#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:56:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178761 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/15/4101534.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_4101534
loop_
_publ_author_name
'Wang, Xuelei'
'Zuo, Tianming'
'Olmstead, Marilyn M'
'Duchamp, James C'
'Glass, Thomas E'
'Cromer, Frank'
'Balch, Alan L'
'Dorn, Harry C'
_publ_section_title
;
 Preparation and structure of CeSc2N@C80: an icosahedral carbon cage
 enclosing an acentric CeSc2N unit with buried f electron spin.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8884
_journal_page_last               8889
_journal_paper_doi               10.1021/ja061434i
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C36 H44 N4 Ni, C80 Ce N Sc2, 2(C6 H6)'
_chemical_formula_sum            'C128 H56 Ce N5 Ni Sc2'
_chemical_formula_weight         1952.51
_chemical_name_common            CeSc2N@C80.NiOEP.2benzene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.315(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3588(6)
_cell_length_b                   14.9668(3)
_cell_length_c                   39.4062(9)
_cell_measurement_reflns_used    8667
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.5
_cell_volume                     14891.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            120547
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             7896.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         22723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+8.4354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                13837
_reflns_number_total             22723
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja061434isi20060308_091811.cif
_cod_data_source_block           juf16z
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4101534
loop_
_symmetry_equiv_pos_as_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce1 Ce 0.236967(6) 0.499832(12) 0.177012(4) 0.01979(5) Uani 1 1 d .
Sc1 Sc 0.34915(2) 0.58980(4) 0.138772(14) 0.01685(12) Uani 1 1 d .
Sc2 Sc 0.33638(2) 0.37029(3) 0.139873(14) 0.01702(12) Uani 1 1 d .
N1 N 0.30899(9) 0.48608(15) 0.15106(6) 0.0164(5) Uani 1 1 d .
C1 C 0.31365(13) 0.3337(2) 0.24096(8) 0.0218(7) Uani 1 1 d .
C2 C 0.36676(12) 0.3653(2) 0.24072(7) 0.0207(6) Uani 1 1 d .
C3 C 0.39145(12) 0.3169(2) 0.21485(8) 0.0202(6) Uani 1 1 d .
C4 C 0.35386(12) 0.25535(19) 0.19901(8) 0.0209(7) Uani 1 1 d .
C5 C 0.30538(13) 0.26624(19) 0.21537(8) 0.0210(7) Uani 1 1 d .
C6 C 0.25543(12) 0.25558(19) 0.19706(8) 0.0212(7) Uani 1 1 d .
C7 C 0.21277(12) 0.3106(2) 0.20615(8) 0.0225(7) Uani 1 1 d .
C8 C 0.22010(13) 0.3775(2) 0.23230(8) 0.0241(7) Uani 1 1 d .
C9 C 0.27189(13) 0.3917(2) 0.24892(8) 0.0241(7) Uani 1 1 d .
C10 C 0.28579(14) 0.4811(2) 0.25807(7) 0.0240(7) Uani 1 1 d .
C11 C 0.33871(14) 0.5126(2) 0.25757(7) 0.0237(7) Uani 1 1 d .
C12 C 0.37988(12) 0.4566(2) 0.24778(7) 0.0211(6) Uani 1 1 d .
C13 C 0.42046(12) 0.4959(2) 0.23015(7) 0.0216(6) Uani 1 1 d .
C14 C 0.44530(11) 0.4473(2) 0.20453(8) 0.0192(6) Uani 1 1 d .
C15 C 0.42942(11) 0.3580(2) 0.19579(8) 0.0190(6) Uani 1 1 d .
C16 C 0.42995(11) 0.32994(19) 0.16087(8) 0.0186(6) Uani 1 1 d .
C17 C 0.39632(12) 0.26017(19) 0.14489(8) 0.0200(6) Uani 1 1 d .
C18 C 0.35423(12) 0.22670(19) 0.16436(8) 0.0197(6) Uani 1 1 d .
C19 C 0.30271(12) 0.21351(18) 0.14632(8) 0.0197(6) Uani 1 1 d .
C20 C 0.25485(12) 0.22757(18) 0.16272(8) 0.0210(7) Uani 1 1 d .
C21 C 0.21431(12) 0.2589(2) 0.13755(9) 0.0233(7) Uani 1 1 d .
C22 C 0.17338(12) 0.3170(2) 0.14653(9) 0.0234(7) Uani 1 1 d .
C23 C 0.17134(12) 0.3404(2) 0.18162(9) 0.0245(7) Uani 1 1 d .
C24 C 0.15064(12) 0.4245(2) 0.19297(9) 0.0250(7) Uani 1 1 d .
C25 C 0.18128(13) 0.4485(2) 0.22496(8) 0.0250(7) Uani 1 1 d .
C26 C 0.19644(13) 0.5400(2) 0.23271(8) 0.0264(7) Uani 1 1 d .
C27 C 0.24919(13) 0.5533(2) 0.24896(7) 0.0224(7) Uani 1 1 d .
C28 C 0.28170(13) 0.6293(2) 0.24251(8) 0.0241(7) Uani 1 1 d .
C29 C 0.33584(13) 0.6050(2) 0.24796(8) 0.0241(7) Uani 1 1 d .
C30 C 0.37475(13) 0.6425(2) 0.22819(8) 0.0232(7) Uani 1 1 d .
C31 C 0.41761(12) 0.5879(2) 0.22034(8) 0.0232(7) Uani 1 1 d .
C32 C 0.44088(12) 0.5979(2) 0.18859(8) 0.0226(7) Uani 1 1 d .
C33 C 0.45757(11) 0.5097(2) 0.17898(8) 0.0207(6) Uani 1 1 d .
C34 C 0.45439(11) 0.48545(19) 0.14448(8) 0.0190(6) Uani 1 1 d .
C35 C 0.44094(11) 0.3947(2) 0.13571(8) 0.0189(6) Uani 1 1 d .
C36 C 0.41239(11) 0.3691(2) 0.10411(7) 0.0187(6) Uani 1 1 d .
C37 C 0.38524(12) 0.2848(2) 0.10847(8) 0.0205(6) Uani 1 1 d .
C38 C 0.33137(13) 0.2763(2) 0.09168(8) 0.0217(7) Uani 1 1 d .
C39 C 0.29183(12) 0.23805(19) 0.11088(8) 0.0207(6) Uani 1 1 d .
C40 C 0.23728(12) 0.26662(19) 0.10626(8) 0.0211(7) Uani 1 1 d .
C41 C 0.35800(13) 0.71032(19) 0.20402(8) 0.0210(6) Uani 1 1 d .
C42 C 0.38240(13) 0.7220(2) 0.17281(8) 0.0230(7) Uani 1 1 d .
C43 C 0.42456(12) 0.6659(2) 0.16417(8) 0.0219(7) Uani 1 1 d .
C44 C 0.42726(12) 0.6455(2) 0.12789(8) 0.0225(7) Uani 1 1 d .
C45 C 0.43870(11) 0.5539(2) 0.11977(8) 0.0209(6) Uani 1 1 d .
C46 C 0.40661(12) 0.5293(2) 0.08934(8) 0.0201(6) Uani 1 1 d .
C47 C 0.39244(12) 0.4381(2) 0.08123(8) 0.0209(6) Uani 1 1 d .
C48 C 0.34377(13) 0.4238(2) 0.06178(7) 0.0212(7) Uani 1 1 d .
C49 C 0.31285(12) 0.3457(2) 0.06797(7) 0.0206(6) Uani 1 1 d .
C50 C 0.25815(13) 0.3717(2) 0.06261(8) 0.0235(7) Uani 1 1 d .
C51 C 0.21952(12) 0.3338(2) 0.08218(8) 0.0226(7) Uani 1 1 d .
C52 C 0.17598(12) 0.3890(2) 0.08996(8) 0.0227(7) Uani 1 1 d .
C53 C 0.15394(12) 0.3798(2) 0.12180(9) 0.0237(7) Uani 1 1 d .
C54 C 0.13597(11) 0.4668(2) 0.13222(9) 0.0238(7) Uani 1 1 d .
C55 C 0.13397(11) 0.4918(2) 0.16745(9) 0.0235(7) Uani 1 1 d .
C56 C 0.14648(12) 0.5833(2) 0.17614(8) 0.0238(7) Uani 1 1 d .
