#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:43:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179259 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/79/4317937.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_4317937
loop_
_publ_author_name
'Gaël Zucchi'
'Anne-Claire Ferrand'
'Rosario Scopelliti'
'Jean-Claude G. Bünzli'
_publ_section_title
;
 Highly Luminescent, Visible-Emitting Lanthanide Macrocyclic Chelates
 Stable in Water and Derived from the Cyclen Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2459
_journal_page_last               2465
_journal_paper_doi               10.1021/ic011121i
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C48 H58 N8 O9 Tb, 3(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C51 H62 F9 N8 O20 S3 Tb'
_chemical_formula_weight         1533.19
_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                101.37(3)
_cell_angle_beta                 96.16(3)
_cell_angle_gamma                98.60(3)
_cell_formula_units_Z            2
_cell_length_a                   13.308(3)
_cell_length_b                   14.338(3)
_cell_length_c                   16.130(3)
_cell_measurement_reflns_used    '152 spots from first image'
_cell_measurement_temperature    143(2)
_cell_volume                     2953.6(12)
_computing_cell_refinement       'marresearch marHKL, 1.9.1, 1997'
_computing_data_collection       'marresearch mar345, 1.2.11, 1999'
_computing_data_reduction        'marresearch marHKL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'marresearch mar345 IPDS'
_diffrn_measurement_method       'π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15797
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.356
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0123(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         9262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1212P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                6503
_reflns_number_total             9262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011121i.cif
_cod_data_source_block           bunz46
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2953.5(10)
_cod_database_code               4317937
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.29748(3) 0.21381(3) 0.23606(3) 0.02389(19) Uani 1 1 d . . .
O1 O 0.3597(4) 0.1754(4) 0.3670(3) 0.0232(12) Uani 1 1 d . . .
O2 O 0.1541(4) 0.2447(4) 0.3042(4) 0.0229(12) Uani 1 1 d . . .
O3 O 0.2683(4) 0.3459(4) 0.1730(4) 0.0256(13) Uani 1 1 d . . .
O4 O 0.4699(4) 0.2733(4) 0.2313(4) 0.0295(14) Uani 1 1 d . . .
O5 O 0.5170(5) 0.0572(4) 0.4269(4) 0.0344(15) Uani 1 1 d . . .
O6 O -0.1664(5) 0.3243(5) 0.3683(4) 0.0417(16) Uani 1 1 d . . .
O7 O 0.0768(5) 0.3908(4) 0.0720(4) 0.0382(15) Uani 1 1 d . . .
O8 O 0.6115(6) 0.3868(5) 0.3900(4) 0.055(2) Uani 1 1 d . . .
O9 O 0.3539(4) 0.3606(4) 0.3467(4) 0.0289(13) Uani 1 1 d . . .
N1 N 0.2057(5) 0.0473(4) 0.2587(4) 0.0254(15) Uani 1 1 d . . .
N2 N 0.1237(5) 0.1542(4) 0.1349(4) 0.0242(15) Uani 1 1 d . . .
N3 N 0.3252(5) 0.1852(5) 0.0768(4) 0.0277(16) Uani 1 1 d . . .
N4 N 0.4091(5) 0.0778(4) 0.1993(4) 0.0239(15) Uani 1 1 d . . .
N5 N 0.3385(5) 0.1008(5) 0.4753(5) 0.0298(17) Uani 1 1 d . . .
H5 H 0.2995 0.0584 0.4961 0.036 Uiso 1 1 calc R . .
N6 N -0.0107(5) 0.2603(5) 0.3047(5) 0.0278(16) Uani 1 1 d . . .
H6 H -0.0721 0.2515 0.2751 0.033 Uiso 1 1 calc R . .
N7 N 0.2813(5) 0.4253(5) 0.0657(5) 0.0322(17) Uani 1 1 d . . .
H7 H 0.3016 0.4256 0.0156 0.039 Uiso 1 1 calc R . .
N8 N 0.6362(5) 0.2687(5) 0.2458(5) 0.0299(17) Uani 1 1 d . . .
H8 H 0.6850 0.2336 0.2466 0.036 Uiso 1 1 calc R . .
C1 C 0.0960(6) 0.0255(6) 0.2187(5) 0.0255(18) Uani 1 1 d . . .
H1A H 0.0551 0.0630 0.2561 0.031 Uiso 1 1 calc R . .
H1B H 0.0690 -0.0441 0.2129 0.031 Uiso 1 1 calc R . .
C2 C 0.0848(6) 0.0503(6) 0.1320(6) 0.031(2) Uani 1 1 d . . .
H2A H 0.1227 0.0099 0.0940 0.037 Uiso 1 1 calc R . .
H2B H 0.0114 0.0345 0.1072 0.037 Uiso 1 1 calc R . .
C3 C 0.1336(6) 0.1654(6) 0.0465(5) 0.0260(19) Uani 1 1 d . . .
H3A H 0.1356 0.2340 0.0438 0.031 Uiso 1 1 calc R . .
H3B H 0.0727 0.1268 0.0074 0.031 Uiso 1 1 calc R . .
C4 C 0.2301(6) 0.1327(6) 0.0169(6) 0.0282(19) Uani 1 1 d . . .
H4A H 0.2246 0.0624 0.0134 0.034 Uiso 1 1 calc R . .
H4B H 0.2358 0.1447 -0.0409 0.034 Uiso 1 1 calc R . .
C5 C 0.4105(6) 0.1283(6) 0.0597(6) 0.0269(19) Uani 1 1 d . . .
H5A H 0.4060 0.1025 -0.0025 0.032 Uiso 1 1 calc R . .
H5B H 0.4778 0.1713 0.0796 0.032 Uiso 1 1 calc R . .
C6 C 0.4025(7) 0.0458(6) 0.1056(6) 0.031(2) Uani 1 1 d . . .
H6A H 0.3363 0.0017 0.0834 0.037 Uiso 1 1 calc R . .
H6B H 0.4582 0.0089 0.0929 0.037 Uiso 1 1 calc R . .
C7 C 0.3738(6) -0.0069(6) 0.2359(6) 0.030(2) Uani 1 1 d . . .
H7A H 0.3985 0.0082 0.2979 0.036 Uiso 1 1 calc R . .
