#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:05:44 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178884 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/13/4111328.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_4111328
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         'C80 N Tb3, 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(Ih).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                 95.2030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3036(8)
_cell_length_b                   15.0584(5)
_cell_length_c                   39.3947(13)
_cell_measurement_reflns_used    7648
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.5
_cell_volume                     14948.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5, XP (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 Apex2'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0423
_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            120596
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             8656
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.276
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         22794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+42.3774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                17724
_reflns_number_total             22794
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja066437si20060906_013236.cif
_cod_data_source_block           mn1790
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4111328
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.230291(7) 0.503017(13) 0.179847(5) 0.02673(5) Uani 0.97 1 d P A .
Tb2 Tb 0.340477(7) 0.599907(10) 0.145168(4) 0.02175(4) Uani 0.97 1 d P A .
Tb3 Tb 0.324390(7) 0.372827(11) 0.141088(4) 0.02136(4) Uani 0.97 1 d P A .
N1A N 0.28699(16) 0.4944(2) 0.14576(11) 0.0127(7) Uani 0.60 1 d P A 1
Tb4 Tb 0.2526(5) 0.4894(7) 0.1933(3) 0.071(3) Uiso 0.03 1 d P A 1
Tb5 Tb 0.3177(3) 0.6073(5) 0.13305(19) 0.0360(15) Uiso 0.03 1 d P A 1
Tb6 Tb 0.3456(6) 0.3958(9) 0.1497(3) 0.083(4) Uiso 0.03 1 d P A 1
N1B N 0.3050(2) 0.4890(4) 0.16517(18) 0.0137(11) Uani 0.40 1 d P A 2
C1 C 0.31239(14) 0.3406(2) 0.24164(8) 0.0255(7) Uani 1 1 d . A .
C2 C 0.36564(13) 0.3702(2) 0.24064(8) 0.0247(7) Uani 1 1 d . A .
C3 C 0.38922(13) 0.3202(2) 0.21503(8) 0.0239(7) Uani 1 1 d . . .
C4 C 0.35067(13) 0.2583(2) 0.19976(8) 0.0233(6) Uani 1 1 d . A .
C5 C 0.30266(13) 0.2725(2) 0.21652(8) 0.0226(6) Uani 1 1 d . . .
C6 C 0.25262(13) 0.2637(2) 0.19872(9) 0.0249(7) Uani 1 1 d . A .
C7 C 0.21060(13) 0.3215(2) 0.20773(9) 0.0274(7) Uani 1 1 d . . .
C8 C 0.21879(14) 0.3879(2) 0.23383(8) 0.0278(7) Uani 1 1 d . A .
C9 C 0.27144(14) 0.4010(2) 0.24993(8) 0.0264(7) Uani 1 1 d . . .
C10 C 0.28634(15) 0.4890(2) 0.25830(8) 0.0268(7) Uani 1 1 d . A .
C11 C 0.33995(15) 0.5184(2) 0.25724(8) 0.0278(7) Uani 1 1 d . . .
C12 C 0.37987(13) 0.4606(2) 0.24729(7) 0.0263(7) Uani 1 1 d . A .
C13 C 0.42104(13) 0.4974(2) 0.22926(8) 0.0261(7) Uani 1 1 d . . .
C14 C 0.44450(12) 0.4470(2) 0.20367(8) 0.0258(7) Uani 1 1 d . A .
C15 C 0.42773(12) 0.3587(2) 0.19551(8) 0.0236(6) Uani 1 1 d . A .
C16 C 0.42796(11) 0.3287(2) 0.16099(8) 0.0215(6) Uani 1 1 d . A .
C17 C 0.39270(12) 0.2598(2) 0.14547(8) 0.0228(6) Uani 1 1 d . A .
C18 C 0.35073(13) 0.2261(2) 0.16529(8) 0.0229(6) Uani 1 1 d . A .
C19 C 0.29889(13) 0.21250(19) 0.14761(8) 0.0229(6) Uani 1 1 d . A .
C20 C 0.25140(13) 0.2336(2) 0.16428(9) 0.0244(7) Uani 1 1 d . . .
C21 C 0.21150(12) 0.2668(2) 0.13969(9) 0.0250(7) Uani 1 1 d . A .
C22 C 0.17067(12) 0.3266(2) 0.14838(9) 0.0266(7) Uani 1 1 d . . .
C23 C 0.16884(13) 0.3510(2) 0.18351(10) 0.0294(7) Uani 1 1 d . A .
C24 C 0.14852(13) 0.4356(2) 0.19468(10) 0.0314(8) Uani 1 1 d . A .
C25 C 0.18054(13) 0.4592(3) 0.22704(9) 0.0291(7) Uani 1 1 d . A .
C26 C 0.19785(14) 0.5506(2) 0.23395(9) 0.0308(8) Uani 1 1 d . A .
C27 C 0.25087(15) 0.5624(2) 0.24916(8) 0.0299(8) Uani 1 1 d . A .
C28 C 0.28467(15) 0.6364(2) 0.24198(8) 0.0293(7) Uani 1 1 d . . .
C29 C 0.33881(15) 0.6101(2) 0.24704(8) 0.0279(7) Uani 1 1 d . A .
C30 C 0.37747(14) 0.6456(2) 0.22695(8) 0.0287(7) Uani 1 1 d . . .
C31 C 0.41972(13) 0.5890(2) 0.21923(8) 0.0278(7) Uani 1 1 d . A .
C32 C 0.44257(12) 0.5971(2) 0.18731(9) 0.0283(7) Uani 1 1 d . . .
C33 C 0.45747(12) 0.5078(2) 0.17786(9) 0.0251(7) Uani 1 1 d . A .
C34 C 0.45322(12) 0.4826(2) 0.14347(9) 0.0238(7) Uani 1 1 d . . .
C35 C 0.43904(11) 0.3917(2) 0.13548(8) 0.0222(6) Uani 1 1 d . A .
C36 C 0.40935(12) 0.3663(2) 0.10425(8) 0.0214(6) Uani 1 1 d . A .
C37 C 0.38110(13) 0.2838(2) 0.10905(8) 0.0231(6) Uani 1 1 d . A .
C38 C 0.32763(13) 0.2745(2) 0.09187(8) 0.0231(6) Uani 1 1 d . A .
C39 C 0.28760(13) 0.23628(19) 0.11161(8) 0.0228(6) Uani 1 1 d . A .
C40 C 0.23368(13) 0.2708(2) 0.10759(8) 0.0245(7) Uani 1 1 d . . .
C41 C 0.36212(15) 0.7137(2) 0.20279(8) 0.0285(7) Uani 1 1 d . A .
C42 C 0.38789(15) 0.7289(2) 0.17164(9) 0.0300(7) Uani 1 1 d . A .
C43 C 0.42819(13) 0.6658(2) 0.16273(9) 0.0265(7) Uani 1 1 d . A .
C44 C 0.42799(13) 0.6416(2) 0.12720(9) 0.0281(7) Uani 1 1 d . A .
C45 C 0.43819(11) 0.5494(2) 0.11890(8) 0.0233(6) Uani 1 1 d . A .
C46 C 0.40583(12) 0.5253(2) 0.08884(8) 0.0218(6) Uani 1 1 d . . .
C47 C 0.39021(12) 0.4349(2) 0.08119(8) 0.0219(6) Uani 1 1 d . A .
C48 C 0.34105(13) 0.4215(2) 0.06217(7) 0.0217(6) Uani 1 1 d . . .
C49 C 0.30935(13) 0.3444(2) 0.06879(8) 0.0228(6) Uani 1 1 d . A .
C50 C 0.25499(13) 0.3730(2) 0.06367(8) 0.0247(7) Uani 1 1 d . . .
C51 C 0.21603(13) 0.3382(2) 0.08374(8) 0.0257(7) Uani 1 1 d . A .
C52 C 0.17385(12) 0.3953(2) 0.09172(9) 0.0270(7) Uani 1 1 d . . .
C53 C 0.15146(12) 0.3887(2) 0.12364(10) 0.0300(8) Uani 1 1 d . A .
C54 C 0.13499(12) 0.4771(2) 0.13401(10) 0.0288(7) Uani 1 1 d . . .
C55 C 0.13286(13) 0.5022(2) 0.16887(10) 0.0306(8) Uani 1 1 d . A .
C56 C 0.14764(13) 0.5937(2) 0.17710(10) 0.0303(8) Uani 1 1 d . A .
C57 C 0.17929(15) 0.6180(2) 0.20883(9) 0.0318(8) Uani 1 1 d . A .
C58 C 0.21528(14) 0.6875(2) 0.20034(9) 0.0284(7) Uani 1 1 d . . .
C59 C 0.26783(15) 0.6985(2) 0.21637(8) 0.0277(7) Uani 1 1 d . A .
C60 C 0.30739(15) 0.7372(2) 0.19719(9) 0.0294(7) Uani 1 1 d . . .
C61 C 0.29703(15) 0.7640(2) 0.16232(9) 0.0271(7) Uani 1 1 d . A .
C62 C 0.34625(15) 0.7617(2) 0.14584(9) 0.0286(7) Uani 1 1 d . A .
C63 C 0.34403(14) 0.7327(2) 0.11023(9) 0.0265(7) Uani 1 1 d . A .
C64 C 0.38679(13) 0.6739(2) 0.10138(9) 0.0262(7) Uani 1 1 d . A .
C65 C 0.37354(13) 0.5996(2) 0.07860(8) 0.0234(6) Uani 1 1 d . A .
C66 C 0.32183(13) 0.5837(2) 0.06151(7) 0.0229(6) Uani 1 1 d . . .
C67 C 0.30750(13) 0.4950(2) 0.05268(7) 0.0219(6) Uani 1 1 d . A .
C68 C 0.25353(13) 0.4651(2) 0.05357(7) 0.0241(6) Uani 1 1 d . A .
C69 C 0.21341(13) 0.5232(2) 0.06348(8) 0.0266(7) Uani 1 1 d . . .
