# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mn2142
_database_code_depnum_ccdc_archive 'CCDC 1421222'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'PCBM-Sc3N@D5h-C80 CS2 solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H14 N O2 Sc3, C S2'
_chemical_formula_sum            'C93 H14 N O2 S2 Sc3'
_chemical_formula_weight         1376.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0132 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2813 0.4409 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1430 0.1480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.9441(6)
_cell_length_b                   15.7417(6)
_cell_length_c                   14.9924(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4706.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_F_000             2760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    0.734
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'ALS Beamline 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with ApexII detector'
_diffrn_measurement_method       'ω/φ scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            64302
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.797
_diffrn_reflns_theta_max         27.820
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8566
_reflns_number_gt                7646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8566
_refine_ls_number_parameters     901
_refine_ls_number_restraints     715
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.1649
_refine_ls_wR_factor_ref         0.4000
_refine_ls_wR_factor_gt          0.3903
_refine_ls_goodness_of_fit_ref   1.920
_refine_ls_restrained_S_all      2.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.28260(12) 0.94037(17) 0.49970(17) 0.0272(7) Uani 1 1 d . . . . .
Sc2 Sc 0.12033(19) 0.8645(4) 0.4872(3) 0.0696(14) Uani 1 1 d . . . . .
Sc3 Sc 0.2059(2) 0.9508(4) 0.2909(3) 0.0691(14) Uani 1 1 d . . . . .
N1 N 0.2004(4) 0.9177(5) 0.4197(6) 0.0085(16) Uiso 1 1 d . . . . .
C1 C 0.2465(12) 0.6983(13) 0.2812(16) 0.063(3) Uani 1 1 d . U . . .
C2 C 0.2125(13) 0.6644(12) 0.3487(18) 0.062(3) Uani 1 1 d . U . . .
C3 C 0.2597(13) 0.6686(14) 0.4278(19) 0.066(4) Uani 1 1 d . U . . .
C4 C 0.3209(10) 0.7096(12) 0.3991(16) 0.058(3) Uani 1 1 d . U . . .
C5 C 0.3116(11) 0.7254(13) 0.3133(16) 0.063(4) Uani 1 1 d . U . . .
C6 C 0.3416(11) 0.7980(16) 0.2730(15) 0.063(4) Uani 1 1 d . U . . .
C7 C 0.3053(12) 0.8431(17) 0.2036(13) 0.063(3) Uani 1 1 d . U . . .
C8 C 0.2386(12) 0.8140(16) 0.1725(12) 0.063(3) Uani 1 1 d . U . . .
C9 C 0.2117(12) 0.7445(15) 0.2137(14) 0.063(3) Uani 1 1 d . U . . .
C10 C 0.1422(11) 0.7459(15) 0.2175(14) 0.058(3) Uani 1 1 d . U . . .
C11 C 0.1048(11) 0.7060(14) 0.2995(16) 0.060(3) Uani 1 1 d . U . . .
C12 C 0.1444(13) 0.6684(13) 0.3633(18) 0.064(4) Uani 1 1 d . U . . .
C13 C 0.1179(12) 0.6756(13) 0.4512(17) 0.064(4) Uani 1 1 d . U . . .
C14 C 0.1655(11) 0.6833(13) 0.5270(16) 0.061(3) Uani 1 1 d . U . . .
C15 C 0.2332(13) 0.6802(14) 0.5165(18) 0.065(4) Uani 1 1 d . U . . .
C16 C 0.2738(12) 0.7286(14) 0.5687(15) 0.062(3) Uani 1 1 d . U . . .
C17 C 0.3362(10) 0.7717(13) 0.5412(15) 0.056(3) Uani 1 1 d . U . . .
C18 C 0.3587(10) 0.7653(14) 0.4519(16) 0.058(3) Uani 1 1 d . U . . .
C19 C 0.3888(8) 0.8335(14) 0.4181(15) 0.053(3) Uani 1 1 d . U . . .
C20 C 0.3784(10) 0.8510(16) 0.3264(17) 0.062(3) Uani 1 1 d . U . . .
C21 C 0.3804(10) 0.9432(16) 0.3190(16) 0.058(3) Uani 1 1 d . U . . .
C22 C 0.3442(12) 0.9873(17) 0.2597(15) 0.064(3) Uani 1 1 d . U . . .
C23 C 0.3070(12) 0.9352(16) 0.1934(13) 0.060(3) Uani 1 1 d . U . . .
C24 C 0.2405(13) 0.9631(17) 0.1524(12) 0.061(3) Uani 1 1 d . U . . .
C25 C 0.2007(11) 0.8905(16) 0.1411(10) 0.054(3) Uani 1 1 d . U . . .
C26 C 0.1300(11) 0.8918(15) 0.1598(11) 0.055(3) Uani 1 1 d . U . . .
C27 C 0.1000(10) 0.8198(14) 0.1949(11) 0.050(3) Uani 1 1 d . U . . .
C28 C 0.0464(8) 0.8222(14) 0.2507(11) 0.046(3) Uani 1 1 d . U . . .
C29 C 0.0485(9) 0.7575(13) 0.3133(13) 0.051(3) Uani 1 1 d . U . . .
C30 C 0.0259(9) 0.7705(14) 0.4033(15) 0.057(3) Uani 1 1 d . U . . .
C31 C 0.0586(10) 0.7265(14) 0.4697(16) 0.060(3) Uani 1 1 d . U . . .
C32 C 0.0674(12) 0.7583(15) 0.5626(14) 0.060(3) Uani 1 1 d . U . . .
C33 C 0.1308(11) 0.7386(14) 0.5915(14) 0.058(3) Uani 1 1 d . U . . .
C34 C 0.1727(12) 0.7961(16) 0.6467(13) 0.059(3) Uani 1 1 d . U . . .
C35 C 0.2420(10) 0.7892(14) 0.6389(12) 0.053(3) Uani 1 1 d . U . . .
C36 C 0.2892(9) 0.8575(13) 0.6467(11) 0.045(3) Uani 1 1 d . U . . .
C37 C 0.3473(9) 0.8430(12) 0.5918(13) 0.046(3) Uani 1 1 d . U . . .
C38 C 0.3932(8) 0.9097(11) 0.5601(13) 0.040(3) Uani 1 1 d . U . . .
C39 C 0.4009(8) 0.9083(12) 0.4687(14) 0.045(3) Uani 1 1 d . U . . .
C40 C 0.3939(8) 0.9779(14) 0.4107(14) 0.052(3) Uani 1 1 d . U . . .
C41 C 0.3652(10) 1.0560(13) 0.4282(16) 0.054(3) Uani 1 1 d . U . . .
C42 C 0.3409(9) 1.0784(11) 0.5159(14) 0.048(3) Uani 1 1 d . U . . .
C43 C 0.3476(9) 1.0316(12) 0.5992(12) 0.044(3) Uani 1 1 d . U . . .
C44 C 0.2874(9) 1.0198(13) 0.6421(11) 0.045(3) Uani 1 1 d . U . . .
C45 C 0.2650(10) 0.9339(13) 0.6699(11) 0.047(3) Uani 1 1 d . U . . .
C46 C 0.1872(11) 0.9444(15) 0.6823(10) 0.050(3) Uani 1 1 d . U . . .
C47 C 0.1490(11) 0.8692(16) 0.6710(11) 0.056(3) Uani 1 1 d . U . . .
C48 C 0.0767(11) 0.8938(17) 0.6370(12) 0.062(3) Uani 1 1 d . U . . .
C49 C 0.0386(11) 0.8362(17) 0.5869(15) 0.063(3) Uani 1 1 d . U . . .
C50 C 0.0058(8) 0.8817(16) 0.5234(14) 0.058(3) Uani 1 1 d . U . . .
C51 C -0.0036(8) 0.8505(15) 0.4286(15) 0.055(3) Uani 1 1 d . U . . .
C52 C -0.0068(9) 0.9128(14) 0.3636(15) 0.054(3) Uani 1 1 d . U . . .
C53 C 0.0166(8) 0.9042(13) 0.2751(12) 0.047(3) Uani 1 1 d . U . . .
C54 C 0.0432(10) 0.9780(15) 0.2441(14) 0.057(3) Uani 1 1 d . U . . .
C55 C 0.1013(11) 0.9770(15) 0.1829(12) 0.056(3) Uani 1 1 d . U . . .
C56 C 0.1491(11) 1.0457(14) 0.1864(13) 0.058(3) Uani 1 1 d . U . . .
C57 C 0.2203(12) 1.0367(16) 0.1746(14) 0.060(3) Uani 1 1 d . U . . .
C58 C 0.2538(13) 1.0891(15) 0.2345(14) 0.060(3) Uani 1 1 d . U . . .
C59 C 0.3130(11) 1.0705(14) 0.2786(14) 0.059(3) Uani 1 1 d . U . . .
C60 C 0.3268(11) 1.0986(14) 0.3628(17) 0.061(3) Uani 1 1 d . U . . .
C61 C 0.2753(12) 1.1485(12) 0.4051(18) 0.062(3) Uani 1 1 d . U . . .
C62 C 0.2803(11) 1.1315(11) 0.5059(18) 0.057(3) Uani 1 1 d . U . . .
C63 C 0.2258(13) 1.1297(14) 0.5614(18) 0.065(4) Uani 1 1 d . U . . .
C64 C 0.2294(12) 1.0688(14) 0.6282(14) 0.057(3) Uani 1 1 d . U . . .
C65 C 0.1673(11) 1.0236(16) 0.6567(12) 0.058(3) Uani 1 1 d . U . . .
C66 C 0.1095(13) 1.0446(17) 0.6213(15) 0.066(4) Uani 1 1 d . U . . .
C67 C 0.0656(11) 0.9819(17) 0.6121(14) 0.066(4) Uani 1 1 d . U . . .
C68 C 0.0120(10) 0.9692(18) 0.5271(17) 0.067(4) Uani 1 1 d . U . . .
C69 C 0.0141(11) 1.0276(18) 0.472(2) 0.071(4) Uani 1 1 d . U . . .
C70 C 0.0015(9) 1.0023(17) 0.3927(18) 0.065(3) Uani 1 1 d . U . . .
C71 C 0.0363(11) 1.0396(15) 0.3014(18) 0.066(4) Uani 1 1 d . U . . .
C72 C 0.0867(13) 1.1096(15) 0.3055(19) 0.070(4) Uani 1 1 d . U . . .
C73 C 0.1334(14) 1.1078(16) 0.2552(17) 0.068(4) Uani 1 1 d . U . . .
C74 C 0.2026(14) 1.1367(15) 0.2836(19) 0.070(4) Uani 1 1 d . U . . .
C75 C 0.2113(14) 1.1656(14) 0.373(2) 0.071(4) Uani 1 1 d . U . . .
C76 C 0.1601(14) 1.1720(12) 0.430(2) 0.070(4) Uani 1 1 d . U . . .
C77 C 0.1636(13) 1.1522(12) 0.5233(17) 0.066(4) Uani 1 1 d . U . . .
C78 C 0.1064(14) 1.1115(16) 0.5526(19) 0.072(4) Uani 1 1 d . U . . .
C79 C 0.0628(12) 1.1064(15) 0.477(2) 0.072(4) Uani 1 1 d . U . . .
C80 C 0.0877(13) 1.1388(13) 0.4075(19) 0.071(4) Uani 1 1 d . U . . .
O1 O 0.5434(5) 0.7794(8) 0.9218(7) 0.037(2) Uani 1 1 d . . . . .
O2 O 0.5578(12) 0.7568(17) 0.7822(12) 0.101(8) Uani 1 1 d . . . . .
C81 C 0.4130(8) 0.9807(13) 0.6175(10) 0.042(4) Uani 1 1 d . . . . .
C82 C 0.4218(8) 0.9593(14) 0.7186(10) 0.042(4) Uani 1 1 d . . . . .
H82A H 0.4323 1.0119 0.7520 0.051 Uiso 1 1 calc R U . . .
