Sc12 C23 157.83(18) . 6
Sc12 Sc3 Sc12 C23 162.1(2) 6 6
C5 Sc3 Sc12 C23 -25.4(3) . 6
C6 Sc3 Sc12 C23 -62.5(3) . 6
Sc56 Sc3 Sc12 C23 -127.7(3) . 6
Sc56 Sc3 Sc12 C23 -171.9(2) 6 6
C4 Sc3 Sc12 C23 15.1(3) . 6
C1 Sc3 Sc12 C23 -28.1(2) . 6
C20 Sc3 Sc12 C23 -83.6(5) . 6
C18 Sc3 Sc12 C23 43.3(3) . 6
C19 Sc3 Sc12 C23 57.4(9) . 6
N1 Sc3 Sc12 C10 -142.81(16) . .
Sc12 Sc3 Sc12 C10 -138.5(2) 6 .
C5 Sc3 Sc12 C10 34.0(3) . .
C6 Sc3 Sc12 C10 -3.1(3) . .
Sc56 Sc3 Sc12 C10 -68.3(3) . .
Sc56 Sc3 Sc12 C10 -112.6(2) 6 .
C4 Sc3 Sc12 C10 74.5(2) . .
C1 Sc3 Sc12 C10 31.2(2) . .
C20 Sc3 Sc12 C10 -24.2(5) . .
C18 Sc3 Sc12 C10 102.7(3) . .
C19 Sc3 Sc12 C10 116.8(9) . .
N1 Sc3 Sc12 C40 -136.3(4) . 6
Sc12 Sc3 Sc12 C40 -132.0(4) 6 6
C5 Sc3 Sc12 C40 40.4(5) . 6
C6 Sc3 Sc12 C40 3.3(5) . 6
Sc56 Sc3 Sc12 C40 -61.9(5) . 6
Sc56 Sc3 Sc12 C40 -106.1(4) 6 6
C4 Sc3 Sc12 C40 81.0(5) . 6
C1 Sc3 Sc12 C40 37.7(4) . 6
C20 Sc3 Sc12 C40 -17.7(7) . 6
C18 Sc3 Sc12 C40 109.2(5) . 6
C19 Sc3 Sc12 C40 123.2(9) . 6
C12 C11 Sc12 Sc56 -160.5(3) . .
C10 C11 Sc12 Sc56 -29.2(3) . .
C39 C11 Sc12 Sc56 77.3(4) . .
C12 C11 Sc12 Sc12 114.5(3) . 2_657
C10 C11 Sc12 Sc12 -114.2(3) . 2_657
C39 C11 Sc12 Sc12 -7.7(3) . 2_657
Sc56 C11 Sc12 Sc12 -85.0(3) . 2_657
C12 C11 Sc12 N1 113.1(10) . .
C10 C11 Sc12 N1 -115.6(10) . .
C39 C11 Sc12 N1 -9.1(12) . .
Sc56 C11 Sc12 N1 -86.4(10) . .
C12 C11 Sc12 Sc3 -60.3(4) . .
C10 C11 Sc12 Sc3 71.0(3) . .
C39 C11 Sc12 Sc3 177.5(3) . .
Sc56 C11 Sc12 Sc3 100.2(3) . .
C12 C11 Sc12 Sc56 84.4(3) . 2_657
C10 C11 Sc12 Sc56 -144.3(3) . 2_657
C39 C11 Sc12 Sc56 -37.8(3) . 2_657
Sc56 C11 Sc12 Sc56 -115.1(3) . 2_657
C12 C11 Sc12 C22 -123.1(8) . 6
C10 C11 Sc12 C22 8.2(7) . 6
C39 C11 Sc12 C22 114.7(8) . 6
Sc56 C11 Sc12 C22 37.4(8) . 6
C12 C11 Sc12 Sc4 -104.6(3) . .
C10 C11 Sc12 Sc4 26.7(3) . .
C39 C11 Sc12 Sc4 133.2(3) . .
Sc56 C11 Sc12 Sc4 55.9(3) . .
C10 C11 Sc12 C12 131.3(4) . .
C39 C11 Sc12 C12 -122.2(4) . .
Sc56 C11 Sc12 C12 160.5(3) . .
