#------------------------------------------------------------------------------
#$Date: 2020-12-04 08:04:18 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/23/4032391.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_4032391
loop_
_publ_author_name
'Chen, Muqing'
'Shen, Wangqiang'
'Peng, Ping'
'Bao, Lipiao'
'Zhao, Shasha'
'Xie, Yunpeng'
'Jin, Peng'
'Fang, Hongyun'
'Li, Fang-Fang'
'Lu, Xing'
_publ_section_title
;
 Evidence of Oxygen Activation in the Reaction between an N-Heterocyclic
 Carbene and M3N@Ih(7)-C80: An Unexpected Method of Steric Hindrance
 Release.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3500
_journal_page_last               3505
_journal_paper_doi               10.1021/acs.joc.6b03004
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C107 H36 N3 Sc3, 2.5(C S2)'
_chemical_formula_sum            'C109.5 H36 N3 S5 Sc3'
_chemical_formula_weight         1688.59
_chemical_name_common            Sc3N@C80-NHC-2a
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.562(3)
_cell_angle_beta                 105.779(3)
_cell_angle_gamma                107.217(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9903(19)
_cell_length_b                   17.558(3)
_cell_length_c                   19.758(4)
_cell_measurement_reflns_used    3267
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.886
_cell_measurement_theta_min      2.224
_cell_volume                     3376.1(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_collection       'Apex 2 v2014.09 (Bruker,2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12355
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_min         1.260
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             1714
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0077(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         12355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1185P)²+5.6752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7675
_reflns_number_total             12355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo6b03004_si_003.cif
_cod_data_source_block           Sc3N@C80-NHC
_cod_depositor_comments
;
Adding full bibliography for 4032391--4032392.cif.

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C219 H72 N6 S10 Sc6'
_cod_original_formula_weight         3377.18
_cod_original_formula_moiety         '2(C107 H36 N3 Sc3), 5(C S2)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3376.2(10)
_cod_database_code               4032391
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.2387(6) 0.5031(3) 0.2268(3) 0.0194(13) Uani 1 1 d . . .
C2 C 0.2292(5) 0.5545(3) 0.1782(3) 0.0171(12) Uani 1 1 d . . .
C3 C 0.3221(6) 0.5775(3) 0.1404(3) 0.0170(12) Uani 1 1 d . . .
C4 C 0.4338(6) 0.5498(3) 0.1581(3) 0.0161(12) Uani 1 1 d . . .
C5 C 0.4507(6) 0.4991(3) 0.2068(3) 0.0164(12) Uani 1 1 d . . .
C6 C 0.3390(6) 0.4582(3) 0.2360(3) 0.0163(12) Uani 1 1 d . . .
C7 C 0.4121(6) 0.4831(3) 0.3173(3) 0.0161(12) Uani 1 1 d . . .
C8 C 0.3541(6) 0.5049(3) 0.3708(3) 0.0179(12) Uani 1 1 d . . .
C9 C 0.2337(6) 0.5243(3) 0.3544(3) 0.0203(13) Uani 1 1 d . . .
C10 C 0.1780(6) 0.5232(3) 0.2793(3) 0.0197(13) Uani 1 1 d . . .
C11 C 0.1302(6) 0.5904(3) 0.2619(3) 0.0204(13) Uani 1 1 d . . .
C12 C 0.1625(5) 0.6078(4) 0.1997(3) 0.0209(13) Uani 1 1 d . . .
C13 C 0.1910(5) 0.6884(4) 0.1874(3) 0.0200(13) Uani 1 1 d . . .
C14 C 0.2791(6) 0.7098(4) 0.1477(3) 0.0209(13) Uani 1 1 d . . .
C15 C 0.3462(6) 0.6561(3) 0.1251(3) 0.0193(13) Uani 1 1 d . . .
C16 C 0.4783(6) 0.7059(3) 0.1282(3) 0.0196(13) Uani 1 1 d . . .
C17 C 0.5888(6) 0.6798(3) 0.1480(3) 0.0187(13) Uani 1 1 d . . .
C18 C 0.5664(6) 0.5997(3) 0.1608(3) 0.0201(13) Uani 1 1 d . . .
C19 C 0.6644(6) 0.5793(3) 0.2105(3) 0.0199(13) Uani 1 1 d . . .
C20 C 0.5924(6) 0.5153(3) 0.2396(3) 0.0169(12) Uani 1 1 d . . .
C21 C 0.6495(6) 0.5155(3) 0.3149(3) 0.0193(13) Uani 1 1 d . . .
C22 C 0.5528(6) 0.5001(3) 0.3513(3) 0.0177(12) Uani 1 1 d . . .
C23 C 0.5851(6) 0.5359(3) 0.4280(3) 0.0189(12) Uani 1 1 d . . .
C24 C 0.4639(6) 0.5389(3) 0.4389(3) 0.0210(13) Uani 1 1 d . . .
C25 C 0.4661(6) 0.6027(3) 0.4938(3) 0.0210(13) Uani 1 1 d . . .
C26 C 0.3498(6) 0.6264(3) 0.4785(3) 0.0202(13) Uani 1 1 d . . .
C27 C 0.2354(6) 0.5882(4) 0.4117(3) 0.0223(13) Uani 1 1 d . . .
C28 C 0.1863(6) 0.6539(4) 0.3938(3) 0.0210(13) Uani 1 1 d . . .
C29 C 0.1378(5) 0.6563(4) 0.3188(4) 0.0222(13) Uani 1 1 d . . .
C30 C 0.1651(6) 0.7369(4) 0.3057(4) 0.0240(14) Uani 1 1 d . . .
C31 C 0.1876(6) 0.7516(4) 0.2402(3) 0.0214(13) Uani 1 1 d . . .
C32 C 0.2784(6) 0.8349(4) 0.2574(3) 0.0226(13) Uani 1 1 d . . .
C33 C 0.3741(6) 0.8558(3) 0.2214(3) 0.0216(13) Uani 1 1 d . . .
C34 C 0.3720(7) 0.7940(4) 0.1648(3) 0.0240(14) Uani 1 1 d . . .
C35 C 0.4944(6) 0.7911(3) 0.1526(3) 0.0225(13) Uani 1 1 d . . .
C36 C 0.6227(7) 0.8505(4) 0.1971(3) 0.0251(14) Uani 1 1 d . . .
C37 C 0.7376(6) 0.8259(3) 0.2126(3) 0.0206(13) Uani 1 1 d . . .
C38 C 0.7203(6) 0.7401(4) 0.1879(3) 0.0243(14) Uani 1 1 d . . .
C39 C 0.8195(6) 0.7225(4) 0.2417(3) 0.0233(14) Uani 1 1 d . . .
C40 C 0.7928(6) 0.6431(4) 0.2553(3) 0.0239(14) Uani 1 1 d . . .
C41 C 0.8515(6) 0.6395(4) 0.3281(3) 0.0232(14) Uani 1 1 d . . .
C42 C 0.7820(6) 0.5770(4) 0.3586(3) 0.0225(13) Uani 1 1 d . . .
C43 C 0.8087(6) 0.6166(3) 0.4339(3) 0.0206(13) Uani 1 1 d . . .
