#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:44:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179024 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/22/4122260.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_4122260
loop_
_publ_author_name
'Fang, Hongyun'
'Cong, Hailin'
'Suzuki, Mitsuaki'
'Bao, Lipiao'
'Yu, Bing'
'Xie, Yunpeng'
'Mizorogi, Naomi'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
'Nagase, Shigeru'
'Akasaka, Takeshi'
'Lu, Xing'
_publ_section_title
;
 Regioselective Benzyl Radical Addition to an Open-Shell Cluster
 Metallofullerene. Crystallographic Studies of Cocrystallized Sc3C2@Ih-C80
 and Its Singly Bonded Derivative.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10534
_journal_page_last               10540
_journal_paper_doi               10.1021/ja505858y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C82 Sc3, C36 H44 N4 Ni, 1.5(C6 H6), C S2'
_chemical_formula_sum            'C128 H53 N4 Ni S2 Sc3'
_chemical_formula_weight         1904.45
_chemical_name_common            Sc3C2@Ih(7)-C80/Ni(OEP)/1.5(benzene)/1.0(CS2)
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 106.517(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.788(3)
_cell_length_b                   16.9531(19)
_cell_length_c                   17.6337(17)
_cell_measurement_reflns_used    4834
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.25
_cell_volume                     7677.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17689
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.204
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       black
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     4130
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1222P)²+38.1333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4842
_reflns_number_total             7007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja505858y_si_002.cif
_cod_data_source_block           sc3c2_e
_cod_depositor_comments
'Adding full bibliography for 4122259--4122260.cif.'
_cod_database_code               4122260
#BEGIN Tags that were not found in dictionaries:
_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   0.812
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.22447(10) 0.4292(2) 0.33460(16) 0.0503(7) Uani 0.41 1 d . . P A 1
Sc2 Sc 0.26996(8) 0.55227(15) 0.21664(11) 0.0557(6) Uani 0.5 1 d . . P . .
Sc3 Sc 0.34827(8) 0.52588(15) 0.44418(11) 0.0679(11) Uani 0.5 1 d . . P . .
Sc4 Sc 0.2213(6) 0.4702(10) 0.3653(12) 0.071(5) Uani 0.09 1 d . . P A 2
C81 C 0.2903(3) 0.4852(7) 0.3343(4) 0.027(4) Uani 0.5 1 d . . P A .
C82 C 0.3286(4) 0.5263(7) 0.3255(6) 0.062(5) Uani 0.5 1 d . . P A .
C1 C 0.2247(7) 0.2853(13) 0.3403(11) 0.066(4) Uani 0.5 1 d D U P A -1
C2 C 0.2749(5) 0.2624(7) 0.3343(8) 0.068(3) Uani 0.5 1 d D U P A -1
C3 C 0.2813(7) 0.2708(15) 0.2576(10) 0.067(4) Uani 0.5 1 d D U P A -1
C4 C 0.2306(5) 0.3023(7) 0.2097(7) 0.067(3) Uani 0.5 1 d D U P A -1
C5 C 0.1966(7) 0.3059(12) 0.2594(10) 0.068(4) Uani 0.5 1 d D U P A -1
C6 C 0.1575(7) 0.3684(11) 0.2475(9) 0.063(4) Uani 0.5 1 d D U P A -1
C7 C 0.1451(5) 0.3969(9) 0.3161(8) 0.066(4) Uani 0.5 1 d D U P A -1
C8 C 0.1738(6) 0.3763(10) 0.3964(9) 0.072(4) Uani 0.5 1 d D U P A -1
C9 C 0.2139(5) 0.3188(8) 0.4068(8) 0.063(3) Uani 0.5 1 d D U P A -1
C10 C 0.2602(7) 0.3307(16) 0.4717(13) 0.078(5) Uani 0.5 1 d D U P A -1
C11 C 0.3115(4) 0.3047(7) 0.4705(7) 0.064(3) Uani 0.5 1 d D U P A -1
C12 C 0.3198(6) 0.2683(16) 0.4018(11) 0.070(5) Uani 0.5 1 d D U P A -1
C13 C 0.3677(6) 0.2885(9) 0.3867(10) 0.055(4) Uani 0.5 1 d D U P A -1
C14 C 0.3705(7) 0.3007(13) 0.3061(11) 0.068(5) Uani 0.5 1 d D U P A -1
C15 C 0.3260(6) 0.2943(8) 0.2409(8) 0.075(4) Uani 0.5 1 d D U P A -1
C16 C 0.3218(7) 0.3446(13) 0.1727(12) 0.060(4) Uani 0.5 1 d D U P A -1
C17 C 0.2735(6) 0.3759(9) 0.1266(8) 0.062(3) Uani 0.5 1 d D U P A -1
C18 C 0.2274(8) 0.3497(17) 0.1424(18) 0.065(5) Uani 0.5 1 d D U P A -1
C19 C 0.1902(6) 0.4128(10) 0.1318(7) 0.065(4) Uani 0.5 1 d D U P A -1
C20 C 0.1579(4) 0.4193(8) 0.1844(6) 0.060(3) Uani 0.5 1 d D U P A -1
C22 C 0.1370(4) 0.5341(8) 0.2571(6) 0.070(4) Uani 0.5 1 d D U P A -1
C23 C 0.1376(4) 0.4803(9) 0.3205(6) 0.071(4) Uani 0.5 1 d D U P A -1
C24 C 0.1606(4) 0.5111(13) 0.4012(6) 0.070(4) Uani 0.5 1 d D U P A -1
C25 C 0.1839(6) 0.4456(10) 0.4484(8) 0.068(4) Uani 0.5 1 d D U P A -1
C26 C 0.2295(6) 0.4548(11) 0.5110(10) 0.077(4) Uani 0.5 1 d D U P A -1
C27 C 0.2690(5) 0.3934(11) 0.5267(7) 0.076(4) Uani 0.5 1 d D U P A -1
C28 C 0.3247(6) 0.4109(11) 0.5577(9) 0.074(4) Uani 0.5 1 d D U P A -1
C29 C 0.3506(7) 0.3538(15) 0.5198(16) 0.061(5) Uani 0.5 1 d D U P A -1
C30 C 0.3997(5) 0.3734(8) 0.5043(7) 0.066(3) Uani 0.5 1 d D U P A -1
C31 C 0.4066(7) 0.3399(10) 0.4338(8) 0.065(4) Uani 0.5 1 d D U P A -1
C32 C 0.4318(6) 0.3823(9) 0.3833(11) 0.059(4) Uani 0.5 1 d D U P A -1
C33 C 0.4093(6) 0.3578(10) 0.3050(10) 0.069(4) Uani 0.5 1 d D U P A -1
C34 C 0.4043(7) 0.4142(11) 0.2419(10) 0.067(5) Uani 0.5 1 d D U P A -1
