#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:05:44 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178884 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/13/4111327.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_4111327
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         'Tb3N, C80, C36 H44 N4 Ni, 2(C6 H6)'
_chemical_formula_sum            'C128 H56 N5 Ni Tb3'
_chemical_formula_weight         2199.25
_chemical_name_common            Tb3N@C80(D5h).NiOEP.2benzene
_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                 95.438(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2505(7)
_cell_length_b                   15.1262(4)
_cell_length_c                   19.7335(5)
_cell_measurement_reflns_used    5350
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.5
_cell_volume                     7503.2(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII'
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50410
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.112
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.798
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         8937
_refine_ls_number_restraints     916
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1173P)²+111.5181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                7078
_reflns_number_total             8937
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja066437si20060906_013212.cif
_cod_data_source_block           cb29
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4111327
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_group
Tb1 Tb 0.76195(3) 0.5000 0.12618(5) 0.0475(4) Uani 0.682(3) 2 d SP 1
Tb2 Tb 0.67183(15) 0.6042(2) 0.23062(19) 0.0348(9) Uani 0.3410(17) 1 d P 1
Tb3 Tb 0.67279(11) 0.37881(15) 0.20638(17) 0.0433(6) Uani 0.3410(17) 1 d P 1
Tb4 Tb 0.7809(2) 0.5000 0.1692(3) 0.0169(15) Uiso 0.0698(18) 2 d SP 2
Tb5 Tb 0.6298(3) 0.5000 0.1393(4) 0.043(2) Uiso 0.0698(18) 2 d SP 2
Tb6 Tb 0.7103(4) 0.5221(6) 0.2900(5) 0.042(3) Uiso 0.0349(9) 1 d P 2
Tb7 Tb 0.7756(3) 0.5341(6) 0.1579(4) 0.0401(19) Uiso 0.0619(17) 1 d P 3
Tb8 Tb 0.7052(7) 0.3704(10) 0.1842(8) 0.112(5) Uiso 0.0619(17) 1 d P 3
Tb9 Tb 0.6531(5) 0.5946(8) 0.2143(7) 0.062(4) Uiso 0.0619(17) 1 d P 3
Tb10 Tb 0.7247(5) 0.5000 0.0943(6) 0.127(4) Uiso 0.124(3) 2 d SP 4
Tb11 Tb 0.6709(4) 0.6113(7) 0.2423(5) 0.013(2) Uiso 0.0621(16) 1 d P 4
Tb12 Tb 0.7043(10) 0.3940(13) 0.2476(10) 0.137(7) Uiso 0.0621(16) 1 d P 4
N1 N 0.7154(4) 0.5000 0.2032(6) 0.059(3) Uani 1 2 d S .
C1 C 0.8093(7) 0.3446(11) 0.0954(8) 0.059(4) Uiso 0.50 1 d PD -1
C2 C 0.7939(6) 0.2876(12) 0.1489(8) 0.059(4) Uiso 0.50 1 d PD -1
C3 C 0.8235(15) 0.320(3) 0.2102(9) 0.125(19) Uiso 0.50 1 d PD -1
C4 C 0.8556(9) 0.3936(12) 0.1925(7) 0.076(6) Uiso 0.50 1 d PD -1
C5 C 0.8481(8) 0.4100(8) 0.1203(8) 0.068(5) Uiso 0.50 1 d PD -1
C6 C 0.8494(7) 0.5000 0.0935(7) 0.086(5) Uiso 1 2 d SD -1
C7 C 0.8132(6) 0.5189(9) 0.0377(8) 0.069(5) Uiso 0.50 1 d PD -1
C8 C 0.7745(6) 0.4495(9) 0.0102(9) 0.065(5) Uiso 0.50 1 d PD -1
C9 C 0.7706(6) 0.3649(12) 0.0378(10) 0.079(6) Uiso 0.50 1 d PD -1
C10 C 0.7199(5) 0.3279(11) 0.0371(8) 0.057(4) Uiso 0.50 1 d PD -1
C11 C 0.7027(5) 0.2660(12) 0.0898(8) 0.054(4) Uiso 0.50 1 d PD -1
C12 C 0.7409(5) 0.2482(13) 0.1436(8) 0.060(4) Uiso 0.50 1 d PD -1
C13 C 0.7171(7) 0.2302(18) 0.2029(8) 0.090(8) Uiso 0.50 1 d PD -1
C14 C 0.7468(6) 0.2583(13) 0.2682(8) 0.060(5) Uiso 0.50 1 d PD -1
C15 C 0.7968(7) 0.2979(14) 0.2706(10) 0.079(6) Uiso 0.50 1 d PD -1
C16 C 0.8122(7) 0.3619(12) 0.3187(10) 0.079(6) Uiso 0.50 1 d PD -1
C17 C 0.8445(8) 0.4411(10) 0.3041(9) 0.071(5) Uiso 0.50 1 d PD -1
C18 C 0.8641(8) 0.4642(10) 0.2431(8) 0.063(5) Uiso 0.50 1 d PD -1
C19 C 0.8678(11) 0.5491(11) 0.2180(8) 0.097(8) Uiso 0.50 1 d PD -1
C20 C 0.8581(8) 0.5645(9) 0.1438(7) 0.060(5) Uiso 0.50 1 d PD -1
C21 C 0.8307(7) 0.6508(12) 0.1390(7) 0.074(5) Uiso 0.50 1 d PD -1
C22 C 0.7898(6) 0.6736(10) 0.0865(7) 0.052(4) Uiso 0.50 1 d PD -1
C23 C 0.7869(5) 0.6061(9) 0.0350(8) 0.053(4) Uiso 0.50 1 d PD -1
C24 C 0.7348(5) 0.5902(9) 0.0018(8) 0.050(4) Uiso 0.50 1 d PD -1
C25 C 0.7248(4) 0.4982(11) -0.0115(7) 0.064(3) Uiso 1 2 d SD -1
C26 C 0.6704(5) 0.4695(8) -0.0109(8) 0.057(4) Uiso 0.50 1 d PD -1
C27 C 0.6722(6) 0.3775(8) 0.0080(7) 0.047(3) Uiso 0.50 1 d PD -1
C28 C 0.6286(5) 0.3456(10) 0.0426(8) 0.051(4) Uiso 0.50 1 d PD -1
