#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000770.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_7000770
loop_
_publ_author_name
'Pan, Mei'
'Zheng, Xiang-Li'
'Liu, Yu'
'Liu, Wei-Sheng'
'Su, Cheng-Yong'
_publ_section_title
;
 Structural and photoluminescent studies of lanthanide complexes with
 tripodal triRNTB (N-substituted tris(benzimidazol-2-ylmethyl)amine):
 ligand substituent, anionic and secondary ligand effects
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2157
_journal_page_last               2169
_journal_paper_doi               10.1039/b818322h
_journal_year                    2009
_chemical_formula_sum            'C56 H59 Cl3 N15 O13 Tb'
_chemical_formula_weight         1415.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   12.809(5)
_cell_length_b                   21.053(4)
_cell_length_c                   22.626(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     6102(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemense P4'
_diffrn_measurement_method       'ω scan'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7940
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.6391
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.656
_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   -0.006(18)
_refine_ls_extinction_coef       0.00058(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         7677
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0746P)²+2.0984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                5964
_reflns_number_total             7677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818322h.txt
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7000770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.37290(3) 0.801710(14) 0.283440(14) 0.02779(6) Uani 1 1 d . . .
N1 N 0.5504(4) 0.8500(3) 0.3293(3) 0.0322(15) Uani 1 1 d . . .
N2 N 0.1983(5) 0.7555(3) 0.2374(2) 0.0354(16) Uani 1 1 d . . .
N11 N 0.4943(4) 0.7257(3) 0.3272(2) 0.0300(15) Uani 1 1 d . . .
N12 N 0.5722(4) 0.6989(3) 0.4115(2) 0.0349(14) Uani 1 1 d . . .
C11 C 0.5789(6) 0.8134(3) 0.3823(3) 0.0384(19) Uani 1 1 d . . .
H11A H 0.5408 0.8297 0.4155 0.080 Uiso 1 1 d R . .
H11B H 0.6522 0.8177 0.3901 0.080 Uiso 1 1 d R . .
C12 C 0.5499(6) 0.7447(3) 0.3735(3) 0.0314(18) Uani 1 1 d . . .
C13 C 0.5304(6) 0.6434(3) 0.3892(4) 0.038(2) Uani 1 1 d . . .
C14 C 0.5276(7) 0.5807(3) 0.4110(4) 0.051(2) Uani 1 1 d . . .
H14A H 0.5593 0.5695 0.4480 0.080 Uiso 1 1 d R . .
C15 C 0.4792(7) 0.5375(4) 0.3782(4) 0.053(3) Uani 1 1 d . . .
H15A H 0.4779 0.4944 0.3920 0.080 Uiso 1 1 d R . .
C16 C 0.4280(7) 0.5522(4) 0.3230(4) 0.057(3) Uani 1 1 d . . .
H16A H 0.3914 0.5196 0.3017 0.080 Uiso 1 1 d R . .
C17 C 0.4325(6) 0.6146(3) 0.3022(3) 0.039(2) Uani 1 1 d . . .
H17A H 0.4025 0.6258 0.2647 0.080 Uiso 1 1 d R . .
C18 C 0.4822(5) 0.6591(3) 0.3356(3) 0.0319(18) Uani 1 1 d . . .
C19 C 0.6270(7) 0.7057(4) 0.4673(3) 0.053(2) Uani 1 1 d . . .
H19A H 0.6472 0.7492 0.4726 0.080 Uiso 1 1 d R . .
H19B H 0.5827 0.6928 0.4993 0.080 Uiso 1 1 d R . .
H19C H 0.6883 0.6794 0.4666 0.080 Uiso 1 1 d R . .
N21 N 0.3522(5) 0.8793(2) 0.3641(2) 0.0338(16) Uani 1 1 d . . .
N22 N 0.3909(6) 0.9789(3) 0.3927(3) 0.048(2) Uani 1 1 d . . .
C21 C 0.5326(6) 0.9173(3) 0.3447(4) 0.041(2) Uani 1 1 d . . .
H21A H 0.5423 0.9440 0.3108 0.080 Uiso 1 1 d R . .
H21B H 0.5814 0.9299 0.3747 0.080 Uiso 1 1 d R . .
C22 C 0.4243(7) 0.9236(3) 0.3677(3) 0.042(2) Uani 1 1 d . . .
C23 C 0.2846(8) 0.9685(4) 0.4050(3) 0.049(2) Uani 1 1 d . . .
C24 C 0.2096(9) 1.0084(5) 0.4289(4) 0.072(3) Uani 1 1 d . . .
H24A H 0.2273 1.0505 0.4418 0.080 Uiso 1 1 d R . .
C25 C 0.1111(9) 0.9837(5) 0.4347(4) 0.076(3) Uani 1 1 d . . .
H25A H 0.0561 1.0100 0.4499 0.080 Uiso 1 1 d R . .
C26 C 0.0893(7) 0.9205(4) 0.4172(4) 0.059(3) Uani 1 1 d . . .
H26A H 0.0192 0.9048 0.4212 0.080 Uiso 1 1 d R . .
C27 C 0.1624(6) 0.8828(4) 0.3951(3) 0.051(2) Uani 1 1 d . . .
H27A H 0.1468 0.8397 0.3845 0.080 Uiso 1 1 d R . .
C28 C 0.2635(7) 0.9061(4) 0.3884(3) 0.043(2) Uani 1 1 d . . .
C29 C 0.4502(9) 1.0363(4) 0.4028(5) 0.085(4) Uani 1 1 d . . .
H29A H 0.5213 1.0299 0.3909 0.080 Uiso 1 1 d R . .
H29B H 0.4200 1.0699 0.3799 0.080 Uiso 1 1 d R . .
H29C H 0.4482 1.0474 0.4440 0.080 Uiso 1 1 d R . .
N31 N 0.4891(4) 0.8605(2) 0.2146(3) 0.0356(15) Uani 1 1 d . . .
N32 N 0.6478(5) 0.8641(3) 0.1761(3) 0.0438(18) Uani 1 1 d . . .
C31 C 0.6347(5) 0.8447(3) 0.2857(3) 0.0436(18) Uani 1 1 d . . .
H31A H 0.6642 0.8028 0.2866 0.080 Uiso 1 1 d R . .
H31B H 0.6887 0.8748 0.2947 0.080 Uiso 1 1 d R . .
C32 C 0.5916(5) 0.8581(3) 0.2252(3) 0.0366(19) Uani 1 1 d . . .
C33 C 0.5815(7) 0.8705(3) 0.1299(3) 0.043(2) Uani 1 1 d . . .
C34 C 0.5972(7) 0.8766(4) 0.0696(4) 0.053(3) Uani 1 1 d . . .
H34A H 0.6663 0.8756 0.0531 0.080 Uiso 1 1 d R . .
C35 C 0.5106(8) 0.8824(4) 0.0351(4) 0.058(3) Uani 1 1 d . . .
H35A H 0.5211 0.8856 -0.0068 0.080 Uiso 1 1 d R . .
C36 C 0.4100(8) 0.8826(4) 0.0576(4) 0.067(3) Uani 1 1 d . . .
H36A H 0.3524 0.8893 0.0311 0.080 Uiso 1 1 d R . .