H7B H 0.4032 -0.0629 0.2089 0.036 Uiso 1 1 calc R . .
C8 C 0.2571(6) -0.0329(5) 0.2211(6) 0.030(2) Uani 1 1 d . . .
H8A H 0.2334 -0.0521 0.1589 0.036 Uiso 1 1 calc R . .
H8B H 0.2360 -0.0893 0.2461 0.036 Uiso 1 1 calc R . .
C9 C 0.2088(6) 0.0550(6) 0.3511(5) 0.0268(19) Uani 1 1 d . . .
H9A H 0.2008 -0.0106 0.3633 0.032 Uiso 1 1 calc R . .
H9B H 0.1508 0.0851 0.3706 0.032 Uiso 1 1 calc R . .
C10 C 0.3076(6) 0.1140(6) 0.3993(5) 0.0256(19) Uani 1 1 d . . .
C11 C 0.4339(7) 0.1525(6) 0.5270(6) 0.033(2) Uani 1 1 d . . .
H11A H 0.4334 0.1438 0.5863 0.040 Uiso 1 1 calc R . .
H11B H 0.4392 0.2223 0.5280 0.040 Uiso 1 1 calc R . .
C12 C 0.5264(7) 0.1174(6) 0.4930(6) 0.032(2) Uani 1 1 d . . .
C13 C 0.6306(7) 0.1594(6) 0.5434(6) 0.029(2) Uani 1 1 d . . .
C14 C 0.7164(7) 0.1369(6) 0.5082(6) 0.036(2) Uani 1 1 d . . .
H14 H 0.7088 0.0996 0.4515 0.043 Uiso 1 1 calc R . .
C15 C 0.8141(7) 0.1683(6) 0.5552(6) 0.038(2) Uani 1 1 d . . .
H15 H 0.8725 0.1503 0.5314 0.045 Uiso 1 1 calc R . .
C16 C 0.8256(7) 0.2245(7) 0.6345(7) 0.041(2) Uani 1 1 d . . .
H16 H 0.8923 0.2464 0.6661 0.049 Uiso 1 1 calc R . .
C17 C 0.7416(8) 0.2501(7) 0.6699(7) 0.048(3) Uani 1 1 d . . .
H17 H 0.7503 0.2898 0.7256 0.057 Uiso 1 1 calc R . .
C18 C 0.6431(7) 0.2175(7) 0.6237(7) 0.041(2) Uani 1 1 d . . .
H18 H 0.5850 0.2357 0.6478 0.049 Uiso 1 1 calc R . .
C19 C 0.0505(6) 0.2134(6) 0.1689(5) 0.0244(18) Uani 1 1 d . . .
H19A H -0.0201 0.1772 0.1489 0.029 Uiso 1 1 calc R . .
H19B H 0.0573 0.2730 0.1463 0.029 Uiso 1 1 calc R . .
C20 C 0.0664(6) 0.2402(5) 0.2639(5) 0.0219(18) Uani 1 1 d . . .
C21 C 0.0010(6) 0.2963(6) 0.3959(5) 0.0253(18) Uani 1 1 d . . .
H21A H 0.0626 0.3476 0.4138 0.030 Uiso 1 1 calc R . .
H21B H 0.0114 0.2432 0.4252 0.030 Uiso 1 1 calc R . .
C22 C -0.0904(6) 0.3358(6) 0.4218(5) 0.0248(18) Uani 1 1 d . . .
C23 C -0.0893(7) 0.3871(6) 0.5109(6) 0.0273(19) Uani 1 1 d . . .
C24 C 0.0002(7) 0.4113(6) 0.5698(6) 0.036(2) Uani 1 1 d . . .
H24 H 0.0617 0.3917 0.5535 0.043 Uiso 1 1 calc R . .
C25 C 0.0006(7) 0.4633(7) 0.6515(6) 0.038(2) Uani 1 1 d . . .
H25 H 0.0620 0.4802 0.6910 0.045 Uiso 1 1 calc R . .
C26 C -0.0888(8) 0.4905(6) 0.6752(7) 0.043(2) Uani 1 1 d . . .
H26 H -0.0889 0.5264 0.7314 0.052 Uiso 1 1 calc R . .
C27 C -0.1784(8) 0.4661(7) 0.6181(6) 0.042(2) Uani 1 1 d . . .
H27 H -0.2401 0.4850 0.6347 0.051 Uiso 1 1 calc R . .
C28 C -0.1775(7) 0.4140(6) 0.5369(6) 0.037(2) Uani 1 1 d . . .
H28 H -0.2394 0.3963 0.4979 0.045 Uiso 1 1 calc R . .
C29 C 0.3550(7) 0.2816(5) 0.0572(6) 0.0278(19) Uani 1 1 d . . .
H29A H 0.3407 0.2764 -0.0052 0.033 Uiso 1 1 calc R . .
H29B H 0.4296 0.3043 0.0753 0.033 Uiso 1 1 calc R . .
C30 C 0.2967(6) 0.3533(6) 0.1024(6) 0.029(2) Uani 1 1 d . . .
C31 C 0.2335(7) 0.5024(6) 0.1029(7) 0.039(2) Uani 1 1 d . . .
H31A H 0.2520 0.5582 0.0764 0.046 Uiso 1 1 calc R . .
H31B H 0.2598 0.5228 0.1646 0.046 Uiso 1 1 calc R . .
C32 C 0.1168(7) 0.4743(6) 0.0913(6) 0.034(2) Uani 1 1 d . . .
C33 C 0.0533(7) 0.5532(7) 0.1122(6) 0.038(2) Uani 1 1 d . . .
C34 C -0.0525(8) 0.5262(8) 0.1132(7) 0.050(3) Uani 1 1 d . . .
H34 H -0.0818 0.4596 0.1019 0.059 Uiso 1 1 calc R . .
C35 C -0.1145(9) 0.5942(10) 0.1302(7) 0.059(3) Uani 1 1 d . . .
H35 H -0.1854 0.5761 0.1331 0.071 Uiso 1 1 calc R . .
C36 C -0.0684(13) 0.6915(10) 0.1430(8) 0.076(4) Uani 1 1 d . . .
H36 H -0.1099 0.7399 0.1534 0.091 Uiso 1 1 calc R . .