H82B H 0.3794 0.9359 0.7424 0.051 Uiso 1 1 calc R U . . .
C83 C 0.4781(9) 0.8949(14) 0.7321(10) 0.044(4) Uani 1 1 d . . . . .
H83A H 0.5216 0.9219 0.7181 0.052 Uiso 1 1 calc R U . . .
H83B H 0.4716 0.8467 0.6906 0.052 Uiso 1 1 calc R U . . .
C84 C 0.4794(7) 0.8614(11) 0.8292(10) 0.035(3) Uani 1 1 d . . . . .
H84A H 0.4894 0.9086 0.8707 0.042 Uiso 1 1 calc R U . . .
H84B H 0.4349 0.8379 0.8450 0.042 Uiso 1 1 calc R U . . .
C85 C 0.5311(7) 0.7944(10) 0.8380(9) 0.029(3) Uani 1 1 d . . . . .
C86 C 0.5932(9) 0.7067(10) 0.9385(14) 0.047(4) Uani 1 1 d . . . . .
H86A H 0.5997 0.6995 1.0028 0.071 Uiso 1 1 calc R U . . .
H86B H 0.5753 0.6540 0.9130 0.071 Uiso 1 1 calc R U . . .
H86C H 0.6362 0.7203 0.9103 0.071 Uiso 1 1 calc R U . . .
C87 C 0.4744(7) 1.0312(10) 0.5874(10) 0.032(3) Uani 1 1 d . . . . .
C88 C 0.5299(7) 0.9914(8) 0.5469(9) 0.027(3) Uani 1 1 d . . . . .
H88 H 0.5284 0.9322 0.5349 0.033 Uiso 1 1 calc R U . . .
C89 C 0.5857(7) 1.0367(10) 0.5248(10) 0.031(3) Uani 1 1 d . . . . .
H89 H 0.6222 1.0095 0.4958 0.037 Uiso 1 1 calc R U . . .
C90 C 0.5889(8) 1.1218(10) 0.5444(11) 0.037(3) Uani 1 1 d . . . . .
H90 H 0.6271 1.1540 0.5277 0.044 Uiso 1 1 calc R U . . .
C91 C 0.5335(9) 1.1625(11) 0.5909(12) 0.043(4) Uani 1 1 d . . . . .
H91 H 0.5351 1.2207 0.6075 0.052 Uiso 1 1 calc R U . . .
C92 C 0.4800(8) 1.1138(12) 0.6093(11) 0.040(4) Uani 1 1 d . . . . .
H92 H 0.4435 1.1395 0.6399 0.049 Uiso 1 1 calc R U . . .
C93 C 0.2815(7) 0.4356(9) 0.4079(10) 0.028(3) Uiso 1 1 d . . . . .
S1 S 0.2242(3) 0.3742(4) 0.3925(4) 0.0570(13) Uani 1 1 d . . . . .
S2 S 0.3407(2) 0.4943(3) 0.4241(4) 0.0512(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N1 2.062(9) . ?
Sc1 C38 2.433(15) . ?
Sc1 C37 2.433(15) . ?
Sc1 C43 2.443(15) . ?
Sc1 C39 2.456(16) . ?
Sc1 C44 2.476(15) . ?
Sc1 C42 2.476(15) . ?
Sc1 C36 2.564(16) . ?
Sc1 C45 2.578(16) . ?
Sc1 C40 2.657(17) . ?
Sc1 C41 2.678(17) . ?
Sc1 Sc2 3.455(4) . ?
Sc2 N1 2.069(9) . ?
Sc2 C49 2.255(19) . ?
Sc2 C32 2.277(17) . ?
Sc2 C50 2.363(16) . ?
Sc2 C48 2.452(17) . ?
Sc2 C31 2.510(18) . ?
Sc2 C33 2.533(18) . ?
Sc2 C51 2.632(17) . ?
Sc2 C30 2.706(18) . ?
Sc2 C68 2.78(2) . ?
Sc2 C47 2.815(18) . ?
Sc2 C34 2.82(2) . ?
Sc3 N1 2.002(10) . ?
Sc3 C24 2.197(19) . ?
Sc3 C57 2.226(18) . ?
Sc3 C25 2.441(15) . ?
Sc3 C56 2.443(16) . ?
Sc3 C23 2.50(2) . ?
Sc3 C58 2.523(18) . ?
Sc3 C26 2.649(17) . ?
Sc3 C55 2.673(17) . ?
Sc3 C59 2.854(17) . ?
Sc3 C22 2.85(2) . ?
Sc3 C8 2.87(2) . ?
C1 C2 1.33(4) . ?
C1 C9 1.43(4) . ?
C1 C5 1.45(3) . ?
C2 C12 1.38(4) . ?
C2 C3 1.52(4) . ?
C3 C15 1.44(4) . ?
C3 C4 1.45(4) . ?
C4 C5 1.32(3) . ?
C4 C18 1.40(3) . ?
C5 C6 1.42(4) . ?
C6 C20 1.37(3) . ?
C6 C7 1.45(4) . ?
C7 C23 1.46(4) . ?
C7 C8 1.48(3) . ?
C8 C9 1.37(4) . ?
C8 C25 1.50(4) . ?
C9 C10 1.39(3) . ?
C10 C27 1.47(3) . ?
C10 C11 1.57(4) . ?
C11 C12 1.37(4) . ?
C11 C29 1.40(3) . ?
C12 C13 1.43(4) . ?
C13 C31 1.45(4) . ?
C13 C14 1.49(3) . ?
C14 C15 1.36(3) . ?
C14 C33 1.47(4) . ?
C15 C16 1.36(4) . ?
C16 C17 1.48(3) . ?
C16 C35 1.56(4) . ?
C17 C37 1.37(3) . ?
C17 C18 1.42(3) . ?
C18 C19 1.33(3) . ?
C19 C20 1.42(3) . ?
C19 C39 1.42(3) . ?
C20 C21 1.46(4) . ?
C21 C22 1.34(4) . ?
C21 C40 1.50(3) . ?
C22 C59 1.48(4) . ?
C22 C23 1.49(3) . ?
C23 C24 1.53(4) . ?
C24 C57 1.27(4) . ?
C24 C25 1.40(3) . ?
C25 C26 1.44(3) . ?
C26 C27 1.39(3) . ?
C26 C55 1.50(4) . ?
C27 C28 1.36(3) . ?
C28 C29 1.38(3) . ?
C28 C53 1.47(3) . ?
C29 C30 1.44(3) . ?
C30 C31 1.38(3) . ?
C30 C51 1.44(3) . ?
C31 C32 1.49(3) . ?
C32 C33 1.37(3) . ?
C32 C49 1.40(4) . ?
C33 C34 1.48(3) . ?
C34 C47 1.30(3) . ?
C34 C35 1.39(3) . ?
C35 C36 1.43(3) . ?
C36 C45 1.34(3) . ?
C36 C37 1.44(3) . ?
C37 C38 1.47(3) . ?
C38 C39 1.38(3) . ?
C38 C81 1.46(3) . ?
C39 C40 1.41(3) . ?
C40 C41 1.38(3) . ?
C41 C60 1.41(3) . ?
C41 C42 1.44(3) . ?
C42 C43 1.46(3) . ?
C42 C62 1.48(3) . ?
C43 C44 1.38(3) . ?
C43 C81 1.56(3) . ?
C44 C64 1.41(3) . ?
C44 C45 1.48(3) . ?
C45 C46 1.57(3) . ?
C46 C65 1.36(3) . ?
C46 C47 1.42(3) . ?
C47 C48 1.58(3) . ?
C48 C49 1.40(4) . ?
C48 C67 1.45(4) . ?
C49 C50 1.36(3) . ?
C50 C68 1.39(4) . ?
C50 C51 1.52(3) . ?
C51 C52 1.39(3) . ?
C52 C53 1.41(3) . ?
C52 C70 1.49(3) . ?
C53 C54 1.36(3) . ?
C54 C71 1.30(3) . ?
C54 C55 1.48(3) . ?
C55 C56 1.44(3) . ?
C56 C57 1.44(3) . ?
C56 C73 1.46(4) . ?
C57 C58 1.39(3) . ?
C58 C59 1.38(3) . ?
C58 C74 1.46(4) . ?
C59 C60 1.37(3) . ?
C60 C61 1.44(4) . ?
C61 C75 1.39(4) . ?
C61 C62 1.54(4) . ?
C62 C63 1.37(4) . ?
C63 C64 1.39(4) . ?
C63 C77 1.41(3) . ?
C64 C65 1.49(4) . ?
C65 C66 1.31(3) . ?
C66 C67 1.33(4) . ?
C66 C78 1.48(4) . ?
C67 C68 1.68(4) . ?
C68 C69 1.23(4) . ?
C69 C70 1.28(4) . ?
C69 C79 1.58(4) . ?
C70 C71 1.64(4) . ?
C71 C72 1.49(4) . ?
C72 C73 1.20(4) . ?
C72 C80 1.60(4) . ?
C73 C74 1.51(4) . ?
C74 C75 1.43(4) . ?
C75 C76 1.33(4) . ?
C76 C77 1.43(4) . ?
C76 C80 1.57(4) . ?
C77 C78 1.38(4) . ?
C78 C79 1.43(4) . ?
C79 C80 1.26(4) . ?
O1 C85 1.301(18) . ?
O1 C86 1.53(2) . ?
O2 C85 1.15(2) . ?
C81 C87 1.53(2) . ?
C81 C82 1.56(2) . ?
C82 C83 1.52(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.55(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.48(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C92 1.35(3) . ?
C87 C88 1.41(2) . ?
C88 C89 1.36(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.37(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.45(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.34(3) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 S1 1.513(15) . ?
C93 S2 1.520(15) . ?

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
_geom_angle_publ_flag
N1 Sc1 C38 154.6(5) . . ?
N1 Sc1 C37 130.0(5) . . ?
C38 Sc1 C37 35.2(6) . . ?
N1 Sc1 C43 151.5(5) . . ?
C38 Sc1 C43 53.7(6) . . ?
C37 Sc1 C43 75.1(7) . . ?
N1 Sc1 C39 128.1(5) . . ?
C38 Sc1 C39 32.8(7) . . ?
C37 Sc1 C39 57.9(7) . . ?
C43 Sc1 C39 74.1(6) . . ?
N1 Sc1 C44 128.3(5) . . ?
C38 Sc1 C44 75.2(6) . . ?
C37 Sc1 C44 79.0(7) . . ?
C43 Sc1 C44 32.5(6) . . ?
C39 Sc1 C44 103.3(6) . . ?
N1 Sc1 C42 125.6(5) . . ?
C38 Sc1 C42 73.3(6) . . ?
C37 Sc1 C42 104.4(7) . . ?
C43 Sc1 C42 34.4(7) . . ?
C39 Sc1 C42 75.4(7) . . ?
C44 Sc1 C42 56.9(7) . . ?
N1 Sc1 C36 116.9(5) . . ?
C38 Sc1 C36 62.1(6) . . ?
C37 Sc1 C36 33.3(7) . . ?
C43 Sc1 C36 75.4(7) . . ?
C39 Sc1 C36 90.5(7) . . ?
C44 Sc1 C36 60.9(7) . . ?
C42 Sc1 C36 109.8(6) . . ?
N1 Sc1 C45 117.5(5) . . ?
C38 Sc1 C45 75.3(6) . . ?
C37 Sc1 C45 59.0(7) . . ?
C43 Sc1 C45 59.4(6) . . ?
C39 Sc1 C45 108.0(7) . . ?
C44 Sc1 C45 34.1(7) . . ?
C42 Sc1 C45 90.1(7) . . ?
C36 Sc1 C45 30.3(7) . . ?
N1 Sc1 C40 114.2(5) . . ?
C38 Sc1 C40 58.2(6) . . ?
C37 Sc1 C40 89.0(7) . . ?
C43 Sc1 C40 74.5(6) . . ?
C39 Sc1 C40 31.6(7) . . ?