C57 C 0.17742(12) 0.6074(2) 0.20808(8) 0.0249(7) Uani 1 1 d .
C58 C 0.21224(13) 0.6798(2) 0.20053(8) 0.0223(7) Uani 1 1 d .
C59 C 0.26416(13) 0.69265(19) 0.21695(8) 0.0215(7) Uani 1 1 d .
C60 C 0.30319(13) 0.73477(19) 0.19875(8) 0.0221(7) Uani 1 1 d .
C61 C 0.29285(12) 0.75961(18) 0.16385(8) 0.0200(6) Uani 1 1 d .
C62 C 0.34123(13) 0.75376(18) 0.14751(8) 0.0222(7) Uani 1 1 d .
C63 C 0.34103(13) 0.72991(19) 0.11197(8) 0.0216(7) Uani 1 1 d .
C64 C 0.38586(13) 0.6778(2) 0.10194(8) 0.0230(7) Uani 1 1 d .
C65 C 0.37330(12) 0.6030(2) 0.07904(8) 0.0212(6) Uani 1 1 d .
C66 C 0.32196(12) 0.5857(2) 0.06158(7) 0.0213(7) Uani 1 1 d .
C67 C 0.30878(13) 0.4962(2) 0.05224(7) 0.0207(6) Uani 1 1 d .
C68 C 0.25554(13) 0.4638(2) 0.05276(7) 0.0219(7) Uani 1 1 d .
C69 C 0.21432(13) 0.5201(2) 0.06255(8) 0.0222(7) Uani 1 1 d .
C70 C 0.17365(12) 0.4813(2) 0.08024(8) 0.0226(7) Uani 1 1 d .
C71 C 0.14924(12) 0.5290(2) 0.10637(8) 0.0232(7) Uani 1 1 d .
C72 C 0.16481(11) 0.6175(2) 0.11486(8) 0.0209(7) Uani 1 1 d .
C73 C 0.16330(11) 0.64279(19) 0.14986(8) 0.0208(6) Uani 1 1 d .
C74 C 0.20255(12) 0.7025(2) 0.16520(8) 0.0217(7) Uani 1 1 d .
C75 C 0.24228(12) 0.74089(18) 0.14628(8) 0.0206(6) Uani 1 1 d .
C76 C 0.24132(12) 0.72047(19) 0.11136(8) 0.0194(6) Uani 1 1 d .
C77 C 0.28961(12) 0.71123(19) 0.09499(8) 0.0205(6) Uani 1 1 d .
C78 C 0.28041(12) 0.6435(2) 0.06914(7) 0.0206(6) Uani 1 1 d .
C79 C 0.22708(12) 0.6112(2) 0.06961(7) 0.0213(7) Uani 1 1 d .
C80 C 0.20275(12) 0.6595(2) 0.09587(8) 0.0211(6) Uani 1 1 d .
Ni1 Ni 0.481658(12) 0.49674(2) 0.041058(8) 0.00755(7) Uani 1 1 d .
N2 N 0.42403(8) 0.50053(14) 0.00456(5) 0.0082(4) Uani 1 1 d .
N3 N 0.48124(8) 0.62806(14) 0.04358(5) 0.0097(4) Uani 1 1 d .
N4 N 0.53627(8) 0.49268(14) 0.07954(5) 0.0095(4) Uani 1 1 d .
N5 N 0.48008(8) 0.36552(14) 0.03993(5) 0.0096(4) Uani 1 1 d .
C81 C 0.39764(10) 0.42927(17) -0.01148(6) 0.0094(5) Uani 1 1 d .
C82 C 0.35460(10) 0.45943(18) -0.03558(7) 0.0115(5) Uani 1 1 d .
C83 C 0.35557(10) 0.54972(17) -0.03462(7) 0.0113(5) Uani 1 1 d .
C84 C 0.39835(10) 0.57480(17) -0.00977(6) 0.0098(5) Uani 1 1 d .
C85 C 0.41070(10) 0.66154(17) -0.00111(7) 0.0101(5) Uani 1 1 d .
H85 H 0.3916 0.7076 -0.0134 0.012 Uiso 1 1 calc R
C86 C 0.44879(10) 0.68622(17) 0.02421(7) 0.0102(5) Uani 1 1 d .
C87 C 0.45847(11) 0.77782(17) 0.03468(7) 0.0119(5) Uani 1 1 d .
C88 C 0.49734(10) 0.77563(17) 0.06067(7) 0.0115(5) Uani 1 1 d .
C89 C 0.51140(10) 0.68265(17) 0.06588(7) 0.0101(5) Uani 1 1 d .
C90 C 0.54872(10) 0.65244(17) 0.09087(7) 0.0117(5) Uani 1 1 d .
H90 H 0.5687 0.6957 0.1042 0.014 Uiso 1 1 calc R
C91 C 0.55900(10) 0.56364(18) 0.09782(7) 0.0109(5) Uani 1 1 d .
C92 C 0.59436(10) 0.53362(18) 0.12655(7) 0.0124(5) Uani 1 1 d .
C93 C 0.59447(10) 0.44317(18) 0.12490(7) 0.0126(5) Uani 1 1 d .
C94 C 0.55900(10) 0.41869(17) 0.09564(7) 0.0111(5) Uani 1 1 d .
C95 C 0.54814(10) 0.33148(17) 0.08588(7) 0.0113(5) Uani 1 1 d .
H95 H 0.5678 0.2855 0.0979 0.014 Uiso 1 1 calc R
C96 C 0.51102(10) 0.30662(17) 0.06004(7) 0.0117(5) Uani 1 1 d .
C97 C 0.49762(11) 0.21463(17) 0.05179(7) 0.0130(5) Uani 1 1 d .
C98 C 0.45793(10) 0.21746(17) 0.02607(7) 0.0121(5) Uani 1 1 d .
C99 C 0.44756(10) 0.31098(17) 0.01901(7) 0.0101(5) Uani 1 1 d .
C100 C 0.40890(10) 0.34104(17) -0.00513(7) 0.0106(5) Uani 1 1 d .
H10 H 0.3887 0.2977 -0.0183 0.013 Uiso 1 1 calc R
C101 C 0.31542(10) 0.39863(18) -0.05456(7) 0.0129(5) Uani 1 1 d .
H10B H 0.3340 0.3450 -0.0620 0.015 Uiso 1 1 calc R
H10C H 0.2993 0.4296 -0.0752 0.015 Uiso 1 1 calc R
C102 C 0.27187(11) 0.3699(2) -0.03266(7) 0.0195(6) Uani 1 1 d .
H10D H 0.2453 0.3347 -0.0465 0.029 Uiso 1 1 calc R
H10E H 0.2550 0.4230 -0.0239 0.029 Uiso 1 1 calc R
H10F H 0.2873 0.3336 -0.0135 0.029 Uiso 1 1 calc R
C103 C 0.31751(10) 0.61458(18) -0.05259(7) 0.0136(6) Uani 1 1 d .
H10G H 0.3003 0.5863 -0.0735 0.016 Uiso 1 1 calc R
H10H H 0.3372 0.6676 -0.0595 0.016 Uiso 1 1 calc R
C104 C 0.27472(11) 0.6446(2) -0.02980(8) 0.0201(6) Uani 1 1 d .
H10I H 0.2492 0.6833 -0.0429 0.030 Uiso 1 1 calc R
H10J H 0.2913 0.6775 -0.0101 0.030 Uiso 1 1 calc R
H10K H 0.2564 0.5920 -0.0219 0.030 Uiso 1 1 calc R
C105 C 0.42752(10) 0.85683(17) 0.02001(7) 0.0141(6) Uani 1 1 d .
H10L H 0.4243 0.8524 -0.0052 0.017 Uiso 1 1 calc R
H10W H 0.4474 0.9122 0.0264 0.017 Uiso 1 1 calc R
C106 C 0.37223(11) 0.86348(19) 0.03217(8) 0.0207(6) Uani 1 1 d .
H10T H 0.3536 0.9149 0.0213 0.031 Uiso 1 1 calc R
H10U H 0.3752 0.8710 0.0570 0.031 Uiso 1 1 calc R
H10V H 0.3524 0.8088 0.0260 0.031 Uiso 1 1 calc R
C107 C 0.52057(11) 0.85120(17) 0.08235(7) 0.0150(6) Uani 1 1 d .
