#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:05:44 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178884 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/13/4111326.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_4111326
loop_
_publ_author_name
'Tianming Zuo'
'Christine M. Beavers'
'James C. Duchamp'
'Anne Campbell'
'Harry C. Dorn'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Isolation and Structural Characterization of a Family of Endohedral
 Fullerenes Including the Large, Chiral Cage Fullerenes Tb3N@C88 and
 Tb3N@C86 as well as the Ih and D5h Isomers of Tb3N@C80
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2035
_journal_page_last               2043
_journal_paper_doi               10.1021/ja066437+
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C86 N Tb3, C36 H44 N4 Ni, 3(C6 H6)'
_chemical_formula_sum            'C134 H56 N5 Ni Tb3'
_chemical_formula_weight         2271.31
_chemical_name_common            Tb3N@C86.NiOEP.3benzene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2024(8)
_cell_length_b                   15.4733(5)
_cell_length_c                   19.9878(7)
_cell_measurement_reflns_used    5197
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     7786.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'Apex 2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.03 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       σ
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48219
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             4472
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.939
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9256
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0571P)²+107.5400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                7233
_reflns_number_total             9256
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja066437si20060906_013133.cif
_cod_data_source_block           cb23
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4111326
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.75980(9) 0.5000 0.27443(10) 0.0186(7) Uani 0.60(2) 2 d SP . .
Tb2 Tb 0.66964(5) 0.62103(11) 0.15472(14) 0.0226(6) Uani 0.60(2) 1 d P . .
Tb3 Tb 0.6584(6) 0.3962(8) 0.1416(4) 0.0457(17) Uani 0.199(11) 1 d P . .
Tb4 Tb 0.7571(2) 0.4700(15) 0.27317(19) 0.060(3) Uani 0.199(11) 1 d P . .
Tb5 Tb 0.6841(8) 0.6312(5) 0.1631(5) 0.057(2) Uani 0.199(11) 1 d P . .
N1 N 0.7023(2) 0.5000 0.1911(3) 0.0147(11) Uani 1 2 d S . .
C1 C 0.5995(3) 0.5091(7) 0.3121(4) 0.035(2) Uiso 0.50 1 d PD . -1
C2 C 0.6004(6) 0.6028(9) 0.2993(7) 0.053(4) Uiso 0.50 1 d PD . -1
C3 C 0.6419(5) 0.6502(9) 0.3325(8) 0.060(5) Uiso 0.50 1 d PD . -1
C4 C 0.6824(5) 0.6045(7) 0.3735(7) 0.044(3) Uiso 0.50 1 d PD . -1
C5 C 0.6828(3) 0.5172(6) 0.3861(5) 0.034(3) Uiso 0.50 1 d PD . -1
C6 C 0.6398(4) 0.4652(6) 0.3569(6) 0.034(3) Uiso 0.50 1 d PD . -1
C7 C 0.6484(4) 0.3744(6) 0.3519(6) 0.028(2) Uiso 0.50 1 d PD . -1
C8 C 0.6178(4) 0.3264(7) 0.2997(5) 0.034(3) Uiso 0.50 1 d PD . -1
C9 C 0.5817(6) 0.3654(7) 0.2571(6) 0.035(3) Uiso 0.50 1 d PD . -1
C10 C 0.5691(5) 0.4556(7) 0.2626(6) 0.046(3) Uiso 0.50 1 d PD . -1
C11 C 0.5436(4) 0.4940(9) 0.2052(4) 0.036(2) Uiso 0.50 1 d PD . -1
C12 C 0.5513(6) 0.5872(8) 0.1964(6) 0.051(4) Uiso 0.50 1 d PD . -1
C13 C 0.5781(7) 0.6423(9) 0.2388(7) 0.051(5) Uiso 0.50 1 d PD . -1
C14 C 0.6038(5) 0.7206(8) 0.2147(6) 0.043(3) Uiso 0.50 1 d PD . -1
C15 C 0.6499(5) 0.7524(12) 0.2462(7) 0.062(4) Uiso 0.50 1 d PD . -1
C16 C 0.6712(5) 0.7214(8) 0.3085(6) 0.040(3) Uiso 0.50 1 d PD . -1
C17 C 0.7265(5) 0.7173(9) 0.3216(7) 0.054(4) Uiso 0.50 1 d PD . -1
C18 C 0.7343(4) 0.6502(8) 0.3678(7) 0.041(3) Uiso 0.50 1 d PD . -1
C19 C 0.7837(5) 0.6034(8) 0.3740(7) 0.049(4) Uiso 0.50 1 d PD . -1
C20 C 0.7847(4) 0.5161(7) 0.3939(6) 0.052(4) Uiso 0.50 1 d PD . -1
C21 C 0.7335(4) 0.4722(6) 0.4004(6) 0.034(3) Uiso 0.50 1 d PD . -1
C22 C 0.7415(4) 0.3857(7) 0.3840(7) 0.038(3) Uiso 0.50 1 d PD . -1
C23 C 0.6981(4) 0.3333(7) 0.3625(5) 0.034(3) Uiso 0.50 1 d PD . -1
C24 C 0.7020(4) 0.2684(7) 0.3145(5) 0.025(2) Uiso 0.50 1 d PD . -1
C25 C 0.6539(4) 0.2573(8) 0.2787(6) 0.039(3) Uiso 0.50 1 d PD . -1
C26 C 0.6479(4) 0.2270(9) 0.2101(6) 0.040(3) Uiso 0.50 1 d PD . -1
C27 C 0.6057(5) 0.2558(8) 0.1676(6) 0.040(3) Uiso 0.50 1 d PD . -1
C28 C 0.5709(5) 0.3236(7) 0.1922(5) 0.037(3) Uiso 0.50 1 d PD . -1
C29 C 0.5544(5) 0.3717(7) 0.1368(5) 0.033(3) Uiso 0.50 1 d PD . -1
C30 C 0.5376(6) 0.4591(7) 0.1400(5) 0.046(3) Uiso 0.50 1 d PD . -1
C31 C 0.5454(5) 0.5228(6) 0.0921(5) 0.041(3) Uiso 0.50 1 d PD . -1
C32 C 0.5519(7) 0.6030(8) 0.1224(6) 0.049(4) Uiso 0.50 1 d PD . -1
C33 C 0.5821(7) 0.6748(10) 0.0970(7) 0.067(5) Uiso 0.50 1 d PD . -1
C34 C 0.6055(6) 0.7351(11) 0.1421(7) 0.062(5) Uiso 0.50 1 d PD . -1
C35 C 0.6572(5) 0.7725(10) 0.1302(6) 0.052(4) Uiso 0.50 1 d PD . -1
C36 C 0.6829(5) 0.7833(10) 0.1965(6) 0.044(3) Uiso 0.50 1 d PD . -1
C37 C 0.7381(5) 0.7726(14) 0.2068(7) 0.057(6) Uiso 0.50 1 d PD . -1
C38 C 0.7625(6) 0.7433(13) 0.2675(9) 0.063(6) Uiso 0.50 1 d PD . -1
C39 C 0.8099(5) 0.6967(8) 0.2791(6) 0.040(3) Uiso 0.50 1 d PD . -1
C40 C 0.8237(5) 0.6268(8) 0.3256(6) 0.045(3) Uiso 0.50 1 d PD . -1
C41 C 0.8569(5) 0.5640(7) 0.2941(6) 0.038(3) Uiso 0.50 1 d PD . -1
C42 C 0.8540(5) 0.4764(6) 0.3135(6) 0.047(4) Uiso 0.50 1 d PD . -1
C43 C 0.8197(4) 0.4520(7) 0.3675(6) 0.036(3) Uiso 0.50 1 d PD . -1
C44 C 0.7919(5) 0.3699(8) 0.3592(8) 0.054(4) Uiso 0.50 1 d PD . -1
C45 C 0.7950(5) 0.3075(8) 0.3092(6) 0.043(3) Uiso 0.50 1 d PD . -1
C46 C 0.7538(5) 0.2556(10) 0.2838(7) 0.035(3) Uiso 0.50 1 d PD . -1
C47 C 0.7496(5) 0.2253(10) 0.2178(5) 0.030(3) Uiso 0.50 1 d PD . -1
C48 C 0.6991(5) 0.2111(10) 0.1811(6) 0.040(3) Uiso 0.50 1 d PD . -1
C49 C 0.7056(4) 0.2312(9) 0.1112(6) 0.041(3) Uiso 0.50 1 d PD . -1