C37 C 0.0349(11) 0.7193(9) 0.1410(8) 0.070(4) Uani 1 1 d . . .
H37 H 0.0641 0.7857 0.1497 0.084 Uiso 1 1 calc R . .
C38 C 0.0946(9) 0.6495(7) 0.1263(7) 0.049(3) Uani 1 1 d . . .
H38 H 0.1661 0.6681 0.1258 0.058 Uiso 1 1 calc R . .
C39 C 0.5190(6) 0.1202(6) 0.2389(6) 0.0277(19) Uani 1 1 d . . .
H39A H 0.5301 0.1120 0.2986 0.033 Uiso 1 1 calc R . .
H39B H 0.5667 0.0861 0.2065 0.033 Uiso 1 1 calc R . .
C40 C 0.5399(6) 0.2253(6) 0.2375(5) 0.0235(18) Uani 1 1 d . . .
C41 C 0.6646(7) 0.3716(6) 0.2536(6) 0.030(2) Uani 1 1 d . . .
H41A H 0.6198 0.3922 0.2100 0.037 Uiso 1 1 calc R . .
H41B H 0.7363 0.3863 0.2422 0.037 Uiso 1 1 calc R . .
C42 C 0.6558(7) 0.4279(6) 0.3402(6) 0.039(2) Uani 1 1 d . . .
C43 C 0.7013(7) 0.5313(6) 0.3650(6) 0.032(2) Uani 1 1 d . . .
C44 C 0.7354(7) 0.5826(6) 0.3051(7) 0.040(2) Uani 1 1 d . . .
H44 H 0.7286 0.5512 0.2466 0.048 Uiso 1 1 calc R . .
C45 C 0.7792(8) 0.6792(6) 0.3314(7) 0.044(3) Uani 1 1 d . . .
H45 H 0.8029 0.7140 0.2908 0.052 Uiso 1 1 calc R . .
C46 C 0.7885(8) 0.7251(6) 0.4154(6) 0.040(2) Uani 1 1 d . . .
H46 H 0.8195 0.7913 0.4328 0.048 Uiso 1 1 calc R . .
C47 C 0.7530(8) 0.6756(7) 0.4752(7) 0.046(3) Uani 1 1 d . . .
H47 H 0.7584 0.7083 0.5332 0.055 Uiso 1 1 calc R . .
C48 C 0.7102(7) 0.5799(6) 0.4509(6) 0.038(2) Uani 1 1 d . . .
H48 H 0.6865 0.5461 0.4921 0.045 Uiso 1 1 calc R . .
S1 S -0.24026(17) 0.15248(16) 0.08137(15) 0.0327(5) Uani 1 1 d . . .
O10 O -0.3343(4) 0.0890(4) 0.0817(4) 0.0354(15) Uani 1 1 d . . .
O11 O -0.1697(5) 0.1111(5) 0.0296(4) 0.0432(17) Uani 1 1 d . . .
O12 O -0.1946(4) 0.2113(5) 0.1637(4) 0.0390(16) Uani 1 1 d . . .
C49 C -0.2831(8) 0.2416(7) 0.0259(7) 0.046(3) Uani 1 1 d . . .
F1 F -0.3180(6) 0.2013(5) -0.0562(4) 0.0662(18) Uani 1 1 d . . .
F2 F -0.3579(5) 0.2800(4) 0.0599(4) 0.0619(18) Uani 1 1 d . . .
F3 F -0.2096(6) 0.3140(5) 0.0280(5) 0.081(2) Uani 1 1 d . . .
S2 S 0.10987(19) 0.02178(16) 0.63655(18) 0.0405(6) Uani 1 1 d . . .
O13 O 0.1787(5) 0.0390(5) 0.5760(5) 0.0507(19) Uani 1 1 d . . .
O14 O 0.0437(5) -0.0694(5) 0.6143(5) 0.0473(18) Uani 1 1 d . . .
O15 O 0.0626(6) 0.1011(5) 0.6710(5) 0.060(2) Uani 1 1 d . . .
C50 C 0.1962(8) 0.0096(11) 0.7265(9) 0.068(4) Uani 1 1 d . . .
F4 F 0.1453(5) -0.0072(6) 0.7920(4) 0.073(2) Uani 1 1 d . . .
F5 F 0.2448(6) -0.0643(8) 0.7070(5) 0.108(3) Uani 1 1 d . . .
F6 F 0.2646(7) 0.0883(9) 0.7577(6) 0.141(5) Uani 1 1 d . . .
S3 S 0.4700(2) 0.40267(19) -0.11322(18) 0.0470(7) Uani 1 1 d . . .
O16 O 0.4966(6) 0.4670(6) -0.1666(5) 0.063(2) Uani 1 1 d . . .
O17 O 0.5404(5) 0.4068(6) -0.0391(5) 0.0540(19) Uani 1 1 d . . .
O18 O 0.3616(5) 0.3888(5) -0.1025(5) 0.0540(19) Uani 1 1 d . . .
C51 C 0.4901(10) 0.3005(13) -0.1723(8) 0.100(6) Uani 1 1 d . . .
F7 F 0.5815(5) 0.2886(5) -0.1894(4) 0.0640(18) Uani 1 1 d . . .
F8 F 0.4270(6) 0.2632(6) -0.2562(5) 0.077(2) Uani 1 1 d . . .
F9 F 0.4535(5) 0.2116(5) -0.1417(5) 0.0682(19) Uani 1 1 d . . .
O19 O 0.4245(6) 0.5356(5) 0.3161(5) 0.060(2) Uani 1 1 d . . .
O20 O 0.5009(8) 0.3988(8) 0.5113(8) 0.112(4) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O4 Tb1 O2 143.9(2) . . ?
O4 Tb1 O3 83.32(19) . . ?
O2 Tb1 O3 84.44(18) . . ?
O4 Tb1 O1 85.11(19) . . ?
O2 Tb1 O1 84.31(19) . . ?
O3 Tb1 O1 142.55(19) . . ?
O4 Tb1 O9 71.0(2) . . ?
O2 Tb1 O9 73.02(19) . . ?
O3 Tb1 O9 72.96(19) . . ?
O1 Tb1 O9 69.59(18) . . ?
O4 Tb1 N3 72.3(2) . . ?
