#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/65/4316592.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_4316592
loop_
_publ_author_name
'Ana de Bettencourt-Dias'
'Patrick S. Barber'
'Subha Viswanathan'
'Daniel T. de Lill'
'Alexandra Rollett'
'George Ling'
'Sultan Altun'
_publ_contact_author_address
;Department of Chemistry
University of Nevada, Reno
Reno, NV 89557-0216
;
_publ_contact_author_email       abd@unr.edu
_publ_contact_author_fax         1(775)7846804
_publ_contact_author_name        'Ana de Bettencourt-Dias'
_publ_contact_author_phone       1(775)6828421
_publ_section_title
;
 Para-Derivatized Pybox Ligands As Sensitizers in Highly Luminescent
 Ln(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8848
_journal_page_last               8861
_journal_paper_doi               10.1021/ic101034y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C42 H42 F9 N12 O15 S3 Tb'
_chemical_formula_weight         1380.98
_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                100.2520(10)
_cell_angle_beta                 100.9430(10)
_cell_angle_gamma                113.0490(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3478(2)
_cell_length_b                   15.0017(2)
_cell_length_c                   16.1476(4)
_cell_measurement_reflns_used    9377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.32
_cell_volume                     2594.80(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND(Brandenburg, 1999)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83135
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.7655
_exptl_absorpt_correction_T_min  0.6006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         15016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0281P)²+2.0764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                14597
_reflns_number_total             15016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101034y_si_002_1.cif
_cod_data_source_block           abd011p1_121907
_cod_original_cell_volume        2594.80(8)
_cod_database_code               4316592
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 0.961523(6) 0.272094(5) 0.179110(4) 0.00898(2) Uani 1 1 d . . .
O1 O 0.57661(10) 0.26059(9) 0.10506(8) 0.0172(2) Uani 1 1 d . . .
O2 O 1.19543(10) 0.61290(8) 0.31536(8) 0.0175(2) Uani 1 1 d . . .
O3 O 1.30097(10) 0.21970(9) 0.27619(8) 0.0171(2) Uani 1 1 d . . .
O4 O 1.04389(10) 0.38643(9) -0.05845(7) 0.0153(2) Uani 1 1 d . . .
O5 O 0.80915(11) -0.05510(8) 0.00395(8) 0.0179(2) Uani 1 1 d . . .
O6 O 0.84673(12) 0.20908(9) 0.42568(8) 0.0192(2) Uani 1 1 d . . .
N1 N 0.73566(11) 0.22006(9) 0.12223(9) 0.0132(2) Uani 1 1 d . . .
N2 N 0.89676(11) 0.41294(9) 0.20584(8) 0.0116(2) Uani 1 1 d . . .
N3 N 1.13267(11) 0.44571(9) 0.25960(8) 0.0126(2) Uani 1 1 d . . .
N4 N 0.90188(12) 0.11467(9) 0.05777(8) 0.0130(2) Uani 1 1 d . . .
N5 N 0.84764(11) 0.10443(9) 0.21012(8) 0.0120(2) Uani 1 1 d . . .
N6 N 0.91997(12) 0.28468(10) 0.32583(8) 0.0132(2) Uani 1 1 d . . .
N8 N 1.14325(11) 0.29748(9) 0.11749(8) 0.0112(2) Uani 1 1 d . . .
N9 N 0.95529(11) 0.33119(9) 0.04404(8) 0.0123(2) Uani 1 1 d . . .
N20 N 1.11998(12) 0.22858(9) 0.25855(8) 0.0126(2) Uani 1 1 d . . .
C1 C 0.86388(14) 0.35190(12) -0.01260(10) 0.0146(3) Uani 1 1 d . . .
H1A H 0.8508 0.4071 0.0208 0.017 Uiso 1 1 calc R . .
H1B H 0.7842 0.2909 -0.0374 0.017 Uiso 1 1 calc R . .
C2 C 0.92120(14) 0.38295(12) -0.08554(10) 0.0151(3) Uani 1 1 d . . .
H2A H 0.8720 0.3328 -0.1432 0.018 Uiso 1 1 calc R . .