C35 C 0.3624(5) 0.4023(8) 0.1766(7) 0.066(3) Uani 0.5 1 d D U P A -1
C36 C 0.3372(6) 0.4710(9) 0.1300(9) 0.063(4) Uani 0.5 1 d D U P A -1
C37 C 0.2831(5) 0.4516(8) 0.0995(6) 0.055(3) Uani 0.5 1 d D U P A -1
C38 C 0.2436(4) 0.5140(10) 0.0851(5) 0.073(4) Uani 0.5 1 d D U P A -1
C39 C 0.1986(3) 0.4897(12) 0.1038(4) 0.059(4) Uani 0.5 1 d D U P A -1
C40 C 0.1706(5) 0.5455(8) 0.1404(7) 0.055(3) Uani 0.5 1 d D U P A -1
C41 C 0.1882(5) 0.6249(8) 0.1614(8) 0.068(4) Uani 0.5 1 d D U P A -1
C42 C 0.1798(6) 0.6587(11) 0.2308(8) 0.068(4) Uani 0.5 1 d D U P A -1
C43 C 0.1533(6) 0.6136(10) 0.2785(11) 0.065(4) Uani 0.5 1 d D U P A -1
C44 C 0.1763(6) 0.6427(9) 0.3574(10) 0.075(4) Uani 0.5 1 d D U P A -1
C45 C 0.1820(7) 0.5879(11) 0.4224(10) 0.079(5) Uani 0.5 1 d D U P A -1
C46 C 0.2246(6) 0.5993(9) 0.4878(8) 0.074(4) Uani 0.5 1 d D U P A -1
C47 C 0.2497(6) 0.5295(9) 0.5336(9) 0.075(4) Uani 0.5 1 d D U P A -1
C48 C 0.3035(5) 0.5499(10) 0.5629(7) 0.071(4) Uani 0.5 1 d D U P A -1
C49 C 0.3431(5) 0.4874(13) 0.5761(6) 0.091(4) Uani 0.5 1 d D U P A -1
C50 C 0.3926(4) 0.5079(15) 0.5679(5) 0.072(3) Uani 0.5 1 d D U P A -1
C51 C 0.4202(5) 0.4523(8) 0.5298(8) 0.068(4) Uani 0.5 1 d D U P A -1
C53 C 0.4484(4) 0.4614(8) 0.4068(7) 0.070(3) Uani 0.5 1 d D U P A -1
C54 C 0.4475(3) 0.5137(11) 0.3428(6) 0.066(4) Uani 0.5 1 d D U P A -1
C55 C 0.4267(3) 0.4901(13) 0.2632(6) 0.058(3) Uani 0.5 1 d D U P A -1
C56 C 0.4012(6) 0.5547(10) 0.2151(8) 0.058(4) Uani 0.5 1 d D U P A -1
C57 C 0.3566(6) 0.5466(11) 0.1515(10) 0.072(4) Uani 0.5 1 d D U P A -1
C58 C 0.3165(5) 0.6067(10) 0.1351(8) 0.073(3) Uani 0.5 1 d D U P A -1
C59 C 0.2609(6) 0.5927(11) 0.0979(8) 0.069(4) Uani 0.5 1 d D U P A -1
C60 C 0.2352(9) 0.6450(18) 0.1405(19) 0.069(5) Uani 0.5 1 d D U P A -1
C61 C 0.2743(5) 0.6953(7) 0.1909(7) 0.060(3) Uani 0.5 1 d D U P A -1
C62 C 0.2666(6) 0.7235(17) 0.2628(10) 0.068(5) Uani 0.5 1 d D U P A -1
C63 C 0.2185(5) 0.7103(10) 0.2791(11) 0.055(4) Uani 0.5 1 d D U P A -1
C64 C 0.2148(7) 0.7010(14) 0.3593(11) 0.073(5) Uani 0.5 1 d D U P A -1
C65 C 0.2603(6) 0.7057(9) 0.4236(9) 0.080(4) Uani 0.5 1 d D U P A -1
C66 C 0.2648(8) 0.6556(15) 0.4918(14) 0.077(5) Uani 0.5 1 d D U P A -1
C67 C 0.3134(7) 0.6264(11) 0.5368(9) 0.078(4) Uani 0.5 1 d D U P A -1
C68 C 0.3614(9) 0.6466(19) 0.5227(19) 0.081(6) Uani 0.5 1 d D U P A -1
C69 C 0.4003(6) 0.5850(13) 0.5383(9) 0.081(4) Uani 0.5 1 d D U P A -1
C70 C 0.4308(4) 0.5788(8) 0.4826(7) 0.065(3) Uani 0.5 1 d D U P A -1
C71 C 0.4261(7) 0.6269(12) 0.4153(9) 0.065(4) Uani 0.5 1 d D U P A -1
C72 C 0.4365(5) 0.5960(9) 0.3476(9) 0.062(4) Uani 0.5 1 d D U P A -1
C73 C 0.4088(7) 0.6199(10) 0.2692(10) 0.072(5) Uani 0.5 1 d D U P A -1
C74 C 0.3705(5) 0.6779(8) 0.2595(9) 0.063(3) Uani 0.5 1 d D U P A -1
C75 C 0.3251(7) 0.6675(17) 0.1920(14) 0.073(5) Uani 0.5 1 d D U P A -1
C76 C 0.3613(7) 0.7157(14) 0.3242(14) 0.067(5) Uani 0.5 1 d D U P A -1
C77 C 0.3109(5) 0.7374(7) 0.3283(9) 0.070(3) Uani 0.5 1 d D U P A -1
C78 C 0.3060(7) 0.7233(14) 0.4062(10) 0.072(5) Uani 0.5 1 d D U P A -1
C79 C 0.3568(5) 0.6961(7) 0.4565(7) 0.071(3) Uani 0.5 1 d D U P A -1
C80 C 0.3883(8) 0.6906(12) 0.4043(12) 0.070(5) Uani 0.5 1 d D U P A -1
C21 C 0.1452(3) 0.5000 0.1882(4) 0.065(3) Uani 1 2 d DS T P . .
C52 C 0.4419(3) 0.5000 0.4773(5) 0.074(3) Uani 1 2 d DS T P A .
Ni1 Ni 0.04780(3) 0.5000 0.08754(4) 0.0528(4) Uani 1 2 d S T P . .
N1 N 0.06827(15) 0.4181(4) 0.0236(2) 0.0540(14) Uani 1 1 d . . . . .
N2 N 0.03003(15) 0.4177(4) 0.1543(2) 0.0616(16) Uani 1 1 d . . . . .
C83 C 0.0979(2) 0.5000 -0.0685(4) 0.048(2) Uani 1 2 d S T P . .
H83 H 0.1116 0.5000 -0.1126 0.057 Uiso 1 2 calc R U P . .
C84 C 0.08878(17) 0.4288(4) -0.0392(2) 0.0479(14) Uani 1 1 d . . . . .
C85 C 0.1012(2) 0.3540(4) -0.0684(3) 0.0533(15) Uani 1 1 d . . . . .
C86 C 0.0878(2) 0.2978(4) -0.0245(3) 0.0603(18) Uani 1 1 d . . . . .
C87 C 0.0673(2) 0.3375(5) 0.0329(3) 0.0620(19) Uani 1 1 d . . . . .
C88 C 0.0504(2) 0.2999(4) 0.0900(3) 0.0623(18) Uani 1 1 d . . . . .
H88 H 0.0504 0.2439 0.0901 0.075 Uiso 1 1 calc R U . . .
C89 C 0.0334(2) 0.3376(5) 0.1466(3) 0.065(2) Uani 1 1 d . . . . .
C90 C 0.0187(2) 0.2962(4) 0.2095(3) 0.0602(15) Uani 1 1 d . U . . .
C91 C 0.0052(2) 0.3535(5) 0.2539(3) 0.068(2) Uani 1 1 d . . . . .
C92 C 0.01244(18) 0.4283(5) 0.2203(3) 0.0626(19) Uani 1 1 d . . . . .
C93 C 0.0041(3) 0.5000 0.2501(4) 0.063(3) Uani 1 2 d S T P . .
H93 H -0.0085 0.5000 0.2953 0.075 Uiso 1 2 calc R U P . .
C94 C 0.1264(2) 0.3458(4) -0.1345(3) 0.0541(15) Uani 1 1 d . . . . .
H94A H 0.1107 0.3844 -0.1767 0.065 Uiso 1 1 calc R U . . .
H94B H 0.1197 0.2923 -0.1575 0.065 Uiso 1 1 calc R U . . .
C95 C 0.18537(19) 0.3597(4) -0.1050(3) 0.0505(13) Uani 1 1 d . . . . .
H95A H 0.2014 0.3191 -0.0662 0.076 Uiso 1 1 calc R U . . .
H95B H 0.1922 0.4119 -0.0802 0.076 Uiso 1 1 calc R U . . .
H95C H 0.2002 0.3571 -0.1498 0.076 Uiso 1 1 calc R U . . .
C96 C 0.0944(3) 0.2101(5) -0.0288(3) 0.083(3) Uani 1 1 d . . . . .
H96A H 0.0942 0.1958 -0.0833 0.099 Uiso 1 1 calc R U . . .