H10M H 0.5133 0.9082 0.0700 0.018 Uiso 1 1 calc R
H10N H 0.5595 0.8436 0.0858 0.018 Uiso 1 1 calc R
C108 C 0.49858(12) 0.85688(19) 0.11715(7) 0.0189(6) Uani 1 1 d .
H10O H 0.5148 0.9075 0.1299 0.028 Uiso 1 1 calc R
H10P H 0.5067 0.8015 0.1298 0.028 Uiso 1 1 calc R
H10Q H 0.4601 0.8652 0.1140 0.028 Uiso 1 1 calc R
C109 C 0.62146(11) 0.59426(18) 0.15287(7) 0.0150(6) Uani 1 1 d .
H10R H 0.6381 0.6442 0.1413 0.018 Uiso 1 1 calc R
H10S H 0.6500 0.5607 0.1662 0.018 Uiso 1 1 calc R
C110 C 0.58369(12) 0.6324(2) 0.17717(7) 0.0197(6) Uani 1 1 d .
H11A H 0.6028 0.6746 0.1928 0.029 Uiso 1 1 calc R
H11B H 0.5695 0.5836 0.1902 0.029 Uiso 1 1 calc R
H11C H 0.5545 0.6634 0.1640 0.029 Uiso 1 1 calc R
C111 C 0.62170(11) 0.37718(19) 0.14917(7) 0.0158(6) Uani 1 1 d .
H11D H 0.6509 0.4076 0.1630 0.019 Uiso 1 1 calc R
H11E H 0.6374 0.3293 0.1360 0.019 Uiso 1 1 calc R
C112 C 0.58413(12) 0.3348(2) 0.17311(7) 0.0191(6) Uani 1 1 d .
H11K H 0.6042 0.2941 0.1890 0.029 Uiso 1 1 calc R
H11L H 0.5563 0.3013 0.1596 0.029 Uiso 1 1 calc R
H11M H 0.5680 0.3818 0.1860 0.029 Uiso 1 1 calc R
C113 C 0.52277(11) 0.13507(18) 0.07000(7) 0.0161(6) Uani 1 1 d .
H11N H 0.5616 0.1443 0.0731 0.019 Uiso 1 1 calc R
H11O H 0.5159 0.0815 0.0555 0.019 Uiso 1 1 calc R
C114 C 0.50265(13) 0.1176(2) 0.10475(8) 0.0250(7) Uani 1 1 d .
H11P H 0.5207 0.0652 0.1152 0.038 Uiso 1 1 calc R
H11Q H 0.4644 0.1066 0.1019 0.038 Uiso 1 1 calc R
H11R H 0.5099 0.1698 0.1195 0.038 Uiso 1 1 calc R
C115 C 0.42819(11) 0.14181(18) 0.00812(8) 0.0166(6) Uani 1 1 d .
H11F H 0.4494 0.0865 0.0116 0.020 Uiso 1 1 calc R
H11G H 0.4241 0.1545 -0.0166 0.020 Uiso 1 1 calc R
C116 C 0.37331(12) 0.1259(2) 0.02029(8) 0.0233(7) Uani 1 1 d .
H11H H 0.3554 0.0779 0.0068 0.035 Uiso 1 1 calc R
H11I H 0.3523 0.1808 0.0175 0.035 Uiso 1 1 calc R
H11J H 0.3771 0.1087 0.0444 0.035 Uiso 1 1 calc R
C117 C 0.34787(15) 0.9902(2) 0.17611(8) 0.0310(8) Uani 1 1 d .
H117 H 0.3618 0.9902 0.1993 0.037 Uiso 1 1 calc R
C118 C 0.38188(13) 0.9947(2) 0.15044(8) 0.0285(7) Uani 1 1 d .
H118 H 0.4191 0.9977 0.1561 0.034 Uiso 1 1 calc R
C119 C 0.36168(12) 0.9949(2) 0.11671(8) 0.0234(6) Uani 1 1 d .
H119 H 0.3848 0.9981 0.0991 0.028 Uiso 1 1 calc R
C120 C 0.30739(13) 0.9903(2) 0.10862(8) 0.0224(6) Uani 1 1 d .
H120 H 0.2934 0.9901 0.0854 0.027 Uiso 1 1 calc R
C121 C 0.27362(13) 0.98602(19) 0.13409(8) 0.0229(7) Uani 1 1 d .
H121 H 0.2364 0.9832 0.1285 0.027 Uiso 1 1 calc R
C122 C 0.29426(15) 0.9858(2) 0.16791(8) 0.0266(7) Uani 1 1 d .
H122 H 0.2711 0.9826 0.1855 0.032 Uiso 1 1 calc R
C123 C 0.44562(14) 0.8585(3) 0.24729(11) 0.0428(10) Uani 1 1 d .
H12A H 0.4080 0.8582 0.2454 0.051 Uiso 1 1 calc R
C124 C 0.47225(14) 0.8589(2) 0.21805(10) 0.0369(9) Uani 1 1 d .
H12B H 0.4529 0.8596 0.1962 0.044 Uiso 1 1 calc R
C125 C 0.52673(14) 0.8584(3) 0.22086(11) 0.0389(9) Uani 1 1 d .
H12C H 0.5452 0.8581 0.2010 0.047 Uiso 1 1 calc R
C126 C 0.44594(14) 1.1230(3) 0.24887(11) 0.0456(11) Uani 1 1 d .
H12F H 0.4084 1.1231 0.2480 0.055 Uiso 1 1 calc R
C127 C 0.47011(13) 1.1227(2) 0.21908(10) 0.0335(8) Uani 1 1 d .
H12D H 0.4493 1.1222 0.1978 0.040 Uiso 1 1 calc R
C128 C 0.52449(14) 1.1232(2) 0.22005(11) 0.0396(9) Uani 1 1 d .
H12E H 0.5414 1.1236 0.1995 0.048 Uiso 1 1 calc R
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
N1 Ce1 C26 146.81(10) . .
N1 Ce1 C25 148.59(10) . .
C26 Ce1 C25 32.60(11) . .
N1 Ce1 C24 146.56(9) . .
C26 Ce1 C24 58.85(11) . .
C25 Ce1 C24 32.88(11) . .
N1 Ce1 C57 146.00(9) . .
C26 Ce1 C57 32.60(10) . .
C25 Ce1 C57 57.07(10) . .
C24 Ce1 C57 67.26(10) . .
N1 Ce1 C55 142.94(10) . .
C26 Ce1 C55 70.18(11) . .
C25 Ce1 C55 58.86(11) . .
C24 Ce1 C55 32.58(10) . .
C57 Ce1 C55 58.47(10) . .
N1 Ce1 C56 144.21(9) . .
C26 Ce1 C56 58.70(11) . .
C25 Ce1 C56 67.17(10) . .
C24 Ce1 C56 56.65(10) . .
C57 Ce1 C56 32.71(10) . .
C55 Ce1 C56 32.07(10) . .
N1 Ce1 C8 118.61(9) . .
C26 Ce1 C8 53.93(10) . .
C25 Ce1 C8 30.08(9) . .
C24 Ce1 C8 50.05(10) . .
C57 Ce1 C8 84.53(10) . .
C55 Ce1 C8 82.20(9) . .
C56 Ce1 C8 96.96(9) . .
N1 Ce1 C23 117.23(9) . .
C26 Ce1 C23 82.15(10) . .
C25 Ce1 C23 50.05(10) . .
C24 Ce1 C23 29.70(9) . .
C57 Ce1 C23 96.76(10) . .
C55 Ce1 C23 53.34(9) . .
C56 Ce1 C23 83.50(9) . .
C8 Ce1 C23 46.82(10) . .
N1 Ce1 C27 117.39(9) . .
C26 Ce1 C27 29.43(10) . .
C25 Ce1 C27 52.37(10) . .
C24 Ce1 C27 84.28(10) . .
C57 Ce1 C27 52.27(10) . .
C55 Ce1 C27 99.62(10) . .
C56 Ce1 C27 84.03(10) . .
C8 Ce1 C27 57.15(9) . .
C23 Ce1 C27 99.92(9) . .
N1 Ce1 C58 116.53(9) . .
C26 Ce1 C58 53.41(10) . .
C25 Ce1 C58 83.96(9) . .