C44 Sc1 C40 106.8(7) . . ?
C42 Sc1 C40 57.4(7) . . ?
C36 Sc1 C40 120.1(6) . . ?
C45 Sc1 C40 128.3(6) . . ?
N1 Sc1 C41 111.9(5) . . ?
C38 Sc1 C41 74.1(6) . . ?
C37 Sc1 C41 109.2(7) . . ?
C43 Sc1 C41 61.2(7) . . ?
C39 Sc1 C41 58.3(7) . . ?
C44 Sc1 C41 88.7(7) . . ?
C42 Sc1 C41 32.2(7) . . ?
C36 Sc1 C41 131.1(6) . . ?
C45 Sc1 C41 120.4(7) . . ?
C40 Sc1 C41 30.0(7) . . ?
N1 Sc1 Sc2 33.3(3) . . ?
C38 Sc1 Sc2 143.2(4) . . ?
C37 Sc1 Sc2 108.0(5) . . ?
C43 Sc1 Sc2 137.2(5) . . ?
C39 Sc1 Sc2 144.9(5) . . ?
C44 Sc1 Sc2 104.9(5) . . ?
C42 Sc1 Sc2 138.5(5) . . ?
C36 Sc1 Sc2 85.3(4) . . ?
C45 Sc1 Sc2 85.0(5) . . ?
C40 Sc1 Sc2 146.3(5) . . ?
C41 Sc1 Sc2 142.1(5) . . ?
N1 Sc2 C49 164.2(8) . . ?
N1 Sc2 C32 154.0(8) . . ?
C49 Sc2 C32 36.0(10) . . ?
N1 Sc2 C50 144.3(7) . . ?
C49 Sc2 C50 34.1(9) . . ?
C32 Sc2 C50 61.4(9) . . ?
N1 Sc2 C48 130.2(7) . . ?
C49 Sc2 C48 34.3(9) . . ?
C32 Sc2 C48 61.3(9) . . ?
C50 Sc2 C48 54.9(8) . . ?
N1 Sc2 C31 132.7(7) . . ?
C49 Sc2 C31 62.9(9) . . ?
C32 Sc2 C31 35.9(8) . . ?
C50 Sc2 C31 69.5(9) . . ?
C48 Sc2 C31 94.9(8) . . ?
N1 Sc2 C33 123.7(6) . . ?
C49 Sc2 C33 59.8(9) . . ?
C32 Sc2 C33 32.6(8) . . ?
C50 Sc2 C33 91.6(8) . . ?
C48 Sc2 C33 67.1(9) . . ?
C31 Sc2 C33 55.1(7) . . ?
N1 Sc2 C51 126.5(6) . . ?
C49 Sc2 C51 61.7(8) . . ?
C32 Sc2 C51 70.7(8) . . ?
C50 Sc2 C51 34.8(7) . . ?
C48 Sc2 C51 89.3(8) . . ?
C31 Sc2 C51 55.4(8) . . ?
C33 Sc2 C51 102.6(7) . . ?
N1 Sc2 C30 122.1(5) . . ?
C49 Sc2 C30 72.4(8) . . ?
C32 Sc2 C30 60.4(8) . . ?
C50 Sc2 C30 59.8(7) . . ?
C48 Sc2 C30 106.4(7) . . ?
C31 Sc2 C30 30.3(7) . . ?
C33 Sc2 C30 85.2(7) . . ?
C51 Sc2 C30 31.3(7) . . ?
N1 Sc2 C68 117.7(7) . . ?
C49 Sc2 C68 54.1(9) . . ?
C32 Sc2 C68 88.2(9) . . ?
C50 Sc2 C68 29.8(9) . . ?
C48 Sc2 C68 54.3(8) . . ?
C31 Sc2 C68 98.9(8) . . ?
C33 Sc2 C68 113.3(8) . . ?
C51 Sc2 C68 52.6(7) . . ?
C30 Sc2 C68 83.3(8) . . ?
N1 Sc2 C47 108.2(5) . . ?
C49 Sc2 C47 60.2(7) . . ?
C32 Sc2 C47 68.1(8) . . ?
C50 Sc2 C47 88.2(7) . . ?
C48 Sc2 C47 34.0(7) . . ?
C31 Sc2 C47 103.0(7) . . ?
C33 Sc2 C47 53.1(7) . . ?
C51 Sc2 C47 121.3(7) . . ?
C30 Sc2 C47 127.6(7) . . ?
C68 Sc2 C47 86.1(8) . . ?
N1 Sc2 C34 106.5(5) . . ?
C49 Sc2 C34 68.3(8) . . ?
C32 Sc2 C34 58.1(8) . . ?
C50 Sc2 C34 101.9(7) . . ?
C48 Sc2 C34 55.1(8) . . ?
C31 Sc2 C34 86.6(7) . . ?
C33 Sc2 C34 31.6(7) . . ?
C51 Sc2 C34 126.7(7) . . ?
C30 Sc2 C34 116.3(7) . . ?
C68 Sc2 C34 109.4(8) . . ?
C47 Sc2 C34 26.6(7) . . ?
N1 Sc3 C24 162.1(8) . . ?
N1 Sc3 C57 157.0(8) . . ?
C24 Sc3 C57 33.4(10) . . ?
N1 Sc3 C25 141.6(7) . . ?
C24 Sc3 C25 34.7(8) . . ?
C57 Sc3 C25 61.4(9) . . ?
N1 Sc3 C56 138.8(7) . . ?
C24 Sc3 C56 59.0(10) . . ?
C57 Sc3 C56 35.5(8) . . ?
C25 Sc3 C56 68.2(9) . . ?
N1 Sc3 C23 125.6(7) . . ?
C24 Sc3 C23 37.2(9) . . ?
C57 Sc3 C23 59.9(9) . . ?
C25 Sc3 C23 57.2(7) . . ?
C56 Sc3 C23 93.4(9) . . ?
N1 Sc3 C58 124.7(6) . . ?
C24 Sc3 C58 59.2(9) . . ?
C57 Sc3 C58 33.3(8) . . ?
C25 Sc3 C58 92.5(8) . . ?
C56 Sc3 C58 55.5(7) . . ?
C23 Sc3 C58 65.4(9) . . ?
N1 Sc3 C26 126.4(6) . . ?
C24 Sc3 C26 60.6(7) . . ?
C57 Sc3 C26 72.9(8) . . ?
C25 Sc3 C26 32.5(7) . . ?
C56 Sc3 C26 58.2(7) . . ?
C23 Sc3 C26 89.6(7) . . ?
C58 Sc3 C26 105.7(7) . . ?
N1 Sc3 C55 125.6(6) . . ?
C24 Sc3 C55 70.0(8) . . ?
C57 Sc3 C55 62.1(7) . . ?
C25 Sc3 C55 57.9(8) . . ?
C56 Sc3 C55 32.4(7) . . ?
C23 Sc3 C55 106.8(8) . . ?
C58 Sc3 C55 87.7(7) . . ?
C26 Sc3 C55 32.7(8) . . ?
N1 Sc3 C59 106.0(5) . . ?
C24 Sc3 C59 69.3(8) . . ?
C57 Sc3 C59 56.7(7) . . ?
C25 Sc3 C59 103.2(7) . . ?
C56 Sc3 C59 84.4(7) . . ?
C23 Sc3 C59 54.9(8) . . ?
C58 Sc3 C59 29.0(7) . . ?
C26 Sc3 C59 127.7(6) . . ?
C55 Sc3 C59 116.3(7) . . ?
N1 Sc3 C22 105.3(6) . . ?
C24 Sc3 C22 61.6(8) . . ?
C57 Sc3 C22 68.0(8) . . ?
C25 Sc3 C22 88.2(7) . . ?
C56 Sc3 C22 102.7(7) . . ?
C23 Sc3 C22 31.3(7) . . ?
C58 Sc3 C22 53.6(8) . . ?
C26 Sc3 C22 120.0(7) . . ?
C55 Sc3 C22 128.6(7) . . ?
C59 Sc3 C22 30.0(8) . . ?
N1 Sc3 C8 114.4(6) . . ?
C24 Sc3 C8 53.8(9) . . ?
C57 Sc3 C8 86.7(9) . . ?
C25 Sc3 C8 31.5(8) . . ?
C56 Sc3 C8 99.6(8) . . ?
C23 Sc3 C8 51.8(7) . . ?
C58 Sc3 C8 110.8(8) . . ?
C26 Sc3 C8 53.6(7) . . ?
C55 Sc3 C8 85.3(8) . . ?
C59 Sc3 C8 106.6(7) . . ?
C22 Sc3 C8 80.2(7) . . ?
Sc3 N1 Sc1 118.2(4) . . ?
Sc3 N1 Sc2 128.3(5) . . ?
Sc1 N1 Sc2 113.5(4) . . ?
C2 C1 C9 120(2) . . ?
C2 C1 C5 109(2) . . ?
C9 C1 C5 121(2) . . ?
C1 C2 C12 127(3) . . ?
C1 C2 C3 105(2) . . ?
C12 C2 C3 119(2) . . ?
C15 C3 C4 122(2) . . ?
C15 C3 C2 120(2) . . ?
C4 C3 C2 108(2) . . ?
C5 C4 C18 120(2) . . ?
C5 C4 C3 105(2) . . ?
C18 C4 C3 124(2) . . ?
C4 C5 C6 120(2) . . ?
C4 C5 C1 113(2) . . ?
C6 C5 C1 118(2) . . ?
C20 C6 C5 118(2) . . ?
C20 C6 C7 113(2) . . ?
C5 C6 C7 119(2) . . ?
C6 C7 C23 123(2) . . ?
C6 C7 C8 121(2) . . ?
C23 C7 C8 107(2) . . ?
C9 C8 C7 117(2) . . ?
C9 C8 C25 126(2) . . ?
C7 C8 C25 108(2) . . ?
C9 C8 Sc3 103.4(11) . . ?
C7 C8 Sc3 77.1(11) . . ?
C25 C8 Sc3 58.4(8) . . ?
C8 C9 C10 113(2) . . ?
C8 C9 C1 123(2) . . ?
C10 C9 C1 118(2) . . ?
C9 C10 C27 125(2) . . ?
C9 C10 C11 120(2) . . ?
C27 C10 C11 103.0(18) . . ?
C12 C11 C29 127(2) . . ?
C12 C11 C10 116(2) . . ?
C29 C11 C10 105(2) . . ?
C11 C12 C2 118(2) . . ?
C11 C12 C13 113(2) . . ?
C2 C12 C13 121(2) . . ?
C12 C13 C31 121(2) . . ?
C12 C13 C14 118(2) . . ?
C31 C13 C14 109(2) . . ?
C15 C14 C33 124(2) . . ?
C15 C14 C13 123(2) . . ?
C33 C14 C13 104(2) . . ?
C16 C15 C14 120(3) . . ?
C16 C15 C3 113(2) . . ?
C14 C15 C3 118(2) . . ?
C15 C16 C17 127(2) . . ?
C15 C16 C35 119(2) . . ?
C17 C16 C35 104.5(19) . . ?
C37 C17 C18 122(2) . . ?
C37 C17 C16 111(2) . . ?
C18 C17 C16 120(2) . . ?
C19 C18 C4 122(2) . . ?
C19 C18 C17 116(2) . . ?
C4 C18 C17 114(2) . . ?
C18 C19 C20 117(2) . . ?
C18 C19 C39 123(2) . . ?
C20 C19 C39 112(2) . . ?
C6 C20 C19 122(2) . . ?
C6 C20 C21 125(2) . . ?
C19 C20 C21 105(2) . . ?
C22 C21 C20 124(2) . . ?
C22 C21 C40 121(2) . . ?
C20 C21 C40 107(2) . . ?
C21 C22 C59 124(2) . . ?
C21 C22 C23 115(2) . . ?
C59 C22 C23 114(2) . . ?
C21 C22 Sc3 108.0(12) . . ?
C59 C22 Sc3 75.0(12) . . ?
