#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:37:57 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178878 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/07/4110757.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_4110757
loop_
_publ_author_name
'Takatsugu Wakahara'
'Yuko Iiduka'
'Ozora Ikenaga'
'Tsukasa Nakahodo'
'Akihiro Sakuraba'
'Takahiro Tsuchiya'
'Yutaka Maeda'
'Masahiro Kako'
'Takeshi Akasaka'
'Kenji Yoza'
'Ernst Horn'
'Naomi Mizorogi'
'Shigeru Nagase'
_publ_section_title
;
 Characterization of the Bis-Silylated Endofullerene Sc3N@C80
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9919
_journal_page_last               9925
_journal_paper_doi               10.1021/ja062233h
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C117 H46 N Sc3 Si2'
_chemical_formula_weight         1656.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4678(14)
_cell_length_b                   20.4678(14)
_cell_length_c                   15.804(2)
_cell_measurement_reflns_used    6771
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.22
_cell_volume                     6620.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38848
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       plate
_exptl_crystal_F_000             3384
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         7902
_refine_ls_number_restraints     1510
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.1474
_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)+(0.1429P)²+180.6240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3787
_refine_ls_wR_factor_ref         0.3804
_reflns_number_gt                7576
_reflns_number_total             7902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062233hsi20060402_010536.cif
_cod_data_source_block           i41
_cod_original_cell_volume        6620.8(12)
_cod_database_code               4110757
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'y+1/2, -x+1, z+3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8749(4) 0.4284(4) -0.1020(7) 0.0221(16) Uani 1 1 d U A 3
C2 C 0.8579(5) 0.4541(5) -0.1831(7) 0.0274(18) Uani 1 1 d U A 3
C3 C 0.8327(5) 0.4077(5) -0.2448(7) 0.0310(19) Uani 1 1 d U A 3
H1 H 0.8185 0.4238 -0.2981 0.037 Uiso 1 1 calc R A 3
C4 C 0.8285(5) 0.3424(5) -0.2300(7) 0.033(2) Uani 1 1 d U A 3
C5 C 0.8475(5) 0.3209(5) -0.1484(8) 0.034(2) Uani 1 1 d U A 3
H2 H 0.8459 0.2755 -0.1360 0.041 Uiso 1 1 calc R A 3
C6 C 0.8676(4) 0.3623(5) -0.0882(7) 0.0277(18) Uani 1 1 d U A 3
C7 C 0.8607(6) 0.5254(5) -0.2129(8) 0.037(2) Uani 1 1 d U A 3
H3 H 0.8315 0.5520 -0.1780 0.056 Uiso 1 1 calc R A 3
H4 H 0.8470 0.5279 -0.2722 0.056 Uiso 1 1 calc R A 3
H5 H 0.9055 0.5417 -0.2076 0.056 Uiso 1 1 calc R A 3
C8 C 0.8027(6) 0.2969(5) -0.2953(8) 0.041(3) Uani 1 1 d U A 3
H6 H 0.7550 0.2944 -0.2905 0.062 Uiso 1 1 calc R A 3
H7 H 0.8215 0.2534 -0.2868 0.062 Uiso 1 1 calc R A 3
H8 H 0.8145 0.3130 -0.3517 0.062 Uiso 1 1 calc R A 3
C9 C 0.8803(5) 0.3333(5) -0.0013(8) 0.036(2) Uani 1 1 d U A 3
H9 H 0.9275 0.3295 0.0078 0.053 Uiso 1 1 calc R A 3
H10 H 0.8602 0.2899 0.0022 0.053 Uiso 1 1 calc R A 3
H11 H 0.8614 0.3618 0.0421 0.053 Uiso 1 1 calc R A 3
C10 C 0.8571(4) 0.5653(4) -0.0288(7) 0.0243(16) Uani 1 1 d U A 3
C11 C 0.8741(6) 0.6298(5) -0.0453(8) 0.040(2) Uani 1 1 d U A 3
C12 C 0.8265(7) 0.6797(5) -0.0470(7) 0.041(2) Uani 1 1 d U A 3
H12 H 0.8391 0.7235 -0.0586 0.050 Uiso 1 1 calc R A 3
C13 C 0.7627(7) 0.6653(6) -0.0321(10) 0.054(3) Uani 1 1 d U A 3
C14 C 0.7451(6) 0.6037(5) -0.0161(8) 0.041(2) Uani 1 1 d U A 3
H13 H 0.7001 0.5951 -0.0065 0.049 Uiso 1 1 calc R A 3
C15 C 0.7884(5) 0.5510(5) -0.0128(7) 0.0285(18) Uani 1 1 d U A 3
C16 C 0.9400(8) 0.6508(6) -0.0591(10) 0.059(4) Uani 1 1 d U A 3
H14 H 0.9403 0.6974 -0.0734 0.088 Uiso 1 1 calc R A 3
H15 H 0.9591 0.6257 -0.1058 0.088 Uiso 1 1 calc R A 3
H16 H 0.9657 0.6437 -0.0076 0.088 Uiso 1 1 calc R A 3
C17 C 0.7060(8) 0.7161(8) -0.0432(13) 0.073(4) Uani 1 1 d U A 3
H17 H 0.6854 0.7099 -0.0985 0.109 Uiso 1 1 calc R A 3
H18 H 0.7237 0.7604 -0.0394 0.109 Uiso 1 1 calc R A 3
H19 H 0.6734 0.7096 0.0015 0.109 Uiso 1 1 calc R A 3
C18 C 0.7622(4) 0.4851(5) 0.0010(7) 0.0276(19) Uani 1 1 d U A 3
H20 H 0.7239 0.4876 0.0380 0.041 Uiso 1 1 calc R A 3
H21 H 0.7957 0.4578 0.0276 0.041 Uiso 1 1 calc R A 3
H22 H 0.7496 0.4660 -0.0535 0.041 Uiso 1 1 calc R A 3
C19 C 1.0000 0.5000 -0.0740(10) 0.038(3) Uani 1 2 d SU . 3
C20 C 0.9294(4) 0.4814(5) 0.0964(7) 0.0276(18) Uani 1 1 d U . .