C44 C 0.7130(6) 0.5969(3) 0.4706(3) 0.0205(13) Uani 1 1 d . . .
C45 C 0.7167(6) 0.6592(4) 0.5286(3) 0.0230(13) Uani 1 1 d . . .
C46 C 0.5941(7) 0.6619(4) 0.5396(3) 0.0245(14) Uani 1 1 d . . .
C47 C 0.6101(6) 0.7472(4) 0.5647(3) 0.0224(13) Uani 1 1 d . . .
C48 C 0.4990(6) 0.7737(4) 0.5447(3) 0.0236(14) Uani 1 1 d . . .
C49 C 0.3690(6) 0.7132(4) 0.5032(3) 0.0234(14) Uani 1 1 d . . .
C50 C 0.2690(6) 0.7296(4) 0.4504(3) 0.0228(13) Uani 1 1 d . . .
C51 C 0.2982(6) 0.8087(4) 0.4357(3) 0.0228(14) Uani 1 1 d . . .
C52 C 0.2417(6) 0.8110(4) 0.3638(4) 0.0238(14) Uani 1 1 d . . .
C53 C 0.3121(6) 0.8720(4) 0.3330(4) 0.0247(14) Uani 1 1 d . . .
C54 C 0.4425(6) 0.9311(3) 0.3762(3) 0.0201(13) Uani 1 1 d . . .
C55 C 0.5385(6) 0.9597(3) 0.3398(3) 0.0193(13) Uani 1 1 d . . .
C56 C 0.5051(6) 0.9185(3) 0.2653(3) 0.0222(13) Uani 1 1 d . . .
C57 C 0.6252(6) 0.9161(3) 0.2532(3) 0.0223(13) Uani 1 1 d . . .
C58 C 0.7351(6) 0.9551(3) 0.3209(3) 0.0190(13) Uani 1 1 d . . .
C59 C 0.8431(6) 0.9227(3) 0.3373(3) 0.0195(13) Uani 1 1 d . . .
C60 C 0.8456(6) 0.8609(3) 0.2815(3) 0.0220(13) Uani 1 1 d . . .
C61 C 0.8960(6) 0.7981(4) 0.2999(3) 0.0225(13) Uani 1 1 d . . .
C62 C 0.9449(5) 0.7944(4) 0.3726(4) 0.0233(14) Uani 1 1 d . . .
C63 C 0.9231(6) 0.7156(4) 0.3864(4) 0.0250(14) Uani 1 1 d . . .
C64 C 0.8993(6) 0.7014(4) 0.4512(3) 0.0233(14) Uani 1 1 d . . .
C65 C 0.8986(6) 0.7652(4) 0.5063(3) 0.0240(14) Uani 1 1 d . . .
C66 C 0.8084(6) 0.7432(4) 0.5459(3) 0.0229(14) Uani 1 1 d . . .
C67 C 0.7434(6) 0.7965(4) 0.5694(3) 0.0231(13) Uani 1 1 d . . .
C68 C 0.7657(6) 0.8745(4) 0.5524(3) 0.0214(13) Uani 1 1 d . . .
C69 C 0.6566(6) 0.9039(3) 0.5376(3) 0.0211(13) Uani 1 1 d . . .
C70 C 0.5250(6) 0.8547(4) 0.5341(3) 0.0211(13) Uani 1 1 d . . .
C71 C 0.4260(6) 0.8708(4) 0.4796(3) 0.0213(13) Uani 1 1 d . . .
C72 C 0.4958(6) 0.9297(3) 0.4488(3) 0.0204(13) Uani 1 1 d . . .
C73 C 0.6389(6) 0.9510(3) 0.4848(3) 0.0177(12) Uani 1 1 d . . .
C74 C 0.7349(6) 0.9766(3) 0.4489(3) 0.0198(13) Uani 1 1 d . . .
C75 C 0.6837(6) 0.9853(3) 0.3757(3) 0.0192(12) Uani 1 1 d . . .
C76 C 0.8440(6) 0.9464(3) 0.4652(3) 0.0193(13) Uani 1 1 d . . .
C77 C 0.8995(6) 0.9217(3) 0.4104(3) 0.0224(13) Uani 1 1 d . . .
C78 C 0.9516(5) 0.8595(3) 0.4287(3) 0.0218(13) Uani 1 1 d . . .
C79 C 0.9288(6) 0.8456(3) 0.4938(3) 0.0218(13) Uani 1 1 d . . .
C80 C 0.8625(6) 0.8989(3) 0.5170(3) 0.0225(13) Uani 1 1 d . . .
C81 C 0.2770(5) 0.3647(3) 0.2087(3) 0.0139(11) Uani 1 1 d . . .
C82 C 0.2746(5) 0.3087(3) 0.2493(3) 0.0168(12) Uani 1 1 d . . .
H82 H 0.3106 0.3212 0.3010 0.020 Uiso 1 1 calc R U .
C83 C 0.1724(5) 0.2376(3) 0.1337(3) 0.0166(12) Uani 1 1 d . . .
H83 H 0.1249 0.1933 0.0905 0.020 Uiso 1 1 calc R U .
C84 C 0.1872(6) 0.1530(3) 0.2218(3) 0.0158(12) Uani 1 1 d . . .
C85 C 0.2926(6) 0.1230(3) 0.2342(3) 0.0210(13) Uani 1 1 d . . .
C86 C 0.2699(6) 0.0514(4) 0.2581(3) 0.0249(14) Uani 1 1 d . . .
H86 H 0.3398 0.0292 0.2686 0.030 Uiso 1 1 calc R U .
C87 C 0.1499(7) 0.0119(4) 0.2671(3) 0.0246(14) Uani 1 1 d . . .
H87 H 0.1380 -0.0367 0.2836 0.030 Uiso 1 1 calc R U .
C88 C 0.0453(6) 0.0426(4) 0.2521(3) 0.0224(13) Uani 1 1 d . . .
H88 H -0.0382 0.0142 0.2575 0.027 Uiso 1 1 calc R U .
C89 C 0.0623(6) 0.1148(3) 0.2291(3) 0.0189(12) Uani 1 1 d . . .
C90 C 0.4235(6) 0.1630(4) 0.2206(4) 0.0277(14) Uani 1 1 d . . .
H90 H 0.4140 0.2098 0.1996 0.033 Uiso 1 1 calc R U .
C91 C 0.4472(9) 0.1027(5) 0.1642(5) 0.054(2) Uani 1 1 d . . .
H91A H 0.3680 0.0804 0.1193 0.082 Uiso 1 1 calc R U .
H91B H 0.4615 0.0572 0.1840 0.082 Uiso 1 1 calc R U .
H91C H 0.5274 0.1320 0.1533 0.082 Uiso 1 1 calc R U .
C92 C 0.5444(8) 0.1984(7) 0.2885(4) 0.073(3) Uani 1 1 d . . .
H92A H 0.6237 0.2284 0.2772 0.110 Uiso 1 1 calc R U .
H92B H 0.5608 0.1536 0.3088 0.110 Uiso 1 1 calc R U .
H92C H 0.5283 0.2366 0.3243 0.110 Uiso 1 1 calc R U .