C29 C 0.6446(6) 0.2794(15) 0.0924(9) 0.058(6) Uiso 0.50 1 d PD -1
C30 C 0.6242(7) 0.2680(15) 0.1574(7) 0.081(6) Uiso 0.50 1 d PD -1
C31 C 0.6599(6) 0.2365(13) 0.2133(7) 0.065(5) Uiso 0.50 1 d PD -1
C32 C 0.6552(6) 0.2628(14) 0.2822(8) 0.074(6) Uiso 0.50 1 d PD -1
C33 C 0.7069(6) 0.2813(12) 0.3155(8) 0.067(5) Uiso 0.50 1 d PD -1
C34 C 0.7183(5) 0.3520(8) 0.3631(7) 0.042(3) Uiso 0.50 1 d PD -1
C35 C 0.7716(5) 0.3847(8) 0.3650(7) 0.045(3) Uiso 0.50 1 d PD -1
C36 C 0.7820(5) 0.4753(7) 0.3819(7) 0.052(4) Uiso 0.50 1 d PD -1
C37 C 0.8237(5) 0.5112(9) 0.3464(7) 0.058(4) Uiso 0.50 1 d PD -1
C38 C 0.8236(5) 0.6008(8) 0.3239(6) 0.043(3) Uiso 0.50 1 d PD -1
C39 C 0.8455(6) 0.6172(9) 0.2611(6) 0.048(3) Uiso 0.50 1 d PD -1
C40 C 0.8289(8) 0.6770(12) 0.2079(6) 0.046(5) Uiso 0.50 1 d PD -1
C41 C 0.7878(6) 0.7332(12) 0.2223(6) 0.062(4) Uiso 0.50 1 d PD -1
C42 C 0.7639(4) 0.7243(8) 0.2847(5) 0.029(2) Uiso 0.50 1 d PD -1
C43 C 0.7821(4) 0.6592(8) 0.3344(6) 0.039(3) Uiso 0.50 1 d PD -1
C44 C 0.7422(4) 0.6244(7) 0.3738(6) 0.032(3) Uiso 0.50 1 d PD -1
C45 C 0.7417(4) 0.5340(6) 0.3959(7) 0.042(3) Uiso 0.50 1 d PD -1
C46 C 0.6891(3) 0.4985(8) 0.3957(5) 0.039(2) Uiso 1 2 d SD -1
C47 C 0.6767(4) 0.4087(8) 0.3781(7) 0.037(3) Uiso 0.50 1 d PD -1
C48 C 0.6251(4) 0.3929(7) 0.3430(6) 0.041(3) Uiso 0.50 1 d PD -1
C49 C 0.6139(6) 0.3186(9) 0.2984(7) 0.051(4) Uiso 0.50 1 d PD -1
C50 C 0.5784(8) 0.3481(10) 0.2417(7) 0.073(5) Uiso 0.50 1 d PD -1
C51 C 0.5822(10) 0.3235(14) 0.1719(7) 0.077(8) Uiso 0.50 1 d PD -1
C52 C 0.5636(8) 0.3889(9) 0.1225(7) 0.059(4) Uiso 0.50 1 d PD -1
C53 C 0.5859(6) 0.3984(9) 0.0583(8) 0.060(4) Uiso 0.50 1 d PD -1
C54 C 0.5852(5) 0.4885(9) 0.0361(6) 0.054(4) Uiso 0.50 1 d PD -1
C55 C 0.6282(5) 0.5254(7) 0.0033(7) 0.050(4) Uiso 0.50 1 d PD -1
C56 C 0.6395(5) 0.6177(7) 0.0145(6) 0.036(3) Uiso 0.50 1 d PD -1
C57 C 0.6932(5) 0.6478(9) 0.0154(7) 0.042(3) Uiso 0.50 1 d PD -1
C58 C 0.7004(5) 0.7170(11) 0.0644(8) 0.055(4) Uiso 0.50 1 d PD -1
C59 C 0.7496(6) 0.7289(13) 0.1054(8) 0.072(5) Uiso 0.50 1 d PD -1
C60 C 0.7462(5) 0.7608(13) 0.1732(7) 0.057(4) Uiso 0.50 1 d PD -1
C61 C 0.6952(5) 0.7792(11) 0.2023(6) 0.048(4) Uiso 0.50 1 d PD -1
C62 C 0.7081(4) 0.7550(9) 0.2751(6) 0.039(3) Uiso 0.50 1 d PD -1
C63 C 0.6695(4) 0.7164(8) 0.3119(6) 0.041(3) Uiso 0.50 1 d PD -1
C64 C 0.6864(4) 0.6524(7) 0.3598(6) 0.039(3) Uiso 0.50 1 d PD -1
C65 C 0.6542(4) 0.5732(7) 0.3734(6) 0.032(3) Uiso 0.50 1 d PD -1
C66 C 0.6069(4) 0.5556(6) 0.3341(6) 0.031(3) Uiso 0.50 1 d PD -1
C67 C 0.5920(5) 0.4690(6) 0.3181(6) 0.031(3) Uiso 0.50 1 d PD -1
C68 C 0.5616(6) 0.4402(8) 0.2535(6) 0.048(3) Uiso 0.50 1 d PD -1
C69 C 0.5470(5) 0.5068(9) 0.2065(4) 0.046(3) Uiso 0.50 1 d PD -1
C70 C 0.5445(5) 0.4782(7) 0.1392(5) 0.043(3) Uiso 0.50 1 d PD -1
C71 C 0.5599(6) 0.5419(8) 0.0871(7) 0.055(4) Uiso 0.50 1 d PD -1
C72 C 0.5750(6) 0.6291(9) 0.1018(7) 0.053(4) Uiso 0.50 1 d PD -1
C73 C 0.6132(5) 0.6692(9) 0.0658(7) 0.048(4) Uiso 0.50 1 d PD -1
C74 C 0.6522(6) 0.7339(13) 0.0997(8) 0.048(5) Uiso 0.50 1 d PD -1
C75 C 0.6465(5) 0.7629(10) 0.1657(6) 0.046(3) Uiso 0.50 1 d PD -1
C76 C 0.6054(5) 0.7270(11) 0.2052(6) 0.053(4) Uiso 0.50 1 d PD -1
C77 C 0.6162(5) 0.7053(9) 0.2764(6) 0.042(3) Uiso 0.50 1 d PD -1
C78 C 0.5878(5) 0.6239(7) 0.2858(6) 0.042(3) Uiso 0.50 1 d PD -1
C79 C 0.5592(5) 0.5990(8) 0.2221(5) 0.040(3) Uiso 0.50 1 d PD -1
C80 C 0.5708(7) 0.6615(9) 0.1705(6) 0.042(4) Uiso 0.50 1 d PD -1
Ni1 Ni 0.51846(3) 0.5000 0.41743(4) 0.0132(2) Uani 1 2 d S .
N2 N 0.4637(2) 0.5000 0.3398(3) 0.0169(11) Uani 1 2 d S .
N3 N 0.51955(15) 0.3701(3) 0.4159(2) 0.0153(8) Uani 1 1 d . .
N4 N 0.5758(2) 0.5000 0.4911(3) 0.0139(11) Uani 1 2 d S .
C81 C 0.4051(2) 0.4557(3) 0.2478(3) 0.0217(10) Uani 1 1 d . .
C82 C 0.44098(19) 0.4285(3) 0.3059(3) 0.0188(10) Uani 1 1 d . .
C83 C 0.45207(19) 0.3414(3) 0.3220(3) 0.0180(9) Uani 1 1 d . .
H83 H 0.4327 0.2973 0.2959 0.022 Uiso 1 1 calc R .
C84 C 0.48911(18) 0.3138(3) 0.3729(2) 0.0171(9) Uani 1 1 d . .
C85 C 0.5030(2) 0.2226(3) 0.3868(3) 0.0196(10) Uani 1 1 d . .
C86 C 0.54194(19) 0.2227(3) 0.4392(3) 0.0196(10) Uani 1 1 d . .
C87 C 0.55197(19) 0.3141(3) 0.4568(2) 0.0170(9) Uani 1 1 d . .
C88 C 0.59025(18) 0.3413(3) 0.5070(2) 0.0168(9) Uani 1 1 d . .
H88 H 0.6097 0.2972 0.5330 0.020 Uiso 1 1 calc R .
C89 C 0.60194(18) 0.4277(3) 0.5217(2) 0.0162(9) Uani 1 1 d . .
C90 C 0.64501(18) 0.4549(3) 0.5709(2) 0.0169(9) Uani 1 1 d . .