C21 C 0.9536(4) 0.5512(4) 0.1181(7) 0.0220(16) Uani 1 1 d U . .
C22 C 1.0170(4) 0.5674(4) 0.1163(6) 0.0214(15) Uani 1 1 d U . .
C23 C 0.9031(4) 0.5855(4) 0.1626(7) 0.0311(19) Uani 1 1 d DU . .
C24 C 1.0354(5) 0.6236(5) 0.1617(7) 0.0311(19) Uani 1 1 d U . .
C25 C 0.9217(4) 0.6396(4) 0.2133(6) 0.037(2) Uani 1 1 d DU . .
C26 C 0.9859(5) 0.6577(4) 0.2146(7) 0.033(2) Uani 1 1 d U . .
C28 C 1.0186(5) 0.6903(4) 0.2837(7) 0.039(2) Uani 1 1 d DU . .
C29 C 0.9113(6) 0.6776(5) 0.3609(8) 0.039(2) Uani 1 1 d U . .
C30 C 0.9808(6) 0.6980(3) 0.3589(6) 0.038(2) Uani 1 1 d DU . .
C31 C 0.8829(4) 0.6535(5) 0.4340(7) 0.038(2) Uani 1 1 d DU . .
C32 C 1.0166(5) 0.6917(4) 0.4360(7) 0.040(2) Uani 1 1 d DU . .
C33 C 0.9207(5) 0.6443(5) 0.5084(6) 0.046(3) Uani 1 1 d DU . .
C34 C 0.9928(6) 0.6662(5) 0.5104(7) 0.047(3) Uani 1 1 d DU . .
C35 C 0.9054(5) 0.5883(4) 0.5575(7) 0.041(2) Uani 1 1 d DU . .
C36 C 1.0343(5) 0.6265(4) 0.5549(6) 0.038(2) Uani 1 1 d DU . .
C37 C 0.9477(5) 0.5495(5) 0.6058(7) 0.035(2) Uani 1 1 d U . .
C38 C 1.0167(5) 0.5698(3) 0.6049(7) 0.039(2) Uani 1 1 d DU . .
C39 C 1.0680(5) 0.5209(5) 0.6043(7) 0.042(2) Uani 1 1 d DU . .
C40 C 0.8699(9) 0.4717(11) 0.1654(12) 0.029(3) Uani 0.698(5) 1 d PU . 1
C41 C 0.8577(6) 0.4196(7) 0.2060(9) 0.027(2) Uani 0.698(5) 1 d PU . 1
C42 C 0.8559(8) 0.5387(8) 0.1920(10) 0.033(3) Uani 0.698(5) 1 d PU . 1
C43 C 0.8234(7) 0.4309(8) 0.2862(10) 0.029(3) Uani 0.698(5) 1 d PU . 1
C44 C 0.8232(7) 0.5508(7) 0.2675(9) 0.030(2) Uani 0.698(5) 1 d PU . 1
C45 C 0.8036(8) 0.4916(8) 0.3113(10) 0.033(3) Uani 0.698(5) 1 d PU . 1
C46 C 0.8315(8) 0.6082(8) 0.3137(11) 0.036(3) Uani 0.698(5) 1 d PU . 1
C47 C 0.8092(9) 0.4975(10) 0.4039(11) 0.045(3) Uani 0.698(5) 1 d PU . 1
C48 C 0.8343(8) 0.6068(9) 0.4057(11) 0.039(3) Uani 0.698(5) 1 d PU . 1
C49 C 0.8241(8) 0.5496(10) 0.4472(12) 0.047(3) Uani 0.698(5) 1 d PU . 1
C50 C 0.8556(9) 0.5422(9) 0.5296(11) 0.043(3) Uani 0.698(5) 1 d PU . 1
C51 C 0.8762(8) 0.4772(8) 0.5572(10) 0.038(3) Uani 0.698(5) 1 d PU . 1
C52 C 1.0970(7) 0.6365(7) 0.2070(10) 0.027(2) Uani 0.698(5) 1 d PU . 1
C53 C 1.0826(7) 0.6749(7) 0.2808(9) 0.026(2) Uani 0.698(5) 1 d PU . 1
C54 C 1.1182(7) 0.6633(6) 0.3556(9) 0.030(2) Uani 0.698(5) 1 d PU . 1
C55 C 1.0854(8) 0.6725(7) 0.4379(10) 0.034(3) Uani 0.698(5) 1 d PU . 1
C56 C 1.0924(8) 0.6326(7) 0.5113(10) 0.031(3) Uani 0.698(5) 1 d PU . 1
C57 C 1.1406(9) 0.5807(8) 0.5033(11) 0.044(3) Uani 0.698(5) 1 d PU . 1
C58 C 1.1771(8) 0.5733(8) 0.4349(11) 0.035(3) Uani 0.698(5) 1 d PU . 1
C59 C 1.1655(7) 0.6141(7) 0.3551(10) 0.028(2) Uani 0.698(5) 1 d PU . 1
C66 C 1.0834(10) 0.6781(7) 0.3134(14) 0.037(5) Uani 0.302(5) 1 d PDU . 2
C70 C 1.0988(8) 0.6150(10) 0.5201(12) 0.043(5) Uani 0.302(5) 1 d PDU . 2
C71 C 1.1174(13) 0.5510(9) 0.5513(9) 0.046(6) Uani 0.302(5) 1 d PDU . 2
C78 C 0.8480(6) 0.5651(10) 0.2104(12) 0.031(4) Uani 0.302(5) 1 d PDU . 2
C80 C 0.8342(7) 0.6030(7) 0.2835(14) 0.038(5) Uani 0.302(5) 1 d PDU . 2
C82 C 0.8828(4) 0.6524(5) 0.2858(6) 0.035(2) Uani 1 1 d DU . .