C93 C -0.0525(6) 0.1480(4) 0.2141(3) 0.0244(14) Uani 1 1 d . . .
H93 H -0.0212 0.2000 0.1991 0.029 Uiso 1 1 calc R U .
C94 C -0.0900(8) 0.1691(5) 0.2817(4) 0.0422(19) Uani 1 1 d . . .
H94A H -0.1684 0.1864 0.2690 0.063 Uiso 1 1 calc R U .
H94B H -0.0132 0.2142 0.3193 0.063 Uiso 1 1 calc R U .
H94C H -0.1127 0.1202 0.3003 0.063 Uiso 1 1 calc R U .
C95 C -0.1762(7) 0.0861(5) 0.1510(4) 0.0421(19) Uani 1 1 d . . .
H95A H -0.2483 0.1090 0.1411 0.063 Uiso 1 1 calc R U .
H95B H -0.2082 0.0343 0.1642 0.063 Uiso 1 1 calc R U .
H95C H -0.1513 0.0754 0.1073 0.063 Uiso 1 1 calc R U .
C96 C 0.1921(6) 0.3489(3) 0.0713(3) 0.0166(12) Uani 1 1 d . . .
C97 C 0.0738(6) 0.3659(3) 0.0466(3) 0.0179(12) Uani 1 1 d . . .
C98 C 0.0568(6) 0.3957(3) -0.0150(3) 0.0200(13) Uani 1 1 d . . .
H98 H -0.0218 0.4084 -0.0342 0.024 Uiso 1 1 calc R U .
C99 C 0.1545(6) 0.4071(4) -0.0486(3) 0.0241(14) Uani 1 1 d . . .
H99 H 0.1410 0.4271 -0.0908 0.029 Uiso 1 1 calc R U .
C100 C 0.2710(6) 0.3899(4) -0.0218(3) 0.0219(13) Uani 1 1 d . . .
H100 H 0.3366 0.3990 -0.0454 0.026 Uiso 1 1 calc R U .
C101 C 0.2923(6) 0.3596(3) 0.0391(3) 0.0183(12) Uani 1 1 d . . .
C102 C -0.0328(6) 0.3499(4) 0.0829(3) 0.0207(13) Uani 1 1 d . . .
H102 H 0.0131 0.3532 0.1350 0.025 Uiso 1 1 calc R U .
C103 C -0.1415(6) 0.2619(4) 0.0467(4) 0.0284(15) Uani 1 1 d . . .
H10A H -0.1892 0.2572 -0.0044 0.043 Uiso 1 1 calc R U .
H10B H -0.2065 0.2520 0.0727 0.043 Uiso 1 1 calc R U .
H10C H -0.0976 0.2208 0.0490 0.043 Uiso 1 1 calc R U .
C104 C -0.1025(6) 0.4134(4) 0.0820(4) 0.0279(15) Uani 1 1 d . . .
H10D H -0.1622 0.4045 0.0322 0.042 Uiso 1 1 calc R U .
H10E H -0.0338 0.4694 0.0989 0.042 Uiso 1 1 calc R U .
H10F H -0.1561 0.4072 0.1144 0.042 Uiso 1 1 calc R U .
C105 C 0.4141(6) 0.3349(4) 0.0675(3) 0.0224(13) Uani 1 1 d . . .
H105 H 0.4300 0.3372 0.1202 0.027 Uiso 1 1 calc R U .
C106 C 0.5415(6) 0.3934(4) 0.0616(4) 0.0301(15) Uani 1 1 d . . .
H10G H 0.5324 0.3870 0.0100 0.045 Uiso 1 1 calc R U .
H10H H 0.6198 0.3803 0.0866 0.045 Uiso 1 1 calc R U .
H10I H 0.5546 0.4506 0.0844 0.045 Uiso 1 1 calc R U .
C107 C 0.3859(7) 0.2458(4) 0.0264(4) 0.0316(15) Uani 1 1 d . . .
H10J H 0.3718 0.2424 -0.0254 0.047 Uiso 1 1 calc R U .
H10K H 0.3045 0.2084 0.0312 0.047 Uiso 1 1 calc R U .
H10L H 0.4634 0.2299 0.0471 0.047 Uiso 1 1 calc R U .
C108 C -0.1217(8) 0.3894(5) 0.3434(4) 0.0463(19) Uani 1 1 d . . .
C109 C 0.0307(9) 0.8779(5) 0.0826(4) 0.049(2) Uani 1 1 d . . .
C110 C 0.5000 1.0000 0.0000 0.029(2) Uani 1 2 d S . P
N1 N 0.5394(5) 0.7228(3) 0.3420(2) 0.0167(10) Uani 1 1 d . . .
N2 N 0.2102(5) 0.2304(3) 0.2013(2) 0.0166(10) Uani 1 1 d . . .
N3 N 0.2126(5) 0.3179(3) 0.1367(2) 0.0163(10) Uani 1 1 d . . .
S1 S 0.4728(2) 0.92669(11) 0.03480(11) 0.0419(5) Uani 1 1 d . . .
S2 S -0.0249(2) 0.81218(12) 0.11728(11) 0.0435(5) Uani 1 1 d . . .
S3 S 0.0866(6) 0.94427(18) 0.04483(18) 0.142(2) Uani 1 1 d . . .
S4 S -0.0952(3) 0.39186(19) 0.42449(14) 0.0810(8) Uani 1 1 d . . .
S5 S -0.1508(3) 0.38693(16) 0.26272(14) 0.0649(7) Uani 1 1 d . . .
Sc1 Sc 0.62878(18) 0.64138(9) 0.31929(12) 0.0607(6) Uani 1 1 d . . .
Sc2 Sc 0.36026(14) 0.64493(9) 0.33918(12) 0.0607(6) Uani 1 1 d . . .
Sc3 Sc 0.60817(12) 0.84672(6) 0.36122(6) 0.0207(3) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 '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
C2 C1 C10 108.9(5) .
C2 C1 C6 122.9(5) .
C10 C1 C6 125.1(5) .
C2 C1 Sc2 87.4(3) .
C10 C1 Sc2 57.3(3) .
C6 C1 Sc2 105.3(3) .
C3 C2 C1 124.0(5) .
C3 C2 C12 121.4(5) .
C1 C2 C12 108.5(5) .
C15 C3 C2 117.4(5) .
C15 C3 C4 117.7(5) .
C2 C3 C4 115.1(5) .
C5 C4 C3 123.9(5) .
C5 C4 C18 108.1(5) .
C3 C4 C18 121.2(5) .
C4 C5 C20 108.9(5) .
C4 C5 C6 122.4(5) .
C20 C5 C6 125.8(5) .
C4 C5 Sc1 89.5(3) .
C20 C5 Sc1 56.5(3) .
C6 C5 Sc1 105.2(3) .
C7 C6 C81 109.4(4) .
C7 C6 C1 104.0(5) .
C81 C6 C1 115.6(5) .
C7 C6 C5 102.9(4) .
C81 C6 C5 115.0(4) .
C1 C6 C5 108.7(4) .
C22 C7 C8 110.3(5) .