C24 Ce1 C58 96.48(9) . .
C57 Ce1 C58 29.51(9) . .
C55 Ce1 C58 81.24(9) . .
C56 Ce1 C58 49.57(10) . .
C8 Ce1 C58 106.90(9) . .
C23 Ce1 C58 126.14(9) . .
C27 Ce1 C58 56.71(9) . .
N1 Ce1 C73 115.09(8) . .
C26 Ce1 C73 81.49(10) . .
C25 Ce1 C73 96.30(9) . .
C24 Ce1 C73 83.33(9) . .
C57 Ce1 C73 49.36(10) . .
C55 Ce1 C73 52.68(9) . .
C56 Ce1 C73 29.38(9) . .
C8 Ce1 C73 126.27(8) . .
C23 Ce1 C73 105.50(9) . .
C27 Ce1 C73 99.09(9) . .
C58 Ce1 C73 46.20(9) . .
N1 Sc1 C44 147.50(11) . .
N1 Sc1 C64 153.60(11) . .
C44 Sc1 C64 38.74(11) . .
N1 Sc1 C63 143.10(11) . .
C44 Sc1 C63 67.76(11) . .
C64 Sc1 C63 37.18(11) . .
N1 Sc1 C43 134.50(11) . .
C44 Sc1 C43 37.17(11) . .
C64 Sc1 C43 67.72(12) . .
C63 Sc1 C43 78.12(11) . .
N1 Sc1 C62 134.65(10) . .
C44 Sc1 C62 75.06(11) . .
C64 Sc1 C62 63.32(11) . .
C63 Sc1 C62 34.61(10) . .
C43 Sc1 C62 62.57(11) . .
N1 Sc1 C65 118.61(10) . .
C44 Sc1 C65 59.21(11) . .
C64 Sc1 C65 35.30(11) . .
C63 Sc1 C65 61.55(11) . .
C43 Sc1 C65 95.83(11) . .
C62 Sc1 C65 94.72(10) . .
N1 Sc1 C42 131.23(10) . .
C44 Sc1 C42 62.87(11) . .
C64 Sc1 C42 74.96(11) . .
C63 Sc1 C42 62.91(11) . .
C43 Sc1 C42 33.97(10) . .
C62 Sc1 C42 33.98(10) . .
C65 Sc1 C42 110.15(10) . .
N1 Sc1 C45 114.34(10) . .
C44 Sc1 C45 34.79(11) . .
C64 Sc1 C45 59.24(11) . .
C63 Sc1 C45 95.79(11) . .
C43 Sc1 C45 60.81(11) . .
C62 Sc1 C45 109.80(10) . .
C65 Sc1 C45 55.14(10) . .
C42 Sc1 C45 93.45(11) . .
N1 Sc1 C46 104.05(10) . .
C44 Sc1 C46 55.70(11) . .
C64 Sc1 C46 56.00(10) . .
C63 Sc1 C46 90.32(10) . .
C43 Sc1 C46 89.86(10) . .
C62 Sc1 C46 119.16(10) . .
C65 Sc1 C46 31.59(10) . .
C42 Sc1 C46 118.48(10) . .
C45 Sc1 C46 31.69(10) . .
N1 Sc1 C77 113.65(10) . .
C44 Sc1 C77 94.34(10) . .
C64 Sc1 C77 57.10(10) . .
C63 Sc1 C77 30.28(10) . .
C43 Sc1 C77 108.18(10) . .
C62 Sc1 C77 53.72(10) . .
C65 Sc1 C77 62.58(10) . .
C42 Sc1 C77 87.33(10) . .
C45 Sc1 C77 113.56(9) . .
C46 Sc1 C77 93.93(9) . .
N1 Sc1 Sc2 31.48(7) . .
C44 Sc1 Sc2 117.71(9) . .
C64 Sc1 Sc2 130.12(9) . .
C63 Sc1 Sc2 152.84(8) . .
C43 Sc1 Sc2 123.35(8) . .
C62 Sc1 Sc2 165.93(8) . .
C65 Sc1 Sc2 97.14(7) . .
C42 Sc1 Sc2 144.21(8) . .
C45 Sc1 Sc2 83.31(7) . .
C46 Sc1 Sc2 74.66(7) . .
C77 Sc1 Sc2 126.66(7) . .
N1 Sc2 C37 150.39(11) . .
N1 Sc2 C17 153.56(11) . .
C37 Sc2 C17 38.75(11) . .
N1 Sc2 C38 136.46(11) . .
C37 Sc2 C38 37.16(11) . .
C17 Sc2 C38 67.50(11) . .
N1 Sc2 C18 140.83(10) . .
C37 Sc2 C18 67.26(11) . .
C17 Sc2 C18 36.67(10) . .
C38 Sc2 C18 77.42(11) . .
N1 Sc2 C36 116.67(10) . .
C37 Sc2 C36 35.32(10) . .
C17 Sc2 C36 59.32(10) . .
C38 Sc2 C36 61.74(11) . .
C18 Sc2 C36 95.42(10) . .
N1 Sc2 C39 131.05(10) . .
C37 Sc2 C39 62.88(11) . .
C17 Sc2 C39 74.46(11) . .
C38 Sc2 C39 34.08(10) . .
C18 Sc2 C39 62.10(11) . .
C36 Sc2 C39 94.36(10) . .
N1 Sc2 C16 119.25(10) . .
C37 Sc2 C16 59.30(11) . .
C17 Sc2 C16 35.05(10) . .
C38 Sc2 C16 95.79(11) . .
C18 Sc2 C16 60.77(10) . .
C36 Sc2 C16 55.11(10) . .
C39 Sc2 C16 109.45(10) . .
N1 Sc2 C19 132.85(10) . .
C37 Sc2 C19 74.51(11) . .
C17 Sc2 C19 62.53(11) . .
C38 Sc2 C19 62.09(10) . .
C18 Sc2 C19 34.09(10) . .
C36 Sc2 C19 109.73(10) . .
C39 Sc2 C19 33.48(10) . .
C16 Sc2 C19 93.53(10) . .
N1 Sc2 C35 105.56(10) . .
C37 Sc2 C35 56.28(10) . .
C17 Sc2 C35 56.07(10) . .
C38 Sc2 C35 90.68(10) . .
C18 Sc2 C35 89.78(10) . .
C36 Sc2 C35 31.77(9) . .
C39 Sc2 C35 118.98(10) . .
C16 Sc2 C35 31.67(9) . .
C19 Sc2 C35 118.50(10) . .
N1 Sc2 C49 107.12(10) . .
C37 Sc2 C49 56.89(10) . .
C17 Sc2 C49 94.03(10) . .
C38 Sc2 C49 30.19(10) . .
C18 Sc2 C49 107.41(10) . .
C36 Sc2 C49 62.66(9) . .
C39 Sc2 C49 53.33(10) . .
C16 Sc2 C49 113.49(9) . .
C19 Sc2 C49 86.47(10) . .
C35 Sc2 C49 94.20(9) . .
N1 Sc2 Sc1 31.65(7) . .
C37 Sc2 Sc1 120.16(8) . .
C17 Sc2 Sc1 131.85(8) . .
C38 Sc2 Sc1 125.52(8) . .
C18 Sc2 Sc1 152.60(8) . .
C36 Sc2 Sc1 85.30(7) . .
C39 Sc2 Sc1 145.26(7) . .
C16 Sc2 Sc1 98.78(7) . .
C19 Sc2 Sc1 164.39(7) . .
C35 Sc2 Sc1 76.47(7) . .
C49 Sc2 Sc1 97.27(6) . .
Sc2 N1 Sc1 116.87(12) . .
Sc2 N1 Ce1 121.67(11) . .
Sc1 N1 Ce1 121.45(11) . .
C5 C1 C9 121.5(3) . .
C5 C1 C2 107.8(3) . .
C9 C1 C2 121.3(3) . .
C12 C2 C1 121.2(3) . .
C12 C2 C3 120.7(3) . .
C1 C2 C3 108.1(3) . .
C15 C3 C4 120.5(3) . .
C15 C3 C2 121.3(3) . .
C4 C3 C2 108.5(3) . .
C18 C4 C3 123.2(3) . .
C18 C4 C5 122.6(3) . .
C3 C4 C5 107.0(3) . .
C6 C5 C1 120.6(3) . .