C83 C 0.8380(6) 0.4916(14) 0.2100(9) 0.028(4) Uani 0.302(5) 1 d PDU . 2
C90 C 0.8539(8) 0.5622(11) 0.5077(14) 0.045(5) Uani 0.302(5) 1 d PDU . 2
C94 C 1.0805(7) 0.6793(8) 0.4037(13) 0.040(5) Uani 0.302(5) 1 d PDU . 2
C99 C 0.8375(8) 0.4901(18) 0.5006(16) 0.046(4) Uani 0.302(5) 1 d PDU . 2
C103 C 0.8395(8) 0.5995(8) 0.4343(17) 0.042(5) Uani 0.302(5) 1 d PDU . 2
C104 C 1.1274(13) 0.6391(9) 0.4444(10) 0.039(4) Uani 0.302(5) 1 d PDU . 2
C106 C 0.8144(6) 0.4746(11) 0.2915(10) 0.032(4) Uani 0.302(5) 1 d PDU . 2
C107 C 0.8117(8) 0.5772(19) 0.3558(14) 0.039(4) Uani 0.302(5) 1 d PDU . 2
C108 C 0.8798(18) 0.464(2) 0.148(2) 0.020(5) Uani 0.302(5) 1 d PDU . 2
C109 C 0.8265(10) 0.4015(12) 0.3974(18) 0.037(6) Uani 0.302(5) 1 d PDU . 2
C110 C 1.0994(18) 0.6075(19) 0.192(2) 0.031(5) Uani 0.302(5) 1 d PU . 2
C111 C 0.8293(9) 0.4081(12) 0.3081(19) 0.033(5) Uani 0.302(5) 1 d PDU . 2
C112 C 1.1258(18) 0.6402(16) 0.268(2) 0.033(4) Uani 0.302(5) 1 d PU . 2
C113 C 0.8101(9) 0.4656(14) 0.4245(14) 0.046(5) Uani 0.302(5) 1 d PDU . 2
C114 C 0.8014(8) 0.5150(15) 0.3625(13) 0.041(4) Uani 0.302(5) 1 d PDU . 2
H23 H 1.001(4) 0.468(4) -0.122(5) 0.001(17) Uiso 1 1 d . B 3
N1 N 1.0000 0.5000 0.3595(9) 0.032(2) Uani 1 2 d SU . .
Sc1 Sc 1.0000 0.5000 0.4853(5) 0.110(2) Uani 1 2 d SU . .
Sc2 Sc 1.05174(13) 0.56890(13) 0.2970(4) 0.0293(7) Uani 0.698(5) 1 d PU . 1
Sc3 Sc 0.9208(4) 0.5319(4) 0.2969(6) 0.046(2) Uani 0.302(5) 1 d PU . 2
Si1 Si 0.91400(11) 0.49292(12) -0.0279(4) 0.0223(5) Uani 1 1 d U A 3
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'
Si Si 0.0817 0.0704 '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
C6 C1 C2 118.5(8) . .
C6 C1 Si1 128.1(7) . .
C2 C1 Si1 113.1(7) . .
C1 C2 C3 116.6(8) . .
C1 C2 C7 128.0(9) . .
C3 C2 C7 115.4(8) . .
C4 C3 C2 123.3(9) . .
C3 C4 C5 116.4(9) . .
C3 C4 C8 121.2(9) . .
C5 C4 C8 122.4(10) . .
C6 C5 C4 122.3(9) . .
C5 C6 C1 122.8(9) . .
C5 C6 C9 116.6(9) . .
C1 C6 C9 120.6(9) . .
C11 C10 C15 117.8(9) . .
C11 C10 Si1 126.3(8) . .
C15 C10 Si1 115.9(7) . .
C10 C11 C12 121.1(11) . .
C10 C11 C16 123.4(11) . .
C12 C11 C16 115.5(10) . .
C13 C12 C11 120.2(10) . .
C14 C13 C12 119.8(10) . .
C14 C13 C17 116.5(14) . .
C12 C13 C17 123.2(13) . .
C13 C14 C15 124.4(12) . .
C14 C15 C10 116.7(9) . .
C14 C15 C18 118.9(9) . .
C10 C15 C18 124.3(8) . .
Si1 C19 Si1 135.2(8) . 2_765
C108 C20 C22 104.2(18) . 2_765
C108 C20 C21 110.6(18) . .
C22 C20 C21 109.2(7) 2_765 .
C108 C20 C40 9(2) . .
C22 C20 C40 108.6(9) 2_765 .
C21 C20 C40 101.6(9) . .
C108 C20 Si1 120.3(18) . .
C22 C20 Si1 113.3(6) 2_765 .
C21 C20 Si1 99.1(5) . .
C40 C20 Si1 123.2(9) . .
C22 C21 C23 126.0(9) . .
C22 C21 C20 122.2(7) . .
C23 C21 C20 109.2(7) . .
C21 C22 C24 116.8(8) . .
C21 C22 C20 122.9(8) . 2_765
C24 C22 C20 116.7(8) . 2_765
C78 C23 C25 98.2(12) . .
C78 C23 C42 25.7(9) . .
C25 C23 C42 121.3(9) . .
C78 C23 C21 133.6(10) . .
C25 C23 C21 117.7(7) . .
C42 C23 C21 108.5(8) . .
C78 C23 Sc3 61.2(7) . .
C25 C23 Sc3 79.5(5) . .
C42 C23 Sc3 61.0(7) . .
C21 C23 Sc3 95.7(5) . .
C22 C24 C110 103.0(17) . .
C22 C24 C52 128.6(10) . .
C110 C24 C52 25.6(13) . .
C22 C24 C26 119.2(9) . .
C110 C24 C26 123.1(17) . .
C52 C24 C26 103.0(9) . .
C22 C24 Sc2 96.3(6) . .
C110 C24 Sc2 58.6(15) . .
C52 C24 Sc2 62.6(7) . .
C26 C24 Sc2 79.4(5) . .
C26 C25 C82 118.6(8) . .
C26 C25 C23 118.6(7) . .
C82 C25 C23 116.6(9) . .
C26 C25 Sc3 103.4(6) . .
C82 C25 Sc3 74.9(5) . .