H96B H 0.0643 0.1837 -0.0174 0.099 Uiso 1 1 calc R U . . .
C97 C 0.1441(3) 0.1802(4) 0.0283(4) 0.082(2) Uani 1 1 d . . . . .
H97A H 0.1445 0.1940 0.0825 0.123 Uiso 1 1 calc R U . . .
H97B H 0.1740 0.2044 0.0160 0.123 Uiso 1 1 calc R U . . .
H97C H 0.1459 0.1227 0.0236 0.123 Uiso 1 1 calc R U . . .
C98 C 0.0205(3) 0.2085(5) 0.2200(4) 0.0774(19) Uani 1 1 d . U . . .
H98A H 0.0062 0.1834 0.1676 0.093 Uiso 1 1 calc R U . . .
H98B H -0.0022 0.1936 0.2533 0.093 Uiso 1 1 calc R U . . .
C99 C 0.0755(3) 0.1759(5) 0.2581(4) 0.090(2) Uani 1 1 d . U . . .
H99A H 0.0904 0.2012 0.3095 0.135 Uiso 1 1 calc R U . . .
H99B H 0.0976 0.1868 0.2236 0.135 Uiso 1 1 calc R U . . .
H99C H 0.0735 0.1188 0.2655 0.135 Uiso 1 1 calc R U . . .
C100 C -0.0114(2) 0.3418(5) 0.3285(3) 0.079(2) Uani 1 1 d . . . . .
H10A H -0.0320 0.2926 0.3236 0.095 Uiso 1 1 calc R U . . .
H10B H -0.0340 0.3862 0.3343 0.095 Uiso 1 1 calc R U . . .
C101 C 0.0351(3) 0.3369(5) 0.4020(3) 0.081(2) Uani 1 1 d . U . . .
H10C H 0.0548 0.3863 0.4083 0.122 Uiso 1 1 calc R U . . .
H10D H 0.0576 0.2929 0.3965 0.122 Uiso 1 1 calc R U . . .
H10E H 0.0227 0.3282 0.4486 0.122 Uiso 1 1 calc R U . . .
C103 C 0.4004(3) 0.0000 0.4449(4) 0.058(2) Uani 1 2 d S T P B 5
H10F H 0.4222 0.0000 0.4978 0.069 Uiso 1 2 calc R U P B 5
C102 C 0.3846(2) 0.0715(4) 0.4063(3) 0.0573(15) Uani 1 1 d . . . B 5
H10G H 0.3937 0.1202 0.4333 0.069 Uiso 1 1 calc R U . B 5
C105 C 0.3560(3) 0.0699(4) 0.3299(4) 0.0709(19) Uani 1 1 d . . . B 5
H10H H 0.3449 0.1182 0.3030 0.085 Uiso 1 1 calc R U . B 5
C104 C 0.3427(4) 0.0000 0.2904(5) 0.065(2) Uani 1 2 d S T P B 5
H10I H 0.3243 0.0000 0.2357 0.078 Uiso 1 2 calc R U P B 5
C106 C 0.0035(7) 0.0000 0.0786(9) 0.101(4) Uani 1 2 d S T P C 5
H10J H 0.0065 0.0000 0.1335 0.121 Uiso 1 2 calc R U P C 5
C107 C 0.0429(6) 0.0000 -0.0256(11) 0.107(5) Uani 1 2 d S T P C 5
H10K H 0.0733 0.0000 -0.0431 0.128 Uiso 1 2 calc R U P C 5
C108 C 0.0477(7) 0.0000 0.0522(11) 0.134(5) Uani 1 2 d S T P C 5
H10L H 0.0813 0.0000 0.0893 0.161 Uiso 1 2 calc R U P C 5
S1 S 0.20690(12) 0.08945(17) 0.24339(18) 0.1198(9) Uani 1 1 d . . . D 5
C109 C 0.2067(5) 0.0000 0.2446(6) 0.082(3) Uani 1 2 d S T P D 5
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C81 Sc1 C7 164.2(5) . .
C81 Sc1 C8 151.2(5) . .
C7 Sc1 C8 39.5(4) . .
C81 Sc1 C6 138.3(5) . .
C7 Sc1 C6 37.8(4) . .
C8 Sc1 C6 70.2(6) . .
C81 Sc1 C81 11.2(5) . 6_565
C7 Sc1 C81 154.2(5) . 6_565
C8 Sc1 C81 149.3(5) . 6_565
C6 Sc1 C81 139.0(5) . 6_565
C81 Sc1 C9 128.8(4) . .
C7 Sc1 C9 66.8(5) . .
C8 Sc1 C9 36.8(4) . .
C6 Sc1 C9 78.9(5) . .
C81 Sc1 C9 136.6(4) 6_565 .
C81 Sc1 Sc1 61.7(3) . 6_565
C7 Sc1 Sc1 104.9(5) . 6_565
C8 Sc1 Sc1 114.5(5) . 6_565
C6 Sc1 Sc1 117.2(5) . 6_565
C81 Sc1 Sc1 50.5(3) 6_565 6_565
C9 Sc1 Sc1 143.6(4) . 6_565
C81 Sc1 C23 130.4(5) . .
C7 Sc1 C23 35.9(4) . .
C8 Sc1 C23 58.6(5) . .
C6 Sc1 C23 62.6(6) . .
C81 Sc1 C23 119.4(5) 6_565 .
C9 Sc1 C23 94.6(5) . .
Sc1 Sc1 C23 69.1(4) 6_565 .
C81 Sc1 C1 118.8(5) . .
C7 Sc1 C1 74.9(6) . .
C8 Sc1 C1 63.9(6) . .
C6 Sc1 C1 64.1(6) . .
C81 Sc1 C1 129.9(5) 6_565 .
C9 Sc1 C1 34.2(4) . .
Sc1 Sc1 C1 177.7(4) 6_565 .
C23 Sc1 C1 110.6(5) . .
C81 Sc1 C5 122.1(5) . .
C7 Sc1 C5 64.2(6) . .
C8 Sc1 C5 77.5(6) . .
C6 Sc1 C5 35.6(5) . .
C81 Sc1 C5 130.6(5) 6_565 .
C9 Sc1 C5 63.2(5) . .
Sc1 Sc1 C5 147.6(5) 6_565 .
C23 Sc1 C5 96.4(5) . .
C1 Sc1 C5 34.4(4) . .
C81 Sc1 C25 121.4(4) . .
C7 Sc1 C25 61.3(5) . .
C8 Sc1 C25 35.0(5) . .
C6 Sc1 C25 98.7(6) . .
C81 Sc1 C25 115.7(4) 6_565 .
C9 Sc1 C25 60.8(5) . .
Sc1 Sc1 C25 83.7(4) 6_565 .
C23 Sc1 C25 55.4(4) . .
C1 Sc1 C25 94.2(6) . .
C5 Sc1 C25 112.5(5) . .
C81 Sc1 Sc2 49.9(2) . 6_565
C7 Sc1 Sc2 124.0(4) . 6_565
C8 Sc1 Sc2 156.7(5) . 6_565
C6 Sc1 Sc2 88.6(5) . 6_565
C81 Sc1 Sc2 53.8(2) 6_565 6_565
C9 Sc1 Sc2 131.6(4) . 6_565
Sc1 Sc1 Sc2 83.34(10) 6_565 6_565
C23 Sc1 Sc2 120.5(3) . 6_565
C1 Sc1 Sc2 98.7(4) . 6_565
C5 Sc1 Sc2 79.6(4) . 6_565
C25 Sc1 Sc2 167.0(4) . 6_565
Sc2 Sc2 C81 72.3(3) 6_565 6_565
Sc2 Sc2 C60 138.3(5) 6_565 .
C81 Sc2 C60 143.5(7) 6_565 .
Sc2 Sc2 C59 108.6(5) 6_565 .
C81 Sc2 C59 171.8(5) 6_565 .
C60 Sc2 C59 40.0(6) . .
Sc2 Sc2 C82 78.2(3) 6_565 .
C81 Sc2 C82 30.0(3) 6_565 .