C6 C5 C4 121.3(3) . .
C1 C5 C4 108.6(3) . .
C5 C6 C20 116.9(3) . .
C5 C6 C7 118.1(3) . .
C20 C6 C7 117.9(3) . .
C23 C7 C6 122.3(3) . .
C23 C7 C8 107.8(3) . .
C6 C7 C8 122.0(3) . .
C9 C8 C7 119.0(3) . .
C9 C8 C25 123.9(3) . .
C7 C8 C25 109.0(3) . .
C9 C8 Ce1 93.28(17) . .
C7 C8 Ce1 85.40(17) . .
C25 C8 Ce1 62.39(15) . .
C10 C9 C8 116.9(3) . .
C10 C9 C1 117.2(3) . .
C8 C9 C1 118.6(3) . .
C9 C10 C11 121.3(3) . .
C9 C10 C27 120.1(3) . .
C11 C10 C27 109.5(3) . .
C12 C11 C10 121.8(3) . .
C12 C11 C29 121.2(3) . .
C10 C11 C29 107.3(3) . .
C11 C12 C13 118.2(3) . .
C11 C12 C2 117.0(3) . .
C13 C12 C2 117.8(3) . .
C12 C13 C31 120.6(3) . .
C12 C13 C14 121.2(3) . .
C31 C13 C14 108.2(3) . .
C33 C14 C15 121.1(3) . .
C33 C14 C13 107.6(3) . .
C15 C14 C13 120.8(3) . .
C3 C15 C14 117.9(3) . .
C3 C15 C16 116.6(3) . .
C14 C15 C16 118.4(3) . .
C35 C16 C15 118.9(3) . .
C35 C16 C17 109.3(3) . .
C15 C16 C17 124.5(3) . .
C35 C16 Sc2 81.24(16) . .
C15 C16 Sc2 98.77(17) . .
C17 C16 Sc2 62.09(15) . .
C16 C17 C18 116.5(3) . .
C16 C17 C37 106.9(3) . .
C18 C17 C37 120.8(3) . .
C16 C17 Sc2 82.86(16) . .
C18 C17 Sc2 77.03(16) . .
C37 C17 Sc2 70.43(16) . .
C4 C18 C19 115.2(3) . .
C4 C18 C17 117.9(3) . .
C19 C18 C17 117.5(3) . .
C4 C18 Sc2 95.64(17) . .
C19 C18 Sc2 78.13(16) . .
C17 C18 Sc2 66.30(15) . .
C20 C19 C18 121.4(3) . .
C20 C19 C39 107.6(3) . .
C18 C19 C39 121.6(3) . .
C20 C19 Sc2 102.51(18) . .
C18 C19 Sc2 67.79(15) . .
C39 C19 Sc2 72.66(16) . .
C6 C20 C21 120.4(3) . .
C6 C20 C19 122.5(3) . .
C21 C20 C19 108.4(3) . .
C40 C21 C22 122.3(3) . .
C40 C21 C20 107.5(3) . .
C22 C21 C20 121.2(3) . .
C53 C22 C21 116.9(3) . .
C53 C22 C23 117.6(3) . .
C21 C22 C23 118.8(3) . .
C7 C23 C22 119.1(3) . .
C7 C23 C24 109.0(3) . .
C22 C23 C24 123.8(3) . .
C7 C23 Ce1 84.83(17) . .
C22 C23 Ce1 93.89(17) . .
C24 C23 Ce1 62.33(15) . .
C23 C24 C55 118.5(3) . .
C23 C24 C25 107.5(3) . .
C55 C24 C25 121.4(3) . .
C23 C24 Ce1 87.97(17) . .
C55 C24 Ce1 74.29(16) . .
C25 C24 Ce1 73.08(16) . .
C26 C25 C8 119.1(3) . .
C26 C25 C24 121.6(3) . .
C8 C25 C24 106.7(3) . .
C26 C25 Ce1 73.73(16) . .
C8 C25 Ce1 87.53(17) . .
C24 C25 Ce1 74.04(16) . .
C27 C26 C57 116.0(3) . .
C27 C26 C25 116.2(3) . .
C57 C26 C25 116.8(3) . .
C27 C26 Ce1 89.07(18) . .
C57 C26 Ce1 74.14(17) . .
C25 C26 Ce1 73.68(17) . .
C28 C27 C26 123.6(3) . .
C28 C27 C10 105.6(3) . .
C26 C27 C10 123.6(3) . .
C28 C27 Ce1 93.19(18) . .
C26 C27 Ce1 61.50(16) . .
C10 C27 Ce1 92.50(17) . .
C29 C28 C59 120.8(3) . .
C29 C28 C27 109.4(3) . .
C59 C28 C27 120.3(3) . .
C28 C29 C30 121.7(3) . .
C28 C29 C11 108.2(3) . .
C30 C29 C11 120.2(3) . .
C31 C30 C29 118.3(3) . .
C31 C30 C41 116.8(3) . .
C29 C30 C41 117.7(3) . .
C30 C31 C13 121.1(3) . .
C30 C31 C32 121.0(3) . .
C13 C31 C32 108.7(3) . .
C43 C32 C31 122.7(3) . .
C43 C32 C33 123.0(3) . .
C31 C32 C33 106.6(3) . .
C34 C33 C14 121.2(3) . .
C34 C33 C32 119.8(3) . .
C14 C33 C32 108.9(3) . .
C33 C34 C35 118.0(3) . .
C33 C34 C45 117.3(3) . .
C35 C34 C45 117.7(3) . .
C16 C35 C36 107.7(3) . .
C16 C35 C34 122.1(3) . .
C36 C35 C34 123.6(3) . .
C16 C35 Sc2 67.09(15) . .
C36 C35 Sc2 66.18(15) . .
C34 C35 Sc2 109.08(18) . .
C47 C36 C35 118.3(3) . .
C47 C36 C37 123.8(3) . .
C35 C36 C37 109.7(3) . .
C47 C36 Sc2 95.97(17) . .
C35 C36 Sc2 82.05(16) . .
C37 C36 Sc2 62.60(15) . .
C36 C37 C38 116.9(3) . .
C36 C37 C17 106.3(3) . .
C38 C37 C17 120.0(3) . .
C36 C37 Sc2 82.08(16) . .
C38 C37 Sc2 76.01(16) . .
C17 C37 Sc2 70.83(16) . .
C39 C38 C49 115.3(3) . .
C39 C38 C37 117.7(3) . .
C49 C38 C37 117.5(3) . .
C39 C38 Sc2 78.53(17) . .
C49 C38 Sc2 94.73(18) . .
C37 C38 Sc2 66.83(15) . .
C38 C39 C40 121.7(3) . .
C38 C39 C19 122.2(3) . .
C40 C39 C19 107.0(3) . .
C38 C39 Sc2 67.39(16) . .
C40 C39 Sc2 102.14(18) . .
C19 C39 Sc2 73.87(16) . .
C21 C40 C51 120.4(3) . .
C21 C40 C39 109.4(3) . .
C51 C40 C39 122.2(3) . .
C60 C41 C30 120.1(3) . .
C60 C41 C42 109.5(3) . .
C30 C41 C42 122.1(3) . .
C43 C42 C41 121.7(3) . .
C43 C42 C62 122.4(3) . .
C41 C42 C62 106.7(3) . .
C43 C42 Sc1 68.17(16) . .
C41 C42 Sc1 102.31(18) . .
C62 C42 Sc1 72.86(16) . .
C42 C43 C32 115.7(3) . .
C42 C43 C44 117.3(3) . .
C32 C43 C44 117.9(3) . .
C42 C43 Sc1 77.86(17) . .
C32 C43 Sc1 96.52(18) . .
C44 C43 Sc1 66.25(16) . .
C45 C44 C43 116.2(3) . .
C45 C44 C64 107.6(3) . .
C43 C44 C64 120.7(3) . .
C45 C44 Sc1 83.55(17) . .
C43 C44 Sc1 76.59(17) . .
C64 C44 Sc1 70.61(16) . .
C46 C45 C34 118.8(3) . .
C46 C45 C44 108.6(3) . .
C34 C45 C44 124.9(3) . .
C46 C45 Sc1 81.12(17) . .
C34 C45 Sc1 98.68(17) . .
C44 C45 Sc1 61.66(15) . .