O2 Tb1 N3 132.2(2) . . ?
O3 Tb1 N3 67.4(2) . . ?
O1 Tb1 N3 140.6(2) . . ?
O9 Tb1 N3 128.01(19) . . ?
O4 Tb1 N2 140.1(2) . . ?
O2 Tb1 N2 66.8(2) . . ?
O3 Tb1 N2 74.45(19) . . ?
O1 Tb1 N2 131.69(19) . . ?
O9 Tb1 N2 129.9(2) . . ?
N3 Tb1 N2 68.7(2) . . ?
O4 Tb1 N1 131.7(2) . . ?
O2 Tb1 N1 73.29(19) . . ?
O3 Tb1 N1 142.3(2) . . ?
O1 Tb1 N1 66.0(2) . . ?
O9 Tb1 N1 125.8(2) . . ?
N3 Tb1 N1 106.0(2) . . ?
N2 Tb1 N1 68.9(2) . . ?
O4 Tb1 N4 66.12(19) . . ?
O2 Tb1 N4 140.90(19) . . ?
O3 Tb1 N4 132.4(2) . . ?
O1 Tb1 N4 72.6(2) . . ?
O9 Tb1 N4 124.1(2) . . ?
N3 Tb1 N4 68.9(2) . . ?
N2 Tb1 N4 106.1(2) . . ?
N1 Tb1 N4 68.6(2) . . ?
C10 O1 Tb1 122.0(5) . . ?
C20 O2 Tb1 123.0(5) . . ?
C30 O3 Tb1 121.2(5) . . ?
C40 O4 Tb1 123.7(5) . . ?
C9 N1 C8 110.4(6) . . ?
C9 N1 C1 108.3(6) . . ?
C8 N1 C1 108.3(6) . . ?
C9 N1 Tb1 107.4(4) . . ?
C8 N1 Tb1 111.3(4) . . ?
C1 N1 Tb1 111.1(4) . . ?
C19 N2 C3 108.9(6) . . ?
C19 N2 C2 109.8(6) . . ?
C3 N2 C2 108.2(6) . . ?
C19 N2 Tb1 107.3(5) . . ?
C3 N2 Tb1 111.8(4) . . ?
C2 N2 Tb1 110.7(5) . . ?
C29 N3 C4 108.7(7) . . ?
C29 N3 C5 108.3(6) . . ?
C4 N3 C5 107.9(6) . . ?
C29 N3 Tb1 107.1(5) . . ?
C4 N3 Tb1 112.8(5) . . ?
C5 N3 Tb1 111.9(5) . . ?
C6 N4 C7 109.1(6) . . ?
C6 N4 C39 110.4(6) . . ?
C7 N4 C39 108.6(6) . . ?
C6 N4 Tb1 110.0(5) . . ?
C7 N4 Tb1 111.1(5) . . ?
C39 N4 Tb1 107.6(4) . . ?
C10 N5 C11 123.2(7) . . ?
C20 N6 C21 122.9(7) . . ?
C30 N7 C31 123.4(8) . . ?
C40 N8 C41 122.6(7) . . ?
N1 C1 C2 111.1(6) . . ?
N2 C2 C1 113.0(7) . . ?
N2 C3 C4 111.8(6) . . ?
N3 C4 C3 111.7(7) . . ?
C6 C5 N3 110.2(6) . . ?
N4 C6 C5 113.4(7) . . ?
N4 C7 C8 110.8(7) . . ?
N1 C8 C7 113.5(6) . . ?
N1 C9 C10 111.4(6) . . ?
O1 C10 N5 121.1(8) . . ?
O1 C10 C9 120.4(7) . . ?
N5 C10 C9 118.5(7) . . ?
N5 C11 C12 112.0(8) . . ?
O5 C12 C13 120.8(8) . . ?
O5 C12 C11 121.1(9) . . ?
C13 C12 C11 118.2(8) . . ?
C18 C13 C14 119.1(9) . . ?
C18 C13 C12 122.2(9) . . ?
C14 C13 C12 118.7(8) . . ?
C13 C14 C15 120.5(9) . . ?
C16 C15 C14 119.9(10) . . ?
C15 C16 C17 120.5(10) . . ?
C16 C17 C18 119.9(10) . . ?
C13 C18 C17 119.9(10) . . ?
N2 C19 C20 112.6(6) . . ?
O2 C20 N6 120.8(8) . . ?
O2 C20 C19 119.5(7) . . ?
N6 C20 C19 119.7(7) . . ?
N6 C21 C22 111.3(7) . . ?
O6 C22 C23 121.0(8) . . ?
O6 C22 C21 118.8(8) . . ?
C23 C22 C21 120.1(7) . . ?
C28 C23 C24 118.4(9) . . ?
C28 C23 C22 119.9(8) . . ?
C24 C23 C22 121.7(8) . . ?
C25 C24 C23 120.7(9) . . ?
C26 C25 C24 119.5(9) . . ?
C25 C26 C27 120.6(10) . . ?
C28 C27 C26 119.2(9) . . ?
C23 C28 C27 121.6(9) . . ?
N3 C29 C30 110.8(6) . . ?
O3 C30 N7 122.6(9) . . ?
O3 C30 C29 120.9(7) . . ?
N7 C30 C29 116.4(8) . . ?
N7 C31 C32 112.3(7) . . ?
O7 C32 C33 120.7(8) . . ?
O7 C32 C31 120.4(8) . . ?
C33 C32 C31 118.7(8) . . ?
C38 C33 C34 119.0(9) . . ?
C38 C33 C32 122.3(9) . . ?
C34 C33 C32 118.6(9) . . ?
C35 C34 C33 121.4(11) . . ?
C34 C35 C36 117.2(11) . . ?
C37 C36 C35 122.2(11) . . ?
C38 C37 C36 118.9(12) . . ?
C37 C38 C33 121.3(11) . . ?
C40 C39 N4 109.4(6) . . ?
O4 C40 N8 119.3(7) . . ?
O4 C40 C39 122.3(7) . . ?
N8 C40 C39 118.4(7) . . ?
N8 C41 C42 112.3(7) . . ?
O8 C42 C43 121.1(9) . . ?
O8 C42 C41 119.5(8) . . ?
C43 C42 C41 119.3(8) . . ?