C23 C25 Sc3 67.6(5) . .
C25 C26 C28 125.7(9) . .
C25 C26 C24 121.3(9) . .
C28 C26 C24 109.1(9) . .
C25 C26 Sc2 108.4(6) . .
C28 C26 Sc2 72.9(5) . .
C24 C26 Sc2 66.5(5) . .
C53 C28 C30 125.5(10) . .
C53 C28 C66 21.3(10) . .
C30 C28 C66 104.4(13) . .
C53 C28 C26 108.5(9) . .
C30 C28 C26 115.4(9) . .
C66 C28 C26 126.8(8) . .
C53 C28 Sc2 61.5(7) . .
C30 C28 Sc2 100.4(5) . .
C66 C28 Sc2 64.1(6) . .
C26 C28 Sc2 74.9(4) . .
C31 C29 C82 113.3(10) . .
C31 C29 C30 121.4(9) . .
C82 C29 C30 118.7(8) . .
C32 C30 C28 115.0(9) . .
C32 C30 C29 116.7(8) . .
C28 C30 C29 120.4(8) . .
C29 C31 C103 122.9(12) . .
C29 C31 C33 120.7(9) . .
C103 C31 C33 103.5(14) . .
C29 C31 C48 105.3(10) . .
C103 C31 C48 19.6(12) . .
C33 C31 C48 122.8(11) . .
C34 C32 C30 125.6(10) . .
C34 C32 C94 124.3(11) . .
C30 C32 C94 100.4(10) . .
C34 C32 C55 102.8(9) . .
C30 C32 C55 122.4(10) . .
C94 C32 C55 22.6(10) . .
C31 C33 C35 116.2(10) . .
C31 C33 C34 119.9(8) . .
C35 C33 C34 115.8(8) . .
C36 C34 C32 116.4(10) . .
C36 C34 C33 115.6(9) . .
C32 C34 C33 115.6(8) . .
C37 C35 C90 123.2(13) . .
C37 C35 C33 128.2(10) . .
C90 C35 C33 99.4(14) . .
C37 C35 C50 103.3(11) . .
C90 C35 C50 21.5(12) . .
C33 C35 C50 120.7(11) . .
C34 C36 C56 103.0(10) . .
C34 C36 C38 126.9(10) . .
C56 C36 C38 124.0(10) . .
C34 C36 C70 117.8(12) . .
C56 C36 C70 16.3(11) . .
C38 C36 C70 107.6(11) . .
C35 C37 C39 114.1(10) . 2_765
C35 C37 C38 115.3(9) . .
C39 C37 C38 119.0(7) 2_765 .
C35 C37 Sc1 94.7(6) . .
C39 C37 Sc1 70.9(5) 2_765 .
C38 C37 Sc1 71.6(4) . .
C36 C38 C39 111.6(9) . .
C36 C38 C37 118.0(8) . .
C39 C38 C37 120.0(8) . .
C36 C38 Sc1 94.7(5) . .
C39 C38 Sc1 71.7(4) . .
C37 C38 Sc1 72.6(5) . .
C51 C39 C71 24.3(10) 2_765 .
C51 C39 C38 126.2(11) 2_765 .
C71 C39 C38 102.5(15) . .
C51 C39 C37 102.7(10) 2_765 2_765
C71 C39 C37 125.2(10) . 2_765
C38 C39 C37 121.0(9) . 2_765
C51 C39 Sc1 93.7(8) 2_765 .
C71 C39 Sc1 91.6(8) . .
C38 C39 Sc1 72.9(4) . .
C37 C39 Sc1 73.1(5) 2_765 .
C41 C40 C42 127.1(15) . .
C41 C40 C20 125.5(14) . .
C42 C40 C20 102.9(15) . .
C41 C40 Sc2 58.6(10) . 2_765
C42 C40 Sc2 100.4(11) . 2_765
C20 C40 Sc2 96.1(9) . 2_765
C40 C41 C43 113.5(14) . .
C40 C41 C52 122.4(12) . 2_765
C43 C41 C52 114.4(11) . 2_765
C40 C41 Sc2 94.0(12) . 2_765
C43 C41 Sc2 80.5(8) . 2_765
C52 C41 Sc2 65.0(7) 2_765 2_765
C44 C42 C23 118.8(13) . .
C44 C42 C40 120.5(15) . .
C23 C42 C40 113.6(13) . .
C45 C43 C59 114.1(14) . 2_765
C45 C43 C41 122.4(14) . .
C59 C43 C41 118.3(13) 2_765 .
C45 C43 Sc2 106.0(11) . 2_765
C59 C43 Sc2 78.1(8) 2_765 2_765
C41 C43 Sc2 65.1(7) . 2_765
C42 C44 C46 122.8(15) . .
C42 C44 C45 113.1(13) . .
C46 C44 C45 119.2(13) . .
C43 C45 C44 122.6(13) . .
C43 C45 C47 109.9(14) . .
C44 C45 C47 112.6(16) . .
C44 C46 C82 116.9(13) . .
C44 C46 C48 120.8(15) . .
C82 C46 C48 106.7(15) . .
C49 C47 C45 127.3(18) . .
C49 C47 C58 123.7(17) . 2_765
C45 C47 C58 104.5(15) . 2_765
C49 C48 C46 119.5(18) . .
C49 C48 C31 121.7(15) . .
C46 C48 C31 108.8(14) . .
C47 C49 C48 119.3(18) . .
C47 C49 C50 119.1(17) . .
C48 C49 C50 116.8(19) . .
C35 C50 C49 120.8(15) . .
C35 C50 C51 107.2(15) . .
C49 C50 C51 119.2(16) . .
C39 C51 C50 112.2(16) 2_765 .
C39 C51 C57 121.7(13) 2_765 2_765
C50 C51 C57 118.9(15) . 2_765
C39 C51 Sc1 57.5(7) 2_765 .
C50 C51 Sc1 89.3(10) . .
C57 C51 Sc1 96.2(9) 2_765 .
C53 C52 C24 108.5(12) . .