C91 C 0.3778(2) 0.3928(4) 0.1967(3) 0.0295(12) Uani 1 1 d . .
H91A H 0.3490 0.4245 0.1693 0.035 Uiso 1 1 calc R .
H91B H 0.3614 0.3444 0.2213 0.035 Uiso 1 1 calc R .
C92 C 0.4155(3) 0.3528(4) 0.1490(3) 0.0369(14) Uani 1 1 d . .
H92A H 0.4439 0.3205 0.1757 0.055 Uiso 1 1 calc R .
H92B H 0.4311 0.4001 0.1234 0.055 Uiso 1 1 calc R .
H92C H 0.3957 0.3122 0.1173 0.055 Uiso 1 1 calc R .
C93 C 0.4787(2) 0.1454(3) 0.3461(3) 0.0248(11) Uani 1 1 d . .
H93A H 0.4397 0.1544 0.3380 0.030 Uiso 1 1 calc R .
H93B H 0.4848 0.0906 0.3731 0.030 Uiso 1 1 calc R .
C94 C 0.5016(3) 0.1341(4) 0.2778(3) 0.0329(13) Uani 1 1 d . .
H94A H 0.4825 0.0867 0.2519 0.049 Uiso 1 1 calc R .
H94B H 0.5394 0.1188 0.2856 0.049 Uiso 1 1 calc R .
H94C H 0.4976 0.1895 0.2521 0.049 Uiso 1 1 calc R .
C95 C 0.5715(2) 0.1455(3) 0.4728(3) 0.0240(11) Uani 1 1 d . .
H95A H 0.5505 0.0909 0.4632 0.029 Uiso 1 1 calc R .
H95B H 0.5753 0.1547 0.5227 0.029 Uiso 1 1 calc R .
C96 C 0.6272(2) 0.1333(4) 0.4480(3) 0.0295(12) Uani 1 1 d . .
H96A H 0.6452 0.0835 0.4721 0.044 Uiso 1 1 calc R .
H96B H 0.6481 0.1872 0.4572 0.044 Uiso 1 1 calc R .
H96C H 0.6235 0.1214 0.3990 0.044 Uiso 1 1 calc R .
C97 C 0.6837(2) 0.3931(4) 0.6082(3) 0.0208(10) Uani 1 1 d . .
H97A H 0.6644 0.3404 0.6226 0.025 Uiso 1 1 calc R .
H97B H 0.7003 0.4227 0.6496 0.025 Uiso 1 1 calc R .
C98 C 0.7275(2) 0.3638(4) 0.5636(3) 0.0300(12) Uani 1 1 d . .
H98A H 0.7433 0.4160 0.5441 0.045 Uiso 1 1 calc R .
H98B H 0.7119 0.3256 0.5268 0.045 Uiso 1 1 calc R .
H98C H 0.7550 0.3310 0.5916 0.045 Uiso 1 1 calc R .
C99 C 0.5246(4) 0.8625(8) -0.0596(7) 0.076(3) Uani 1 1 d . .
H99 H 0.5417 0.8591 -0.1003 0.092 Uiso 1 1 calc R .
C100 C 0.4704(4) 0.8657(7) -0.0625(7) 0.074(3) Uani 1 1 d . .
H100 H 0.4495 0.8689 -0.1050 0.089 Uiso 1 1 calc R .
C101 C 0.5537(4) 0.8641(10) 0.0011(7) 0.098(5) Uani 1 1 d . .
H101 H 0.5914 0.8642 0.0026 0.117 Uiso 1 1 calc R .
C102 C 0.7273(4) 0.0000 0.2339(4) 0.0334(18) Uani 1 2 d S .
H102 H 0.7646 0.0000 0.2460 0.040 Uiso 1 2 calc SR .
C103 C 0.7074(4) 0.0000 0.1664(4) 0.039(2) Uani 1 2 d S .
H103 H 0.7312 0.0000 0.1319 0.047 Uiso 1 2 calc SR .
C104 C 0.6532(5) 0.0000 0.1483(5) 0.050(3) Uani 1 2 d S .
H104 H 0.6399 0.0000 0.1017 0.060 Uiso 1 2 calc SR .
C105 C 0.6182(4) 0.0000 0.1986(5) 0.045(2) Uani 1 2 d S .
H105 H 0.5809 0.0000 0.1863 0.054 Uiso 1 2 calc SR .
C106 C 0.6378(4) 0.0000 0.2663(4) 0.0335(19) Uani 1 2 d S .
H106 H 0.6139 0.0000 0.3007 0.040 Uiso 1 2 calc SR .
C107 C 0.6920(4) 0.0000 0.2846(4) 0.0312(18) Uani 1 2 d S .
H107 H 0.7052 0.0000 0.3313 0.037 Uiso 1 2 calc SR .
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 C7 172.7(3) . .
N1 Tb1 C6 146.9(5) . .
C7 Tb1 C6 34.8(3) . .
N1 Tb1 C8 147.2(5) . .
C7 Tb1 C8 36.6(3) . .
C6 Tb1 C8 62.5(4) . .
N1 Tb1 C23 137.7(3) . .
C7 Tb1 C23 35.1(3) . .
C6 Tb1 C23 60.2(3) . .
C8 Tb1 C23 58.2(4) . .
N1 Tb1 C5 126.2(4) . .
C7 Tb1 C5 59.4(4) . .
C6 Tb1 C5 34.1(3) . .
C8 Tb1 C5 67.1(5) . .
C23 Tb1 C5 92.0(4) . .
N1 Tb1 C20 120.2(4) . .
C7 Tb1 C20 57.9(4) . .
C6 Tb1 C20 32.1(2) . .
C8 Tb1 C20 92.3(4) . .
C23 Tb1 C20 64.3(4) . .
C5 Tb1 C20 54.9(5) . .
N1 Tb1 C9 125.2(3) . .
C7 Tb1 C9 61.1(5) . .
C6 Tb1 C9 71.9(4) . .
C8 Tb1 C9 30.9(3) . .
C23 Tb1 C9 88.9(4) . .
C5 Tb1 C9 56.9(4) . .
C20 Tb1 C9 103.7(4) . .
N1 Tb1 C1 117.9(3) . .
C7 Tb1 C1 69.3(4) . .
C6 Tb1 C1 59.9(3) . .
C8 Tb1 C1 55.2(4) . .
C23 Tb1 C1 104.1(4) . .
C5 Tb1 C1 31.4(3) . .
C20 Tb1 C1 86.0(5) . .
C9 Tb1 C1 31.2(3) . .
N1 Tb1 C25 124.8(4) . .
C7 Tb1 C25 54.5(4) . .
C6 Tb1 C25 88.3(4) . .
C8 Tb1 C25 32.0(2) . .
C23 Tb1 C25 53.0(4) . .
C5 Tb1 C25 99.1(4) . .
C20 Tb1 C25 110.9(4) . .
C9 Tb1 C25 53.5(4) . .
C1 Tb1 C25 83.6(4) . .
N1 Tb1 C24 123.0(4) . .
C7 Tb1 C24 52.2(4) . .
C6 Tb1 C24 85.4(4) . .
C8 Tb1 C24 52.2(4) . .
C23 Tb1 C24 30.3(2) . .
C5 Tb1 C24 110.6(4) . .
C20 Tb1 C24 94.6(4) . .
C9 Tb1 C24 80.4(4) . .
