#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008935.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_7008935
loop_
_publ_author_name
'Drew, Michael G. B.'
'Iveson, Peter B.'
'Hudson, Michael J.'
'Liljenzin, Jan Olov'
'Spjuth, Lena'
'Cordier, Pierre-Yves'
'Enarsson, Åsa'
'Hill, Clément'
'Madic, Charles'
_publ_section_title
;
 Separation of americium(III) from europium(III) with tridentate
 heterocyclic nitrogen ligands and crystallographic studies of
 complexes formed by 2,2'∶6',2″-terpyridine with the
 lanthanides
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              821
_journal_paper_doi               10.1039/a907077j
_journal_year                    2000
_chemical_formula_sum            'C49 H39 N17 O18 Tb2'
_chemical_formula_weight         1471.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.012(10)
_cell_angle_beta                 95.798(10)
_cell_angle_gamma                95.867(10)
_cell_formula_units_Z            2
_cell_length_a                   11.087(12)
_cell_length_b                   16.01(2)
_cell_length_c                   16.226(17)
_cell_measurement_reflns_used    n/a
_cell_measurement_temperature    298(2)
_cell_volume                     2729(5)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8460
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   'DIFABS, (Walker and Stuart, 1983) '
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         8460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+10.1260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                6876
_reflns_number_total             8460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907077j.txt
_cod_data_source_block           2-Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+10.1260P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+10.1260P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2728(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.06998(3) 0.356778(19) 0.226276(17) 0.03387(12) Uani 1 d . . .
O11 O 0.1295(5) 0.5095(3) 0.3200(3) 0.0461(11) Uani 1 d . . .
N13 N 0.0678(6) 0.5469(4) 0.2733(4) 0.0460(14) Uani 1 d . . .
O12 O 0.0044(5) 0.4975(3) 0.2047(3) 0.0483(12) Uani 1 d . . .
O14 O 0.0712(7) 0.6272(4) 0.2949(4) 0.0712(17) Uani 1 d . . .
O21 O 0.0755(5) 0.2055(3) 0.2471(3) 0.0532(13) Uani 1 d . . .
O22 O 0.1308(5) 0.2247(3) 0.1297(3) 0.0542(13) Uani 1 d . . .
N23 N 0.1184(7) 0.1744(4) 0.1781(4) 0.0576(17) Uani 1 d . . .
O24 O 0.1502(10) 0.1022(4) 0.1577(4) 0.107(3) Uani 1 d . . .
N11 N 0.2178(6) 0.4351(4) 0.1508(4) 0.0479(14) Uani 1 d . . .
C12 C 0.3182(7) 0.4867(5) 0.1972(5) 0.0556(19) Uani 1 d . . .
H12 H 0.3369 0.4867 0.2544 0.067 Uiso 1 calc R . .
C13 C 0.3969(10) 0.5404(7) 0.1656(8) 0.082(3) Uani 1 d . . .
H13 H 0.4671 0.5742 0.1994 0.099 Uiso 1 calc R . .
C14 C 0.3650(13) 0.5406(10) 0.0825(10) 0.119(5) Uani 1 d . . .
H14 H 0.4143 0.5758 0.0587 0.143 Uiso 1 calc R . .
C15 C 0.2617(11) 0.4899(9) 0.0331(8) 0.098(4) Uani 1 d . . .
H15 H 0.2418 0.4897 -0.0240 0.118 Uiso 1 calc R . .
C16 C 0.1869(7) 0.4386(5) 0.0698(5) 0.0522(18) Uani 1 d . . .
N21 N 0.0033(6) 0.3407(4) 0.0646(3) 0.0426(13) Uani 1 d . . .
C26 C 0.0717(7) 0.3838(5) 0.0207(4) 0.0488(18) Uani 1 d . . .
C24 C -0.0753(11) 0.3303(7) -0.1053(5) 0.078(3) Uani 1 d . . .
H24 H -0.1016 0.3266 -0.1626 0.094 Uiso 1 calc R . .
C25 C 0.0342(10) 0.3789(6) -0.0645(5) 0.069(2) Uani 1 d . . .
H25 H 0.0828 0.4083 -0.0940 0.083 Uiso 1 calc R . .
C22 C -0.1020(7) 0.2909(5) 0.0239(4) 0.0469(17) Uani 1 d . . .
C23 C -0.1463(8) 0.2869(6) -0.0610(5) 0.061(2) Uani 1 d . . .