C53 C52 C41 124.3(12) . 2_765
C24 C52 C41 113.0(12) . 2_765
C53 C52 Sc2 74.4(8) . .
C24 C52 Sc2 80.7(7) . .
C41 C52 Sc2 77.3(8) 2_765 .
C28 C53 C54 120.9(12) . .
C28 C53 C52 110.8(11) . .
C54 C53 C52 118.9(12) . .
C28 C53 Sc2 87.1(8) . .
C54 C53 Sc2 83.7(8) . .
C52 C53 Sc2 68.1(8) . .
C59 C54 C53 118.4(13) . .
C59 C54 C55 114.4(12) . .
C53 C54 C55 118.8(13) . .
C59 C54 Sc2 79.6(8) . .
C53 C54 Sc2 62.9(8) . .
C55 C54 Sc2 100.0(10) . .
C56 C55 C32 105.5(13) . .
C56 C55 C54 126.7(13) . .
C32 C55 C54 117.1(12) . .
C36 C56 C55 111.8(13) . .
C36 C56 C57 124.2(14) . .
C55 C56 C57 114.6(14) . .
C58 C57 C56 122.5(15) . .
C58 C57 C51 120.3(15) . 2_765
C56 C57 C51 111.8(16) . 2_765
C57 C58 C59 121.5(14) . .
C57 C58 C47 117.8(17) . 2_765
C59 C58 C47 106.0(12) . 2_765
C54 C59 C43 125.1(13) . 2_765
C54 C59 C58 119.7(13) . .
C43 C59 C58 104.4(12) 2_765 .
C54 C59 Sc2 69.4(8) . .
C43 C59 Sc2 70.0(8) 2_765 .
C58 C59 Sc2 103.3(9) . .
C112 C66 C94 124.2(15) . .
C112 C66 C28 120.9(18) . .
C94 C66 C28 106.7(17) . .
C104 C70 C71 119.5(10) . .
C104 C70 C36 130(2) . .
C71 C70 C36 104.9(17) . .
C70 C71 C39 113.4(19) . .
C70 C71 C99 119.5(13) . 2_765
C39 C71 C99 120.3(17) . 2_765
C70 C71 Sc1 89.2(10) . .
C39 C71 Sc1 57.5(6) . .
C99 C71 Sc1 96.9(13) 2_765 .
C23 C78 C80 115.6(16) . .
C23 C78 C83 113.3(14) . .
C80 C78 C83 121.2(9) . .
C23 C78 Sc3 83.2(7) . .
C80 C78 Sc3 78.0(7) . .
C83 C78 Sc3 77.4(8) . .
C107 C80 C82 120(2) . .
C107 C80 C78 123.2(17) . .
C82 C80 C78 105.6(15) . .
C107 C80 Sc3 86.4(11) . .
C82 C80 Sc3 84.7(7) . .
C78 C80 Sc3 64.9(7) . .
C80 C82 C25 104.0(11) . .
C80 C82 C29 124.6(11) . .
C25 C82 C29 120.7(9) . .
C80 C82 C46 19.7(11) . .
C25 C82 C46 122.4(10) . .
C29 C82 C46 105.6(9) . .
C80 C82 Sc3 62.3(7) . .
C25 C82 Sc3 73.2(5) . .
C29 C82 Sc3 99.5(5) . .
C46 C82 Sc3 66.7(7) . .
C108 C83 C106 137(3) . .
C108 C83 C78 109(2) . .
C106 C83 C78 106.6(18) . .
C108 C83 Sc3 96.4(19) . .
C106 C83 Sc3 78.5(9) . .
C78 C83 Sc3 63.2(9) . .
C103 C90 C35 113.9(19) . .
C103 C90 C99 114.6(13) . .
C35 C90 C99 124.8(19) . .
C104 C94 C32 124.0(19) . .
C104 C94 C66 114.6(10) . .
C32 C94 C66 113.5(15) . .
C113 C99 C71 120(2) . 2_765
C113 C99 C90 120(3) . .
C71 C99 C90 112.0(16) 2_765 .
C31 C103 C90 106.9(19) . .
C31 C103 C107 119(2) . .
C90 C103 C107 128.0(17) . .
C94 C104 C70 108(2) . .
C94 C104 C109 122.4(16) . 2_765
C70 C104 C109 119.8(16) . 2_765
C114 C106 C83 130(2) . .
C114 C106 C111 117(2) . .
C83 C106 C111 109.3(19) . .
C114 C106 Sc3 82.0(11) . .
C83 C106 Sc3 67.4(9) . .
C111 C106 Sc3 105.0(9) . .
C114 C107 C80 121(2) . .
C114 C107 C103 108(2) . .
C80 C107 C103 118(3) . .
C114 C107 Sc3 79.5(11) . .
C80 C107 Sc3 62.6(9) . .
C103 C107 Sc3 94.8(8) . .
C20 C108 C83 140(4) . .
C20 C108 C110 107(2) . 2_765
C83 C108 C110 103(3) . 2_765
C20 C108 Sc3 98(2) . .
C83 C108 Sc3 54.1(14) . .
C110 C108 Sc3 90.6(19) 2_765 .
C111 C109 C113 103(2) . .
C111 C109 C104 122.3(14) . 2_765
C113 C109 C104 122(2) . 2_765
C24 C110 C112 120(3) . .
C24 C110 C108 107(2) . 2_765
C112 C110 C108 130(3) . 2_765
C109 C111 C106 105(2) . .
C109 C111 C112 112.8(18) . 2_765
C106 C111 C112 133(2) . 2_765
C66 C112 C110 117(3) . .
C66 C112 C111 123(3) . 2_765
C110 C112 C111 106(3) . 2_765
C99 C113 C114 113(2) . .
C99 C113 C109 119(2) . .
C114 C113 C109 119(2) . .
C107 C114 C106 119(2) . .
C107 C114 C113 137.4(17) . .
C106 C114 C113 96.2(18) . .
C107 C114 Sc3 72.1(10) . .
C106 C114 Sc3 66.3(10) . .
C113 C114 Sc3 104.2(8) . .