H2B H 0.9274 0.4498 -0.0894 0.018 Uiso 1 1 calc R . .
C3 C 1.04619(13) 0.35116(10) 0.01136(10) 0.0117(2) Uani 1 1 d . . .
C4 C 1.15204(13) 0.33271(11) 0.04728(10) 0.0119(2) Uani 1 1 d . . .
C5 C 1.24857(14) 0.34677(11) 0.01067(10) 0.0149(3) Uani 1 1 d . . .
H5 H 1.2512 0.3712 -0.0397 0.018 Uiso 1 1 calc R . .
C6 C 1.34141(14) 0.32404(12) 0.04999(11) 0.0163(3) Uani 1 1 d . . .
H6 H 1.4088 0.3326 0.0267 0.020 Uiso 1 1 calc R . .
C7 C 1.33464(13) 0.28863(11) 0.12370(10) 0.0147(3) Uani 1 1 d . . .
H7 H 1.3972 0.2732 0.1520 0.018 Uiso 1 1 calc R . .
C8 C 1.23360(13) 0.27643(10) 0.15489(10) 0.0119(2) Uani 1 1 d . . .
C9 C 1.21511(13) 0.24041(11) 0.23238(10) 0.0127(2) Uani 1 1 d . . .
C10 C 1.26301(15) 0.19581(13) 0.35352(11) 0.0194(3) Uani 1 1 d . . .
H10A H 1.3193 0.2493 0.4079 0.023 Uiso 1 1 calc R . .
H10B H 1.2615 0.1306 0.3589 0.023 Uiso 1 1 calc R . .
C11 C 1.13358(15) 0.18997(12) 0.33622(10) 0.0160(3) Uani 1 1 d . . .
H11A H 1.0707 0.1196 0.3236 0.019 Uiso 1 1 calc R . .
H11B H 1.1263 0.2325 0.3873 0.019 Uiso 1 1 calc R . .
C12 C 1.26805(14) 0.48805(12) 0.29614(11) 0.0161(3) Uani 1 1 d . . .
H12A H 1.3067 0.4772 0.2493 0.019 Uiso 1 1 calc R . .
H12B H 1.2896 0.4567 0.3417 0.019 Uiso 1 1 calc R . .
C13 C 1.30934(14) 0.60086(12) 0.33601(11) 0.0188(3) Uani 1 1 d . . .
H13A H 1.3469 0.6209 0.4003 0.023 Uiso 1 1 calc R . .
H13B H 1.3696 0.6421 0.3092 0.023 Uiso 1 1 calc R . .
C14 C 1.10652(13) 0.52063(11) 0.27391(10) 0.0128(2) Uani 1 1 d . . .
C15 C 0.98009(13) 0.50913(11) 0.24508(10) 0.0124(2) Uani 1 1 d . . .
C16 C 0.95011(15) 0.58948(11) 0.25485(10) 0.0155(3) Uani 1 1 d . . .
H16 H 1.0115 0.6566 0.2828 0.019 Uiso 1 1 calc R . .
C17 C 0.82780(15) 0.56934(12) 0.22271(11) 0.0169(3) Uani 1 1 d . . .
H17 H 0.8044 0.6229 0.2279 0.020 Uiso 1 1 calc R . .
C18 C 0.74017(14) 0.47047(12) 0.18305(10) 0.0154(3) Uani 1 1 d . . .
H18 H 0.6559 0.4549 0.1611 0.019 Uiso 1 1 calc R . .
C19 C 0.77909(13) 0.39480(11) 0.17632(10) 0.0122(2) Uani 1 1 d . . .
C20 C 0.69631(13) 0.28746(11) 0.13346(10) 0.0130(3) Uani 1 1 d . . .
C21 C 0.52014(14) 0.15260(12) 0.05901(12) 0.0200(3) Uani 1 1 d . . .
H21A H 0.4889 0.1408 -0.0051 0.024 Uiso 1 1 calc R . .
H21B H 0.4515 0.1142 0.0810 0.024 Uiso 1 1 calc R . .
C22 C 0.62520(14) 0.12229(12) 0.08006(12) 0.0180(3) Uani 1 1 d . . .