C37 C 0.3921(7) 0.8759(3) 0.1186(3) 0.050(2) Uani 1 1 d . . .
H37A H 0.3233 0.8749 0.1353 0.080 Uiso 1 1 d R . .
C38 C 0.4783(6) 0.8697(3) 0.1533(3) 0.0355(19) Uani 1 1 d . . .
C39 C 0.7611(7) 0.8657(5) 0.1713(5) 0.091(4) Uani 1 1 d . . .
H39A H 0.7916 0.8606 0.2097 0.080 Uiso 1 1 d R . .
H39B H 0.7824 0.8311 0.1463 0.080 Uiso 1 1 d R . .
H39C H 0.7840 0.9051 0.1543 0.080 Uiso 1 1 d R . .
N41 N 0.2470(5) 0.8803(3) 0.2450(3) 0.0341(16) Uani 1 1 d . . .
N42 N 0.0856(5) 0.9152(3) 0.2593(3) 0.0400(17) Uani 1 1 d . . .
C41 C 0.1106(5) 0.7981(3) 0.2530(3) 0.0365(17) Uani 1 1 d . . .
H41A H 0.0851 0.7880 0.2918 0.080 Uiso 1 1 d R . .
H41B H 0.0548 0.7922 0.2252 0.080 Uiso 1 1 d R . .
C42 C 0.1470(6) 0.8643(3) 0.2516(3) 0.037(2) Uani 1 1 d . . .
C43 C 0.1481(6) 0.9681(4) 0.2569(3) 0.043(2) Uani 1 1 d . . .
C44 C 0.1246(8) 1.0320(4) 0.2613(4) 0.053(2) Uani 1 1 d . . .
H44A H 0.0549 1.0468 0.2685 0.080 Uiso 1 1 d R . .
C45 C 0.2082(7) 1.0740(4) 0.2543(5) 0.062(3) Uani 1 1 d . . .
H45A H 0.1960 1.1189 0.2561 0.080 Uiso 1 1 d R . .
C46 C 0.3090(8) 1.0525(4) 0.2455(4) 0.061(3) Uani 1 1 d . . .
H46A H 0.3639 1.0833 0.2418 0.080 Uiso 1 1 d R . .
C47 C 0.3327(7) 0.9895(4) 0.2408(4) 0.047(2) Uani 1 1 d . . .
H47A H 0.4026 0.9749 0.2336 0.080 Uiso 1 1 d R . .
C48 C 0.2483(6) 0.9468(3) 0.2478(3) 0.038(2) Uani 1 1 d . . .
C49 C -0.0293(6) 0.9169(4) 0.2679(4) 0.057(3) Uani 1 1 d . . .
H49A H -0.0558 0.8742 0.2680 0.080 Uiso 1 1 d R . .
H49B H -0.0453 0.9369 0.3049 0.080 Uiso 1 1 d R . .
H49C H -0.0611 0.9404 0.2363 0.080 Uiso 1 1 d R . .
N51 N 0.3931(5) 0.7322(3) 0.1977(2) 0.0375(16) Uani 1 1 d . . .
N52 N 0.3521(5) 0.7194(3) 0.1025(2) 0.0413(18) Uani 1 1 d . . .
C51 C 0.2088(6) 0.7512(4) 0.1713(3) 0.041(2) Uani 1 1 d . . .
H51A H 0.1915 0.7911 0.1533 0.080 Uiso 1 1 d R . .
H51B H 0.1623 0.7192 0.1564 0.080 Uiso 1 1 d R . .
C52 C 0.3196(7) 0.7338(3) 0.1574(3) 0.039(2) Uani 1 1 d . . .
C53 C 0.4588(7) 0.7108(3) 0.1071(3) 0.044(2) Uani 1 1 d . . .
C54 C 0.5334(7) 0.7008(4) 0.0636(3) 0.053(2) Uani 1 1 d . . .
H54A H 0.5145 0.6982 0.0226 0.080 Uiso 1 1 d R . .
C55 C 0.6352(8) 0.6946(4) 0.0817(4) 0.064(3) Uani 1 1 d . . .
H55A H 0.6892 0.6878 0.0530 0.080 Uiso 1 1 d R . .
C56 C 0.6622(7) 0.6992(4) 0.1410(4) 0.061(3) Uani 1 1 d . . .
H56A H 0.7339 0.6933 0.1521 0.080 Uiso 1 1 d R . .
C57 C 0.5884(6) 0.7099(3) 0.1847(4) 0.046(2) Uani 1 1 d . . .
H57A H 0.6071 0.7131 0.2256 0.080 Uiso 1 1 d R . .
C58 C 0.4859(7) 0.7165(3) 0.1665(3) 0.037(2) Uani 1 1 d . . .
C59 C 0.2888(8) 0.7193(5) 0.0502(4) 0.072(3) Uani 1 1 d . . .
H59A H 0.2170 0.7262 0.0605 0.080 Uiso 1 1 d R . .
H59B H 0.3118 0.7525 0.0242 0.080 Uiso 1 1 d R . .
H59C H 0.2955 0.6790 0.0306 0.080 Uiso 1 1 d R . .
N61 N 0.2649(5) 0.7351(3) 0.3504(3) 0.0348(16) Uani 1 1 d . . .
N62 N 0.1907(5) 0.6402(3) 0.3615(3) 0.0439(18) Uani 1 1 d . . .
C61 C 0.1786(6) 0.6909(3) 0.2622(3) 0.040(2) Uani 1 1 d . . .
H61A H 0.2180 0.6601 0.2403 0.080 Uiso 1 1 d R . .
H61B H 0.1058 0.6809 0.2586 0.080 Uiso 1 1 d R . .
C62 C 0.2093(5) 0.6894(4) 0.3261(3) 0.0386(19) Uani 1 1 d . . .
C63 C 0.2369(6) 0.6546(4) 0.4144(4) 0.043(2) Uani 1 1 d . . .
C64 C 0.2464(8) 0.6196(4) 0.4665(4) 0.065(3) Uani 1 1 d . . .
H64A H 0.2137 0.5788 0.4706 0.080 Uiso 1 1 d R . .
C65 C 0.3081(8) 0.6484(5) 0.5117(4) 0.069(3) Uani 1 1 d . . .
H65A H 0.3203 0.6254 0.5476 0.080 Uiso 1 1 d R . .
C66 C 0.3494(6) 0.7067(4) 0.5048(4) 0.057(3) Uani 1 1 d . . .
H66A H 0.3854 0.7255 0.5377 0.080 Uiso 1 1 d R . .
C67 C 0.3398(6) 0.7417(4) 0.4527(3) 0.043(2) Uani 1 1 d . . .
H67A H 0.3710 0.7829 0.4484 0.080 Uiso 1 1 d R . .
C68 C 0.2842(5) 0.7134(3) 0.4073(3) 0.034(2) Uani 1 1 d . . .
C69 C 0.1338(9) 0.5830(4) 0.3451(5) 0.073(3) Uani 1 1 d . . .
H69A H 0.1099 0.5862 0.3050 0.080 Uiso 1 1 d R . .
H69B H 0.1788 0.5467 0.3489 0.080 Uiso 1 1 d R . .