Sc1 N1 Sc3 119.5(4) . 2_765
Sc1 N1 Sc3 119.5(4) . .
Sc3 N1 Sc3 121.0(7) 2_765 .
Sc1 N1 Sc2 119.3(3) . 2_765
Sc3 N1 Sc2 87.4(4) 2_765 2_765
Sc3 N1 Sc2 64.1(3) . 2_765
Sc1 N1 Sc2 119.3(3) . .
Sc3 N1 Sc2 64.1(3) 2_765 .
Sc3 N1 Sc2 87.4(4) . .
Sc2 N1 Sc2 121.5(6) 2_765 .
N1 Sc1 C39 142.2(3) . .
N1 Sc1 C39 142.2(3) . 2_765
C39 Sc1 C39 75.6(6) . 2_765
N1 Sc1 C38 142.2(2) . .
C39 Sc1 C38 35.4(2) . .
C39 Sc1 C38 64.4(4) 2_765 .
N1 Sc1 C38 142.2(2) . 2_765
C39 Sc1 C38 64.4(4) . 2_765
C39 Sc1 C38 35.4(2) 2_765 2_765
C38 Sc1 C38 75.7(4) . 2_765
N1 Sc1 C37 142.3(2) . 2_765
C39 Sc1 C37 35.9(4) . 2_765
C39 Sc1 C37 63.8(4) 2_765 2_765
C38 Sc1 C37 64.1(3) . 2_765
C38 Sc1 C37 35.7(4) 2_765 2_765
N1 Sc1 C37 142.3(2) . .
C39 Sc1 C37 63.8(4) . .
C39 Sc1 C37 35.9(4) 2_765 .
C38 Sc1 C37 35.7(4) . .
C38 Sc1 C37 64.1(3) 2_765 .
C37 Sc1 C37 75.4(4) 2_765 .
N1 Sc1 C51 113.8(4) . 2_765
C39 Sc1 C51 28.9(5) . 2_765
C39 Sc1 C51 103.8(5) 2_765 2_765
C38 Sc1 C51 56.9(4) . 2_765
C38 Sc1 C51 84.8(5) 2_765 2_765
C37 Sc1 C51 49.5(5) 2_765 2_765
C37 Sc1 C51 90.6(4) . 2_765
N1 Sc1 C51 113.8(4) . .
C39 Sc1 C51 103.8(5) . .
C39 Sc1 C51 28.9(5) 2_765 .
C38 Sc1 C51 84.8(5) . .
C38 Sc1 C51 56.9(4) 2_765 .
C37 Sc1 C51 90.6(4) 2_765 .
C37 Sc1 C51 49.5(5) . .
C51 Sc1 C51 132.4(7) 2_765 .
N1 Sc1 C71 111.7(3) . 2_765
C39 Sc1 C71 105.9(6) . 2_765
C39 Sc1 C71 30.9(2) 2_765 2_765
C38 Sc1 C71 92.9(5) . 2_765
C38 Sc1 C71 50.6(6) 2_765 2_765
C37 Sc1 C71 86.0(5) 2_765 2_765
C37 Sc1 C71 59.0(5) . 2_765
C51 Sc1 C71 132.8(5) 2_765 2_765
C51 Sc1 C71 12.2(5) . 2_765
N1 Sc1 C71 111.7(3) . .
C39 Sc1 C71 30.9(2) . .
C39 Sc1 C71 105.9(6) 2_765 .
C38 Sc1 C71 50.6(6) . .
C38 Sc1 C71 92.9(5) 2_765 .
C37 Sc1 C71 59.0(5) 2_765 .
C37 Sc1 C71 86.0(5) . .
C51 Sc1 C71 12.2(5) 2_765 .
C51 Sc1 C71 132.8(5) . .
C71 Sc1 C71 136.6(6) 2_765 .
N1 Sc1 Sc3 30.41(12) . 2_765
C39 Sc1 Sc3 116.2(3) . 2_765
C39 Sc1 Sc3 157.3(3) 2_765 2_765
C38 Sc1 Sc3 136.6(3) . 2_765
C38 Sc1 Sc3 129.5(2) 2_765 2_765
C37 Sc1 Sc3 113.2(3) 2_765 2_765
C37 Sc1 Sc3 166.0(3) . 2_765
C51 Sc1 Sc3 87.5(4) 2_765 2_765
C51 Sc1 Sc3 137.7(4) . 2_765
C71 Sc1 Sc3 130.5(4) 2_765 2_765
C71 Sc1 Sc3 89.3(4) . 2_765
N1 Sc2 C52 168.5(5) . .
N1 Sc2 C53 150.0(4) . .
C52 Sc2 C53 37.5(5) . .
N1 Sc2 C41 141.2(4) . 2_765
C52 Sc2 C41 37.7(5) . 2_765
C53 Sc2 C41 67.6(5) . 2_765
N1 Sc2 C24 132.7(4) . .
C52 Sc2 C24 36.7(4) . .
C53 Sc2 C24 60.1(4) . .
C41 Sc2 C24 61.8(4) 2_765 .
N1 Sc2 C54 129.3(4) . .
C52 Sc2 C54 61.9(5) . .
C53 Sc2 C54 33.5(4) . .
C41 Sc2 C54 74.1(5) 2_765 .
C24 Sc2 C54 92.5(4) . .
N1 Sc2 C43 123.8(4) . 2_765
C52 Sc2 C43 62.2(5) . 2_765
C53 Sc2 C43 73.4(5) . 2_765
C41 Sc2 C43 34.4(4) 2_765 2_765
C24 Sc2 C43 94.5(4) . 2_765
C54 Sc2 C43 59.2(5) . 2_765
N1 Sc2 C28 125.0(3) . .
C52 Sc2 C28 56.7(4) . .
C53 Sc2 C28 31.4(5) . .
C41 Sc2 C28 93.5(4) 2_765 .
C24 Sc2 C28 56.7(3) . .
C54 Sc2 C28 55.8(4) . .
C43 Sc2 C28 104.8(5) 2_765 .