C22 C7 C6 124.9(5) .
C8 C7 C6 124.2(5) .
C9 C8 C24 125.0(5) .
C9 C8 C7 123.6(5) .
C24 C8 C7 105.7(5) .
C9 C8 Sc2 60.3(3) .
C24 C8 Sc2 97.5(3) .
C7 C8 Sc2 92.7(3) .
C8 C9 C10 114.0(5) .
C8 C9 C27 113.7(5) .
C10 C9 C27 119.8(5) .
C8 C9 Sc2 86.7(3) .
C10 C9 Sc2 72.7(3) .
C27 C9 Sc2 75.6(3) .
C1 C10 C9 121.8(5) .
C1 C10 C11 106.6(5) .
C9 C10 C11 119.3(5) .
C1 C10 Sc2 91.3(4) .
C9 C10 Sc2 70.8(3) .
C11 C10 Sc2 74.0(3) .
C12 C11 C29 120.2(5) .
C12 C11 C10 107.6(5) .
C29 C11 C10 121.1(5) .
C12 C11 Sc2 93.4(4) .
C29 C11 Sc2 75.3(3) .
C10 C11 Sc2 69.2(3) .
C11 C12 C2 108.5(5) .
C11 C12 C13 122.5(5) .
C2 C12 C13 121.4(5) .
C11 C12 Sc2 56.5(3) .
C2 C12 Sc2 83.6(3) .
C13 C12 Sc2 100.7(3) .
C31 C13 C14 118.7(5) .
C31 C13 C12 117.3(6) .
C14 C13 C12 117.0(5) .
C13 C14 C15 121.9(5) .
C13 C14 C34 120.7(5) .
C15 C14 C34 107.0(5) .
C3 C15 C16 121.1(5) .
C3 C15 C14 120.8(5) .
C16 C15 C14 108.9(5) .
C17 C16 C35 120.9(5) .
C17 C16 C15 121.2(5) .
C35 C16 C15 107.7(5) .
C16 C17 C38 119.1(5) .
C16 C17 C18 118.9(5) .
C38 C17 C18 115.4(5) .
C19 C18 C17 124.2(5) .
C19 C18 C4 108.1(5) .
C17 C18 C4 119.9(5) .
C18 C19 C40 119.6(5) .
C18 C19 C20 108.1(5) .
C40 C19 C20 121.4(5) .
C18 C19 Sc1 95.5(4) .
C40 C19 Sc1 74.2(3) .
C20 C19 Sc1 69.2(3) .
C5 C20 C21 121.3(5) .
C5 C20 C19 106.8(5) .
C21 C20 C19 120.0(5) .
C5 C20 Sc1 92.9(3) .
C21 C20 Sc1 69.2(3) .
C19 C20 Sc1 75.1(3) .
C22 C21 C20 113.6(5) .
C22 C21 C42 115.3(5) .
C20 C21 C42 118.3(5) .
C22 C21 Sc1 86.6(3) .
C20 C21 Sc1 74.4(3) .
C42 C21 Sc1 73.5(3) .
C7 C22 C21 124.1(5) .
C7 C22 C23 106.6(5) .
C21 C22 C23 123.4(5) .
C7 C22 Sc1 94.1(3) .
C21 C22 Sc1 60.5(3) .
C23 C22 Sc1 95.5(3) .
C44 C23 C24 121.8(5) .
C44 C23 C22 121.2(5) .
C24 C23 C22 107.7(5) .
C25 C24 C23 121.3(5) .
C25 C24 C8 120.6(5) .
C23 C24 C8 109.7(5) .
C24 C25 C46 117.7(6) .
C24 C25 C26 116.1(5) .
C46 C25 C26 119.6(5) .
C25 C26 C27 123.0(5) .
C25 C26 C49 118.7(5) .
C27 C26 C49 109.3(5) .
C25 C26 Sc2 92.6(3) .
C27 C26 Sc2 56.3(3) .
C49 C26 Sc2 91.2(3) .
C26 C27 C9 121.3(5) .
C26 C27 C28 106.3(5) .
C9 C27 C28 120.4(5) .
C26 C27 Sc2 93.4(3) .
C9 C27 Sc2 68.2(3) .
C28 C27 Sc2 75.7(3) .
C50 C28 C29 120.0(5) .
C50 C28 C27 108.3(5) .
C29 C28 C27 120.2(5) .
C50 C28 Sc2 97.0(3) .
C29 C28 Sc2 71.9(3) .
C27 C28 Sc2 69.2(3) .
C11 C29 C30 116.8(6) .
C11 C29 C28 119.0(5) .
C30 C29 C28 116.7(5) .
C11 C29 Sc2 70.0(3) .
C30 C29 Sc2 100.2(3) .
C28 C29 Sc2 73.9(3) .
C52 C30 C31 108.5(5) .
C52 C30 C29 121.6(6) .
C31 C30 C29 121.8(5) .
C13 C31 C32 121.0(6) .
C13 C31 C30 121.1(5) .
C32 C31 C30 107.9(5) .
C33 C32 C53 121.2(5) .
C33 C32 C31 120.5(5) .
C53 C32 C31 108.4(6) .
C34 C33 C32 119.0(5) .
C34 C33 C56 116.7(6) .
C32 C33 C56 116.3(5) .
C33 C34 C35 122.0(6) .
C33 C34 C14 119.9(6) .
C35 C34 C14 108.1(5) .
C36 C35 C16 120.4(6) .
C36 C35 C34 121.2(5) .
C16 C35 C34 108.3(5) .
C35 C36 C37 119.1(5) .
C35 C36 C57 117.1(6) .
C37 C36 C57 116.2(6) .
C36 C37 C60 121.7(5) .
C36 C37 C38 119.9(5) .
C60 C37 C38 107.9(5) .
C17 C38 C37 120.3(6) .
C17 C38 C39 121.6(5) .
C37 C38 C39 108.1(5) .
C40 C39 C38 121.8(5) .
C40 C39 C61 121.8(6) .
C38 C39 C61 107.1(5) .
C39 C40 C41 117.8(5) .
C39 C40 C19 117.0(6) .
C41 C40 C19 117.8(5) .
C39 C40 Sc1 101.4(4) .
C41 C40 Sc1 71.2(3) .
C19 C40 Sc1 71.5(3) .
C40 C41 C63 119.6(5) .
C40 C41 C42 121.9(5) .
C63 C41 C42 107.4(5) .
C40 C41 Sc1 74.8(3) .
C63 C41 Sc1 94.7(4) .
C42 C41 Sc1 68.9(3) .
C43 C42 C21 120.0(5) .
C43 C42 C41 107.3(5) .
C21 C42 C41 120.3(5) .
C43 C42 Sc1 91.1(3) .
C21 C42 Sc1 69.7(3) .
C41 C42 Sc1 75.4(3) .
C44 C43 C42 123.9(5) .
C44 C43 C64 119.2(5) .
C42 C43 C64 108.5(5) .
C44 C43 Sc1 93.2(3) .
C42 C43 Sc1 57.5(3) .
C64 C43 Sc1 90.2(3) .
C23 C44 C43 115.8(5) .
C23 C44 C45 117.1(6) .