H22A H 0.6120 0.0792 0.1206 0.022 Uiso 1 1 calc R . .
H22B H 0.6328 0.0855 0.0258 0.022 Uiso 1 1 calc R . .
C23 C 0.94240(16) 0.36888(12) 0.40110(10) 0.0179(3) Uani 1 1 d . . .
H23A H 0.8891 0.4020 0.3856 0.022 Uiso 1 1 calc R . .
H23B H 1.0293 0.4199 0.4202 0.022 Uiso 1 1 calc R . .
C24 C 0.91017(17) 0.31734(12) 0.47299(11) 0.0202(3) Uani 1 1 d . . .
H24A H 0.9852 0.3329 0.5194 0.024 Uiso 1 1 calc R . .
H24B H 0.8557 0.3389 0.5000 0.024 Uiso 1 1 calc R . .
C25 C 0.86509(14) 0.20354(12) 0.34664(10) 0.0142(3) Uani 1 1 d . . .
C26 C 0.82030(14) 0.10254(11) 0.28620(10) 0.0142(3) Uani 1 1 d . . .
C27 C 0.75455(16) 0.01334(12) 0.30559(11) 0.0192(3) Uani 1 1 d . . .
H27 H 0.7368 0.0146 0.3604 0.023 Uiso 1 1 calc R . .
C28 C 0.71590(16) -0.07716(12) 0.24269(12) 0.0215(3) Uani 1 1 d . . .
H28 H 0.6702 -0.1392 0.2537 0.026 Uiso 1 1 calc R . .
C29 C 0.74432(15) -0.07664(12) 0.16341(11) 0.0178(3) Uani 1 1 d . . .
H29 H 0.7193 -0.1378 0.1196 0.021 Uiso 1 1 calc R . .
C30 C 0.81038(13) 0.01603(11) 0.15033(10) 0.0133(3) Uani 1 1 d . . .
C31 C 0.84354(13) 0.02802(11) 0.06893(10) 0.0131(3) Uani 1 1 d . . .
C32 C 0.84754(16) -0.01934(12) -0.06973(11) 0.0179(3) Uani 1 1 d . . .
H32A H 0.7754 -0.0393 -0.1205 0.021 Uiso 1 1 calc R . .
H32B H 0.9027 -0.0468 -0.0886 0.021 Uiso 1 1 calc R . .
C33 C 0.91543(15) 0.09599(12) -0.03206(10) 0.0168(3) Uani 1 1 d . . .
H33A H 1.0031 0.1212 -0.0303 0.020 Uiso 1 1 calc R . .
H33B H 0.8777 0.1293 -0.0677 0.020 Uiso 1 1 calc R . .
S3 S 0.40643(3) 0.63005(3) 0.09472(3) 0.01609(7) Uani 1 1 d . . .
F10 F 0.63522(10) 0.66008(10) 0.14747(8) 0.0293(2) Uani 1 1 d . . .
F11 F 0.55429(10) 0.67743(8) 0.25218(7) 0.0227(2) Uani 1 1 d . . .
F12 F 0.50544(10) 0.52884(8) 0.17243(8) 0.0259(2) Uani 1 1 d . . .
O22 O 0.45329(13) 0.73680(10) 0.10362(9) 0.0267(3) Uani 1 1 d . . .
O23 O 0.39583(12) 0.56948(10) 0.01119(8) 0.0247(3) Uani 1 1 d . . .
O24 O 0.30430(11) 0.58840(11) 0.13004(9) 0.0244(3) Uani 1 1 d . . .
C70 C 0.53136(14) 0.62330(12) 0.17030(11) 0.0162(3) Uani 1 1 d . . .
S6 S 0.73448(4) 0.51858(4) 0.45643(3) 0.02384(8) Uani 1 1 d . . .
F4 F 0.55532(15) 0.54560(14) 0.36758(14) 0.0668(6) Uani 1 1 d . . .
F5 F 0.49622(12) 0.42325(11) 0.42548(10) 0.0437(3) Uani 1 1 d . . .
