#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101919.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_8101919
loop_
_publ_author_name
'Loosli, C.'
'Liu, S.-X.'
'Neels, A.'
'Labat, G.'
'Decurtins, S.'
_publ_section_title
;
Crystal structures of tetrabutylammonium bis(phthalocyaninato)terbium(III) 
methanol solvate hydrate (1:1:3/2), [N(C₄H₉)₄][Tb(C₈H₄N₂)₂] 
· CH₃OH · 3/2 H₂O, and tetrabutylammonium 
bis(phthalocyaninato)dysprosium(III) methanol solvate hydrate (1:1:1), 
[N(C₄H₉)₄][Dy(C₈H₄N₂)₂] · CH₃OH · H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               141
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         '[{Tb(C32H16N8)2}(C16H36N)](CH3OH)(H2O)''
_chemical_formula_sum            'C81 H75 N17 O2.5 Tb'
_chemical_formula_weight         1485.50
_chemical_name_systematic
;tetrabutylammonium bis(phthalocyaninato)terbium(III) methanol solvate hydrate
 (1:1:1:7.5)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.296(2)
_cell_length_b                   25.021(2)
_cell_length_c                   11.5100(12)
_cell_measurement_reflns_used    79134
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      0.14
_cell_volume                     7285.0(11)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'PLATON03 (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       'phi oscillation'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            56025
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (PLATON03, Spek, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         12573
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0995P)²+12.4813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                11320
_reflns_number_total             12573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1714.cff
_cod_data_source_block           cl270b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C81 H75 N17 O2.50 Tb'
_cod_database_code               8101919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.6931(3) -0.8018(4) 0.0359(6) 0.049(2) Uani 1 4 a d . . .
C2 C -0.6947(4) -0.7435(4) 0.0465(7) 0.060(3) Uani 1 4 a d . . .
C3 C -0.7474(4) -0.7291(4) 0.0295(9) 0.061(3) Uani 1 4 a d . . .
C4 C -0.7773(3) -0.7775(3) 0.0098(7) 0.0449(18) Uani 1 4 a d . . .
C5 C -0.6552(4) -0.7055(5) 0.0737(7) 0.068(3) Uani 1 4 a d . . .
H5 H -0.6196 -0.7160 0.0869 0.082 Uiso 1 4 a calc R . .
C6 C -0.6702(5) -0.6536(5) 0.0802(10) 0.087(4) Uani 1 4 a d . . .
H6 H -0.6443 -0.6268 0.0939 0.104 Uiso 1 4 a calc R . .
C7 C -0.7232(5) -0.6387(5) 0.0672(12) 0.091(4) Uani 1 4 a d . . .
H7 H -0.7325 -0.6022 0.0782 0.109 Uiso 1 4 a calc R . .
C8 C -0.7623(4) -0.6741(4) 0.0394(11) 0.080(4) Uani 1 4 a d . . .
H8 H -0.7977 -0.6628 0.0271 0.096 Uiso 1 4 a calc R . .
C9 C -0.8584(3) -0.8211(3) 0.0019(7) 0.0412(17) Uani 1 4 a d . . .
C10 C -0.9166(3) -0.8223(3) -0.0028(7) 0.0468(18) Uani 1 4 a d . . .
C11 C -0.9314(3) -0.8742(3) 0.0149(6) 0.0369(15) Uani 1 4 a d . . .
C12 C -0.8836(3) -0.9054(3) 0.0319(7) 0.0349(16) Uani 1 4 a d . . .
C13 C -0.9534(3) -0.7803(3) -0.0209(8) 0.055(2) Uani 1 4 a d . . .
H13 H -0.9426 -0.7442 -0.0302 0.066 Uiso 1 4 a calc R . .
C14 C -1.0066(3) -0.7958(4) -0.0240(8) 0.057(2) Uani 1 4 a d . . .
H14 H -1.0330 -0.7694 -0.0365 0.069 Uiso 1 4 a calc R . .
C15 C -1.0217(3) -0.8485(3) -0.0094(7) 0.0494(19) Uani 1 4 a d . . .
H15 H -1.0582 -0.8575 -0.0134 0.059 Uiso 1 4 a calc R . .
C16 C -0.9848(3) -0.8886(3) 0.0110(7) 0.0401(16) Uani 1 4 a d . . .
H16 H -0.9955 -0.9247 0.0220 0.048 Uiso 1 4 a calc R . .
C17 C -0.8405(2) -0.9836(3) 0.0849(6) 0.0317(14) Uani 1 4 a d . . .
C18 C -0.8425(3) -1.0376(3) 0.1369(6) 0.0351(15) Uani 1 4 a d . . .
C19 C -0.7898(3) -1.0519(3) 0.1533(6) 0.0404(16) Uani 1 4 a d . . .
C20 C -0.7569(3) -1.0090(3) 0.1090(6) 0.0372(16) Uani 1 4 a d . . .
C21 C -0.8838(3) -1.0692(3) 0.1721(6) 0.0404(16) Uani 1 4 a d . . .
H21 H -0.9194 -1.0583 0.1610 0.048 Uiso 1 4 a calc R . .
C22 C -0.8718(3) -1.1181(3) 0.2249(7) 0.0492(18) Uani 1 4 a d . . .
H22 H -0.8995 -1.1414 0.2481 0.059 Uiso 1 4 a calc R . .
C23 C -0.8186(4) -1.1329(3) 0.2439(8) 0.053(2) Uani 1 4 a d . . .
H23 H -0.8111 -1.1656 0.2824 0.063 Uiso 1 4 a calc R . .
C24 C -0.7775(3) -1.1012(3) 0.2081(7) 0.0464(18) Uani 1 4 a d . . .
H24 H -0.7419 -1.1120 0.2196 0.056 Uiso 1 4 a calc R . .
C25 C -0.6748(3) -0.9665(4) 0.0948(6) 0.047(2) Uani 1 4 a d . . .
C26 C -0.6181(3) -0.9658(5) 0.1116(6) 0.057(2) Uani 1 4 a d . . .
C27 C -0.6025(3) -0.9118(5) 0.0926(7) 0.072(4) Uani 1 4 a d . . .
C28 C -0.6495(3) -0.8829(5) 0.0685(6) 0.056(3) Uani 1 4 a d . . .
C29 C -0.5815(3) -1.0055(5) 0.1374(8) 0.073(3) Uani 1 4 a d . . .
H29 H -0.5917 -1.0415 0.1507 0.088 Uiso 1 4 a calc R . .
C30 C -0.5281(4) -0.9889(8) 0.1425(9) 0.113(6) Uani 1 4 a d . . .
H30 H -0.5015 -1.0149 0.1573 0.136 Uiso 1 4 a calc R . .
C31 C -0.5131(4) -0.9368(7) 0.1269(10) 0.095(5) Uani 1 4 a d . . .
H31 H -0.4769 -0.9272 0.1333 0.114 Uiso 1 4 a calc R . .
C32 C -0.5495(4) -0.8989(6) 0.1024(8) 0.082(4) Uani 1 4 a d . . .
H32 H -0.5385 -0.8629 0.0918 0.099 Uiso 1 4 a calc R . .
C33 C -0.7713(3) -0.8019(3) -0.2683(6) 0.0358(15) Uani 1 4 a d . . .
C34 C -0.8098(3) -0.7656(3) -0.3164(7) 0.0422(17) Uani 1 4 a d . . .
C35 C -0.8582(3) -0.7919(3) -0.3171(6) 0.0379(15) Uani 1 4 a d . . .
C36 C -0.8480(3) -0.8453(3) -0.2680(6) 0.0344(15) Uani 1 4 a d . . .
C37 C -0.8032(3) -0.7140(3) -0.3599(7) 0.0465(18) Uani 1 4 a d . . .
H37 H -0.7697 -0.6969 -0.3603 0.056 Uiso 1 4 a calc R . .
C38 C -0.8480(3) -0.6890(3) -0.4022(8) 0.052(2) Uani 1 4 a d . . .
H38 H -0.8458 -0.6535 -0.4311 0.063 Uiso 1 4 a calc R . .
C39 C -0.8974(3) -0.7164(3) -0.4025(8) 0.054(2) Uani 1 4 a d . . .
H39 H -0.9277 -0.6988 -0.4326 0.065 Uiso 1 4 a calc R . .
C40 C -0.9024(3) -0.7663(3) -0.3615(7) 0.0466(18) Uani 1 4 a d . . .