C43 C44 C45 119.6(5) .
C44 C45 C46 120.8(5) .
C44 C45 C66 120.5(6) .
C46 C45 C66 107.7(5) .
C25 C46 C45 121.1(5) .
C25 C46 C47 120.4(6) .
C45 C46 C47 108.4(5) .
C48 C47 C67 122.0(5) .
C48 C47 C46 121.0(6) .
C67 C47 C46 107.3(5) .
C47 C48 C49 118.4(5) .
C47 C48 C70 117.8(6) .
C49 C48 C70 117.0(6) .
C48 C49 C50 122.8(5) .
C48 C49 C26 121.5(6) .
C50 C49 C26 107.4(5) .
C51 C50 C49 120.5(5) .
C51 C50 C28 122.0(6) .
C49 C50 C28 108.7(5) .
C52 C51 C71 118.0(5) .
C52 C51 C50 117.6(5) .
C71 C51 C50 116.9(6) .
C51 C52 C30 121.7(6) .
C51 C52 C53 121.8(5) .
C30 C52 C53 107.0(5) .
C54 C53 C32 122.1(6) .
C54 C53 C52 119.7(6) .
C32 C53 C52 108.2(5) .
C72 C54 C53 117.8(5) .
C72 C54 C55 117.1(5) .
C53 C54 C55 118.1(5) .
C72 C54 Sc3 80.3(3) .
C53 C54 Sc3 102.6(4) .
C55 C54 Sc3 61.6(3) .
C56 C55 C54 118.3(5) .
C56 C55 C75 108.6(5) .
C54 C55 C75 122.4(5) .
C56 C55 Sc3 83.3(3) .
C54 C55 Sc3 86.2(3) .
C75 C55 Sc3 67.3(3) .
C57 C56 C55 108.5(5) .
C57 C56 C33 121.4(5) .
C55 C56 C33 123.5(6) .
C57 C56 Sc3 75.1(3) .
C55 C56 Sc3 64.2(3) .
C33 C56 Sc3 103.3(4) .
C56 C57 C58 108.2(5) .
C56 C57 C36 121.4(5) .
C58 C57 C36 123.1(6) .
C56 C57 Sc3 73.9(3) .
C58 C57 Sc3 64.0(3) .
C36 C57 Sc3 103.4(4) .
C57 C58 C75 108.7(5) .
C57 C58 C59 118.7(5) .
C75 C58 C59 122.6(5) .
C57 C58 Sc3 83.6(3) .
C75 C58 Sc3 67.1(3) .
C59 C58 Sc3 87.3(3) .
C77 C59 C60 117.3(5) .
C77 C59 C58 117.5(5) .
C60 C59 C58 118.6(5) .
C77 C59 Sc3 81.2(3) .
C60 C59 Sc3 103.3(3) .
C58 C59 Sc3 60.9(3) .
C59 C60 C61 120.2(6) .
C59 C60 C37 121.1(5) .
C61 C60 C37 108.6(5) .
C62 C61 C60 122.4(5) .
C62 C61 C39 120.0(5) .
C60 C61 C39 108.3(5) .
C61 C62 C63 118.5(5) .
C61 C62 C78 117.4(5) .
C63 C62 C78 117.1(6) .
C62 C63 C64 121.0(6) .
C62 C63 C41 121.9(6) .
C64 C63 C41 108.9(5) .
C63 C64 C65 122.5(6) .
C63 C64 C43 107.9(5) .
C65 C64 C43 121.4(6) .
C66 C65 C64 118.5(5) .
C66 C65 C79 117.7(5) .
C64 C65 C79 116.0(6) .
C67 C66 C65 122.3(5) .
C67 C66 C45 107.8(5) .
C65 C66 C45 120.5(5) .
C66 C67 C68 120.1(6) .
C66 C67 C47 108.9(5) .
C68 C67 C47 119.6(5) .
C69 C68 C80 117.2(5) .
C69 C68 C67 118.3(5) .
C80 C68 C67 117.6(5) .
C68 C69 C70 121.3(5) .
C68 C69 C73 121.2(5) .
C70 C69 C73 107.3(5) .
C69 C70 C48 120.7(6) .
C69 C70 C71 108.6(5) .
C48 C70 C71 120.2(5) .
C72 C71 C51 119.9(6) .
C72 C71 C70 108.2(5) .
C51 C71 C70 122.4(5) .
C54 C72 C71 122.7(5) .
C54 C72 C73 121.8(5) .
C71 C72 C73 107.7(5) .
C54 C72 Sc3 70.5(3) .
C71 C72 Sc3 106.8(3) .
C73 C72 Sc3 68.6(3) .
C74 C73 C72 121.9(5) .
C74 C73 C69 122.5(5) .
C72 C73 C69 108.2(5) .
C74 C73 Sc3 62.4(3) .
C72 C73 Sc3 81.2(3) .
C69 C73 Sc3 103.0(3) .
C76 C74 C73 114.7(5) .
C76 C74 C75 118.1(5) .
C73 C74 C75 117.5(5) .
C76 C74 Sc3 86.2(3) .
C73 C74 Sc3 85.3(3) .
C75 C74 Sc3 67.7(3) .
C58 C75 C55 105.9(5) .
C58 C75 C74 118.7(5) .
C55 C75 C74 119.0(5) .
C58 C75 Sc3 76.9(3) .
C55 C75 Sc3 76.5(3) .
C74 C75 Sc3 75.8(3) .
C74 C76 C80 123.4(5) .
C74 C76 C77 121.7(5) .
C80 C76 C77 107.7(5) .
C74 C76 Sc3 61.8(3) .
C80 C76 Sc3 102.8(3) .
C77 C76 Sc3 82.6(3) .
C59 C77 C78 122.3(5) .
C59 C77 C76 120.9(5) .
C78 C77 C76 108.0(5) .
C62 C78 C79 121.8(5) .
C62 C78 C77 120.2(6) .
C79 C78 C77 107.8(5) .
C78 C79 C65 121.4(5) .
C78 C79 C80 109.0(5) .
C65 C79 C80 119.8(6) .
C68 C80 C76 120.7(5) .
C68 C80 C79 122.3(5) .
C76 C80 C79 107.4(5) .
C82 C81 N3 105.5(5) .
C82 C81 C6 127.6(5) .
N3 C81 C6 126.9(5) .
C81 C82 N2 107.5(5) .
C81 C82 H82 126.2 .
N2 C82 H82 126.2 .
N2 C83 N3 108.2(5) .
N2 C83 H83 125.9 .
N3 C83 H83 125.9 .
C85 C84 C89 124.6(5) .
C85 C84 N2 117.4(5) .
C89 C84 N2 118.0(5) .
C84 C85 C86 115.8(5) .
C84 C85 C90 123.1(5) .
C86 C85 C90 121.1(5) .
C87 C86 C85 122.1(6) .
C87 C86 H86 118.9 .
C85 C86 H86 118.9 .
C86 C87 C88 120.4(5) .
C86 C87 H87 119.8 .
C88 C87 H87 119.8 .
C87 C88 C89 120.4(5) .
C87 C88 H88 119.8 .
C89 C88 H88 119.8 .