F6 F 0.55833(15) 0.40607(15) 0.31113(10) 0.0633(5) Uani 1 1 d . . .
O19 O 0.80897(15) 0.55256(16) 0.39994(11) 0.0498(5) Uani 1 1 d . . .
O20 O 0.73710(18) 0.43221(14) 0.48162(13) 0.0448(4) Uani 1 1 d . . .
O21 O 0.74358(14) 0.59684(11) 0.52686(10) 0.0331(3) Uani 1 1 d . . .
C68 C 0.57828(19) 0.47118(17) 0.38655(14) 0.0338(4) Uani 1 1 d . . .
S12 S 0.02889(4) 0.87105(3) 0.24285(3) 0.01993(8) Uani 1 1 d . . .
F13 F 0.07149(16) 0.97478(10) 0.40511(9) 0.0427(3) Uani 1 1 d . . .
F14 F 0.08596(17) 0.83495(10) 0.39441(9) 0.0482(4) Uani 1 1 d . . .
F15 F 0.23011(13) 0.96365(10) 0.37614(10) 0.0444(3) Uani 1 1 d . . .
O25 O -0.09711(13) 0.81222(11) 0.23924(11) 0.0317(3) Uani 1 1 d . . .
O26 O 0.05397(14) 0.96424(10) 0.21955(9) 0.0262(3) Uani 1 1 d . . .
O27 O 0.08887(14) 0.81419(10) 0.20815(10) 0.0289(3) Uani 1 1 d . . .
C71 C 0.1081(2) 0.91321(14) 0.36031(13) 0.0310(4) Uani 1 1 d . . .
N19 N 0.3734(3) 0.1498(2) 0.56755(15) 0.0531(6) Uani 1 1 d . . .
C72 C 0.2964(2) 0.17358(18) 0.57094(14) 0.0396(5) Uani 1 1 d . . .
C73 C 0.1980(3) 0.20350(19) 0.57623(16) 0.0429(5) Uani 1 1 d . . .
H73A H 0.1863 0.2072 0.6349 0.064 Uiso 1 1 calc R . .
H73B H 0.1216 0.1536 0.5320 0.064 Uiso 1 1 calc R . .
H73C H 0.2201 0.2697 0.5653 0.064 Uiso 1 1 calc R . .
N21 N 0.3723(2) 0.94292(16) 0.13311(16) 0.0434(5) Uani 1 1 d . . .
C91 C 0.37774(19) 0.90606(16) 0.18810(15) 0.0318(4) Uani 1 1 d . . .
C92 C 0.3837(2) 0.8566(2) 0.25815(16) 0.0397(5) Uani 1 1 d . . .
H92A H 0.3135 0.8473 0.2815 0.060 Uiso 1 1 calc R . .
H92B H 0.4603 0.8986 0.3053 0.060 Uiso 1 1 calc R . .
H92C H 0.3812 0.7907 0.2345 0.060 Uiso 1 1 calc R . .
N50 N 0.5938(2) 0.1799(2) 0.27614(16) 0.0579(7) Uani 1 1 d . . .
C93 C 0.5770(2) 0.1806(2) 0.34239(18) 0.0434(5) Uani 1 1 d . . .
C94 C 0.5570(3) 0.1801(3) 0.4279(2) 0.0567(7) Uani 1 1 d . . .
H94A H 0.4826 0.1197 0.4221 0.085 Uiso 1 1 calc R . .
H94B H 0.5472 0.2404 0.4519 0.085 Uiso 1 1 calc R . .
H94C H 0.6276 0.1801 0.4676 0.085 Uiso 1 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'
F F 0.0171 0.0103 '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'
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
N9 Tb1 N20 128.16(4) . . ?
N9 Tb1 N6 147.10(4) . . ?
N20 Tb1 N6 79.77(4) . . ?
N9 Tb1 N1 79.48(4) . . ?
N20 Tb1 N1 145.17(4) . . ?
N6 Tb1 N1 83.78(4) . . ?
N9 Tb1 N3 86.76(4) . . ?
N20 Tb1 N3 78.99(4) . . ?
N6 Tb1 N3 81.94(4) . . ?