H23 H -0.2222 0.2555 -0.0871 0.073 Uiso 1 calc R . .
N31 N -0.1279(6) 0.2561(4) 0.1563(3) 0.0454(14) Uani 1 d . . .
C32 C -0.1842(7) 0.2096(5) 0.2018(5) 0.0511(18) Uani 1 d . . .
H32 H -0.1556 0.2215 0.2603 0.061 Uiso 1 calc R . .
C33 C -0.2828(8) 0.1447(5) 0.1663(5) 0.0573(19) Uani 1 d . . .
H33 H -0.3217 0.1149 0.2001 0.069 Uiso 1 calc R . .
C34 C -0.3206(8) 0.1263(6) 0.0801(6) 0.067(2) Uani 1 d . . .
H34 H -0.3841 0.0812 0.0535 0.081 Uiso 1 calc R . .
C35 C -0.2658(8) 0.1736(6) 0.0318(5) 0.060(2) Uani 1 d . . .
H35 H -0.2935 0.1624 -0.0267 0.072 Uiso 1 calc R . .
C36 C -0.1685(7) 0.2381(4) 0.0719(4) 0.0428(16) Uani 1 d . . .
N41 N -0.1066(5) 0.4020(4) 0.3118(3) 0.0415(13) Uani 1 d . . .
C42 C -0.2041(7) 0.4276(5) 0.2752(5) 0.0480(17) Uani 1 d . . .
H42 H -0.2062 0.4285 0.2180 0.058 Uiso 1 calc R . .
C43 C -0.3009(7) 0.4525(5) 0.3176(5) 0.0535(18) Uani 1 d . . .
H43 H -0.3677 0.4689 0.2893 0.064 Uiso 1 calc R . .
C44 C -0.2982(7) 0.4530(5) 0.4017(6) 0.058(2) Uani 1 d . . .
H44 H -0.3632 0.4698 0.4317 0.070 Uiso 1 calc R . .
C45 C -0.1993(7) 0.4286(5) 0.4417(5) 0.0516(18) Uani 1 d . . .
H45 H -0.1955 0.4297 0.4995 0.062 Uiso 1 calc R . .
C46 C -0.1031(6) 0.4018(4) 0.3949(4) 0.0379(14) Uani 1 d . . .
N51 N 0.0969(5) 0.3592(3) 0.3871(3) 0.0327(11) Uani 1 d . . .
C52 C 0.0054(6) 0.3743(4) 0.4349(4) 0.0360(14) Uani 1 d . . .
C53 C 0.0149(7) 0.3660(5) 0.5179(4) 0.0484(17) Uani 1 d . . .
H53 H -0.0502 0.3763 0.5496 0.058 Uiso 1 calc R . .
C54 C 0.1177(8) 0.3431(5) 0.5538(4) 0.0540(19) Uani 1 d . . .
H54 H 0.1239 0.3375 0.6096 0.065 Uiso 1 calc R . .
C55 C 0.2123(7) 0.3283(5) 0.5054(4) 0.0494(18) Uani 1 d . . .
H55 H 0.2844 0.3134 0.5286 0.059 Uiso 1 calc R . .
C56 C 0.2000(6) 0.3356(4) 0.4216(4) 0.0382(14) Uani 1 d . . .
N61 N 0.2826(5) 0.3317(4) 0.2887(4) 0.0426(13) Uani 1 d . . .
C62 C 0.2991(6) 0.3163(4) 0.3660(4) 0.0399(15) Uani 1 d . . .
C63 C 0.3963(8) 0.2788(5) 0.3904(5) 0.057(2) Uani 1 d . . .
H63 H 0.4046 0.2683 0.4442 0.068 Uiso 1 calc R . .
C64 C 0.4830(8) 0.2561(6) 0.3353(6) 0.069(2) Uani 1 d . . .
H64 H 0.5498 0.2305 0.3511 0.082 Uiso 1 calc R . .
C65 C 0.4673(8) 0.2726(7) 0.2570(6) 0.069(2) Uani 1 d . . .
H65 H 0.5241 0.2591 0.2187 0.083 Uiso 1 calc R . .
C66 C 0.3665(7) 0.3094(6) 0.2356(5) 0.057(2) Uani 1 d . . .
H66 H 0.3560 0.3193 0.1816 0.069 Uiso 1 calc R . .