C84 C89 C88 116.7(5) .
C84 C89 C93 123.7(5) .
C88 C89 C93 119.5(5) .
C92 C90 C85 113.1(6) .
C92 C90 C91 109.9(7) .
C85 C90 C91 111.8(5) .
C92 C90 H90 107.2 .
C85 C90 H90 107.2 .
C91 C90 H90 107.2 .
C90 C91 H91A 109.5 .
C90 C91 H91B 109.5 .
H91A C91 H91B 109.5 .
C90 C91 H91C 109.5 .
H91A C91 H91C 109.5 .
H91B C91 H91C 109.5 .
C90 C92 H92A 109.5 .
C90 C92 H92B 109.5 .
H92A C92 H92B 109.5 .
C90 C92 H92C 109.5 .
H92A C92 H92C 109.5 .
H92B C92 H92C 109.5 .
C89 C93 C94 111.9(5) .
C89 C93 C95 110.4(5) .
C94 C93 C95 110.5(6) .
C89 C93 H93 107.9 .
C94 C93 H93 107.9 .
C95 C93 H93 107.9 .
C93 C94 H94A 109.5 .
C93 C94 H94B 109.5 .
H94A C94 H94B 109.5 .
C93 C94 H94C 109.5 .
H94A C94 H94C 109.5 .
H94B C94 H94C 109.5 .
C93 C95 H95A 109.5 .
C93 C95 H95B 109.5 .
H95A C95 H95B 109.5 .
C93 C95 H95C 109.5 .
H95A C95 H95C 109.5 .
H95B C95 H95C 109.5 .
C97 C96 C101 125.0(5) .
C97 C96 N3 117.1(5) .
C101 C96 N3 117.8(5) .
C98 C97 C96 116.3(5) .
C98 C97 C102 121.6(5) .
C96 C97 C102 122.1(5) .
C99 C98 C97 120.3(5) .
C99 C98 H98 119.9 .
C97 C98 H98 119.9 .
C100 C99 C98 121.5(6) .
C100 C99 H99 119.3 .
C98 C99 H99 119.3 .
C101 C100 C99 120.5(6) .
C101 C100 H100 119.8 .
C99 C100 H100 119.8 .
C100 C101 C96 116.5(5) .
C100 C101 C105 122.2(5) .
C96 C101 C105 121.3(5) .
C97 C102 C104 113.0(5) .
C97 C102 C103 111.1(5) .
C104 C102 C103 109.2(5) .
C97 C102 H102 107.8 .
C104 C102 H102 107.8 .
C103 C102 H102 107.8 .
C102 C103 H10A 109.5 .
C102 C103 H10B 109.5 .
H10A C103 H10B 109.5 .
C102 C103 H10C 109.5 .
H10A C103 H10C 109.5 .
H10B C103 H10C 109.5 .
C102 C104 H10D 109.5 .
C102 C104 H10E 109.5 .
H10D C104 H10E 109.5 .
C102 C104 H10F 109.5 .
H10D C104 H10F 109.5 .
H10E C104 H10F 109.5 .
C106 C105 C101 111.9(5) .
C106 C105 C107 110.0(5) .
C101 C105 C107 110.5(5) .
C106 C105 H105 108.1 .
C101 C105 H105 108.1 .
C107 C105 H105 108.1 .
C105 C106 H10G 109.5 .
C105 C106 H10H 109.5 .
H10G C106 H10H 109.5 .
C105 C106 H10I 109.5 .
H10G C106 H10I 109.5 .
H10H C106 H10I 109.5 .
C105 C107 H10J 109.5 .
C105 C107 H10K 109.5 .
H10J C107 H10K 109.5 .
C105 C107 H10L 109.5 .
H10J C107 H10L 109.5 .
H10K C107 H10L 109.5 .
S5 C108 S4 178.9(6) .
S2 C109 S3 178.5(6) .
S1 C110 S1 180.0 2_675
Sc3 N1 Sc1 130.0(2) .
Sc3 N1 Sc2 129.6(2) .
Sc1 N1 Sc2 100.4(2) .
C83 N2 C82 108.8(4) .
C83 N2 C84 125.6(5) .
C82 N2 C84 125.5(4) .
C83 N3 C81 110.0(5) .
C83 N3 C96 123.0(5) .
C81 N3 C96 127.0(4) .
N1 Sc1 C21 151.2(2) .
N1 Sc1 C42 149.8(2) .
C21 Sc1 C42 36.7(2) .
N1 Sc1 C20 143.1(2) .
C21 Sc1 C20 36.4(2) .
C42 Sc1 C20 64.3(2) .
N1 Sc1 C41 139.5(2) .
C21 Sc1 C41 65.0(2) .
C42 Sc1 C41 35.7(2) .
C20 Sc1 C41 74.3(2) .
N1 Sc1 C19 134.3(2) .
C21 Sc1 C19 64.8(2) .
C42 Sc1 C19 74.2(2) .
C20 Sc1 C19 35.74(19) .
C41 Sc1 C19 61.0(2) .
N1 Sc1 C40 131.8(2) .
C21 Sc1 C40 76.7(2) .
C42 Sc1 C40 63.4(2) .
C20 Sc1 C40 63.7(2) .
C41 Sc1 C40 34.0(2) .
C19 Sc1 C40 34.33(19) .
N1 Sc1 C22 118.36(19) .
C21 Sc1 C22 32.98(19) .
C42 Sc1 C22 58.6(2) .
C20 Sc1 C22 57.66(19) .
C41 Sc1 C22 93.3(2) .
C19 Sc1 C22 92.61(19) .
C40 Sc1 C22 109.66(19) .
N1 Sc1 C43 118.4(2) .
C21 Sc1 C43 58.69(19) .
C42 Sc1 C43 31.5(2) .
C20 Sc1 C43 92.98(19) .
C41 Sc1 C43 53.1(2) .
C19 Sc1 C43 105.2(2) .
C40 Sc1 C43 86.9(2) .
C22 Sc1 C43 62.28(18) .
N1 Sc1 C5 112.68(19) .
C21 Sc1 C5 57.97(19) .
C42 Sc1 C5 92.38(19) .
C20 Sc1 C5 30.59(18) .
C41 Sc1 C5 104.26(19) .
C19 Sc1 C5 52.13(18) .
C40 Sc1 C5 86.19(19) .
C22 Sc1 C5 61.12(17) .
C43 Sc1 C5 116.17(17) .
N1 Sc1 Sc2 39.83(13) .
C21 Sc1 Sc2 112.75(16) .
C42 Sc1 Sc2 136.61(17) .
C20 Sc1 Sc2 110.62(15) .
C41 Sc1 Sc2 169.08(18) .
C19 Sc1 Sc2 128.69(17) .
C40 Sc1 Sc2 156.87(18) .
C22 Sc1 Sc2 81.78(13) .
C43 Sc1 Sc2 116.20(15) .
C5 Sc1 Sc2 82.01(13) .
N1 Sc1 Sc3 24.96(13) .
C21 Sc1 Sc3 169.76(17) .
C42 Sc1 Sc3 138.08(16) .
C20 Sc1 Sc3 153.53(16) .