C12 C11 Sc12 C23 -18.6(3) . 6
C10 C11 Sc12 C23 112.7(4) . 6
C39 C11 Sc12 C23 -140.8(5) . 6
Sc56 C11 Sc12 C23 141.9(4) . 6
C12 C11 Sc12 C10 -131.3(4) . .
C39 C11 Sc12 C10 106.5(4) . .
Sc56 C11 Sc12 C10 29.2(3) . .
C12 C11 Sc12 C40 153.7(5) . 6
C10 C11 Sc12 C40 -75.0(4) . 6
C39 C11 Sc12 C40 31.5(3) . 6
Sc56 C11 Sc12 C40 -45.8(4) . 6
N1 Sc4 Sc12 Sc56 -95.6(3) . .
Sc12 Sc4 Sc12 Sc56 -124.3(3) 6 .
Sc12 Sc4 Sc12 Sc56 -95.6(3) 5_657 .
Sc12 Sc4 Sc12 Sc56 -63.5(3) 2_657 .
N1 Sc4 Sc12 Sc12 -32.12(11) . 2_657
Sc12 Sc4 Sc12 Sc12 -60.86(18) 6 2_657
Sc12 Sc4 Sc12 Sc12 -32.12(11) 5_657 2_657
Sc12 Sc4 Sc12 N1 -28.74(9) 6 .
Sc12 Sc4 Sc12 N1 0.0 5_657 .
Sc12 Sc4 Sc12 N1 32.12(11) 2_657 .
N1 Sc4 Sc12 Sc3 82.64(17) . .
Sc12 Sc4 Sc12 Sc3 53.91(17) 6 .
Sc12 Sc4 Sc12 Sc3 82.64(17) 5_657 .
Sc12 Sc4 Sc12 Sc3 114.77(19) 2_657 .
N1 Sc4 Sc12 Sc56 -2.47(17) . 2_657
Sc12 Sc4 Sc12 Sc56 -31.2(2) 6 2_657
Sc12 Sc4 Sc12 Sc56 -2.47(17) 5_657 2_657
Sc12 Sc4 Sc12 Sc56 29.65(15) 2_657 2_657
N1 Sc4 Sc12 C11 -173.2(2) . .
Sc12 Sc4 Sc12 C11 158.08(19) 6 .
Sc12 Sc4 Sc12 C11 -173.2(2) 5_657 .
Sc12 Sc4 Sc12 C11 -141.1(3) 2_657 .
N1 Sc4 Sc12 C22 -167.70(19) . 6
Sc12 Sc4 Sc12 C22 163.56(19) 6 6
Sc12 Sc4 Sc12 C22 -167.70(19) 5_657 6
Sc12 Sc4 Sc12 C22 -135.6(2) 2_657 6
N1 Sc4 Sc12 C12 137.7(2) . .
Sc12 Sc4 Sc12 C12 109.0(2) 6 .
Sc12 Sc4 Sc12 C12 137.7(2) 5_657 .
Sc12 Sc4 Sc12 C12 169.9(3) 2_657 .
N1 Sc4 Sc12 C23 149.2(2) . 6
Sc12 Sc4 Sc12 C23 120.5(2) 6 6
Sc12 Sc4 Sc12 C23 149.2(2) 5_657 6
Sc12 Sc4 Sc12 C23 -178.6(3) 2_657 6
N1 Sc4 Sc12 C10 -157.09(14) . .
Sc12 Sc4 Sc12 C10 174.17(15) 6 .
Sc12 Sc4 Sc12 C10 -157.09(14) 5_657 .
Sc12 Sc4 Sc12 C10 -124.97(17) 2_657 .
N1 Sc4 Sc12 C40 -127.54(19) . 6
Sc12 Sc4 Sc12 C40 -156.28(18) 6 6
Sc12 Sc4 Sc12 C40 -127.54(19) 5_657 6
Sc12 Sc4 Sc12 C40 -95.4(2) 2_657 6
C13 C12 Sc12 Sc56 151.1(4) . .
C11 C12 Sc12 Sc56 28.9(5) . .
C2 C12 Sc12 Sc56 -92.5(5) . .
C13 C12 Sc12 Sc12 39.1(4) . 2_657
C11 C12 Sc12 Sc12 -83.1(3) . 2_657
C2 C12 Sc12 Sc12 155.5(3) . 2_657
C13 C12 Sc12 N1 -42.4(4) . .