Tb2 Tb -0.31883(3) -0.10233(2) 0.301056(19) 0.04170(13) Uani 1 d . . .
O31 O -0.3821(7) 0.0449(5) 0.3968(4) 0.0803(19) Uani 1 d . . .
O32 O -0.2140(5) 0.0499(3) 0.3447(3) 0.0540(13) Uani 1 d . . .
N33 N -0.2908(7) 0.0907(5) 0.3854(4) 0.0603(18) Uani 1 d . . .
O34 O -0.2754(8) 0.1711(5) 0.4106(5) 0.095(2) Uani 1 d . . .
O41 O -0.2588(5) -0.2450(4) 0.2067(4) 0.0608(14) Uani 1 d . . .
N43 N -0.2882(7) -0.2908(5) 0.2548(5) 0.0618(18) Uani 1 d . . .
O42 O -0.3192(6) -0.2499(4) 0.3273(4) 0.0704(17) Uani 1 d . . .
O44 O -0.2861(8) -0.3702(5) 0.2355(6) 0.102(3) Uani 1 d . . .
O52 O -0.5247(5) -0.1400(4) 0.3366(3) 0.0587(14) Uani 1 d . . .
O51 O -0.4974(5) -0.2076(4) 0.2080(3) 0.0580(14) Uani 1 d . . .
O54 O -0.6739(5) -0.2330(4) 0.2497(4) 0.0728(17) Uani 1 d . . .
N53 N -0.5687(6) -0.1946(5) 0.2644(4) 0.0546(16) Uani 1 d . . .
O61 O -0.4309(6) -0.0290(5) 0.2167(4) 0.0766(19) Uani 1 d . . .
N63 N -0.5320(7) -0.0344(5) 0.1739(4) 0.0618(19) Uani 1 d . . .
O64 O -0.6304(6) -0.0573(6) 0.1954(5) 0.091(2) Uani 1 d . . .
O62 O -0.5295(9) -0.0251(9) 0.1026(6) 0.168(6) Uani 1 d . . .
N81 N -0.0975(5) -0.1060(4) 0.3500(4) 0.0422(13) Uani 1 d . . .
C82 C -0.0629(7) -0.1135(5) 0.4295(4) 0.0446(16) Uani 1 d . . .
C83 C 0.0499(7) -0.1359(5) 0.4504(6) 0.058(2) Uani 1 d . . .
H83 H 0.0708 -0.1437 0.5045 0.070 Uiso 1 calc R . .
C84 C 0.1320(8) -0.1469(6) 0.3916(6) 0.067(2) Uani 1 d . . .
H84 H 0.2085 -0.1624 0.4052 0.080 Uiso 1 calc R . .
C85 C 0.0988(8) -0.1343(6) 0.3115(6) 0.066(2) Uani 1 d . . .
H85 H 0.1536 -0.1399 0.2712 0.079 Uiso 1 calc R . .
C86 C -0.0161(7) -0.1136(5) 0.2925(5) 0.0486(17) Uani 1 d . . .
C92 C -0.1551(6) -0.0998(4) 0.4908(4) 0.0425(15) Uani 1 d . . .
C93 C -0.1265(8) -0.0968(5) 0.5773(5) 0.056(2) Uani 1 d . . .
H93 H -0.0491 -0.1063 0.5974 0.067 Uiso 1 calc R . .
C94 C -0.2116(9) -0.0800(6) 0.6321(5) 0.061(2) Uani 1 d . . .
H94 H -0.1937 -0.0787 0.6897 0.073 Uiso 1 calc R . .
C95 C -0.3242(8) -0.0650(6) 0.6010(5) 0.061(2) Uani 1 d . . .
H95 H -0.3833 -0.0521 0.6376 0.074 Uiso 1 calc R . .
C96 C -0.3489(8) -0.0692(6) 0.5153(5) 0.058(2) Uani 1 d . . .
H96 H -0.4260 -0.0594 0.4948 0.070 Uiso 1 calc R . .
N91 N -0.2664(5) -0.0869(4) 0.4597(4) 0.0461(14) Uani 1 d . . .
N71 N -0.1735(6) -0.0839(4) 0.1950(4) 0.0470(14) Uani 1 d . . .
C72 C -0.0568(7) -0.0961(5) 0.2095(5) 0.0502(18) Uani 1 d . . .
C73 C 0.0239(9) -0.0935(6) 0.1484(6) 0.070(2) Uani 1 d . . .