H40 H -0.9357 -0.7839 -0.3629 0.056 Uiso 1 4 a calc R . .
C41 C -0.8740(3) -0.9340(3) -0.2247(6) 0.0311(15) Uani 1 4 a d . . .
C42 C -0.9135(3) -0.9757(3) -0.2269(6) 0.0345(15) Uani 1 4 a d . . .
C43 C -0.8863(2) -1.0224(3) -0.2027(6) 0.0312(14) Uani 1 4 a d . . .
C44 C -0.8318(3) -1.0072(3) -0.1875(6) 0.0332(15) Uani 1 4 a d . . .
C45 C -0.9683(3) -0.9774(3) -0.2449(6) 0.0392(16) Uani 1 4 a d . . .
H45 H -0.9878 -0.9455 -0.2583 0.047 Uiso 1 4 a calc R . .
C46 C -0.9934(3) -1.0264(3) -0.2427(7) 0.0463(18) Uani 1 4 a d . . .
H46 H -1.0304 -1.0283 -0.2562 0.056 Uiso 1 4 a calc R . .
C47 C -0.9653(3) -1.0729(3) -0.2211(6) 0.0417(16) Uani 1 4 a d . . .
H47 H -0.9835 -1.1061 -0.2204 0.050 Uiso 1 4 a calc R . .
C48 C -0.9131(3) -1.0722(3) -0.2012(6) 0.0409(16) Uani 1 4 a d . . .
H48 H -0.8944 -1.1044 -0.1864 0.049 Uiso 1 4 a calc R . .
C49 C -0.7427(3) -1.0324(3) -0.1706(6) 0.0375(16) Uani 1 4 a d . . .
C50 C -0.7011(3) -1.0730(3) -0.1775(6) 0.0449(18) Uani 1 4 a d . . .
C51 C -0.6530(3) -1.0462(3) -0.1787(6) 0.0396(16) Uani 1 4 a d . . .
C52 C -0.6662(3) -0.9895(3) -0.1746(6) 0.0371(16) Uani 1 4 a d . . .
C53 C -0.7029(3) -1.1285(3) -0.1846(8) 0.052(2) Uani 1 4 a d . . .
H53 H -0.7353 -1.1476 -0.1816 0.062 Uiso 1 4 a calc R . .
C54 C -0.6542(4) -1.1549(4) -0.1963(9) 0.063(2) Uani 1 4 a d . . .
H54 H -0.6538 -1.1927 -0.2046 0.075 Uiso 1 4 a calc R . .
C55 C -0.6069(4) -1.1273(3) -0.1961(8) 0.058(2) Uani 1 4 a d . . .
H55 H -0.5747 -1.1467 -0.2041 0.070 Uiso 1 4 a calc R . .
C56 C -0.6049(3) -1.0731(4) -0.1846(7) 0.052(2) Uani 1 4 a d . . .
H56 H -0.5722 -1.0544 -0.1808 0.063 Uiso 1 4 a calc R . .
C57 C -0.6400(3) -0.8987(3) -0.1972(7) 0.0348(18) Uani 1 4 a d . . .
C58 C -0.5998(3) -0.8606(3) -0.2173(6) 0.0397(16) Uani 1 4 a d . . .
C59 C -0.6266(3) -0.8143(3) -0.2426(6) 0.0391(16) Uani 1 4 a d . . .
C60 C -0.6824(3) -0.8248(3) -0.2357(6) 0.0312(15) Uani 1 4 a d . . .
C61 C -0.5443(3) -0.8624(3) -0.2149(7) 0.0473(18) Uani 1 4 a d . . .
H61 H -0.5260 -0.8942 -0.1953 0.057 Uiso 1 4 a calc R . .
C62 C -0.5177(3) -0.8164(4) -0.2417(8) 0.060(2) Uani 1 4 a d . . .
H62 H -0.4802 -0.8166 -0.2407 0.072 Uiso 1 4 a calc R . .
C63 C -0.5443(3) -0.7686(4) -0.2709(8) 0.055(2) Uani 1 4 a d . . .
H63 H -0.5244 -0.7375 -0.2895 0.066 Uiso 1 4 a calc R . .
C64 C -0.5989(3) -0.7667(3) -0.2726(7) 0.0451(17) Uani 1 4 a d . . .
H64 H -0.6172 -0.7349 -0.2930 0.054 Uiso 1 4 a calc R . .
N1 N -0.7434(2) -0.8202(3) 0.0129(6) 0.0461(17) Uani 1 4 a d . . .
N2 N -0.8291(3) -0.7773(3) 0.0001(6) 0.0504(17) Uani 1 4 a d . . .
N3 N -0.8407(2) -0.8733(2) 0.0164(5) 0.0358(13) Uani 1 4 a d . . .
N4 N -0.8846(2) -0.9561(2) 0.0637(6) 0.0334(13) Uani 1 4 a d . . .
N5 N -0.7892(2) -0.9704(2) 0.0656(5) 0.0355(13) Uani 1 4 a d . . .
N6 N -0.7040(2) -1.0093(3) 0.1144(5) 0.0454(16) Uani 1 4 a d . . .
N7 N -0.6918(2) -0.9167(3) 0.0625(5) 0.0432(16) Uani 1 4 a d . . .
N8 N -0.6504(3) -0.8281(4) 0.0551(5) 0.053(2) Uani 1 4 a d . . .
N9 N -0.7959(2) -0.8490(2) -0.2372(5) 0.0312(12) Uani 1 4 a d . . .
N10 N -0.8850(2) -0.8825(2) -0.2587(5) 0.0346(13) Uani 1 4 a d . . .
N11 N -0.8265(2) -0.9540(2) -0.1956(4) 0.0304(12) Uani 1 4 a d . . .
N12 N -0.7931(2) -1.0447(2) -0.1729(5) 0.0346(13) Uani 1 4 a d . . .
N13 N -0.7192(2) -0.9829(2) -0.1664(5) 0.0312(12) Uani 1 4 a d . . .
N14 N -0.6288(2) -0.9523(3) -0.1833(5) 0.0414(15) Uani 1 4 a d . . .
N15 N -0.6885(2) -0.8786(3) -0.2048(5) 0.0358(13) Uani 1 4 a d . . .
N16 N -0.7191(2) -0.7908(2) -0.2628(6) 0.0392(14) Uani 1 4 a d . . .
Tb1 Tb -0.761814(9) -0.905253(11) -0.08085(5) 0.03139(10) Uani 1 4 a d . . .
N17 N -0.7598(4) -0.8768(3) -0.6002(8) 0.0976(14) Uani 1 4 a d D . .
C65 C -0.7328(6) -0.8303(5) -0.5423(9) 0.0976(14) Uani 1 4 a d D . .
H65A H -0.7081 -0.8451 -0.4838 0.117 Uiso 1 4 a calc R . .
H65B H -0.7601 -0.8102 -0.4992 0.117 Uiso 1 4 a calc R . .
C66 C -0.7016(6) -0.7898(4) -0.6163(8) 0.0976(14) Uani 1 4 a d D . .
H66A H -0.6746 -0.8084 -0.6637 0.117 Uiso 1 4 a calc R . .
H66B H -0.7257 -0.7703 -0.6690 0.117 Uiso 1 4 a calc R . .
C67 C -0.6754(6) -0.7514(4) -0.5328(9) 0.0976(14) Uani 1 4 a d D . .
H67A H -0.7017 -0.7398 -0.4743 0.117 Uiso 1 4 a calc R . .
H67B H -0.6467 -0.7704 -0.4912 0.117 Uiso 1 4 a calc R . .
C68 C -0.6531(5) -0.7037(4) -0.5907(11) 0.0976(14) Uani 1 4 a d D . .
H68C H -0.6505 -0.6744 -0.5345 0.146 Uiso 1 4 a calc R . .
H68B H -0.6762 -0.6930 -0.6549 0.146 Uiso 1 4 a calc R . .
H68A H -0.6179 -0.7121 -0.6209 0.146 Uiso 1 4 a calc R . .
C69 C -0.7259(6) -0.9224(5) -0.6405(9) 0.0976(14) Uani 1 4 a d D B .
H69A H -0.6935 -0.9076 -0.6763 0.117 Uiso 1 4 a calc R . .
H69B H -0.7453 -0.9422 -0.7016 0.117 Uiso 1 4 a calc R . .
C70 C -0.7100(6) -0.9612(5) -0.5467(8) 0.0976(14) Uani 1 4 a d D . .