C44 C43 C48 119.2(8) . . ?
C44 C43 C42 121.5(9) . . ?
C48 C43 C42 119.3(8) . . ?
C45 C44 C43 119.6(9) . . ?
C46 C45 C44 120.5(9) . . ?
C45 C46 C47 120.4(9) . . ?
C48 C47 C46 120.2(10) . . ?
C47 C48 C43 120.1(9) . . ?
O10 S1 O11 115.4(4) . . ?
O10 S1 O12 114.7(4) . . ?
O11 S1 O12 115.4(4) . . ?
O10 S1 C49 102.7(4) . . ?
O11 S1 C49 103.9(5) . . ?
O12 S1 C49 102.1(4) . . ?
F3 C49 F2 106.1(9) . . ?
F3 C49 F1 107.5(9) . . ?
F2 C49 F1 107.7(9) . . ?
F3 C49 S1 112.5(8) . . ?
F2 C49 S1 112.2(7) . . ?
F1 C49 S1 110.6(7) . . ?
O14 S2 O15 114.9(4) . . ?
O14 S2 O13 114.8(4) . . ?
O15 S2 O13 116.0(4) . . ?
O14 S2 C50 102.6(5) . . ?
O15 S2 C50 103.5(6) . . ?
O13 S2 C50 102.3(5) . . ?
F6 C50 F5 108.7(10) . . ?
F6 C50 F4 105.9(12) . . ?
F5 C50 F4 105.8(11) . . ?
F6 C50 S2 112.4(11) . . ?
F5 C50 S2 112.1(10) . . ?
F4 C50 S2 111.6(7) . . ?
O16 S3 O17 117.9(5) . . ?
O16 S3 O18 113.9(4) . . ?
O17 S3 O18 115.8(4) . . ?
O16 S3 C51 100.1(5) . . ?
O17 S3 C51 98.6(5) . . ?
O18 S3 C51 107.0(6) . . ?
F7 C51 F8 102.2(9) . . ?
F7 C51 F9 102.6(8) . . ?
F8 C51 F9 92.3(12) . . ?
F7 C51 S3 121.6(14) . . ?
F8 C51 S3 118.1(7) . . ?
F9 C51 S3 115.2(7) . . ?
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 O4 2.341(5) . ?
Tb1 O2 2.358(5) . ?
Tb1 O3 2.380(5) . ?
Tb1 O1 2.382(5) . ?
Tb1 O9 2.437(5) . ?
Tb1 N3 2.596(7) . ?
Tb1 N2 2.605(7) . ?
Tb1 N1 2.625(6) . ?
Tb1 N4 2.638(6) . ?
O1 C10 1.266(9) . ?
O2 C20 1.259(9) . ?
O3 C30 1.257(10) . ?
O4 C40 1.245(9) . ?
O5 C12 1.214(11) . ?
O6 C22 1.226(10) . ?
O7 C32 1.200(10) . ?
O8 C42 1.235(11) . ?
N1 C9 1.468(10) . ?
N1 C8 1.485(10) . ?
N1 C1 1.492(10) . ?
N2 C19 1.466(10) . ?
N2 C3 1.484(10) . ?
N2 C2 1.492(10) . ?
N3 C29 1.484(9) . ?
N3 C4 1.506(10) . ?
N3 C5 1.512(10) . ?
N4 C6 1.479(11) . ?
N4 C7 1.488(9) . ?
N4 C39 1.516(10) . ?
N5 C10 1.310(10) . ?
N5 C11 1.450(11) . ?
N6 C20 1.314(10) . ?
N6 C21 1.442(10) . ?
N7 C30 1.318(10) . ?
N7 C31 1.421(11) . ?
N8 C40 1.318(10) . ?
N8 C41 1.445(10) . ?
C1 C2 1.508(12) . ?
C3 C4 1.522(11) . ?
C5 C6 1.512(11) . ?
C7 C8 1.523(11) . ?
C9 C10 1.496(11) . ?
C11 C12 1.513(12) . ?
C12 C13 1.503(13) . ?
C13 C18 1.374(13) . ?
C13 C14 1.381(12) . ?
C14 C15 1.396(13) . ?
C15 C16 1.351(14) . ?
C16 C17 1.373(14) . ?
C17 C18 1.401(13) . ?
C19 C20 1.488(11) . ?
C21 C22 1.482(11) . ?
C22 C23 1.478(12) . ?
C23 C28 1.370(12) . ?
C23 C24 1.395(12) . ?
C24 C25 1.379(13) . ?
C25 C26 1.375(13) . ?
C26 C27 1.380(14) . ?
C27 C28 1.377(13) . ?
C29 C30 1.501(12) . ?
C31 C32 1.526(12) . ?
C32 C33 1.518(13) . ?
C33 C38 1.372(13) . ?
C33 C34 1.407(13) . ?
C34 C35 1.375(14) . ?
C35 C36 1.402(18) . ?
C36 C37 1.378(18) . ?
C37 C38 1.370(15) . ?
C39 C40 1.496(11) . ?
C41 C42 1.496(13) . ?
C42 C43 1.473(12) . ?
C43 C44 1.399(12) . ?
C43 C48 1.406(13) . ?
C44 C45 1.383(13) . ?
C45 C46 1.368(14) . ?
C46 C47 1.388(14) . ?
C47 C48 1.367(13) . ?
S1 O10 1.434(6) . ?
S1 O11 1.439(6) . ?
S1 O12 1.441(6) . ?
S1 C49 1.821(11) . ?
C49 F3 1.308(11) . ?
C49 F2 1.326(12) . ?
C49 F1 1.338(12) . ?
S2 O14 1.420(7) . ?
S2 O15 1.427(7) . ?
S2 O13 1.439(7) . ?
S2 C50 1.804(13) . ?
C50 F6 1.313(15) . ?
C50 F5 1.326(15) . ?
C50 F4 1.356(14) . ?
S3 O16 1.413(7) . ?
S3 O17 1.423(7) . ?
S3 O18 1.460(7) . ?
S3 C51 1.658(16) . ?
C51 F7 1.303(11) . ?
C51 F8 1.470(17) . ?
C51 F9 1.489(15) . ?
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
N5 H5 O13 0.88 2.19 2.948(9) 144.8 .