C50 C 0.6638(5) 0.2632(9) 0.0686(6) 0.049(4) Uiso 0.50 1 d PD . -1
C51 C 0.6115(4) 0.2716(8) 0.0968(6) 0.039(3) Uiso 0.50 1 d PD . -1
C52 C 0.5793(5) 0.3469(8) 0.0782(6) 0.043(3) Uiso 0.50 1 d PD . -1
C53 C 0.5916(4) 0.4083(8) 0.0297(6) 0.036(3) Uiso 0.50 1 d PD . -1
C54 C 0.5762(4) 0.4946(11) 0.0342(5) 0.054(3) Uiso 0.50 1 d PD . -1
C55 C 0.6052(5) 0.5634(8) 0.0086(7) 0.048(3) Uiso 0.50 1 d PD . -1
C56 C 0.6097(5) 0.6504(8) 0.0364(6) 0.042(3) Uiso 0.50 1 d PD . -1
C57 C 0.6623(5) 0.6854(10) 0.0283(8) 0.056(5) Uiso 0.50 1 d PD . -1
C58 C 0.6879(4) 0.7441(9) 0.0737(6) 0.041(3) Uiso 0.50 1 d PD . -1
C59 C 0.7437(5) 0.7324(8) 0.0888(6) 0.040(3) Uiso 0.50 1 d PD . -1
C60 C 0.7714(4) 0.7512(7) 0.1493(5) 0.026(2) Uiso 0.50 1 d PD . -1
C61 C 0.8170(4) 0.6988(7) 0.1560(5) 0.036(3) Uiso 0.50 1 d PD . -1
C62 C 0.8363(4) 0.6736(7) 0.2209(6) 0.029(2) Uiso 0.50 1 d PD . -1
C63 C 0.8614(5) 0.5936(7) 0.2248(5) 0.040(3) Uiso 0.50 1 d PD . -1
C64 C 0.8598(5) 0.5311(7) 0.1696(6) 0.042(3) Uiso 0.50 1 d PD . -1
C65 C 0.8630(5) 0.4474(7) 0.1908(5) 0.034(3) Uiso 0.50 1 d PD . -1
C66 C 0.8592(5) 0.4148(7) 0.2602(6) 0.041(3) Uiso 0.50 1 d PD . -1
C67 C 0.8352(5) 0.3334(8) 0.2613(6) 0.050(4) Uiso 0.50 1 d PD . -1
C68 C 0.8285(4) 0.3092(7) 0.1940(6) 0.031(3) Uiso 0.50 1 d PD . -1
C69 C 0.7870(5) 0.2534(9) 0.1732(6) 0.046(3) Uiso 0.50 1 d PD . -1
C70 C 0.7609(5) 0.2600(9) 0.1113(7) 0.049(4) Uiso 0.50 1 d PD . -1
C71 C 0.7736(5) 0.3312(9) 0.0666(8) 0.036(4) Uiso 0.50 1 d PD . -1
C72 C 0.7334(4) 0.3589(8) 0.0232(7) 0.044(3) Uiso 0.50 1 d PD . -1
C73 C 0.6773(5) 0.3284(8) 0.0200(7) 0.040(3) Uiso 0.50 1 d PD . -1
C74 C 0.6430(4) 0.3936(8) -0.0019(7) 0.047(3) Uiso 0.50 1 d PD . -1
C75 C 0.6757(4) 0.4601(7) -0.0230(7) 0.040(3) Uiso 0.50 1 d PD . -1
C76 C 0.6546(5) 0.5442(8) -0.0186(8) 0.046(4) Uiso 0.50 1 d PD . -1
C77 C 0.6885(4) 0.6136(8) -0.0055(7) 0.049(3) Uiso 0.50 1 d PD . -1
C78 C 0.7444(4) 0.5986(7) 0.0137(6) 0.034(3) Uiso 0.50 1 d PD . -1
C79 C 0.7684(5) 0.6575(9) 0.0555(8) 0.042(5) Uiso 0.50 1 d PD . -1
C80 C 0.8147(5) 0.6401(7) 0.1011(6) 0.037(3) Uiso 0.50 1 d PD . -1
C81 C 0.8329(5) 0.5533(6) 0.1065(5) 0.035(3) Uiso 0.50 1 d PD . -1
C82 C 0.8077(3) 0.4840(5) 0.0665(4) 0.027(2) Uiso 0.50 1 d PD . -1
C83 C 0.7655(3) 0.5127(6) 0.0181(4) 0.030(2) Uiso 0.50 1 d PD . -1
C84 C 0.7304(4) 0.4462(6) -0.0052(6) 0.030(2) Uiso 0.50 1 d PD . -1
C85 C 0.8129(4) 0.3943(7) 0.0883(5) 0.031(3) Uiso 0.50 1 d PD . -1
C86 C 0.8410(5) 0.3771(7) 0.1498(5) 0.042(3) Uiso 0.50 1 d PD . -1
Ni1 Ni 0.52078(3) 0.5000 0.41690(4) 0.01161(18) Uani 1 2 d S . .
N2 N 0.4669(2) 0.5000 0.3432(3) 0.0139(11) Uani 1 2 d S . .
N3 N 0.52202(14) 0.3730(3) 0.41572(18) 0.0132(7) Uani 1 1 d . . .
N4 N 0.5763(2) 0.5000 0.4885(3) 0.0145(11) Uani 1 2 d S . .
C87 C 0.37878(18) 0.3958(3) 0.2096(2) 0.0172(9) Uani 1 1 d . . .
H87A H 0.3491 0.4272 0.1864 0.021 Uiso 1 1 calc R . .
H87B H 0.3633 0.3482 0.2356 0.021 Uiso 1 1 calc R . .
C88 C 0.40759(17) 0.4563(3) 0.2569(2) 0.0150(9) Uani 1 1 d . . .
C89 C 0.44427(16) 0.4295(3) 0.3109(2) 0.0133(9) Uani 1 1 d . . .
C90 C 0.45554(17) 0.3444(3) 0.3259(2) 0.0142(9) Uani 1 1 d . . .
H90 H 0.4366 0.3011 0.3009 0.017 Uiso 1 1 calc R . .
C91 C 0.49225(17) 0.3178(3) 0.3744(2) 0.0142(9) Uani 1 1 d . . .
C92 C 0.50502(18) 0.2286(3) 0.3874(2) 0.0165(9) Uani 1 1 d . . .
C93 C 0.54336(18) 0.2286(3) 0.4381(2) 0.0163(9) Uani 1 1 d . . .
C94 C 0.55310(17) 0.3179(3) 0.4549(2) 0.0155(9) Uani 1 1 d . . .
C95 C 0.59013(17) 0.3450(3) 0.5033(2) 0.0157(9) Uani 1 1 d . . .
H95 H 0.6092 0.3018 0.5281 0.019 Uiso 1 1 calc R . .
C96 C 0.60145(17) 0.4299(3) 0.5182(2) 0.0147(9) Uani 1 1 d . . .
C97 C 0.64285(18) 0.4562(3) 0.5662(2) 0.0176(9) Uani 1 1 d . . .
C98 C 0.68006(18) 0.3954(3) 0.6030(2) 0.0196(10) Uani 1 1 d . . .
H98A H 0.6600 0.3440 0.6172 0.023 Uiso 1 1 calc R . .
H98B H 0.6950 0.4242 0.6439 0.023 Uiso 1 1 calc R . .
C99 C 0.7256(2) 0.3664(4) 0.5598(3) 0.0318(13) Uani 1 1 d . . .
H99A H 0.7500 0.3294 0.5864 0.048 Uiso 1 1 calc R . .
H99B H 0.7447 0.4172 0.5444 0.048 Uiso 1 1 calc R . .
H99C H 0.7111 0.3339 0.5211 0.048 Uiso 1 1 calc R . .
C100 C 0.57132(19) 0.1530(3) 0.4707(3) 0.0203(10) Uani 1 1 d . . .
H10I H 0.5493 0.1006 0.4631 0.024 Uiso 1 1 calc R . .
H10J H 0.5746 0.1631 0.5197 0.024 Uiso 1 1 calc R . .
C101 C 0.6264(2) 0.1366(4) 0.4449(3) 0.0290(12) Uani 1 1 d . . .
H10K H 0.6423 0.0863 0.4678 0.043 Uiso 1 1 calc R . .
H10L H 0.6489 0.1874 0.4537 0.043 Uiso 1 1 calc R . .
H10M H 0.6235 0.1257 0.3966 0.043 Uiso 1 1 calc R . .
C102 C 0.48113(19) 0.1531(3) 0.3502(2) 0.0199(10) Uani 1 1 d . . .
H10D H 0.4424 0.1627 0.3433 0.024 Uiso 1 1 calc R . .
H10E H 0.4862 0.1005 0.3780 0.024 Uiso 1 1 calc R . .
C103 C 0.5051(2) 0.1375(4) 0.2819(3) 0.0302(12) Uani 1 1 d . . .
H10F H 0.4877 0.0877 0.2601 0.045 Uiso 1 1 calc R . .
H10G H 0.5432 0.1261 0.2884 0.045 Uiso 1 1 calc R . .
H10H H 0.4996 0.1888 0.2537 0.045 Uiso 1 1 calc R . .
C104 C 0.41439(19) 0.3569(3) 0.1571(2) 0.0204(10) Uani 1 1 d . . .
H10A H 0.3931 0.3198 0.1266 0.031 Uiso 1 1 calc R . .
H10B H 0.4426 0.3226 0.1795 0.031 Uiso 1 1 calc R . .
H10C H 0.4303 0.4036 0.1315 0.031 Uiso 1 1 calc R . .
C105 C 0.7389(3) 0.0000 0.2387(4) 0.0265(16) Uiso 1 2 d S . .
H105 H 0.7753 0.0000 0.2533 0.032 Uiso 1 2 calc SR . .
C106 C 0.7252(3) 0.0000 0.1705(4) 0.0254(15) Uiso 1 2 d S . .
H106 H 0.7519 0.0000 0.1385 0.030 Uiso 1 2 calc SR . .
C107 C 0.6720(3) 0.0000 0.1501(4) 0.0338(18) Uiso 1 2 d S . .
H107 H 0.6621 0.0000 0.1037 0.041 Uiso 1 2 calc SR . .
C108 C 0.6333(4) 0.0000 0.1968(4) 0.0343(18) Uiso 1 2 d S . .
H108 H 0.5969 0.0000 0.1824 0.041 Uiso 1 2 calc SR . .
C109 C 0.6474(3) 0.0000 0.2647(4) 0.0323(18) Uiso 1 2 d S . .
H109 H 0.6207 0.0000 0.2967 0.039 Uiso 1 2 calc SR . .
C110 C 0.7000(3) 0.0000 0.2854(4) 0.0296(17) Uiso 1 2 d S . .
H110 H 0.7097 0.0000 0.3318 0.036 Uiso 1 2 calc SR . .