H73 H 0.1052 -0.1013 0.1597 0.084 Uiso 1 calc R . .
C74 C -0.0196(11) -0.0793(6) 0.0720(6) 0.078(3) Uani 1 d . . .
H74 H 0.0326 -0.0772 0.0309 0.093 Uiso 1 calc R . .
C75 C -0.1388(11) -0.0682(6) 0.0561(5) 0.074(3) Uani 1 d . . .
H75 H -0.1698 -0.0599 0.0039 0.089 Uiso 1 calc R . .
C76 C -0.2113(8) -0.0695(5) 0.1184(5) 0.0566(19) Uani 1 d . . .
H76 H -0.2920 -0.0600 0.1080 0.068 Uiso 1 calc R . .
N100 N 0.4498(10) 0.5492(8) 0.4126(7) 0.110(4) Uani 1 d . . .
C101 C 0.4159(8) 0.6138(8) 0.4144(5) 0.067(2) Uani 1 d . . .
C102 C 0.3698(12) 0.6938(8) 0.4175(8) 0.098(4) Uani 1 d . . .
H10A H 0.3456 0.7179 0.4735 0.118 Uiso 1 calc R . .
H10B H 0.3003 0.6833 0.3738 0.118 Uiso 1 calc R . .
H10C H 0.4322 0.7346 0.4074 0.118 Uiso 1 calc R . .
N200 N -0.4155(11) 0.3671(8) 0.0882(7) 0.108(3) Uiso 1 d . . .
C201 C -0.4920(11) 0.3184(8) 0.0464(7) 0.082(3) Uiso 1 d . . .
C202 C -0.5922(13) 0.2531(10) -0.0074(9) 0.122(5) Uiso 1 d . . .
H20A H -0.6215 0.2715 -0.0564 0.147 Uiso 1 calc R . .
H20B H -0.6576 0.2476 0.0261 0.147 Uiso 1 calc R . .
H20C H -0.5631 0.1975 -0.0270 0.147 Uiso 1 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
O22 Tb1 O11 148.29(18) . . ?
O22 Tb1 O12 133.96(17) . . ?
O11 Tb1 O12 51.11(17) . . ?
O22 Tb1 O21 50.87(18) . . ?
O11 Tb1 O21 135.09(16) . . ?
O12 Tb1 O21 164.88(18) . . ?
O22 Tb1 N31 74.1(2) . . ?
O11 Tb1 N31 136.93(18) . . ?
O12 Tb1 N31 97.7(2) . . ?
O21 Tb1 N31 68.90(19) . . ?
O22 Tb1 N41 139.28(19) . . ?
O11 Tb1 N41 71.66(18) . . ?
O12 Tb1 N41 69.19(17) . . ?
O21 Tb1 N41 98.60(18) . . ?
N31 Tb1 N41 69.2(2) . . ?
O22 Tb1 N11 82.6(2) . . ?
O11 Tb1 N11 72.45(19) . . ?
O12 Tb1 N11 66.22(19) . . ?
O21 Tb1 N11 127.10(19) . . ?
N31 Tb1 N11 126.81(19) . . ?
N41 Tb1 N11 134.1(2) . . ?
O22 Tb1 N61 70.64(18) . . ?
O11 Tb1 N61 84.55(18) . . ?
O12 Tb1 N61 128.20(18) . . ?
O21 Tb1 N61 65.99(18) . . ?
N31 Tb1 N61 133.9(2) . . ?
N41 Tb1 N61 126.42(18) . . ?
N11 Tb1 N61 76.7(2) . . ?
O22 Tb1 N51 113.14(16) . . ?
O11 Tb1 N51 70.03(16) . . ?
O12 Tb1 N51 112.64(15) . . ?
O21 Tb1 N51 66.75(15) . . ?
N31 Tb1 N51 106.22(17) . . ?
N41 Tb1 N51 63.17(17) . . ?
N11 Tb1 N51 126.93(18) . . ?
N61 Tb1 N51 63.70(17) . . ?
O22 Tb1 N21 67.49(17) . . ?
O11 Tb1 N21 115.32(17) . . ?
O12 Tb1 N21 68.43(16) . . ?
O21 Tb1 N21 109.33(16) . . ?
N31 Tb1 N21 63.62(19) . . ?
N41 Tb1 N21 109.12(19) . . ?
N11 Tb1 N21 63.3(2) . . ?