N6 H6 O12 0.88 2.21 3.053(9) 159.3 .
N7 H7 O18 0.88 2.15 3.002(11) 164.2 .
N8 H8 O12 0.88 2.21 2.875(9) 131.7 1_655
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
O4 Tb1 O1 C10 -160.5(6) . . . . ?
O2 Tb1 O1 C10 54.1(6) . . . . ?
O3 Tb1 O1 C10 127.2(6) . . . . ?
O9 Tb1 O1 C10 128.1(6) . . . . ?
N3 Tb1 O1 C10 -106.3(6) . . . . ?
N2 Tb1 O1 C10 2.3(7) . . . . ?
N1 Tb1 O1 C10 -20.1(6) . . . . ?
N4 Tb1 O1 C10 -94.0(6) . . . . ?
O4 Tb1 O2 C20 131.0(5) . . . . ?
O3 Tb1 O2 C20 60.4(5) . . . . ?
O1 Tb1 O2 C20 -155.4(5) . . . . ?
O9 Tb1 O2 C20 134.2(6) . . . . ?
N3 Tb1 O2 C20 7.9(6) . . . . ?
N2 Tb1 O2 C20 -15.1(5) . . . . ?
N1 Tb1 O2 C20 -88.8(5) . . . . ?
N4 Tb1 O2 C20 -102.2(6) . . . . ?
O4 Tb1 O3 C30 59.7(6) . . . . ?
O2 Tb1 O3 C30 -154.3(6) . . . . ?
O1 Tb1 O3 C30 132.6(6) . . . . ?
O9 Tb1 O3 C30 131.8(6) . . . . ?
N3 Tb1 O3 C30 -13.8(6) . . . . ?
N2 Tb1 O3 C30 -86.9(6) . . . . ?
N1 Tb1 O3 C30 -101.1(6) . . . . ?
N4 Tb1 O3 C30 10.9(7) . . . . ?
O2 Tb1 O4 C40 126.9(6) . . . . ?
O3 Tb1 O4 C40 -162.2(7) . . . . ?
O1 Tb1 O4 C40 53.5(6) . . . . ?
O9 Tb1 O4 C40 123.6(7) . . . . ?
N3 Tb1 O4 C40 -93.8(7) . . . . ?
N2 Tb1 O4 C40 -106.3(7) . . . . ?
N1 Tb1 O4 C40 2.2(8) . . . . ?
N4 Tb1 O4 C40 -19.6(6) . . . . ?
O4 Tb1 N1 C9 87.7(5) . . . . ?
O2 Tb1 N1 C9 -62.0(5) . . . . ?
O3 Tb1 N1 C9 -118.4(5) . . . . ?
O1 Tb1 N1 C9 29.2(5) . . . . ?
O9 Tb1 N1 C9 -8.3(6) . . . . ?
N3 Tb1 N1 C9 168.0(5) . . . . ?
N2 Tb1 N1 C9 -133.0(5) . . . . ?
N4 Tb1 N1 C9 109.0(5) . . . . ?
O4 Tb1 N1 C8 -33.3(6) . . . . ?
O2 Tb1 N1 C8 177.0(6) . . . . ?
O3 Tb1 N1 C8 120.7(5) . . . . ?
O1 Tb1 N1 C8 -91.8(5) . . . . ?
O9 Tb1 N1 C8 -129.3(5) . . . . ?
N3 Tb1 N1 C8 47.0(6) . . . . ?
N2 Tb1 N1 C8 106.0(5) . . . . ?
N4 Tb1 N1 C8 -12.0(5) . . . . ?
O4 Tb1 N1 C1 -154.1(5) . . . . ?
O2 Tb1 N1 C1 56.3(5) . . . . ?
O3 Tb1 N1 C1 -0.1(7) . . . . ?
O1 Tb1 N1 C1 147.5(6) . . . . ?
O9 Tb1 N1 C1 109.9(5) . . . . ?
N3 Tb1 N1 C1 -73.8(5) . . . . ?
N2 Tb1 N1 C1 -14.8(5) . . . . ?
N4 Tb1 N1 C1 -132.8(5) . . . . ?
O4 Tb1 N2 C19 -123.6(5) . . . . ?
O2 Tb1 N2 C19 25.6(4) . . . . ?
O3 Tb1 N2 C19 -65.0(5) . . . . ?
O1 Tb1 N2 C19 83.8(5) . . . . ?
O9 Tb1 N2 C19 -14.0(6) . . . . ?
N3 Tb1 N2 C19 -136.4(5) . . . . ?
N1 Tb1 N2 C19 105.7(5) . . . . ?
N4 Tb1 N2 C19 164.6(4) . . . . ?
O4 Tb1 N2 C3 -4.3(6) . . . . ?
O2 Tb1 N2 C3 144.9(5) . . . . ?
O3 Tb1 N2 C3 54.3(5) . . . . ?
O1 Tb1 N2 C3 -156.8(4) . . . . ?
O9 Tb1 N2 C3 105.4(5) . . . . ?
N3 Tb1 N2 C3 -17.0(5) . . . . ?
N1 Tb1 N2 C3 -134.9(5) . . . . ?
N4 Tb1 N2 C3 -76.1(5) . . . . ?
O4 Tb1 N2 C2 116.6(5) . . . . ?
O2 Tb1 N2 C2 -94.3(5) . . . . ?
O3 Tb1 N2 C2 175.2(5) . . . . ?
O1 Tb1 N2 C2 -36.0(6) . . . . ?
O9 Tb1 N2 C2 -133.8(5) . . . . ?
N3 Tb1 N2 C2 103.8(5) . . . . ?
N1 Tb1 N2 C2 -14.1(5) . . . . ?
N4 Tb1 N2 C2 44.8(5) . . . . ?
O4 Tb1 N3 C29 -63.1(5) . . . . ?
O2 Tb1 N3 C29 85.7(5) . . . . ?
O3 Tb1 N3 C29 26.9(5) . . . . ?
O1 Tb1 N3 C29 -121.1(5) . . . . ?
O9 Tb1 N3 C29 -16.3(6) . . . . ?
N2 Tb1 N3 C29 108.3(5) . . . . ?
N1 Tb1 N3 C29 167.5(5) . . . . ?