C111 C 0.5138(5) 0.1934(6) -0.0152(5) 0.053(4) Uiso 0.50 1 d PG A -2
H111 H 0.5136 0.2348 -0.0503 0.064 Uiso 0.50 1 calc PR A -2
C112 C 0.5496(5) 0.1251(8) -0.0147(6) 0.070(5) Uiso 0.50 1 d PG A -2
H112 H 0.5739 0.1198 -0.0494 0.084 Uiso 0.50 1 calc PR A -2
C113 C 0.5498(5) 0.0645(7) 0.0367(7) 0.096(7) Uiso 0.50 1 d PG A -2
H113 H 0.5743 0.0178 0.0370 0.115 Uiso 0.50 1 calc PR A -2
C114 C 0.5142(5) 0.0722(7) 0.0875(6) 0.093(7) Uiso 0.50 1 d PG A -2
H114 H 0.5144 0.0308 0.1226 0.112 Uiso 0.50 1 calc PR A -2
C115 C 0.4784(4) 0.1405(8) 0.0870(5) 0.051(4) Uiso 0.50 1 d PG A -2
H115 H 0.4541 0.1458 0.1217 0.062 Uiso 0.50 1 calc PR A -2
C116 C 0.4782(5) 0.2011(6) 0.0356(6) 0.058(4) Uiso 0.50 1 d PG A -2
H116 H 0.4537 0.2478 0.0353 0.070 Uiso 0.50 1 calc PR A -2
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'
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 Tb1 C20 152.2(3) . 6_565
N1 Tb1 C20 152.2(3) . .
C20 Tb1 C20 11.7(5) 6_565 .
N1 Tb1 C43 162.3(2) . 6_565
C20 Tb1 C43 34.2(3) 6_565 6_565
C20 Tb1 C43 27.3(3) . 6_565
N1 Tb1 C43 162.3(2) . .
C20 Tb1 C43 27.3(3) 6_565 .
C20 Tb1 C43 34.2(3) . .
C43 Tb1 C43 35.2(5) 6_565 .
N1 Tb1 C42 147.0(3) . .
C20 Tb1 C42 58.8(3) 6_565 .
C20 Tb1 C42 60.8(3) . .
C43 Tb1 C42 42.5(3) 6_565 .
C43 Tb1 C42 34.4(3) . .
N1 Tb1 C42 147.0(3) . 6_565
C20 Tb1 C42 60.8(3) 6_565 6_565
C20 Tb1 C42 58.8(3) . 6_565
C43 Tb1 C42 34.4(3) 6_565 6_565
C43 Tb1 C42 42.5(3) . 6_565
C42 Tb1 C42 16.8(4) . 6_565
N1 Tb1 C19 135.6(3) . .
C20 Tb1 C19 43.8(5) 6_565 .
C20 Tb1 C19 32.2(3) . .
C43 Tb1 C19 28.6(4) 6_565 .
C43 Tb1 C19 59.6(3) . .
C42 Tb1 C19 70.5(4) . .
C42 Tb1 C19 59.1(4) 6_565 .
N1 Tb1 C19 135.6(3) . 6_565
C20 Tb1 C19 32.2(3) 6_565 6_565
C20 Tb1 C19 43.8(5) . 6_565
C43 Tb1 C19 59.6(3) 6_565 6_565
C43 Tb1 C19 28.6(4) . 6_565
C42 Tb1 C19 59.1(4) . 6_565
C42 Tb1 C19 70.5(4) 6_565 6_565
C19 Tb1 C19 75.9(5) . 6_565
N1 Tb1 C41 134.2(3) . 6_565
C20 Tb1 C41 67.9(4) 6_565 6_565
C20 Tb1 C41 72.5(3) . 6_565
C43 Tb1 C41 57.9(3) 6_565 6_565
C43 Tb1 C41 40.8(3) . 6_565
C42 Tb1 C41 16.2(3) . 6_565
C42 Tb1 C41 31.6(3) 6_565 6_565
C19 Tb1 C41 86.3(3) . 6_565
C19 Tb1 C41 58.4(3) 6_565 6_565
N1 Tb1 C41 134.2(3) . .
C20 Tb1 C41 72.5(3) 6_565 .
C20 Tb1 C41 67.9(4) . .
C43 Tb1 C41 40.8(3) 6_565 .
C43 Tb1 C41 57.9(3) . .
C42 Tb1 C41 31.6(3) . .
C42 Tb1 C41 16.2(3) 6_565 .
C19 Tb1 C41 58.4(3) . .
C19 Tb1 C41 86.3(3) 6_565 .
C41 Tb1 C41 43.8(4) 6_565 .
N1 Tb2 C34 156.8(4) . .
N1 Tb2 C35 162.9(3) . .
C34 Tb2 C35 35.2(3) . .
N1 Tb2 C51 162.0(3) . 6_565
C34 Tb2 C51 22.0(4) . 6_565
C35 Tb2 C51 35.1(4) . 6_565
N1 Tb2 C50 150.3(3) . 6_565
C34 Tb2 C50 51.5(4) . 6_565
C35 Tb2 C50 32.4(4) . 6_565
C51 Tb2 C50 34.3(3) 6_565 6_565
N1 Tb2 C27 149.2(3) . 6_565
C34 Tb2 C27 12.0(4) . 6_565
C35 Tb2 C27 37.5(4) . 6_565
C51 Tb2 C27 33.8(3) 6_565 6_565
C50 Tb2 C27 60.4(4) 6_565 6_565
Tb3 Tb2 C58 101.1(11) 6_565 .
N1 Tb2 C58 141.6(3) . .
C34 Tb2 C58 61.6(4) . .
C35 Tb2 C58 34.1(3) . .
C51 Tb2 C58 47.2(3) 6_565 .
C50 Tb2 C58 14.1(3) 6_565 .
C27 Tb2 C58 68.6(4) 6_565 .
N1 Tb2 C33 137.4(3) . .
C34 Tb2 C33 32.6(3) . .
C35 Tb2 C33 59.7(4) . .
C51 Tb2 C33 25.3(4) 6_565 .
C50 Tb2 C33 55.6(4) 6_565 .
C27 Tb2 C33 42.5(4) 6_565 .
C58 Tb2 C33 69.6(4) . .
N1 Tb2 C14 127.0(3) . .
C34 Tb2 C14 34.0(3) . .
C35 Tb2 C14 55.8(4) . .
C51 Tb2 C14 55.9(3) 6_565 .
C50 Tb2 C14 82.7(4) 6_565 .
C27 Tb2 C14 22.8(3) 6_565 .
C58 Tb2 C14 89.3(4) . .
C33 Tb2 C14 57.6(4) . .
N1 Tb2 C49 137.3(3) . 6_565
C34 Tb2 C49 64.2(4) . 6_565
C35 Tb2 C49 29.5(4) . 6_565
C51 Tb2 C49 57.6(3) 6_565 6_565
C50 Tb2 C49 32.0(3) 6_565 6_565
C27 Tb2 C49 66.8(4) 6_565 6_565
C58 Tb2 C49 20.8(3) . 6_565
C33 Tb2 C49 82.7(4) . 6_565
C14 Tb2 C49 82.7(3) . 6_565
N1 Tb2 C36 132.2(3) . .
C34 Tb2 C36 54.1(4) . .
C35 Tb2 C36 32.9(3) . .
C51 Tb2 C36 64.9(4) 6_565 .
C50 Tb2 C36 62.6(4) 6_565 .
C27 Tb2 C36 47.6(4) 6_565 .
C58 Tb2 C36 58.1(4) . .
C33 Tb2 C36 85.9(4) . .
C14 Tb2 C36 50.9(4) . .
C49 Tb2 C36 40.6(4) 6_565 .
N1 Tb3 C33 155.6(9) . 6_565
N1 Tb3 C51 174.0(8) . .
C33 Tb3 C51 27.0(4) 6_565 .
N1 Tb3 C34 152.6(5) . 6_565
C33 Tb3 C34 34.2(3) 6_565 6_565
C51 Tb3 C34 22.2(4) . 6_565
N1 Tb3 C52 149.3(9) . .
C33 Tb3 C52 12.0(4) 6_565 .
C51 Tb3 C52 35.0(3) . .
C34 Tb3 C52 45.9(4) 6_565 .
N1 Tb3 C56 145.3(6) . 6_565
C33 Tb3 C56 35.2(3) 6_565 6_565
C51 Tb3 C56 40.7(4) . 6_565
C34 Tb3 C56 60.8(4) 6_565 6_565
C52 Tb3 C56 27.1(4) . 6_565
N1 Tb3 C50 145.9(8) . .
C33 Tb3 C50 57.8(4) 6_565 .
C51 Tb3 C50 34.3(3) . .
C34 Tb3 C50 50.7(4) 6_565 .
C52 Tb3 C50 60.6(4) . .
C56 Tb3 C50 46.8(4) 6_565 .
N1 Tb3 C57 136.1(5) . 6_565
C33 Tb3 C57 60.4(4) 6_565 6_565
C51 Tb3 C57 47.6(4) . 6_565
C34 Tb3 C57 68.9(5) 6_565 6_565
C52 Tb3 C57 57.1(4) . 6_565
C56 Tb3 C57 33.0(3) 6_565 6_565
C50 Tb3 C57 25.4(4) . 6_565
N1 Tb3 C27 141.3(5) . .
C33 Tb3 C27 43.4(4) 6_565 .
C51 Tb3 C27 33.2(3) . .
C34 Tb3 C27 11.3(4) 6_565 .
C52 Tb3 C27 55.3(4) . .
C56 Tb3 C27 72.0(4) 6_565 .
C50 Tb3 C27 58.6(4) . .
C57 Tb3 C27 79.0(5) 6_565 .
N1 Tb3 C35 141.5(9) . 6_565
C33 Tb3 C35 59.8(4) 6_565 6_565
C51 Tb3 C35 33.7(4) . 6_565
C34 Tb3 C35 33.2(3) 6_565 6_565
C52 Tb3 C35 68.7(4) . 6_565
C56 Tb3 C35 68.6(4) 6_565 6_565
C50 Tb3 C35 30.7(4) . 6_565
C57 Tb3 C35 56.0(4) 6_565 6_565
C27 Tb3 C35 35.3(4) . 6_565
N1 Tb4 C19 153.6(9) . 6_565
N1 Tb4 C43 174.1(12) . .
C19 Tb4 C43 30.4(4) 6_565 .
N1 Tb4 C44 150.6(11) . .
C19 Tb4 C44 13.0(4) 6_565 .
C43 Tb4 C44 34.8(3) . .