C23 C22 Sc3 61.1(11) . . ?
C7 C23 C22 119(2) . . ?
C7 C23 C24 108(2) . . ?
C22 C23 C24 123(2) . . ?
C7 C23 Sc3 91.1(11) . . ?
C22 C23 Sc3 87.5(12) . . ?
C24 C23 Sc3 60.5(10) . . ?
C57 C24 C25 127(2) . . ?
C57 C24 C23 116(2) . . ?
C25 C24 C23 108(2) . . ?
C57 C24 Sc3 74.5(13) . . ?
C25 C24 Sc3 82.2(11) . . ?
C23 C24 Sc3 82.3(11) . . ?
C24 C25 C26 121(2) . . ?
C24 C25 C8 109(2) . . ?
C26 C25 C8 116.5(19) . . ?
C24 C25 Sc3 63.1(10) . . ?
C26 C25 Sc3 81.8(10) . . ?
C8 C25 Sc3 90.1(10) . . ?
C27 C26 C25 119(2) . . ?
C27 C26 C55 119(2) . . ?
C25 C26 C55 115.6(19) . . ?
C27 C26 Sc3 104.6(10) . . ?
C25 C26 Sc3 65.8(8) . . ?
C55 C26 Sc3 74.5(9) . . ?
C28 C27 C26 123(2) . . ?
C28 C27 C10 109.2(19) . . ?
C26 C27 C10 119.1(19) . . ?
C27 C28 C29 111.9(19) . . ?
C27 C28 C53 119.8(19) . . ?
C29 C28 C53 119.4(17) . . ?
C28 C29 C11 110.5(19) . . ?
C28 C29 C30 121.4(19) . . ?
C11 C29 C30 118(2) . . ?
C31 C30 C29 117(2) . . ?
C31 C30 C51 116(2) . . ?
C29 C30 C51 120(2) . . ?
C31 C30 Sc2 67.0(10) . . ?
C29 C30 Sc2 107.2(10) . . ?
C51 C30 Sc2 71.5(10) . . ?
C30 C31 C13 122(2) . . ?
C30 C31 C32 124(2) . . ?
C13 C31 C32 106(2) . . ?
C30 C31 Sc2 82.7(11) . . ?
C13 C31 Sc2 95.7(10) . . ?
C32 C31 Sc2 63.5(9) . . ?
C33 C32 C49 120(2) . . ?
C33 C32 C31 109(2) . . ?
C49 C32 C31 119(2) . . ?
C33 C32 Sc2 84.0(11) . . ?
C49 C32 Sc2 71.1(11) . . ?
C31 C32 Sc2 80.6(10) . . ?
C32 C33 C14 111(2) . . ?
C32 C33 C34 124(2) . . ?
C14 C33 C34 117.5(19) . . ?
C32 C33 Sc2 63.4(10) . . ?
C14 C33 Sc2 95.5(11) . . ?
C34 C33 Sc2 85.0(11) . . ?
C47 C34 C35 117(2) . . ?
C47 C34 C33 120(2) . . ?
C35 C34 C33 118(2) . . ?
C47 C34 Sc2 76.4(12) . . ?
C35 C34 Sc2 109.0(11) . . ?
C33 C34 Sc2 63.4(10) . . ?
C34 C35 C36 126(2) . . ?
C34 C35 C16 120.6(19) . . ?
C36 C35 C16 104.3(17) . . ?
C45 C36 C35 117.2(18) . . ?
C45 C36 C37 125.4(18) . . ?
C35 C36 C37 111.3(18) . . ?
C45 C36 Sc1 75.4(10) . . ?
C35 C36 Sc1 106.1(10) . . ?
C37 C36 Sc1 68.3(9) . . ?
C17 C37 C36 108.4(18) . . ?
C17 C37 C38 120.4(19) . . ?
C36 C37 C38 124.9(17) . . ?
C17 C37 Sc1 96.6(10) . . ?
C36 C37 Sc1 78.3(9) . . ?
C38 C37 Sc1 72.4(9) . . ?
C39 C38 C81 124.5(17) . . ?
C39 C38 C37 112.2(16) . . ?
C81 C38 C37 121.6(16) . . ?
C39 C38 Sc1 74.6(10) . . ?
C81 C38 Sc1 108.2(10) . . ?
C37 C38 Sc1 72.4(8) . . ?
C38 C39 C40 126.2(18) . . ?
C38 C39 C19 121.7(19) . . ?
C40 C39 C19 107.3(18) . . ?
C38 C39 Sc1 72.7(10) . . ?
C40 C39 Sc1 82.1(10) . . ?
C19 C39 Sc1 96.2(10) . . ?
C41 C40 C39 128(2) . . ?
C41 C40 C21 115(2) . . ?
C39 C40 C21 107.5(19) . . ?
C41 C40 Sc1 75.8(11) . . ?
C39 C40 Sc1 66.3(9) . . ?
C21 C40 Sc1 103.2(10) . . ?
C40 C41 C60 121(2) . . ?
C40 C41 C42 122.0(19) . . ?
C60 C41 C42 110(2) . . ?
C40 C41 Sc1 74.1(10) . . ?
C60 C41 Sc1 105.5(11) . . ?
C42 C41 Sc1 66.2(9) . . ?
C41 C42 C43 128.8(18) . . ?
C41 C42 C62 108.7(18) . . ?
C43 C42 C62 117(2) . . ?
C41 C42 Sc1 81.6(9) . . ?
C43 C42 Sc1 71.6(9) . . ?
C62 C42 Sc1 95.9(9) . . ?
C44 C43 C42 112.9(17) . . ?
C44 C43 C81 125.5(18) . . ?
C42 C43 C81 119.3(16) . . ?
C44 C43 Sc1 75.1(9) . . ?
C42 C43 Sc1 74.0(9) . . ?
C81 C43 Sc1 104.5(10) . . ?
C43 C44 C64 125(2) . . ?
C43 C44 C45 121.1(18) . . ?
C64 C44 C45 107.1(18) . . ?
C43 C44 Sc1 72.5(9) . . ?
C64 C44 Sc1 96.8(11) . . ?
C45 C44 Sc1 76.7(9) . . ?
C36 C45 C44 129.5(18) . . ?
C36 C45 C46 118.7(18) . . ?
C44 C45 C46 103.5(17) . . ?
C36 C45 Sc1 74.3(10) . . ?
C44 C45 Sc1 69.2(9) . . ?
C46 C45 Sc1 104.3(9) . . ?
C65 C46 C47 125(2) . . ?
C65 C46 C45 110.5(18) . . ?
C47 C46 C45 115(2) . . ?
C34 C47 C46 125(2) . . ?
C34 C47 C48 117(2) . . ?
C46 C47 C48 109(2) . . ?
C34 C47 Sc2 77.0(12) . . ?
C46 C47 Sc2 104.3(11) . . ?
C48 C47 Sc2 60.3(8) . . ?
C49 C48 C67 113(2) . . ?
C49 C48 C47 121(2) . . ?
C67 C48 C47 117(2) . . ?
C49 C48 Sc2 65.1(10) . . ?
C67 C48 Sc2 89.9(10) . . ?
C47 C48 Sc2 85.8(10) . . ?
C50 C49 C48 107(2) . . ?
C50 C49 C32 118(2) . . ?
C48 C49 C32 119(2) . . ?
C50 C49 Sc2 77.3(11) . . ?
C48 C49 Sc2 80.6(11) . . ?
C32 C49 Sc2 72.9(11) . . ?
C49 C50 C68 117(2) . . ?
C49 C50 C51 123(2) . . ?
C68 C50 C51 112(2) . . ?
C49 C50 Sc2 68.6(10) . . ?
C68 C50 Sc2 92.2(11) . . ?
C51 C50 Sc2 82.3(9) . . ?
C52 C51 C30 117(2) . . ?
C52 C51 C50 116(2) . . ?
C30 C51 C50 119(2) . . ?
C52 C51 Sc2 102.7(11) . . ?
C30 C51 Sc2 77.2(10) . . ?
C50 C51 Sc2 62.9(8) . . ?
C51 C52 C53 125(2) . . ?
C51 C52 C70 117(2) . . ?
C53 C52 C70 109(2) . . ?
C54 C53 C52 111.6(19) . . ?
C54 C53 C28 121(2) . . ?
C52 C53 C28 116.9(18) . . ?
C71 C54 C53 112(2) . . ?
C71 C54 C55 120(2) . . ?
C53 C54 C55 121(2) . . ?
C56 C55 C54 119(2) . . ?
C56 C55 C26 115(2) . . ?
C54 C55 C26 116.9(19) . . ?
C56 C55 Sc3 65.0(9) . . ?
C54 C55 Sc3 103.8(10) . . ?
C26 C55 Sc3 72.8(9) . . ?
C57 C56 C55 125(2) . . ?
C57 C56 C73 111(2) . . ?
C55 C56 C73 113(2) . . ?
C57 C56 Sc3 64.0(9) . . ?
C55 C56 Sc3 82.6(10) . . ?
C73 C56 Sc3 93.2(10) . . ?
C24 C57 C58 124(2) . . ?
C24 C57 C56 116(2) . . ?
C58 C57 C56 110(2) . . ?
C24 C57 Sc3 72.1(12) . . ?
C58 C57 Sc3 85.2(11) . . ?
C56 C57 Sc3 80.6(10) . . ?
C59 C58 C57 126(3) . . ?
C59 C58 C74 118(2) . . ?
C57 C58 C74 107(2) . . ?
C59 C58 Sc3 88.9(11) . . ?
C57 C58 Sc3 61.5(10) . . ?
C74 C58 Sc3 90.5(12) . . ?
C60 C59 C58 123(3) . . ?
C60 C59 C22 112(2) . . ?
C58 C59 C22 117(2) . . ?
C60 C59 Sc3 107.7(12) . . ?
C58 C59 Sc3 62.1(10) . . ?
C22 C59 Sc3 75.0(10) . . ?
C59 C60 C41 127(2) . . ?
C59 C60 C61 116(2) . . ?
C41 C60 C61 110(2) . . ?
C75 C61 C60 128(2) . . ?
C75 C61 C62 115(2) . . ?
C60 C61 C62 107(2) . . ?
C63 C62 C42 125(2) . . ?
C63 C62 C61 123(2) . . ?
C42 C62 C61 105(2) . . ?
C62 C63 C64 114(2) . . ?
C62 C63 C77 117(2) . . ?
C64 C63 C77 121(3) . . ?
C63 C64 C44 122(2) . . ?
C63 C64 C65 120(2) . . ?
C44 C64 C65 112(2) . . ?
C66 C65 C46 127(2) . . ?
C66 C65 C64 120(2) . . ?
C46 C65 C64 106.0(19) . . ?
C65 C66 C67 116(3) . . ?
C65 C66 C78 120(3) . . ?
C67 C66 C78 116(2) . . ?
C66 C67 C48 126(2) . . ?
C66 C67 C68 126(2) . . ?
C48 C67 C68 100(2) . . ?
C66 C67 Sc2 107.4(12) . . ?
C48 C67 Sc2 59.4(9) . . ?
C68 C67 Sc2 70.6(9) . . ?
C69 C68 C50 136(2) . . ?
C69 C68 C67 113(2) . . ?
C50 C68 C67 102(2) . . ?
C69 C68 Sc2 105.8(14) . . ?
C50 C68 Sc2 58.0(9) . . ?
C67 C68 Sc2 74.8(10) . . ?
C68 C69 C70 112(3) . . ?
C68 C69 C79 125(3) . . ?
C70 C69 C79 114(3) . . ?
C69 C70 C52 126(3) . . ?
C69 C70 C71 126(2) . . ?
C52 C70 C71 98.1(19) . . ?
C54 C71 C72 120(3) . . ?
C54 C71 C70 109(2) . . ?
C72 C71 C70 121(2) . . ?
C73 C72 C71 119(3) . . ?
C73 C72 C80 127(2) . . ?
C71 C72 C80 105(2) . . ?