N1 Sc2 C26 117.3(3) . .
C52 Sc2 C26 56.9(4) . .
C53 Sc2 C26 54.7(4) . .
C41 Sc2 C26 91.9(4) 2_765 .
C24 Sc2 C26 34.1(3) . .
C54 Sc2 C26 85.9(4) . .
C43 Sc2 C26 118.8(5) 2_765 .
C28 Sc2 C26 32.3(3) . .
N1 Sc2 C59 122.1(4) . .
C52 Sc2 C59 68.6(5) . .
C53 Sc2 C59 57.7(5) . .
C41 Sc2 C59 59.3(5) 2_765 .
C24 Sc2 C59 105.2(4) . .
C54 Sc2 C59 31.0(4) . .
C43 Sc2 C59 32.0(4) 2_765 .
C28 Sc2 C59 85.6(4) . .
C26 Sc2 C59 112.4(4) . .
N1 Sc2 C40 117.6(5) . 2_765
C52 Sc2 C40 56.9(6) . 2_765
C53 Sc2 C40 92.4(6) . 2_765
C41 Sc2 C40 27.4(6) 2_765 2_765
C24 Sc2 C40 63.6(4) . 2_765
C54 Sc2 C40 101.1(6) . 2_765
C43 Sc2 C40 50.9(5) 2_765 2_765
C28 Sc2 C40 112.4(5) . 2_765
C26 Sc2 C40 97.7(4) . 2_765
C59 Sc2 C40 81.8(5) . 2_765
N1 Sc2 Sc1 30.1(3) . .
C52 Sc2 Sc1 161.0(4) . .
C53 Sc2 Sc1 124.8(3) . .
C41 Sc2 Sc1 143.7(3) 2_765 .
C24 Sc2 Sc1 154.2(3) . .
C54 Sc2 Sc1 99.2(3) . .
C43 Sc2 Sc1 111.3(4) 2_765 .
C28 Sc2 Sc1 112.4(2) . .
C26 Sc2 Sc1 123.7(3) . .
C59 Sc2 Sc1 96.4(3) . .
C40 Sc2 Sc1 134.8(4) 2_765 .
N1 Sc3 C78 169.4(6) . .
N1 Sc3 C80 150.7(7) . .
C78 Sc3 C80 37.1(3) . .
N1 Sc3 C83 139.6(8) . .
C78 Sc3 C83 39.5(9) . .
C80 Sc3 C83 67.0(8) . .
N1 Sc3 C23 134.5(5) . .
C78 Sc3 C23 35.7(2) . .
C80 Sc3 C23 61.1(6) . .
C83 Sc3 C23 62.2(6) . .
N1 Sc3 C106 125.0(6) . .
C78 Sc3 C106 60.9(6) . .
C80 Sc3 C106 67.6(6) . .
C83 Sc3 C106 34.2(3) . .
C23 Sc3 C106 93.0(5) . .
N1 Sc3 C25 121.7(5) . .
C78 Sc3 C25 53.3(5) . .
C80 Sc3 C25 54.3(5) . .
C83 Sc3 C25 90.3(7) . .
C23 Sc3 C25 32.88(17) . .
C106 Sc3 C25 113.3(6) . .
N1 Sc3 C82 125.8(5) . .
C78 Sc3 C82 56.2(6) . .
C80 Sc3 C82 33.0(2) . .
C83 Sc3 C82 94.5(7) . .
C23 Sc3 C82 57.5(3) . .
C106 Sc3 C82 100.6(5) . .
C25 Sc3 C82 31.91(16) . .
N1 Sc3 C107 129.4(7) . .
C78 Sc3 C107 60.9(8) . .
C80 Sc3 C107 31.1(9) . .
C83 Sc3 C107 73.3(8) . .
C23 Sc3 C107 91.3(7) . .
C106 Sc3 C107 54.8(9) . .
C25 Sc3 C107 83.3(9) . .
C82 Sc3 C107 54.9(9) . .
N1 Sc3 C114 120.3(7) . .
C78 Sc3 C114 69.6(6) . .
C80 Sc3 C114 54.2(8) . .
C83 Sc3 C114 61.2(5) . .
C23 Sc3 C114 105.2(6) . .
C106 Sc3 C114 31.7(3) . .
C25 Sc3 C114 108.5(7) . .
C82 Sc3 C114 82.8(7) . .
C107 Sc3 C114 28.4(11) . .
N1 Sc3 C108 118.9(8) . .
C78 Sc3 C108 54.8(10) . .
C80 Sc3 C108 90.3(9) . .
C83 Sc3 C108 29.5(5) . .
C23 Sc3 C108 56.9(10) . .
C106 Sc3 C108 58.8(8) . .
C25 Sc3 C108 89.8(10) . .
C82 Sc3 C108 108.6(9) . .
C107 Sc3 C108 102.5(9) . .
C114 Sc3 C108 89.3(9) . .
N1 Sc3 Sc1 30.1(3) . .
C78 Sc3 Sc1 160.2(6) . .
C80 Sc3 Sc1 124.1(6) . .
C83 Sc3 Sc1 141.5(7) . .
C23 Sc3 Sc1 156.0(4) . .
C106 Sc3 Sc1 110.7(5) . .
C25 Sc3 Sc1 127.0(4) . .
C82 Sc3 Sc1 112.3(3) . .
C107 Sc3 Sc1 99.4(6) . .
C114 Sc3 Sc1 94.0(5) . .
C108 Sc3 Sc1 139.1(9) . .
C10 Si1 C19 120.5(3) . .
C10 Si1 C1 106.0(4) . .
C19 Si1 C1 101.6(4) . .
C10 Si1 C20 101.4(4) . .
C19 Si1 C20 103.8(5) . .
C1 Si1 C20 125.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.380(12) .
C1 C2 1.428(11) .
C1 Si1 1.938(9) .
C2 C3 1.455(14) .
C2 C7 1.534(14) .
C3 C4 1.360(14) .
C4 C5 1.417(14) .
C4 C8 1.487(14) .
C5 C6 1.339(14) .
C6 C9 1.517(12) .