H70A H -0.7414 -0.9719 -0.5007 0.117 Uiso 0.50 4 a calc PR A 1
H70B H -0.6841 -0.9444 -0.4937 0.117 Uiso 0.50 4 a calc PR A 1
H70C H -0.6977 -0.9957 -0.5792 0.117 Uiso 0.50 4 a d PR A 2
H70D H -0.7390 -0.9681 -0.4910 0.117 Uiso 0.50 4 a d PR A 2
C71 C -0.6856(11) -1.0100(7) -0.6050(16) 0.0976(14) Uani 0.50 4 a d PD B 1
H71A H -0.7144 -1.0295 -0.6448 0.117 Uiso 0.50 4 a calc PR B 1
H71B H -0.6613 -0.9969 -0.6661 0.117 Uiso 0.50 4 a calc PR B 1
C72 C -0.6554(11) -1.0502(9) -0.5316(19) 0.0976(14) Uani 0.50 4 a d PD B 1
H72C H -0.6723 -1.0853 -0.5378 0.146 Uiso 0.50 4 a calc PR B 1
H72B H -0.6555 -1.0387 -0.4503 0.146 Uiso 0.50 4 a calc PR B 1
H72A H -0.6188 -1.0527 -0.5595 0.146 Uiso 0.50 4 a calc PR B 1
C71A C -0.6661(8) -0.9309(10) -0.4882(17) 0.0976(14) Uani 0.50 4 a d PD B 2
H71C H -0.6503 -0.9533 -0.4263 0.117 Uiso 0.50 4 a calc PR B 2
H71D H -0.6806 -0.8983 -0.4515 0.117 Uiso 0.50 4 a calc PR B 2
C72A C -0.6239(10) -0.9156(9) -0.575(2) 0.0976(14) Uani 0.50 4 a d PD B 2
H72D H -0.6371 -0.8869 -0.6248 0.146 Uiso 0.50 4 a calc PR B 2
H72E H -0.6148 -0.9467 -0.6223 0.146 Uiso 0.50 4 a calc PR B 2
H72F H -0.5924 -0.9032 -0.5331 0.146 Uiso 0.50 4 a calc PR B 2
C73 C -0.7874(6) -0.8568(6) -0.7086(10) 0.107(2) Uani 1 4 a d D . .
H73A H -0.8067 -0.8871 -0.7440 0.129 Uiso 1 4 a calc R . .
H73B H -0.7601 -0.8453 -0.7649 0.129 Uiso 1 4 a calc R . .
C74 C -0.8261(5) -0.8109(5) -0.6921(13) 0.107(2) Uani 1 4 a d D . .
H74A H -0.8216 -0.7843 -0.7549 0.129 Uiso 1 4 a calc R . .
H74B H -0.8194 -0.7930 -0.6168 0.129 Uiso 1 4 a calc R . .
C75 C -0.8836(5) -0.8335(5) -0.6944(13) 0.107(2) Uani 1 4 a d D . .
H75A H -0.8878 -0.8559 -0.7646 0.129 Uiso 1 4 a calc R . .
H75B H -0.8887 -0.8567 -0.6257 0.129 Uiso 1 4 a calc R . .
C76 C -0.9267(6) -0.7900(5) -0.6946(12) 0.107(2) Uani 1 4 a d D . .
H76C H -0.9611 -0.8064 -0.7106 0.161 Uiso 1 4 a calc R . .
H76B H -0.9188 -0.7635 -0.7549 0.161 Uiso 1 4 a calc R . .
H76A H -0.9277 -0.7724 -0.6186 0.161 Uiso 1 4 a calc R . .
C77 C -0.8002(5) -0.9034(4) -0.5260(10) 0.0937(19) Uani 1 4 a d D . .
H77A H -0.8287 -0.8777 -0.5069 0.112 Uiso 1 4 a calc R . .
H77B H -0.7838 -0.9154 -0.4524 0.112 Uiso 1 4 a calc R . .
C78 C -0.8238(5) -0.9521(4) -0.5911(10) 0.0937(19) Uani 1 4 a d D . .
H78A H -0.8449 -0.9405 -0.6590 0.112 Uiso 1 4 a calc R . .
H78B H -0.7956 -0.9767 -0.6175 0.112 Uiso 1 4 a calc R . .
C79 C -0.8578(5) -0.9776(5) -0.5010(10) 0.0937(19) Uani 1 4 a d D . .
H79A H -0.8764 -0.9485 -0.4595 0.112 Uiso 1 4 a calc R . .
H79B H -0.8340 -0.9948 -0.4440 0.112 Uiso 1 4 a calc R . .
C80 C -0.8990(5) -1.0186(5) -0.5343(11) 0.0937(19) Uani 1 4 a d D . .
H80C H -0.9109 -1.0376 -0.4646 0.141 Uiso 1 4 a calc R . .
H80B H -0.8836 -1.0442 -0.5892 0.141 Uiso 1 4 a calc R . .
H80A H -0.9292 -1.0006 -0.5707 0.141 Uiso 1 4 a calc R . .
C81 C -0.9936(4) -0.8735(5) -0.4536(9) 0.076(3) Uani 1 4 a d . . .
H81C H -1.0297 -0.8730 -0.4845 0.091 Uiso 1 4 a calc R . .
H81B H -0.9790 -0.9096 -0.4605 0.091 Uiso 1 4 a calc R . .
H81A H -0.9715 -0.8485 -0.4976 0.091 Uiso 1 4 a calc R . .
O1 O -0.9944(2) -0.8578(3) -0.3325(6) 0.0615(16) Uani 1 4 a d . . .
H1 H -0.9635 -0.8584 -0.3058 0.074 Uiso 1 4 a calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
N8 C1 N1 129.7(9) . . ?
N8 C1 C2 121.3(8) . . ?
N1 C1 C2 108.8(8) . . ?
C3 C2 C5 122.2(10) . . ?
C3 C2 C1 105.8(7) . . ?
C5 C2 C1 131.9(10) . . ?
C2 C3 C8 119.3(8) . . ?
C2 C3 C4 107.9(9) . . ?
C8 C3 C4 132.7(9) . . ?
N2 C4 N1 128.9(7) . . ?
N2 C4 C3 122.2(8) . . ?
N1 C4 C3 108.7(7) . . ?
C6 C5 C2 117.2(11) . . ?
C6 C5 H5 121.4 . . ?
C2 C5 H5 121.4 . . ?
C5 C6 C7 121.2(10) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 123.1(13) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C3 116.9(12) . . ?
C7 C8 H8 121.6 . . ?
C3 C8 H8 121.6 . . ?
N2 C9 N3 127.0(7) . . ?
N2 C9 C10 125.1(7) . . ?
N3 C9 C10 107.8(6) . . ?
C11 C10 C13 123.2(7) . . ?
C11 C10 C9 106.7(7) . . ?
C13 C10 C9 130.1(8) . . ?
C10 C11 C16 120.3(7) . . ?
C10 C11 C12 107.6(6) . . ?
C16 C11 C12 132.1(7) . . ?
N4 C12 N3 128.3(7) . . ?
N4 C12 C11 122.4(6) . . ?
N3 C12 C11 109.2(6) . . ?
C14 C13 C10 115.3(8) . . ?
C14 C13 H13 122.3 . . ?
C10 C13 H13 122.3 . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 121.6(7) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 117.8(7) . . ?
C15 C16 H16 121.1 . . ?
C11 C16 H16 121.1 . . ?
N4 C17 N5 130.0(7) . . ?
N4 C17 C18 121.3(6) . . ?
N5 C17 C18 108.7(6) . . ?
C21 C18 C19 122.7(7) . . ?
C21 C18 C17 132.2(7) . . ?
C19 C18 C17 104.9(6) . . ?
C18 C19 C24 119.5(7) . . ?
C18 C19 C20 108.2(6) . . ?
C24 C19 C20 132.3(7) . . ?
N6 C20 N5 128.4(7) . . ?
N6 C20 C19 123.6(7) . . ?
N5 C20 C19 108.1(6) . . ?
C18 C21 C22 117.8(7) . . ?
C18 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C21 C22 C23 120.2(8) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 121.6(8) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 118.0(8) . . ?
C23 C24 H24 121.0 . . ?
C19 C24 H24 121.0 . . ?
N6 C25 N7 127.6(7) . . ?
N6 C25 C26 122.7(9) . . ?