N4 Tb1 N3 C29 -133.7(5) . . . . ?
O4 Tb1 N3 C4 177.4(6) . . . . ?
O2 Tb1 N3 C4 -33.9(6) . . . . ?
O3 Tb1 N3 C4 -92.6(5) . . . . ?
O1 Tb1 N3 C4 119.4(5) . . . . ?
O9 Tb1 N3 C4 -135.9(5) . . . . ?
N2 Tb1 N3 C4 -11.2(5) . . . . ?
N1 Tb1 N3 C4 47.9(5) . . . . ?
N4 Tb1 N3 C4 106.7(5) . . . . ?
O4 Tb1 N3 C5 55.4(5) . . . . ?
O2 Tb1 N3 C5 -155.8(4) . . . . ?
O3 Tb1 N3 C5 145.5(5) . . . . ?
O1 Tb1 N3 C5 -2.6(6) . . . . ?
O9 Tb1 N3 C5 102.2(5) . . . . ?
N2 Tb1 N3 C5 -133.1(5) . . . . ?
N1 Tb1 N3 C5 -74.0(5) . . . . ?
N4 Tb1 N3 C5 -15.2(5) . . . . ?
O4 Tb1 N4 C6 -93.3(5) . . . . ?
O2 Tb1 N4 C6 117.8(5) . . . . ?
O3 Tb1 N4 C6 -38.5(6) . . . . ?
O1 Tb1 N4 C6 174.4(5) . . . . ?
O9 Tb1 N4 C6 -136.4(5) . . . . ?
N3 Tb1 N4 C6 -14.0(5) . . . . ?
N2 Tb1 N4 C6 44.9(5) . . . . ?
N1 Tb1 N4 C6 104.0(5) . . . . ?
O4 Tb1 N4 C7 145.8(6) . . . . ?
O2 Tb1 N4 C7 -3.1(7) . . . . ?
O3 Tb1 N4 C7 -159.4(5) . . . . ?
O1 Tb1 N4 C7 53.4(5) . . . . ?
O9 Tb1 N4 C7 102.7(5) . . . . ?
N3 Tb1 N4 C7 -134.9(6) . . . . ?
N2 Tb1 N4 C7 -76.0(5) . . . . ?
N1 Tb1 N4 C7 -16.9(5) . . . . ?
O4 Tb1 N4 C39 27.1(5) . . . . ?
O2 Tb1 N4 C39 -121.9(5) . . . . ?
O3 Tb1 N4 C39 81.9(5) . . . . ?
O1 Tb1 N4 C39 -65.3(5) . . . . ?
O9 Tb1 N4 C39 -16.1(6) . . . . ?
N3 Tb1 N4 C39 106.3(5) . . . . ?
N2 Tb1 N4 C39 165.3(5) . . . . ?
N1 Tb1 N4 C39 -135.7(5) . . . . ?
C9 N1 C1 C2 160.3(7) . . . . ?
C8 N1 C1 C2 -80.0(8) . . . . ?
Tb1 N1 C1 C2 42.5(7) . . . . ?
C19 N2 C2 C1 -75.4(8) . . . . ?
C3 N2 C2 C1 165.8(7) . . . . ?
Tb1 N2 C2 C1 42.9(8) . . . . ?
N1 C1 C2 N2 -59.1(9) . . . . ?
C19 N2 C3 C4 162.3(6) . . . . ?
C2 N2 C3 C4 -78.3(8) . . . . ?
Tb1 N2 C3 C4 43.9(7) . . . . ?
C29 N3 C4 C3 -80.5(8) . . . . ?
C5 N3 C4 C3 162.3(6) . . . . ?
Tb1 N3 C4 C3 38.2(8) . . . . ?
N2 C3 C4 N3 -55.8(9) . . . . ?
C29 N3 C5 C6 160.7(7) . . . . ?
C4 N3 C5 C6 -81.8(8) . . . . ?
Tb1 N3 C5 C6 42.9(8) . . . . ?
C7 N4 C6 C5 165.5(7) . . . . ?
C39 N4 C6 C5 -75.3(8) . . . . ?
Tb1 N4 C6 C5 43.3(8) . . . . ?
N3 C5 C6 N4 -59.5(9) . . . . ?
C6 N4 C7 C8 -77.5(8) . . . . ?
C39 N4 C7 C8 162.1(7) . . . . ?
Tb1 N4 C7 C8 44.0(8) . . . . ?
C9 N1 C8 C7 -78.6(8) . . . . ?
C1 N1 C8 C7 162.9(7) . . . . ?
Tb1 N1 C8 C7 40.5(8) . . . . ?
N4 C7 C8 N1 -58.6(9) . . . . ?
C8 N1 C9 C10 84.6(8) . . . . ?
C1 N1 C9 C10 -157.0(7) . . . . ?
Tb1 N1 C9 C10 -36.9(7) . . . . ?
Tb1 O1 C10 N5 -173.2(6) . . . . ?
Tb1 O1 C10 C9 6.7(10) . . . . ?
C11 N5 C10 O1 -1.4(13) . . . . ?
C11 N5 C10 C9 178.7(8) . . . . ?
N1 C9 C10 O1 23.8(11) . . . . ?
N1 C9 C10 N5 -156.4(7) . . . . ?
C10 N5 C11 C12 -73.1(10) . . . . ?
N5 C11 C12 O5 4.3(11) . . . . ?
N5 C11 C12 C13 -175.8(7) . . . . ?
O5 C12 C13 C18 -171.0(8) . . . . ?
C11 C12 C13 C18 9.0(12) . . . . ?
O5 C12 C13 C14 7.6(12) . . . . ?
C11 C12 C13 C14 -172.3(7) . . . . ?
C18 C13 C14 C15 3.4(12) . . . . ?
C12 C13 C14 C15 -175.2(7) . . . . ?
C13 C14 C15 C16 -2.6(13) . . . . ?
C14 C15 C16 C17 0.7(13) . . . . ?
C15 C16 C17 C18 0.3(14) . . . . ?
C14 C13 C18 C17 -2.4(13) . . . . ?
C12 C13 C18 C17 176.2(8) . . . . ?
C16 C17 C18 C13 0.6(14) . . . . ?
C3 N2 C19 C20 -156.1(6) . . . . ?