C1 Tb1 C24 107.3(4) . .
C25 Tb1 C24 29.6(2) . .
N1 Tb1 C22 112.7(3) . .
C7 Tb1 C22 60.1(4) . .
C6 Tb1 C22 70.3(3) . .
C8 Tb1 C22 88.5(4) . .
C23 Tb1 C22 30.3(2) . .
C5 Tb1 C22 104.1(4) . .
C20 Tb1 C22 56.0(4) . .
C9 Tb1 C22 118.8(4) . .
C1 Tb1 C22 127.4(4) . .
C25 Tb1 C22 79.1(4) . .
C24 Tb1 C22 50.5(4) . .
Tb3 Tb2 N1 93.5(6) 6_565 .
Tb3 Tb2 C77 96.4(6) 6_565 .
N1 Tb2 C77 169.3(4) . .
Tb3 Tb2 C63 105.5(7) 6_565 .
N1 Tb2 C63 142.9(5) . .
C77 Tb2 C63 36.7(3) . .
Tb3 Tb2 C78 116.0(6) 6_565 .
N1 Tb2 C78 135.7(4) . .
C77 Tb2 C78 34.8(3) . .
C63 Tb2 C78 62.4(3) . .
Tb3 Tb2 C76 64.1(6) 6_565 .
N1 Tb2 C76 152.7(5) . .
C77 Tb2 C76 34.4(3) . .
C63 Tb2 C76 62.7(4) . .
C78 Tb2 C76 54.6(4) . .
Tb3 Tb2 C62 80.7(7) 6_565 .
N1 Tb2 C62 126.5(4) . .
C77 Tb2 C62 59.5(3) . .
C63 Tb2 C62 32.5(2) . .
C78 Tb2 C62 92.0(3) . .
C76 Tb2 C62 67.9(4) . .
Tb3 Tb2 C64 134.7(8) 6_565 .
N1 Tb2 C64 116.3(5) . .
C77 Tb2 C64 58.4(4) . .
C63 Tb2 C64 31.7(2) . .
C78 Tb2 C64 65.9(3) . .
C76 Tb2 C64 91.0(4) . .
C62 Tb2 C64 54.3(3) . .
Tb3 Tb2 C75 38.2(6) 6_565 .
N1 Tb2 C75 131.3(4) . .
C77 Tb2 C75 59.0(3) . .
C63 Tb2 C75 70.6(3) . .
C78 Tb2 C75 86.0(3) . .
C76 Tb2 C75 31.6(3) . .
C62 Tb2 C75 56.6(3) . .
C64 Tb2 C75 102.3(3) . .
Tb3 Tb2 C61 49.3(7) 6_565 .
N1 Tb2 C61 123.8(4) . .
C77 Tb2 C61 66.3(4) . .
C63 Tb2 C61 57.8(3) . .
C78 Tb2 C61 100.4(4) . .
C76 Tb2 C61 53.8(4) . .
C62 Tb2 C61 32.0(2) . .
C64 Tb2 C61 85.3(3) . .
C75 Tb2 C61 29.0(2) . .
Tb3 Tb2 C66 146.2(7) 6_565 .
N1 Tb2 C66 110.9(3) . .
C77 Tb2 C66 58.5(3) . .
C63 Tb2 C66 68.9(3) . .
C78 Tb2 C66 30.9(2) . .
C76 Tb2 C66 85.1(3) . .
C62 Tb2 C66 101.3(3) . .
C64 Tb2 C66 54.1(3) . .
C75 Tb2 C66 115.7(4) . .
C61 Tb2 C66 122.7(4) . .
Tb3 Tb2 C79 95.1(7) 6_565 .
N1 Tb2 C79 122.0(4) . .
C77 Tb2 C79 53.1(4) . .
C63 Tb2 C79 88.3(4) . .
C78 Tb2 C79 30.5(2) . .
C76 Tb2 C79 50.5(4) . .
C62 Tb2 C79 111.5(3) . .
C64 Tb2 C79 96.4(3) . .
C75 Tb2 C79 79.0(3) . .
C61 Tb2 C79 104.3(4) . .
C66 Tb2 C79 52.4(3) . .
Tb2 Tb3 N1 71.7(6) 6_565 .
Tb2 Tb3 C31 112.9(8) 6_565 .
N1 Tb3 C31 158.3(5) . .
Tb2 Tb3 C30 131.4(7) 6_565 .
N1 Tb3 C30 152.7(5) . .
C31 Tb3 C30 37.9(3) . .
Tb2 Tb3 C32 76.6(7) 6_565 .
N1 Tb3 C32 141.2(5) . .
C31 Tb3 C32 36.3(3) . .
C30 Tb3 C32 65.9(5) . .
Tb2 Tb3 C51 106.4(7) 6_565 .
N1 Tb3 C51 137.8(5) . .
C31 Tb3 C51 62.9(5) . .
C30 Tb3 C51 34.2(4) . .
C32 Tb3 C51 72.5(5) . .
Tb2 Tb3 C13 120.1(9) 6_565 .
N1 Tb3 C13 122.8(5) . .
C31 Tb3 C13 35.9(4) . .
C30 Tb3 C13 63.1(5) . .
C32 Tb3 C13 57.8(5) . .
C51 Tb3 C13 95.3(6) . .
Tb2 Tb3 C50 74.3(6) 6_565 .
N1 Tb3 C50 130.0(4) . .
C31 Tb3 C50 70.1(5) . .
C30 Tb3 C50 60.1(5) . .
C32 Tb3 C50 57.7(4) . .
C51 Tb3 C50 32.9(3) . .
C13 Tb3 C50 105.7(5) . .
Tb2 Tb3 C49 58.6(6) 6_565 .
N1 Tb3 C49 129.9(4) . .
C31 Tb3 C49 61.0(5) . .
C30 Tb3 C49 73.5(5) . .
C32 Tb3 C49 32.2(3) . .
C51 Tb3 C49 60.1(4) . .
C13 Tb3 C49 89.5(5) . .
C50 Tb3 C49 32.1(2) . .
Tb2 Tb3 C33 65.9(8) 6_565 .
N1 Tb3 C33 111.9(5) . .
C31 Tb3 C33 56.4(5) . .
C30 Tb3 C33 93.2(5) . .
C32 Tb3 C33 32.1(3) . .
C51 Tb3 C33 104.6(5) . .
C13 Tb3 C33 54.6(4) . .
C50 Tb3 C33 85.3(5) . .
C49 Tb3 C33 54.0(4) . .
Tb2 Tb3 C29 161.3(7) 6_565 .
N1 Tb3 C29 122.7(5) . .
C31 Tb3 C29 58.8(5) . .
C30 Tb3 C29 31.5(4) . .
C32 Tb3 C29 93.6(5) . .
C51 Tb3 C29 55.0(5) . .
C13 Tb3 C29 64.5(5) . .
C50 Tb3 C29 87.0(5) . .
C49 Tb3 C29 104.9(4) . .
C33 Tb3 C29 113.3(5) . .
Tb2 Tb3 C14 90.4(8) 6_565 .
N1 Tb3 C14 104.7(5) . .
C31 Tb3 C14 55.2(5) . .
C30 Tb3 C14 91.0(5) . .
C32 Tb3 C14 53.3(4) . .
C51 Tb3 C14 117.5(5) . .
C13 Tb3 C14 31.9(3) . .