C65 C46 C45 108.4(3) . .
C65 C46 C47 122.8(3) . .
C45 C46 C47 122.7(3) . .
C65 C46 Sc1 66.42(16) . .
C45 C46 Sc1 67.19(16) . .
C47 C46 Sc1 109.78(18) . .
C48 C47 C36 118.3(3) . .
C48 C47 C46 116.9(3) . .
C36 C47 C46 118.5(3) . .
C47 C48 C67 121.4(3) . .
C47 C48 C49 119.6(3) . .
C67 C48 C49 109.0(3) . .
C50 C49 C48 106.7(3) . .
C50 C49 C38 122.7(3) . .
C48 C49 C38 122.9(3) . .
C50 C49 Sc2 102.73(18) . .
C48 C49 Sc2 89.79(17) . .
C38 C49 Sc2 55.08(14) . .
C51 C50 C68 121.0(3) . .
C51 C50 C49 121.1(3) . .
C68 C50 C49 108.7(3) . .
C50 C51 C40 116.8(3) . .
C50 C51 C52 118.0(3) . .
C40 C51 C52 117.7(3) . .
C53 C52 C70 108.5(3) . .
C53 C52 C51 120.3(3) . .
C70 C52 C51 120.7(3) . .
C22 C53 C52 122.1(3) . .
C22 C53 C54 120.1(3) . .
C52 C53 C54 108.7(3) . .
C71 C54 C55 122.9(3) . .
C71 C54 C53 106.2(3) . .
C55 C54 C53 123.0(3) . .
C71 C54 Ce1 93.82(18) . .
C55 C54 Ce1 59.86(16) . .
C53 C54 Ce1 92.35(17) . .
C56 C55 C54 116.7(3) . .
C56 C55 C24 116.7(3) . .
C54 C55 C24 116.8(3) . .
C56 C55 Ce1 74.10(16) . .
C54 C55 Ce1 91.55(17) . .
C24 C55 Ce1 73.13(16) . .
C55 C56 C73 118.9(3) . .
C55 C56 C57 121.8(3) . .
C73 C56 C57 106.9(3) . .
C55 C56 Ce1 73.84(16) . .
C73 C56 Ce1 89.25(16) . .
C57 C56 Ce1 72.92(16) . .
C58 C57 C26 119.1(3) . .
C58 C57 C56 107.2(3) . .
C26 C57 C56 121.5(3) . .
C58 C57 Ce1 88.54(17) . .
C26 C57 Ce1 73.25(16) . .
C56 C57 Ce1 74.37(16) . .
C59 C58 C74 118.5(3) . .
C59 C58 C57 124.3(3) . .
C74 C58 C57 109.0(3) . .
C59 C58 Ce1 92.97(17) . .
C74 C58 Ce1 86.19(17) . .
C57 C58 Ce1 61.95(15) . .
C60 C59 C58 119.2(3) . .
C60 C59 C28 117.7(3) . .
C58 C59 C28 116.5(3) . .
C59 C60 C61 121.9(3) . .
C59 C60 C41 121.6(3) . .
C61 C60 C41 107.2(3) . .
C60 C61 C75 119.6(3) . .
C60 C61 C62 109.1(3) . .
C75 C61 C62 122.4(3) . .
C61 C62 C63 121.5(3) . .
C61 C62 C42 107.5(3) . .
C63 C62 C42 121.4(3) . .
C61 C62 Sc1 101.82(18) . .
C63 C62 Sc1 67.38(15) . .
C42 C62 Sc1 73.17(16) . .
C77 C63 C62 114.9(3) . .
C77 C63 C64 117.7(3) . .
C62 C63 C64 117.4(3) . .
C77 C63 Sc1 94.22(18) . .
C62 C63 Sc1 78.01(16) . .
C64 C63 Sc1 66.89(16) . .
C65 C64 C63 116.5(3) . .
C65 C64 C44 106.2(3) . .
C63 C64 C44 120.5(3) . .
C65 C64 Sc1 82.46(17) . .
C63 C64 Sc1 75.93(16) . .
C44 C64 Sc1 70.65(16) . .
C46 C65 C66 118.9(3) . .
C46 C65 C64 109.2(3) . .
C66 C65 C64 124.9(3) . .
C46 C65 Sc1 81.99(17) . .
C66 C65 Sc1 98.43(18) . .
C64 C65 Sc1 62.24(15) . .
C78 C66 C67 117.9(3) . .
C78 C66 C65 116.6(3) . .
C67 C66 C65 118.3(3) . .
C66 C67 C48 121.4(3) . .
C66 C67 C68 120.8(3) . .
C48 C67 C68 107.6(3) . .
C69 C68 C50 120.8(3) . .
C69 C68 C67 121.3(3) . .
C50 C68 C67 107.9(3) . .
C68 C69 C70 118.5(3) . .
C68 C69 C79 117.4(3) . .
C70 C69 C79 117.2(3) . .
C69 C70 C52 120.7(3) . .
C69 C70 C71 121.9(3) . .
C52 C70 C71 107.3(3) . .
C72 C71 C70 120.3(3) . .
C72 C71 C54 121.0(3) . .
C70 C71 C54 109.2(3) . .
C71 C72 C80 118.6(3) . .
C71 C72 C73 116.3(3) . .
C80 C72 C73 118.1(3) . .
C74 C73 C72 119.5(3) . .
C74 C73 C56 108.6(3) . .
C72 C73 C56 123.9(3) . .
C74 C73 Ce1 84.73(17) . .
C72 C73 Ce1 94.84(17) . .
C56 C73 Ce1 61.37(15) . .
C75 C74 C73 121.9(3) . .
C75 C74 C58 122.5(3) . .
C73 C74 C58 108.2(3) . .
C76 C75 C61 116.8(3) . .
C76 C75 C74 118.3(3) . .
C61 C75 C74 118.1(3) . .
C75 C76 C80 120.3(3) . .
C75 C76 C77 121.3(3) . .
C80 C76 C77 108.8(3) . .
C63 C77 C76 123.0(3) . .
C63 C77 C78 123.1(3) . .
C76 C77 C78 107.2(3) . .
C63 C77 Sc1 55.50(14) . .
C76 C77 Sc1 102.42(18) . .
C78 C77 Sc1 91.22(17) . .
C66 C78 C79 121.1(3) . .
C66 C78 C77 120.2(3) . .
C79 C78 C77 108.6(3) . .
C69 C79 C78 121.1(3) . .
C69 C79 C80 121.0(3) . .
C78 C79 C80 107.8(3) . .
C72 C80 C76 121.8(3) . .
C72 C80 C79 120.7(3) . .
C76 C80 C79 107.7(3) . .
N2 Ni1 N4 176.66(9) . .
N2 Ni1 N5 90.01(9) . .
N4 Ni1 N5 89.88(9) . .
N2 Ni1 N3 90.06(9) . .
N4 Ni1 N3 89.92(9) . .
N5 Ni1 N3 177.73(9) . .
C81 N2 C84 104.1(2) . .
C81 N2 Ni1 127.75(17) . .
C84 N2 Ni1 128.02(17) . .
C86 N3 C89 104.2(2) . .
C86 N3 Ni1 127.47(17) . .
C89 N3 Ni1 128.23(17) . .
C94 N4 C91 104.0(2) . .
C94 N4 Ni1 128.19(17) . .
C91 N4 Ni1 127.74(17) . .
C99 N5 C96 104.0(2) . .
C99 N5 Ni1 127.97(17) . .
C96 N5 Ni1 128.03(18) . .
C100 C81 N2 125.3(2) . .
C100 C81 C82 123.4(2) . .
N2 C81 C82 111.3(2) . .
C83 C82 C81 106.4(2) . .
C83 C82 C101 129.2(3) . .
C81 C82 C101 124.2(2) . .
C82 C83 C84 106.8(2) . .
C82 C83 C103 128.7(3) . .
C84 C83 C103 124.3(2) . .
C85 C84 N2 124.9(2) . .
C85 C84 C83 123.7(2) . .
N2 C84 C83 111.4(2) . .
C86 C85 C84 124.4(2) . .
C86 C85 H85 117.8 . .
C84 C85 H85 117.8 . .
C85 C86 N3 125.2(2) . .
C85 C86 C87 123.5(2) . .
N3 C86 C87 111.3(2) . .