H69C H 0.0749 0.5782 0.3710 0.080 Uiso 1 1 d R . .
Cl1 Cl -0.1320(2) 0.73492(10) 0.32238(10) 0.0575(6) Uani 1 1 d . . .
O11 O -0.2251(5) 0.7102(3) 0.3456(4) 0.105(3) Uani 1 1 d . . .
O12 O -0.0528(6) 0.6939(5) 0.3326(4) 0.128(3) Uani 1 1 d . . .
O13 O -0.1132(8) 0.7941(4) 0.3475(3) 0.125(3) Uani 1 1 d . . .
O14 O -0.1403(7) 0.7441(4) 0.2611(3) 0.104(3) Uani 1 1 d . . .
Cl2 Cl 0.2294(2) 0.53277(13) 0.16354(17) 0.0913(10) Uani 1 1 d . . .
O21 O 0.3036(8) 0.5769(5) 0.1583(6) 0.168(5) Uani 1 1 d . . .
O22 O 0.1342(8) 0.5567(4) 0.1787(5) 0.158(5) Uani 1 1 d D . .
O23 O 0.2594(9) 0.4965(7) 0.2225(6) 0.194(5) Uani 1 1 d . . .
O24 O 0.2279(9) 0.4886(5) 0.1228(5) 0.169(5) Uani 1 1 d . . .
Cl3 Cl 0.03004(17) 0.89218(11) 0.08854(10) 0.0951(11) Uani 1 1 d D A 1
O31 O 0.0196(9) 0.9188(4) 0.03131(18) 0.174(12) Uiso 0.40 1 d PD A 1
O32 O -0.0379(4) 0.8404(2) 0.0968(5) 0.177(10) Uiso 0.50 1 d PD A 1
O33 O 0.1348(3) 0.8732(4) 0.0980(5) 0.28(3) Uiso 0.30 1 d PD A 1
O31' O -0.0547(4) 0.8893(5) 0.0481(3) 0.185(9) Uiso 0.60 1 d PD B 2
O32' O 0.0330(9) 0.8350(2) 0.1217(3) 0.200(11) Uiso 0.50 1 d PD C 2
O33' O 0.1245(3) 0.9027(5) 0.0588(3) 0.182(7) Uiso 0.70 1 d PD D 2
O34 O 0.0064(6) 0.9424(3) 0.1302(3) 0.221(7) Uiso 1 1 d D . .
N1W N 0.4533(12) 0.8863(6) 0.5081(5) 0.135(5) Uani 1 1 d . . .
C1W C 0.4059(9) 0.9086(6) 0.5414(5) 0.079(4) Uani 1 1 d . . .
C2W C 0.3350(9) 0.9329(6) 0.5852(6) 0.103(5) Uani 1 1 d . . .
H2WA H 0.3590 0.9742 0.5968 0.080 Uiso 1 1 d R . .
H2WB H 0.2653 0.9360 0.5699 0.080 Uiso 1 1 d R . .
H2WC H 0.3355 0.9051 0.6188 0.080 Uiso 1 1 d R . .
O1W O -0.0607(17) 0.6714(10) 0.1185(9) 0.140(7) Uiso 0.50 1 d P E 1
O1W' O 0.031(2) 0.6570(10) 0.1068(12) 0.244(14) Uiso 0.50 1 d PD F 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N11 Tb1 N51 82.09(19) . . ?
N11 Tb1 N21 101.67(18) . . ?
N51 Tb1 N21 175.24(18) . . ?
N11 Tb1 N41 176.7(2) . . ?
N51 Tb1 N41 101.01(19) . . ?
N21 Tb1 N41 75.31(19) . . ?
N11 Tb1 N31 101.50(19) . . ?
N51 Tb1 N31 74.74(19) . . ?
N21 Tb1 N31 101.49(19) . . ?
N41 Tb1 N31 80.62(19) . . ?
N11 Tb1 N61 74.78(19) . . ?
N51 Tb1 N61 101.82(19) . . ?
N21 Tb1 N61 82.11(19) . . ?
N41 Tb1 N61 103.2(2) . . ?
N31 Tb1 N61 175.38(18) . . ?
N11 Tb1 N2 117.12(18) . . ?
N51 Tb1 N2 63.76(19) . . ?
N21 Tb1 N2 116.33(19) . . ?
N41 Tb1 N2 63.69(18) . . ?
N31 Tb1 N2 116.21(19) . . ?
N61 Tb1 N2 64.05(19) . . ?
N11 Tb1 N1 63.52(18) . . ?
N51 Tb1 N1 116.21(18) . . ?
N21 Tb1 N1 63.63(18) . . ?
N41 Tb1 N1 115.69(18) . . ?
N31 Tb1 N1 63.19(19) . . ?
N61 Tb1 N1 116.59(19) . . ?
N2 Tb1 N1 179.28(18) . . ?
C31 N1 C11 109.0(5) . . ?
C31 N1 C21 110.2(5) . . ?
C11 N1 C21 110.3(6) . . ?
C31 N1 Tb1 109.4(4) . . ?
C11 N1 Tb1 109.0(4) . . ?
C21 N1 Tb1 108.8(4) . . ?
C41 N2 C61 109.5(5) . . ?
C41 N2 C51 109.9(6) . . ?
C61 N2 C51 109.5(6) . . ?
C41 N2 Tb1 108.9(4) . . ?
C61 N2 Tb1 109.3(4) . . ?
C51 N2 Tb1 109.7(4) . . ?
C12 N11 C18 104.5(6) . . ?
C12 N11 Tb1 117.6(4) . . ?
C18 N11 Tb1 129.0(5) . . ?
C12 N12 C13 107.2(6) . . ?
C12 N12 C19 126.7(6) . . ?
C13 N12 C19 126.0(6) . . ?
N1 C11 C12 109.5(6) . . ?
N1 C11 H11A 109.0 . . ?
C12 C11 H11A 108.7 . . ?
N1 C11 H11B 110.2 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.6 . . ?
N12 C12 N11 114.0(6) . . ?
N12 C12 C11 124.2(6) . . ?
N11 C12 C11 121.7(6) . . ?
N12 C13 C18 106.6(6) . . ?
N12 C13 C14 132.4(7) . . ?
C18 C13 C14 121.0(7) . . ?
C15 C14 C13 117.3(8) . . ?
C15 C14 H14A 121.2 . . ?
C13 C14 H14A 121.6 . . ?
C14 C15 C16 123.2(8) . . ?
C14 C15 H15A 118.3 . . ?
C16 C15 H15A 118.5 . . ?
C17 C16 C15 118.3(8) . . ?
C17 C16 H16A 121.6 . . ?
C15 C16 H16A 120.1 . . ?
C18 C17 C16 118.6(7) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.7 . . ?
C17 C18 C13 121.6(6) . . ?
C17 C18 N11 130.9(7) . . ?
C13 C18 N11 107.5(6) . . ?
N12 C19 H19A 109.4 . . ?
N12 C19 H19B 110.0 . . ?
H19A C19 H19B 109.5 . . ?
N12 C19 H19C 108.9 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 N21 C28 105.2(6) . . ?
C22 N21 Tb1 116.2(5) . . ?