C50 Tb3 C14 111.0(4) . .
C49 Tb3 C14 82.6(4) . .
C33 Tb3 C14 31.2(2) . .
C29 Tb3 C14 96.4(5) . .
N1 Tb8 Tb9 28.1(4) . .
Tb6 N1 Tb4 120.3(8) . .
Tb6 N1 Tb12 71.2(8) . .
Tb4 N1 Tb12 110.6(8) . .
Tb6 N1 Tb7 122.7(7) . .
Tb4 N1 Tb7 17.5(2) . .
Tb12 N1 Tb7 128.1(9) . .
Tb6 N1 Tb1 147.0(7) . .
Tb4 N1 Tb1 27.7(2) . .
Tb12 N1 Tb1 118.8(7) . .
Tb7 N1 Tb1 25.1(3) . .
Tb6 N1 Tb8 110.3(6) . .
Tb4 N1 Tb8 92.1(6) . .
Tb12 N1 Tb8 39.2(7) . .
Tb7 N1 Tb8 105.7(6) . .
Tb1 N1 Tb8 86.1(5) . .
Tb6 N1 Tb2 60.1(4) . .
Tb4 N1 Tb2 128.8(2) . .
Tb12 N1 Tb2 115.8(8) . .
Tb7 N1 Tb2 113.1(3) . .
Tb1 N1 Tb2 125.0(3) . .
Tb8 N1 Tb2 138.3(7) . .
C2 C1 C5 112.4(12) . .
C2 C1 C9 119.1(14) . .
C5 C1 C9 120.2(13) . .
C2 C1 Tb1 101.4(12) . .
C5 C1 Tb1 68.4(11) . .
C9 C1 Tb1 73.6(12) . .
C1 C2 C3 104.9(13) . .
C1 C2 C12 120.0(14) . .
C3 C2 C12 126.5(16) . .
C4 C3 C2 108.4(15) . .
C4 C3 C15 133(2) . .
C2 C3 C15 111.4(16) . .
C5 C4 C3 110.4(14) . .
C5 C4 C18 123.0(16) . .
C3 C4 C18 116.7(17) . .
C4 C5 C1 103.8(11) . .
C4 C5 C6 120.9(15) . .
C1 C5 C6 123.5(13) . .
C4 C5 Tb1 94.5(14) . .
C1 C5 Tb1 80.1(12) . .
C6 C5 Tb1 64.7(10) . .
C7 C6 C20 117.7(11) . .
C7 C6 C5 116.3(11) . .
C20 C6 C5 113.6(13) . .
C7 C6 Tb1 69.8(10) . .
C20 C6 Tb1 83.8(11) . .
C5 C6 Tb1 81.2(11) . .
C6 C7 C23 118.2(11) . .
C6 C7 C8 119.9(12) . .
C23 C7 C8 109.7(11) . .
C6 C7 Tb1 75.4(10) . .
C23 C7 Tb1 81.6(10) . .
C8 C7 Tb1 78.1(10) . .
C9 C8 C25 118.4(14) . .
C9 C8 C7 124.6(14) . .
C25 C8 C7 105.2(11) . .
C9 C8 Tb1 84.3(13) . .
C25 C8 Tb1 86.2(9) . .
C7 C8 Tb1 65.3(10) . .
C10 C9 C8 117.6(15) . .
C10 C9 C1 117.9(14) . .
C8 C9 C1 115.3(14) . .
C10 C9 Tb1 100.3(14) . .
C8 C9 Tb1 64.8(12) . .
C1 C9 Tb1 75.3(12) . .
C9 C10 C27 120.6(14) . .
C9 C10 C11 125.0(13) . .
C27 C10 C11 107.7(11) . .
C12 C11 C29 128.0(14) . .
C12 C11 C10 115.2(13) . .
C29 C11 C10 107.0(12) . .
C12 C11 Tb3 74.5(11) . .
C29 C11 Tb3 65.1(11) . .
C10 C11 Tb3 106.7(11) . .
C13 C12 C11 110.9(14) . .
C13 C12 C2 119.0(14) . .
C11 C12 C2 122.7(14) . .
C13 C12 Tb3 57.8(14) . .
C11 C12 Tb3 78.6(11) . .
C2 C12 Tb3 105.2(12) . .
C12 C13 C31 127.4(16) . .
C12 C13 C14 116.7(15) . .
C31 C13 C14 106.2(13) . .
C12 C13 Tb3 94.3(16) . .
C31 C13 Tb3 59.7(12) . .
C14 C13 Tb3 84.8(13) . .
C15 C14 C33 123.1(16) . .
C15 C14 C13 122.2(15) . .
C33 C14 C13 107.2(12) . .
C15 C14 Tb3 107.4(14) . .
C33 C14 Tb3 69.9(10) . .
C13 C14 Tb3 63.3(13) . .
C16 C15 C14 121.3(17) . .
C16 C15 C3 106.2(16) . .
C14 C15 C3 123.8(17) . .
C15 C16 C35 114.8(15) . .
C15 C16 C17 123.5(15) . .
C35 C16 C17 110.9(13) . .
C18 C17 C37 119.0(14) . .
C18 C17 C16 128.0(14) . .
C37 C17 C16 103.8(13) . .
C19 C18 C17 125.9(16) . .
C19 C18 C4 116.4(16) . .
C17 C18 C4 111.5(13) . .
C18 C19 C39 113.4(15) . .
C18 C19 C20 119.3(17) . .
C39 C19 C20 115.0(12) . .
C6 C20 C21 122.2(13) . .
C6 C20 C19 126.5(15) . .
C21 C20 C19 103.7(11) . .
C6 C20 Tb1 64.1(10) . .
C21 C20 Tb1 84.2(12) . .
C19 C20 Tb1 98.0(16) . .
C40 C21 C22 122.5(14) . .
C40 C21 C20 104.0(11) . .
C22 C21 C20 124.0(14) . .
C40 C21 Tb1 103.4(14) . .
C22 C21 Tb1 74.8(11) . .
C20 C21 Tb1 65.0(11) . .
C59 C22 C21 116.4(12) . .
C59 C22 C23 128.7(13) . .
C21 C22 C23 108.9(12) . .
C59 C22 Tb1 105.9(13) . .
C21 C22 Tb1 76.1(11) . .
C23 C22 Tb1 62.8(9) . .
C24 C23 C22 115.1(13) . .
C24 C23 C7 104.9(10) . .
C22 C23 C7 128.1(13) . .
C24 C23 Tb1 86.5(10) . .
C22 C23 Tb1 87.0(11) . .
C7 C23 Tb1 63.2(9) . .
C57 C24 C23 118.5(12) . .
C57 C24 C25 121.0(12) . .
C23 C24 C25 112.6(11) . .
C57 C24 Tb1 104.9(10) . .
C23 C24 Tb1 63.2(9) . .
C25 C24 Tb1 73.5(8) . .
C24 C25 C26 116.1(12) . .
C24 C25 C8 107.4(10) . .
C26 C25 C8 129.0(14) . .
C24 C25 Tb1 77.0(9) . .
C26 C25 Tb1 103.1(10) . .
C8 C25 Tb1 61.7(9) . .
C55 C26 C25 124.1(11) . .
C55 C26 C27 122.2(11) . .
C25 C26 C27 106.7(12) . .
C28 C27 C26 116.3(13) . .
C28 C27 C10 106.1(10) . .
C26 C27 C10 126.2(13) . .