C72 C73 C56 129(3) . . ?
C72 C73 C74 122(3) . . ?
C56 C73 C74 102(2) . . ?
C75 C74 C58 123(2) . . ?
C75 C74 C73 118(3) . . ?
C58 C74 C73 110(2) . . ?
C76 C75 C61 120(3) . . ?
C76 C75 C74 122(2) . . ?
C61 C75 C74 112(3) . . ?
C75 C76 C77 125(2) . . ?
C75 C76 C80 123(2) . . ?
C77 C76 C80 101(2) . . ?
C78 C77 C63 119(3) . . ?
C78 C77 C76 112(2) . . ?
C63 C77 C76 119(3) . . ?
C77 C78 C79 106(3) . . ?
C77 C78 C66 121(2) . . ?
C79 C78 C66 122(3) . . ?
C80 C79 C78 113(3) . . ?
C80 C79 C69 122(3) . . ?
C78 C79 C69 117(3) . . ?
C79 C80 C76 109(2) . . ?
C79 C80 C72 132(2) . . ?
C76 C80 C72 108(2) . . ?
C85 O1 C86 114.5(13) . . ?
C38 C81 C87 116.1(13) . . ?
C38 C81 C43 93.6(12) . . ?
C87 C81 C43 110.6(15) . . ?
C38 C81 C82 115.8(16) . . ?
C87 C81 C82 108.0(13) . . ?
C43 C81 C82 112.1(14) . . ?
C83 C82 C81 110.8(13) . . ?
C83 C82 H82A 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C82 C83 C84 111.3(14) . . ?
C82 C83 H83A 109.4 . . ?
C84 C83 H83A 109.4 . . ?
C82 C83 H83B 109.4 . . ?
C84 C83 H83B 109.4 . . ?
H83A C83 H83B 108.0 . . ?
C85 C84 C83 109.7(13) . . ?
C85 C84 H84A 109.7 . . ?
C83 C84 H84A 109.7 . . ?
C85 C84 H84B 109.7 . . ?
C83 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
O2 C85 O1 121.4(17) . . ?
O2 C85 C84 128.4(17) . . ?
O1 C85 C84 110.2(12) . . ?
O1 C86 H86A 109.5 . . ?
O1 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O1 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 C87 C88 117.9(14) . . ?
C92 C87 C81 119.8(15) . . ?
C88 C87 C81 121.8(14) . . ?
C89 C88 C87 121.0(13) . . ?
C89 C88 H88 119.5 . . ?
C87 C88 H88 119.5 . . ?
C88 C89 C90 119.7(14) . . ?
C88 C89 H89 120.1 . . ?
C90 C89 H89 120.1 . . ?
C89 C90 C91 119.8(14) . . ?
C89 C90 H90 120.1 . . ?
C91 C90 H90 120.1 . . ?
C92 C91 C90 116.8(15) . . ?
C92 C91 H91 121.6 . . ?
C90 C91 H91 121.6 . . ?
C91 C92 C87 124.6(16) . . ?
C91 C92 H92 117.7 . . ?
C87 C92 H92 117.7 . . ?
S1 C93 S2 177.7(11) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C12 0(3) . . . . ?
C5 C1 C2 C12 146(2) . . . . ?
C9 C1 C2 C3 -147.3(18) . . . . ?
C5 C1 C2 C3 -1(2) . . . . ?
C1 C2 C3 C15 148(2) . . . . ?
C12 C2 C3 C15 -3(3) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C12 C2 C3 C4 -148.5(19) . . . . ?
C15 C3 C4 C5 -146.6(19) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C15 C3 C4 C18 -2(3) . . . . ?
C2 C3 C4 C18 143.2(18) . . . . ?
C18 C4 C5 C6 2(3) . . . . ?
C3 C4 C5 C6 148.3(18) . . . . ?
C18 C4 C5 C1 -145.8(17) . . . . ?
C3 C4 C5 C1 1(2) . . . . ?
C2 C1 C5 C4 1(2) . . . . ?
C9 C1 C5 C4 145.8(19) . . . . ?
C2 C1 C5 C6 -147.8(17) . . . . ?
C9 C1 C5 C6 -3(3) . . . . ?
C4 C5 C6 C20 -2(3) . . . . ?
C1 C5 C6 C20 144.4(19) . . . . ?
C4 C5 C6 C7 -144.4(19) . . . . ?
C1 C5 C6 C7 2(2) . . . . ?
C20 C6 C7 C23 -1(3) . . . . ?
C5 C6 C7 C23 143.1(19) . . . . ?
C20 C6 C7 C8 -145.8(19) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C6 C7 C8 C9 2(3) . . . . ?
C23 C7 C8 C9 -147.6(17) . . . . ?
C6 C7 C8 C25 150.9(17) . . . . ?
C23 C7 C8 C25 1.5(18) . . . . ?
C6 C7 C8 Sc3 100.5(16) . . . . ?
C23 C7 C8 Sc3 -48.9(12) . . . . ?
C7 C8 C9 C10 148.7(18) . . . . ?
C25 C8 C9 C10 6(2) . . . . ?
Sc3 C8 C9 C10 66.5(17) . . . . ?
C7 C8 C9 C1 -3(3) . . . . ?
C25 C8 C9 C1 -145.5(19) . . . . ?
Sc3 C8 C9 C1 -85(2) . . . . ?
C2 C1 C9 C8 145(2) . . . . ?
C5 C1 C9 C8 3(3) . . . . ?
C2 C1 C9 C10 -6(3) . . . . ?
C5 C1 C9 C10 -147.1(18) . . . . ?
C8 C9 C10 C27 -10(2) . . . . ?
C1 C9 C10 C27 142.6(19) . . . . ?
C8 C9 C10 C11 -146.5(17) . . . . ?
C1 C9 C10 C11 7(2) . . . . ?
C9 C10 C11 C12 -2(3) . . . . ?
C27 C10 C11 C12 -146.4(17) . . . . ?
C9 C10 C11 C29 145.0(17) . . . . ?
C27 C10 C11 C29 0.7(17) . . . . ?
C29 C11 C12 C2 -142(2) . . . . ?
C10 C11 C12 C2 -3(3) . . . . ?
C29 C11 C12 C13 9(3) . . . . ?
C10 C11 C12 C13 147.5(17) . . . . ?
C1 C2 C12 C11 5(3) . . . . ?
C3 C2 C12 C11 148(2) . . . . ?
C1 C2 C12 C13 -144(2) . . . . ?
C3 C2 C12 C13 -1(3) . . . . ?
C11 C12 C13 C31 -6(3) . . . . ?
C2 C12 C13 C31 143(2) . . . . ?
C11 C12 C13 C14 -146.8(19) . . . . ?
C2 C12 C13 C14 3(3) . . . . ?
C12 C13 C14 C15 -3(3) . . . . ?
C31 C13 C14 C15 -148(2) . . . . ?
C12 C13 C14 C33 146.5(18) . . . . ?
C31 C13 C14 C33 1.8(18) . . . . ?
C33 C14 C15 C16 2(3) . . . . ?
C13 C14 C15 C16 145(2) . . . . ?
C33 C14 C15 C3 -144(2) . . . . ?
C13 C14 C15 C3 0(3) . . . . ?
C4 C3 C15 C16 -4(3) . . . . ?
C2 C3 C15 C16 -144.7(19) . . . . ?
C4 C3 C15 C14 144(2) . . . . ?
C2 C3 C15 C14 3(3) . . . . ?
C14 C15 C16 C17 -143(2) . . . . ?
C3 C15 C16 C17 4(3) . . . . ?
C14 C15 C16 C35 -1(3) . . . . ?
C3 C15 C16 C35 145.5(18) . . . . ?
C15 C16 C17 C37 152(2) . . . . ?
C35 C16 C17 C37 6.0(18) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C35 C16 C17 C18 -145.2(16) . . . . ?
C5 C4 C18 C19 -3(3) . . . . ?
C3 C4 C18 C19 -142(2) . . . . ?
C5 C4 C18 C17 146.2(18) . . . . ?
C3 C4 C18 C17 7(3) . . . . ?
C37 C17 C18 C19 -3(2) . . . . ?
C16 C17 C18 C19 145.0(18) . . . . ?
C37 C17 C18 C4 -153.8(16) . . . . ?
C16 C17 C18 C4 -6(2) . . . . ?
C4 C18 C19 C20 3(3) . . . . ?
C17 C18 C19 C20 -145.0(17) . . . . ?
C4 C18 C19 C39 151.0(17) . . . . ?
C17 C18 C19 C39 3(2) . . . . ?
C5 C6 C20 C19 2(3) . . . . ?
C7 C6 C20 C19 147.3(19) . . . . ?
C5 C6 C20 C21 -143(2) . . . . ?
C7 C6 C20 C21 2(3) . . . . ?
C18 C19 C20 C6 -3(3) . . . . ?
C39 C19 C20 C6 -154.1(18) . . . . ?
C18 C19 C20 C21 147.8(17) . . . . ?
C39 C19 C20 C21 -3(2) . . . . ?
C6 C20 C21 C22 2(3) . . . . ?
C19 C20 C21 C22 -147(2) . . . . ?
C6 C20 C21 C40 150.8(19) . . . . ?
C19 C20 C21 C40 1(2) . . . . ?
C20 C21 C22 C59 143(2) . . . . ?
C40 C21 C22 C59 -2(3) . . . . ?
C20 C21 C22 C23 -7(3) . . . . ?
C40 C21 C22 C23 -151.5(17) . . . . ?
C20 C21 C22 Sc3 59(2) . . . . ?
C40 C21 C22 Sc3 -85.6(18) . . . . ?
C6 C7 C23 C22 -4(3) . . . . ?
C8 C7 C23 C22 145.2(19) . . . . ?
C6 C7 C23 C24 -150.5(18) . . . . ?
C8 C7 C23 C24 -1.8(19) . . . . ?
C6 C7 C23 Sc3 -91.3(18) . . . . ?
C8 C7 C23 Sc3 57.4(13) . . . . ?
C21 C22 C23 C7 8(3) . . . . ?
C59 C22 C23 C7 -145.1(18) . . . . ?
Sc3 C22 C23 C7 -89.9(16) . . . . ?
C21 C22 C23 C24 149(2) . . . . ?
C59 C22 C23 C24 -3(3) . . . . ?
Sc3 C22 C23 C24 52.0(15) . . . . ?
C21 C22 C23 Sc3 97.4(18) . . . . ?
C59 C22 C23 Sc3 -55.2(15) . . . . ?
C7 C23 C24 C57 149.5(18) . . . . ?
C22 C23 C24 C57 4(3) . . . . ?
Sc3 C23 C24 C57 68.7(16) . . . . ?
C7 C23 C24 C25 2(2) . . . . ?
C22 C23 C24 C25 -144.0(18) . . . . ?
Sc3 C23 C24 C25 -79.2(13) . . . . ?
C7 C23 C24 Sc3 80.7(13) . . . . ?
C22 C23 C24 Sc3 -64.8(17) . . . . ?
C57 C24 C25 C26 -4(3) . . . . ?
C23 C24 C25 C26 139.5(19) . . . . ?
Sc3 C24 C25 C26 60.2(17) . . . . ?
C57 C24 C25 C8 -144(2) . . . . ?
C23 C24 C25 C8 -1(2) . . . . ?
Sc3 C24 C25 C8 -79.9(13) . . . . ?
C57 C24 C25 Sc3 -64.1(19) . . . . ?
C23 C24 C25 Sc3 79.3(13) . . . . ?
C9 C8 C25 C24 145.1(19) . . . . ?
C7 C8 C25 C24 -1(2) . . . . ?
Sc3 C8 C25 C24 61.4(12) . . . . ?
C9 C8 C25 C26 3(2) . . . . ?
C7 C8 C25 C26 -142.8(15) . . . . ?
Sc3 C8 C25 C26 -80.9(13) . . . . ?
C9 C8 C25 Sc3 83.7(18) . . . . ?