C28 N21 Tb1 130.8(5) . . ?
C22 N22 C23 104.6(6) . . ?
C22 N22 C29 128.0(8) . . ?
C23 N22 C29 127.4(7) . . ?
N1 C21 C22 108.2(6) . . ?
N1 C21 H21A 110.6 . . ?
C22 C21 H21A 110.4 . . ?
N1 C21 H21B 109.4 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.6 . . ?
N21 C22 N22 114.3(7) . . ?
N21 C22 C21 124.7(6) . . ?
N22 C22 C21 120.9(7) . . ?
C24 C23 C28 122.8(9) . . ?
C24 C23 N22 130.8(8) . . ?
C28 C23 N22 106.4(7) . . ?
C25 C24 C23 116.5(9) . . ?
C25 C24 H24A 122.5 . . ?
C23 C24 H24A 120.9 . . ?
C24 C25 C26 120.7(9) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 121.9(9) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 118.8 . . ?
C26 C27 C28 119.2(8) . . ?
C26 C27 H27A 120.8 . . ?
C28 C27 H27A 119.9 . . ?
N21 C28 C27 131.6(8) . . ?
N21 C28 C23 109.4(7) . . ?
C27 C28 C23 118.9(8) . . ?
N22 C29 H29A 109.7 . . ?
N22 C29 H29B 108.6 . . ?
H29A C29 H29B 109.5 . . ?
N22 C29 H29C 110.1 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 N31 C38 106.2(6) . . ?
C32 N31 Tb1 117.2(5) . . ?
C38 N31 Tb1 128.9(5) . . ?
C32 N32 C33 108.4(6) . . ?
C32 N32 C39 127.1(8) . . ?
C33 N32 C39 124.5(8) . . ?
N1 C31 C32 109.1(6) . . ?
N1 C31 H31A 110.2 . . ?
C32 C31 H31A 109.7 . . ?
N1 C31 H31B 109.7 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.4 . . ?
N32 C32 N31 112.1(7) . . ?
N32 C32 C31 125.5(6) . . ?
N31 C32 C31 122.2(7) . . ?
N32 C33 C34 132.7(8) . . ?
N32 C33 C38 107.1(6) . . ?
C34 C33 C38 120.1(8) . . ?
C35 C34 C33 117.0(8) . . ?
C35 C34 H34A 122.1 . . ?
C33 C34 H34A 120.9 . . ?
C34 C35 C36 123.3(8) . . ?
C34 C35 H35A 117.2 . . ?
C36 C35 H35A 119.5 . . ?
C35 C36 C37 120.7(9) . . ?
C35 C36 H36A 119.1 . . ?
C37 C36 H36A 120.1 . . ?
C38 C37 C36 116.3(9) . . ?
C38 C37 H37A 121.1 . . ?
C36 C37 H37A 122.6 . . ?
C37 C38 N31 131.4(7) . . ?
C37 C38 C33 122.6(7) . . ?
N31 C38 C33 106.1(6) . . ?
N32 C39 H39A 109.6 . . ?
N32 C39 H39B 108.0 . . ?
H39A C39 H39B 109.5 . . ?
N32 C39 H39C 110.8 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 N41 C48 105.1(6) . . ?
C42 N41 Tb1 114.8(4) . . ?
C48 N41 Tb1 130.2(5) . . ?
C42 N42 C43 107.5(6) . . ?
C42 N42 C49 128.2(7) . . ?
C43 N42 C49 124.3(6) . . ?
C42 C41 N2 109.2(6) . . ?
C42 C41 H41A 109.7 . . ?
N2 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
N2 C41 H41B 109.4 . . ?
H41A C41 H41B 108.5 . . ?
N41 C42 N42 112.1(6) . . ?
N41 C42 C41 123.2(6) . . ?
N42 C42 C41 124.7(6) . . ?
N42 C43 C48 106.7(6) . . ?
N42 C43 C44 131.3(8) . . ?
C48 C43 C44 122.0(8) . . ?
C43 C44 C45 116.2(8) . . ?
C43 C44 H44A 122.1 . . ?
C45 C44 H44A 121.7 . . ?
C46 C45 C44 121.6(7) . . ?
C46 C45 H45A 118.7 . . ?
C44 C45 H45A 119.6 . . ?
C47 C46 C45 122.5(8) . . ?
C47 C46 H46A 119.1 . . ?
C45 C46 H46A 118.4 . . ?
C46 C47 C48 116.0(8) . . ?
C46 C47 H47A 122.1 . . ?
C48 C47 H47A 121.9 . . ?
C43 C48 N41 108.7(7) . . ?
C43 C48 C47 121.6(7) . . ?
N41 C48 C47 129.7(7) . . ?
N42 C49 H49A 109.2 . . ?
N42 C49 H49B 109.7 . . ?
H49A C49 H49B 109.5 . . ?
N42 C49 H49C 109.6 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 N51 C58 105.1(6) . . ?
C52 N51 Tb1 117.5(5) . . ?
C58 N51 Tb1 128.5(4) . . ?
C52 N52 C53 105.4(6) . . ?
C52 N52 C59 126.0(7) . . ?
C53 N52 C59 128.4(7) . . ?
C52 C51 N2 107.9(6) . . ?
C52 C51 H51A 110.1 . . ?
N2 C51 H51A 110.4 . . ?
C52 C51 H51B 110.0 . . ?
N2 C51 H51B 109.6 . . ?
H51A C51 H51B 108.7 . . ?
N51 C52 N52 114.5(7) . . ?
N51 C52 C51 122.7(7) . . ?
N52 C52 C51 122.8(7) . . ?
N52 C53 C54 130.4(7) . . ?
N52 C53 C58 107.9(7) . . ?
C54 C53 C58 121.7(8) . . ?
C55 C54 C53 117.2(7) . . ?
C55 C54 H54A 121.5 . . ?
C53 C54 H54A 121.3 . . ?
C54 C55 C56 121.2(8) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.0 . . ?
C57 C56 C55 122.0(9) . . ?
C57 C56 H56A 119.1 . . ?
C55 C56 H56A 118.8 . . ?
C58 C57 C56 116.9(8) . . ?
C58 C57 H57A 121.1 . . ?
C56 C57 H57A 122.0 . . ?
C57 C58 C53 121.0(8) . . ?
C57 C58 N51 132.0(7) . . ?
C53 C58 N51 106.9(7) . . ?
N52 C59 H59A 109.8 . . ?
N52 C59 H59B 109.2 . . ?
H59A C59 H59B 109.5 . . ?
N52 C59 H59C 109.4 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 N61 C68 104.1(6) . . ?
C62 N61 Tb1 117.3(5) . . ?
C68 N61 Tb1 130.6(5) . . ?
C62 N62 C63 106.1(6) . . ?
C62 N62 C69 125.5(7) . . ?
C63 N62 C69 128.4(7) . . ?
N2 C61 C62 109.7(6) . . ?
N2 C61 H61A 109.4 . . ?
C62 C61 H61A 110.2 . . ?
N2 C61 H61B 109.5 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.6 . . ?
N61 C62 N62 114.4(7) . . ?
N61 C62 C61 122.0(7) . . ?