C60 Sc2 C82 143.2(6) . .
C59 Sc2 C82 141.8(5) . .
Sc2 Sc2 C81 60.3(3) 6_565 .
C81 Sc2 C81 12.0(5) 6_565 .
C60 Sc2 C81 153.6(6) . .
C59 Sc2 C81 166.4(6) . .
C82 Sc2 C81 33.5(3) . .
Sc2 Sc2 C38 73.7(4) 6_565 .
C81 Sc2 C38 145.9(5) 6_565 .
C60 Sc2 C38 67.5(7) . .
C59 Sc2 C38 36.5(5) . .
C82 Sc2 C38 140.6(5) . .
C81 Sc2 C38 133.9(5) . .
Sc2 Sc2 C58 113.2(4) 6_565 .
C81 Sc2 C58 134.1(4) 6_565 .
C60 Sc2 C58 62.0(6) . .
C59 Sc2 C58 37.8(4) . .
C82 Sc2 C58 104.3(4) . .
C81 Sc2 C58 136.1(4) . .
C38 Sc2 C58 63.9(5) . .
Sc2 Sc2 C41 120.0(4) 6_565 .
C81 Sc2 C41 119.8(4) 6_565 .
C60 Sc2 C41 36.0(5) . .
C59 Sc2 C41 67.2(6) . .
C82 Sc2 C41 142.9(5) . .
C81 Sc2 C41 124.2(4) . .
C38 Sc2 C41 76.1(5) . .
C58 Sc2 C41 97.4(5) . .
Sc2 Sc2 C61 168.3(3) 6_565 .
C81 Sc2 C61 117.9(4) 6_565 .
C60 Sc2 C61 35.6(5) . .
C59 Sc2 C61 60.5(5) . .
C82 Sc2 C61 107.7(4) . .
C81 Sc2 C61 129.8(4) . .
C38 Sc2 C61 96.2(5) . .
C58 Sc2 C61 56.0(5) . .
C41 Sc2 C61 61.4(5) . .
Sc2 Sc2 C82 57.7(3) 6_565 6_565
C81 Sc2 C82 31.0(3) 6_565 6_565
C60 Sc2 C82 163.4(6) . 6_565
C59 Sc2 C82 142.4(5) . 6_565
C82 Sc2 C82 20.5(6) . 6_565
C81 Sc2 C82 26.1(3) . 6_565
C38 Sc2 C82 124.6(5) . 6_565
C58 Sc2 C82 110.8(4) . 6_565
C41 Sc2 C82 150.2(4) . 6_565
C61 Sc2 C82 127.8(4) . 6_565
Sc2 Sc2 C75 139.7(5) 6_565 .
C81 Sc2 C75 113.6(6) 6_565 .
C60 Sc2 C75 59.6(7) . .
C59 Sc2 C75 60.2(6) . .
C82 Sc2 C75 89.9(6) . .
C81 Sc2 C75 122.2(5) . .
C38 Sc2 C75 94.0(6) . .
C58 Sc2 C75 33.0(5) . .
C41 Sc2 C75 92.5(6) . .
C61 Sc2 C75 33.1(4) . .
C82 Sc2 C75 105.7(5) 6_565 .
Sc3 Sc3 C82 90.2(4) 6_565 .
Sc3 Sc3 C69 118.6(6) 6_565 .
C82 Sc3 C69 138.0(6) . .
Sc3 Sc3 C81 84.9(3) 6_565 6_565
C82 Sc3 C81 30.7(4) . 6_565
C69 Sc3 C81 156.4(7) . 6_565
Sc3 Sc3 C50 82.0(7) 6_565 .
C82 Sc3 C50 161.3(5) . .
C69 Sc3 C50 39.4(5) . .
C81 Sc3 C50 161.4(6) 6_565 .
Sc3 Sc3 C82 66.2(3) 6_565 6_565
C82 Sc3 C82 24.0(7) . 6_565
C69 Sc3 C82 150.9(5) . 6_565
C81 Sc3 C82 34.6(4) 6_565 6_565
C50 Sc3 C82 144.1(7) . 6_565
Sc3 Sc3 C81 71.9(3) 6_565 .
C82 Sc3 C81 34.9(4) . .
C69 Sc3 C81 169.4(7) . .
C81 Sc3 C81 13.0(6) 6_565 .
C50 Sc3 C81 150.8(7) . .
C82 Sc3 C81 28.8(3) 6_565 .
Sc3 Sc3 C70 112.9(3) 6_565 .
C82 Sc3 C70 104.6(4) . .
C69 Sc3 C70 38.1(4) . .
C81 Sc3 C70 134.2(4) 6_565 .
C50 Sc3 C70 63.7(5) . .
C82 Sc3 C70 112.9(4) 6_565 .
C81 Sc3 C70 138.9(4) . .
Sc3 Sc3 C51 59.1(3) 6_565 .
C82 Sc3 C51 125.2(5) . .
C69 Sc3 C51 61.4(7) . .
C81 Sc3 C51 140.3(5) 6_565 .
C50 Sc3 C51 36.7(5) . .
C82 Sc3 C51 108.6(5) 6_565 .
C81 Sc3 C51 128.2(4) . .
C70 Sc3 C51 59.4(4) . .
Sc3 Sc3 C68 147.0(5) 6_565 .
C82 Sc3 C68 122.8(6) . .
C69 Sc3 C68 36.2(6) . .
C81 Sc3 C68 122.9(6) 6_565 .
C50 Sc3 C68 66.5(8) . .
C82 Sc3 C68 146.7(6) 6_565 .
C81 Sc3 C68 135.0(6) . .
C70 Sc3 C68 62.3(6) . .
C51 Sc3 C68 96.7(6) . .
Sc3 Sc3 C52 79.67(7) 6_565 .
C82 Sc3 C52 101.4(4) . .
C69 Sc3 C52 59.4(5) . .
C81 Sc3 C52 129.6(3) 6_565 .
C50 Sc3 C52 60.6(4) . .
C82 Sc3 C52 96.2(3) 6_565 .
C81 Sc3 C52 124.6(3) . .
C70 Sc3 C52 33.6(3) . .
C51 Sc3 C52 35.1(3) . .
C68 Sc3 C52 92.4(5) . .
Sc3 Sc3 C49 74.6(5) 6_565 .
C82 Sc3 C49 156.8(5) . .
C69 Sc3 C49 65.2(6) . .
C81 Sc3 C49 128.1(4) 6_565 .
C50 Sc3 C49 34.9(3) . .
C82 Sc3 C49 137.1(6) 6_565 .
C81 Sc3 C49 122.0(4) . .
C70 Sc3 C49 97.6(4) . .
C51 Sc3 C49 61.5(5) . .
C68 Sc3 C49 73.9(7) . .
C52 Sc3 C49 93.2(4) . .
Sc4 Sc4 C81 83.0(6) 6_565 .
Sc4 Sc4 C81 69.9(5) 6_565 6_565
C81 Sc4 C81 13.1(6) . 6_565
Sc4 Sc4 Sc2 96.7(3) 6_565 6_565
C81 Sc4 Sc2 38.6(4) . 6_565
C81 Sc4 Sc2 44.5(4) 6_565 6_565
Sc4 Sc4 Sc3 88.8(3) 6_565 6_565
C81 Sc4 Sc3 38.9(4) . 6_565
C81 Sc4 Sc3 42.2(4) 6_565 6_565
Sc2 Sc4 Sc3 75.0(3) 6_565 6_565
Sc4 Sc4 Sc3 74.0(3) 6_565 .
C81 Sc4 Sc3 38.8(4) . .
C81 Sc4 Sc3 36.8(3) 6_565 .
Sc2 Sc4 Sc3 77.3(3) 6_565 .
Sc3 Sc4 Sc3 14.85(12) 6_565 .
Sc4 Sc4 Sc2 66.8(3) 6_565 .
C81 Sc4 Sc2 38.3(4) . .
C81 Sc4 Sc2 33.7(3) 6_565 .
Sc2 Sc4 Sc2 29.92(17) 6_565 .