C70 C 0.17240(12) 0.4865(2) 0.08159(9) 0.0259(7) Uani 1 1 d . A .
C71 C 0.14916(12) 0.5369(3) 0.10742(9) 0.0288(7) Uani 1 1 d . A .
C72 C 0.16589(13) 0.6244(2) 0.11552(9) 0.0279(7) Uani 1 1 d . . .
C73 C 0.16526(13) 0.6509(2) 0.15046(9) 0.0261(7) Uani 1 1 d . A .
C74 C 0.20585(14) 0.7088(2) 0.16527(9) 0.0272(7) Uani 1 1 d . A .
C75 C 0.24600(14) 0.7454(2) 0.14574(9) 0.0272(7) Uani 1 1 d . . .
C76 C 0.24346(13) 0.7238(2) 0.11092(8) 0.0237(6) Uani 1 1 d . A .
C77 C 0.29215(13) 0.7132(2) 0.09403(8) 0.0239(7) Uani 1 1 d . A .
C78 C 0.28146(14) 0.6436(2) 0.06916(8) 0.0243(7) Uani 1 1 d . A .
C79 C 0.22787(13) 0.6139(2) 0.07000(8) 0.0248(7) Uani 1 1 d . A .
C80 C 0.20402(13) 0.6639(2) 0.09572(9) 0.0262(7) Uani 1 1 d . A .
Ni1 Ni 0.481563(12) 0.49721(2) 0.040983(8) 0.00753(6) Uani 1 1 d . . .
N2 N 0.42361(8) 0.49983(14) 0.00463(5) 0.0085(4) Uani 1 1 d . . .
N3 N 0.48097(8) 0.62749(14) 0.04300(5) 0.0095(4) Uani 1 1 d . . .
N4 N 0.53678(8) 0.49413(14) 0.07927(6) 0.0091(4) Uani 1 1 d . . .
N5 N 0.48014(8) 0.36664(14) 0.04041(5) 0.0090(4) Uani 1 1 d . . .
C81 C 0.39717(10) 0.42880(17) -0.01116(6) 0.0087(4) Uani 1 1 d . . .
C82 C 0.35441(10) 0.45774(18) -0.03542(6) 0.0111(5) Uani 1 1 d . . .
C83 C 0.35492(10) 0.54808(18) -0.03468(6) 0.0107(5) Uani 1 1 d . . .
C84 C 0.39813(10) 0.57329(17) -0.00992(6) 0.0093(5) Uani 1 1 d . . .
C85 C 0.41017(10) 0.65977(17) -0.00163(6) 0.0105(5) Uani 1 1 d . . .
H85 H 0.3908 0.7052 -0.0140 0.013 Uiso 1 1 calc R . .
C86 C 0.44867(10) 0.68513(17) 0.02353(6) 0.0094(5) Uani 1 1 d . . .
C87 C 0.45835(10) 0.77661(17) 0.03335(7) 0.0107(5) Uani 1 1 d . . .
C88 C 0.49746(10) 0.77470(17) 0.05949(7) 0.0117(5) Uani 1 1 d . . .
C89 C 0.51145(10) 0.68234(17) 0.06489(7) 0.0109(5) Uani 1 1 d . . .
C90 C 0.54905(10) 0.65358(18) 0.08989(7) 0.0123(5) Uani 1 1 d . . .
H90 H 0.5689 0.6972 0.1030 0.015 Uiso 1 1 calc R . .
C91 C 0.55976(10) 0.56541(18) 0.09708(7) 0.0117(5) Uani 1 1 d . . .
C92 C 0.59577(10) 0.53590(19) 0.12538(7) 0.0135(5) Uani 1 1 d . . .
C93 C 0.59556(10) 0.44553(18) 0.12434(7) 0.0130(5) Uani 1 1 d . . .
C94 C 0.55942(10) 0.42059(18) 0.09547(7) 0.0115(5) Uani 1 1 d . . .
C95 C 0.54858(10) 0.33408(17) 0.08647(7) 0.0119(5) Uani 1 1 d . . .
H95 H 0.5684 0.2887 0.0986 0.014 Uiso 1 1 calc R . .
C96 C 0.51070(10) 0.30865(17) 0.06084(6) 0.0100(5) Uani 1 1 d . . .
C97 C 0.49720(10) 0.21730(17) 0.05299(7) 0.0125(5) Uani 1 1 d . . .
C98 C 0.45767(10) 0.21901(17) 0.02726(7) 0.0123(5) Uani 1 1 d . . .
C99 C 0.44758(10) 0.31213(17) 0.01968(6) 0.0099(5) Uani 1 1 d . . .
C100 C 0.40878(10) 0.34127(17) -0.00459(7) 0.0109(5) Uani 1 1 d . . .
H10 H 0.3887 0.2978 -0.0176 0.013 Uiso 1 1 calc R . .
C101 C 0.31536(10) 0.39709(18) -0.05441(7) 0.0124(5) Uani 1 1 d . . .
H10B H 0.3342 0.3444 -0.0622 0.015 Uiso 1 1 calc R . .
H10C H 0.2987 0.4282 -0.0748 0.015 Uiso 1 1 calc R . .
C102 C 0.27191(11) 0.3667(2) -0.03206(8) 0.0202(6) Uani 1 1 d . . .
H10D H 0.2464 0.3288 -0.0455 0.030 Uiso 1 1 calc R . .
H10E H 0.2535 0.4188 -0.0240 0.030 Uiso 1 1 calc R . .
H10F H 0.2881 0.3333 -0.0125 0.030 Uiso 1 1 calc R . .
C103 C 0.31667(10) 0.61187(18) -0.05269(7) 0.0134(5) Uani 1 1 d . . .
H10G H 0.2995 0.5832 -0.0735 0.016 Uiso 1 1 calc R . .
H10H H 0.3363 0.6645 -0.0599 0.016 Uiso 1 1 calc R . .
C104 C 0.27377(12) 0.6420(2) -0.03006(8) 0.0215(6) Uani 1 1 d . . .
H10I H 0.2482 0.6803 -0.0433 0.032 Uiso 1 1 calc R . .
H10J H 0.2903 0.6751 -0.0105 0.032 Uiso 1 1 calc R . .
H10K H 0.2554 0.5899 -0.0220 0.032 Uiso 1 1 calc R . .
C105 C 0.42820(11) 0.85432(18) 0.01821(7) 0.0147(5) Uani 1 1 d . . .
H10L H 0.4246 0.8482 -0.0069 0.018 Uiso 1 1 calc R . .
H10W H 0.4487 0.9091 0.0239 0.018 Uiso 1 1 calc R . .
C106 C 0.37252(12) 0.8638(2) 0.03077(8) 0.0220(6) Uani 1 1 d . . .
H10T H 0.3545 0.9151 0.0197 0.033 Uiso 1 1 calc R . .
H10U H 0.3758 0.8722 0.0555 0.033 Uiso 1 1 calc R . .
H10V H 0.3519 0.8099 0.0250 0.033 Uiso 1 1 calc R . .
C107 C 0.52068(11) 0.85075(18) 0.08068(7) 0.0155(5) Uani 1 1 d . . .
H10M H 0.5132 0.9069 0.0681 0.019 Uiso 1 1 calc R . .
H10N H 0.5597 0.8435 0.0841 0.019 Uiso 1 1 calc R . .
C108 C 0.49882(12) 0.8575(2) 0.11548(8) 0.0217(6) Uani 1 1 d . . .
H10O H 0.5155 0.9078 0.1281 0.033 Uiso 1 1 calc R . .
H10P H 0.5066 0.8026 0.1283 0.033 Uiso 1 1 calc R . .
H10Q H 0.4603 0.8666 0.1124 0.033 Uiso 1 1 calc R . .
C109 C 0.62342(11) 0.59680(19) 0.15128(7) 0.0180(6) Uani 1 1 d . . .
H10R H 0.6399 0.6460 0.1393 0.022 Uiso 1 1 calc R . .
H10S H 0.6522 0.5637 0.1645 0.022 Uiso 1 1 calc R . .
C110 C 0.58621(13) 0.6357(2) 0.17595(8) 0.0232(6) Uani 1 1 d . . .
H11A H 0.6059 0.6773 0.1915 0.035 Uiso 1 1 calc R . .
H11B H 0.5718 0.5877 0.1891 0.035 Uiso 1 1 calc R . .
H11C H 0.5570 0.6671 0.1630 0.035 Uiso 1 1 calc R . .
C111 C 0.62294(11) 0.38132(19) 0.14892(7) 0.0171(6) Uani 1 1 d . . .
H11D H 0.6521 0.4124 0.1626 0.020 Uiso 1 1 calc R . .
H11E H 0.6389 0.3334 0.1360 0.020 Uiso 1 1 calc R . .
C112 C 0.58568(12) 0.3401(2) 0.17304(7) 0.0204(6) Uani 1 1 d . . .
H11K H 0.6054 0.2973 0.1881 0.031 Uiso 1 1 calc R . .
H11L H 0.5565 0.3096 0.1597 0.031 Uiso 1 1 calc R . .
H11M H 0.5713 0.3869 0.1868 0.031 Uiso 1 1 calc R . .
C113 C 0.52226(11) 0.13866(19) 0.07169(7) 0.0164(5) Uani 1 1 d . . .
H11N H 0.5612 0.1476 0.0748 0.020 Uiso 1 1 calc R . .
H11O H 0.5153 0.0848 0.0576 0.020 Uiso 1 1 calc R . .
C114 C 0.50189(13) 0.1233(2) 0.10655(8) 0.0256(7) Uani 1 1 d . . .
H11P H 0.5205 0.0727 0.1177 0.038 Uiso 1 1 calc R . .
H11Q H 0.4637 0.1109 0.1037 0.038 Uiso 1 1 calc R . .
H11R H 0.5083 0.1766 0.1206 0.038 Uiso 1 1 calc R . .
C115 C 0.42805(11) 0.14374(18) 0.00944(7) 0.0160(5) Uani 1 1 d . . .