N1 Tb4 C40 149.7(9) . 6_565
C19 Tb4 C40 35.5(3) 6_565 6_565
C43 Tb4 C40 35.5(4) . 6_565
C44 Tb4 C40 25.2(4) . 6_565
N1 Tb4 C20 149.7(6) . 6_565
C19 Tb4 C20 33.5(3) 6_565 6_565
C43 Tb4 C20 27.2(3) . 6_565
C44 Tb4 C20 45.4(4) . 6_565
C40 Tb4 C20 58.8(4) 6_565 6_565
N1 Tb4 C42 144.2(6) . .
C19 Tb4 C42 61.3(4) 6_565 .
C43 Tb4 C42 34.2(3) . .
C44 Tb4 C42 59.5(4) . .
C40 Tb4 C42 42.1(4) 6_565 .
C20 Tb4 C42 57.8(4) 6_565 .
N1 Tb4 C20 142.3(8) . .
C19 Tb4 C20 44.6(5) 6_565 .
C43 Tb4 C20 33.4(3) . .
C44 Tb4 C20 56.3(4) . .
C40 Tb4 C20 67.6(4) 6_565 .
C20 Tb4 C20 11.1(5) 6_565 .
C42 Tb4 C20 58.5(4) . .
N1 Tb4 C41 139.1(3) . 6_565
C19 Tb4 C41 62.1(4) 6_565 6_565
C43 Tb4 C41 41.8(3) . 6_565
C44 Tb4 C41 56.1(4) . 6_565
C40 Tb4 C41 33.2(3) 6_565 6_565
C20 Tb4 C41 68.5(4) 6_565 6_565
C42 Tb4 C41 16.6(3) . 6_565
C20 Tb4 C41 71.7(4) . 6_565
N1 Tb4 C22 129.7(6) . .
C19 Tb4 C22 25.0(4) 6_565 .
C43 Tb4 C22 53.1(4) . .
C44 Tb4 C22 32.0(3) . .
C40 Tb4 C22 57.2(4) 6_565 .
C20 Tb4 C22 43.0(4) 6_565 .
C42 Tb4 C22 86.0(4) . .
C20 Tb4 C22 52.5(3) . .
C41 Tb4 C22 86.8(4) 6_565 .
N1 Tb4 C21 124.6(3) . .
C19 Tb4 C21 42.1(4) 6_565 .
C43 Tb4 C21 54.4(3) . .
C44 Tb4 C21 54.6(4) . .
C40 Tb4 C21 77.0(4) 6_565 .
C20 Tb4 C21 29.5(3) 6_565 .
C42 Tb4 C21 87.1(4) . .
C20 Tb4 C21 32.7(2) . .
C41 Tb4 C21 96.1(3) 6_565 .
C22 Tb4 C21 30.8(2) . .
N1 Tb5 C35 175.6(11) . .
N1 Tb5 C49 152.3(8) . 6_565
C35 Tb5 C49 31.2(4) . 6_565
N1 Tb5 C36 147.4(8) . .
C35 Tb5 C36 35.2(3) . .
C49 Tb5 C36 44.1(4) 6_565 .
N1 Tb5 C48 149.0(10) . 6_565
C35 Tb5 C48 34.7(4) . 6_565
C49 Tb5 C48 34.1(3) 6_565 6_565
C36 Tb5 C48 12.2(3) . 6_565
N1 Tb5 C58 146.1(4) . .
C35 Tb5 C58 34.8(3) . .
C49 Tb5 C58 21.8(3) 6_565 .
C36 Tb5 C58 61.6(4) . .
C48 Tb5 C58 53.9(4) 6_565 .
N1 Tb5 C50 146.8(6) . 6_565
C35 Tb5 C50 32.2(4) . 6_565
C49 Tb5 C50 33.0(3) 6_565 6_565
C36 Tb5 C50 65.1(4) . 6_565
C48 Tb5 C50 60.1(4) 6_565 6_565
C58 Tb5 C50 14.2(3) . 6_565
N1 Tb5 C34 141.9(9) . .
C35 Tb5 C34 33.9(3) . .
C49 Tb5 C34 64.5(4) 6_565 .
C36 Tb5 C34 54.8(5) . .
C48 Tb5 C34 61.5(4) 6_565 .
C58 Tb5 C34 60.1(4) . .
C50 Tb5 C34 49.2(4) 6_565 .
N1 Tb5 C26 141.8(5) . 6_565
C35 Tb5 C26 38.1(4) . 6_565
C49 Tb5 C26 60.0(4) 6_565 6_565
C36 Tb5 C26 21.6(3) . 6_565
C48 Tb5 C26 33.4(3) 6_565 6_565
C58 Tb5 C26 72.0(4) . 6_565
C50 Tb5 C26 70.1(4) 6_565 6_565
C34 Tb5 C26 40.8(4) . 6_565
N1 Tb5 C27 140.1(7) . 6_565
C35 Tb5 C27 36.4(4) . 6_565
C49 Tb5 C27 67.6(4) 6_565 6_565
C36 Tb5 C27 48.4(4) . 6_565
C48 Tb5 C27 57.1(4) 6_565 6_565
C58 Tb5 C27 67.4(4) . 6_565
C50 Tb5 C27 58.2(4) 6_565 6_565
C34 Tb5 C27 11.5(4) . 6_565
C26 Tb5 C27 31.3(3) 6_565 6_565
N1 Tb5 C59 125.5(6) . .
C35 Tb5 C59 57.7(4) . .
C49 Tb5 C59 27.1(4) 6_565 .
C36 Tb5 C59 66.5(5) . .
C48 Tb5 C59 54.6(4) 6_565 .
C58 Tb5 C59 32.1(3) . .
C50 Tb5 C59 46.1(3) 6_565 .
C34 Tb5 C59 89.5(4) . .
C26 Tb5 C59 85.4(4) 6_565 .
C27 Tb5 C59 94.1(4) 6_565 .
Tb1 N1 Tb2 119.53(14) . .
Tb1 N1 Tb2 119.52(14) . 6_565
Tb2 N1 Tb2 120.3(3) . 6_565
Tb4 N1 Tb5 121.7(3) . .
Tb3 N1 Tb4 119.1(3) . .
Tb3 N1 Tb5 118.8(3) . .
C2 C1 C10 116.6(8) . .
C2 C1 C6 122.5(8) . .
C10 C1 C6 117.8(9) . .
C3 C2 C13 115.0(12) . .
C3 C2 C1 116.4(11) . .
C13 C2 C1 123.6(11) . .
C2 C3 C16 128.8(13) . .
C2 C3 C4 119.6(12) . .
C16 C3 C4 101.7(10) . .
C5 C4 C3 125.3(11) . .
C5 C4 C18 118.5(10) . .
C3 C4 C18 108.7(9) . .
C4 C5 C6 118.1(9) . .
C4 C5 C21 120.1(9) . .
C6 C5 C21 116.3(8) . .
C4 C5 Tb4 78.4(9) . 6_565
C6 C5 Tb4 102.4(7) . 6_565
C21 C5 Tb4 67.2(7) . 6_565
C7 C6 C5 117.5(9) . .
C7 C6 C1 120.6(9) . .
C5 C6 C1 117.9(8) . .
C23 C7 C6 124.7(9) . .
C23 C7 C8 108.1(8) . .
C6 C7 C8 118.2(9) . .
C9 C8 C7 122.3(10) . .
C9 C8 C25 123.1(10) . .
C7 C8 C25 104.9(9) . .
C8 C9 C10 121.8(11) . .
C8 C9 C28 116.8(10) . .
C10 C9 C28 117.7(10) . .
C11 C10 C9 116.0(11) . .
C11 C10 C1 120.6(9) . .
C9 C10 C1 119.2(10) . .
C30 C11 C10 127.7(12) . .
C30 C11 C12 105.9(9) . .
C10 C11 C12 116.7(10) . .
C13 C12 C11 127.3(11) . .
C13 C12 C32 119.1(12) . .
C11 C12 C32 106.6(9) . .
C13 C12 Tb3 75.0(11) . 6_565
C11 C12 Tb3 104.9(8) . 6_565
C32 C12 Tb3 64.7(8) . 6_565
C12 C13 C2 114.8(11) . .
C12 C13 C14 121.8(12) . .
C2 C13 C14 117.6(12) . .
C12 C13 Tb3 78.3(11) . 6_565
C2 C13 Tb3 102.5(11) . 6_565
C14 C13 Tb3 67.7(9) . 6_565
C12 C13 Tb2 87.3(11) . .
C2 C13 Tb2 98.4(11) . .
C14 C13 Tb2 62.2(8) . .
C15 C14 C13 121.2(12) . .
C15 C14 C34 109.5(11) . .
C13 C14 C34 118.9(11) . .
C15 C14 Tb2 83.2(10) . .
C13 C14 Tb2 87.8(10) . .
C34 C14 Tb2 65.6(9) . .
C15 C14 Tb5 74.2(10) . .
C13 C14 Tb5 93.0(10) . .
C34 C14 Tb5 69.2(9) . .
C15 C14 Tb3 92.7(11) . 6_565
C13 C14 Tb3 82.5(10) . 6_565
C34 C14 Tb3 62.3(9) . 6_565
C14 C15 C36 108.0(12) . .
C14 C15 C16 123.8(13) . .
C36 C15 C16 121.5(12) . .
C14 C15 Tb5 75.8(10) . .
C36 C15 Tb5 65.3(10) . .
C16 C15 Tb5 100.9(11) . .
C14 C15 Tb2 67.3(9) . .
C36 C15 Tb2 69.9(9) . .
C16 C15 Tb2 104.9(11) . .
C17 C16 C15 120.8(11) . .
C17 C16 C3 115.3(11) . .
C15 C16 C3 112.1(12) . .
C18 C17 C16 105.4(11) . .
C18 C17 C38 127.2(13) . .
C16 C17 C38 118.7(11) . .
C17 C18 C19 121.6(11) . .
C17 C18 C4 107.7(10) . .