N1 Tb1 N3 128.75(4) . . ?
N9 Tb1 N4 76.45(4) . . ?
N20 Tb1 N4 86.13(4) . . ?
N6 Tb1 N4 128.25(4) . . ?
N1 Tb1 N4 80.31(4) . . ?
N3 Tb1 N4 143.33(4) . . ?
N9 Tb1 N2 73.82(4) . . ?
N20 Tb1 N2 136.74(4) . . ?
N6 Tb1 N2 73.43(4) . . ?
N1 Tb1 N2 64.46(4) . . ?
N3 Tb1 N2 64.29(4) . . ?
N4 Tb1 N2 137.09(4) . . ?
N9 Tb1 N8 63.98(4) . . ?
N20 Tb1 N8 64.21(4) . . ?
N6 Tb1 N8 138.18(4) . . ?
N1 Tb1 N8 138.03(4) . . ?
N3 Tb1 N8 71.36(4) . . ?
N4 Tb1 N8 71.99(4) . . ?
N2 Tb1 N8 119.19(4) . . ?
N9 Tb1 N5 134.16(4) . . ?
N20 Tb1 N5 72.75(4) . . ?
N6 Tb1 N5 64.46(4) . . ?
N1 Tb1 N5 72.47(4) . . ?
N3 Tb1 N5 139.00(4) . . ?
N4 Tb1 N5 63.79(4) . . ?
N2 Tb1 N5 121.78(4) . . ?
N8 Tb1 N5 119.03(4) . . ?
C20 O1 C21 105.52(12) . . ?
C14 O2 C13 105.52(12) . . ?
C9 O3 C10 105.28(12) . . ?
C3 O4 C2 105.61(11) . . ?
C31 O5 C32 105.71(11) . . ?
C25 O6 C24 105.18(12) . . ?
C20 N1 C22 106.14(12) . . ?
C20 N1 Tb1 118.93(10) . . ?
C22 N1 Tb1 134.80(9) . . ?
C19 N2 C15 117.75(13) . . ?
C19 N2 Tb1 120.95(9) . . ?
C15 N2 Tb1 121.18(9) . . ?
C14 N3 C12 106.05(12) . . ?
C14 N3 Tb1 118.91(10) . . ?
C12 N3 Tb1 135.01(9) . . ?
C31 N4 C33 106.60(12) . . ?
C31 N4 Tb1 119.30(10) . . ?
C33 N4 Tb1 134.06(9) . . ?
C26 N5 C30 118.05(13) . . ?
C26 N5 Tb1 120.42(10) . . ?
C30 N5 Tb1 121.50(10) . . ?
C25 N6 C23 105.99(13) . . ?
C25 N6 Tb1 119.04(10) . . ?
C23 N6 Tb1 134.97(10) . . ?
C4 N8 C8 117.94(13) . . ?
C4 N8 Tb1 121.21(9) . . ?
C8 N8 Tb1 120.85(10) . . ?
C3 N9 C1 106.38(12) . . ?
C3 N9 Tb1 120.12(10) . . ?
C1 N9 Tb1 133.50(9) . . ?
C9 N20 C11 106.23(12) . . ?
C9 N20 Tb1 119.69(10) . . ?
C11 N20 Tb1 134.07(9) . . ?
N9 C1 C2 104.11(12) . . ?
N9 C1 H1A 110.9 . . ?
C2 C1 H1A 110.9 . . ?
N9 C1 H1B 110.9 . . ?
C2 C1 H1B 110.9 . . ?
H1A C1 H1B 109.0 . . ?
O4 C2 C1 103.95(11) . . ?
O4 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
O4 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N9 C3 O4 119.52(13) . . ?
N9 C3 C4 121.79(13) . . ?
O4 C3 C4 118.65(13) . . ?
N8 C4 C5 123.36(13) . . ?
N8 C4 C3 112.71(12) . . ?
C5 C4 C3 123.90(13) . . ?
C4 C5 C6 118.01(14) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C7 C6 C5 119.42(14) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 118.11(14) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N8 C8 C7 123.15(14) . . ?
N8 C8 C9 112.96(13) . . ?