H11F H 0.4494 0.0889 0.0129 0.019 Uiso 1 1 calc R . .
H11G H 0.4238 0.1562 -0.0153 0.019 Uiso 1 1 calc R . .
C116 C 0.37299(12) 0.1276(2) 0.02181(9) 0.0246(7) Uani 1 1 d . . .
H11H H 0.3553 0.0790 0.0087 0.037 Uiso 1 1 calc R . .
H11I H 0.3516 0.1817 0.0186 0.037 Uiso 1 1 calc R . .
H11J H 0.3769 0.1118 0.0460 0.037 Uiso 1 1 calc R . .
C117 C 0.34831(16) 0.9903(2) 0.17631(9) 0.0335(8) Uani 1 1 d . . .
H117 H 0.3621 0.9900 0.1996 0.040 Uiso 1 1 calc R . .
C118 C 0.38271(15) 0.9952(2) 0.15091(9) 0.0314(8) Uani 1 1 d . . .
H118 H 0.4199 0.9979 0.1567 0.038 Uiso 1 1 calc R . .
C119 C 0.36250(14) 0.9961(2) 0.11712(8) 0.0254(7) Uani 1 1 d . . .
H119 H 0.3859 0.9995 0.0996 0.030 Uiso 1 1 calc R . .
C120 C 0.30804(13) 0.9921(2) 0.10869(8) 0.0230(6) Uani 1 1 d . . .
H120 H 0.2941 0.9927 0.0855 0.028 Uiso 1 1 calc R . .
C121 C 0.27409(13) 0.9873(2) 0.13436(8) 0.0232(6) Uani 1 1 d . . .
H121 H 0.2368 0.9849 0.1287 0.028 Uiso 1 1 calc R . .
C122 C 0.29422(15) 0.9861(2) 0.16802(8) 0.0267(7) Uani 1 1 d . . .
H122 H 0.2709 0.9823 0.1855 0.032 Uiso 1 1 calc R . .
C123 C 0.44615(16) 0.1318(4) 0.24983(15) 0.0720(19) Uani 1 1 d . . .
H123 H 0.4086 0.1326 0.2495 0.086 Uiso 1 1 calc R . .
C124 C 0.46944(16) 0.1302(3) 0.21887(14) 0.0549(13) Uani 1 1 d . . .
H124 H 0.4481 0.1279 0.1978 0.066 Uiso 1 1 calc R . .
C125 C 0.52392(17) 0.1321(3) 0.21978(14) 0.0556(13) Uani 1 1 d . . .
H125 H 0.5406 0.1337 0.1991 0.067 Uiso 1 1 calc R . .
C126 C 0.5263(3) 0.8624(6) 0.2206(3) 0.047(2) Uani 0.60 1 d P . 1
H126 H 0.5445 0.8615 0.2006 0.056 Uiso 0.60 1 calc PR . 1
C127 C 0.4721(2) 0.8638(4) 0.21810(19) 0.0386(16) Uani 0.60 1 d P B 1
H127 H 0.4526 0.8658 0.1963 0.046 Uiso 0.60 1 calc PR B 1
C128 C 0.4453(2) 0.8623(5) 0.2477(2) 0.049(2) Uani 0.60 1 d P . 1
H128 H 0.4076 0.8613 0.2460 0.058 Uiso 0.60 1 calc PR . 1
C129 C 0.4712(6) 0.9173(7) 0.2482(3) 0.053(6) Uiso 0.20 1 d PG C -2
H129 H 0.4557 0.9728 0.2530 0.064 Uiso 0.20 1 calc PR C -2
C130 C 0.4989(6) 0.9080(8) 0.2195(3) 0.043(5) Uiso 0.20 1 d PG C -2
H130 H 0.5022 0.9571 0.2047 0.051 Uiso 0.20 1 calc PR C -2
C131 C 0.5217(6) 0.8268(9) 0.2124(3) 0.034(6) Uiso 0.20 1 d PG C -2
H131 H 0.5406 0.8204 0.1928 0.040 Uiso 0.20 1 calc PR C -2
C132 C 0.5168(8) 0.7550(6) 0.2340(5) 0.022(4) Uiso 0.20 1 d PG C -2
H132 H 0.5323 0.6995 0.2292 0.026 Uiso 0.20 1 calc PR C -2
C133 C 0.4891(8) 0.7643(7) 0.2628(5) 0.029(5) Uiso 0.20 1 d PG C -2
H133 H 0.4858 0.7152 0.2776 0.035 Uiso 0.20 1 calc PR C -2
C134 C 0.4663(6) 0.8455(10) 0.2698(3) 0.028(5) Uiso 0.20 1 d PG C -2
H134 H 0.4474 0.8518 0.2894 0.034 Uiso 0.20 1 calc PR C -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
N1B Tb1 C24 149.25(18) . .
N1A Tb1 C24 142.44(15) . .
N1B Tb1 C25 138.4(2) . .
N1A Tb1 C25 157.42(14) . .
C24 Tb1 C25 35.76(13) . .
N1B Tb1 C26 131.9(2) . .
N1A Tb1 C26 153.12(15) . .
C24 Tb1 C26 63.48(13) . .
C25 Tb1 C26 34.81(13) . .
N1B Tb1 C55 152.8(2) . .
N1A Tb1 C55 129.15(15) . .
C24 Tb1 C55 34.67(12) . .
C25 Tb1 C55 63.46(13) . .
C26 Tb1 C55 75.30(13) . .
N1B Tb1 C56 147.27(19) . .
N1A Tb1 C56 129.70(14) . .
C24 Tb1 C56 60.56(12) . .
C25 Tb1 C56 72.00(12) . .
C26 Tb1 C56 62.17(12) . .
C55 Tb1 C56 34.19(12) . .
N1B Tb1 C57 137.14(18) . .
N1A Tb1 C57 139.69(14) . .
C24 Tb1 C57 72.08(13) . .
C25 Tb1 C57 60.88(12) . .
C26 Tb1 C57 34.38(12) . .
C55 Tb1 C57 62.19(13) . .
C56 Tb1 C57 34.23(12) . .
N1B Tb1 C23 117.84(17) . .
N1A Tb1 C23 114.12(13) . .
C24 Tb1 C23 31.61(11) . .
C25 Tb1 C23 53.50(12) . .
C26 Tb1 C23 87.87(12) . .
C55 Tb1 C23 56.58(11) . .
C56 Tb1 C23 89.01(11) . .
C57 Tb1 C23 103.47(11) . .
N1B Tb1 C8 108.5(2) . .
N1A Tb1 C8 126.02(13) . .
C24 Tb1 C8 53.37(12) . .
C25 Tb1 C8 31.51(11) . .
C26 Tb1 C8 56.77(11) . .
C55 Tb1 C8 87.62(11) . .
C56 Tb1 C8 103.26(11) . .
C57 Tb1 C8 89.33(11) . .
C23 Tb1 C8 49.35(11) . .
N1B Tb1 C27 102.1(2) . .
N1A Tb1 C27 124.25(14) . .
C24 Tb1 C27 89.21(12) . .
C25 Tb1 C27 54.52(12) . .
C26 Tb1 C27 29.81(11) . .
C55 Tb1 C27 105.09(12) . .
C56 Tb1 C27 87.12(11) . .
C57 Tb1 C27 53.61(11) . .
C23 Tb1 C27 105.13(11) . .
C8 Tb1 C27 59.32(10) . .
N1B Tb2 C63 155.7(2) . .
N1A Tb2 C63 133.52(15) . .
N1B Tb2 C62 145.41(18) . .
N1A Tb2 C62 142.88(14) . .
C63 Tb2 C62 34.99(11) . .
N1B Tb2 C64 152.09(19) . .
N1A Tb2 C64 135.09(14) . .
C63 Tb2 C64 34.98(11) . .
C62 Tb2 C64 61.32(12) . .
N1B Tb2 C42 132.9(2) . .
N1A Tb2 C42 152.36(14) . .
C63 Tb2 C42 63.27(12) . .
C62 Tb2 C42 35.15(12) . .
C64 Tb2 C42 72.12(12) . .
N1B Tb2 C44 137.81(18) . .
N1A Tb2 C44 142.78(13) . .
C63 Tb2 C44 63.16(12) . .
C62 Tb2 C44 72.23(12) . .
C64 Tb2 C44 34.90(12) . .
C42 Tb2 C44 60.37(12) . .
N1B Tb2 C43 128.5(2) . .
N1A Tb2 C43 150.28(14) . .
C63 Tb2 C43 75.53(12) . .
C62 Tb2 C43 62.93(12) . .
C64 Tb2 C43 62.50(11) . .
C42 Tb2 C43 34.39(12) . .
C44 Tb2 C43 34.05(11) . .
N1B Tb2 C61 114.98(17) . .
N1A Tb2 C61 113.44(13) . .
C63 Tb2 C61 56.58(11) . .
C62 Tb2 C61 31.18(11) . .
C64 Tb2 C61 89.55(11) . .
C42 Tb2 C61 52.54(11) . .
C44 Tb2 C61 103.08(11) . .
C43 Tb2 C61 86.60(11) . .
N1B Tb2 C65 121.59(19) . .
N1A Tb2 C65 104.84(13) . .
C63 Tb2 C65 56.41(11) . .
C62 Tb2 C65 89.37(11) . .
C64 Tb2 C65 30.97(10) . .
C42 Tb2 C65 102.73(11) . .
C44 Tb2 C65 52.01(11) . .
C43 Tb2 C65 85.78(10) . .
C61 Tb2 C65 112.31(10) . .
N1B Tb2 C77 125.4(2) . .
N1A Tb2 C77 103.17(14) . .
C63 Tb2 C77 30.50(11) . .
C62 Tb2 C77 55.10(11) . .
C64 Tb2 C77 54.98(11) . .
C42 Tb2 C77 89.34(11) . .
C44 Tb2 C77 89.06(11) . .
C43 Tb2 C77 106.03(11) . .
C61 Tb2 C77 59.23(10) . .