C53 C28 C27 123.8(14) . .
C53 C28 C29 114.8(13) . .
C27 C28 C29 112.5(12) . .
C28 C29 C30 126.4(16) . .
C28 C29 C11 106.6(12) . .
C30 C29 C11 116.9(15) . .
C28 C29 Tb3 102.3(14) . .
C30 C29 Tb3 54.6(13) . .
C11 C29 Tb3 85.5(12) . .
C51 C30 C29 116.9(15) . .
C51 C30 C31 118.2(15) . .
C29 C30 C31 118.2(15) . .
C51 C30 Tb3 81.9(16) . .
C29 C30 Tb3 93.9(16) . .
C31 C30 Tb3 68.8(12) . .
C32 C31 C30 122.2(15) . .
C32 C31 C13 108.7(13) . .
C30 C31 C13 117.7(15) . .
C32 C31 Tb3 79.2(13) . .
C30 C31 Tb3 73.2(13) . .
C13 C31 Tb3 84.4(15) . .
C49 C32 C33 116.3(14) . .
C49 C32 C31 120.9(15) . .
C33 C32 C31 109.6(13) . .
C49 C32 Tb3 83.4(12) . .
C33 C32 Tb3 85.9(13) . .
C31 C32 Tb3 64.5(12) . .
C32 C33 C34 124.3(14) . .
C32 C33 C14 108.1(12) . .
C34 C33 C14 118.8(13) . .
C32 C33 Tb3 62.0(11) . .
C34 C33 Tb3 98.3(11) . .
C14 C33 Tb3 78.9(11) . .
C47 C34 C35 120.3(11) . .
C47 C34 C33 118.9(12) . .
C35 C34 C33 113.8(11) . .
C36 C35 C34 119.2(11) . .
C36 C35 C16 104.1(11) . .
C34 C35 C16 127.7(12) . .
C45 C36 C37 116.1(10) . .
C45 C36 C35 122.3(11) . .
C37 C36 C35 112.3(11) . .
C38 C37 C36 122.3(11) . .
C38 C37 C17 119.9(12) . .
C36 C37 C17 108.8(12) . .
C43 C38 C37 122.3(11) . .
C43 C38 C39 112.1(11) . .
C37 C38 C39 116.5(11) . .
C40 C39 C38 130.0(13) . .
C40 C39 C19 96.9(10) . .
C38 C39 C19 125.3(12) . .
C41 C40 C39 114.3(13) . .
C41 C40 C21 117.2(12) . .
C39 C40 C21 119.7(13) . .
C40 C41 C60 123.9(12) . .
C40 C41 C42 120.2(12) . .
C60 C41 C42 105.8(11) . .
C41 C42 C43 121.3(10) . .
C41 C42 C62 109.5(9) . .
C43 C42 C62 122.9(9) . .
C38 C43 C44 115.0(10) . .
C38 C43 C42 121.9(10) . .
C44 C43 C42 115.3(10) . .
C43 C44 C45 122.9(10) . .
C43 C44 C64 120.2(9) . .
C45 C44 C64 107.1(9) . .
C36 C45 C46 117.0(9) . .
C36 C45 C44 121.1(10) . .
C46 C45 C44 113.1(10) . .
C47 C46 C45 122.7(10) . .
C47 C46 C65 122.9(9) . .
C45 C46 C65 104.0(10) . .
C34 C47 C46 118.5(10) . .
C34 C47 C48 117.3(10) . .
C46 C47 C48 116.3(10) . .
C47 C48 C49 122.7(10) . .
C47 C48 C67 119.3(10) . .
C49 C48 C67 109.5(9) . .
C32 C49 C50 115.6(13) . .
C32 C49 C48 120.2(13) . .
C50 C49 C48 107.8(11) . .
C32 C49 Tb3 64.4(11) . .
C50 C49 Tb3 72.8(11) . .
C48 C49 Tb3 93.5(10) . .
C51 C50 C49 124.9(14) . .
C51 C50 C68 116.1(14) . .
C49 C50 C68 109.6(11) . .
C51 C50 Tb3 69.1(14) . .
C49 C50 Tb3 75.1(11) . .
C68 C50 Tb3 99.1(12) . .
C30 C51 C52 118.5(15) . .
C30 C51 C50 118.1(15) . .
C52 C51 C50 115.2(15) . .
C30 C51 Tb3 63.9(15) . .
C52 C51 Tb3 100.8(16) . .
C50 C51 Tb3 78.0(14) . .
C51 C52 C53 122.4(14) . .
C51 C52 C70 124.7(13) . .
C53 C52 C70 105.4(10) . .
C28 C53 C54 117.6(13) . .
C28 C53 C52 120.7(13) . .
C54 C53 C52 111.6(11) . .
C53 C54 C55 121.4(12) . .
C53 C54 C71 107.8(10) . .
C55 C54 C71 119.4(12) . .
C26 C55 C54 118.5(10) . .
C26 C55 C56 118.2(10) . .
C54 C55 C56 117.1(11) . .
C57 C56 C55 119.0(11) . .
C57 C56 C73 108.0(9) . .
C55 C56 C73 121.4(11) . .
C24 C57 C58 122.2(12) . .
C24 C57 C56 121.6(12) . .
C58 C57 C56 107.7(10) . .
C57 C58 C59 121.7(13) . .
C57 C58 C74 112.8(11) . .
C59 C58 C74 115.0(13) . .
C22 C59 C58 113.0(12) . .
C22 C59 C60 124.1(13) . .
C58 C59 C60 116.5(13) . .
C41 C60 C59 115.6(12) . .
C41 C60 C61 113.7(11) . .
C59 C60 C61 123.7(12) . .
C75 C61 C60 121.6(12) . .
C75 C61 C62 124.0(11) . .
C60 C61 C62 102.1(10) . .
C75 C61 Tb2 75.0(9) . .
C60 C61 Tb2 96.2(11) . .
C62 C61 Tb2 66.6(8) . .
C63 C62 C42 120.4(10) . .
C63 C62 C61 120.4(10) . .
C42 C62 C61 108.6(9) . .
C63 C62 Tb2 64.2(8) . .
C42 C62 Tb2 94.0(8) . .
C61 C62 Tb2 81.4(9) . .
C64 C63 C62 117.3(11) . .
C64 C63 C77 117.0(10) . .
C62 C63 C77 116.9(10) . .
C64 C63 Tb2 86.3(9) . .
C62 C63 Tb2 83.2(9) . .
C77 C63 Tb2 70.8(8) . .
C63 C64 C44 123.6(10) . .
C63 C64 C65 123.0(10) . .
C44 C64 C65 105.4(8) . .
C63 C64 Tb2 62.0(8) . .
C44 C64 Tb2 98.3(8) . .
C65 C64 Tb2 85.6(7) . .
C66 C65 C46 118.6(9) . .
C66 C65 C64 120.7(9) . .
C46 C65 C64 110.4(9) . .
C66 C65 Tb2 72.2(7) . .
C46 C65 Tb2 105.6(7) . .
C64 C65 Tb2 64.1(7) . .
C65 C66 C67 120.5(10) . .
C65 C66 C78 116.4(9) . .
C67 C66 C78 117.0(8) . .
C65 C66 Tb2 80.1(7) . .
C67 C66 Tb2 104.1(9) . .
C78 C66 Tb2 61.5(7) . .
C66 C67 C48 121.7(10) . .