Sc3 Sc4 Sc2 75.5(3) 6_565 .
Sc3 Sc4 Sc2 70.0(3) . .
C81 C81 C82 100.2(9) 6_565 6_565
C81 C81 C82 57.2(7) 6_565 .
C82 C81 C82 43.0(13) 6_565 .
C81 C81 Sc1 118.3(3) 6_565 .
C82 C81 Sc1 140.8(11) 6_565 .
C82 C81 Sc1 172.0(8) . .
C81 C81 Sc4 97.0(6) 6_565 .
C82 C81 Sc4 161.5(12) 6_565 .
C82 C81 Sc4 153.5(11) . .
C81 C81 Sc2 107.7(3) 6_565 6_565
C82 C81 Sc2 78.2(7) 6_565 6_565
C82 C81 Sc2 92.1(7) . 6_565
Sc1 C81 Sc2 83.0(3) . 6_565
Sc4 C81 Sc2 102.9(7) . 6_565
C81 C81 Sc3 95.1(3) 6_565 6_565
C82 C81 Sc3 69.0(6) 6_565 6_565
C82 C81 Sc3 75.8(5) . 6_565
Sc1 C81 Sc3 111.9(4) . 6_565
Sc4 C81 Sc3 102.9(6) . 6_565
Sc2 C81 Sc3 142.9(5) 6_565 6_565
C81 C81 Sc4 69.9(5) 6_565 6_565
C82 C81 Sc4 168.2(11) 6_565 6_565
C82 C81 Sc4 126.7(10) . 6_565
Sc4 C81 Sc4 27.1(10) . 6_565
Sc2 C81 Sc4 110.5(6) 6_565 6_565
Sc3 C81 Sc4 104.6(6) 6_565 6_565
C81 C81 Sc3 71.9(3) 6_565 .
C82 C81 Sc3 74.2(6) 6_565 .
C82 C81 Sc3 63.4(5) . .
Sc1 C81 Sc3 122.9(4) . .
Sc4 C81 Sc3 105.2(6) . .
Sc2 C81 Sc3 151.8(5) 6_565 .
Sc3 C81 Sc3 23.17(16) 6_565 .
Sc4 C81 Sc3 96.0(6) 6_565 .
C81 C81 Sc1 50.5(3) 6_565 6_565
C82 C81 Sc1 150.0(10) 6_565 6_565
C82 C81 Sc1 107.4(9) . 6_565
Sc1 C81 Sc1 67.7(3) . 6_565
Sc2 C81 Sc1 102.3(3) 6_565 6_565
Sc3 C81 Sc1 114.8(4) 6_565 6_565
Sc3 C81 Sc1 98.6(4) . 6_565
C81 C81 Sc2 60.3(3) 6_565 .
C82 C81 Sc2 87.2(8) 6_565 .
C82 C81 Sc2 67.3(6) . .
Sc1 C81 Sc2 104.8(3) . .
Sc4 C81 Sc2 107.3(6) . .
Sc2 C81 Sc2 47.5(2) 6_565 .
Sc3 C81 Sc2 142.7(5) 6_565 .
Sc4 C81 Sc2 93.1(6) 6_565 .
Sc3 C81 Sc2 124.3(5) . .
Sc1 C81 Sc2 72.7(3) 6_565 .
C82 C82 C81 79.8(9) 6_565 6_565
C82 C82 C81 57.2(7) 6_565 .
C81 C82 C81 22.6(10) 6_565 .
C82 C82 Sc3 89.8(4) 6_565 .
C81 C82 Sc3 80.3(7) 6_565 .
C81 C82 Sc3 81.6(6) . .
C82 C82 Sc2 101.8(3) 6_565 .
C81 C82 Sc2 71.8(6) 6_565 .
C81 C82 Sc2 79.2(6) . .
Sc3 C82 Sc2 147.1(6) . .
C82 C82 Sc3 66.2(3) 6_565 6_565
C81 C82 Sc3 77.0(7) 6_565 6_565
C81 C82 Sc3 69.5(6) . 6_565
Sc3 C82 Sc3 23.58(18) . 6_565
Sc2 C82 Sc3 148.2(5) . 6_565
C82 C82 Sc2 57.7(3) 6_565 6_565
C81 C82 Sc2 66.7(7) 6_565 6_565
C81 C82 Sc2 56.9(5) . 6_565
Sc3 C82 Sc2 136.3(5) . 6_565
Sc2 C82 Sc2 44.1(2) . 6_565
Sc3 C82 Sc2 116.6(5) 6_565 6_565
C9 C1 C2 126.2(16) . .
C9 C1 C5 123.3(15) . .
C2 C1 C5 103.2(15) . .
C9 C1 Sc1 68.4(10) . .
C2 C1 Sc1 105.0(12) . .
C5 C1 Sc1 74.0(11) . .
C3 C2 C1 114.5(14) . .
C3 C2 C12 118.9(15) . .
C1 C2 C12 120.2(14) . .
C15 C3 C2 125.7(17) . .
C15 C3 C4 119.2(15) . .
C2 C3 C4 103.8(13) . .
C18 C4 C5 126.2(16) . .
C18 C4 C3 120.7(14) . .
C5 C4 C3 107.8(13) . .
C4 C5 C1 110.3(16) . .
C4 C5 C6 119.8(16) . .
C1 C5 C6 117.7(14) . .
C4 C5 Sc1 102.5(10) . .
C1 C5 Sc1 71.6(11) . .
C6 C5 Sc1 63.9(9) . .
C20 C6 C7 121.1(16) . .
C20 C6 C5 113.0(15) . .
C7 C6 C5 117.0(14) . .
C20 C6 Sc1 94.3(9) . .
C7 C6 Sc1 66.4(8) . .
C5 C6 Sc1 80.5(10) . .
C6 C7 C23 116.8(14) . .
C6 C7 C8 124.1(15) . .
C23 C7 C8 103.1(12) . .
C6 C7 Sc1 75.8(9) . .
C23 C7 Sc1 83.6(7) . .
C8 C7 Sc1 71.5(8) . .
C9 C8 C7 117.5(14) . .
C9 C8 C25 117.9(13) . .
C7 C8 C25 111.7(14) . .
C9 C8 Sc1 77.8(9) . .
C7 C8 Sc1 69.0(8) . .
C25 C8 Sc1 87.2(10) . .
C1 C9 C8 119.8(13) . .
C1 C9 C10 112.6(15) . .
C8 C9 C10 117.0(15) . .
C1 C9 Sc1 77.5(11) . .
C8 C9 Sc1 65.4(8) . .
C10 C9 Sc1 96.4(14) . .
C27 C10 C9 126.0(17) . .
C27 C10 C11 105.3(14) . .
C9 C10 C11 123.5(16) . .
C27 C10 Sc1 95.2(14) . .
C9 C10 Sc1 53.6(10) . .
C11 C10 Sc1 104.8(14) . .
C29 C11 C12 120.4(14) . .
C29 C11 C10 110.4(14) . .
C12 C11 C10 121.3(13) . .
C13 C12 C11 114.7(15) . .
C13 C12 C2 116.7(17) . .
C11 C12 C2 115.9(14) . .
C12 C13 C31 125.9(17) . .
C12 C13 C14 121.0(16) . .
C31 C13 C14 104.3(14) . .
C15 C14 C33 119.6(16) . .
C15 C14 C13 121.3(17) . .
C33 C14 C13 110.5(15) . .
C3 C15 C14 115.9(16) . .
C3 C15 C16 118.8(15) . .
C14 C15 C16 118.7(16) . .
C17 C16 C35 108.9(15) . .
C17 C16 C15 122.4(16) . .
C35 C16 C15 118.4(15) . .
C18 C17 C37 127.2(16) . .
C18 C17 C16 118.4(15) . .
C37 C17 C16 107.9(13) . .
C17 C18 C4 119.7(18) . .
C17 C18 C19 110.7(17) . .
C4 C18 C19 113.9(19) . .
C39 C19 C18 123.5(14) . .
C39 C19 C20 109.4(13) . .