C7 C8 C25 Sc3 -61.9(13) . . . . ?
C24 C25 C26 C27 -145.2(19) . . . . ?
C8 C25 C26 C27 -8(2) . . . . ?
Sc3 C25 C26 C27 -93.8(14) . . . . ?
C24 C25 C26 C55 6(2) . . . . ?
C8 C25 C26 C55 143.3(16) . . . . ?
Sc3 C25 C26 C55 57.2(13) . . . . ?
C24 C25 C26 Sc3 -51.5(14) . . . . ?
C8 C25 C26 Sc3 86.0(12) . . . . ?
C25 C26 C27 C28 149.0(17) . . . . ?
C55 C26 C27 C28 -1(2) . . . . ?
Sc3 C26 C27 C28 78.9(19) . . . . ?
C25 C26 C27 C10 4(2) . . . . ?
C55 C26 C27 C10 -146.2(16) . . . . ?
Sc3 C26 C27 C10 -66.2(17) . . . . ?
C9 C10 C27 C28 -143.6(18) . . . . ?
C11 C10 C27 C28 -1.7(17) . . . . ?
C9 C10 C27 C26 6(3) . . . . ?
C11 C10 C27 C26 147.8(15) . . . . ?
C26 C27 C28 C29 -145.8(17) . . . . ?
C10 C27 C28 C29 2.2(18) . . . . ?
C26 C27 C28 C53 1(2) . . . . ?
C10 C27 C28 C53 149.3(14) . . . . ?
C27 C28 C29 C11 -1.7(19) . . . . ?
C53 C28 C29 C11 -148.9(15) . . . . ?
C27 C28 C29 C30 143.3(16) . . . . ?
C53 C28 C29 C30 -4(2) . . . . ?
C12 C11 C29 C28 143(2) . . . . ?
C10 C11 C29 C28 0.5(17) . . . . ?
C12 C11 C29 C30 -4(3) . . . . ?
C10 C11 C29 C30 -145.8(15) . . . . ?
C28 C29 C30 C31 -146.7(17) . . . . ?
C11 C29 C30 C31 -4(2) . . . . ?
C28 C29 C30 C51 4(2) . . . . ?
C11 C29 C30 C51 146.4(17) . . . . ?
C28 C29 C30 Sc2 -74.3(18) . . . . ?
C11 C29 C30 Sc2 68.2(19) . . . . ?
C29 C30 C31 C13 6(2) . . . . ?
C51 C30 C31 C13 -145.7(18) . . . . ?
Sc2 C30 C31 C13 -92.2(15) . . . . ?
C29 C30 C31 C32 149.1(17) . . . . ?
C51 C30 C31 C32 -3(2) . . . . ?
Sc2 C30 C31 C32 50.9(14) . . . . ?
C29 C30 C31 Sc2 98.2(14) . . . . ?
C51 C30 C31 Sc2 -53.6(14) . . . . ?
C12 C13 C31 C30 0(3) . . . . ?
C14 C13 C31 C30 143.0(17) . . . . ?
C12 C13 C31 C32 -149.5(17) . . . . ?
C14 C13 C31 C32 -6.0(19) . . . . ?
C12 C13 C31 Sc2 -85.4(18) . . . . ?
C14 C13 C31 Sc2 58.0(15) . . . . ?
C30 C31 C32 C33 -139.6(19) . . . . ?
C13 C31 C32 C33 8.4(19) . . . . ?
Sc2 C31 C32 C33 -80.3(13) . . . . ?
C30 C31 C32 C49 3(3) . . . . ?
C13 C31 C32 C49 150.7(18) . . . . ?
Sc2 C31 C32 C49 62.1(15) . . . . ?
C30 C31 C32 Sc2 -59.4(17) . . . . ?
C13 C31 C32 Sc2 88.6(12) . . . . ?
C49 C32 C33 C14 -149.8(17) . . . . ?
C31 C32 C33 C14 -8(2) . . . . ?
Sc2 C32 C33 C14 -85.5(13) . . . . ?
C49 C32 C33 C34 -1(3) . . . . ?
C31 C32 C33 C34 141.0(18) . . . . ?
Sc2 C32 C33 C34 63.2(17) . . . . ?
C49 C32 C33 Sc2 -64.3(15) . . . . ?
C31 C32 C33 Sc2 77.9(12) . . . . ?
C15 C14 C33 C32 152.5(19) . . . . ?
C13 C14 C33 C32 3.7(18) . . . . ?
C15 C14 C33 C34 2(3) . . . . ?
C13 C14 C33 C34 -147.1(16) . . . . ?
C15 C14 C33 Sc2 89.0(19) . . . . ?
C13 C14 C33 Sc2 -59.9(12) . . . . ?
C32 C33 C34 C47 1(3) . . . . ?
C14 C33 C34 C47 147.7(19) . . . . ?
Sc2 C33 C34 C47 54.1(17) . . . . ?
C32 C33 C34 C35 -151.7(18) . . . . ?
C14 C33 C34 C35 -5(2) . . . . ?
Sc2 C33 C34 C35 -98.5(15) . . . . ?
C32 C33 C34 Sc2 -53.2(15) . . . . ?
C14 C33 C34 Sc2 93.6(14) . . . . ?
C47 C34 C35 C36 -7(3) . . . . ?
C33 C34 C35 C36 146.7(18) . . . . ?
Sc2 C34 C35 C36 78(2) . . . . ?
C47 C34 C35 C16 -148.2(18) . . . . ?
C33 C34 C35 C16 5(2) . . . . ?
Sc2 C34 C35 C16 -64.2(19) . . . . ?
C15 C16 C35 C34 -2(3) . . . . ?
C17 C16 C35 C34 146.9(16) . . . . ?
C15 C16 C35 C36 -150.8(18) . . . . ?
C17 C16 C35 C36 -1.9(16) . . . . ?
C34 C35 C36 C45 5(3) . . . . ?
C16 C35 C36 C45 151.7(15) . . . . ?
C34 C35 C36 C37 -149.0(17) . . . . ?
C16 C35 C36 C37 -2.5(17) . . . . ?
C34 C35 C36 Sc1 -76.5(19) . . . . ?
C16 C35 C36 Sc1 70.1(14) . . . . ?
C18 C17 C37 C36 142.8(16) . . . . ?
C16 C17 C37 C36 -7.6(18) . . . . ?
C18 C17 C37 C38 -11(2) . . . . ?
C16 C17 C37 C38 -160.9(14) . . . . ?
C18 C17 C37 Sc1 62.9(16) . . . . ?
C16 C17 C37 Sc1 -87.5(13) . . . . ?
C45 C36 C37 C17 -145.2(17) . . . . ?
C35 C36 C37 C17 6.3(18) . . . . ?
Sc1 C36 C37 C17 -93.2(12) . . . . ?
C45 C36 C37 C38 7(3) . . . . ?
C35 C36 C37 C38 158.2(16) . . . . ?
Sc1 C36 C37 C38 58.6(14) . . . . ?
C45 C36 C37 Sc1 -52.1(17) . . . . ?
C35 C36 C37 Sc1 99.5(12) . . . . ?
C17 C37 C38 C39 23(2) . . . . ?
C36 C37 C38 C39 -125.8(18) . . . . ?
Sc1 C37 C38 C39 -64.5(13) . . . . ?
C17 C37 C38 C81 -171.7(14) . . . . ?
C36 C37 C38 C81 40(2) . . . . ?
Sc1 C37 C38 C81 100.9(14) . . . . ?
C17 C37 C38 Sc1 87.4(14) . . . . ?
C36 C37 C38 Sc1 -61.3(15) . . . . ?
C81 C38 C39 C40 -36(3) . . . . ?
C37 C38 C39 C40 129.1(17) . . . . ?
Sc1 C38 C39 C40 65.9(16) . . . . ?
C81 C38 C39 C19 171.6(14) . . . . ?
C37 C38 C39 C19 -23(2) . . . . ?
Sc1 C38 C39 C19 -86.6(14) . . . . ?
C81 C38 C39 Sc1 -101.7(15) . . . . ?
C37 C38 C39 Sc1 63.2(12) . . . . ?
C18 C19 C39 C38 12(3) . . . . ?
C20 C19 C39 C38 161.0(16) . . . . ?
C18 C19 C39 C40 -145.2(17) . . . . ?
C20 C19 C39 C40 4.0(19) . . . . ?
C18 C19 C39 Sc1 -61.6(18) . . . . ?
C20 C19 C39 Sc1 87.6(14) . . . . ?
C38 C39 C40 C41 -15(3) . . . . ?
C19 C39 C40 C41 141.1(18) . . . . ?
Sc1 C39 C40 C41 47.0(17) . . . . ?
C38 C39 C40 C21 -158.7(17) . . . . ?
C19 C39 C40 C21 -3.0(18) . . . . ?
Sc1 C39 C40 C21 -97.1(12) . . . . ?
C38 C39 C40 Sc1 -61.6(15) . . . . ?
C19 C39 C40 Sc1 94.1(12) . . . . ?
C22 C21 C40 C41 1(2) . . . . ?
C20 C21 C40 C41 -148.2(16) . . . . ?
C22 C21 C40 C39 150.7(18) . . . . ?
C20 C21 C40 C39 1.1(19) . . . . ?
C22 C21 C40 Sc1 81.7(18) . . . . ?
C20 C21 C40 Sc1 -67.8(16) . . . . ?
C39 C40 C41 C60 -142.5(19) . . . . ?
C21 C40 C41 C60 -1(2) . . . . ?
Sc1 C40 C41 C60 -98.9(16) . . . . ?
C39 C40 C41 C42 4(3) . . . . ?
C21 C40 C41 C42 145.9(16) . . . . ?
Sc1 C40 C41 C42 47.7(14) . . . . ?
C39 C40 C41 Sc1 -43.7(16) . . . . ?
C21 C40 C41 Sc1 98.2(13) . . . . ?
C40 C41 C42 C43 7(3) . . . . ?
C60 C41 C42 C43 156.9(16) . . . . ?
Sc1 C41 C42 C43 58.1(15) . . . . ?
C40 C41 C42 C62 -144.5(16) . . . . ?
C60 C41 C42 C62 5.5(18) . . . . ?
Sc1 C41 C42 C62 -93.4(11) . . . . ?
C40 C41 C42 Sc1 -51.1(15) . . . . ?
C60 C41 C42 Sc1 98.9(12) . . . . ?
C41 C42 C43 C44 -127.9(18) . . . . ?
C62 C42 C43 C44 22(2) . . . . ?
Sc1 C42 C43 C44 -65.7(13) . . . . ?
C41 C42 C43 C81 36(2) . . . . ?
C62 C42 C43 C81 -174.8(14) . . . . ?
Sc1 C42 C43 C81 97.9(14) . . . . ?
C41 C42 C43 Sc1 -62.3(16) . . . . ?
C62 C42 C43 Sc1 87.3(12) . . . . ?
C42 C43 C44 C64 -21(2) . . . . ?
C81 C43 C44 C64 176.8(16) . . . . ?
Sc1 C43 C44 C64 -85.9(16) . . . . ?
C42 C43 C44 C45 126.9(17) . . . . ?
C81 C43 C44 C45 -35(2) . . . . ?
Sc1 C43 C44 C45 61.9(14) . . . . ?
C42 C43 C44 Sc1 65.0(12) . . . . ?
C81 C43 C44 Sc1 -97.3(15) . . . . ?
C35 C36 C45 C44 -145.7(18) . . . . ?
C37 C36 C45 C44 4(3) . . . . ?
Sc1 C36 C45 C44 -44.8(17) . . . . ?
C35 C36 C45 C46 -3(2) . . . . ?
C37 C36 C45 C46 147.2(16) . . . . ?
Sc1 C36 C45 C46 97.9(13) . . . . ?
C35 C36 C45 Sc1 -100.9(13) . . . . ?
C37 C36 C45 Sc1 49.2(15) . . . . ?
C43 C44 C45 C36 -13(3) . . . . ?