N62 C62 C61 123.4(7) . . ?
N62 C63 C68 106.5(7) . . ?
N62 C63 C64 131.3(8) . . ?
C68 C63 C64 122.0(8) . . ?
C63 C64 C65 115.3(9) . . ?
C63 C64 H64A 120.9 . . ?
C65 C64 H64A 123.7 . . ?
C66 C65 C64 121.7(9) . . ?
C66 C65 H65A 119.6 . . ?
C64 C65 H65A 118.8 . . ?
C65 C66 C67 122.9(8) . . ?
C65 C66 H66A 118.5 . . ?
C67 C66 H66A 118.6 . . ?
C68 C67 C66 116.4(8) . . ?
C68 C67 H67A 121.7 . . ?
C66 C67 H67A 121.8 . . ?
C67 C68 C63 121.5(7) . . ?
C67 C68 N61 129.7(7) . . ?
C63 C68 N61 108.8(6) . . ?
N62 C69 H69A 110.0 . . ?
N62 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N62 C69 H69C 108.9 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O12 Cl1 O13 111.8(6) . . ?
O12 Cl1 O11 109.7(5) . . ?
O13 Cl1 O11 109.0(5) . . ?
O12 Cl1 O14 108.2(6) . . ?
O13 Cl1 O14 107.1(5) . . ?
O11 Cl1 O14 110.9(6) . . ?
O24 Cl2 O21 116.2(8) . . ?
O24 Cl2 O22 115.3(7) . . ?
O21 Cl2 O22 113.7(6) . . ?
O24 Cl2 O23 104.7(7) . . ?
O21 Cl2 O23 103.7(8) . . ?
O22 Cl2 O23 100.6(7) . . ?
O32 Cl3 O33 110.3(4) . . ?
O32 Cl3 O31 111.6(5) . . ?
O33 Cl3 O31 109.8(5) . . ?
O32 Cl3 O34 110.5(5) . . ?
O33 Cl3 O34 107.8(5) . . ?
O31 Cl3 O34 106.7(4) . . ?
N1W C1W C2W 173.9(15) . . ?
C1W C2W H2WA 108.0 . . ?
C1W C2W H2WB 111.4 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.0 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 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
Tb1 N11 2.442(6) . ?
Tb1 N51 2.443(6) . ?
Tb1 N21 2.464(5) . ?
Tb1 N41 2.469(6) . ?
Tb1 N31 2.484(6) . ?
Tb1 N61 2.485(6) . ?
Tb1 N2 2.652(6) . ?
Tb1 N1 2.697(6) . ?
N1 C31 1.467(9) . ?
N1 C11 1.471(9) . ?
N1 C21 1.477(9) . ?
N2 C41 1.480(9) . ?
N2 C61 1.491(9) . ?
N2 C51 1.505(9) . ?
N11 C12 1.328(9) . ?
N11 C18 1.422(8) . ?
N12 C12 1.323(9) . ?
N12 C13 1.382(9) . ?
N12 C19 1.452(9) . ?
C11 C12 1.506(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9601 . ?
C13 C18 1.400(11) . ?
C13 C14 1.409(10) . ?
C14 C15 1.327(12) . ?
C14 H14A 0.9600 . ?
C15 C16 1.445(13) . ?
C15 H15A 0.9600 . ?
C16 C17 1.397(11) . ?
C16 H16A 0.9599 . ?
C17 C18 1.363(10) . ?
C17 H17A 0.9599 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9599 . ?
N21 C22 1.315(9) . ?
N21 C28 1.383(10) . ?
N22 C22 1.363(9) . ?
N22 C23 1.407(12) . ?
N22 C29 1.444(11) . ?
C21 C22 1.487(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9599 . ?
C23 C24 1.386(13) . ?
C23 C28 1.393(11) . ?
C24 C25 1.371(15) . ?
C24 H24A 0.9601 . ?
C25 C26 1.416(13) . ?
C25 H25A 0.9599 . ?
C26 C27 1.325(12) . ?
C26 H26A 0.9600 . ?
C27 C28 1.392(12) . ?
C27 H27A 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9599 . ?
C29 H29C 0.9600 . ?
N31 C32 1.336(9) . ?
N31 C38 1.408(10) . ?
N32 C32 1.331(9) . ?
N32 C33 1.353(10) . ?
N32 C39 1.456(10) . ?
C31 C32 1.501(10) . ?
C31 H31A 0.9599 . ?
C31 H31B 0.9600 . ?
C33 C34 1.385(11) . ?
C33 C38 1.424(11) . ?
C34 C35 1.362(13) . ?
C34 H34A 0.9600 . ?
C35 C36 1.385(14) . ?
C35 H35A 0.9599 . ?
C36 C37 1.407(12) . ?
C36 H36A 0.9600 . ?
C37 C38 1.360(11) . ?
C37 H37A 0.9600 . ?
C39 H39A 0.9599 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9601 . ?
N41 C42 1.333(9) . ?
N41 C48 1.403(8) . ?
N42 C42 1.340(9) . ?
N42 C43 1.373(10) . ?
N42 C49 1.485(9) . ?
C41 C42 1.470(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C43 C48 1.375(11) . ?
C43 C44 1.382(10) . ?
C44 C45 1.397(12) . ?
C44 H44A 0.9600 . ?
C45 C46 1.383(13) . ?
C45 H45A 0.9600 . ?
C46 C47 1.364(11) . ?
C46 H46A 0.9600 . ?
C47 C48 1.415(11) . ?
C47 H47A 0.9600 . ?
C49 H49A 0.9601 . ?
C49 H49B 0.9599 . ?
C49 H49C 0.9601 . ?
N51 C52 1.311(9) . ?
N51 C58 1.422(10) . ?
N52 C52 1.345(9) . ?
N52 C53 1.382(11) . ?
N52 C59 1.435(10) . ?
C51 C52 1.499(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C53 C54 1.388(11) . ?
C53 C58 1.394(10) . ?
C54 C55 1.373(13) . ?
C54 H54A 0.9601 . ?
C55 C56 1.388(12) . ?
C55 H55A 0.9599 . ?
C56 C57 1.386(11) . ?
C56 H56A 0.9600 . ?
C57 C58 1.383(11) . ?
C57 H57A 0.9601 . ?
C59 H59A 0.9599 . ?
C59 H59B 0.9599 . ?
C59 H59C 0.9600 . ?
N61 C62 1.317(9) . ?
N61 C68 1.389(9) . ?
N62 C62 1.331(9) . ?
N62 C63 1.369(10) . ?
N62 C69 1.456(10) . ?
C61 C62 1.498(10) . ?
C61 H61A 0.9599 . ?
C61 H61B 0.9600 . ?
C63 C68 1.388(10) . ?
C63 C64 1.397(12) . ?
C64 C65 1.426(13) . ?
C64 H64A 0.9599 . ?
C65 C66 1.345(13) . ?
C65 H65A 0.9601 . ?
C66 C67 1.396(11) . ?
C66 H66A 0.9600 . ?
C67 C68 1.385(10) . ?
C67 H67A 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9601 . ?
C69 H69C 0.9600 . ?
Cl1 O12 1.353(8) . ?
Cl1 O13 1.390(8) . ?