C66 C67 C68 125.2(9) . .
C48 C67 C68 106.6(8) . .
C69 C68 C50 129.6(12) . .
C69 C68 C67 116.1(10) . .
C50 C68 C67 106.2(10) . .
C70 C69 C68 113.2(11) . .
C70 C69 C79 119.2(10) . .
C68 C69 C79 120.9(10) . .
C69 C70 C52 120.5(11) . .
C69 C70 C71 117.9(10) . .
C52 C70 C71 109.0(9) . .
C72 C71 C54 121.9(12) . .
C72 C71 C70 123.6(12) . .
C54 C71 C70 105.9(9) . .
C73 C72 C71 119.7(12) . .
C73 C72 C80 116.4(11) . .
C71 C72 C80 118.0(12) . .
C72 C73 C56 119.7(12) . .
C72 C73 C74 121.0(12) . .
C56 C73 C74 109.3(9) . .
C75 C74 C58 131.0(14) . .
C75 C74 C73 119.9(12) . .
C58 C74 C73 102.3(10) . .
C61 C75 C74 112.0(12) . .
C61 C75 C76 115.4(11) . .
C74 C75 C76 121.6(12) . .
C61 C75 Tb2 76.0(9) . .
C74 C75 Tb2 96.9(13) . .
C76 C75 Tb2 64.9(9) . .
C77 C76 C80 110.8(10) . .
C77 C76 C75 121.7(11) . .
C80 C76 C75 115.3(11) . .
C77 C76 Tb2 65.0(8) . .
C80 C76 Tb2 87.1(10) . .
C75 C76 Tb2 83.5(9) . .
C76 C77 C78 105.6(9) . .
C76 C77 C63 121.4(11) . .
C78 C77 C63 118.7(10) . .
C76 C77 Tb2 80.6(9) . .
C78 C77 Tb2 79.3(9) . .
C63 C77 Tb2 72.6(8) . .
C79 C78 C77 109.0(9) . .
C79 C78 C66 119.6(9) . .
C77 C78 C66 123.4(9) . .
C79 C78 Tb2 88.0(8) . .
C77 C78 Tb2 65.9(8) . .
C66 C78 Tb2 87.6(8) . .
C78 C79 C80 109.1(9) . .
C78 C79 C69 121.0(9) . .
C80 C79 C69 122.2(10) . .
C78 C79 Tb2 61.5(7) . .
C80 C79 Tb2 75.7(9) . .
C69 C79 Tb2 103.3(8) . .
C79 C80 C76 105.6(9) . .
C79 C80 C72 118.4(11) . .
C76 C80 C72 125.3(12) . .
C79 C80 Tb2 74.9(9) . .
C76 C80 Tb2 62.3(9) . .
C72 C80 Tb2 98.3(11) . .
N4 Ni1 N2 176.9(2) . .
N4 Ni1 N3 90.06(12) . .
N2 Ni1 N3 89.87(12) . .
N4 Ni1 N3 90.06(12) . 6_565
N2 Ni1 N3 89.87(12) . 6_565
N3 Ni1 N3 177.5(2) . 6_565
C82 N2 C82 104.4(6) . 6_565
C82 N2 Ni1 127.8(3) . .
C82 N2 Ni1 127.8(3) 6_565 .
C84 N3 C87 104.1(4) . .
C84 N3 Ni1 128.1(3) . .
C87 N3 Ni1 127.7(3) . .
C89 N4 C89 104.3(5) 6_565 .
C89 N4 Ni1 127.8(3) 6_565 .
C89 N4 Ni1 127.8(3) . .
C81 C81 C82 106.5(3) 6_565 .
C81 C81 C91 129.2(3) 6_565 .
C82 C81 C91 124.1(5) . .
N2 C82 C83 125.2(5) . .
N2 C82 C81 111.3(4) . .
C83 C82 C81 123.4(5) . .
C84 C83 C82 124.7(5) . .
C84 C83 H83 117.6 . .
C82 C83 H83 117.6 . .
C83 C84 N3 124.2(5) . .
C83 C84 C85 124.6(5) . .
N3 C84 C85 111.2(4) . .
C86 C85 C84 106.8(4) . .
C86 C85 C93 129.3(5) . .
C84 C85 C93 123.9(5) . .
C85 C86 C87 106.4(4) . .
C85 C86 C95 128.9(5) . .
C87 C86 C95 124.6(5) . .
C88 C87 N3 124.8(4) . .
C88 C87 C86 123.7(5) . .
N3 C87 C86 111.4(4) . .
C89 C88 C87 124.1(5) . .
C89 C88 H88 117.9 . .
C87 C88 H88 117.9 . .
C88 C89 N4 125.4(4) . .
C88 C89 C90 123.3(4) . .
N4 C89 C90 111.3(4) . .
C90 C90 C89 106.5(3) 6_565 .
C90 C90 C97 128.7(3) 6_565 .
C89 C90 C97 124.5(4) . .
C81 C91 C92 113.0(5) . .
C81 C91 H91A 109.0 . .
C92 C91 H91A 109.0 . .
C81 C91 H91B 109.0 . .
C92 C91 H91B 109.0 . .
H91A C91 H91B 107.8 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C85 C93 C94 112.7(5) . .
C85 C93 H93A 109.0 . .
C94 C93 H93A 109.0 . .
C85 C93 H93B 109.0 . .
C94 C93 H93B 109.0 . .
H93A C93 H93B 107.8 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C86 C95 C96 112.5(5) . .
C86 C95 H95A 109.1 . .
C96 C95 H95A 109.1 . .
C86 C95 H95B 109.1 . .
C96 C95 H95B 109.1 . .
H95A C95 H95B 107.8 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C90 C97 C98 111.7(4) . .
C90 C97 H97A 109.3 . .
C98 C97 H97A 109.3 . .
C90 C97 H97B 109.3 . .
C98 C97 H97B 109.3 . .
H97A C97 H97B 107.9 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C101 C99 C100 119.8(12) . .
C101 C99 H99 120.1 . .
C100 C99 H99 120.1 . .
C99 C100 C101 118.5(11) . 2_655
C99 C100 H100 120.7 . .
C101 C100 H100 120.7 2_655 .
C99 C101 C100 121.5(10) . 2_655
C99 C101 H101 119.2 . .
C100 C101 H101 119.2 2_655 .
C103 C102 C107 119.5(9) . .
C103 C102 H102 120.3 . .
C107 C102 H102 120.3 . .
C102 C103 C104 120.7(9) . .
C102 C103 H103 119.6 . .
C104 C103 H103 119.6 . .
C103 C104 C105 119.9(9) . .
C103 C104 H104 120.1 . .
C105 C104 H104 120.1 . .
C106 C105 C104 119.7(9) . .
C106 C105 H105 120.1 . .
C104 C105 H105 120.1 . .
C107 C106 C105 120.6(9) . .
C107 C106 H106 119.7 . .
C105 C106 H106 119.7 . .
C106 C107 C102 119.6(8) . .
C106 C107 H107 120.2 . .
C102 C107 H107 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 N1 2.008(8) .
Tb1 C7 2.287(17) .
Tb1 C6 2.359(18) .
Tb1 C8 2.463(19) .
Tb1 C23 2.535(17) .
Tb1 C5 2.58(2) .
Tb1 C20 2.608(19) .
Tb1 C9 2.71(2) .
Tb1 C1 2.732(19) .
Tb1 C25 2.790(14) .