C19 C18 C4 120.8(11) . .
C17 C18 Tb4 94.3(10) . 6_565
C19 C18 Tb4 60.6(8) . 6_565
C4 C18 Tb4 86.8(8) . 6_565
C20 C19 C18 120.6(11) . .
C20 C19 C40 114.7(10) . .
C18 C19 C40 115.8(10) . .
C20 C19 Tb4 77.4(10) . 6_565
C18 C19 Tb4 87.6(10) . 6_565
C40 C19 Tb4 74.7(9) . 6_565
C20 C19 Tb1 68.1(8) . .
C18 C19 Tb1 94.2(9) . .
C40 C19 Tb1 77.9(8) . .
C20 C19 Tb4 61.4(8) . .
C18 C19 Tb4 97.1(9) . .
C40 C19 Tb4 82.2(9) . .
C19 C20 C43 124.0(10) . .
C19 C20 C21 117.7(10) . .
C43 C20 C21 105.6(9) . .
C19 C20 Tb1 79.8(9) . .
C43 C20 Tb1 73.1(7) . .
C21 C20 Tb1 81.5(7) . .
C19 C20 Tb4 69.1(10) . 6_565
C43 C20 Tb4 81.6(9) . 6_565
C21 C20 Tb4 85.3(7) . 6_565
C19 C20 Tb4 90.0(10) . .
C43 C20 Tb4 67.2(7) . .
C21 C20 Tb4 75.8(7) . .
C22 C21 C20 106.6(8) . .
C22 C21 C5 122.8(9) . .
C20 C21 C5 121.5(9) . .
C22 C21 Tb4 73.7(9) . .
C20 C21 Tb4 71.6(7) . .
C5 C21 Tb4 92.9(7) . .
C22 C21 Tb1 83.6(7) . .
C20 C21 Tb1 65.5(6) . .
C5 C21 Tb1 89.4(6) . .
C22 C21 Tb4 93.1(9) . 6_565
C20 C21 Tb4 63.0(6) . 6_565
C5 C21 Tb4 83.7(7) . 6_565
C21 C22 C44 113.1(10) . .
C21 C22 C23 120.3(9) . .
C44 C22 C23 119.4(10) . .
C21 C22 Tb4 75.5(8) . .
C44 C22 Tb4 67.4(9) . .
C23 C22 Tb4 99.9(9) . .
C21 C22 Tb1 67.5(7) . .
C44 C22 Tb1 70.1(9) . .
C23 C22 Tb1 105.7(8) . .
C24 C23 C7 108.1(9) . .
C24 C23 C22 123.1(10) . .
C7 C23 C22 117.1(9) . .
C25 C24 C23 110.9(9) . .
C25 C24 C46 122.2(9) . .
C23 C24 C46 118.2(10) . .
C24 C25 C26 125.4(10) . .
C24 C25 C8 107.3(10) . .
C26 C25 C8 117.6(10) . .
C24 C25 Tb5 94.6(8) . 6_565
C26 C25 Tb5 58.6(7) . 6_565
C8 C25 Tb5 89.1(8) . 6_565
C27 C26 C25 120.9(11) . .
C27 C26 C48 118.2(10) . .
C25 C26 C48 112.0(9) . .
C27 C26 Tb5 77.2(10) . 6_565
C25 C26 Tb5 92.7(9) . 6_565
C48 C26 Tb5 70.4(9) . 6_565
C27 C26 Tb2 68.5(8) . 6_565
C25 C26 Tb2 95.3(8) . 6_565
C48 C26 Tb2 77.4(8) . 6_565
C27 C26 Tb3 61.5(8) . .
C25 C26 Tb3 98.2(8) . .
C48 C26 Tb3 82.3(8) . .
C26 C27 C51 122.5(11) . .
C26 C27 C28 118.2(11) . .
C51 C27 C28 107.2(9) . .
C26 C27 Tb2 80.2(8) . 6_565
C51 C27 Tb2 71.3(8) . 6_565
C28 C27 Tb2 83.5(8) . 6_565
C26 C27 Tb3 90.3(10) . .
C51 C27 Tb3 65.8(8) . .
C28 C27 Tb3 77.8(8) . .
C26 C27 Tb5 71.5(9) . 6_565
C51 C27 Tb5 75.3(8) . 6_565
C28 C27 Tb5 89.8(9) . 6_565
C29 C28 C9 120.6(10) . .
C29 C28 C27 106.3(9) . .
C9 C28 C27 121.6(10) . .
C29 C28 Tb3 72.5(8) . .
C9 C28 Tb3 91.5(8) . .
C27 C28 Tb3 70.3(8) . .
C29 C28 Tb2 81.9(8) . 6_565
C9 C28 Tb2 88.3(8) . 6_565
C27 C28 Tb2 64.7(7) . 6_565
C29 C28 Tb5 88.5(8) . 6_565
C9 C28 Tb5 86.0(8) . 6_565
C27 C28 Tb5 61.1(7) . 6_565
C28 C29 C52 112.9(10) . .
C28 C29 C30 123.9(10) . .
C52 C29 C30 116.3(10) . .
C28 C29 Tb3 77.6(8) . .
C52 C29 Tb3 65.8(8) . .
C30 C29 Tb3 99.2(9) . .
C28 C29 Tb2 70.1(7) . 6_565
C52 C29 Tb2 68.5(8) . 6_565
C30 C29 Tb2 104.8(9) . 6_565
C31 C30 C11 110.6(10) . .
C31 C30 C29 126.2(10) . .
C11 C30 C29 112.7(11) . .
C32 C31 C30 110.5(9) . .
C32 C31 C54 123.2(11) . .
C30 C31 C54 114.9(10) . .
C31 C32 C33 125.8(12) . .
C31 C32 C12 106.2(10) . .
C33 C32 C12 119.9(12) . .
C31 C32 Tb3 99.4(10) . 6_565
C33 C32 Tb3 60.8(10) . 6_565
C12 C32 Tb3 85.1(9) . 6_565
C31 C32 Tb2 105.7(10) . .
C33 C32 Tb2 58.6(10) . .
C12 C32 Tb2 81.8(9) . .
C34 C33 C32 119.6(12) . .
C34 C33 C56 119.7(13) . .
C32 C33 C56 111.5(12) . .
C34 C33 Tb3 75.8(12) . 6_565
C32 C33 Tb3 86.7(12) . 6_565
C56 C33 Tb3 77.5(10) . 6_565
C34 C33 Tb2 66.5(11) . .
C32 C33 Tb2 92.7(12) . .
C56 C33 Tb2 81.9(10) . .
C34 C33 Tb5 61.8(11) . .
C32 C33 Tb5 97.5(12) . .
C56 C33 Tb5 82.8(10) . .
C33 C34 C35 120.8(13) . .
C33 C34 C14 120.0(12) . .
C35 C34 C14 106.7(11) . .
C33 C34 Tb2 80.9(12) . .
C35 C34 Tb2 73.0(10) . .
C14 C34 Tb2 80.4(9) . .
C33 C34 Tb3 70.0(12) . 6_565
C35 C34 Tb3 80.6(11) . 6_565
C14 C34 Tb3 85.2(10) . 6_565
C33 C34 Tb5 89.3(13) . .
C35 C34 Tb5 65.6(10) . .
C14 C34 Tb5 78.5(9) . .
C34 C35 C36 105.1(11) . .
C34 C35 C58 121.0(12) . .
C36 C35 C58 120.4(12) . .
C34 C35 Tb5 80.5(11) . .
C36 C35 Tb5 75.2(10) . .
C58 C35 Tb5 77.4(9) . .
C34 C35 Tb2 71.9(10) . .
C36 C35 Tb2 83.0(9) . .
C58 C35 Tb2 78.2(9) . .
C34 C35 Tb3 66.2(10) . 6_565
C36 C35 Tb3 91.8(10) . 6_565
C58 C35 Tb3 76.3(8) . 6_565
C15 C36 C37 117.9(12) . .
C15 C36 C35 110.5(12) . .
C37 C36 C35 121.0(13) . .
C15 C36 Tb5 83.2(11) . .
C37 C36 Tb5 84.4(12) . .
C35 C36 Tb5 69.7(9) . .
C15 C36 Tb2 80.3(10) . .
C37 C36 Tb2 92.5(12) . .
C35 C36 Tb2 64.1(8) . .
C36 C37 C38 123.6(13) . .
C36 C37 C60 120.0(13) . .
C38 C37 C60 110.7(13) . .
C36 C37 Tb5 64.4(11) . .
C38 C37 Tb5 102.3(15) . .
C60 C37 Tb5 82.1(10) . .
C39 C38 C37 129.9(15) . .
C39 C38 C17 106.3(12) . .
C37 C38 C17 116.9(13) . .
C38 C39 C62 115.0(12) . .
C38 C39 C40 131.5(12) . .
C62 C39 C40 103.3(10) . .
C38 C39 Tb4 93.7(11) . 6_565
C62 C39 Tb4 88.5(8) . 6_565
C40 C39 Tb4 57.5(8) . 6_565
C41 C40 C39 110.3(9) . .
C41 C40 C19 123.1(11) . .
C39 C40 C19 116.8(10) . .
C41 C40 Tb4 78.5(9) . 6_565
C39 C40 Tb4 92.4(10) . 6_565
C19 C40 Tb4 69.8(8) . 6_565
C41 C40 Tb1 72.2(8) . .
C39 C40 Tb1 100.1(9) . .
C19 C40 Tb1 70.0(8) . .
C42 C41 C40 119.3(10) . .
C42 C41 C63 124.4(10) . .
C40 C41 C63 105.7(9) . .
C42 C41 Tb4 77.7(10) . 6_565
C40 C41 Tb4 68.3(9) . 6_565
C63 C41 Tb4 91.5(8) . 6_565
C42 C41 Tb1 67.9(8) . .
C40 C41 Tb1 76.6(8) . .
C63 C41 Tb1 94.9(8) . .
C42 C41 Tb4 60.4(9) . .