Cl1 O11 1.403(7) . ?
Cl1 O14 1.405(7) . ?
Cl2 O24 1.310(10) . ?
Cl2 O21 1.335(10) . ?
Cl2 O22 1.363(10) . ?
Cl2 O23 1.584(14) . ?
Cl3 O32 1.407(4) . ?
Cl3 O33 1.417(4) . ?
Cl3 O31 1.417(4) . ?
Cl3 O34 1.450(5) . ?
N1W C1W 1.075(16) . ?
C1W C2W 1.438(16) . ?
C2W H2WA 0.9601 . ?
C2W H2WB 0.9600 . ?
C2W H2WC 0.9600 . ?
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
N11 Tb1 N1 C31 83.4(4) . . . . ?
N51 Tb1 N1 C31 18.0(5) . . . . ?
N21 Tb1 N1 C31 -156.7(5) . . . . ?
N41 Tb1 N1 C31 -100.2(4) . . . . ?
N31 Tb1 N1 C31 -36.7(4) . . . . ?
N61 Tb1 N1 C31 138.1(4) . . . . ?
N2 Tb1 N1 C31 -70(15) . . . . ?
N11 Tb1 N1 C11 -35.8(4) . . . . ?
N51 Tb1 N1 C11 -101.1(4) . . . . ?
N21 Tb1 N1 C11 84.2(4) . . . . ?
N41 Tb1 N1 C11 140.6(4) . . . . ?
N31 Tb1 N1 C11 -155.8(5) . . . . ?
N61 Tb1 N1 C11 19.0(5) . . . . ?
N2 Tb1 N1 C11 171(33) . . . . ?
N11 Tb1 N1 C21 -156.1(5) . . . . ?
N51 Tb1 N1 C21 138.5(4) . . . . ?
N21 Tb1 N1 C21 -36.2(4) . . . . ?
N41 Tb1 N1 C21 20.3(5) . . . . ?
N31 Tb1 N1 C21 83.8(5) . . . . ?
N61 Tb1 N1 C21 -101.4(5) . . . . ?
N2 Tb1 N1 C21 51(15) . . . . ?
N11 Tb1 N2 C41 139.1(4) . . . . ?
N51 Tb1 N2 C41 -156.1(5) . . . . ?
N21 Tb1 N2 C41 18.6(5) . . . . ?
N41 Tb1 N2 C41 -37.3(4) . . . . ?
N31 Tb1 N2 C41 -100.8(4) . . . . ?
N61 Tb1 N2 C41 84.3(4) . . . . ?
N1 Tb1 N2 C41 -68(15) . . . . ?
N11 Tb1 N2 C61 19.5(5) . . . . ?
N51 Tb1 N2 C61 84.3(4) . . . . ?
N21 Tb1 N2 C61 -101.0(4) . . . . ?
N41 Tb1 N2 C61 -156.9(5) . . . . ?
N31 Tb1 N2 C61 139.6(4) . . . . ?
N61 Tb1 N2 C61 -35.3(4) . . . . ?
N1 Tb1 N2 C61 172(25) . . . . ?
N11 Tb1 N2 C51 -100.6(5) . . . . ?
N51 Tb1 N2 C51 -35.7(4) . . . . ?
N21 Tb1 N2 C51 139.0(4) . . . . ?
N41 Tb1 N2 C51 83.0(5) . . . . ?
N31 Tb1 N2 C51 19.5(5) . . . . ?
N61 Tb1 N2 C51 -155.3(5) . . . . ?
N1 Tb1 N2 C51 52(16) . . . . ?
N51 Tb1 N11 C12 158.0(5) . . . . ?
N21 Tb1 N11 C12 -19.0(5) . . . . ?
N41 Tb1 N11 C12 -44(3) . . . . ?
N31 Tb1 N11 C12 85.4(5) . . . . ?
N61 Tb1 N11 C12 -97.4(5) . . . . ?
N2 Tb1 N11 C12 -146.9(5) . . . . ?
N1 Tb1 N11 C12 33.4(5) . . . . ?
N51 Tb1 N11 C18 -59.9(6) . . . . ?
N21 Tb1 N11 C18 123.1(6) . . . . ?
N41 Tb1 N11 C18 98(3) . . . . ?
N31 Tb1 N11 C18 -132.5(6) . . . . ?
N61 Tb1 N11 C18 44.7(6) . . . . ?
N2 Tb1 N11 C18 -4.9(6) . . . . ?
N1 Tb1 N11 C18 175.5(6) . . . . ?
C31 N1 C11 C12 -84.2(7) . . . . ?
C21 N1 C11 C12 154.6(6) . . . . ?
Tb1 N1 C11 C12 35.2(6) . . . . ?
C13 N12 C12 N11 1.2(8) . . . . ?
C19 N12 C12 N11 -176.8(7) . . . . ?
C13 N12 C12 C11 178.1(7) . . . . ?
C19 N12 C12 C11 0.1(11) . . . . ?
C18 N11 C12 N12 -1.9(8) . . . . ?
Tb1 N11 C12 N12 148.5(5) . . . . ?
C18 N11 C12 C11 -178.9(6) . . . . ?
Tb1 N11 C12 C11 -28.4(8) . . . . ?
N1 C11 C12 N12 175.0(6) . . . . ?
N1 C11 C12 N11 -8.3(9) . . . . ?
C12 N12 C13 C18 0.1(8) . . . . ?
C19 N12 C13 C18 178.1(7) . . . . ?
C12 N12 C13 C14 -178.2(9) . . . . ?
C19 N12 C13 C14 -0.2(13) . . . . ?
N12 C13 C14 C15 179.3(8) . . . . ?
C18 C13 C14 C15 1.1(12) . . . . ?
C13 C14 C15 C16 -1.7(14) . . . . ?
C14 C15 C16 C17 2.1(13) . . . . ?
C15 C16 C17 C18 -1.9(12) . . . . ?
C16 C17 C18 C13 1.5(11) . . . . ?
C16 C17 C18 N11 -176.5(8) . . . . ?
N12 C13 C18 C17 -179.7(7) . . . . ?
C14 C13 C18 C17 -1.1(12) . . . . ?
N12 C13 C18 N11 -1.3(8) . . . . ?
C14 C13 C18 N11 177.3(7) . . . . ?
C12 N11 C18 C17 -179.9(8) . . . . ?
Tb1 N11 C18 C17 34.4(11) . . . . ?
C12 N11 C18 C13 1.9(8) . . . . ?
Tb1 N11 C18 C13 -143.9(5) . . . . ?
N11 Tb1 N21 C22 83.7(5) . . . . ?
N51 Tb1 N21 C22 -58(3) . . . . ?
N41 Tb1 N21 C22 -97.8(5) . . . . ?
N31 Tb1 N21 C22 -20.8(5) . . . . ?
N61 Tb1 N21 C22 156.3(5) . . . . ?
N2 Tb1 N21 C22 -147.9(5) . . . . ?
N1 Tb1 N21 C22 31.3(5) . . . . ?
N11 Tb1 N21 C28 -132.1(6) . . . . ?
N51 Tb1 N21 C28 86(2) . . . . ?
N41 Tb1 N21 C28 46.4(6) . . . . ?