C65 Tb2 C77 59.03(10) . .
N1B Tb3 N1A 23.9(2) . .
N1B Tb3 C37 152.82(17) . .
N1A Tb3 C37 146.80(14) . .
Tb6 Tb3 C17 78.6(11) . .
N1B Tb3 C17 139.3(2) . .
N1A Tb3 C17 160.33(14) . .
C37 Tb3 C17 35.80(11) . .
N1B Tb3 C38 154.3(2) . .
N1A Tb3 C38 130.70(14) . .
C37 Tb3 C38 35.11(11) . .
C17 Tb3 C38 63.64(11) . .
N1B Tb3 C18 130.1(2) . .
N1A Tb3 C18 149.57(14) . .
C37 Tb3 C18 63.34(11) . .
C17 Tb3 C18 34.80(11) . .
C38 Tb3 C18 74.78(11) . .
N1B Tb3 C39 144.53(18) . .
N1A Tb3 C39 127.80(14) . .
C37 Tb3 C39 60.80(11) . .
C17 Tb3 C39 71.83(11) . .
C38 Tb3 C39 34.08(11) . .
C18 Tb3 C39 61.33(11) . .
N1B Tb3 C19 133.61(18) . .
N1A Tb3 C19 135.49(13) . .
C37 Tb3 C19 71.91(11) . .
C17 Tb3 C19 60.43(11) . .
C38 Tb3 C19 61.83(11) . .
C18 Tb3 C19 33.58(11) . .
C39 Tb3 C19 33.97(10) . .
N1B Tb3 C36 120.68(17) . .
N1A Tb3 C36 118.10(13) . .
C37 Tb3 C36 32.41(10) . .
C17 Tb3 C36 54.20(10) . .
C38 Tb3 C36 57.79(10) . .
C18 Tb3 C36 88.54(10) . .
C39 Tb3 C36 90.07(10) . .
C19 Tb3 C36 104.09(10) . .
N1B Tb3 C16 109.4(2) . .
N1A Tb3 C16 128.18(14) . .
C37 Tb3 C16 54.25(10) . .
C17 Tb3 C16 32.16(10) . .
C38 Tb3 C16 88.87(10) . .
C18 Tb3 C16 57.15(10) . .
C39 Tb3 C16 103.84(10) . .
C19 Tb3 C16 89.19(10) . .
C36 Tb3 C16 50.20(9) . .
N1B Tb3 C49 124.4(2) . .
N1A Tb3 C49 101.47(14) . .
C37 Tb3 C49 55.09(10) . .
C17 Tb3 C49 89.74(10) . .
C38 Tb3 C49 30.09(10) . .
C18 Tb3 C49 104.83(10) . .
C39 Tb3 C49 53.57(10) . .
C19 Tb3 C49 86.91(10) . .
C36 Tb3 C49 60.15(9) . .
C16 Tb3 C49 106.51(9) . .
Tb5 N1A Tb6 109.9(5) . .
Tb1 N1A Tb3 117.65(19) . .
Tb1 N1A Tb2 116.78(18) . .
Tb3 N1A Tb2 111.63(18) . .
Tb5 N1A Tb4 117.3(4) . .
Tb6 N1A Tb4 104.6(5) . .
N1A Tb4 C25 152.1(7) . .
N1A Tb4 C26 151.5(6) . .
C25 Tb4 C26 35.6(2) . .
N1A Tb4 C8 142.8(6) . .
C25 Tb4 C8 35.1(2) . .
C26 Tb4 C8 62.7(3) . .
N1A Tb4 C27 144.0(6) . .
C25 Tb4 C27 60.9(3) . .
C26 Tb4 C27 34.2(2) . .
C8 Tb4 C27 69.9(3) . .
N1A Tb4 C9 135.3(6) . .
C25 Tb4 C9 61.1(3) . .
C26 Tb4 C9 72.3(3) . .
C8 Tb4 C9 32.9(2) . .
C27 Tb4 C9 58.7(3) . .
N1A Tb4 C10 137.1(6) . .
C25 Tb4 C10 69.8(3) . .
C26 Tb4 C10 60.4(3) . .
C8 Tb4 C10 57.2(3) . .
C27 Tb4 C10 32.9(2) . .
C9 Tb4 C10 31.25(19) . .
N1A Tb4 C24 119.5(6) . .
C25 Tb4 C24 32.6(2) . .
C26 Tb4 C24 59.3(3) . .
C8 Tb4 C24 53.6(3) . .
C27 Tb4 C24 91.1(4) . .
C9 Tb4 C24 86.2(4) . .
C10 Tb4 C24 101.9(4) . .
N1A Tb4 C57 120.0(5) . .
C25 Tb4 C57 57.0(3) . .
C26 Tb4 C57 31.70(19) . .
C8 Tb4 C57 90.7(4) . .
C27 Tb4 C57 55.1(3) . .
C9 Tb4 C57 104.0(4) . .
C10 Tb4 C57 87.2(4) . .
C24 Tb4 C57 62.9(3) . .
N1A Tb4 C7 113.5(5) . .
C25 Tb4 C7 53.0(3) . .
C26 Tb4 C7 87.6(4) . .
C8 Tb4 C7 30.60(17) . .
C27 Tb4 C7 100.5(4) . .
C9 Tb4 C7 54.0(2) . .
C10 Tb4 C7 84.0(4) . .
C24 Tb4 C7 49.9(2) . .
C57 Tb4 C7 107.9(4) . .
N1A Tb4 C23 104.6(5) . .
C25 Tb4 C23 50.9(3) . .
C26 Tb4 C23 84.7(4) . .
C8 Tb4 C23 49.7(2) . .
C27 Tb4 C23 111.0(4) . .
C9 Tb4 C23 80.0(3) . .
C10 Tb4 C23 106.8(4) . .
C24 Tb4 C23 29.15(16) . .
C57 Tb4 C23 92.0(4) . .
C7 Tb4 C23 28.39(15) . .
N1A Tb5 C63 170.2(5) . .
N1A Tb5 C77 133.6(4) . .
C63 Tb5 C77 37.32(17) . .
N1A Tb5 C62 151.8(4) . .
C63 Tb5 C62 35.88(16) . .
C77 Tb5 C62 62.4(2) . .
N1A Tb5 C64 143.6(4) . .
C63 Tb5 C64 36.11(16) . .
C77 Tb5 C64 62.6(2) . .
C62 Tb5 C64 60.7(2) . .
N1A Tb5 C76 111.9(4) . .
C63 Tb5 C76 62.3(2) . .
C77 Tb5 C76 33.31(15) . .
C62 Tb5 C76 68.3(2) . .
C64 Tb5 C76 94.5(3) . .
N1A Tb5 C61 123.7(3) . .
C63 Tb5 C61 60.4(2) . .
C77 Tb5 C61 67.7(2) . .
C62 Tb5 C61 32.33(14) . .
C64 Tb5 C61 92.0(3) . .
C76 Tb5 C61 53.44(18) . .
N1A Tb5 C78 108.1(4) . .
C63 Tb5 C78 62.1(2) . .
C77 Tb5 C78 32.89(16) . .
C62 Tb5 C78 93.9(3) . .
C64 Tb5 C78 68.6(2) . .
C76 Tb5 C78 51.71(19) . .
C61 Tb5 C78 99.3(3) . .
N1A Tb5 C65 114.8(3) . .
C63 Tb5 C65 60.8(2) . .
C77 Tb5 C65 68.0(2) . .
C62 Tb5 C65 92.2(2) . .
C64 Tb5 C65 32.56(14) . .
C76 Tb5 C65 100.0(3) . .
C61 Tb5 C65 121.1(3) . .
C78 Tb5 C65 53.95(18) . .
N1A Tb5 C75 108.5(3) . .
C63 Tb5 C75 70.6(2) . .
C77 Tb5 C75 57.0(2) . .
C62 Tb5 C75 56.88(19) . .
C64 Tb5 C75 106.7(3) . .
C76 Tb5 C75 29.43(13) . .
C61 Tb5 C75 29.63(13) . .
C78 Tb5 C75 81.0(2) . .
C65 Tb5 C75 124.5(3) . .
N1A Tb5 C42 131.1(4) . .
C63 Tb5 C42 58.7(2) . .
C77 Tb5 C42 92.0(3) . .
C62 Tb5 C42 30.87(14) . .
C64 Tb5 C42 64.9(2) . .
C76 Tb5 C42 97.9(2) . .
C61 Tb5 C42 49.75(17) . .
C78 Tb5 C42 120.8(3) . .
C65 Tb5 C42 96.0(2) . .
C75 Tb5 C42 79.3(2) . .
N1A Tb6 C16 160.0(8) . .
N1A Tb6 C17 163.6(8) . .
C16 Tb6 C17 36.3(2) . .
N1A Tb6 C35 133.2(7) . .
C16 Tb6 C35 34.4(2) . .
C17 Tb6 C35 57.9(3) . .
N1A Tb6 C37 135.3(7) . .
C16 Tb6 C37 58.0(3) . .
C17 Tb6 C37 34.8(2) . .
C35 Tb6 C37 56.1(3) . .
N1A Tb6 C36 124.0(6) . .
C16 Tb6 C36 56.3(3) . .
C17 Tb6 C36 56.6(3) . .
C35 Tb6 C36 33.0(2) . .
C37 Tb6 C36 33.1(2) . .
N1A Tb6 C18 136.6(7) . .
C16 Tb6 C18 60.5(3) . .
C17 Tb6 C18 33.5(2) . .
C35 Tb6 C18 90.0(4) . .
C37 Tb6 C18 59.3(3) . .
C36 Tb6 C18 88.5(4) . .
N1A Tb6 C15 134.2(7) . .
C16 Tb6 C15 32.2(2) . .
C17 Tb6 C15 60.4(3) . .
C35 Tb6 C15 56.7(3) . .
C37 Tb6 C15 89.3(4) . .
C36 Tb6 C15 86.3(4) . .
C18 Tb6 C15 67.8(3) . .