C40 C41 Tb4 83.5(8) . .
C63 C41 Tb4 97.0(8) . .
C41 C42 C66 115.2(10) . .
C41 C42 C43 119.3(9) . .
C66 C42 C43 116.8(9) . .
C41 C42 Tb1 80.4(8) . .
C66 C42 Tb1 88.9(8) . .
C43 C42 Tb1 71.5(7) . .
C41 C42 Tb4 90.7(10) . .
C66 C42 Tb4 81.8(9) . .
C43 C42 Tb4 68.5(7) . .
C41 C42 Tb4 71.2(9) . 6_565
C66 C42 Tb4 95.4(9) . 6_565
C43 C42 Tb4 75.0(7) . 6_565
C20 C43 C44 110.0(9) . .
C20 C43 C42 118.9(10) . .
C44 C43 C42 116.0(10) . .
C20 C43 Tb4 79.5(8) . .
C44 C43 Tb4 73.6(10) . .
C42 C43 Tb4 77.3(8) . .
C20 C43 Tb1 72.8(7) . .
C44 C43 Tb1 84.3(9) . .
C42 C43 Tb1 74.1(7) . .
C20 C43 Tb4 66.3(7) . 6_565
C44 C43 Tb4 92.7(10) . 6_565
C42 C43 Tb4 73.3(7) . 6_565
C45 C44 C22 117.1(11) . .
C45 C44 C43 130.0(12) . .
C22 C44 C43 104.3(10) . .
C45 C44 Tb4 88.0(11) . .
C22 C44 Tb4 80.6(9) . .
C43 C44 Tb4 71.6(9) . .
C45 C44 Tb1 95.2(10) . .
C22 C44 Tb1 81.0(9) . .
C43 C44 Tb1 63.7(8) . .
C46 C45 C44 126.5(12) . .
C46 C45 C67 116.2(12) . .
C44 C45 C67 109.8(11) . .
C46 C45 Tb4 100.7(10) . .
C44 C45 Tb4 61.8(9) . .
C67 C45 Tb4 79.8(8) . .
C45 C46 C47 124.1(12) . .
C45 C46 C24 115.4(11) . .
C47 C46 C24 113.9(10) . .
C69 C47 C46 118.3(12) . .
C69 C47 C48 108.9(11) . .
C46 C47 C48 123.5(10) . .
C69 C47 Tb5 84.9(9) . 6_565
C46 C47 Tb5 96.6(10) . 6_565
C48 C47 Tb5 57.6(8) . 6_565
C49 C48 C26 119.3(11) . .
C49 C48 C47 108.6(10) . .
C26 C48 C47 122.8(10) . .
C49 C48 Tb5 70.9(8) . 6_565
C26 C48 Tb5 76.2(9) . 6_565
C47 C48 Tb5 92.8(10) . 6_565
C49 C48 Tb2 69.7(8) . 6_565
C26 C48 Tb2 71.4(8) . 6_565
C47 C48 Tb2 100.1(9) . 6_565
C50 C49 C48 122.8(10) . .
C50 C49 C70 125.3(11) . .
C48 C49 C70 102.4(9) . .
C50 C49 Tb5 77.1(10) . 6_565
C48 C49 Tb5 75.0(8) . 6_565
C70 C49 Tb5 87.9(10) . 6_565
C50 C49 Tb2 68.6(8) . 6_565
C48 C49 Tb2 79.1(8) . 6_565
C70 C49 Tb2 94.5(9) . 6_565
C50 C49 Tb3 61.0(8) . .
C48 C49 Tb3 85.5(8) . .
C70 C49 Tb3 97.6(9) . .
C49 C50 C73 117.1(11) . .
C49 C50 C51 117.3(10) . .
C73 C50 C51 116.0(11) . .
C49 C50 Tb2 79.4(9) . 6_565
C73 C50 Tb2 87.4(9) . 6_565
C51 C50 Tb2 72.3(8) . 6_565
C49 C50 Tb3 89.7(10) . .
C73 C50 Tb3 80.9(9) . .
C51 C50 Tb3 68.5(8) . .
C49 C50 Tb5 69.9(9) . 6_565
C73 C50 Tb5 90.3(10) . 6_565
C51 C50 Tb5 79.1(9) . 6_565
C27 C51 C52 107.7(9) . .
C27 C51 C50 119.6(10) . .
C52 C51 C50 118.2(10) . .
C27 C51 Tb3 80.9(8) . .
C52 C51 Tb3 73.4(9) . .
C50 C51 Tb3 77.2(9) . .
C27 C51 Tb2 74.9(8) . 6_565
C52 C51 Tb2 83.9(8) . 6_565
C50 C51 Tb2 73.4(8) . 6_565
C27 C51 Tb5 73.1(8) . 6_565
C52 C51 Tb5 92.1(9) . 6_565
C50 C51 Tb5 68.4(8) . 6_565
C53 C52 C29 120.7(11) . .
C53 C52 C51 125.5(10) . .
C29 C52 C51 105.6(10) . .
C53 C52 Tb3 87.0(9) . .
C29 C52 Tb3 82.3(9) . .
C51 C52 Tb3 71.6(9) . .
C53 C52 Tb2 93.5(9) . 6_565
C29 C52 Tb2 82.9(9) . 6_565
C51 C52 Tb2 64.0(7) . 6_565
C54 C53 C52 122.3(11) . .
C54 C53 C74 115.1(10) . .
C52 C53 C74 114.5(10) . .
C54 C53 Tb3 100.1(9) . .
C52 C53 Tb3 62.4(8) . .
C74 C53 Tb3 79.7(8) . .
C53 C54 C55 123.6(11) . .
C53 C54 C31 119.2(11) . .
C55 C54 C31 111.1(12) . .
C54 C55 C76 117.7(11) . .
C54 C55 C56 126.5(12) . .
C76 C55 C56 106.5(10) . .
C54 C55 Tb3 93.1(9) . 6_565
C76 C55 Tb3 91.0(9) . 6_565
C56 C55 Tb3 56.2(7) . 6_565
C57 C56 C55 111.1(10) . .
C57 C56 C33 117.7(11) . .
C55 C56 C33 121.2(11) . .
C57 C56 Tb3 77.5(10) . 6_565
C55 C56 Tb3 94.7(9) . 6_565
C33 C56 Tb3 67.3(10) . 6_565
C57 C56 Tb2 72.0(9) . .
C55 C56 Tb2 101.7(9) . .
C33 C56 Tb2 66.5(9) . .
C58 C57 C56 124.1(12) . .
C58 C57 C77 125.2(12) . .
C56 C57 C77 101.5(10) . .
C58 C57 Tb3 77.7(10) . 6_565
C56 C57 Tb3 69.6(9) . 6_565
C77 C57 Tb3 93.9(10) . 6_565
C58 C57 Tb2 68.2(9) . .
C56 C57 Tb2 77.5(9) . .
C77 C57 Tb2 97.9(11) . .
C58 C57 Tb5 61.4(9) . .
C56 C57 Tb5 85.6(10) . .
C77 C57 Tb5 98.1(11) . .
C57 C58 C59 117.9(11) . .
C57 C58 C35 116.4(11) . .
C59 C58 C35 114.9(10) . .
C57 C58 Tb5 88.8(11) . .
C59 C58 Tb5 80.2(9) . .
C35 C58 Tb5 67.8(8) . .
C57 C58 Tb2 80.7(10) . .
C59 C58 Tb2 88.6(8) . .
C35 C58 Tb2 67.6(8) . .
C57 C58 Tb3 71.2(10) . 6_565
C59 C58 Tb3 94.7(9) . 6_565
C35 C58 Tb3 71.7(8) . 6_565
C60 C59 C58 127.0(10) . .
C60 C59 C79 110.3(9) . .
C58 C59 C79 115.4(10) . .
C60 C59 Tb5 85.0(8) . .
C58 C59 Tb5 67.7(9) . .
C79 C59 Tb5 92.8(10) . .
C60 C59 Tb2 92.1(8) . .
C58 C59 Tb2 61.7(7) . .
C79 C59 Tb2 91.8(10) . .
C59 C60 C61 109.6(9) . .
C59 C60 C37 115.9(10) . .
C61 C60 C37 122.7(11) . .
C59 C60 Tb5 66.3(7) . .
C61 C60 Tb5 104.0(8) . .
C37 C60 Tb5 67.3(9) . .
C60 C61 C62 119.3(9) . .
C60 C61 C80 106.8(9) . .
C62 C61 C80 122.0(10) . .
C63 C62 C39 114.1(10) . .
C63 C62 C61 115.6(9) . .
C39 C62 C61 121.9(10) . .
C62 C63 C64 123.2(10) . .
C62 C63 C41 106.1(9) . .
C64 C63 C41 120.2(10) . .
C62 C63 Tb4 84.7(9) . 6_565
C64 C63 Tb4 91.8(9) . 6_565
C41 C63 Tb4 59.3(7) . 6_565
C65 C64 C81 121.1(10) . .
C65 C64 C63 113.1(10) . .
C81 C64 C63 119.7(9) . .
C64 C65 C86 121.2(9) . .
C64 C65 C66 127.5(11) . .
C86 C65 C66 103.5(9) . .
C67 C66 C42 122.1(10) . .
C67 C66 C65 111.6(10) . .
C42 C66 C65 118.5(10) . .
C67 C66 Tb4 82.6(10) . .
C42 C66 Tb4 66.8(8) . .
C65 C66 Tb4 94.8(8) . .
C67 C66 Tb1 91.9(9) . .
C42 C66 Tb1 60.8(7) . .
C65 C66 Tb1 91.7(8) . .
C66 C67 C68 105.0(10) . .
C66 C67 C45 124.3(11) . .
C68 C67 C45 119.6(10) . .
C66 C67 Tb4 68.9(9) . .
C68 C67 Tb4 102.8(9) . .
C45 C67 Tb4 70.1(8) . .
C67 C68 C69 120.3(10) . .
C67 C68 C86 112.4(10) . .