C7 C8 C9 123.89(13) . . ?
N20 C9 O3 119.59(14) . . ?
N20 C9 C8 122.26(13) . . ?
O3 C9 C8 118.15(13) . . ?
O3 C10 C11 104.05(12) . . ?
O3 C10 H10A 110.9 . . ?
C11 C10 H10A 110.9 . . ?
O3 C10 H10B 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 109.0 . . ?
N20 C11 C10 103.87(12) . . ?
N20 C11 H11A 111.0 . . ?
C10 C11 H11A 111.0 . . ?
N20 C11 H11B 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
N3 C12 C13 104.25(12) . . ?
N3 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
N3 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
O2 C13 C12 104.21(12) . . ?
O2 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
O2 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
N3 C14 O2 119.91(14) . . ?
N3 C14 C15 122.30(13) . . ?
O2 C14 C15 117.79(13) . . ?
N2 C15 C16 123.19(14) . . ?
N2 C15 C14 113.24(12) . . ?
C16 C15 C14 123.54(14) . . ?
C15 C16 C17 118.23(14) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 119.47(14) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 118.13(14) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
N2 C19 C18 123.21(14) . . ?
N2 C19 C20 113.16(12) . . ?
C18 C19 C20 123.60(13) . . ?
N1 C20 O1 119.52(14) . . ?
N1 C20 C19 122.42(13) . . ?
O1 C20 C19 118.06(13) . . ?
O1 C21 C22 103.98(12) . . ?
O1 C21 H21A 111.0 . . ?
C22 C21 H21A 111.0 . . ?
O1 C21 H21B 111.0 . . ?
C22 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
N1 C22 C21 103.78(12) . . ?
N1 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
N1 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
N6 C23 C24 103.76(12) . . ?
N6 C23 H23A 111.0 . . ?
C24 C23 H23A 111.0 . . ?
N6 C23 H23B 111.0 . . ?
C24 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
O6 C24 C23 103.71(12) . . ?
O6 C24 H24A 111.0 . . ?
C23 C24 H24A 111.0 . . ?
O6 C24 H24B 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
N6 C25 O6 119.71(14) . . ?
N6 C25 C26 122.56(14) . . ?
O6 C25 C26 117.73(13) . . ?
N5 C26 C27 122.99(15) . . ?
N5 C26 C25 113.46(13) . . ?
C27 C26 C25 123.55(14) . . ?
C28 C27 C26 118.12(15) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 119.67(15) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 117.92(15) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
N5 C30 C29 123.26(14) . . ?
N5 C30 C31 112.93(13) . . ?
C29 C30 C31 123.79(14) . . ?
N4 C31 O5 119.32(14) . . ?
N4 C31 C30 122.47(13) . . ?
O5 C31 C30 118.20(13) . . ?
O5 C32 C33 103.99(12) . . ?
O5 C32 H32A 111.0 . . ?
C33 C32 H32A 111.0 . . ?
O5 C32 H32B 111.0 . . ?
C33 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
N4 C33 C32 104.23(12) . . ?
N4 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
N4 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
O23 S3 O22 115.04(8) . . ?
O23 S3 O24 115.18(8) . . ?
O22 S3 O24 115.29(9) . . ?
O23 S3 C70 103.54(8) . . ?
O22 S3 C70 102.28(8) . . ?
O24 S3 C70 102.87(7) . . ?
F12 C70 F10 108.05(13) . . ?
F12 C70 F11 107.32(13) . . ?
F10 C70 F11 107.08(13) . . ?
F12 C70 S3 111.89(11) . . ?
F10 C70 S3 111.03(11) . . ?
F11 C70 S3 111.25(11) . . ?
O19 S6 O21 115.11(11) . . ?
O19 S6 O20 114.52(13) . . ?
O21 S6 O20 114.42(10) . . ?
O19 S6 C68 103.66(10) . . ?
O21 S6 C68 103.22(10) . . ?
O20 S6 C68 103.78(11) . . ?
F4 C68 F5 107.6(2) . . ?
F4 C68 F6 107.8(2) . . ?