N1A Tb6 C4 123.6(6) . .
C16 Tb6 C4 64.5(3) . .
C17 Tb6 C4 55.5(3) . .
C35 Tb6 C4 98.8(5) . .
C37 Tb6 C4 87.6(4) . .
C36 Tb6 C4 111.4(5) . .
C18 Tb6 C4 30.13(18) . .
C15 Tb6 C4 53.2(3) . .
N1A Tb6 C38 109.1(6) . .
C16 Tb6 C38 87.2(4) . .
C17 Tb6 C38 56.7(3) . .
C35 Tb6 C38 83.8(4) . .
C37 Tb6 C38 30.04(19) . .
C36 Tb6 C38 53.7(3) . .
C18 Tb6 C38 64.9(3) . .
C15 Tb6 C38 116.7(5) . .
C4 Tb6 C38 94.5(4) . .
N1A Tb6 C3 123.2(6) . .
C16 Tb6 C3 53.4(3) . .
C17 Tb6 C3 65.0(3) . .
C35 Tb6 C3 84.1(4) . .
C37 Tb6 C3 99.7(4) . .
C36 Tb6 C3 109.6(5) . .
C18 Tb6 C3 54.0(3) . .
C15 Tb6 C3 28.79(17) . .
C4 Tb6 C3 28.78(16) . .
C38 Tb6 C3 117.4(5) . .
Tb1 N1B Tb3 118.8(3) . .
Tb1 N1B Tb2 117.8(3) . .
Tb3 N1B Tb2 112.1(3) . .
C2 C1 C5 108.0(3) . .
C2 C1 C9 120.8(3) . .
C5 C1 C9 121.8(3) . .
C1 C2 C12 121.2(3) . .
C1 C2 C3 108.1(3) . .
C12 C2 C3 121.1(3) . .
C15 C3 C2 121.2(3) . .
C15 C3 C4 120.7(3) . .
C2 C3 C4 109.0(3) . .
C15 C3 Tb6 65.7(3) . .
C2 C3 Tb6 105.4(3) . .
C4 C3 Tb6 72.5(3) . .
C3 C4 C18 123.5(3) . .
C3 C4 C5 106.1(3) . .
C18 C4 C5 123.4(3) . .
C3 C4 Tb6 78.7(3) . .
C18 C4 Tb6 66.2(3) . .
C5 C4 Tb6 102.7(3) . .
C3 C4 Tb3 92.57(18) . .
C18 C4 Tb3 58.09(15) . .
C5 C4 Tb3 97.64(18) . .
C6 C5 C1 120.5(3) . .
C6 C5 C4 121.0(3) . .
C1 C5 C4 108.8(3) . .
C5 C6 C20 116.6(3) . .
C5 C6 C7 118.2(3) . .
C20 C6 C7 118.2(3) . .
C23 C7 C8 108.2(3) . .
C23 C7 C6 122.7(3) . .
C8 C7 C6 122.3(3) . .
C23 C7 Tb4 81.8(3) . .
C8 C7 Tb4 59.2(3) . .
C6 C7 Tb4 101.1(3) . .
C23 C7 Tb1 67.10(17) . .
C8 C7 Tb1 67.08(17) . .
C6 C7 Tb1 107.98(18) . .
C9 C8 C7 118.6(3) . .
C9 C8 C25 123.8(3) . .
C7 C8 C25 109.4(3) . .
C9 C8 Tb4 80.5(4) . .
C7 C8 Tb4 90.2(3) . .
C25 C8 Tb4 71.4(3) . .
C9 C8 Tb1 95.46(19) . .
C7 C8 Tb1 84.51(18) . .
C25 C8 Tb1 60.85(16) . .
C10 C9 C8 116.7(3) . .
C10 C9 C1 117.7(3) . .
C8 C9 C1 118.2(3) . .
C10 C9 Tb4 75.2(3) . .
C8 C9 Tb4 66.5(3) . .
C1 C9 Tb4 102.0(3) . .
C9 C10 C11 121.3(3) . .
C9 C10 C27 120.9(3) . .
C11 C10 C27 108.9(3) . .
C9 C10 Tb4 73.6(3) . .
C11 C10 Tb4 101.3(3) . .
C27 C10 Tb4 67.4(3) . .
C12 C11 C10 121.3(3) . .
C12 C11 C29 120.7(3) . .
C10 C11 C29 108.1(3) . .
C11 C12 C2 117.6(3) . .
C11 C12 C13 118.1(3) . .
C2 C12 C13 117.6(3) . .
C12 C13 C14 120.9(3) . .
C12 C13 C31 120.7(3) . .
C14 C13 C31 108.5(3) . .
C15 C14 C33 121.4(3) . .
C15 C14 C13 121.3(3) . .
C33 C14 C13 107.3(3) . .
C3 C15 C14 117.7(3) . .
C3 C15 C16 116.6(3) . .
C14 C15 C16 118.8(3) . .
C3 C15 Tb6 85.5(3) . .
C14 C15 Tb6 98.9(4) . .
C16 C15 Tb6 59.8(3) . .
C35 C16 C15 118.5(3) . .
C35 C16 C17 109.1(3) . .
C15 C16 C17 124.3(3) . .
C35 C16 Tb6 78.9(4) . .
C15 C16 Tb6 87.9(4) . .
C17 C16 Tb6 74.1(4) . .
C35 C16 Tb3 83.22(17) . .
C15 C16 Tb3 96.26(18) . .
C17 C16 Tb3 61.54(15) . .
C18 C17 C16 117.8(3) . .
C18 C17 C37 120.7(3) . .
C16 C17 C37 106.9(3) . .
C18 C17 Tb6 82.5(4) . .
C16 C17 Tb6 69.6(4) . .
C37 C17 Tb6 78.6(4) . .
C18 C17 Tb3 74.59(16) . .
C16 C17 Tb3 86.29(17) . .
C37 C17 Tb3 71.47(16) . .
C4 C18 C19 115.1(3) . .
C4 C18 C17 116.6(3) . .
C19 C18 C17 117.6(3) . .
C4 C18 Tb3 92.26(18) . .
C19 C18 Tb3 74.88(17) . .
C17 C18 Tb3 70.61(16) . .
C4 C18 Tb6 83.6(3) . .
C19 C18 Tb6 90.1(4) . .
C17 C18 Tb6 64.0(3) . .
C18 C19 C20 120.2(3) . .
C18 C19 C39 121.4(3) . .
C20 C19 C39 106.7(3) . .
C18 C19 Tb3 71.54(16) . .
C20 C19 Tb3 93.81(18) . .
C39 C19 Tb3 72.31(16) . .
C18 C19 Tb6 61.2(3) . .
C20 C19 Tb6 97.2(3) . .
C39 C19 Tb6 81.0(3) . .
C21 C20 C6 119.2(3) . .
C21 C20 C19 109.4(3) . .
C6 C20 C19 123.4(3) . .
C21 C20 Tb3 88.01(18) . .
C6 C20 Tb3 96.14(18) . .
C19 C20 Tb3 57.14(15) . .
C20 C21 C40 107.8(3) . .
C20 C21 C22 122.6(3) . .
C40 C21 C22 122.2(3) . .
C53 C22 C23 117.3(3) . .
C53 C22 C21 117.6(3) . .
C23 C22 C21 118.5(3) . .
C7 C23 C22 118.6(3) . .
C7 C23 C24 109.2(3) . .
C22 C23 C24 123.9(3) . .
C7 C23 Tb1 84.64(19) . .
C22 C23 Tb1 95.35(19) . .
C24 C23 Tb1 60.61(16) . .
C7 C23 Tb4 69.8(3) . .
C22 C23 Tb4 102.7(3) . .
C24 C23 Tb4 67.3(3) . .
C55 C24 C23 118.2(3) . .
C55 C24 C25 121.7(3) . .
C23 C24 C25 106.7(3) . .
C55 C24 Tb1 74.20(18) . .
C23 C24 Tb1 87.78(18) . .
C25 C24 Tb1 72.34(17) . .
C55 C24 Tb4 89.1(3) . .
C23 C24 Tb4 83.5(3) . .
C25 C24 Tb4 60.1(3) . .
C8 C25 C26 118.5(3) . .
C8 C25 C24 106.4(3) . .
C26 C25 C24 120.9(3) . .
C8 C25 Tb4 73.4(3) . .
C26 C25 Tb4 72.2(3) . .
C24 C25 Tb4 87.3(4) . .
C8 C25 Tb1 87.64(18) . .
C26 C25 Tb1 73.71(17) . .
C24 C25 Tb1 71.89(17) . .
C27 C26 C25 116.7(3) . .
C27 C26 C57 115.3(3) . .
C25 C26 C57 117.0(3) . .
C27 C26 Tb4 75.5(4) . .
C25 C26 Tb4 72.3(3) . .
C57 C26 Tb4 89.1(4) . .
C27 C26 Tb1 91.44(19) . .
C25 C26 Tb1 71.48(18) . .
C57 C26 Tb1 74.23(18) . .
C26 C27 C28 124.2(3) . .
C26 C27 C10 123.1(3) . .
C28 C27 C10 105.8(3) . .
C26 C27 Tb4 70.3(4) . .
C28 C27 Tb4 96.3(3) . .
C10 C27 Tb4 79.7(3) . .
C26 C27 Tb1 58.75(17) . .
C28 C27 Tb1 96.48(19) . .
C10 C27 Tb1 93.06(19) . .
C59 C28 C29 120.6(3) . .
C59 C28 C27 120.2(3) . .
C29 C28 C27 109.7(3) . .
C59 C28 Tb4 89.1(3) . .
C29 C28 Tb4 94.9(3) . .
C27 C28 Tb4 54.9(3) . .
C30 C29 C28 121.4(3) . .
C30 C29 C11 121.4(3) . .
C28 C29 C11 107.5(3) . .
C29 C30 C31 117.6(3) . .
C29 C30 C41 118.9(3) . .
C31 C30 C41 116.9(3) . .