C69 C68 C86 117.0(10) . .
C70 C69 C47 106.8(10) . .
C70 C69 C68 122.6(11) . .
C47 C69 C68 121.1(11) . .
C69 C70 C49 113.2(10) . .
C69 C70 C71 119.8(11) . .
C49 C70 C71 117.5(11) . .
C69 C70 Tb5 91.3(10) . 6_565
C49 C70 Tb5 60.6(8) . 6_565
C71 C70 Tb5 86.9(10) . 6_565
C72 C71 C85 117.1(11) . .
C72 C71 C70 116.5(10) . .
C85 C71 C70 119.4(11) . .
C71 C72 C84 123.8(11) . .
C71 C72 C73 126.9(10) . .
C84 C72 C73 104.1(9) . .
C74 C73 C50 123.7(12) . .
C74 C73 C72 111.2(10) . .
C50 C73 C72 116.2(10) . .
C74 C73 Tb3 82.5(10) . .
C50 C73 Tb3 67.2(9) . .
C72 C73 Tb3 92.5(9) . .
C74 C73 Tb2 91.8(9) . 6_565
C50 C73 Tb2 61.7(8) . 6_565
C72 C73 Tb2 88.6(8) . 6_565
C74 C73 Tb5 99.3(10) . 6_565
C50 C73 Tb5 59.9(8) . 6_565
C72 C73 Tb5 82.9(9) . 6_565
C73 C74 C75 105.2(10) . .
C73 C74 C53 121.4(11) . .
C75 C74 C53 123.7(11) . .
C73 C74 Tb3 69.0(9) . .
C75 C74 Tb3 103.6(9) . .
C53 C74 Tb3 69.8(8) . .
C74 C75 C76 115.5(11) . .
C74 C75 C84 113.0(10) . .
C76 C75 C84 119.2(10) . .
C77 C76 C75 119.6(11) . .
C77 C76 C55 108.1(11) . .
C75 C76 C55 124.0(11) . .
C76 C77 C78 120.2(11) . .
C76 C77 C57 112.7(10) . .
C78 C77 C57 116.4(11) . .
C79 C78 C83 115.4(10) . .
C79 C78 C77 116.9(10) . .
C83 C78 C77 121.0(9) . .
C78 C79 C80 125.2(11) . .
C78 C79 C59 127.8(11) . .
C80 C79 C59 101.6(9) . .
C61 C80 C81 122.8(10) . .
C61 C80 C79 111.4(9) . .
C81 C80 C79 117.6(10) . .
C80 C81 C64 115.3(9) . .
C80 C81 C82 121.3(9) . .
C64 C81 C82 118.4(9) . .
C85 C82 C81 120.2(7) . .
C85 C82 C83 122.4(7) . .
C81 C82 C83 114.8(7) . .
C84 C83 C78 115.2(8) . .
C84 C83 C82 114.7(9) . .
C78 C83 C82 125.2(8) . .
C83 C84 C75 123.7(9) . .
C83 C84 C72 121.3(10) . .
C75 C84 C72 105.6(8) . .
C86 C85 C71 116.2(10) . .
C86 C85 C82 118.2(8) . .
C71 C85 C82 120.1(9) . .
C68 C86 C85 124.5(10) . .
C68 C86 C65 107.0(9) . .
C85 C86 C65 120.7(9) . .
N4 Ni1 N2 178.2(2) . .
N4 Ni1 N3 89.85(11) . 6_565
N2 Ni1 N3 90.11(11) . 6_565
N4 Ni1 N3 89.86(11) . .
N2 Ni1 N3 90.11(11) . .
N3 Ni1 N3 177.7(2) 6_565 .
C89 N2 C89 104.7(5) . 6_565
C89 N2 Ni1 127.6(3) . .
C89 N2 Ni1 127.6(3) 6_565 .
C94 N3 C91 103.7(4) . .
C94 N3 Ni1 128.4(3) . .
C91 N3 Ni1 127.9(3) . .
C96 N4 C96 103.9(5) . 6_565
C96 N4 Ni1 128.0(3) . .
C96 N4 Ni1 128.0(3) 6_565 .
C88 C87 C104 113.3(4) . .
C88 C87 H87A 108.9 . .
C104 C87 H87A 108.9 . .
C88 C87 H87B 108.9 . .
C104 C87 H87B 108.9 . .
H87A C87 H87B 107.7 . .
C88 C88 C89 106.6(3) 6_565 .
C88 C88 C87 128.8(3) 6_565 .
C89 C88 C87 124.5(4) . .
C90 C89 N2 125.4(4) . .
C90 C89 C88 123.6(4) . .
N2 C89 C88 111.0(4) . .
C91 C90 C89 124.4(4) . .
C91 C90 H90 117.8 . .
C89 C90 H90 117.8 . .
C90 C91 N3 124.6(4) . .
C90 C91 C92 123.6(4) . .
N3 C91 C92 111.9(4) . .
C93 C92 C91 106.2(4) . .
C93 C92 C102 128.6(4) . .
C91 C92 C102 125.3(4) . .
C92 C93 C94 106.3(4) . .
C92 C93 C100 128.6(5) . .
C94 C93 C100 125.1(4) . .
N3 C94 C95 124.1(4) . .
N3 C94 C93 112.0(4) . .
C95 C94 C93 123.9(4) . .
C96 C95 C94 124.7(4) . .
C96 C95 H95 117.6 . .
C94 C95 H95 117.6 . .
C95 C96 N4 124.9(4) . .
C95 C96 C97 123.4(4) . .
N4 C96 C97 111.7(4) . .
C97 C97 C96 106.3(3) 6_565 .
C97 C97 C98 128.9(3) 6_565 .
C96 C97 C98 124.6(4) . .
C97 C98 C99 112.0(4) . .
C97 C98 H98A 109.2 . .
C99 C98 H98A 109.2 . .
C97 C98 H98B 109.2 . .
C99 C98 H98B 109.2 . .
H98A C98 H98B 107.9 . .
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 . .
C93 C100 C101 113.5(4) . .
C93 C100 H10I 108.9 . .
C101 C100 H10I 108.9 . .
C93 C100 H10J 108.9 . .
C101 C100 H10J 108.9 . .
H10I C100 H10J 107.7 . .
C100 C101 H10K 109.5 . .
C100 C101 H10L 109.5 . .
H10K C101 H10L 109.5 . .
C100 C101 H10M 109.5 . .
H10K C101 H10M 109.5 . .
H10L C101 H10M 109.5 . .
C92 C102 C103 113.5(4) . .
C92 C102 H10D 108.9 . .
C103 C102 H10D 108.9 . .
C92 C102 H10E 108.9 . .
C103 C102 H10E 108.9 . .
H10D C102 H10E 107.7 . .
C102 C103 H10F 109.5 . .
C102 C103 H10G 109.5 . .
H10F C103 H10G 109.5 . .
C102 C103 H10H 109.5 . .
H10F C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
C87 C104 H10A 109.5 . .
C87 C104 H10B 109.5 . .
H10A C104 H10B 109.5 . .
C87 C104 H10C 109.5 . .
H10A C104 H10C 109.5 . .
H10B C104 H10C 109.5 . .
C110 C105 C106 120.5(7) . .
C110 C105 H105 119.8 . .
C106 C105 H105 119.8 . .
C107 C106 C105 119.0(7) . .
C107 C106 H106 120.5 . .
C105 C106 H106 120.5 . .
C108 C107 C106 120.3(8) . .
C108 C107 H107 119.8 . .
C106 C107 H107 119.8 . .
C107 C108 C109 120.3(8) . .
C107 C108 H108 119.9 . .
C109 C108 H108 119.9 . .
C110 C109 C108 119.8(8) . .
C110 C109 H109 120.1 . .
C108 C109 H109 120.1 . .
C109 C110 C105 120.1(8) . .
C109 C110 H110 119.9 . .
C105 C110 H110 119.9 . .
C112 C111 C116 120.0 . .
C112 C111 H111 120.0 . .
C116 C111 H111 120.0 . .
C113 C112 C111 120.0 . .
C113 C112 H112 120.0 . .
C111 C112 H112 120.0 . .
C114 C113 C112 120.0 . .
C114 C113 H113 120.0 . .
C112 C113 H113 120.0 . .
C113 C114 C115 120.0 . .
C113 C114 H114 120.0 . .
C115 C114 H114 120.0 . .
C116 C115 C114 120.0 . .
C116 C115 H115 120.0 . .
C114 C115 H115 120.0 . .
C115 C116 C111 120.0 . .
C115 C116 H116 120.0 . .
C111 C116 H116 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 N1 2.158(6) .
Tb1 C20 2.454(13) 6_565
Tb1 C20 2.454(13) .
Tb1 C43 2.458(12) 6_565
Tb1 C43 2.458(12) .
Tb1 C42 2.492(13) .
Tb1 C42 2.492(13) 6_565
Tb1 C19 2.603(16) .
Tb1 C19 2.603(16) 6_565
Tb1 C41 2.653(13) 6_565
Tb1 C41 2.653(13) .
Tb2 N1 2.159(3) .
Tb2 C34 2.398(19) .
Tb2 C35 2.413(16) .
Tb2 C51 2.469(13) 6_565
Tb2 C50 2.484(16) 6_565
Tb2 C27 2.517(14) 6_565
Tb2 C58 2.554(14) .
Tb2 C33 2.58(2) .
Tb2 C14 2.596(14) .
Tb2 C49 2.623(14) 6_565
Tb2 C36 2.662(15) .
Tb3 N1 2.165(7) .
Tb3 C33 2.36(2) 6_565
Tb3 C51 2.413(14) .
Tb3 C34 2.43(2) 6_565
Tb3 C52 2.436(19) .
Tb3 C56 2.494(17) 6_565
Tb3 C50 2.529(18) .
Tb3 C57 2.598(19) 6_565
Tb3 C27 2.611(16) .
Tb3 C35 2.621(19) 6_565
Tb4 N1 2.148(7) .