N7 C25 C26 109.6(8) . . ?
C29 C26 C27 121.8(8) . . ?
C29 C26 C25 132.8(10) . . ?
C27 C26 C25 105.4(8) . . ?
C32 C27 C28 135.2(13) . . ?
C32 C27 C26 118.4(11) . . ?
C28 C27 C26 106.4(8) . . ?
N7 C28 N8 126.7(9) . . ?
N7 C28 C27 110.5(11) . . ?
N8 C28 C27 122.8(9) . . ?
C26 C29 C30 115.8(12) . . ?
C26 C29 H29 122.1 . . ?
C30 C29 H29 122.1 . . ?
C31 C30 C29 122.6(12) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 C30 120.4(10) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 121.0(13) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
N16 C33 N9 127.2(6) . . ?
N16 C33 C34 123.4(6) . . ?
N9 C33 C34 109.3(6) . . ?
C35 C34 C37 122.8(7) . . ?
C35 C34 C33 107.4(6) . . ?
C37 C34 C33 129.7(7) . . ?
C40 C35 C34 119.5(7) . . ?
C40 C35 C36 134.5(7) . . ?
C34 C35 C36 105.9(6) . . ?
N10 C36 N9 127.8(6) . . ?
N10 C36 C35 123.0(6) . . ?
N9 C36 C35 109.2(6) . . ?
C38 C37 C34 116.5(8) . . ?
C38 C37 H37 121.7 . . ?
C34 C37 H37 121.7 . . ?
C37 C38 C39 120.1(8) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 121.9(8) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C35 119.0(8) . . ?
C39 C40 H40 120.5 . . ?
C35 C40 H40 120.5 . . ?
N11 C41 N10 126.8(6) . . ?
N11 C41 C42 110.8(6) . . ?
N10 C41 C42 122.2(6) . . ?
C43 C42 C45 119.7(6) . . ?
C43 C42 C41 105.3(6) . . ?
C45 C42 C41 135.0(7) . . ?
C42 C43 C48 120.5(6) . . ?
C42 C43 C44 106.0(6) . . ?
C48 C43 C44 133.5(6) . . ?
N11 C44 N12 128.1(6) . . ?
N11 C44 C43 110.6(6) . . ?
N12 C44 C43 121.2(6) . . ?
C46 C45 C42 118.5(7) . . ?
C46 C45 H45 120.7 . . ?
C42 C45 H45 120.7 . . ?
C45 C46 C47 120.8(7) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C46 121.7(7) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C43 118.7(7) . . ?
C47 C48 H48 120.7 . . ?
C43 C48 H48 120.7 . . ?
N12 C49 N13 129.2(6) . . ?
N12 C49 C50 122.2(7) . . ?
N13 C49 C50 108.5(6) . . ?
C51 C50 C53 120.5(7) . . ?
C51 C50 C49 107.1(7) . . ?
C53 C50 C49 132.3(8) . . ?
C50 C51 C56 122.3(8) . . ?
C50 C51 C52 105.6(6) . . ?
C56 C51 C52 132.1(8) . . ?
N14 C52 N13 128.6(7) . . ?
N14 C52 C51 121.0(6) . . ?
N13 C52 C51 110.3(6) . . ?
C50 C53 C54 116.6(8) . . ?
C50 C53 H53 121.7 . . ?
C54 C53 H53 121.7 . . ?
C55 C54 C53 121.6(8) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C56 C55 C54 121.9(8) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C51 116.9(8) . . ?
C55 C56 H56 121.5 . . ?
C51 C56 H56 121.5 . . ?
N15 C57 N14 124.5(7) . . ?
N15 C57 C58 113.4(7) . . ?
N14 C57 C58 121.8(7) . . ?
C59 C58 C61 121.7(7) . . ?
C59 C58 C57 104.4(7) . . ?
C61 C58 C57 134.0(8) . . ?
C58 C59 C64 120.8(7) . . ?
C58 C59 C60 108.6(7) . . ?
C64 C59 C60 130.5(7) . . ?
N16 C60 N15 127.8(6) . . ?
N16 C60 C59 124.7(7) . . ?
N15 C60 C59 107.3(6) . . ?
C62 C61 C58 117.4(8) . . ?
C62 C61 H61 121.3 . . ?
C58 C61 H61 121.3 . . ?
C61 C62 C63 122.1(7) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C64 C63 C62 120.5(8) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C59 117.4(8) . . ?
C63 C64 H64 121.3 . . ?
C59 C64 H64 121.3 . . ?
C4 N1 C1 108.9(7) . . ?
C4 N1 Tb1 123.4(5) . . ?
C1 N1 Tb1 123.6(6) . . ?
C4 N2 C9 123.6(7) . . ?
C12 N3 C9 108.3(6) . . ?
C12 N3 Tb1 121.5(4) . . ?
C9 N3 Tb1 121.2(4) . . ?
C12 N4 C17 122.0(6) . . ?
C17 N5 C20 109.9(6) . . ?
C17 N5 Tb1 123.1(5) . . ?
C20 N5 Tb1 123.9(4) . . ?
C25 N6 C20 123.0(7) . . ?
C28 N7 C25 107.8(7) . . ?
C28 N7 Tb1 122.0(6) . . ?
C25 N7 Tb1 121.2(5) . . ?
C1 N8 C28 122.9(7) . . ?
C36 N9 C33 108.1(6) . . ?
C36 N9 Tb1 124.8(5) . . ?
C33 N9 Tb1 121.6(4) . . ?
C36 N10 C41 122.6(6) . . ?
C44 N11 C41 107.2(6) . . ?
C44 N11 Tb1 121.9(4) . . ?
C41 N11 Tb1 123.4(4) . . ?
C49 N12 C44 122.5(6) . . ?
C52 N13 C49 108.4(6) . . ?
C52 N13 Tb1 124.4(5) . . ?
C49 N13 Tb1 122.9(4) . . ?
C52 N14 C57 122.8(6) . . ?
C57 N15 C60 106.3(6) . . ?
C57 N15 Tb1 124.1(5) . . ?
C60 N15 Tb1 119.8(4) . . ?
C60 N16 C33 125.2(6) . . ?
N3 Tb1 N11 82.06(19) . . ?
N3 Tb1 N13 144.64(19) . . ?
N11 Tb1 N13 71.15(19) . . ?
N3 Tb1 N1 70.41(19) . . ?
N11 Tb1 N1 144.0(2) . . ?
N13 Tb1 N1 142.6(2) . . ?
N3 Tb1 N15 143.9(2) . . ?
N11 Tb1 N15 109.39(19) . . ?
N13 Tb1 N15 69.1(2) . . ?
N1 Tb1 N15 82.7(2) . . ?
N3 Tb1 N7 109.0(2) . . ?
N11 Tb1 N7 142.9(2) . . ?
N13 Tb1 N7 81.8(2) . . ?
N1 Tb1 N7 70.3(3) . . ?
N15 Tb1 N7 82.83(19) . . ?
N3 Tb1 N9 81.9(2) . . ?
N11 Tb1 N9 69.58(18) . . ?
N13 Tb1 N9 108.61(18) . . ?
N1 Tb1 N9 83.7(2) . . ?
N15 Tb1 N9 71.28(19) . . ?
N7 Tb1 N9 145.4(2) . . ?
N3 Tb1 N5 70.6(2) . . ?
N11 Tb1 N5 81.38(19) . . ?
N13 Tb1 N5 82.65(19) . . ?
N1 Tb1 N5 109.4(2) . . ?
N15 Tb1 N5 143.4(2) . . ?
N7 Tb1 N5 70.2(2) . . ?
N9 Tb1 N5 142.41(18) . . ?
C77 N17 C69 103.3(10) . . ?
C77 N17 C65 113.8(8) . . ?
C69 N17 C65 117.7(11) . . ?
C77 N17 C73 107.6(10) . . ?
C69 N17 C73 105.1(8) . . ?
C65 N17 C73 108.6(10) . . ?
N17 C65 C66 119.8(9) . . ?
N17 C65 H65A 107.4 . . ?
C66 C65 H65A 107.4 . . ?
N17 C65 H65B 107.4 . . ?
C66 C65 H65B 107.4 . . ?
H65A C65 H65B 106.9 . . ?
C67 C66 C65 106.9(8) . . ?
C67 C66 H66A 110.3 . . ?
C65 C66 H66A 110.3 . . ?
C67 C66 H66B 110.3 . . ?