C30 C31 C32 120.5(3) . .
C30 C31 C13 121.1(3) . .
C32 C31 C13 108.7(3) . .
C31 C32 C43 123.5(3) . .
C31 C32 C33 106.3(3) . .
C43 C32 C33 123.2(3) . .
C31 C32 Tb2 95.32(19) . .
C43 C32 Tb2 56.99(16) . .
C33 C32 Tb2 95.95(19) . .
C34 C33 C14 120.8(3) . .
C34 C33 C32 119.9(3) . .
C14 C33 C32 109.2(3) . .
C33 C34 C45 117.3(3) . .
C33 C34 C35 117.6(3) . .
C45 C34 C35 118.5(3) . .
C16 C35 C36 107.8(3) . .
C16 C35 C34 122.5(3) . .
C36 C35 C34 122.7(3) . .
C16 C35 Tb6 66.8(3) . .
C36 C35 Tb6 76.4(4) . .
C34 C35 Tb6 98.6(4) . .
C16 C35 Tb3 67.99(16) . .
C36 C35 Tb3 66.14(15) . .
C34 C35 Tb3 107.60(18) . .
C47 C36 C35 118.2(3) . .
C47 C36 C37 123.9(3) . .
C35 C36 C37 110.0(3) . .
C47 C36 Tb6 96.9(3) . .
C35 C36 Tb6 70.6(4) . .
C37 C36 Tb6 73.0(4) . .
C47 C36 Tb3 94.27(17) . .
C35 C36 Tb3 84.83(17) . .
C37 C36 Tb3 62.41(15) . .
C36 C37 C38 117.8(3) . .
C36 C37 C17 106.1(3) . .
C38 C37 C17 121.2(3) . .
C36 C37 Tb3 85.18(17) . .
C38 C37 Tb3 74.07(16) . .
C17 C37 Tb3 72.73(16) . .
C36 C37 Tb6 73.8(4) . .
C38 C37 Tb6 89.4(4) . .
C17 C37 Tb6 66.6(3) . .
C49 C38 C39 115.4(3) . .
C49 C38 C37 116.9(3) . .
C39 C38 C37 116.8(3) . .
C49 C38 Tb3 91.47(18) . .
C39 C38 Tb3 74.93(16) . .
C37 C38 Tb3 70.82(16) . .
C49 C38 Tb6 93.1(3) . .
C39 C38 Tb6 84.1(3) . .
C37 C38 Tb6 60.5(3) . .
C38 C39 C40 119.6(3) . .
C38 C39 C19 122.1(3) . .
C40 C39 C19 106.9(3) . .
C38 C39 Tb3 70.99(16) . .
C40 C39 Tb3 93.61(18) . .
C19 C39 Tb3 73.72(16) . .
C51 C40 C21 119.2(3) . .
C51 C40 C39 124.0(3) . .
C21 C40 C39 109.1(3) . .
C51 C40 Tb3 96.17(18) . .
C21 C40 Tb3 88.74(18) . .
C39 C40 Tb3 57.12(15) . .
C60 C41 C30 118.8(3) . .
C60 C41 C42 109.4(3) . .
C30 C41 C42 123.9(3) . .
C60 C41 Tb2 84.97(18) . .
C30 C41 Tb2 96.86(19) . .
C42 C41 Tb2 59.58(16) . .
C41 C42 C43 118.4(3) . .
C41 C42 C62 106.6(3) . .
C43 C42 C62 121.4(3) . .
C41 C42 Tb2 89.73(19) . .
C43 C42 Tb2 73.11(17) . .
C62 C42 Tb2 71.56(18) . .
C41 C42 Tb5 92.5(2) . .
C43 C42 Tb5 82.6(2) . .
C62 C42 Tb5 59.0(2) . .
C32 C43 C44 116.6(3) . .
C32 C43 C42 116.4(3) . .
C44 C43 C42 117.1(3) . .
C32 C43 Tb2 93.75(19) . .
C44 C43 Tb2 72.75(17) . .
C42 C43 Tb2 72.50(18) . .
C43 C44 C45 118.2(3) . .
C43 C44 C64 121.7(3) . .
C45 C44 C64 106.8(3) . .
C43 C44 Tb2 73.20(17) . .
C45 C44 Tb2 90.23(18) . .
C64 C44 Tb2 71.60(16) . .
C43 C44 Tb5 83.4(2) . .
C45 C44 Tb5 92.3(2) . .
C64 C44 Tb5 58.8(2) . .
C34 C45 C46 118.9(3) . .
C34 C45 C44 124.3(3) . .
C46 C45 C44 109.2(3) . .
C34 C45 Tb2 97.35(18) . .
C46 C45 Tb2 85.30(17) . .
C44 C45 Tb2 59.30(15) . .
C65 C46 C45 107.9(3) . .
C65 C46 C47 123.0(3) . .
C45 C46 C47 122.7(3) . .
C48 C47 C36 117.8(3) . .
C48 C47 C46 117.3(3) . .
C36 C47 C46 118.6(3) . .
C47 C48 C67 120.4(3) . .
C47 C48 C49 119.7(3) . .
C67 C48 C49 110.1(3) . .
C50 C49 C38 123.8(3) . .
C50 C49 C48 105.8(3) . .
C38 C49 C48 123.3(3) . .
C50 C49 Tb3 97.67(18) . .
C38 C49 Tb3 58.43(15) . .
C48 C49 Tb3 91.91(17) . .
C51 C50 C49 121.0(3) . .
C51 C50 C68 120.5(3) . .
C49 C50 C68 109.1(3) . .
C50 C51 C40 116.0(3) . .
C50 C51 C52 118.1(3) . .
C40 C51 C52 118.6(3) . .
C53 C52 C51 121.0(3) . .
C53 C52 C70 108.1(3) . .
C51 C52 C70 121.2(3) . .
C22 C53 C52 121.1(3) . .
C22 C53 C54 120.1(3) . .
C52 C53 C54 109.1(3) . .
C55 C54 C71 124.2(3) . .
C55 C54 C53 123.0(3) . .
C71 C54 C53 105.6(3) . .
C55 C54 Tb1 57.92(17) . .
C71 C54 Tb1 96.9(2) . .
C53 C54 Tb1 93.12(19) . .
C54 C55 C24 117.2(3) . .
C54 C55 C56 115.6(3) . .
C24 C55 C56 116.6(3) . .
C54 C55 Tb1 92.61(19) . .
C24 C55 Tb1 71.13(18) . .
C56 C55 Tb1 73.96(19) . .
C55 C56 C73 119.2(3) . .
C55 C56 C57 122.3(3) . .
C73 C56 C57 106.7(3) . .
C55 C56 Tb1 71.85(18) . .
C73 C56 Tb1 92.55(18) . .
C57 C56 Tb1 73.07(18) . .
C58 C57 C26 119.2(3) . .
C58 C57 C56 106.8(3) . .
C26 C57 C56 121.3(3) . .
C58 C57 Tb1 91.94(19) . .
C26 C57 Tb1 71.39(18) . .
C56 C57 Tb1 72.70(18) . .
C58 C57 Tb4 90.4(3) . .
C26 C57 Tb4 59.2(3) . .
C56 C57 Tb4 87.9(3) . .
C74 C58 C59 118.2(3) . .
C74 C58 C57 109.6(3) . .
C59 C58 C57 124.2(3) . .
C74 C58 Tb1 87.71(19) . .
C59 C58 Tb1 95.30(19) . .
C57 C58 Tb1 58.48(16) . .
C28 C59 C58 116.6(3) . .
C28 C59 C60 117.8(3) . .
C58 C59 C60 118.7(3) . .
C41 C60 C59 122.2(3) . .
C41 C60 C61 108.0(3) . .
C59 C60 C61 123.0(3) . .
C75 C61 C60 117.7(3) . .
C75 C61 C62 124.7(3) . .
C60 C61 C62 109.3(3) . .
C75 C61 Tb5 80.5(3) . .
C60 C61 Tb5 97.9(3) . .
C62 C61 Tb5 65.3(2) . .
C75 C61 Tb2 94.36(19) . .
C60 C61 Tb2 86.66(19) . .
C62 C61 Tb2 60.22(16) . .
C61 C62 C63 118.3(3) . .
C61 C62 C42 106.6(3) . .
C63 C62 C42 121.4(3) . .
C61 C62 Tb2 88.60(19) . .
C63 C62 Tb2 72.28(17) . .
C42 C62 Tb2 73.29(18) . .
C61 C62 Tb5 82.4(2) . .
C63 C62 Tb5 62.6(2) . .
C42 C62 Tb5 90.1(3) . .
C77 C63 C64 115.8(3) . .
C77 C63 C62 116.1(3) . .
C64 C63 C62 116.3(3) . .
C77 C63 Tb5 73.2(3) . .
C64 C63 Tb5 80.6(3) . .
C62 C63 Tb5 81.5(3) . .
C77 C63 Tb2 90.23(18) . .
C64 C63 Tb2 72.74(17) . .
C62 C63 Tb2 72.73(17) . .
C65 C64 C63 118.6(3) . .
C65 C64 C44 106.4(3) . .
C63 C64 C44 121.8(3) . .
C65 C64 Tb2 89.24(18) . .
C63 C64 Tb2 72.28(16) . .
C44 C64 Tb2 73.50(17) . .
C65 C64 Tb5 82.2(2) . .
C63 C64 Tb5 63.3(2) . .
C44 C64 Tb5 90.4(3) . .
C46 C65 C66 118.5(3) . .
C46 C65 C64 109.6(3) . .
C66 C65 C64 124.6(3) . .
C46 C65 Tb5 97.9(2) . .
C66 C65 Tb5 81.9(2) . .
C64 C65 Tb5 65.2(2) . .
C46 C65 Tb2 87.06(17) . .
C66 C65 Tb2 95.83(18) . .
C64 C65 Tb2 59.79(15) . .
C78 C66 C67 118.6(3) . .
C78 C66 C65 115.9(3) . .
C67 C66 C65 118.3(3) . .