C41 Sc1 Sc3 115.38(15) .
C19 Sc1 Sc3 124.93(15) .
C40 Sc1 Sc3 109.50(14) .
C22 Sc1 Sc3 140.06(14) .
C43 Sc1 Sc3 112.65(13) .
C5 Sc1 Sc3 129.32(13) .
Sc2 Sc1 Sc3 64.79(4) .
N1 Sc2 C9 150.5(2) .
N1 Sc2 C10 147.5(2) .
C9 Sc2 C10 36.5(2) .
N1 Sc2 C11 138.4(2) .
C9 Sc2 C11 65.5(2) .
C10 Sc2 C11 36.8(2) .
N1 Sc2 C27 144.5(2) .
C9 Sc2 C27 36.1(2) .
C10 Sc2 C27 64.4(2) .
C11 Sc2 C27 74.7(2) .
N1 Sc2 C29 132.8(2) .
C9 Sc2 C29 76.5(2) .
C10 Sc2 C29 64.6(2) .
C11 Sc2 C29 34.7(2) .
C27 Sc2 C29 63.1(2) .
N1 Sc2 C28 136.3(2) .
C9 Sc2 C28 64.2(2) .
C10 Sc2 C28 74.9(2) .
C11 Sc2 C28 61.8(2) .
C27 Sc2 C28 35.1(2) .
C29 Sc2 C28 34.2(2) .
N1 Sc2 C8 117.61(19) .
C9 Sc2 C8 32.96(19) .
C10 Sc2 C8 57.98(19) .
C11 Sc2 C8 93.80(19) .
C27 Sc2 C8 57.35(19) .
C29 Sc2 C8 109.43(19) .
C28 Sc2 C8 91.79(19) .
N1 Sc2 C1 116.1(2) .
C9 Sc2 C1 59.0(2) .
C10 Sc2 C1 31.42(19) .
C11 Sc2 C1 53.70(19) .
C27 Sc2 C1 93.14(19) .
C29 Sc2 C1 88.07(19) .
C28 Sc2 C1 105.81(19) .
C8 Sc2 C1 62.26(18) .
N1 Sc2 C12 109.65(19) .
C9 Sc2 C12 88.7(2) .
C10 Sc2 C12 52.96(19) .
C11 Sc2 C12 30.06(19) .
C27 Sc2 C12 104.6(2) .
C29 Sc2 C12 55.44(19) .
C28 Sc2 C12 88.34(19) .
C8 Sc2 C12 108.07(18) .
C1 Sc2 C12 49.06(17) .
N1 Sc2 C26 114.4(2) .
C9 Sc2 C26 57.45(19) .
C10 Sc2 C26 91.95(19) .
C11 Sc2 C26 104.36(19) .
C27 Sc2 C26 30.27(19) .
C29 Sc2 C26 85.2(2) .
C28 Sc2 C26 51.20(19) .
C8 Sc2 C26 60.67(17) .
C1 Sc2 C26 115.90(17) .
C12 Sc2 C26 134.41(18) .
N1 Sc2 Sc1 39.81(13) .
C9 Sc2 Sc1 113.25(16) .
C10 Sc2 Sc1 113.94(16) .
C11 Sc2 Sc1 134.34(17) .
C27 Sc2 Sc1 133.27(17) .
C29 Sc2 Sc1 162.60(18) .
C28 Sc2 Sc1 162.66(18) .
C8 Sc2 Sc1 81.57(13) .
C1 Sc2 Sc1 85.33(14) .
C12 Sc2 Sc1 108.93(14) .
C26 Sc2 Sc1 112.15(14) .
N1 Sc3 C75 176.6(2) .
N1 Sc3 C74 146.8(2) .
C75 Sc3 C74 36.5(2) .
N1 Sc3 C55 142.7(2) .
C75 Sc3 C55 36.2(2) .
C74 Sc3 C55 63.5(2) .
N1 Sc3 C58 141.2(2) .
C75 Sc3 C58 36.0(2) .
C74 Sc3 C58 63.1(2) .
C55 Sc3 C58 57.8(2) .
N1 Sc3 C56 120.98(19) .
C75 Sc3 C56 56.3(2) .
C74 Sc3 C56 91.27(19) .
C55 Sc3 C56 32.43(19) .
C58 Sc3 C56 54.26(19) .
N1 Sc3 C57 120.50(19) .
C75 Sc3 C57 56.08(19) .
C74 Sc3 C57 90.99(19) .
C55 Sc3 C57 54.1(2) .
C58 Sc3 C57 32.42(19) .
C56 Sc3 C57 31.06(19) .
N1 Sc3 C73 124.02(18) .
C75 Sc3 C73 59.31(19) .
C74 Sc3 C73 32.30(19) .
C55 Sc3 C73 67.61(19) .
C58 Sc3 C73 92.84(19) .
C56 Sc3 C73 100.03(18) .
C57 Sc3 C73 114.30(18) .
N1 Sc3 C76 122.97(18) .
C75 Sc3 C76 59.17(19) .
C74 Sc3 C76 32.03(19) .
C55 Sc3 C76 92.98(18) .
C58 Sc3 C76 67.25(19) .
C56 Sc3 C76 114.33(18) .
C57 Sc3 C76 99.66(18) .
C73 Sc3 C76 53.43(18) .
N1 Sc3 C54 120.05(19) .
C75 Sc3 C54 60.66(19) .
C74 Sc3 C54 70.19(19) .
C55 Sc3 C54 32.25(19) .
C58 Sc3 C54 89.52(19) .
C56 Sc3 C54 54.91(19) .
C57 Sc3 C54 83.58(19) .
C73 Sc3 C54 55.00(18) .
C76 Sc3 C54 101.82(18) .
N1 Sc3 C59 118.52(18) .
C75 Sc3 C59 60.01(19) .
C74 Sc3 C59 69.43(19) .
C55 Sc3 C59 89.09(19) .
C58 Sc3 C59 31.82(18) .
C56 Sc3 C59 83.31(19) .
C57 Sc3 C59 54.61(18) .
C73 Sc3 C59 101.34(18) .
C76 Sc3 C59 54.60(18) .
C54 Sc3 C59 119.61(18) .
N1 Sc3 C72 115.08(18) .
C75 Sc3 C72 67.30(19) .
C74 Sc3 C72 56.81(19) .
C55 Sc3 C72 54.73(19) .
C58 Sc3 C72 102.89(18) .
C56 Sc3 C72 83.11(18) .
C57 Sc3 C72 108.83(18) .
C73 Sc3 C72 30.16(17) .
C76 Sc3 C72 83.23(17) .
C54 Sc3 C72 29.19(17) .
C59 Sc3 C72 123.92(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.427(8) .
C1 C10 1.428(8) .
C1 C6 1.523(8) .
C1 Sc2 2.739(6) .
C2 C3 1.427(8) .
C2 C12 1.428(8) .
C3 C15 1.424(8) .
C3 C4 1.430(8) .
C4 C5 1.428(8) .
C4 C18 1.442(8) .
C5 C20 1.433(8) .
C5 C6 1.535(8) .
C5 Sc1 2.812(6) .
C6 C7 1.509(7) .