C18 C19 C20 119.6(16) . .
C6 C20 C21 119.9(12) . .
C6 C20 C19 126.9(15) . .
C21 C20 C19 107.5(12) . .
C6 C20 Sc1 54.9(7) . .
C21 C20 Sc1 89.7(6) . .
C19 C20 Sc1 106.3(7) . .
C21 C22 C43 120.0(12) . .
C21 C22 C23 115.9(10) . .
C43 C22 C23 117.1(13) . .
C7 C23 C22 123.5(11) . .
C7 C23 C24 112.0(13) . .
C22 C23 C24 115.7(13) . .
C7 C23 Sc1 60.5(6) . .
C22 C23 Sc1 95.9(6) . .
C24 C23 Sc1 84.3(7) . .
C25 C24 C45 118.8(14) . .
C25 C24 C23 106.4(15) . .
C45 C24 C23 127.0(16) . .
C25 C24 Sc1 68.2(8) . .
C45 C24 Sc1 108.9(9) . .
C23 C24 Sc1 62.9(6) . .
C26 C25 C24 120.9(15) . .
C26 C25 C8 123.1(15) . .
C24 C25 C8 106.7(13) . .
C26 C25 Sc1 99.3(10) . .
C24 C25 Sc1 80.7(8) . .
C8 C25 Sc1 57.8(9) . .
C47 C26 C25 120.5(16) . .
C47 C26 C27 113.2(14) . .
C25 C26 C27 119.6(15) . .
C10 C27 C26 116.0(14) . .
C10 C27 C28 111.2(15) . .
C26 C27 C28 122.4(16) . .
C49 C28 C29 122.9(17) . .
C49 C28 C27 122.0(16) . .
C29 C28 C27 105.1(14) . .
C11 C29 C30 124.4(16) . .
C11 C29 C28 107.9(14) . .
C30 C29 C28 120.4(17) . .
C31 C30 C29 114.9(15) . .
C31 C30 C51 120.0(14) . .
C29 C30 C51 115.4(15) . .
C30 C31 C13 119.6(17) . .
C30 C31 C32 122.4(17) . .
C13 C31 C32 109.6(13) . .
C33 C32 C53 124.9(16) . .
C33 C32 C31 108.2(13) . .
C53 C32 C31 116.4(16) . .
C32 C33 C14 107.4(13) . .
C32 C33 C34 118.8(16) . .
C14 C33 C34 123.5(16) . .
C35 C34 C55 122.5(15) . .
C35 C34 C33 115.1(16) . .
C55 C34 C33 117.1(15) . .
C34 C35 C16 124.1(14) . .
C34 C35 C36 119.0(14) . .
C16 C35 C36 106.7(12) . .
C57 C36 C37 124.8(14) . .
C57 C36 C35 119.9(14) . .
C37 C36 C35 106.3(11) . .
C17 C37 C36 110.1(11) . .
C17 C37 C38 121.3(12) . .
C36 C37 C38 120.1(13) . .
C17 C37 Sc2 103.4(7) . .
C36 C37 Sc2 84.8(9) . .
C38 C37 Sc2 56.5(5) . .
C39 C38 C59 120.5(15) . .
C39 C38 C37 112.0(15) . .
C59 C38 C37 117.9(13) . .
C39 C38 Sc2 83.4(6) . .
C59 C38 Sc2 65.3(7) . .
C37 C38 Sc2 91.7(6) . .
C38 C39 C19 125.3(15) . .
C38 C39 C40 119.7(17) . .
C19 C39 C40 106.7(12) . .
C38 C39 Sc2 63.8(6) . .
C19 C39 Sc2 105.3(7) . .
C40 C39 Sc2 75.7(7) . .
C41 C40 C21 121.5(11) . .
C41 C40 C39 123.2(14) . .
C21 C40 C39 107.2(10) . .
C41 C40 Sc2 67.5(7) . .
C21 C40 Sc2 107.5(6) . .
C39 C40 Sc2 71.5(6) . .
C42 C41 C40 118.5(14) . .
C42 C41 C60 118.9(16) . .
C40 C41 C60 113.5(16) . .
C42 C41 Sc2 101.6(8) . .
C40 C41 Sc2 79.8(7) . .
C60 C41 Sc2 58.5(17) . .
C41 C42 C63 119.4(16) . .
C41 C42 C43 120.3(17) . .
C63 C42 C43 111.4(13) . .
C22 C43 C44 126.3(16) . .
C22 C43 C42 120.1(17) . .
C44 C43 C42 103.4(12) . .
C64 C44 C43 111.7(14) . .
C64 C44 C45 120.9(17) . .
C43 C44 C45 117.7(16) . .
C46 C45 C24 121.3(16) . .
C46 C45 C44 116.5(16) . .
C24 C45 C44 115.6(16) . .
C45 C46 C66 124.5(15) . .
C45 C46 C47 118.7(15) . .
C66 C46 C47 106.8(14) . .
C26 C47 C48 126.5(15) . .
C26 C47 C46 119.5(14) . .
C48 C47 C46 105.0(13) . .
C67 C48 C47 111.4(13) . .
C67 C48 C49 120.9(15) . .
C47 C48 C49 119.4(14) . .
C67 C48 Sc3 74.0(8) . .
C47 C48 Sc3 107.8(9) . .
C49 C48 Sc3 63.7(6) . .
C28 C49 C50 118.9(18) . .
C28 C49 C48 116.3(14) . .
C50 C49 C48 117.5(18) . .
C28 C49 Sc3 97.9(9) . .
C50 C49 Sc3 62.1(6) . .
C48 C49 Sc3 83.8(8) . .
C49 C50 C69 119.5(17) . .
C49 C50 C51 119.7(19) . .
C69 C50 C51 105.8(13) . .
C49 C50 Sc3 83.0(6) . .
C69 C50 Sc3 66.8(8) . .
C51 C50 Sc3 80.5(6) . .
C30 C51 C52 119.3(12) . .
C30 C51 C50 122.1(16) . .
C52 C51 C50 106.0(11) . .
C30 C51 Sc3 96.7(7) . .
C52 C51 Sc3 73.2(6) . .
C50 C51 Sc3 62.7(6) . .
C54 C53 C32 114.7(14) . .
C54 C53 C52 114.5(11) . .
C32 C53 C52 124.3(12) . .
C55 C54 C53 121.4(15) . .
C55 C54 C72 107.7(14) . .
C53 C54 C72 121.0(11) . .
C54 C55 C34 122.4(16) . .
C54 C55 C56 110.9(16) . .
C34 C55 C56 116.1(13) . .
C57 C56 C55 123.7(15) . .
C57 C56 C73 122.4(15) . .
C55 C56 C73 104.0(13) . .
C36 C57 C56 118.5(16) . .
C36 C57 C58 113.3(14) . .
C56 C57 C58 120.6(15) . .
C36 C57 Sc2 81.9(13) . .
C56 C57 Sc2 106.3(11) . .
C58 C57 Sc2 54.4(8) . .
C75 C58 C57 114.2(15) . .
C75 C58 C59 112.1(15) . .
C57 C58 C59 125.2(16) . .
C75 C58 Sc2 81.9(15) . .
C57 C58 Sc2 95.4(10) . .
C59 C58 Sc2 63.9(7) . .
C38 C59 C60 118.5(16) . .
C38 C59 C58 118.1(15) . .
C60 C59 C58 103.9(15) . .
C38 C59 Sc2 78.2(8) . .
C60 C59 Sc2 68.3(17) . .
C58 C59 Sc2 78.3(7) . .
C61 C60 C41 121.0(18) . .
C61 C60 C59 108.0(15) . .
C41 C60 C59 124.1(19) . .
C61 C60 Sc2 86.3(18) . .
C41 C60 Sc2 85.5(18) . .
C59 C60 Sc2 71.7(16) . .
C62 C61 C75 118.5(14) . .
C62 C61 C60 118.8(15) . .
C75 C61 C60 109.6(15) . .
C62 C61 Sc2 98.1(13) . .
C75 C61 Sc2 76.7(14) . .