C88 C87 C86 106.6(2) . .
C88 C87 C105 128.8(2) . .
C86 C87 C105 124.5(2) . .
C87 C88 C89 106.4(2) . .
C87 C88 C107 129.1(2) . .
C89 C88 C107 124.4(2) . .
N3 C89 C90 124.4(2) . .
N3 C89 C88 111.4(2) . .
C90 C89 C88 124.2(2) . .
C91 C90 C89 124.3(3) . .
C91 C90 H90 117.8 . .
C89 C90 H90 117.8 . .
C90 C91 N4 125.3(2) . .
C90 C91 C92 123.1(2) . .
N4 C91 C92 111.6(2) . .
C93 C92 C91 106.0(2) . .
C93 C92 C109 129.5(3) . .
C91 C92 C109 124.4(2) . .
C92 C93 C94 106.8(2) . .
C92 C93 C111 129.1(3) . .
C94 C93 C111 124.0(2) . .
N4 C94 C95 124.6(2) . .
N4 C94 C93 111.6(2) . .
C95 C94 C93 123.8(2) . .
C96 C95 C94 124.6(2) . .
C96 C95 H95 117.7 . .
C94 C95 H95 117.7 . .
C95 C96 N5 124.5(2) . .
C95 C96 C97 123.7(2) . .
N5 C96 C97 111.7(2) . .
C98 C97 C96 106.2(2) . .
C98 C97 C113 129.2(2) . .
C96 C97 C113 124.5(2) . .
C97 C98 C99 106.4(2) . .
C97 C98 C115 129.2(2) . .
C99 C98 C115 124.4(2) . .
N5 C99 C100 124.6(2) . .
N5 C99 C98 111.7(2) . .
C100 C99 C98 123.6(2) . .
C81 C100 C99 124.4(2) . .
C81 C100 H10 117.8 . .
C99 C100 H10 117.8 . .
C82 C101 C102 111.8(2) . .
C82 C101 H10B 109.3 . .
C102 C101 H10B 109.3 . .
C82 C101 H10C 109.3 . .
C102 C101 H10C 109.3 . .
H10B C101 H10C 107.9 . .
C101 C102 H10D 109.5 . .
C101 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
C101 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
C83 C103 C104 111.8(2) . .
C83 C103 H10G 109.3 . .
C104 C103 H10G 109.3 . .
C83 C103 H10H 109.3 . .
C104 C103 H10H 109.3 . .
H10G C103 H10H 107.9 . .
C103 C104 H10I 109.5 . .
C103 C104 H10J 109.5 . .
H10I C104 H10J 109.5 . .
C103 C104 H10K 109.5 . .
H10I C104 H10K 109.5 . .
H10J C104 H10K 109.5 . .
C87 C105 C106 113.1(2) . .
C87 C105 H10L 109.0 . .
C106 C105 H10L 109.0 . .
C87 C105 H10W 109.0 . .
C106 C105 H10W 109.0 . .
H10L C105 H10W 107.8 . .
C105 C106 H10T 109.5 . .
C105 C106 H10U 109.5 . .
H10T C106 H10U 109.5 . .
C105 C106 H10V 109.5 . .
H10T C106 H10V 109.5 . .
H10U C106 H10V 109.5 . .
C88 C107 C108 113.2(2) . .
C88 C107 H10M 108.9 . .
C108 C107 H10M 108.9 . .
C88 C107 H10N 108.9 . .
C108 C107 H10N 108.9 . .
H10M C107 H10N 107.7 . .
C107 C108 H10O 109.5 . .
C107 C108 H10P 109.5 . .
H10O C108 H10P 109.5 . .
C107 C108 H10Q 109.5 . .
H10O C108 H10Q 109.5 . .
H10P C108 H10Q 109.5 . .
C92 C109 C110 112.8(2) . .
C92 C109 H10R 109.0 . .
C110 C109 H10R 109.0 . .
C92 C109 H10S 109.0 . .
C110 C109 H10S 109.0 . .
H10R C109 H10S 107.8 . .
C109 C110 H11A 109.5 . .
C109 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C109 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C93 C111 C112 112.9(2) . .
C93 C111 H11D 109.0 . .
C112 C111 H11D 109.0 . .
C93 C111 H11E 109.0 . .
C112 C111 H11E 109.0 . .
H11D C111 H11E 107.8 . .
C111 C112 H11K 109.5 . .
C111 C112 H11L 109.5 . .
H11K C112 H11L 109.5 . .
C111 C112 H11M 109.5 . .
H11K C112 H11M 109.5 . .
H11L C112 H11M 109.5 . .
C97 C113 C114 113.7(2) . .
C97 C113 H11N 108.8 . .
C114 C113 H11N 108.8 . .
C97 C113 H11O 108.8 . .
C114 C113 H11O 108.8 . .
H11N C113 H11O 107.7 . .
C113 C114 H11P 109.5 . .
C113 C114 H11Q 109.5 . .
H11P C114 H11Q 109.5 . .
C113 C114 H11R 109.5 . .
H11P C114 H11R 109.5 . .
H11Q C114 H11R 109.5 . .
C98 C115 C116 113.6(2) . .
C98 C115 H11F 108.8 . .
C116 C115 H11F 108.8 . .
C98 C115 H11G 108.8 . .
C116 C115 H11G 108.8 . .
H11F C115 H11G 107.7 . .
C115 C116 H11H 109.5 . .
C115 C116 H11I 109.5 . .
H11H C116 H11I 109.5 . .
C115 C116 H11J 109.5 . .
H11H C116 H11J 109.5 . .
H11I C116 H11J 109.5 . .
C122 C117 C118 120.0(3) . .
C122 C117 H117 120.0 . .
C118 C117 H117 120.0 . .
C119 C118 C117 120.1(3) . .
C119 C118 H118 120.0 . .
C117 C118 H118 120.0 . .
C120 C119 C118 119.6(3) . .
C120 C119 H119 120.2 . .
C118 C119 H119 120.2 . .
C119 C120 C121 120.4(3) . .
C119 C120 H120 119.8 . .
C121 C120 H120 119.8 . .
C120 C121 C122 119.7(3) . .
C120 C121 H121 120.2 . .
C122 C121 H121 120.2 . .
C117 C122 C121 120.3(3) . .
C117 C122 H122 119.8 . .
C121 C122 H122 119.8 . .
C125 C123 C124 120.6(3) 2_655 .
C125 C123 H12A 119.7 2_655 .
C124 C123 H12A 119.7 . .
C125 C124 C123 119.7(4) . .
C125 C124 H12B 120.2 . .
C123 C124 H12B 120.2 . .
C123 C125 C124 119.7(4) 2_655 .
C123 C125 H12C 120.2 2_655 .
C124 C125 H12C 120.2 . .
C127 C126 C128 120.7(3) . 2_655
C127 C126 H12F 119.6 . .
C128 C126 H12F 119.6 2_655 .
C128 C127 C126 120.1(4) . .
C128 C127 H12D 119.9 . .
C126 C127 H12D 119.9 . .
C127 C128 C126 119.2(4) . 2_655
C127 C128 H12E 120.4 . .
C126 C128 H12E 120.4 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 N1 2.184(2) .
Ce1 C26 2.579(3) .
Ce1 C25 2.579(3) .
Ce1 C24 2.592(3) .
Ce1 C57 2.591(3) .
Ce1 C55 2.607(3) .
Ce1 C56 2.610(3) .
Ce1 C8 2.908(3) .
Ce1 C23 2.924(3) .
Ce1 C27 2.935(3) .
Ce1 C58 2.935(3) .
Ce1 C73 2.974(3) .
Sc1 N1 1.942(2) .
Sc1 C44 2.227(3) .
Sc1 C64 2.227(3) .
Sc1 C63 2.348(3) .
Sc1 C43 2.367(3) .
Sc1 C62 2.489(3) .
Sc1 C65 2.494(3) .
Sc1 C42 2.493(3) .
Sc1 C45 2.514(3) .
Sc1 C46 2.695(3) .
Sc1 C77 2.842(3) .
Sc1 Sc2 3.3020(8) .
Sc2 N1 1.933(2) .
Sc2 C37 2.233(3) .
Sc2 C17 2.238(3) .
Sc2 C38 2.357(3) .
Sc2 C18 2.382(3) .
Sc2 C36 2.491(3) .