C65 C66 H66B 110.3 . . ?
H66A C66 H66B 108.6 . . ?
C68 C67 C66 113.2(9) . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 H68C 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68C C68 H68B 109.5 . . ?
C67 C68 H68A 109.5 . . ?
H68C C68 H68A 109.5 . . ?
H68B C68 H68A 109.5 . . ?
N17 C69 C70 114.9(9) . . ?
N17 C69 H69A 108.5 . . ?
C70 C69 H69A 108.5 . . ?
N17 C69 H69B 108.5 . . ?
C70 C69 H69B 108.5 . . ?
H69A C69 H69B 107.5 . . ?
C71A C70 C69 101.1(14) . . ?
C71A C70 C71 107.6(18) . . ?
C69 C70 C71 108.0(10) . . ?
C71A C70 H70A 119.2 . . ?
C69 C70 H70A 110.1 . . ?
C71 C70 H70A 110.1 . . ?
C71A C70 H70B 11.6 . . ?
C69 C70 H70B 110.1 . . ?
C71 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
C71A C70 H70A 112.0 . . ?
C69 C70 H70A 112.1 . . ?
C71 C70 H70A 7.5 . . ?
H70A C70 H70A 102.7 . . ?
H70B C70 H70A 113.2 . . ?
C71A C70 H70B 110.2 . . ?
C69 C70 H70B 112.2 . . ?
C71 C70 H70B 116.6 . . ?
H70A C70 H70B 9.2 . . ?
H70B C70 H70B 99.5 . . ?
H70A C70 H70B 109.1 . . ?
C72 C71 C70 119.3(16) . . ?
C72 C71 H70A 113.9 . . ?
C70 C71 H70A 13.3 . . ?
C72 C71 H71A 107.5 . . ?
C70 C71 H71A 107.5 . . ?
H70A C71 H71A 99.2 . . ?
C72 C71 H71B 107.5 . . ?
C70 C71 H71B 107.5 . . ?
H70A C71 H71B 120.5 . . ?
H71A C71 H71B 107.0 . . ?
C71 C72 H72C 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72C C72 H72B 109.5 . . ?
C71 C72 H72A 109.5 . . ?
H72C C72 H72A 109.5 . . ?
H72B C72 H72A 109.5 . . ?
N17 C73 C74 116.3(10) . . ?
N17 C73 H73A 108.2 . . ?
C74 C73 H73A 108.2 . . ?
N17 C73 H73B 108.2 . . ?
C74 C73 H73B 108.2 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 C75 108.9(11) . . ?
C73 C74 H74A 109.9 . . ?
C75 C74 H74A 109.9 . . ?
C73 C74 H74B 109.9 . . ?
C75 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C76 C75 C74 113.9(11) . . ?
C76 C75 H75A 108.8 . . ?
C74 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
C74 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C75 C76 H76C 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76C C76 H76B 109.5 . . ?
C75 C76 H76A 109.5 . . ?
H76C C76 H76A 109.5 . . ?
H76B C76 H76A 109.5 . . ?
N17 C77 C78 109.7(9) . . ?
N17 C77 H77A 109.7 . . ?
C78 C77 H77A 109.7 . . ?
N17 C77 H77B 109.7 . . ?
C78 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
C79 C78 C77 102.9(9) . . ?
C79 C78 H78A 111.2 . . ?
C77 C78 H78A 111.2 . . ?
C79 C78 H78B 111.2 . . ?
C77 C78 H78B 111.2 . . ?
H78A C78 H78B 109.1 . . ?
C78 C79 C80 120.8(10) . . ?
C78 C79 H79A 107.1 . . ?
C80 C79 H79A 107.1 . . ?
C78 C79 H79B 107.1 . . ?
C80 C79 H79B 107.1 . . ?
H79A C79 H79B 106.8 . . ?
C79 C80 H80C 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80C C80 H80B 109.5 . . ?
C79 C80 H80A 109.5 . . ?
H80C C80 H80A 109.5 . . ?
H80B C80 H80A 109.5 . . ?
O1 C81 H81C 109.5 . . ?
O1 C81 H81B 109.5 . . ?
H81C C81 H81B 109.5 . . ?
O1 C81 H81A 109.5 . . ?
H81C C81 H81A 109.5 . . ?
H81B C81 H81A 109.5 . . ?
C81 O1 H1 109.5 . . ?
C70 C71A C72A 110.8(16) . . ?
C70 C71A H71C 109.5 . . ?
C72A C71A H71C 109.5 . . ?
C70 C71A H71D 109.5 . . ?
C72A C71A H71D 109.5 . . ?
H71C C71A H71D 108.1 . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N8 1.284(12) . ?
C1 N1 1.378(10) . ?
C1 C2 1.466(14) . ?
C2 C3 1.394(14) . ?
C2 C5 1.414(11) . ?
C3 C8 1.431(16) . ?
C3 C4 1.446(11) . ?
C4 N2 1.316(11) . ?
C4 N1 1.371(12) . ?
C5 C6 1.357(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.40(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(15) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N2 1.322(10) . ?
C9 N3 1.391(10) . ?
C9 C10 1.475(10) . ?
C10 C11 1.365(11) . ?
C10 C13 1.418(12) . ?
C11 C16 1.400(10) . ?
C11 C12 1.453(10) . ?
C12 N4 1.321(9) . ?
C12 N3 1.359(9) . ?
C13 C14 1.403(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N4 1.334(9) . ?
C17 N5 1.359(9) . ?
C17 C18 1.478(10) . ?
C18 C21 1.372(10) . ?
C18 C19 1.392(10) . ?
C19 C24 1.421(11) . ?
C19 C20 1.451(11) . ?
C20 N6 1.340(9) . ?
C20 N5 1.360(10) . ?
C21 C22 1.399(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N6 1.322(11) . ?
C25 N7 1.368(12) . ?
C25 C26 1.448(10) . ?
C26 C29 1.391(14) . ?
C26 C27 1.424(15) . ?
C27 C32 1.384(13) . ?
C27 C28 1.418(15) . ?
C28 N7 1.365(12) . ?
C28 N8 1.379(14) . ?
C29 C30 1.415(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.37(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.351(19) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N16 1.351(9) . ?
C33 N9 1.380(9) . ?
C33 C34 1.442(10) . ?
C34 C35 1.388(11) . ?
C34 C37 1.395(11) . ?
C35 C40 1.386(10) . ?
C35 C36 1.473(10) . ?
C36 N10 1.324(9) . ?
C36 N9 1.367(8) . ?
C37 C38 1.382(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.425(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.341(12) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 N11 1.344(9) . ?
C41 N10 1.377(10) . ?
C41 C42 1.444(10) . ?
C42 C43 1.384(10) . ?
C42 C45 1.403(10) . ?
C43 C48 1.416(10) . ?
C43 C44 1.442(9) . ?
C44 N11 1.341(9) . ?
C44 N12 1.368(9) . ?
C45 C46 1.381(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.340(11) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N12 1.312(10) . ?
C49 N13 1.372(10) . ?
C49 C50 1.465(10) . ?
C50 C51 1.389(12) . ?
C50 C53 1.391(12) . ?
C51 C56 1.391(11) . ?
C51 C52 1.458(10) . ?
C52 N14 1.331(10) . ?
C52 N13 1.354(9) . ?
C53 C54 1.404(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.365(13) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 N15 1.328(10) . ?
C57 N14 1.381(10) . ?
C57 C58 1.415(11) . ?
C58 C59 1.373(11) . ?
C58 C61 1.404(11) . ?
C59 C64 1.424(11) . ?
C59 C60 1.437(10) . ?
C60 N16 1.297(10) . ?
C60 N15 1.400(9) . ?
C61 C62 1.369(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.411(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(11) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
N1 Tb1 2.432(6) . ?
N3 Tb1 2.424(5) . ?
N5 Tb1 2.444(6) . ?
N7 Tb1 2.438(6) . ?
N9 Tb1 2.442(5) . ?
N11 Tb1 2.431(5) . ?
N13 Tb1 2.431(5) . ?
N15 Tb1 2.434(5) . ?
N17 C77 1.489(9) . ?
N17 C69 1.499(9) . ?
N17 C65 1.504(9) . ?
N17 C73 1.516(9) . ?
C65 C66 1.542(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.510(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.480(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68C 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68A 0.9800 . ?
C69 C70 1.508(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71A 1.505(10) . ?
C70 C71 1.523(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.520(10) . ?