C78 C66 Tb5 67.6(2) . .
C67 C66 Tb5 109.2(2) . .
C65 C66 Tb5 68.2(2) . .
C66 C67 C48 122.3(3) . .
C66 C67 C68 120.6(3) . .
C48 C67 C68 107.2(3) . .
C69 C68 C67 121.1(3) . .
C69 C68 C50 121.1(3) . .
C67 C68 C50 107.8(3) . .
C68 C69 C70 118.1(3) . .
C68 C69 C79 117.3(3) . .
C70 C69 C79 117.8(3) . .
C69 C70 C52 120.8(3) . .
C69 C70 C71 120.9(3) . .
C52 C70 C71 108.1(3) . .
C72 C71 C70 121.3(3) . .
C72 C71 C54 120.3(3) . .
C70 C71 C54 109.1(3) . .
C71 C72 C80 118.1(3) . .
C71 C72 C73 116.6(3) . .
C80 C72 C73 118.4(3) . .
C74 C73 C72 119.4(3) . .
C74 C73 C56 108.7(3) . .
C72 C73 C56 123.9(3) . .
C74 C73 Tb1 86.89(18) . .
C72 C73 Tb1 96.46(18) . .
C56 C73 Tb1 57.79(16) . .
C58 C74 C73 108.1(3) . .
C58 C74 C75 122.9(3) . .
C73 C74 C75 122.1(3) . .
C76 C75 C61 116.9(3) . .
C76 C75 C74 117.5(3) . .
C61 C75 C74 119.1(3) . .
C76 C75 Tb5 68.3(2) . .
C61 C75 Tb5 69.9(2) . .
C74 C75 Tb5 107.9(2) . .
C75 C76 C80 121.4(3) . .
C75 C76 C77 120.3(3) . .
C80 C76 C77 108.9(3) . .
C75 C76 Tb5 82.2(2) . .
C80 C76 Tb5 99.5(2) . .
C77 C76 Tb5 58.5(2) . .
C63 C77 C78 123.9(3) . .
C63 C77 C76 123.3(3) . .
C78 C77 C76 105.9(3) . .
C63 C77 Tb5 69.5(3) . .
C78 C77 Tb5 88.5(3) . .
C76 C77 Tb5 88.2(3) . .
C63 C77 Tb2 59.27(16) . .
C78 C77 Tb2 95.03(18) . .
C76 C77 Tb2 93.96(17) . .
C66 C78 C79 120.6(3) . .
C66 C78 C77 120.9(3) . .
C79 C78 C77 109.3(3) . .
C66 C78 Tb5 82.9(2) . .
C79 C78 Tb5 99.2(2) . .
C77 C78 Tb5 58.6(2) . .
C78 C79 C69 121.5(3) . .
C78 C79 C80 108.1(3) . .
C69 C79 C80 120.6(3) . .
C72 C80 C76 120.9(3) . .
C72 C80 C79 121.0(3) . .
C76 C80 C79 107.6(3) . .
N2 Ni1 N4 176.85(9) . .
N2 Ni1 N3 90.08(9) . .
N4 Ni1 N3 90.00(9) . .
N2 Ni1 N5 90.00(9) . .
N4 Ni1 N5 89.78(9) . .
N3 Ni1 N5 177.67(9) . .
C84 N2 C81 104.2(2) . .
C84 N2 Ni1 127.76(17) . .
C81 N2 Ni1 127.99(17) . .
C86 N3 C89 104.0(2) . .
C86 N3 Ni1 127.85(17) . .
C89 N3 Ni1 128.17(17) . .
C94 N4 C91 104.6(2) . .
C94 N4 Ni1 127.80(17) . .
C91 N4 Ni1 127.58(17) . .
C96 N5 C99 104.0(2) . .
C96 N5 Ni1 128.22(17) . .
C99 N5 Ni1 127.73(17) . .
C100 C81 N2 125.0(2) . .
C100 C81 C82 123.4(2) . .
N2 C81 C82 111.6(2) . .
C83 C82 C81 106.4(2) . .
C83 C82 C101 128.7(2) . .
C81 C82 C101 124.6(2) . .
C82 C83 C84 106.4(2) . .
C82 C83 C103 128.9(2) . .
C84 C83 C103 124.6(2) . .
C85 C84 N2 125.3(2) . .
C85 C84 C83 123.2(2) . .
N2 C84 C83 111.5(2) . .
C84 C85 C86 124.2(2) . .
C84 C85 H85 117.9 . .
C86 C85 H85 117.9 . .
N3 C86 C85 124.8(2) . .
N3 C86 C87 112.0(2) . .
C85 C86 C87 123.2(2) . .
C88 C87 C86 106.0(2) . .
C88 C87 C105 129.0(2) . .
C86 C87 C105 124.9(2) . .
C87 C88 C89 106.4(2) . .
C87 C88 C107 128.6(2) . .
C89 C88 C107 124.9(2) . .
C90 C89 N3 124.8(2) . .
C90 C89 C88 123.5(2) . .
N3 C89 C88 111.6(2) . .
C89 C90 C91 124.1(2) . .
C89 C90 H90 118.0 . .
C91 C90 H90 118.0 . .
C90 C91 N4 125.3(2) . .
C90 C91 C92 123.6(2) . .
N4 C91 C92 111.1(2) . .
C93 C92 C91 106.5(2) . .
C93 C92 C109 129.3(2) . .
C91 C92 C109 124.1(2) . .
C92 C93 C94 106.5(2) . .
C92 C93 C111 128.8(2) . .
C94 C93 C111 124.5(2) . .
C95 C94 N4 125.4(2) . .
C95 C94 C93 123.3(2) . .
N4 C94 C93 111.3(2) . .
C94 C95 C96 124.2(2) . .
C94 C95 H95 117.9 . .
C96 C95 H95 117.9 . .
N5 C96 C95 124.5(2) . .
N5 C96 C97 111.7(2) . .
C95 C96 C97 123.7(2) . .
C98 C97 C96 106.6(2) . .
C98 C97 C113 129.0(3) . .
C96 C97 C113 124.3(2) . .
C97 C98 C99 106.0(2) . .
C97 C98 C115 129.7(2) . .
C99 C98 C115 124.3(2) . .
N5 C99 C100 124.9(2) . .
N5 C99 C98 111.7(2) . .
C100 C99 C98 123.5(2) . .
C81 C100 C99 124.4(2) . .
C81 C100 H10 117.8 . .
C99 C100 H10 117.8 . .
C82 C101 C102 111.7(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 112.1(2) . .
C83 C103 H10G 109.2 . .
C104 C103 H10G 109.2 . .
C83 C103 H10H 109.2 . .
C104 C103 H10H 109.2 . .
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 113.2(2) . .
C87 C105 H10L 108.9 . .
C106 C105 H10L 108.9 . .
C87 C105 H10W 108.9 . .
C106 C105 H10W 108.9 . .
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 107.8 . .
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 113.0(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 113.4(2) . .
C97 C113 H11N 108.9 . .
C114 C113 H11N 108.9 . .
C97 C113 H11O 108.9 . .
C114 C113 H11O 108.9 . .
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 120.4(3) . .
C122 C117 H117 119.8 . .
C118 C117 H117 119.8 . .
C119 C118 C117 119.6(3) . .
C119 C118 H118 120.2 . .
C117 C118 H118 120.2 . .
C118 C119 C120 120.1(3) . .
C118 C119 H119 119.9 . .
C120 C119 H119 119.9 . .
C121 C120 C119 119.6(3) . .
C121 C120 H120 120.2 . .
C119 C120 H120 120.2 . .
C122 C121 C120 120.2(3) . .
C122 C121 H121 119.9 . .
C120 C121 H121 119.9 . .
C121 C122 C117 120.0(3) . .
C121 C122 H122 120.0 . .
C117 C122 H122 120.0 . .
C125 C123 C124 121.5(4) 2_655 .
C125 C123 H123 119.2 2_655 .
C124 C123 H123 119.2 . .
C125 C124 C123 118.4(5) . .
C125 C124 H124 120.8 . .
C123 C124 H124 120.8 . .
C123 C125 C124 120.0(5) 2_655 .
C123 C125 H125 120.0 2_655 .
C124 C125 H125 120.0 . .
C127 C126 C128 120.0(8) . 2_655
C127 C126 H126 120.0 . .
C128 C126 H126 120.0 2_655 .
C126 C127 C128 119.9(7) . .
C126 C127 H127 120.1 . .
C128 C127 H127 120.1 . .
C126 C128 C127 120.1(6) 2_655 .
C126 C128 H128 120.0 2_655 .
C127 C128 H128 120.0 . .
C130 C129 C134 120.0 . .
C130 C129 H129 120.0 . .
C134 C129 H129 120.0 . .
C129 C130 C131 120.0 . .
C129 C130 H130 120.0 . .
C131 C130 H130 120.0 . .
C132 C131 C130 120.0 . .
C132 C131 H131 120.0 . .
C130 C131 H131 120.0 . .
C133 C132 C131 120.0 . .
C133 C132 H132 120.0 . .
C131 C132 H132 120.0 . .
C132 C133 C134 120.0 . .
C132 C133 H133 120.0 . .
C134 C133 H133 120.0 . .
C129 C134 C133 120.0 . .
C129 C134 H134 120.0 . .
C133 C134 H134 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 N1B 2.038(6) .
Tb1 N1A 2.056(4) .
Tb1 C24 2.423(3) .
Tb1 C25 2.429(3) .
Tb1 C26 2.459(3) .
Tb1 C55 2.464(3) .
Tb1 C56 2.492(3) .
Tb1 C57 2.497(3) .
Tb1 C23 2.779(3) .
Tb1 C8 2.779(3) .
Tb1 C27 2.876(3) .
Tb2 N1B 2.085(6) .
Tb2 N1A 2.089(4) .
Tb2 C63 2.434(3) .
Tb2 C62 2.440(3) .
Tb2 C64 2.440(3) .
Tb2 C42 2.464(3) .