C60 C61 Sc2 58.1(17) . .
C63 C62 C77 117.4(15) . .
C63 C62 C61 119.9(15) . .
C77 C62 C61 118.6(14) . .
C62 C63 C42 121.4(17) . .
C62 C63 C64 122.2(16) . .
C42 C63 C64 105.9(14) . .
C65 C64 C44 120.8(18) . .
C65 C64 C63 119.6(17) . .
C44 C64 C63 107.5(15) . .
C78 C65 C64 116.9(16) . .
C78 C65 C66 116.4(16) . .
C64 C65 C66 118.8(17) . .
C67 C66 C46 110.9(17) . .
C67 C66 C65 121.2(18) . .
C46 C66 C65 118.0(16) . .
C66 C67 C68 123.6(18) . .
C66 C67 C48 105.9(15) . .
C68 C67 C48 122.5(19) . .
C66 C67 Sc3 107.7(14) . .
C68 C67 Sc3 63.9(18) . .
C48 C67 Sc3 75.5(9) . .
C79 C68 C67 114.8(18) . .
C79 C68 C69 118(2) . .
C67 C68 C69 116(2) . .
C79 C68 Sc3 93.7(19) . .
C67 C68 Sc3 84.6(18) . .
C69 C68 Sc3 58.8(14) . .
C50 C69 C68 123.5(16) . .
C50 C69 C70 110.3(14) . .
C68 C69 C70 116.0(18) . .
C50 C69 Sc3 73.8(7) . .
C68 C69 Sc3 85.0(18) . .
C70 C69 Sc3 78.8(7) . .
C52 C70 C71 118.0(12) . .
C52 C70 C69 106.9(13) . .
C71 C70 C69 126.4(15) . .
C52 C70 Sc3 79.0(6) . .
C71 C70 Sc3 97.3(9) . .
C69 C70 Sc3 63.2(7) . .
C72 C71 C70 120.5(17) . .
C72 C71 C80 117.6(15) . .
C70 C71 C80 115.6(17) . .
C72 C71 Sc3 105.1(12) . .
C70 C71 Sc3 53.2(7) . .
C80 C71 Sc3 87.4(11) . .
C71 C72 C73 122.8(15) . .
C71 C72 C54 120.5(15) . .
C73 C72 C54 106.2(12) . .
C74 C73 C72 118.7(15) . .
C74 C73 C56 120.1(15) . .
C72 C73 C56 111.1(14) . .
C76 C74 C73 121.3(15) . .
C76 C74 C75 115.3(15) . .
C73 C74 C75 115.5(16) . .
C58 C75 C61 105.5(14) . .
C58 C75 C74 127.1(17) . .
C61 C75 C74 122.7(17) . .
C58 C75 Sc2 65.0(12) . .
C61 C75 Sc2 70.2(12) . .
C74 C75 Sc2 110.0(17) . .
C74 C76 C77 123.6(17) . .
C74 C76 C80 120.5(16) . .
C77 C76 C80 104.1(17) . .
C76 C77 C62 120.2(15) . .
C76 C77 C78 110.6(15) . .
C62 C77 C78 117.8(14) . .
C65 C78 C77 125.4(16) . .
C65 C78 C79 121.7(16) . .
C77 C78 C79 107.9(14) . .
C68 C79 C80 124.7(18) . .
C68 C79 C78 122.1(15) . .
C80 C79 C78 104.4(15) . .
C79 C80 C71 118.8(19) . .
C79 C80 C76 112.8(17) . .
C71 C80 C76 118.7(14) . .
C20 C21 C22 122.2(8) . .
C20 C21 C40 109.2(9) . .
C22 C21 C40 119.6(7) . .
C70 C52 C53 125.0(9) . .
C70 C52 C51 111.0(10) . .
C53 C52 C51 117.0(8) . .
C70 C52 Sc3 87.9(6) . 6_565
C53 C52 Sc3 94.5(5) . 6_565
C51 C52 Sc3 59.3(6) . 6_565
C70 C52 Sc3 67.4(5) . .
C53 C52 Sc3 103.8(5) . .
C51 C52 Sc3 71.7(6) . .
Sc3 C52 Sc3 20.65(14) 6_565 .
N1 Ni1 N1 90.0(3) 6_565 .
N1 Ni1 N2 89.8(2) 6_565 6_565
N1 Ni1 N2 177.80(17) . 6_565
N1 Ni1 N2 177.80(17) 6_565 .
N1 Ni1 N2 89.8(2) . .
N2 Ni1 N2 90.2(3) 6_565 .
C87 N1 C84 104.5(5) . .
C87 N1 Ni1 128.0(3) . .
C84 N1 Ni1 127.5(5) . .
C89 N2 C92 105.0(5) . .
C89 N2 Ni1 127.5(3) . .
C92 N2 Ni1 127.5(6) . .
C84 C83 C84 124.8(6) . 6_565
C84 C83 H83 117.6 . .
C84 C83 H83 117.6 6_565 .
C83 C84 N1 125.1(6) . .
C83 C84 C85 124.1(4) . .
N1 C84 C85 110.8(5) . .
C86 C85 C84 107.1(4) . .
C86 C85 C94 129.2(6) . .
C84 C85 C94 123.7(5) . .
C85 C86 C87 106.9(6) . .
C85 C86 C96 128.4(5) . .
C87 C86 C96 124.7(5) . .
C88 C87 N1 124.7(6) . .
C88 C87 C86 124.5(7) . .
N1 C87 C86 110.7(5) . .
C89 C88 C87 124.4(7) . .
C89 C88 H88 117.8 . .
C87 C88 H88 117.8 . .
C88 C89 N2 125.5(6) . .
C88 C89 C90 123.3(7) . .
N2 C89 C90 111.2(5) . .
C91 C90 C89 105.6(6) . .
C91 C90 C98 130.1(5) . .
C89 C90 C98 124.4(6) . .
C90 C91 C92 107.7(4) . .
C90 C91 C100 126.6(7) . .
C92 C91 C100 125.6(6) . .
C93 C92 N2 124.7(7) . .
C93 C92 C91 124.7(4) . .
N2 C92 C91 110.6(6) . .
C92 C93 C92 125.5(7) 6_565 .
C92 C93 H93 117.3 6_565 .
C92 C93 H93 117.3 . .
C85 C94 C95 111.6(4) . .
C85 C94 H94A 109.3 . .
C95 C94 H94A 109.3 . .
C85 C94 H94B 109.3 . .
C95 C94 H94B 109.3 . .
H94A C94 H94B 108.0 . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C86 C96 C97 113.1(5) . .
C86 C96 H96A 109.0 . .
C97 C96 H96A 109.0 . .
C86 C96 H96B 109.0 . .
C97 C96 H96B 109.0 . .
H96A C96 H96B 107.8 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C90 C98 C99 113.9(5) . .
C90 C98 H98A 108.8 . .
C99 C98 H98A 108.8 . .
C90 C98 H98B 108.8 . .
C99 C98 H98B 108.8 . .
H98A C98 H98B 107.7 . .
C98 C99 H99A 109.5 . .
C98 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C98 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C91 C100 C101 112.1(5) . .
C91 C100 H10A 109.2 . .
C101 C100 H10A 109.2 . .
C91 C100 H10B 109.2 . .
C101 C100 H10B 109.2 . .
H10A C100 H10B 107.9 . .
C100 C101 H10C 109.5 . .
C100 C101 H10D 109.5 . .
H10C C101 H10D 109.5 . .
C100 C101 H10E 109.5 . .
H10C C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
C102 C103 C102 120.5(7) . 6
C102 C103 H10F 119.7 . .
C102 C103 H10F 119.7 6 .
C105 C102 C103 118.6(6) . .
C105 C102 H10G 120.7 . .
C103 C102 H10G 120.7 . .
C102 C105 C104 121.2(6) . .
C102 C105 H10H 119.4 . .
C104 C105 H10H 119.4 . .
C105 C104 C105 119.8(8) 6 .
C105 C104 H10I 120.1 6 .