C11 C12 Sc12 N1 -164.6(3) . .
C2 C12 Sc12 N1 74.0(4) . .
C13 C12 Sc12 Sc3 -101.6(3) . .
C11 C12 Sc12 Sc3 136.1(3) . .
C2 C12 Sc12 Sc3 14.8(3) . .
C13 C12 Sc12 Sc56 14.0(3) . 2_657
C11 C12 Sc12 Sc56 -108.3(3) . 2_657
C2 C12 Sc12 Sc56 130.4(3) . 2_657
C13 C12 Sc12 C11 122.3(4) . .
C2 C12 Sc12 C11 -121.4(4) . .
C13 C12 Sc12 C22 140.3(4) . 6
C11 C12 Sc12 C22 18.0(3) . 6
C2 C12 Sc12 C22 -103.3(4) . 6
C13 C12 Sc12 Sc4 -129.7(3) . .
C11 C12 Sc12 Sc4 108.0(3) . .
C2 C12 Sc12 Sc4 -13.4(4) . .
C13 C12 Sc12 C23 175.3(11) . 6
C11 C12 Sc12 C23 53.1(9) . 6
C2 C12 Sc12 C23 -68.3(9) . 6
C13 C12 Sc12 C10 152.3(4) . .
C11 C12 Sc12 C10 30.0(3) . .
C2 C12 Sc12 C10 -91.3(3) . .
C13 C12 Sc12 C40 106.6(3) . 6
C11 C12 Sc12 C40 -15.7(3) . 6
C2 C12 Sc12 C40 -137.0(3) . 6
C11 C10 Sc12 Sc56 149.7(4) . .
C37 C10 Sc12 Sc56 37.3(3) . .
C9 C10 Sc12 Sc56 -85.0(4) . .
C11 C10 Sc12 Sc12 83.8(3) . 2_657
C37 C10 Sc12 Sc12 -28.6(3) . 2_657
C9 C10 Sc12 Sc12 -151.0(3) . 2_657
Sc56 C10 Sc12 Sc12 -65.9(3) . 2_657
C11 C10 Sc12 N1 165.1(2) . .
C37 C10 Sc12 N1 52.7(4) . .
C9 C10 Sc12 N1 -69.7(4) . .
Sc56 C10 Sc12 N1 15.4(3) . .
C11 C10 Sc12 Sc3 -129.3(3) . .
C37 C10 Sc12 Sc3 118.3(3) . .
C9 C10 Sc12 Sc3 -4.0(3) . .
Sc56 C10 Sc12 Sc3 81.0(3) . .
C11 C10 Sc12 Sc56 56.5(4) . 2_657
C37 C10 Sc12 Sc56 -55.9(4) . 2_657
C9 C10 Sc12 Sc56 -178.2(3) . 2_657
Sc56 C10 Sc12 Sc56 -93.2(3) . 2_657
C37 C10 Sc12 C11 -112.4(4) . .
C9 C10 Sc12 C11 125.3(4) . .
Sc56 C10 Sc12 C11 -149.7(4) . .
C11 C10 Sc12 C22 -5.8(5) . 6
C37 C10 Sc12 C22 -118.2(6) . 6
C9 C10 Sc12 C22 119.4(6) . 6
Sc56 C10 Sc12 C22 -155.5(5) . 6
C11 C10 Sc12 Sc4 -159.9(3) . .
C37 C10 Sc12 Sc4 87.7(3) . .
C9 C10 Sc12 Sc4 -34.7(3) . .
Sc56 C10 Sc12 Sc4 50.4(3) . .
C11 C10 Sc12 C12 -29.5(3) . .
C37 C10 Sc12 C12 -141.8(3) . .
C9 C10 Sc12 C12 95.8(3) . .
Sc56 C10 Sc12 C12 -179.2(3) . .
C11 C10 Sc12 C23 -35.1(3) . 6
C37 C10 Sc12 C23 -147.4(4) . 6
C9 C10 Sc12 C23 90.2(3) . 6
Sc56 C10 Sc12 C23 175.2(3) . 6
C11 C10 Sc12 C40 55.0(3) . 6
C37 C10 Sc12 C40 -57.3(3) . 6
C9 C10 Sc12 C40 -179.7(4) . 6
Sc56 C10 Sc12 C40 -94.6(4) . 6