N31 Tb1 N21 C28 123.4(6) . . . . ?
N61 Tb1 N21 C28 -59.5(6) . . . . ?
N2 Tb1 N21 C28 -3.7(6) . . . . ?
N1 Tb1 N21 C28 175.5(6) . . . . ?
C31 N1 C21 C22 157.0(6) . . . . ?
C11 N1 C21 C22 -82.5(7) . . . . ?
Tb1 N1 C21 C22 37.0(7) . . . . ?
C28 N21 C22 N22 -0.2(9) . . . . ?
Tb1 N21 C22 N22 152.5(5) . . . . ?
C28 N21 C22 C21 -177.4(7) . . . . ?
Tb1 N21 C22 C21 -24.8(9) . . . . ?
C23 N22 C22 N21 -1.5(9) . . . . ?
C29 N22 C22 N21 -179.8(8) . . . . ?
C23 N22 C22 C21 175.9(7) . . . . ?
C29 N22 C22 C21 -2.4(13) . . . . ?
N1 C21 C22 N21 -11.7(10) . . . . ?
N1 C21 C22 N22 171.2(7) . . . . ?
C22 N22 C23 C24 -178.1(9) . . . . ?
C29 N22 C23 C24 0.2(15) . . . . ?
C22 N22 C23 C28 2.4(8) . . . . ?
C29 N22 C23 C28 -179.2(8) . . . . ?
C28 C23 C24 C25 -1.3(14) . . . . ?
N22 C23 C24 C25 179.3(9) . . . . ?
C23 C24 C25 C26 0.6(14) . . . . ?
C24 C25 C26 C27 0.3(14) . . . . ?
C25 C26 C27 C28 -0.5(13) . . . . ?
C22 N21 C28 C27 177.8(8) . . . . ?
Tb1 N21 C28 C27 30.8(12) . . . . ?
C22 N21 C28 C23 1.8(8) . . . . ?
Tb1 N21 C28 C23 -145.2(5) . . . . ?
C26 C27 C28 N21 -176.0(8) . . . . ?
C26 C27 C28 C23 -0.2(12) . . . . ?
C24 C23 C28 N21 177.8(8) . . . . ?
N22 C23 C28 N21 -2.7(8) . . . . ?
C24 C23 C28 C27 1.2(12) . . . . ?
N22 C23 C28 C27 -179.3(7) . . . . ?
N11 Tb1 N31 C32 -20.8(5) . . . . ?
N51 Tb1 N31 C32 -99.2(5) . . . . ?
N21 Tb1 N31 C32 83.8(5) . . . . ?
N41 Tb1 N31 C32 156.6(5) . . . . ?
N61 Tb1 N31 C32 -57(3) . . . . ?
N2 Tb1 N31 C32 -149.0(5) . . . . ?
N1 Tb1 N31 C32 31.4(5) . . . . ?
N11 Tb1 N31 C38 124.1(5) . . . . ?
N51 Tb1 N31 C38 45.7(5) . . . . ?
N21 Tb1 N31 C38 -131.3(5) . . . . ?
N41 Tb1 N31 C38 -58.5(6) . . . . ?
N61 Tb1 N31 C38 88(3) . . . . ?
N2 Tb1 N31 C38 -4.1(6) . . . . ?
N1 Tb1 N31 C38 176.3(6) . . . . ?
C11 N1 C31 C32 157.5(6) . . . . ?
C21 N1 C31 C32 -81.3(7) . . . . ?
Tb1 N1 C31 C32 38.4(6) . . . . ?
C33 N32 C32 N31 -0.4(8) . . . . ?
C39 N32 C32 N31 178.0(8) . . . . ?
C33 N32 C32 C31 174.8(7) . . . . ?
C39 N32 C32 C31 -6.8(13) . . . . ?
C38 N31 C32 N32 -0.8(8) . . . . ?
Tb1 N31 C32 N32 151.4(5) . . . . ?
C38 N31 C32 C31 -176.2(6) . . . . ?
Tb1 N31 C32 C31 -24.0(9) . . . . ?
N1 C31 C32 N32 172.4(7) . . . . ?
N1 C31 C32 N31 -12.8(9) . . . . ?
C32 N32 C33 C34 -178.1(8) . . . . ?
C39 N32 C33 C34 3.5(14) . . . . ?
C32 N32 C33 C38 1.4(8) . . . . ?
C39 N32 C33 C38 -177.0(8) . . . . ?
N32 C33 C34 C35 -179.7(8) . . . . ?
C38 C33 C34 C35 0.8(11) . . . . ?
C33 C34 C35 C36 0.1(13) . . . . ?
C34 C35 C36 C37 -0.6(14) . . . . ?
C35 C36 C37 C38 0.2(13) . . . . ?
C36 C37 C38 N31 -178.0(7) . . . . ?
C36 C37 C38 C33 0.8(11) . . . . ?
C32 N31 C38 C37 -179.5(8) . . . . ?
Tb1 N31 C38 C37 32.7(11) . . . . ?
C32 N31 C38 C33 1.6(8) . . . . ?
Tb1 N31 C38 C33 -146.2(5) . . . . ?
N32 C33 C38 C37 179.1(7) . . . . ?
C34 C33 C38 C37 -1.3(11) . . . . ?
N32 C33 C38 N31 -1.9(8) . . . . ?
C34 C33 C38 N31 177.7(7) . . . . ?
N11 Tb1 N41 C42 -71(3) . . . . ?
N51 Tb1 N41 C42 87.3(5) . . . . ?
N21 Tb1 N41 C42 -95.8(5) . . . . ?
N31 Tb1 N41 C42 159.6(5) . . . . ?
N61 Tb1 N41 C42 -17.7(5) . . . . ?
N2 Tb1 N41 C42 34.1(5) . . . . ?
N1 Tb1 N41 C42 -146.3(5) . . . . ?
N11 Tb1 N41 C48 69(3) . . . . ?
N51 Tb1 N41 C48 -132.7(6) . . . . ?
N21 Tb1 N41 C48 44.2(6) . . . . ?
N31 Tb1 N41 C48 -60.4(6) . . . . ?
N61 Tb1 N41 C48 122.2(6) . . . . ?
N2 Tb1 N41 C48 174.0(7) . . . . ?
N1 Tb1 N41 C48 -6.4(7) . . . . ?
C61 N2 C41 C42 156.5(6) . . . . ?
C51 N2 C41 C42 -83.2(7) . . . . ?
Tb1 N2 C41 C42 37.0(6) . . . . ?
C48 N41 C42 N42 -1.1(8) . . . . ?
Tb1 N41 C42 N42 148.3(5) . . . . ?
C48 N41 C42 C41 -178.3(7) . . . . ?
Tb1 N41 C42 C41 -28.9(9) . . . . ?
C43 N42 C42 N41 0.9(8) . . . . ?
C49 N42 C42 N41 179.8(7) . . . . ?
C43 N42 C42 C41 178.0(7) . . . . ?
C49 N42 C42 C41 -3.0(12) . . . . ?
N2 C41 C42 N41 -8.3(10) . . . . ?
N2 C41 C42 N42 174.9(6) . . . . ?
C42 N42 C43 C48 -0.2(8) . . . . ?