Sc2 C39 2.502(3) .
Sc2 C16 2.513(3) .
Sc2 C19 2.518(3) .
Sc2 C35 2.697(3) .
Sc2 C49 2.865(3) .
C1 C5 1.428(4) .
C1 C9 1.427(4) .
C1 C2 1.428(4) .
C2 C12 1.428(4) .
C2 C3 1.440(4) .
C3 C15 1.415(4) .
C3 C4 1.428(4) .
C4 C18 1.432(4) .
C4 C5 1.449(4) .
C5 C6 1.408(4) .
C6 C20 1.415(4) .
C6 C7 1.431(4) .
C7 C23 1.431(4) .
C7 C8 1.436(4) .
C8 C9 1.428(5) .
C8 C25 1.459(4) .
C9 C10 1.422(4) .
C10 C11 1.424(5) .
C10 C27 1.448(4) .
C11 C12 1.419(4) .
C11 C29 1.434(4) .
C12 C13 1.421(4) .
C13 C31 1.430(4) .
C13 C14 1.437(4) .
C14 C33 1.429(4) .
C14 C15 1.428(4) .
C15 C16 1.440(4) .
C16 C35 1.433(4) .
C16 C17 1.454(4) .
C17 C18 1.460(4) .
C17 C37 1.483(4) .
C18 C19 1.442(4) .
C19 C20 1.442(4) .
C19 C39 1.446(4) .
C20 C21 1.440(4) .
C21 C40 1.416(4) .
C21 C22 1.424(4) .
C22 C53 1.409(4) .
C22 C23 1.432(5) .
C23 C24 1.450(4) .
C24 C55 1.458(4) .
C24 C25 1.463(5) .
C25 C26 1.448(5) .
C26 C27 1.442(5) .
C26 C57 1.451(5) .
C27 C28 1.441(4) .
C28 C29 1.417(5) .
C28 C59 1.424(4) .
C29 C30 1.428(5) .
C30 C31 1.417(4) .
C30 C41 1.429(4) .
C31 C32 1.440(4) .
C32 C43 1.436(4) .
C32 C33 1.447(4) .
C33 C34 1.402(4) .
C34 C35 1.434(4) .
C34 C45 1.444(4) .
C35 C36 1.434(4) .
C36 C47 1.432(4) .
C36 C37 1.454(4) .
C37 C38 1.467(4) .
C38 C39 1.431(4) .
C38 C49 1.445(4) .
C39 C40 1.443(4) .
C40 C51 1.427(4) .
C41 C60 1.434(4) .
C41 C42 1.438(4) .
C42 C43 1.425(4) .
C42 C62 1.455(4) .
C43 C44 1.470(4) .
C44 C45 1.444(4) .
C44 C64 1.477(4) .
C45 C46 1.433(4) .
C46 C65 1.426(4) .
C46 C47 1.441(4) .
C47 C48 1.407(4) .
C48 C67 1.428(4) .
C48 C49 1.441(4) .
C49 C50 1.437(4) .
C50 C51 1.420(5) .
C50 C68 1.432(4) .
C51 C52 1.434(4) .
C52 C53 1.427(5) .
C52 C70 1.434(4) .
C53 C54 1.451(4) .
C54 C71 1.443(5) .
C54 C55 1.443(5) .
C55 C56 1.441(4) .
C56 C73 1.459(4) .
C56 C57 1.465(5) .
C57 C58 1.446(4) .
C58 C59 1.425(4) .
C58 C74 1.432(4) .
C59 C60 1.422(4) .
C60 C61 1.425(4) .
C61 C75 1.428(4) .
C61 C62 1.440(4) .
C62 C63 1.445(4) .
C63 C77 1.437(4) .
C63 C64 1.463(4) .
C64 C65 1.454(4) .
C65 C66 1.439(4) .
C66 C78 1.415(4) .
C66 C67 1.422(4) .
C67 C68 1.436(4) .
C68 C69 1.423(4) .
C69 C70 1.421(5) .
C69 C79 1.423(4) .
C70 C71 1.439(5) .
C71 C72 1.414(4) .
C72 C80 1.419(4) .
C72 C73 1.434(4) .
C73 C74 1.430(4) .
C74 C75 1.428(4) .
C75 C76 1.408(4) .
C76 C80 1.432(4) .
C76 C77 1.443(4) .
C77 C78 1.441(4) .
C78 C79 1.438(4) .
C79 C80 1.446(4) .
Ni1 N2 1.954(2) .
Ni1 N4 1.957(2) .
Ni1 N5 1.965(2) .
Ni1 N3 1.968(2) .
N2 C81 1.381(3) .
N2 C84 1.382(3) .
N3 C86 1.379(3) .
N3 C89 1.379(3) .
N4 C94 1.376(3) .
N4 C91 1.379(3) .
N5 C99 1.378(3) .
N5 C96 1.380(3) .
C81 C100 1.369(4) .
C81 C82 1.451(4) .
C82 C83 1.352(4) .
C82 C101 1.496(4) .
C83 C84 1.442(4) .
C83 C103 1.499(4) .
C84 C85 1.371(4) .
C85 C86 1.373(4) .
C85 H85 0.9500 .
C86 C87 1.446(4) .
C87 C88 1.355(4) .
C87 C105 1.505(4) .
C88 C89 1.447(4) .
C88 C107 1.504(4) .
C89 C90 1.377(4) .
C90 C91 1.377(4) .
C90 H90 0.9500 .
C91 C92 1.449(4) .
C92 C93 1.355(4) .
C92 C109 1.496(4) .
C93 C94 1.443(4) .
C93 C111 1.498(4) .
C94 C95 1.381(4) .
C95 C96 1.372(4) .
C95 H95 0.9500 .
C96 C97 1.448(4) .
C97 C98 1.361(4) .
C97 C113 1.501(4) .
C98 C99 1.447(3) .
C98 C115 1.501(4) .
C99 C100 1.377(4) .
C100 H10 0.9500 .
C101 C102 1.525(4) .
C101 H10B 0.9900 .
C101 H10C 0.9900 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
C103 C104 1.538(4) .
C103 H10G 0.9900 .
C103 H10H 0.9900 .
C104 H10I 0.9800 .
C104 H10J 0.9800 .
C104 H10K 0.9800 .
C105 C106 1.527(4) .
C105 H10L 0.9900 .
C105 H10W 0.9900 .
C106 H10T 0.9800 .
C106 H10U 0.9800 .
C106 H10V 0.9800 .
C107 C108 1.530(4) .
C107 H10M 0.9900 .
C107 H10N 0.9900 .
C108 H10O 0.9800 .
C108 H10P 0.9800 .
C108 H10Q 0.9800 .
C109 C110 1.526(4) .
C109 H10R 0.9900 .
C109 H10S 0.9900 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 C112 1.539(4) .
C111 H11D 0.9900 .
C111 H11E 0.9900 .
C112 H11K 0.9800 .
C112 H11L 0.9800 .
C112 H11M 0.9800 .
C113 C114 1.528(4) .
C113 H11N 0.9900 .
C113 H11O 0.9900 .
C114 H11P 0.9800 .
C114 H11Q 0.9800 .
C114 H11R 0.9800 .
C115 C116 1.532(4) .
C115 H11F 0.9900 .
C115 H11G 0.9900 .
C116 H11H 0.9800 .
C116 H11I 0.9800 .
C116 H11J 0.9800 .
C117 C122 1.369(5) .
C117 C118 1.390(5) .
C117 H117 0.9500 .
C118 C119 1.379(4) .
C118 H118 0.9500 .
C119 C120 1.386(4) .
C119 H119 0.9500 .
C120 C121 1.380(4) .
C120 H120 0.9500 .
C121 C122 1.386(4) .
C121 H121 0.9500 .
C122 H122 0.9500 .
C123 C125 1.380(5) 2_655
C123 C124 1.389(5) .
C123 H12A 0.9500 .
C124 C125 1.376(5) .
C124 H12B 0.9500 .
C125 C123 1.379(5) 2_655
C125 H12C 0.9500 .
C126 C127 1.374(5) .
C126 C128 1.376(5) 2_655
C126 H12F 0.9500 .
C127 C128 1.376(5) .
C127 H12D 0.9500 .
C128 C126 1.376(5) 2_655
C128 H12E 0.9500 .