C71 H70A 0.5566 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72C 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72A 0.9800 . ?
C73 C74 1.521(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.558(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.542(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76C 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76A 0.9800 . ?
C77 C78 1.549(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.492(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.510(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80C 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80A 0.9800 . ?
C81 O1 1.448(12) . ?
C81 H81C 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81A 0.9800 . ?
O1 H1 0.8400 . ?
C71A C72A 1.509(10) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N10 0.84 2.14 2.959(8) 163.5 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 C1 C2 C3 -175.1(8) . . . . ?
N1 C1 C2 C3 0.3(9) . . . . ?
N8 C1 C2 C5 1.7(14) . . . . ?
N1 C1 C2 C5 177.1(8) . . . . ?
C5 C2 C3 C8 0.3(14) . . . . ?
C1 C2 C3 C8 177.5(9) . . . . ?
C5 C2 C3 C4 -176.9(8) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C2 C3 C4 N2 174.5(8) . . . . ?
C8 C3 C4 N2 -2.1(17) . . . . ?
C2 C3 C4 N1 -0.9(10) . . . . ?
C8 C3 C4 N1 -177.5(11) . . . . ?
C3 C2 C5 C6 -1.5(13) . . . . ?
C1 C2 C5 C6 -177.9(9) . . . . ?
C2 C5 C6 C7 3.6(16) . . . . ?
C5 C6 C7 C8 -5(2) . . . . ?
C6 C7 C8 C3 3.2(19) . . . . ?
C2 C3 C8 C7 -1.1(16) . . . . ?
C4 C3 C8 C7 175.2(11) . . . . ?
N2 C9 C10 C11 -173.0(7) . . . . ?
N3 C9 C10 C11 3.1(9) . . . . ?
N2 C9 C10 C13 6.6(14) . . . . ?
N3 C9 C10 C13 -177.3(8) . . . . ?
C13 C10 C11 C16 2.7(12) . . . . ?
C9 C10 C11 C16 -177.6(7) . . . . ?
C13 C10 C11 C12 -179.1(8) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C10 C11 C12 N4 172.4(7) . . . . ?
C16 C11 C12 N4 -9.6(13) . . . . ?
C10 C11 C12 N3 -4.2(8) . . . . ?
C16 C11 C12 N3 173.7(8) . . . . ?
C11 C10 C13 C14 -2.4(13) . . . . ?
C9 C10 C13 C14 178.0(8) . . . . ?
C10 C13 C14 C15 0.5(13) . . . . ?
C13 C14 C15 C16 1.0(14) . . . . ?
C14 C15 C16 C11 -0.8(12) . . . . ?
C10 C11 C16 C15 -1.0(11) . . . . ?
C12 C11 C16 C15 -178.7(8) . . . . ?
N4 C17 C18 C21 0.1(11) . . . . ?
N5 C17 C18 C21 -179.8(7) . . . . ?
N4 C17 C18 C19 -175.9(6) . . . . ?
N5 C17 C18 C19 4.2(7) . . . . ?
C21 C18 C19 C24 0.3(11) . . . . ?
C17 C18 C19 C24 176.8(6) . . . . ?
C21 C18 C19 C20 -178.5(6) . . . . ?
C17 C18 C19 C20 -2.0(7) . . . . ?
C18 C19 C20 N6 178.1(6) . . . . ?
C24 C19 C20 N6 -0.5(13) . . . . ?
C18 C19 C20 N5 -0.8(8) . . . . ?
C24 C19 C20 N5 -179.4(8) . . . . ?
C19 C18 C21 C22 -1.0(11) . . . . ?
C17 C18 C21 C22 -176.4(7) . . . . ?
C18 C21 C22 C23 1.9(11) . . . . ?
C21 C22 C23 C24 -2.3(13) . . . . ?
C22 C23 C24 C19 1.5(13) . . . . ?
C18 C19 C24 C23 -0.6(12) . . . . ?
C20 C19 C24 C23 177.9(8) . . . . ?
N6 C25 C26 C29 7.3(14) . . . . ?
N7 C25 C26 C29 -175.7(9) . . . . ?
N6 C25 C26 C27 -174.4(7) . . . . ?
N7 C25 C26 C27 2.6(8) . . . . ?
C29 C26 C27 C32 -1.2(13) . . . . ?
C25 C26 C27 C32 -179.7(8) . . . . ?
C29 C26 C27 C28 179.8(8) . . . . ?
C25 C26 C27 C28 1.3(9) . . . . ?
C32 C27 C28 N7 176.4(10) . . . . ?
C26 C27 C28 N7 -4.9(9) . . . . ?
C32 C27 C28 N8 -4.3(16) . . . . ?
C26 C27 C28 N8 174.4(7) . . . . ?
C27 C26 C29 C30 -0.5(13) . . . . ?
C25 C26 C29 C30 177.6(9) . . . . ?
C26 C29 C30 C31 2.0(16) . . . . ?
C29 C30 C31 C32 -1.8(19) . . . . ?
C30 C31 C32 C27 0.0(17) . . . . ?
C28 C27 C32 C31 -179.9(10) . . . . ?
C26 C27 C32 C31 1.4(15) . . . . ?
N16 C33 C34 C35 174.9(7) . . . . ?
N9 C33 C34 C35 -1.6(8) . . . . ?
N16 C33 C34 C37 -3.1(12) . . . . ?
N9 C33 C34 C37 -179.6(7) . . . . ?
C37 C34 C35 C40 -0.6(11) . . . . ?
C33 C34 C35 C40 -178.7(7) . . . . ?
C37 C34 C35 C36 178.2(7) . . . . ?
C33 C34 C35 C36 0.0(8) . . . . ?
C40 C35 C36 N10 0.9(13) . . . . ?
C34 C35 C36 N10 -177.6(7) . . . . ?
C40 C35 C36 N9 -179.9(8) . . . . ?
C34 C35 C36 N9 1.6(8) . . . . ?
C35 C34 C37 C38 1.5(12) . . . . ?
C33 C34 C37 C38 179.1(8) . . . . ?
C34 C37 C38 C39 -1.4(12) . . . . ?
C37 C38 C39 C40 0.6(14) . . . . ?
C38 C39 C40 C35 0.3(13) . . . . ?
C34 C35 C40 C39 -0.3(12) . . . . ?
C36 C35 C40 C39 -178.6(8) . . . . ?
N11 C41 C42 C43 -2.7(8) . . . . ?
N10 C41 C42 C43 172.0(6) . . . . ?
N11 C41 C42 C45 176.0(7) . . . . ?
N10 C41 C42 C45 -9.3(12) . . . . ?
C45 C42 C43 C48 2.9(10) . . . . ?
C41 C42 C43 C48 -178.2(6) . . . . ?
C45 C42 C43 C44 -179.2(6) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C42 C43 C44 N11 3.2(8) . . . . ?
C48 C43 C44 N11 -179.3(7) . . . . ?
C42 C43 C44 N12 -173.9(6) . . . . ?
C48 C43 C44 N12 3.6(12) . . . . ?
C43 C42 C45 C46 -2.7(10) . . . . ?
C41 C42 C45 C46 178.7(8) . . . . ?
C42 C45 C46 C47 1.2(11) . . . . ?
C45 C46 C47 C48 0.3(12) . . . . ?
C46 C47 C48 C43 -0.1(11) . . . . ?
C42 C43 C48 C47 -1.4(10) . . . . ?
C44 C43 C48 C47 -178.7(7) . . . . ?
N12 C49 C50 C51 177.0(7) . . . . ?
N13 C49 C50 C51 -0.8(8) . . . . ?
N12 C49 C50 C53 -1.5(13) . . . . ?
N13 C49 C50 C53 -179.3(8) . . . . ?
C53 C50 C51 C56 -1.3(11) . . . . ?
C49 C50 C51 C56 179.9(7) . . . . ?
C53 C50 C51 C52 177.8(7) . . . . ?
C49 C50 C51 C52 -0.9(8) . . . . ?
C50 C51 C52 N14 -175.0(6) . . . . ?
C56 C51 C52 N14 4.1(12) . . . . ?
C50 C51 C52 N13 2.4(8) . . . . ?
C56 C51 C52 N13 -178.6(8) . . . . ?
C51 C50 C53 C54 -1.8(11) . . . . ?
C49 C50 C53 C54 176.6(8) . . . . ?
C50 C53 C54 C55 2.5(14) . . . . ?