C105 C104 H10I 120.1 . .
C107 C106 C108 118.8(14) 5 .
C107 C106 H10J 120.6 5 .
C108 C106 H10J 120.6 . .
C106 C107 C108 121.3(13) 5 .
C106 C107 H10K 119.3 5 .
C108 C107 H10K 119.3 . .
C107 C108 C106 119.9(16) . .
C107 C108 H10L 120.1 . .
C106 C108 H10L 120.1 . .
S1 C109 S1 178.2(8) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 Sc2 3.407(3) .
Sc1 Sc3 3.712(3) .
Sc2 Sc3 3.989(3) .
Sc1 C81 2.003(10) .
Sc1 C7 2.129(12) .
Sc1 C8 2.163(18) .
Sc1 C6 2.253(17) .
Sc1 C81 2.284(10) 6_565
Sc1 C9 2.325(12) .
Sc1 C23 2.430(11) .
Sc1 C1 2.44(2) .
Sc1 C5 2.474(19) .
Sc1 C25 2.554(14) .
Sc2 C81 2.089(8) 6_565
Sc2 C60 2.10(4) .
Sc2 C59 2.150(14) .
Sc2 C82 2.152(9) .
Sc2 C81 2.292(9) .
Sc2 C38 2.317(11) .
Sc2 C58 2.344(12) .
Sc2 C41 2.460(13) .
Sc2 C61 2.475(12) .
Sc2 C82 2.492(11) 6_565
Sc2 C75 2.56(3) .
Sc3 C82 2.007(10) .
Sc3 C69 2.095(15) .
Sc3 C81 2.120(8) 6_565
Sc3 C50 2.188(9) .
Sc3 C82 2.194(10) 6_565
Sc3 C81 2.221(8) .
Sc3 C70 2.303(11) .
Sc3 C51 2.428(13) .
Sc3 C68 2.44(4) .
Sc3 C52 2.448(8) .
Sc3 C49 2.457(11) .
Sc4 C81 2.087(17) .
Sc4 C81 2.205(17) 6_565
C81 C82 1.098(13) 6_565
C81 C82 1.286(13) .
C1 C9 1.405(16) .
C1 C2 1.432(17) .
C1 C5 1.454(17) .
C2 C3 1.419(17) .
C2 C12 1.436(17) .
C3 C15 1.371(18) .
C3 C4 1.481(17) .
C4 C18 1.416(18) .
C4 C5 1.434(16) .
C5 C6 1.462(18) .
C6 C20 1.41(2) .
C6 C7 1.426(15) .
C7 C23 1.434(17) .
C7 C8 1.450(15) .
C8 C9 1.425(16) .
C8 C25 1.467(17) .
C9 C10 1.442(16) .
C10 C27 1.413(17) .
C10 C11 1.449(18) .
C11 C29 1.422(17) .
C11 C12 1.432(17) .
C12 C13 1.422(18) .
C13 C31 1.431(16) .
C13 C14 1.459(18) .
C14 C15 1.405(17) .
C14 C33 1.425(18) .
C15 C16 1.453(17) .
C16 C17 1.421(18) .
C16 C35 1.450(17) .
C17 C18 1.412(17) .
C17 C37 1.417(16) .
C18 C19 1.436(19) .
C19 C39 1.433(18) .
C19 C20 1.444(15) .
C20 C21 1.415(14) .
C22 C21 1.418(12) .
C22 C43 1.433(16) .
C22 C23 1.440(14) .
C23 C24 1.476(14) .
C24 C25 1.421(17) .
C24 C45 1.429(18) .
C25 C26 1.403(16) .
C26 C47 1.390(16) .
C26 C27 1.454(17) .
C27 C28 1.466(17) .
C28 C49 1.392(18) .
C28 C29 1.458(18) .
C29 C30 1.457(17) .
C30 C31 1.426(16) .
C30 C51 1.467(16) .
C31 C32 1.452(16) .
C32 C33 1.404(17) .
C32 C53 1.435(16) .
C33 C34 1.445(17) .
C34 C35 1.375(16) .
C34 C55 1.423(18) .
C35 C36 1.474(16) .
C36 C57 1.394(16) .
C36 C37 1.434(15) .
C37 C38 1.467(15) .
C38 C39 1.400(13) .
C38 C59 1.409(18) .
C39 C40 1.466(16) .
C40 C41 1.438(16) .
C40 C21 1.448(14) .
C41 C42 1.426(16) .
C41 C60 1.449(18) .
C42 C63 1.436(17) .
C42 C43 1.461(16) .
C43 C44 1.438(17) .
C44 C64 1.422(18) .
C44 C45 1.450(16) .
C45 C46 1.385(17) .
C46 C66 1.425(18) .
C46 C47 1.483(17) .
C47 C48 1.429(16) .
C48 C67 1.426(17) .
C48 C49 1.470(17) .
C49 C50 1.417(14) .
C50 C69 1.445(19) .
C50 C51 1.472(17) .
C51 C52 1.469(15) .
C53 C54 1.431(14) .
C53 C52 1.458(13) .
C54 C55 1.414(14) .
C54 C72 1.433(18) .
C55 C56 1.434(17) .
C56 C57 1.395(16) .
C56 C73 1.437(17) .
C57 C58 1.450(17) .
C58 C75 1.410(17) .
C58 C59 1.467(16) .
C59 C60 1.456(18) .
C60 C61 1.444(18) .
C61 C62 1.424(17) .
C61 C75 1.435(18) .
C62 C63 1.416(17) .
C62 C77 1.422(16) .
C63 C64 1.453(17) .
C64 C65 1.413(17) .
C65 C78 1.376(17) .
C65 C66 1.448(17) .
C66 C67 1.410(18) .
C67 C68 1.418(18) .
C68 C79 1.414(19) .
C68 C69 1.446(19) .
C69 C70 1.448(16) .
C70 C52 1.378(14) .
C70 C71 1.415(16) .
C71 C72 1.403(16) .
C71 C80 1.455(18) .
C72 C73 1.430(17) .
C73 C74 1.395(17) .
C74 C76 1.391(17) .
C74 C75 1.450(17) .
C76 C77 1.420(17) .
C76 C80 1.46(3) .
C77 C78 1.437(17) .
C78 C79 1.473(17) .
C79 C80 1.416(17) .
C52 Sc3 2.448(8) 6_565
Ni1 N1 1.963(5) 6_565
Ni1 N1 1.963(5) .
Ni1 N2 1.969(5) 6_565
Ni1 N2 1.969(5) .
N1 C87 1.378(9) .
N1 C84 1.381(5) .
N2 C89 1.371(9) .
N2 C92 1.385(6) .
C83 C84 1.362(6) .
C83 C84 1.362(6) 6_565
C83 H83 0.9500 .
C84 C85 1.441(9) .
C85 C86 1.339(8) .
C85 C94 1.512(6) .
C86 C87 1.447(8) .
C86 C96 1.501(10) .
C87 C88 1.373(7) .
C88 C89 1.367(8) .
C88 H88 0.9500 .
C89 C90 1.459(7) .
C90 C91 1.359(9) .
C90 C98 1.498(10) .
C91 C92 1.435(10) .
C91 C100 1.516(6) .
C92 C93 1.368(8) .
C93 C92 1.368(8) 6_565
C93 H93 0.9500 .
C94 C95 1.534(7) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 C97 1.511(11) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 C99 1.537(11) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 C101 1.523(8) .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C103 C102 1.396(7) .
C103 C102 1.396(7) 6
C103 H10F 0.9500 .
C102 C105 1.347(8) .
C102 H10G 0.9500 .
C105 C104 1.370(7) .
C105 H10H 0.9500 .
C104 C105 1.370(7) 6
C104 H10I 0.9500 .
C106 C107 1.33(2) 5
C106 C108 1.389(19) .
C106 H10J 0.9500 .
C107 C106 1.33(2) 5
C107 C108 1.34(2) .
C107 H10K 0.9500 .
C108 H10L 0.9500 .
S1 C109 1.517(3) .
C109 S1 1.517(3) 6