C6 C81 1.515(7) .
C7 C22 1.423(8) .
C7 C8 1.431(8) .
C8 C9 1.429(8) .
C8 C24 1.431(8) .
C8 Sc2 2.621(6) .
C9 C10 1.438(8) .
C9 C27 1.448(8) .
C9 Sc2 2.282(6) .
C10 C11 1.479(8) .
C10 Sc2 2.306(6) .
C11 C12 1.424(9) .
C11 C29 1.438(8) .
C11 Sc2 2.371(6) .
C12 C13 1.432(8) .
C12 Sc2 2.837(6) .
C13 C31 1.409(8) .
C13 C14 1.410(9) .
C14 C15 1.443(8) .
C14 C34 1.448(8) .
C15 C16 1.436(8) .
C16 C17 1.403(8) .
C16 C35 1.435(8) .
C17 C38 1.424(8) .
C17 C18 1.431(8) .
C18 C19 1.423(9) .
C19 C40 1.444(8) .
C19 C20 1.468(8) .
C19 Sc1 2.428(6) .
C20 C21 1.448(8) .
C20 Sc1 2.349(6) .
C21 C22 1.425(8) .
C21 C42 1.452(8) .
C21 Sc1 2.279(5) .
C22 C23 1.442(8) .
C22 Sc1 2.614(5) .
C23 C44 1.413(8) .
C23 C24 1.421(8) .
C24 C25 1.413(8) .
C25 C46 1.417(9) .
C25 C26 1.429(9) .
C26 C27 1.442(9) .
C26 C49 1.453(8) .
C26 Sc2 2.854(6) .
C27 C28 1.465(8) .
C27 Sc2 2.380(6) .
C28 C50 1.442(8) .
C28 C29 1.445(9) .
C28 Sc2 2.468(6) .
C29 C30 1.440(9) .
C29 Sc2 2.441(5) .
C30 C52 1.431(8) .
C30 C31 1.431(9) .
C31 C32 1.428(8) .
C32 C33 1.418(9) .
C32 C53 1.422(9) .
C33 C34 1.413(8) .
C33 C56 1.450(8) .
C34 C35 1.443(9) .
C35 C36 1.414(9) .
C36 C37 1.426(9) .
C36 C57 1.449(9) .
C37 C60 1.432(9) .
C37 C38 1.442(8) .
C38 C39 1.447(9) .
C39 C40 1.424(8) .
C39 C61 1.450(8) .
C40 C41 1.427(9) .
C40 Sc1 2.463(6) .
C41 C63 1.450(8) .
C41 C42 1.458(9) .
C41 Sc1 2.416(6) .
C42 C43 1.442(9) .
C42 Sc1 2.329(6) .
C43 C44 1.426(9) .
C43 C64 1.448(8) .
C43 Sc1 2.763(6) .
C44 C45 1.428(8) .
C45 C46 1.436(9) .
C45 C66 1.440(8) .
C46 C47 1.438(8) .
C47 C48 1.415(9) .
C47 C67 1.433(9) .
C48 C49 1.420(9) .
C48 C70 1.428(8) .
C49 C50 1.429(9) .
C50 C51 1.427(9) .
C51 C52 1.401(9) .
C51 C71 1.425(8) .
C52 C53 1.449(9) .
C53 C54 1.421(8) .
C54 C72 1.402(8) .
C54 C55 1.449(8) .
C54 Sc3 2.710(5) .
C55 C56 1.422(8) .
C55 C75 1.451(8) .
C55 Sc3 2.388(6) .
C56 C57 1.415(9) .
C56 Sc3 2.634(6) .
C57 C58 1.429(8) .
C57 Sc3 2.649(6) .
C58 C75 1.445(8) .
C58 C59 1.446(8) .
C58 Sc3 2.396(5) .
C59 C77 1.413(9) .
C59 C60 1.426(8) .
C59 Sc3 2.739(6) .
C60 C61 1.427(9) .
C61 C62 1.410(9) .
C62 C63 1.417(9) .
C62 C78 1.423(8) .
C63 C64 1.421(9) .
C64 C65 1.430(9) .
C65 C66 1.428(9) .
C65 C79 1.430(8) .
C66 C67 1.426(9) .
C67 C68 1.432(8) .
C68 C69 1.419(8) .
C68 C80 1.426(9) .
C69 C70 1.424(8) .
C69 C73 1.443(8) .
C70 C71 1.438(8) .
C71 C72 1.422(8) .
C72 C73 1.441(8) .
C72 Sc3 2.834(6) .
C73 C74 1.431(8) .
C73 Sc3 2.670(5) .
C74 C76 1.429(8) .
C74 C75 1.455(8) .
C74 Sc3 2.374(5) .
C75 Sc3 2.266(5) .
C76 C80 1.434(8) .
C76 C77 1.448(8) .
C76 Sc3 2.688(6) .
C77 C78 1.428(8) .
C78 C79 1.423(9) .
C79 C80 1.435(8) .
C81 C82 1.367(8) .
C81 N3 1.385(7) .
C82 N2 1.385(7) .
C82 H82 0.9500 .
C83 N2 1.328(7) .
C83 N3 1.332(7) .
C83 H83 0.9500 .
C84 C85 1.388(8) .
C84 C89 1.395(8) .
C84 N2 1.452(7) .
C85 C86 1.394(8) .
C85 C90 1.520(8) .
C86 C87 1.370(9) .
C86 H86 0.9500 .
C87 C88 1.390(9) .
C87 H87 0.9500 .
C88 C89 1.396(8) .
C88 H88 0.9500 .
C89 C93 1.519(8) .
C90 C92 1.489(10) .
C90 C91 1.536(10) .
C90 H90 1.0000 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C94 1.523(10) .
C93 C95 1.528(9) .
C93 H93 1.0000 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 C97 1.397(8) .
C96 C101 1.397(8) .
C96 N3 1.471(7) .
C97 C98 1.392(8) .
C97 C102 1.515(8) .
C98 C99 1.391(9) .
C98 H98 0.9500 .
C99 C100 1.388(9) .
C99 H99 0.9500 .
C100 C101 1.385(8) .
C100 H100 0.9500 .
C101 C105 1.520(8) .
C102 C104 1.528(8) .
C102 C103 1.550(8) .
C102 H102 1.0000 .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
C104 H10D 0.9800 .
C104 H10E 0.9800 .
C104 H10F 0.9800 .
C105 C106 1.518(8) .
C105 C107 1.534(8) .
C105 H105 1.0000 .
C106 H10G 0.9800 .
C106 H10H 0.9800 .
C106 H10I 0.9800 .
C107 H10J 0.9800 .
C107 H10K 0.9800 .
C107 H10L 0.9800 .
C108 S5 1.529(8) .
C108 S4 1.539(9) .
C109 S2 1.499(8) .
C109 S3 1.552(9) .
C110 S1 1.5481(18) 2_675
C110 S1 1.5482(18) .
N1 Sc3 2.012(4) .
N1 Sc1 2.017(5) .
N1 Sc2 2.017(5) .
Sc1 Sc2 3.098(2) .
Sc1 Sc3 3.6511(18) .