C2 N2 C19 C20 85.5(8) . . . . ?
Tb1 N2 C19 C20 -34.9(7) . . . . ?
Tb1 O2 C20 N6 -178.4(5) . . . . ?
Tb1 O2 C20 C19 0.7(9) . . . . ?
C21 N6 C20 O2 5.5(11) . . . . ?
C21 N6 C20 C19 -173.6(7) . . . . ?
N2 C19 C20 O2 26.1(9) . . . . ?
N2 C19 C20 N6 -154.8(7) . . . . ?
C20 N6 C21 C22 165.6(7) . . . . ?
N6 C21 C22 O6 8.1(10) . . . . ?
N6 C21 C22 C23 -172.5(7) . . . . ?
O6 C22 C23 C28 6.6(12) . . . . ?
C21 C22 C23 C28 -172.8(7) . . . . ?
O6 C22 C23 C24 -171.9(8) . . . . ?
C21 C22 C23 C24 8.7(11) . . . . ?
C28 C23 C24 C25 -1.7(12) . . . . ?
C22 C23 C24 C25 176.8(8) . . . . ?
C23 C24 C25 C26 0.8(13) . . . . ?
C24 C25 C26 C27 0.1(14) . . . . ?
C25 C26 C27 C28 0.0(14) . . . . ?
C24 C23 C28 C27 1.8(13) . . . . ?
C22 C23 C28 C27 -176.7(8) . . . . ?
C26 C27 C28 C23 -1.0(14) . . . . ?
C4 N3 C29 C30 84.5(8) . . . . ?
C5 N3 C29 C30 -158.5(7) . . . . ?
Tb1 N3 C29 C30 -37.7(8) . . . . ?
Tb1 O3 C30 N7 179.7(6) . . . . ?
Tb1 O3 C30 C29 -3.1(10) . . . . ?
C31 N7 C30 O3 1.5(13) . . . . ?
C31 N7 C30 C29 -175.8(7) . . . . ?
N3 C29 C30 O3 30.4(11) . . . . ?
N3 C29 C30 N7 -152.2(7) . . . . ?
C30 N7 C31 C32 -79.2(11) . . . . ?
N7 C31 C32 O7 16.7(12) . . . . ?
N7 C31 C32 C33 -168.6(8) . . . . ?
O7 C32 C33 C38 -173.4(9) . . . . ?
C31 C32 C33 C38 11.9(13) . . . . ?
O7 C32 C33 C34 3.6(13) . . . . ?
C31 C32 C33 C34 -171.2(8) . . . . ?
C38 C33 C34 C35 -1.8(15) . . . . ?
C32 C33 C34 C35 -178.8(9) . . . . ?
C33 C34 C35 C36 2.5(16) . . . . ?
C34 C35 C36 C37 -1.6(18) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C36 C37 C38 C33 1.1(18) . . . . ?
C34 C33 C38 C37 -0.1(16) . . . . ?
C32 C33 C38 C37 176.8(10) . . . . ?
C6 N4 C39 C40 86.9(8) . . . . ?
C7 N4 C39 C40 -153.5(7) . . . . ?
Tb1 N4 C39 C40 -33.2(7) . . . . ?
Tb1 O4 C40 N8 -170.8(6) . . . . ?
Tb1 O4 C40 C39 7.0(11) . . . . ?
C41 N8 C40 O4 4.1(13) . . . . ?
C41 N8 C40 C39 -173.8(8) . . . . ?
N4 C39 C40 O4 21.3(11) . . . . ?
N4 C39 C40 N8 -160.9(7) . . . . ?
C40 N8 C41 C42 75.2(11) . . . . ?
N8 C41 C42 O8 -11.6(13) . . . . ?
N8 C41 C42 C43 167.7(7) . . . . ?
O8 C42 C43 C44 -168.6(9) . . . . ?
C41 C42 C43 C44 12.1(13) . . . . ?
O8 C42 C43 C48 11.1(14) . . . . ?
C41 C42 C43 C48 -168.1(9) . . . . ?
C48 C43 C44 C45 1.3(13) . . . . ?
C42 C43 C44 C45 -178.9(9) . . . . ?
C43 C44 C45 C46 -0.5(15) . . . . ?
C44 C45 C46 C47 -0.8(15) . . . . ?
C45 C46 C47 C48 1.3(15) . . . . ?
C46 C47 C48 C43 -0.5(14) . . . . ?
C44 C43 C48 C47 -0.8(14) . . . . ?
C42 C43 C48 C47 179.4(9) . . . . ?
O10 S1 C49 F3 172.0(8) . . . . ?
O11 S1 C49 F3 -67.4(9) . . . . ?
O12 S1 C49 F3 52.9(9) . . . . ?
O10 S1 C49 F2 52.5(8) . . . . ?
O11 S1 C49 F2 173.1(7) . . . . ?
O12 S1 C49 F2 -66.6(7) . . . . ?
O10 S1 C49 F1 -67.8(8) . . . . ?
O11 S1 C49 F1 52.8(8) . . . . ?
O12 S1 C49 F1 173.1(7) . . . . ?
O14 S2 C50 F6 -179.6(10) . . . . ?
O15 S2 C50 F6 -59.7(11) . . . . ?
O13 S2 C50 F6 61.2(11) . . . . ?
O14 S2 C50 F5 57.6(9) . . . . ?
O15 S2 C50 F5 177.5(8) . . . . ?
O13 S2 C50 F5 -61.6(10) . . . . ?
O14 S2 C50 F4 -60.8(11) . . . . ?
O15 S2 C50 F4 59.0(11) . . . . ?
O13 S2 C50 F4 180.0(9) . . . . ?
O16 S3 C51 F7 64.5(9) . . . . ?
O17 S3 C51 F7 -56.1(9) . . . . ?
O18 S3 C51 F7 -176.5(7) . . . . ?
O16 S3 C51 F8 -63.0(10) . . . . ?
O17 S3 C51 F8 176.4(9) . . . . ?
O18 S3 C51 F8 56.0(10) . . . . ?
O16 S3 C51 F9 -170.6(9) . . . . ?
O17 S3 C51 F9 68.9(10) . . . . ?
O18 S3 C51 F9 -51.5(10) . . . . ?