N61 Tb1 N21 124.46(18) . . ?
N51 Tb1 N21 169.59(18) . . ?
N13 O11 Tb1 97.3(4) . . ?
O14 N13 O12 122.4(6) . . ?
O14 N13 O11 120.7(6) . . ?
O12 N13 O11 116.9(6) . . ?
N13 O12 Tb1 94.7(4) . . ?
N23 O21 Tb1 94.8(4) . . ?
N23 O22 Tb1 98.0(4) . . ?
O24 N23 O21 123.6(7) . . ?
O24 N23 O22 120.2(7) . . ?
O21 N23 O22 116.1(6) . . ?
C12 N11 C16 118.0(7) . . ?
C12 N11 Tb1 119.4(5) . . ?
C16 N11 Tb1 121.5(5) . . ?
N11 C12 C13 124.4(8) . . ?
C14 C13 C12 116.2(10) . . ?
C13 C14 C15 121.3(9) . . ?
C14 C15 C16 119.1(10) . . ?
N11 C16 C15 121.0(9) . . ?
N11 C16 C26 117.1(6) . . ?
C15 C16 C26 122.0(8) . . ?
C22 N21 C26 119.1(6) . . ?
C22 N21 Tb1 119.9(4) . . ?
C26 N21 Tb1 120.9(5) . . ?
N21 C26 C25 121.4(8) . . ?
N21 C26 C16 116.5(6) . . ?
C25 C26 C16 122.1(7) . . ?
C25 C24 C23 119.7(7) . . ?
C24 C25 C26 119.4(8) . . ?
N21 C22 C23 121.5(7) . . ?
N21 C22 C36 117.4(6) . . ?
C23 C22 C36 121.1(7) . . ?
C24 C23 C22 118.7(8) . . ?
C32 N31 C36 118.1(6) . . ?
C32 N31 Tb1 119.0(5) . . ?
C36 N31 Tb1 122.2(5) . . ?
N31 C32 C33 123.4(7) . . ?
C34 C33 C32 117.4(7) . . ?
C33 C34 C35 120.6(8) . . ?
C34 C35 C36 118.7(7) . . ?
N31 C36 C35 121.7(7) . . ?
N31 C36 C22 116.1(6) . . ?
C35 C36 C22 122.2(6) . . ?
C42 N41 C46 118.2(6) . . ?
C42 N41 Tb1 120.6(4) . . ?
C46 N41 Tb1 121.1(4) . . ?
N41 C42 C43 123.3(7) . . ?
C44 C43 C42 119.0(7) . . ?
C43 C44 C45 119.3(7) . . ?
C44 C45 C46 119.5(7) . . ?
N41 C46 C45 120.6(6) . . ?
N41 C46 C52 117.8(6) . . ?
C45 C46 C52 121.6(6) . . ?
C52 N51 C56 118.7(5) . . ?
C52 N51 Tb1 121.1(4) . . ?
C56 N51 Tb1 119.8(4) . . ?
N51 C52 C53 121.1(6) . . ?
N51 C52 C46 116.3(5) . . ?
C53 C52 C46 122.6(6) . . ?
C54 C53 C52 121.0(7) . . ?
C53 C54 C55 118.2(6) . . ?
C54 C55 C56 119.8(7) . . ?
N51 C56 C55 121.1(6) . . ?
N51 C56 C62 117.8(5) . . ?
C55 C56 C62 121.1(6) . . ?
C66 N61 C62 117.5(6) . . ?
C66 N61 Tb1 119.4(5) . . ?
C62 N61 Tb1 120.4(4) . . ?
N61 C62 C63 122.0(7) . . ?
N61 C62 C56 116.6(6) . . ?
C63 C62 C56 121.2(6) . . ?
C62 C63 C64 120.2(8) . . ?
C65 C64 C63 117.9(8) . . ?
C64 C65 C66 119.3(8) . . ?
N61 C66 C65 123.1(8) . . ?
O61 TB2 O52 81.4(2) . . ?
O61 TB2 O32 74.6(2) . . ?
O52 TB2 O32 122.22(18) . . ?
O61 TB2 N81 136.8(2) . . ?
O52 TB2 N81 140.58(19) . . ?
O32 TB2 N81 72.39(18) . . ?
O61 TB2 O42 140.9(2) . . ?
O52 TB2 O42 74.3(2) . . ?
O32 TB2 O42 144.5(2) . . ?