Tb4 C19 2.383(19) 6_565
Tb4 C43 2.420(13) .
Tb4 C44 2.45(2) .
Tb4 C40 2.449(18) 6_565
Tb4 C20 2.490(14) 6_565
Tb4 C42 2.538(15) .
Tb4 C20 2.582(16) .
Tb4 C41 2.584(14) 6_565
Tb4 C22 2.616(18) .
Tb4 C21 2.638(12) .
Tb5 Tb3 0.87(4) 6_565
Tb5 N1 2.151(7) .
Tb5 C35 2.373(17) .
Tb5 C49 2.439(15) 6_565
Tb5 C36 2.447(18) .
Tb5 C48 2.493(18) 6_565
Tb5 C58 2.502(15) .
Tb5 C50 2.531(18) 6_565
Tb5 C34 2.57(2) .
Tb5 C26 2.570(15) 6_565
Tb5 C27 2.643(19) 6_565
Tb5 C59 2.666(17) .
N1 Tb4 2.148(7) 6_565
N1 Tb5 2.151(7) 6_565
N1 Tb2 2.159(3) 6_565
N1 Tb3 2.165(7) 6_565
C1 C2 1.472(10) .
C1 C10 1.477(9) .
C1 C6 1.489(9) .
C2 C3 1.418(10) .
C2 C13 1.446(10) .
C3 C16 1.422(10) .
C3 C4 1.462(11) .
C4 C5 1.375(10) .
C4 C18 1.495(11) .
C5 C6 1.450(10) .
C5 C21 1.470(10) .
C5 Tb4 3.002(11) 6_565
C6 C7 1.426(9) .
C7 C23 1.412(9) .
C7 C8 1.471(10) .
C8 C9 1.361(11) .
C8 C25 1.478(10) .
C9 C10 1.436(10) .
C9 C28 1.465(10) .
C10 C11 1.421(9) .
C11 C30 1.413(10) .
C11 C12 1.467(11) .
C12 C13 1.360(11) .
C12 C32 1.500(11) .
C12 Tb3 2.97(2) 6_565
C13 C14 1.466(10) .
C13 Tb3 2.93(2) 6_565
C14 C15 1.385(10) .
C14 C34 1.471(10) .
C14 Tb3 2.734(15) 6_565
C15 C36 1.408(11) .
C15 C16 1.418(10) .
C16 C17 1.408(10) .
C17 C18 1.398(10) .
C17 C38 1.497(11) .
C18 C19 1.441(11) .
C18 Tb4 2.73(2) 6_565
C19 C20 1.408(11) .
C19 C40 1.473(11) .
C19 Tb4 2.383(19) 6_565
C20 C43 1.444(10) .
C20 C21 1.469(10) .
C20 Tb4 2.490(14) 6_565
C21 C22 1.394(10) .
C21 Tb4 2.785(14) 6_565
C22 C44 1.405(11) .
C22 C23 1.413(10) .
C23 C24 1.395(9) .
C24 C25 1.391(10) .
C24 C46 1.480(10) .
C25 C26 1.449(11) .
C25 Tb5 3.008(15) 6_565
C26 C27 1.406(11) .
C26 C48 1.457(10) .
C26 Tb5 2.570(15) 6_565
C26 Tb2 2.667(14) 6_565
C27 C51 1.449(10) .
C27 C28 1.466(10) .
C27 Tb2 2.517(14) 6_565
C27 Tb5 2.643(19) 6_565
C28 C29 1.383(10) .
C28 Tb2 2.766(13) 6_565
C28 Tb5 3.02(2) 6_565
C29 C52 1.408(10) .
C29 C30 1.419(10) .
C29 Tb2 2.913(13) 6_565
C30 C31 1.394(9) .
C31 C32 1.387(10) .
C31 C54 1.486(10) .
C32 C33 1.450(11) .
C32 Tb3 2.69(2) 6_565
C33 C34 1.410(12) .
C33 C56 1.473(11) .
C33 Tb3 2.36(2) 6_565
C34 C35 1.454(11) .
C34 Tb3 2.43(2) 6_565
C35 C36 1.458(11) .
C35 C58 1.464(10) .
C35 Tb3 2.621(19) 6_565
C36 C37 1.409(12) .
C37 C38 1.411(18) .
C37 C60 1.489(10) .
C38 C39 1.406(13) .
C39 C62 1.412(10) .
C39 C40 1.457(11) .
C39 Tb4 2.90(2) 6_565
C40 C41 1.445(10) .
C40 Tb4 2.449(18) 6_565
C41 C42 1.411(11) .
C41 C63 1.469(10) .
C41 Tb4 2.584(14) 6_565
C42 C66 1.440(11) .
C42 C43 1.463(10) .
C42 Tb4 2.668(18) 6_565
C43 C44 1.457(11) .
C43 Tb4 2.690(18) 6_565
C44 C45 1.395(12) .
C45 C46 1.392(17) .
C45 C67 1.478(11) .
C46 C47 1.398(12) .
C47 C69 1.395(10) .
C47 C48 1.458(11) .
C47 Tb5 2.95(2) 6_565
C48 C49 1.448(10) .
C48 Tb5 2.492(18) 6_565
C48 Tb2 2.746(15) 6_565
C49 C50 1.415(11) .
C49 C70 1.463(10) .
C49 Tb5 2.439(15) 6_565
C49 Tb2 2.622(14) 6_565
C50 C73 1.451(11) .
C50 C51 1.462(10) .
C50 Tb2 2.484(16) 6_565
C50 Tb5 2.531(18) 6_565
C51 C52 1.458(11) .
C51 Tb2 2.469(13) 6_565
C51 Tb5 2.67(2) 6_565
C52 C53 1.400(12) .
C52 Tb2 2.731(15) 6_565
C53 C54 1.395(17) .
C53 C74 1.484(10) .
C54 C55 1.401(12) .
C55 C76 1.413(11) .
C55 C56 1.460(11) .
C55 Tb3 2.99(2) 6_565
C56 C57 1.448(11) .
C56 Tb3 2.494(17) 6_565
C57 C58 1.418(11) .
C57 C77 1.472(11) .
C57 Tb3 2.598(19) 6_565
C58 C59 1.437(11) .
C58 Tb3 2.682(18) 6_565
C59 C60 1.398(10) .
C59 C79 1.486(11) .
C60 C61 1.409(9) .
C61 C62 1.420(10) .
C61 C80 1.423(10) .
C62 C63 1.391(10) .
C63 C64 1.467(10) .
C63 Tb4 3.006(15) 6_565
C64 C65 1.364(10) .
C64 C81 1.446(10) .
C65 C86 1.457(10) .
C65 C66 1.483(10) .
C66 C67 1.397(10) .
C67 C68 1.400(10) .
C68 C69 1.406(10) .
C68 C86 1.416(10) .
C69 C70 1.378(10) .
C70 C71 1.463(11) .
C70 Tb5 2.80(2) 6_565
C71 C72 1.373(11) .
C71 C85 1.445(10) .
C72 C84 1.466(10) .
C72 C73 1.487(11) .
C73 C74 1.387(10) .
C73 Tb2 2.820(15) 6_565
C73 Tb5 2.925(18) 6_565
C74 C75 1.397(10) .
C75 C76 1.410(10) .
C75 C84 1.423(10) .
C76 C77 1.390(10) .
C77 C78 1.462(10) .
C78 C79 1.361(11) .
C78 C83 1.434(10) .
C79 C80 1.473(10) .
C80 C81 1.423(9) .
C81 C82 1.466(9) .
C82 C85 1.457(9) .
C82 C83 1.474(8) .
C83 C84 1.422(9) .
C85 C86 1.417(9) .
Ni1 N4 1.957(5) .
Ni1 N2 1.959(5) .
Ni1 N3 1.965(4) 6_565
Ni1 N3 1.965(4) .
N2 C89 1.379(5) .
N2 C89 1.379(5) 6_565
N3 C94 1.378(6) .
N3 C91 1.385(6) .
N4 C96 1.377(6) .
N4 C96 1.377(6) 6_565
C87 C88 1.495(6) .
C87 C104 1.534(7) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 C88 1.354(9) 6_565
C88 C89 1.450(6) .
C89 C90 1.377(7) .
C90 C91 1.373(6) .
C90 H90 0.9500 .
C91 C92 1.439(7) .
C92 C93 1.368(6) .
C92 C102 1.497(7) .
C93 C94 1.440(7) .
C93 C100 1.501(6) .
C94 C95 1.380(6) .
C95 C96 1.375(7) .
C95 H95 0.9500 .
C96 C97 1.443(6) .
C97 C97 1.355(10) 6_565
C97 C98 1.499(6) .
C98 C99 1.534(7) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 C101 1.524(7) .
C100 H10I 0.9900 .
C100 H10J 0.9900 .
C101 H10K 0.9800 .
C101 H10L 0.9800 .
C101 H10M 0.9800 .
C102 C103 1.535(7) .
C102 H10D 0.9900 .
C102 H10E 0.9900 .
C103 H10F 0.9800 .
C103 H10G 0.9800 .
C103 H10H 0.9800 .
C104 H10A 0.9800 .
C104 H10B 0.9800 .
C104 H10C 0.9800 .
C105 C110 1.384(11) .
C105 C106 1.390(11) .
C105 H105 0.9500 .
C106 C107 1.384(11) .
C106 H106 0.9500 .
C107 C108 1.379(12) .
C107 H107 0.9500 .
C108 C109 1.386(12) .
C108 H108 0.9500 .
C109 C110 1.371(12) .
C109 H109 0.9500 .
C110 H110 0.9500 .
C111 C112 1.3900 .
C111 C116 1.3900 .
C111 H111 0.9500 .
C112 C113 1.3900 .
C112 H112 0.9500 .
C113 C114 1.3900 .
C113 H113 0.9500 .
C114 C115 1.3900 .
C114 H114 0.9500 .
C115 C116 1.3900 .
C115 H115 0.9500 .
C116 H116 0.9500 .