C53 C54 C55 C56 -0.1(15) . . . . ?
C54 C55 C56 C51 -3.0(13) . . . . ?
C50 C51 C56 C55 3.7(11) . . . . ?
C52 C51 C56 C55 -175.2(8) . . . . ?
N15 C57 C58 C59 -2.0(9) . . . . ?
N14 C57 C58 C59 171.7(7) . . . . ?
N15 C57 C58 C61 177.4(8) . . . . ?
N14 C57 C58 C61 -8.8(13) . . . . ?
C61 C58 C59 C64 2.9(11) . . . . ?
C57 C58 C59 C64 -177.5(7) . . . . ?
C61 C58 C59 C60 -178.6(7) . . . . ?
C57 C58 C59 C60 0.9(8) . . . . ?
C58 C59 C60 N16 -174.7(7) . . . . ?
C64 C59 C60 N16 3.5(13) . . . . ?
C58 C59 C60 N15 0.4(8) . . . . ?
C64 C59 C60 N15 178.6(7) . . . . ?
C59 C58 C61 C62 -1.7(12) . . . . ?
C57 C58 C61 C62 179.0(8) . . . . ?
C58 C61 C62 C63 0.0(13) . . . . ?
C61 C62 C63 C64 0.4(14) . . . . ?
C62 C63 C64 C59 0.8(13) . . . . ?
C58 C59 C64 C63 -2.4(11) . . . . ?
C60 C59 C64 C63 179.6(8) . . . . ?
N2 C4 N1 C1 -173.9(8) . . . . ?
C3 C4 N1 C1 1.1(9) . . . . ?
N2 C4 N1 Tb1 28.2(11) . . . . ?
C3 C4 N1 Tb1 -156.8(6) . . . . ?
N8 C1 N1 C4 174.0(8) . . . . ?
C2 C1 N1 C4 -0.9(9) . . . . ?
N8 C1 N1 Tb1 -28.2(11) . . . . ?
C2 C1 N1 Tb1 156.9(5) . . . . ?
N1 C4 N2 C9 6.4(13) . . . . ?
C3 C4 N2 C9 -168.0(8) . . . . ?
N3 C9 N2 C4 1.4(12) . . . . ?
C10 C9 N2 C4 176.8(7) . . . . ?
N4 C12 N3 C9 -170.2(7) . . . . ?
C11 C12 N3 C9 6.2(8) . . . . ?
N4 C12 N3 Tb1 42.3(10) . . . . ?
C11 C12 N3 Tb1 -141.3(5) . . . . ?
N2 C9 N3 C12 170.2(7) . . . . ?
C10 C9 N3 C12 -5.7(8) . . . . ?
N2 C9 N3 Tb1 -42.1(10) . . . . ?
C10 C9 N3 Tb1 141.9(5) . . . . ?
N3 C12 N4 C17 -0.5(12) . . . . ?
C11 C12 N4 C17 -176.5(6) . . . . ?
N5 C17 N4 C12 -9.4(11) . . . . ?
C18 C17 N4 C12 170.8(7) . . . . ?
N4 C17 N5 C20 175.3(7) . . . . ?
C18 C17 N5 C20 -4.9(7) . . . . ?
N4 C17 N5 Tb1 -24.3(10) . . . . ?
C18 C17 N5 Tb1 155.6(4) . . . . ?
N6 C20 N5 C17 -175.2(7) . . . . ?
C19 C20 N5 C17 3.6(8) . . . . ?
N6 C20 N5 Tb1 24.5(10) . . . . ?
C19 C20 N5 Tb1 -156.7(4) . . . . ?
N7 C25 N6 C20 -2.7(11) . . . . ?
C26 C25 N6 C20 173.9(7) . . . . ?
N5 C20 N6 C25 12.1(11) . . . . ?
C19 C20 N6 C25 -166.6(7) . . . . ?
N8 C28 N7 C25 -172.6(7) . . . . ?
C27 C28 N7 C25 6.6(8) . . . . ?
N8 C28 N7 Tb1 39.9(10) . . . . ?
C27 C28 N7 Tb1 -140.8(6) . . . . ?
N6 C25 N7 C28 171.2(7) . . . . ?
C26 C25 N7 C28 -5.7(8) . . . . ?
N6 C25 N7 Tb1 -41.0(9) . . . . ?
C26 C25 N7 Tb1 142.0(5) . . . . ?
N1 C1 N8 C28 -7.4(13) . . . . ?
C2 C1 N8 C28 166.9(7) . . . . ?
N7 C28 N8 C1 0.8(12) . . . . ?
C27 C28 N8 C1 -178.4(7) . . . . ?
N10 C36 N9 C33 176.5(7) . . . . ?
C35 C36 N9 C33 -2.7(7) . . . . ?
N10 C36 N9 Tb1 -29.6(9) . . . . ?
C35 C36 N9 Tb1 151.2(4) . . . . ?
N16 C33 N9 C36 -173.7(7) . . . . ?
C34 C33 N9 C36 2.7(8) . . . . ?
N16 C33 N9 Tb1 31.5(9) . . . . ?
C34 C33 N9 Tb1 -152.2(5) . . . . ?
N9 C36 N10 C41 -6.4(11) . . . . ?
C35 C36 N10 C41 172.7(6) . . . . ?
N11 C41 N10 C36 0.7(11) . . . . ?
C42 C41 N10 C36 -173.1(6) . . . . ?
N12 C44 N11 C41 172.0(7) . . . . ?
C43 C44 N11 C41 -4.9(8) . . . . ?
N12 C44 N11 Tb1 -37.4(9) . . . . ?
C43 C44 N11 Tb1 145.8(4) . . . . ?
N10 C41 N11 C44 -169.7(6) . . . . ?
C42 C41 N11 C44 4.7(8) . . . . ?
N10 C41 N11 Tb1 40.2(9) . . . . ?
C42 C41 N11 Tb1 -145.3(4) . . . . ?
N13 C49 N12 C44 9.3(11) . . . . ?
C50 C49 N12 C44 -168.0(7) . . . . ?
N11 C44 N12 C49 -3.6(11) . . . . ?
C43 C44 N12 C49 172.9(6) . . . . ?
N14 C52 N13 C49 174.2(7) . . . . ?
C51 C52 N13 C49 -2.9(8) . . . . ?
N14 C52 N13 Tb1 -28.8(10) . . . . ?
C51 C52 N13 Tb1 154.1(4) . . . . ?
N12 C49 N13 C52 -175.3(7) . . . . ?
C50 C49 N13 C52 2.3(8) . . . . ?
N12 C49 N13 Tb1 27.2(10) . . . . ?
C50 C49 N13 Tb1 -155.2(4) . . . . ?
N13 C52 N14 C57 -6.8(12) . . . . ?
C51 C52 N14 C57 170.0(7) . . . . ?
N15 C57 N14 C52 -0.8(12) . . . . ?
C58 C57 N14 C52 -173.9(7) . . . . ?
N14 C57 N15 C60 -171.3(7) . . . . ?
C58 C57 N15 C60 2.2(9) . . . . ?
N14 C57 N15 Tb1 43.5(10) . . . . ?
C58 C57 N15 Tb1 -143.0(5) . . . . ?
N16 C60 N15 C57 173.3(7) . . . . ?
C59 C60 N15 C57 -1.6(8) . . . . ?
N16 C60 N15 Tb1 -39.7(9) . . . . ?
C59 C60 N15 Tb1 145.5(5) . . . . ?
N15 C60 N16 C33 -1.4(12) . . . . ?
C59 C60 N16 C33 172.7(7) . . . . ?
N9 C33 N16 C60 6.1(12) . . . . ?
C34 C33 N16 C60 -169.7(7) . . . . ?
C12 N3 Tb1 N11 35.4(6) . . . . ?
C9 N3 Tb1 N11 -108.0(5) . . . . ?
C12 N3 Tb1 N13 -5.2(8) . . . . ?
C9 N3 Tb1 N13 -148.5(5) . . . . ?
C12 N3 Tb1 N1 -168.1(6) . . . . ?
C9 N3 Tb1 N1 48.5(5) . . . . ?
C12 N3 Tb1 N15 147.6(5) . . . . ?
C9 N3 Tb1 N15 4.2(7) . . . . ?
C12 N3 Tb1 N7 -108.1(6) . . . . ?
C9 N3 Tb1 N7 108.5(5) . . . . ?
C12 N3 Tb1 N9 105.7(6) . . . . ?