C49 N42 C43 C48 -179.2(7) . . . . ?
C42 N42 C43 C44 178.9(9) . . . . ?
C49 N42 C43 C44 -0.1(14) . . . . ?
N42 C43 C44 C45 -177.4(8) . . . . ?
C48 C43 C44 C45 1.7(12) . . . . ?
C43 C44 C45 C46 -2.0(14) . . . . ?
C44 C45 C46 C47 2.4(16) . . . . ?
C45 C46 C47 C48 -2.3(14) . . . . ?
N42 C43 C48 N41 -0.5(9) . . . . ?
C44 C43 C48 N41 -179.7(7) . . . . ?
N42 C43 C48 C47 177.5(7) . . . . ?
C44 C43 C48 C47 -1.7(12) . . . . ?
C42 N41 C48 C43 0.9(8) . . . . ?
Tb1 N41 C48 C43 -141.8(6) . . . . ?
C42 N41 C48 C47 -176.8(8) . . . . ?
Tb1 N41 C48 C47 40.4(11) . . . . ?
C46 C47 C48 C43 1.9(12) . . . . ?
C46 C47 C48 N41 179.4(8) . . . . ?
N11 Tb1 N51 C52 158.8(5) . . . . ?
N21 Tb1 N51 C52 -59(3) . . . . ?
N41 Tb1 N51 C52 -19.9(5) . . . . ?
N31 Tb1 N51 C52 -96.9(5) . . . . ?
N61 Tb1 N51 C52 86.3(5) . . . . ?
N2 Tb1 N51 C52 33.3(5) . . . . ?
N1 Tb1 N51 C52 -145.9(5) . . . . ?
N11 Tb1 N51 C58 -59.1(5) . . . . ?
N21 Tb1 N51 C58 83(2) . . . . ?
N41 Tb1 N51 C58 122.1(5) . . . . ?
N31 Tb1 N51 C58 45.2(5) . . . . ?
N61 Tb1 N51 C58 -131.7(5) . . . . ?
N2 Tb1 N51 C58 175.3(6) . . . . ?
N1 Tb1 N51 C58 -3.9(6) . . . . ?
C41 N2 C51 C52 155.2(6) . . . . ?
C61 N2 C51 C52 -84.4(7) . . . . ?
Tb1 N2 C51 C52 35.4(7) . . . . ?
C58 N51 C52 N52 1.4(8) . . . . ?
Tb1 N51 C52 N52 151.5(5) . . . . ?
C58 N51 C52 C51 -177.6(7) . . . . ?
Tb1 N51 C52 C51 -27.5(9) . . . . ?
C53 N52 C52 N51 -3.3(8) . . . . ?
C59 N52 C52 N51 -178.2(7) . . . . ?
C53 N52 C52 C51 175.7(7) . . . . ?
C59 N52 C52 C51 0.9(11) . . . . ?
N2 C51 C52 N51 -8.5(10) . . . . ?
N2 C51 C52 N52 172.5(6) . . . . ?
C52 N52 C53 C54 -173.6(8) . . . . ?
C59 N52 C53 C54 1.1(13) . . . . ?
C52 N52 C53 C58 3.8(8) . . . . ?
C59 N52 C53 C58 178.5(7) . . . . ?
N52 C53 C54 C55 179.2(8) . . . . ?
C58 C53 C54 C55 2.1(11) . . . . ?
C53 C54 C55 C56 -1.0(13) . . . . ?
C54 C55 C56 C57 0.3(14) . . . . ?
C55 C56 C57 C58 -0.6(12) . . . . ?
C56 C57 C58 C53 1.7(11) . . . . ?
C56 C57 C58 N51 -174.6(8) . . . . ?
N52 C53 C58 C57 179.8(7) . . . . ?
C54 C53 C58 C57 -2.5(11) . . . . ?
N52 C53 C58 N51 -3.1(8) . . . . ?
C54 C53 C58 N51 174.6(7) . . . . ?
C52 N51 C58 C57 177.8(8) . . . . ?
Tb1 N51 C58 C57 32.2(11) . . . . ?
C52 N51 C58 C53 1.1(8) . . . . ?
Tb1 N51 C58 C53 -144.5(5) . . . . ?
N11 Tb1 N61 C62 -100.5(5) . . . . ?
N51 Tb1 N61 C62 -22.2(5) . . . . ?
N21 Tb1 N61 C62 155.1(5) . . . . ?
N41 Tb1 N61 C62 82.3(5) . . . . ?
N31 Tb1 N61 C62 -64(3) . . . . ?
N2 Tb1 N61 C62 30.7(5) . . . . ?
N1 Tb1 N61 C62 -149.7(5) . . . . ?
N11 Tb1 N61 C68 43.1(6) . . . . ?
N51 Tb1 N61 C68 121.4(6) . . . . ?
N21 Tb1 N61 C68 -61.3(6) . . . . ?
N41 Tb1 N61 C68 -134.1(6) . . . . ?
N31 Tb1 N61 C68 80(3) . . . . ?
N2 Tb1 N61 C68 174.3(6) . . . . ?
N1 Tb1 N61 C68 -6.1(6) . . . . ?
C41 N2 C61 C62 -81.5(7) . . . . ?
C51 N2 C61 C62 157.8(6) . . . . ?
Tb1 N2 C61 C62 37.7(6) . . . . ?
C68 N61 C62 N62 -0.1(8) . . . . ?
Tb1 N61 C62 N62 152.2(5) . . . . ?
C68 N61 C62 C61 -174.8(6) . . . . ?
Tb1 N61 C62 C61 -22.5(9) . . . . ?
C63 N62 C62 N61 0.7(9) . . . . ?
C69 N62 C62 N61 -178.3(7) . . . . ?
C63 N62 C62 C61 175.4(7) . . . . ?
C69 N62 C62 C61 -3.6(12) . . . . ?
N2 C61 C62 N61 -12.9(9) . . . . ?
N2 C61 C62 N62 172.8(6) . . . . ?
C62 N62 C63 C68 -1.1(8) . . . . ?
C69 N62 C63 C68 177.9(8) . . . . ?
C62 N62 C63 C64 -176.9(9) . . . . ?
C69 N62 C63 C64 2.1(14) . . . . ?
N62 C63 C64 C65 175.1(8) . . . . ?
C68 C63 C64 C65 -0.1(12) . . . . ?
C63 C64 C65 C66 3.0(14) . . . . ?
C64 C65 C66 C67 -3.2(14) . . . . ?
C65 C66 C67 C68 0.2(12) . . . . ?
C66 C67 C68 C63 2.7(11) . . . . ?
C66 C67 C68 N61 -177.4(7) . . . . ?
N62 C63 C68 C67 -179.0(7) . . . . ?
C64 C63 C68 C67 -2.8(12) . . . . ?
N62 C63 C68 N61 1.0(8) . . . . ?
C64 C63 C68 N61 177.3(7) . . . . ?
C62 N61 C68 C67 179.5(7) . . . . ?
Tb1 N61 C68 C67 32.4(11) . . . . ?
C62 N61 C68 C63 -0.6(8) . . . . ?
Tb1 N61 C68 C63 -147.6(5) . . . . ?