N81 TB2 O42 76.5(2) . . ?
O61 TB2 O51 70.9(2) . . ?
O52 TB2 O51 50.74(18) . . ?
O32 TB2 O51 145.43(18) . . ?
N81 TB2 O51 137.51(19) . . ?
O42 TB2 O51 70.0(2) . . ?
O61 TB2 N91 136.4(2) . . ?
O52 TB2 N91 80.24(19) . . ?
O32 TB2 N91 82.57(19) . . ?
N81 TB2 N91 64.75(19) . . ?
O42 TB2 N91 68.9(2) . . ?
O51 TB2 N91 122.37(19) . . ?
O61 TB2 N71 78.3(2) . . ?
O52 TB2 N71 152.01(19) . . ?
O32 TB2 N71 70.12(18) . . ?
N81 TB2 N71 64.8(2) . . ?
O42 TB2 N71 111.0(2) . . ?
O51 TB2 N71 103.9(2) . . ?
N91 TB2 N71 127.7(2) . . ?
O61 TB2 O41 111.6(2) . . ?
O52 TB2 O41 106.5(2) . . ?
O32 TB2 O41 131.07(19) . . ?
N81 TB2 O41 72.61(18) . . ?
O42 TB2 O41 50.1(2) . . ?
O51 TB2 O41 66.0(2) . . ?
N91 TB2 O41 111.4(2) . . ?
N71 TB2 O41 64.5(2) . . ?
O61 TB2 O31 67.7(2) . . ?
O52 TB2 O31 73.4(2) . . ?
O32 TB2 O31 49.0(2) . . ?
N81 TB2 O31 107.9(2) . . ?
O42 TB2 O31 130.3(2) . . ?
O51 TB2 O31 113.6(2) . . ?
N91 TB2 O31 69.2(2) . . ?
N71 TB2 O31 115.3(2) . . ?
O41 TB2 O31 179.37(18) . . ?
N33 O31 TB2 93.0(5) . . ?
N33 O32 TB2 101.5(5) . . ?
O34 N33 O31 123.3(8) . . ?
O34 N33 O32 120.5(9) . . ?
O31 N33 O32 116.2(8) . . ?
N43 O41 TB2 95.6(5) . . ?
O44 N43 O41 123.0(9) . . ?
O44 N43 O42 120.7(8) . . ?
O41 N43 O42 116.3(7) . . ?
N43 O42 TB2 97.5(5) . . ?
N53 O52 TB2 98.0(4) . . ?
N53 O51 TB2 95.7(4) . . ?
O54 N53 O51 121.5(7) . . ?
O54 N53 O52 122.9(7) . . ?
O51 N53 O52 115.6(6) . . ?
N63 O61 TB2 141.9(5) . . ?
O62 N63 O64 119.4(8) . . ?
O62 N63 O61 115.7(9) . . ?
O64 N63 O61 124.4(7) . . ?
C82 N81 C86 119.4(6) . . ?
C82 N81 TB2 120.1(5) . . ?
C86 N81 TB2 119.7(5) . . ?
N81 C82 C83 121.0(7) . . ?
N81 C82 C92 116.4(6) . . ?
C83 C82 C92 122.5(7) . . ?
C82 C83 C84 120.1(8) . . ?
C83 C84 C85 118.8(8) . . ?
C86 C85 C84 119.3(8) . . ?
N81 C86 C85 121.2(8) . . ?
N81 C86 C72 116.3(6) . . ?
C85 C86 C72 122.4(7) . . ?
N91 C92 C93 121.3(7) . . ?
N91 C92 C82 116.8(6) . . ?
C93 C92 C82 121.9(7) . . ?
C94 C93 C92 120.0(8) . . ?
C93 C94 C95 118.8(7) . . ?
C94 C95 C96 119.3(8) . . ?
N91 C96 C95 122.8(8) . . ?
C96 N91 C92 117.8(6) . . ?
C96 N91 TB2 121.9(5) . . ?
C92 N91 TB2 120.3(5) . . ?
C72 N71 C76 117.2(7) . . ?
C72 N71 TB2 120.0(5) . . ?
C76 N71 TB2 122.5(5) . . ?
N71 C72 C73 121.4(8) . . ?
N71 C72 C86 117.2(6) . . ?
C73 C72 C86 121.4(8) . . ?
C74 C73 C72 118.8(9) . . ?
C75 C74 C73 120.1(8) . . ?