C9 N3 Tb1 N9 -37.7(5) . . . . ?
C12 N3 Tb1 N5 -48.2(6) . . . . ?
C9 N3 Tb1 N5 168.4(6) . . . . ?
C44 N11 Tb1 N3 -109.8(5) . . . . ?
C41 N11 Tb1 N3 36.1(5) . . . . ?
C44 N11 Tb1 N13 46.8(5) . . . . ?
C41 N11 Tb1 N13 -167.3(6) . . . . ?
C44 N11 Tb1 N1 -149.5(5) . . . . ?
C41 N11 Tb1 N1 -3.7(7) . . . . ?
C44 N11 Tb1 N15 105.6(5) . . . . ?
C41 N11 Tb1 N15 -108.6(5) . . . . ?
C44 N11 Tb1 N7 1.3(7) . . . . ?
C41 N11 Tb1 N7 147.1(5) . . . . ?
C44 N11 Tb1 N9 166.0(5) . . . . ?
C41 N11 Tb1 N9 -48.2(5) . . . . ?
C44 N11 Tb1 N5 -38.3(5) . . . . ?
C41 N11 Tb1 N5 107.5(5) . . . . ?
C52 N13 Tb1 N3 -153.4(5) . . . . ?
C49 N13 Tb1 N3 0.4(7) . . . . ?
C52 N13 Tb1 N11 163.7(6) . . . . ?
C49 N13 Tb1 N11 -42.4(5) . . . . ?
C52 N13 Tb1 N1 -0.5(7) . . . . ?
C49 N13 Tb1 N1 153.4(5) . . . . ?
C52 N13 Tb1 N15 43.4(5) . . . . ?
C49 N13 Tb1 N15 -162.8(5) . . . . ?
C52 N13 Tb1 N7 -42.0(5) . . . . ?
C49 N13 Tb1 N7 111.8(5) . . . . ?
C52 N13 Tb1 N9 104.0(5) . . . . ?
C49 N13 Tb1 N9 -102.2(5) . . . . ?
C52 N13 Tb1 N5 -112.9(5) . . . . ?
C49 N13 Tb1 N5 40.9(5) . . . . ?
C4 N1 Tb1 N3 -42.9(6) . . . . ?
C1 N1 Tb1 N3 162.4(7) . . . . ?
C4 N1 Tb1 N11 -0.7(8) . . . . ?
C1 N1 Tb1 N11 -155.4(6) . . . . ?
C4 N1 Tb1 N13 153.3(5) . . . . ?
C1 N1 Tb1 N13 -1.4(9) . . . . ?
C4 N1 Tb1 N15 112.5(6) . . . . ?
C1 N1 Tb1 N15 -42.1(7) . . . . ?
C4 N1 Tb1 N7 -162.5(6) . . . . ?
C1 N1 Tb1 N7 42.8(6) . . . . ?
C4 N1 Tb1 N9 40.7(6) . . . . ?
C1 N1 Tb1 N9 -114.0(7) . . . . ?
C4 N1 Tb1 N5 -103.0(6) . . . . ?
C1 N1 Tb1 N5 102.3(7) . . . . ?
C57 N15 Tb1 N3 145.4(6) . . . . ?
C60 N15 Tb1 N3 4.5(7) . . . . ?
C57 N15 Tb1 N11 -111.0(6) . . . . ?
C60 N15 Tb1 N11 108.0(5) . . . . ?
C57 N15 Tb1 N13 -51.1(6) . . . . ?
C60 N15 Tb1 N13 168.0(5) . . . . ?
C57 N15 Tb1 N1 103.9(7) . . . . ?
C60 N15 Tb1 N1 -37.1(5) . . . . ?
C57 N15 Tb1 N7 32.9(7) . . . . ?
C60 N15 Tb1 N7 -108.0(5) . . . . ?
C57 N15 Tb1 N9 -170.4(7) . . . . ?
C60 N15 Tb1 N9 48.7(5) . . . . ?
C57 N15 Tb1 N5 -9.1(8) . . . . ?
C60 N15 Tb1 N5 -150.0(4) . . . . ?
C28 N7 Tb1 N3 -107.8(7) . . . . ?
C25 N7 Tb1 N3 109.1(5) . . . . ?
C28 N7 Tb1 N11 149.9(6) . . . . ?
C25 N7 Tb1 N11 6.8(7) . . . . ?
C28 N7 Tb1 N13 106.9(7) . . . . ?
C25 N7 Tb1 N13 -36.2(5) . . . . ?
C28 N7 Tb1 N1 -47.7(7) . . . . ?
C25 N7 Tb1 N1 169.1(6) . . . . ?
C28 N7 Tb1 N15 37.1(7) . . . . ?
C25 N7 Tb1 N15 -106.1(5) . . . . ?
C28 N7 Tb1 N9 -4.2(9) . . . . ?
C25 N7 Tb1 N9 -147.3(5) . . . . ?
C28 N7 Tb1 N5 -168.0(7) . . . . ?
C25 N7 Tb1 N5 48.9(5) . . . . ?
C36 N9 Tb1 N3 -40.8(5) . . . . ?
C33 N9 Tb1 N3 109.7(5) . . . . ?
C36 N9 Tb1 N11 43.7(5) . . . . ?
C33 N9 Tb1 N11 -165.8(5) . . . . ?
C36 N9 Tb1 N13 104.4(5) . . . . ?
C33 N9 Tb1 N13 -105.1(5) . . . . ?
C36 N9 Tb1 N1 -111.9(5) . . . . ?
C33 N9 Tb1 N1 38.7(5) . . . . ?
C36 N9 Tb1 N15 163.7(5) . . . . ?
C33 N9 Tb1 N15 -45.8(5) . . . . ?
C36 N9 Tb1 N7 -152.6(5) . . . . ?
C33 N9 Tb1 N7 -2.1(7) . . . . ?
C36 N9 Tb1 N5 1.9(7) . . . . ?
C33 N9 Tb1 N5 152.5(5) . . . . ?
C17 N5 Tb1 N3 40.5(5) . . . . ?
C20 N5 Tb1 N3 -161.7(6) . . . . ?
C17 N5 Tb1 N11 -44.0(5) . . . . ?
C20 N5 Tb1 N11 113.7(6) . . . . ?
C17 N5 Tb1 N13 -116.0(5) . . . . ?
C20 N5 Tb1 N13 41.8(5) . . . . ?
C17 N5 Tb1 N1 100.5(5) . . . . ?
C20 N5 Tb1 N1 -101.8(6) . . . . ?
C17 N5 Tb1 N15 -155.1(5) . . . . ?
C20 N5 Tb1 N15 2.7(7) . . . . ?
C17 N5 Tb1 N7 160.1(6) . . . . ?
C20 N5 Tb1 N7 -42.2(5) . . . . ?
C17 N5 Tb1 N9 -4.9(7) . . . . ?
C20 N5 Tb1 N9 152.9(5) . . . . ?
C77 N17 C65 C66 -163.6(12) . . . . ?
C69 N17 C65 C66 75.4(15) . . . . ?
C73 N17 C65 C66 -43.8(16) . . . . ?
N17 C65 C66 C67 -175.0(12) . . . . ?
C65 C66 C67 C68 -168.1(12) . . . . ?
C77 N17 C69 C70 -46.0(15) . . . . ?
C65 N17 C69 C70 80.3(15) . . . . ?
C73 N17 C69 C70 -158.7(13) . . . . ?
N17 C69 C70 C71A -78.3(17) . . . . ?
N17 C69 C70 C71 169.0(16) . . . . ?
C71A C70 C71 C72 59(3) . . . . ?
C69 C70 C71 C72 167(2) . . . . ?
C77 N17 C73 C74 68.6(15) . . . . ?
C69 N17 C73 C74 178.2(13) . . . . ?
C65 N17 C73 C74 -55.0(16) . . . . ?
N17 C73 C74 C75 -102.3(15) . . . . ?
C73 C74 C75 C76 -172.4(11) . . . . ?
C69 N17 C77 C78 -48.7(12) . . . . ?
C65 N17 C77 C78 -177.5(11) . . . . ?
C73 N17 C77 C78 62.2(13) . . . . ?
N17 C77 C78 C79 173.3(10) . . . . ?
C77 C78 C79 C80 164.7(12) . . . . ?
C69 C70 C71A C72A -56(2) . . . . ?
C71 C70 C71A C72A 57(2) . . . . ?