C64 C44 C45 C36 140(2) . . . . ?
Sc1 C44 C45 C36 46.5(18) . . . . ?
C43 C44 C45 C46 -160.1(15) . . . . ?
C64 C44 C45 C46 -7.3(17) . . . . ?
Sc1 C44 C45 C46 -100.4(10) . . . . ?
C43 C44 C45 Sc1 -59.7(14) . . . . ?
C64 C44 C45 Sc1 93.1(12) . . . . ?
C36 C45 C46 C65 -146.2(16) . . . . ?
C44 C45 C46 C65 5.1(17) . . . . ?
Sc1 C45 C46 C65 -66.5(15) . . . . ?
C36 C45 C46 C47 3(2) . . . . ?
C44 C45 C46 C47 153.9(14) . . . . ?
Sc1 C45 C46 C47 82.3(15) . . . . ?
C35 C34 C47 C46 6(3) . . . . ?
C33 C34 C47 C46 -146.6(18) . . . . ?
Sc2 C34 C47 C46 -98.5(17) . . . . ?
C35 C34 C47 C48 150.8(16) . . . . ?
C33 C34 C47 C48 -2(3) . . . . ?
Sc2 C34 C47 C48 46.2(14) . . . . ?
C35 C34 C47 Sc2 104.6(15) . . . . ?
C33 C34 C47 Sc2 -48.1(15) . . . . ?
C65 C46 C47 C34 139(2) . . . . ?
C45 C46 C47 C34 -4(3) . . . . ?
C65 C46 C47 C48 -8(2) . . . . ?
C45 C46 C47 C48 -151.5(14) . . . . ?
C65 C46 C47 Sc2 55(2) . . . . ?
C45 C46 C47 Sc2 -88.4(15) . . . . ?
C34 C47 C48 C49 4(3) . . . . ?
C46 C47 C48 C49 153.7(17) . . . . ?
Sc2 C47 C48 C49 57.7(14) . . . . ?
C34 C47 C48 C67 -141.8(19) . . . . ?
C46 C47 C48 C67 8(2) . . . . ?
Sc2 C47 C48 C67 -87.8(13) . . . . ?
C34 C47 C48 Sc2 -54.0(17) . . . . ?
C46 C47 C48 Sc2 96.1(12) . . . . ?
C67 C48 C49 C50 5(2) . . . . ?
C47 C48 C49 C50 -141.8(17) . . . . ?
Sc2 C48 C49 C50 -73.5(13) . . . . ?
C67 C48 C49 C32 142.7(18) . . . . ?
C47 C48 C49 C32 -4(3) . . . . ?
Sc2 C48 C49 C32 64.3(16) . . . . ?
C67 C48 C49 Sc2 78.3(14) . . . . ?
C47 C48 C49 Sc2 -68.3(15) . . . . ?
C33 C32 C49 C50 136(2) . . . . ?
C31 C32 C49 C50 -2(3) . . . . ?
Sc2 C32 C49 C50 64.6(17) . . . . ?
C33 C32 C49 C48 3(3) . . . . ?
C31 C32 C49 C48 -135.6(19) . . . . ?
Sc2 C32 C49 C48 -68.5(17) . . . . ?
C33 C32 C49 Sc2 71.3(16) . . . . ?
C31 C32 C49 Sc2 -67.1(15) . . . . ?
C48 C49 C50 C68 -5(2) . . . . ?
C32 C49 C50 C68 -143.4(19) . . . . ?
Sc2 C49 C50 C68 -81.1(15) . . . . ?
C48 C49 C50 C51 140.5(18) . . . . ?
C32 C49 C50 C51 2(3) . . . . ?
Sc2 C49 C50 C51 64.8(16) . . . . ?
C48 C49 C50 Sc2 75.8(13) . . . . ?
C32 C49 C50 Sc2 -62.3(16) . . . . ?
C31 C30 C51 C52 149.2(16) . . . . ?
C29 C30 C51 C52 -2(2) . . . . ?
Sc2 C30 C51 C52 97.9(14) . . . . ?
C31 C30 C51 C50 2(2) . . . . ?
C29 C30 C51 C50 -148.5(17) . . . . ?
Sc2 C30 C51 C50 -48.9(13) . . . . ?
C31 C30 C51 Sc2 51.3(13) . . . . ?
C29 C30 C51 Sc2 -99.6(14) . . . . ?
C49 C50 C51 C52 -149.6(19) . . . . ?
C68 C50 C51 C52 -2(2) . . . . ?
Sc2 C50 C51 C52 -91.5(15) . . . . ?
C49 C50 C51 C30 -3(3) . . . . ?
C68 C50 C51 C30 144.9(17) . . . . ?
Sc2 C50 C51 C30 55.7(15) . . . . ?
C49 C50 C51 Sc2 -58.2(16) . . . . ?
C68 C50 C51 Sc2 89.3(13) . . . . ?
C30 C51 C52 C53 0(2) . . . . ?
C50 C51 C52 C53 147.4(17) . . . . ?
Sc2 C51 C52 C53 81.7(18) . . . . ?
C30 C51 C52 C70 -145.7(17) . . . . ?
C50 C51 C52 C70 2(2) . . . . ?
Sc2 C51 C52 C70 -63.7(18) . . . . ?
C51 C52 C53 C54 -144.2(18) . . . . ?
C70 C52 C53 C54 3.5(19) . . . . ?
C51 C52 C53 C28 0(2) . . . . ?
C70 C52 C53 C28 147.9(14) . . . . ?
C27 C28 C53 C54 -2(2) . . . . ?
C29 C28 C53 C54 143.0(16) . . . . ?
C27 C28 C53 C52 -142.8(16) . . . . ?
C29 C28 C53 C52 2(2) . . . . ?
C52 C53 C54 C71 -4(2) . . . . ?
C28 C53 C54 C71 -147.3(16) . . . . ?
C52 C53 C54 C55 144.9(16) . . . . ?
C28 C53 C54 C55 2(2) . . . . ?
C71 C54 C55 C56 -1(3) . . . . ?
C53 C54 C55 C56 -148.1(16) . . . . ?
C71 C54 C55 C26 145.0(18) . . . . ?
C53 C54 C55 C26 -2(2) . . . . ?
C71 C54 C55 Sc3 67(2) . . . . ?
C53 C54 C55 Sc3 -79.3(16) . . . . ?
C27 C26 C55 C56 149.0(16) . . . . ?
C25 C26 C55 C56 -2(2) . . . . ?
Sc3 C26 C55 C56 50.6(12) . . . . ?
C27 C26 C55 C54 1(2) . . . . ?
C25 C26 C55 C54 -149.8(15) . . . . ?
Sc3 C26 C55 C54 -97.0(13) . . . . ?
C27 C26 C55 Sc3 98.4(14) . . . . ?
C25 C26 C55 Sc3 -52.7(12) . . . . ?
C54 C55 C56 C57 143.2(19) . . . . ?
C26 C55 C56 C57 -4(2) . . . . ?
Sc3 C55 C56 C57 50.8(15) . . . . ?
C54 C55 C56 C73 2(2) . . . . ?
C26 C55 C56 C73 -144.9(16) . . . . ?
Sc3 C55 C56 C73 -90.4(12) . . . . ?
C54 C55 C56 Sc3 92.3(15) . . . . ?
C26 C55 C56 Sc3 -54.5(13) . . . . ?
C25 C24 C57 C58 139(2) . . . . ?
C23 C24 C57 C58 -2(3) . . . . ?
Sc3 C24 C57 C58 71.1(19) . . . . ?
C25 C24 C57 C56 -2(3) . . . . ?
C23 C24 C57 C56 -143.0(17) . . . . ?
Sc3 C24 C57 C56 -69.6(15) . . . . ?
C25 C24 C57 Sc3 67.7(19) . . . . ?
C23 C24 C57 Sc3 -73.4(15) . . . . ?
C55 C56 C57 C24 6(3) . . . . ?
C73 C56 C57 C24 147.5(19) . . . . ?
Sc3 C56 C57 C24 64.7(15) . . . . ?
C55 C56 C57 C58 -140.2(19) . . . . ?
C73 C56 C57 C58 1(2) . . . . ?
Sc3 C56 C57 C58 -81.4(13) . . . . ?
C55 C56 C57 Sc3 -58.8(17) . . . . ?
C73 C56 C57 Sc3 82.8(14) . . . . ?
C24 C57 C58 C59 0(3) . . . . ?
C56 C57 C58 C59 143(2) . . . . ?
Sc3 C57 C58 C59 65(2) . . . . ?
C24 C57 C58 C74 -146(2) . . . . ?
C56 C57 C58 C74 -3(2) . . . . ?
Sc3 C57 C58 C74 -81.0(14) . . . . ?
C24 C57 C58 Sc3 -64.6(18) . . . . ?
C56 C57 C58 Sc3 78.2(12) . . . . ?
C57 C58 C59 C60 -146(2) . . . . ?
C74 C58 C59 C60 -4(3) . . . . ?
Sc3 C58 C59 C60 -93.8(17) . . . . ?
C57 C58 C59 C22 1(3) . . . . ?
C74 C58 C59 C22 143.3(19) . . . . ?
Sc3 C58 C59 C22 53.2(17) . . . . ?
C57 C58 C59 Sc3 -52.7(17) . . . . ?
C74 C58 C59 Sc3 90.0(16) . . . . ?
C21 C22 C59 C60 2(3) . . . . ?
C23 C22 C59 C60 151.5(17) . . . . ?
Sc3 C22 C59 C60 103.4(14) . . . . ?
C21 C22 C59 C58 -148.9(19) . . . . ?
C23 C22 C59 C58 1(2) . . . . ?
Sc3 C22 C59 C58 -47.1(15) . . . . ?
C21 C22 C59 Sc3 -101.8(18) . . . . ?
C23 C22 C59 Sc3 48.1(13) . . . . ?
C58 C59 C60 C41 148(2) . . . . ?
C22 C59 C60 C41 -1(3) . . . . ?
Sc3 C59 C60 C41 80(2) . . . . ?
C58 C59 C60 C61 1(3) . . . . ?
C22 C59 C60 C61 -147.5(18) . . . . ?
Sc3 C59 C60 C61 -67(2) . . . . ?
C40 C41 C60 C59 1(3) . . . . ?
C42 C41 C60 C59 -149.7(19) . . . . ?
Sc1 C41 C60 C59 -80(2) . . . . ?
C40 C41 C60 C61 148.8(17) . . . . ?
C42 C41 C60 C61 -1.4(19) . . . . ?
Sc1 C41 C60 C61 68.3(16) . . . . ?
C59 C60 C61 C75 6(3) . . . . ?
C41 C60 C61 C75 -146(2) . . . . ?
C59 C60 C61 C62 149.1(15) . . . . ?
C41 C60 C61 C62 -3.0(19) . . . . ?
C41 C42 C62 C63 144.4(19) . . . . ?
C43 C42 C62 C63 -11(2) . . . . ?
Sc1 C42 C62 C63 61(2) . . . . ?
C41 C42 C62 C61 -6.9(16) . . . . ?
C43 C42 C62 C61 -162.3(13) . . . . ?
Sc1 C42 C62 C61 -90.0(12) . . . . ?
C75 C61 C62 C63 2(3) . . . . ?
C60 C61 C62 C63 -146.0(18) . . . . ?
C75 C61 C62 C42 154.5(17) . . . . ?
C60 C61 C62 C42 6.0(17) . . . . ?
C42 C62 C63 C64 -3(3) . . . . ?
C61 C62 C63 C64 142.8(19) . . . . ?
C42 C62 C63 C77 -151.9(18) . . . . ?
C61 C62 C63 C77 -6(3) . . . . ?
C62 C63 C64 C44 6(3) . . . . ?
C77 C63 C64 C44 153.1(19) . . . . ?
C62 C63 C64 C65 -143.8(18) . . . . ?
C77 C63 C64 C65 3(3) . . . . ?