C10 C11 1.390(14) .
C10 C15 1.458(13) .
C10 Si1 1.886(9) .
C11 C12 1.412(16) .
C11 C16 1.433(19) .
C12 C13 1.36(2) .
C13 C14 1.336(18) .
C13 C17 1.567(16) .
C14 C15 1.397(13) .
C15 C18 1.466(14) .
C19 Si1 1.911(6) .
C19 Si1 1.911(6) 2_765
C20 C108 1.35(4) .
C20 C22 1.515(11) 2_765
C20 C21 1.551(14) .
C20 C40 1.646(19) .
C20 Si1 2.003(9) .
C21 C22 1.339(11) .
C21 C23 1.435(10) .
C22 C24 1.408(13) .
C22 C20 1.515(11) 2_765
C23 C78 1.419(5) .
C23 C25 1.419(5) .
C23 C42 1.44(2) .
C23 Sc3 2.417(11) .
C24 C110 1.43(4) .
C24 C52 1.474(17) .
C24 C26 1.487(14) .
C24 Sc2 2.435(9) .
C25 C26 1.365(15) .
C25 C82 1.419(5) .
C25 Sc3 2.570(12) .
C26 C28 1.443(14) .
C26 Sc2 2.609(9) .
C28 C53 1.347(19) .
C28 C30 1.428(8) .
C28 C66 1.428(8) .
C28 Sc2 2.583(8) .
C29 C31 1.384(14) .
C29 C82 1.420(15) .
C29 C30 1.482(17) .
C30 C32 1.428(8) .
C31 C103 1.419(5) .
C31 C33 1.419(5) .
C31 C48 1.45(2) .
C32 C34 1.375(16) .
C32 C94 1.428(8) .
C32 C55 1.46(2) .
C33 C35 1.419(5) .
C33 C34 1.543(17) .
C34 C36 1.370(16) .
C35 C37 1.402(13) .
C35 C90 1.419(5) .
C35 C50 1.46(2) .
C36 C56 1.38(2) .
C36 C38 1.450(9) .
C36 C70 1.450(9) .
C37 C39 1.477(16) 2_765
C37 C38 1.473(16) .
C37 Sc1 2.408(9) .
C38 C39 1.450(9) .
C38 Sc1 2.394(8) .
C39 C51 1.36(2) 2_765
C39 C71 1.450(9) .
C39 C37 1.477(16) 2_765
C39 Sc1 2.379(10) .
C40 C41 1.27(3) .
C40 C42 1.46(2) .
C40 Sc2 2.75(2) 2_765
C41 C43 1.468(18) .
C41 C52 1.477(18) 2_765
C41 Sc2 2.357(12) 2_765
C42 C44 1.390(18) .
C43 C45 1.36(2) .
C43 C59 1.44(2) 2_765
C43 Sc2 2.562(14) 2_765
C44 C46 1.39(2) .
C44 C45 1.45(2) .
C45 C47 1.47(2) .
C46 C82 1.45(2) .
C46 C48 1.46(2) .
C47 C49 1.30(3) .
C47 C58 1.56(2) 2_765
C48 C49 1.36(3) .
C49 C50 1.46(3) .
C50 C51 1.46(2) .
C51 C39 1.36(2) 2_765
C51 C57 1.50(2) 2_765
C51 Sc1 2.815(16) .
C52 C53 1.44(2) .
C52 C41 1.477(19) 2_765
C52 Sc2 2.190(15) .
C53 C54 1.409(16) .
C53 Sc2 2.273(14) .
C54 C59 1.396(18) .
C54 C55 1.48(2) .
C54 Sc2 2.539(14) .
C55 C56 1.43(2) .
C56 C57 1.45(2) .
C57 C58 1.32(2) .
C57 C51 1.50(2) 2_765
C58 C59 1.53(2) .
C58 C47 1.56(2) 2_765
C59 C43 1.44(2) 2_765
C59 Sc2 2.668(14) .
C66 C112 1.37(4) .
C66 C94 1.428(8) .
C70 C104 1.419(5) .
C70 C71 1.450(9) .
C71 C99 1.48(4) 2_765
C71 Sc1 2.82(2) .
C78 C80 1.419(5) .
C78 C83 1.52(4) .
C78 Sc3 2.133(18) .
C80 C107 1.34(3) .
C80 C82 1.419(5) .
C80 Sc3 2.304(18) .
C82 Sc3 2.592(11) .
C83 C108 1.419(5) .
C83 C106 1.419(5) .
C83 Sc3 2.33(2) .
C90 C103 1.419(5) .
C90 C99 1.52(4) .
C94 C104 1.419(5) .
C99 C113 1.419(5) .
C99 C71 1.48(4) 2_765
C103 C107 1.44(4) .
C104 C109 1.46(3) 2_765
C106 C114 1.419(5) .
C106 C111 1.419(5) .
C106 Sc3 2.476(19) .
C107 C114 1.30(5) .
C107 Sc3 2.591(18) .
C108 C110 1.67(6) 2_765
C108 Sc3 2.86(4) .
C109 C111 1.419(5) .
C109 C113 1.419(5) .
C109 C104 1.46(3) 2_765
C110 C112 1.48(5) .
C110 C108 1.67(6) 2_765
C111 C112 1.49(4) 2_765
C112 C111 1.49(4) 2_765
C113 C114 1.419(5) .
C114 Sc3 2.68(2) .
N1 Sc1 1.989(13) .
N1 Sc3 2.007(10) 2_765
N1 Sc3 2.007(10) .
N1 Sc2 2.022(7) 2_765
N1 Sc2 2.022(7) .
Sc1 C39 2.379(10) 2_765
Sc1 C38 2.394(8) 2_765
Sc1 C37 2.408(9) 2_765
Sc1 C51 2.815(16) 2_765
Sc1 C71 2.82(2) 2_765
Sc1 Sc3 3.452(9) 2_765
Sc2 C41 2.357(12) 2_765
Sc2 C43 2.562(14) 2_765
Sc2 C40 2.75(2) 2_765