Tb2 C44 2.466(3) .
Tb2 C43 2.472(3) .
Tb2 C61 2.811(3) .
Tb2 C65 2.824(3) .
Tb2 C77 2.832(3) .
Tb3 N1B 2.070(6) .
Tb3 N1A 2.077(4) .
Tb3 C37 2.404(3) .
Tb3 C17 2.421(3) .
Tb3 C38 2.447(3) .
Tb3 C18 2.474(3) .
Tb3 C39 2.499(3) .
Tb3 C19 2.518(3) .
Tb3 C36 2.703(3) .
Tb3 C16 2.748(3) .
Tb3 C49 2.871(3) .
N1A Tb5 1.953(8) .
N1A Tb6 2.094(14) .
N1A Tb4 2.137(12) .
Tb4 C25 2.395(12) .
Tb4 C26 2.395(12) .
Tb4 C8 2.422(12) .
Tb4 C27 2.463(12) .
Tb4 C9 2.605(13) .
Tb4 C10 2.625(13) .
Tb4 C24 2.761(13) .
Tb4 C57 2.788(12) .
Tb4 C7 2.820(12) .
Tb4 C23 2.973(12) .
Tb5 C63 2.221(8) .
Tb5 C77 2.269(8) .
Tb5 C62 2.473(8) .
Tb5 C64 2.452(8) .
Tb5 C76 2.659(9) .
Tb5 C61 2.698(8) .
Tb5 C78 2.656(9) .
Tb5 C65 2.676(7) .
Tb5 C75 2.835(8) .
Tb5 C42 2.886(8) .
Tb6 C16 2.323(14) .
Tb6 C17 2.384(14) .
Tb6 C35 2.480(14) .
Tb6 C37 2.546(14) .
Tb6 C36 2.556(13) .
Tb6 C18 2.629(14) .
Tb6 C15 2.685(14) .
Tb6 C4 2.855(14) .
Tb6 C38 2.924(15) .
Tb6 C3 2.936(14) .
C1 C2 1.423(5) .
C1 C5 1.430(5) .
C1 C9 1.438(5) .
C2 C12 1.425(5) .
C2 C3 1.432(5) .
C3 C15 1.419(5) .
C3 C4 1.441(5) .
C4 C18 1.442(5) .
C4 C5 1.450(4) .
C5 C6 1.397(5) .
C6 C20 1.428(5) .
C6 C7 1.444(5) .
C7 C23 1.428(5) .
C7 C8 1.435(5) .
C8 C9 1.436(5) .
C8 C25 1.454(5) .
C9 C10 1.409(5) .
C10 C11 1.431(5) .
C10 C27 1.449(5) .
C11 C12 1.416(5) .
C11 C29 1.437(5) .
C12 C13 1.425(5) .
C13 C14 1.433(5) .
C13 C31 1.435(5) .
C14 C15 1.424(5) .
C14 C33 1.429(5) .
C15 C16 1.433(4) .
C16 C35 1.427(4) .
C16 C17 1.466(5) .
C17 C18 1.465(4) .
C17 C37 1.483(4) .
C18 C19 1.443(5) .
C19 C20 1.456(5) .
C19 C39 1.466(5) .
C20 C21 1.425(5) .
C21 C40 1.430(5) .
C21 C22 1.435(5) .
C22 C53 1.405(5) .
C22 C23 1.436(5) .
C23 C24 1.458(5) .
C24 C55 1.457(5) .
C24 C25 1.490(5) .
C25 C26 1.462(5) .
C26 C27 1.430(5) .
C26 C57 1.465(5) .
C27 C28 1.448(5) .
C28 C59 1.413(5) .
C28 C29 1.422(5) .
C29 C30 1.418(5) .
C30 C31 1.421(5) .
C30 C41 1.429(5) .
C31 C32 1.436(5) .
C32 C43 1.441(5) .
C32 C33 1.454(5) .
C33 C34 1.401(5) .
C34 C45 1.424(5) .
C34 C35 1.443(5) .
C35 C36 1.434(4) .
C36 C47 1.431(4) .
C36 C37 1.454(5) .
C37 C38 1.464(5) .
C38 C49 1.440(5) .
C38 C39 1.450(5) .
C39 C40 1.455(5) .
C40 C51 1.427(5) .
C41 C60 1.427(5) .
C41 C42 1.459(5) .
C42 C43 1.459(5) .
C42 C62 1.481(5) .
C43 C44 1.446(5) .
C44 C45 1.454(5) .
C44 C64 1.472(5) .
C45 C46 1.424(5) .
C46 C65 1.422(5) .
C46 C47 1.442(5) .
C47 C48 1.407(5) .
C48 C67 1.424(4) .
C48 C49 1.449(5) .
C49 C50 1.438(5) .
C50 C51 1.419(5) .
C50 C68 1.443(5) .
C51 C52 1.428(5) .
C52 C53 1.429(5) .
C52 C70 1.429(5) .
C53 C54 1.463(5) .
C54 C55 1.430(5) .
C54 C71 1.451(5) .
C55 C56 1.457(5) .
C56 C73 1.458(5) .
C56 C57 1.468(5) .
C57 C58 1.446(5) .
C58 C74 1.417(5) .
C58 C59 1.429(5) .
C59 C60 1.432(5) .
C60 C61 1.433(5) .
C61 C75 1.421(5) .
C61 C62 1.456(5) .
C62 C63 1.465(5) .
C63 C77 1.437(5) .
C63 C64 1.465(5) .
C64 C65 1.453(5) .
C65 C66 1.436(5) .
C66 C78 1.417(5) .
C66 C67 1.419(4) .
C67 C68 1.441(5) .
C68 C69 1.421(5) .
C69 C70 1.423(5) .
C69 C79 1.431(5) .
C70 C71 1.438(5) .
C71 C72 1.411(5) .
C72 C80 1.425(5) .
C72 C73 1.435(5) .
C73 C74 1.431(5) .
C74 C75 1.439(5) .
C75 C76 1.406(5) .
C76 C80 1.435(5) .
C76 C77 1.461(5) .
C77 C78 1.443(5) .
C78 C79 1.431(5) .
C79 C80 1.438(5) .
Ni1 N2 1.955(2) .
Ni1 N4 1.961(2) .
Ni1 N3 1.964(2) .
Ni1 N5 1.967(2) .
N2 C84 1.379(3) .
N2 C81 1.380(3) .
N3 C86 1.377(3) .
N3 C89 1.378(3) .
N4 C94 1.377(3) .
N4 C91 1.381(3) .
N5 C96 1.377(3) .
N5 C99 1.378(3) .
C81 C100 1.370(4) .
C81 C82 1.445(3) .
C82 C83 1.361(4) .
C82 C101 1.495(4) .
C83 C84 1.448(3) .
C83 C103 1.496(3) .
C84 C85 1.370(4) .
C85 C86 1.379(3) .
C85 H85 0.9500 .
C86 C87 1.446(4) .
C87 C88 1.362(4) .
C87 C105 1.491(4) .
C88 C89 1.446(4) .
C88 C107 1.505(4) .
C89 C90 1.376(4) .
C90 C91 1.379(4) .
C90 H90 0.9500 .
C91 C92 1.444(4) .
C92 C93 1.362(4) .
C92 C109 1.497(4) .
C93 C94 1.443(4) .
C93 C111 1.494(4) .
C94 C95 1.371(4) .
C95 C96 1.382(4) .
C95 H95 0.9500 .
C96 C97 1.444(4) .
C97 C98 1.358(4) .
C97 C113 1.504(4) .
C98 C99 1.452(4) .
C98 C115 1.498(4) .
C99 C100 1.378(4) .
C100 H10 0.9500 .
C101 C102 1.539(4) .
C101 H10B 0.9900 .
C101 H10C 0.9900 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
C103 C104 1.535(4) .
C103 H10G 0.9900 .
C103 H10H 0.9900 .
C104 H10I 0.9800 .
C104 H10J 0.9800 .
C104 H10K 0.9800 .
C105 C106 1.542(4) .
C105 H10L 0.9900 .
C105 H10W 0.9900 .
C106 H10T 0.9800 .
C106 H10U 0.9800 .
C106 H10V 0.9800 .
C107 C108 1.528(4) .
C107 H10M 0.9900 .
C107 H10N 0.9900 .
C108 H10O 0.9800 .
C108 H10P 0.9800 .
C108 H10Q 0.9800 .
C109 C110 1.530(4) .
C109 H10R 0.9900 .
C109 H10S 0.9900 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 C112 1.529(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 1.537(4) .
C115 H11F 0.9900 .
C115 H11G 0.9900 .
C116 H11H 0.9800 .
C116 H11I 0.9800 .
C116 H11J 0.9800 .
C117 C122 1.379(5) .
C117 C118 1.386(5) .
C117 H117 0.9500 .
C118 C119 1.382(5) .
C118 H118 0.9500 .
C119 C120 1.389(5) .
C119 H119 0.9500 .
C120 C121 1.387(4) .
C120 H120 0.9500 .
C121 C122 1.377(5) .
C121 H121 0.9500 .
C122 H122 0.9500 .
C123 C125 1.357(8) 2_655
C123 C124 1.402(7) .
C123 H123 0.9500 .
C124 C125 1.376(6) .
C124 H124 0.9500 .
C125 C123 1.357(8) 2_655
C125 H125 0.9500 .
C126 C127 1.365(9) .
C126 C128 1.384(11) 2_655
C126 H126 0.9500 .
C127 C128 1.400(10) .
C127 H127 0.9500 .
C128 C126 1.384(11) 2_655
C128 H128 0.9500 .
C129 C130 1.3899 .
C129 C134 1.3900 .
C129 H129 0.9500 .
C130 C131 1.3902 .
C130 H130 0.9500 .
C131 C132 1.3900 .
C131 H131 0.9500 .
C132 C133 1.3900 .
C132 H132 0.9500 .
C133 C134 1.3901 .
C133 H133 0.9500 .
C134 H134 0.9500 .