C76 C75 C74 118.2(9) . . ?
C75 C76 N71 124.2(9) . . ?
N100 C101 C102 178.2(13) . . ?
N200 C201 C202 178.8(14) . . ?
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 O22 2.462(5) . ?
Tb1 O11 2.479(5) . ?
Tb1 O12 2.539(6) . ?
Tb1 O21 2.541(6) . ?
Tb1 N31 2.542(6) . ?
Tb1 N41 2.563(6) . ?
Tb1 N11 2.567(6) . ?
Tb1 N61 2.585(6) . ?
Tb1 N51 2.585(5) . ?
Tb1 N21 2.586(6) . ?
O11 N13 1.276(7) . ?
N13 O14 1.232(8) . ?
N13 O12 1.266(8) . ?
O21 N23 1.256(8) . ?
O22 N23 1.278(8) . ?
N23 O24 1.209(9) . ?
N11 C12 1.337(10) . ?
N11 C16 1.343(9) . ?
C12 C13 1.394(12) . ?
C13 C14 1.360(16) . ?
C14 C15 1.370(18) . ?
C15 C16 1.395(12) . ?
C16 C26 1.488(12) . ?
N21 C22 1.341(10) . ?
N21 C26 1.355(9) . ?
C26 C25 1.381(10) . ?
C24 C25 1.370(14) . ?
C24 C23 1.377(13) . ?
C22 C23 1.397(10) . ?
C22 C36 1.489(10) . ?
N31 C32 1.336(9) . ?
N31 C36 1.339(8) . ?
C32 C33 1.385(11) . ?
C33 C34 1.360(11) . ?
C34 C35 1.372(12) . ?
C35 C36 1.383(11) . ?
N41 C42 1.336(9) . ?
N41 C46 1.345(8) . ?
C42 C43 1.367(11) . ?
C43 C44 1.361(11) . ?
C44 C45 1.364(11) . ?
C45 C46 1.405(10) . ?
C46 C52 1.473(9) . ?
N51 C52 1.340(8) . ?
N51 C56 1.355(8) . ?
C52 C53 1.384(9) . ?
C53 C54 1.357(11) . ?
C54 C55 1.374(11) . ?
C55 C56 1.392(9) . ?
C56 C62 1.494(10) . ?
N61 C66 1.341(9) . ?
N61 C62 1.342(8) . ?
C62 C63 1.363(10) . ?
C63 C64 1.386(12) . ?
C64 C65 1.364(13) . ?
C65 C66 1.372(12) . ?
TB2 O61 2.374(6) . ?
TB2 O52 2.466(6) . ?
TB2 O32 2.468(6) . ?
TB2 N81 2.513(6) . ?
TB2 O42 2.514(7) . ?
TB2 O51 2.520(6) . ?
TB2 N91 2.519(6) . ?
TB2 N71 2.528(6) . ?
TB2 O41 2.567(6) . ?
TB2 O31 2.645(7) . ?
O31 N33 1.248(10) . ?
O32 N33 1.255(8) . ?
N33 O34 1.226(10) . ?
O41 N43 1.255(9) . ?
N43 O44 1.225(10) . ?
N43 O42 1.278(10) . ?
O52 N53 1.268(8) . ?
O51 N53 1.257(8) . ?
O54 N53 1.229(8) . ?
O61 N63 1.239(9) . ?
N63 O62 1.208(10) . ?
N63 O64 1.230(10) . ?
N81 C82 1.349(9) . ?
N81 C86 1.353(9) . ?
C82 C83 1.371(11) . ?
C82 C92 1.489(10) . ?
C83 C84 1.373(13) . ?
C84 C85 1.388(13) . ?
C85 C86 1.375(11) . ?
C86 C72 1.485(11) . ?
C92 N91 1.343(9) . ?
C92 C93 1.393(10) . ?
C93 C94 1.357(12) . ?
C94 C95 1.367(12) . ?
C95 C96 1.371(11) . ?
C96 N91 1.345(10) . ?
N71 C72 1.336(10) . ?
N71 C76 1.358(10) . ?
C72 C73 1.406(11) . ?
C73 C74 1.372(14) . ?
C74 C75 1.360(15) . ?
C75 C76 1.357(12) . ?
N100 C101 1.131(13) . ?
C101 C102 1.417(15) . ?
N200 C201 1.116(14) . ?
C201 C202 1.466(17) . ?