Tb1 C24 2.835(16) .
Tb1 C22 2.847(17) .
Tb2 N1 2.026(6) .
Tb2 C77 2.315(15) .
Tb2 C63 2.339(15) .
Tb2 C78 2.492(15) .
Tb2 C76 2.521(17) .
Tb2 C62 2.580(14) .
Tb2 C64 2.644(14) .
Tb2 C75 2.766(16) .
Tb2 C61 2.780(17) .
Tb2 C66 2.833(12) .
Tb2 C79 2.834(14) .
Tb3 N1 2.130(6) .
Tb3 C31 2.18(2) .
Tb3 C30 2.24(2) .
Tb3 C32 2.38(2) .
Tb3 C51 2.47(3) .
Tb3 C13 2.52(3) .
Tb3 C50 2.59(2) .
Tb3 C49 2.618(17) .
Tb3 C33 2.68(2) .
Tb3 C29 2.74(2) .
Tb3 C14 2.806(19) .
Tb4 N1 1.843(10) .
Tb5 N1 2.397(15) .
Tb6 N1 1.762(14) .
Tb7 N1 1.906(10) .
Tb8 N1 2.009(16) .
Tb9 N1 2.153(14) .
Tb10 N1 2.184(16) .
Tb11 N1 2.204(11) .
Tb12 N1 1.86(2) .
N1 Tb7 1.906(10) 6_565
N1 Tb8 2.009(16) 6_565
N1 Tb2 2.026(6) 6_565
C1 C2 1.444(10) .
C1 C5 1.445(10) .
C1 C9 1.462(10) .
C2 C3 1.445(10) .
C2 C12 1.461(10) .
C3 C4 1.444(10) .
C3 C15 1.461(11) .
C4 C5 1.442(10) .
C4 C18 1.464(10) .
C5 C6 1.462(10) .
C6 C7 1.392(8) .
C6 C20 1.395(8) .
C7 C23 1.475(9) .
C7 C8 1.500(10) .
C8 C9 1.399(8) .
C8 C25 1.483(9) .
C9 C10 1.395(8) .
C10 C27 1.489(8) .
C10 C11 1.494(10) .
C11 C12 1.391(8) .
C11 C29 1.487(8) .
C12 C13 1.391(8) .
C13 C31 1.481(9) .
C13 C14 1.490(10) .
C14 C15 1.393(8) .
C14 C33 1.481(9) .
C15 C16 1.387(8) .
C16 C35 1.478(9) .
C16 C17 1.492(10) .
C17 C18 1.389(8) .
C17 C37 1.475(9) .
C18 C19 1.383(8) .
C19 C39 1.480(9) .
C19 C20 1.481(10) .
C20 C21 1.475(9) .
C21 C40 1.422(8) .
C21 C22 1.434(8) .
C22 C59 1.394(13) .
C22 C23 1.437(8) .
C23 C24 1.435(8) .
C24 C57 1.409(12) .
C24 C25 1.435(9) .
C25 C26 1.441(8) .
C26 C55 1.408(12) .
C26 C27 1.441(8) .
C27 C28 1.432(8) .
C28 C53 1.399(12) .
C28 C29 1.434(8) .
C29 C30 1.437(8) .
C30 C51 1.403(13) .
C30 C31 1.439(8) .
C31 C32 1.433(8) .
C32 C49 1.403(13) .
C32 C33 1.431(8) .
C33 C34 1.436(8) .
C34 C47 1.408(12) .
C34 C35 1.431(8) .
C35 C36 1.429(8) .
C36 C45 1.397(12) .
C36 C37 1.427(8) .
C37 C38 1.425(8) .
C38 C43 1.400(12) .
C38 C39 1.427(8) .
C39 C40 1.419(8) .
C40 C41 1.392(13) .
C41 C60 1.422(8) .
C41 C42 1.429(8) .
C42 C43 1.434(8) .
C42 C62 1.479(8) .
C43 C44 1.430(8) .
C44 C45 1.437(8) .
C44 C64 1.473(8) .
C45 C46 1.431(8) .
C46 C47 1.430(8) .
C46 C65 1.476(8) .
C47 C48 1.435(8) .
C48 C49 1.439(8) .
C48 C67 1.479(8) .
C49 C50 1.438(8) .
C50 C51 1.437(8) .
C50 C68 1.481(9) .
C51 C52 1.436(8) .
C52 C53 1.442(8) .
C52 C70 1.482(8) .
C53 C54 1.431(8) .
C54 C55 1.432(8) .
C54 C71 1.481(8) .
C55 C56 1.437(8) .
C56 C57 1.430(8) .
C56 C73 1.483(8) .
C57 C58 1.425(8) .
C58 C59 1.426(8) .
C58 C74 1.480(8) .
C59 C60 1.432(8) .
C60 C61 1.485(9) .
C61 C75 1.389(8) .
C61 C62 1.488(10) .
C62 C63 1.397(8) .
C63 C64 1.392(8) .
C63 C77 1.465(10) .
C64 C65 1.486(10) .
C65 C66 1.386(8) .
C66 C67 1.391(8) .
C66 C78 1.456(10) .
C67 C68 1.491(10) .
C68 C69 1.395(8) .
C69 C70 1.394(8) .
C69 C79 1.455(10) .
C70 C71 1.485(10) .
C71 C72 1.397(8) .
C72 C73 1.390(8) .
C72 C80 1.455(10) .
C73 C74 1.500(10) .
C74 C75 1.396(8) .
C75 C76 1.460(10) .
C76 C77 1.442(9) .
C76 C80 1.449(9) .
C77 C78 1.446(9) .
C78 C79 1.438(9) .
C79 C80 1.441(9) .
Ni1 N4 1.952(6) .
Ni1 N2 1.963(6) .
Ni1 N3 1.965(4) .
Ni1 N3 1.965(4) 6_565
N2 C82 1.369(6) .
N2 C82 1.369(6) 6_565
N3 C84 1.383(6) .
N3 C87 1.384(6) .
N4 C89 1.386(6) 6_565
N4 C89 1.386(6) .
C81 C81 1.340(11) 6_565
C81 C82 1.452(7) .
C81 C91 1.505(7) .
C82 C83 1.377(7) .
C83 C84 1.371(7) .
C83 H83 0.9500 .
C84 C85 1.443(7) .
C85 C86 1.357(7) .
C85 C93 1.513(7) .
C86 C87 1.442(7) .
C86 C95 1.506(7) .
C87 C88 1.380(7) .
C88 C89 1.364(7) .
C88 H88 0.9500 .
C89 C90 1.448(7) .
C90 C90 1.364(10) 6_565
C90 C97 1.494(7) .
C91 C92 1.525(9) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C94 1.527(9) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C96 1.542(8) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.543(7) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C101 1.344(17) .
C99 C100 1.366(14) .
C99 H99 0.9500 .
C100 C101 1.406(18) 2_655
C100 H100 0.9500 .
C101 C100 1.406(18) 2_655
C101 H101 0.9500 .
C102 C103 1.379(12) .
C102 C107 1.402(12) .
C102 H102 0.9500 .
C103 C104 1.381(16) .
C103 H103 0.9500 .
C104 C105 1.389(15) .
C104 H104 0.9500 .
C105 C106 1.382(13) .
C105 H105 0.9500 .
C106 C107 1.381(13) .
C106 H106 0.9500 .
C107 H107 0.9500 .