F5 C68 F6 107.13(18) . . ?
F4 C68 S6 111.27(15) . . ?
F5 C68 S6 111.29(15) . . ?
F6 C68 S6 111.53(17) . . ?
O27 S12 O25 115.26(9) . . ?
O27 S12 O26 115.24(9) . . ?
O25 S12 O26 115.25(9) . . ?
O27 S12 C71 102.00(10) . . ?
O25 S12 C71 102.99(10) . . ?
O26 S12 C71 103.36(8) . . ?
F14 C71 F13 107.06(18) . . ?
F14 C71 F15 107.85(18) . . ?
F13 C71 F15 107.23(17) . . ?
F14 C71 S12 111.14(14) . . ?
F13 C71 S12 111.78(15) . . ?
F15 C71 S12 111.54(15) . . ?
N19 C72 C73 179.3(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N21 C91 C92 179.0(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N50 C93 C94 178.6(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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 N9 2.4953(12) . ?
Tb1 N20 2.4990(12) . ?
Tb1 N6 2.5080(13) . ?
Tb1 N1 2.5097(12) . ?
Tb1 N3 2.5261(13) . ?
Tb1 N4 2.5302(13) . ?
Tb1 N2 2.5337(12) . ?
Tb1 N8 2.5462(12) . ?
Tb1 N5 2.5497(12) . ?
O1 C20 1.3296(17) . ?
O1 C21 1.467(2) . ?
O2 C14 1.3306(18) . ?
O2 C13 1.4712(19) . ?
O3 C9 1.3313(17) . ?
O3 C10 1.469(2) . ?
O4 C3 1.3279(17) . ?
O4 C2 1.4723(18) . ?
O5 C31 1.3366(18) . ?
O5 C32 1.4733(19) . ?
O6 C25 1.3320(18) . ?
O6 C24 1.473(2) . ?
N1 C20 1.2823(19) . ?
N1 C22 1.4835(19) . ?
N2 C19 1.3393(18) . ?
N2 C15 1.3442(19) . ?
N3 C14 1.2810(19) . ?
N3 C12 1.4855(19) . ?
N4 C31 1.2809(19) . ?
N4 C33 1.482(2) . ?
N5 C26 1.3364(19) . ?
N5 C30 1.3418(19) . ?
N6 C25 1.2807(19) . ?
N6 C23 1.484(2) . ?
N8 C4 1.3385(19) . ?
N8 C8 1.3404(18) . ?
N9 C3 1.2830(19) . ?
N9 C1 1.4802(18) . ?
N20 C9 1.2813(19) . ?
N20 C11 1.4804(19) . ?
C1 C2 1.536(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.4744(19) . ?
C4 C5 1.389(2) . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.471(2) . ?
C10 C11 1.534(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.533(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.473(2) . ?
C15 C16 1.385(2) . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3909(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.471(2) . ?
C21 C22 1.535(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.472(2) . ?
C26 C27 1.394(2) . ?
C27 C28 1.386(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.469(2) . ?
C32 C33 1.537(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
S3 O23 1.4372(14) . ?
S3 O22 1.4426(13) . ?
S3 O24 1.4453(13) . ?
S3 C70 1.8251(16) . ?
F10 C70 1.3353(18) . ?
F11 C70 1.3354(19) . ?
F12 C70 1.3334(18) . ?
S6 O19 1.4335(16) . ?
S6 O21 1.4344(16) . ?
S6 O20 1.4356(18) . ?
S6 C68 1.820(2) . ?
F4 C68 1.326(3) . ?
F5 C68 1.331(2) . ?
F6 C68 1.331(3) . ?
S12 O27 1.4395(14) . ?
S12 O25 1.4405(15) . ?
S12 O26 1.4438(13) . ?
S12 C71 1.827(2) . ?
F13 C71 1.339(3) . ?
F14 C71 1.339(2) . ?
F15 C71 1.342(3) . ?
N19 C72 1.146(4) . ?
C72 C73 1.462(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N21 C91 1.131(3) . ?
C91 C92 1.465(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N50 C93 1.127(4) . ?
C93 C94 1.449(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139132474