C43 C44 C64 C63 7(3) . . . . ?
C45 C44 C64 C63 -144.5(18) . . . . ?
Sc1 C44 C64 C63 -66.4(19) . . . . ?
C43 C44 C64 C65 158.8(16) . . . . ?
C45 C44 C64 C65 7.4(19) . . . . ?
Sc1 C44 C64 C65 85.5(15) . . . . ?
C47 C46 C65 C66 3(3) . . . . ?
C45 C46 C65 C66 148.2(19) . . . . ?
C47 C46 C65 C64 -146.1(17) . . . . ?
C45 C46 C65 C64 -0.9(18) . . . . ?
C63 C64 C65 C66 -3(3) . . . . ?
C44 C64 C65 C66 -155.9(17) . . . . ?
C63 C64 C65 C46 148.6(18) . . . . ?
C44 C64 C65 C46 -4(2) . . . . ?
C46 C65 C66 C67 2(3) . . . . ?
C64 C65 C66 C67 147.4(19) . . . . ?
C46 C65 C66 C78 -144(2) . . . . ?
C64 C65 C66 C78 1(3) . . . . ?
C65 C66 C67 C48 -1(3) . . . . ?
C78 C66 C67 C48 147.1(19) . . . . ?
C65 C66 C67 C68 -143(2) . . . . ?
C78 C66 C67 C68 4(3) . . . . ?
C65 C66 C67 Sc2 -65(2) . . . . ?
C78 C66 C67 Sc2 82.7(19) . . . . ?
C49 C48 C67 C66 -152.8(19) . . . . ?
C47 C48 C67 C66 -5(3) . . . . ?
Sc2 C48 C67 C66 -90.1(19) . . . . ?
C49 C48 C67 C68 -2.7(18) . . . . ?
C47 C48 C67 C68 145.2(15) . . . . ?
Sc2 C48 C67 C68 60.0(11) . . . . ?
C49 C48 C67 Sc2 -62.7(13) . . . . ?
C47 C48 C67 Sc2 85.2(13) . . . . ?
C49 C50 C68 C69 146(3) . . . . ?
C51 C50 C68 C69 -3(3) . . . . ?
Sc2 C50 C68 C69 79(3) . . . . ?
C49 C50 C68 C67 3(2) . . . . ?
C51 C50 C68 C67 -146.1(14) . . . . ?
Sc2 C50 C68 C67 -63.5(12) . . . . ?
C49 C50 C68 Sc2 67.0(14) . . . . ?
C51 C50 C68 Sc2 -82.6(12) . . . . ?
C66 C67 C68 C69 -3(3) . . . . ?
C48 C67 C68 C69 -153.2(18) . . . . ?
Sc2 C67 C68 C69 -101.0(16) . . . . ?
C66 C67 C68 C50 149.6(19) . . . . ?
C48 C67 C68 C50 -0.3(16) . . . . ?
Sc2 C67 C68 C50 51.9(10) . . . . ?
C66 C67 C68 Sc2 97.7(18) . . . . ?
C48 C67 C68 Sc2 -52.2(10) . . . . ?
C50 C68 C69 C70 8(4) . . . . ?
C67 C68 C69 C70 147.8(17) . . . . ?
Sc2 C68 C69 C70 68(2) . . . . ?
C50 C68 C69 C79 -138(3) . . . . ?
C67 C68 C69 C79 2(3) . . . . ?
Sc2 C68 C69 C79 -78(2) . . . . ?
C68 C69 C70 C52 -7(3) . . . . ?
C79 C69 C70 C52 143(2) . . . . ?
C68 C69 C70 C71 -145(2) . . . . ?
C79 C69 C70 C71 6(3) . . . . ?
C51 C52 C70 C69 3(3) . . . . ?
C53 C52 C70 C69 -148(2) . . . . ?
C51 C52 C70 C71 149.2(16) . . . . ?
C53 C52 C70 C71 -1.4(16) . . . . ?
C53 C54 C71 C72 149.8(17) . . . . ?
C55 C54 C71 C72 0(3) . . . . ?
C53 C54 C71 C70 3(2) . . . . ?
C55 C54 C71 C70 -146.2(16) . . . . ?
C69 C70 C71 C54 145(2) . . . . ?
C52 C70 C71 C54 -1.1(18) . . . . ?
C69 C70 C71 C72 -1(3) . . . . ?
C52 C70 C71 C72 -147.4(16) . . . . ?
C54 C71 C72 C73 0(3) . . . . ?
C70 C71 C72 C73 143(2) . . . . ?
C54 C71 C72 C80 -148.9(18) . . . . ?
C70 C71 C72 C80 -6(2) . . . . ?
C71 C72 C73 C56 1(3) . . . . ?
C80 C72 C73 C56 142(2) . . . . ?
C71 C72 C73 C74 -143(2) . . . . ?
C80 C72 C73 C74 -2(4) . . . . ?
C57 C56 C73 C72 -148(2) . . . . ?
C55 C56 C73 C72 -2(3) . . . . ?
Sc3 C56 C73 C72 -85(2) . . . . ?
C57 C56 C73 C74 0.7(19) . . . . ?
C55 C56 C73 C74 147.2(15) . . . . ?
Sc3 C56 C73 C74 63.9(13) . . . . ?
C59 C58 C74 C75 1(3) . . . . ?
C57 C58 C74 C75 150(2) . . . . ?
Sc3 C58 C74 C75 90(2) . . . . ?
C59 C58 C74 C73 -145.9(17) . . . . ?
C57 C58 C74 C73 3(2) . . . . ?
Sc3 C58 C74 C73 -56.9(15) . . . . ?
C72 C73 C74 C75 1(3) . . . . ?
C56 C73 C74 C75 -151.3(19) . . . . ?
C72 C73 C74 C58 150(2) . . . . ?
C56 C73 C74 C58 -2(2) . . . . ?
C60 C61 C75 C76 145(2) . . . . ?
C62 C61 C75 C76 4(3) . . . . ?
C60 C61 C75 C74 -8(3) . . . . ?
C62 C61 C75 C74 -148.8(18) . . . . ?
C58 C74 C75 C76 -148(2) . . . . ?
C73 C74 C75 C76 -4(3) . . . . ?
C58 C74 C75 C61 4(3) . . . . ?
C73 C74 C75 C61 148.8(19) . . . . ?
C61 C75 C76 C77 -8(3) . . . . ?
C74 C75 C76 C77 142(2) . . . . ?
C61 C75 C76 C80 -143(2) . . . . ?
C74 C75 C76 C80 7(3) . . . . ?
C62 C63 C77 C78 145(2) . . . . ?
C64 C63 C77 C78 -1(3) . . . . ?
C62 C63 C77 C76 2(3) . . . . ?
C64 C63 C77 C76 -144(2) . . . . ?
C75 C76 C77 C78 -141(2) . . . . ?
C80 C76 C77 C78 2.2(19) . . . . ?
C75 C76 C77 C63 5(3) . . . . ?
C80 C76 C77 C63 147.4(18) . . . . ?
C63 C77 C78 C79 -147.2(18) . . . . ?
C76 C77 C78 C79 -2(2) . . . . ?
C63 C77 C78 C66 -1(3) . . . . ?
C76 C77 C78 C66 144.5(19) . . . . ?
C65 C66 C78 C77 1(3) . . . . ?
C67 C66 C78 C77 -145(2) . . . . ?
C65 C66 C78 C79 142(2) . . . . ?
C67 C66 C78 C79 -5(3) . . . . ?
C77 C78 C79 C80 0(2) . . . . ?
C66 C78 C79 C80 -145(2) . . . . ?
C77 C78 C79 C69 149.1(18) . . . . ?
C66 C78 C79 C69 3(3) . . . . ?
C68 C69 C79 C80 144(2) . . . . ?
C70 C69 C79 C80 -2(3) . . . . ?
C68 C69 C79 C78 -2(3) . . . . ?
C70 C69 C79 C78 -148(2) . . . . ?
C78 C79 C80 C76 1(2) . . . . ?
C69 C79 C80 C76 -146.1(18) . . . . ?
C78 C79 C80 C72 140(2) . . . . ?
C69 C79 C80 C72 -8(3) . . . . ?
C75 C76 C80 C79 142(2) . . . . ?
C77 C76 C80 C79 -2(2) . . . . ?
C75 C76 C80 C72 -7(3) . . . . ?
C77 C76 C80 C72 -150.7(15) . . . . ?
C73 C72 C80 C79 -134(3) . . . . ?
C71 C72 C80 C79 11(3) . . . . ?
C73 C72 C80 C76 4(3) . . . . ?
C71 C72 C80 C76 149.6(15) . . . . ?
C39 C38 C81 C87 -33(2) . . . . ?
C37 C38 C81 C87 163.7(14) . . . . ?
Sc1 C38 C81 C87 -116.1(13) . . . . ?
C39 C38 C81 C43 82.4(19) . . . . ?
C37 C38 C81 C43 -81.2(17) . . . . ?
Sc1 C38 C81 C43 -1.1(14) . . . . ?
C39 C38 C81 C82 -160.9(15) . . . . ?
C37 C38 C81 C82 36(2) . . . . ?
Sc1 C38 C81 C82 115.7(13) . . . . ?
C44 C43 C81 C38 82.8(18) . . . . ?
C42 C43 C81 C38 -78.5(17) . . . . ?
Sc1 C43 C81 C38 1.0(13) . . . . ?
C44 C43 C81 C87 -157.5(15) . . . . ?
C42 C43 C81 C87 41.1(19) . . . . ?
Sc1 C43 C81 C87 120.7(12) . . . . ?
C44 C43 C81 C82 -37(2) . . . . ?
C42 C43 C81 C82 161.7(15) . . . . ?
Sc1 C43 C81 C82 -118.7(14) . . . . ?
C38 C81 C82 C83 63(2) . . . . ?
C87 C81 C82 C83 -69.3(19) . . . . ?
C43 C81 C82 C83 168.6(15) . . . . ?
C81 C82 C83 C84 -170.2(15) . . . . ?
C82 C83 C84 C85 175.7(14) . . . . ?
C86 O1 C85 O2 -2(3) . . . . ?
C86 O1 C85 C84 176.2(12) . . . . ?
C83 C84 C85 O2 -16(3) . . . . ?
C83 C84 C85 O1 165.6(13) . . . . ?
C38 C81 C87 C92 151.4(15) . . . . ?
C43 C81 C87 C92 46.4(19) . . . . ?
C82 C81 C87 C92 -76.6(19) . . . . ?
C38 C81 C87 C88 -37(2) . . . . ?
C43 C81 C87 C88 -142.0(14) . . . . ?
C82 C81 C87 C88 95.0(17) . . . . ?
C92 C87 C88 C89 -5(2) . . . . ?
C81 C87 C88 C89 -176.5(14) . . . . ?
C87 C88 C89 C90 2(2) . . . . ?
C88 C89 C90 C91 2(2) . . . . ?
C89 C90 C91 C92 -3(2) . . . . ?
C90 C91 C92 C87 0(3) . . . . ?
C88 C87 C92 C91 4(2) . . . . ?
C81 C87 C92 C91 175.8(16) . . . . ?

_refine_diff_density_max         3.500
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.314


# start Validation Reply Form

_vrf_PLAT213_mn2142              
;
PROBLEM: Atom C53             has ADP max/min Ratio .....       10.2 oblate
RESPONSE: In general, ADP's are large due to rotational/orientational
disorder in fullerene structures. That is the case here.
;
_vrf_PLAT369_mn2142              
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C67    -   C68    ..       1.68 Ang.  
RESPONSE: No constraints were applied, and this is likely due to the
rotational/orientational disorder that is present in the fullerene.
;
_vrf_PLAT971_mn2142              
;
PROBLEM: Check Calcd Residual Density  1.65A From     Sc3       3.57 eA-3  
RESPONSE: There may be an alternative Sc position due to disorder in the
encapsulated Sc3N cluster.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: carbon disulfide, chloroform, hexanes'
