#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:29:26 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704947.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_7704947
loop_
_publ_author_name
'Vaz, Raphael C. A.'
'Esteves, Isabela O.'
'Oliveira, Willian X. C.'
'Honorato, João'
'Martins, Felipe T.'
'Marques, Lippy F.'
'Dos Santos, Guilherme L.'
'Freire, Ricardo O.'
'Jesus, Larissa T.'
'Pedroso, Emerson F.'
'Nunes, Wallace C.'
'Julve, Miguel'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Mononuclear lanthanide(III)-oxamate complexes as new photoluminescent
 field-induced single-molecule magnets: solid-state photophysical and
 magnetic properties.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16106
_journal_page_last               16124
_journal_paper_doi               10.1039/d0dt02497j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C50 H68 Cl4 N5 O16 S Tb'
_chemical_formula_weight         1327.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0302(2)
_cell_length_b                   26.3753(4)
_cell_length_c                   16.2526(2)
_cell_measurement_reflns_used    34799
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      31.7120
_cell_measurement_theta_min      2.4560
_cell_volume                     6014.16(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Shelx - CIF Tables'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            90902
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.458
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       plate
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.870
_exptl_crystal_size_mid          0.467
_exptl_crystal_size_min          0.131
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         12308
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0158P)²+11.0672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10573
_reflns_number_total             12308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02497j2.cif
_cod_data_source_block           4_Cl
_cod_depositor_comments
'Adding full bibliography for 7704941--7704948.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704947
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1770(3) 0.29032(12) 1.0187(2) 0.0436(8) Uani 1 1 d . . . . .
C2 C 0.1936(2) 0.24199(11) 0.96693(19) 0.0310(6) Uani 1 1 d . . . . .
C3 C 0.2591(2) 0.15565(12) 0.9682(2) 0.0371(7) Uani 1 1 d . . . . .
C4 C 0.2045(3) 0.13587(13) 0.9047(2) 0.0461(8) Uani 1 1 d . . . . .
H4 H 0.154742 0.155140 0.881636 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2232(3) 0.08776(15) 0.8752(3) 0.0561(10) Uani 1 1 d . . . . .
H5 H 0.185717 0.074026 0.832539 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2967(3) 0.06022(14) 0.9085(3) 0.0579(11) Uani 1 1 d . . . . .
C7 C 0.3509(3) 0.07888(14) 0.9717(3) 0.0581(11) Uani 1 1 d . . . . .
H7 H 0.400790 0.059352 0.994032 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3320(3) 0.12674(13) 1.0026(2) 0.0468(9) Uani 1 1 d . . . . .
H8 H 0.368341 0.139626 1.046663 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1898(2) 0.27618(11) 0.73709(17) 0.0303(6) Uani 1 1 d . . . . .
C10 C 0.1221(2) 0.23024(11) 0.72767(16) 0.0273(6) Uani 1 1 d . . . . .
C11 C 0.1068(2) 0.14598(12) 0.66291(19) 0.0344(7) Uani 1 1 d . . . . .
C12 C 0.1542(3) 0.11131(14) 0.6136(2) 0.0499(9) Uani 1 1 d . . . . .
H12 H 0.213411 0.119889 0.590714 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1148(3) 0.06430(15) 0.5980(3) 0.0625(12) Uani 1 1 d . . . . .
H13 H 0.146954 0.040864 0.564577 0.075 Uiso 1 1 calc R U . . .
C14 C 0.0285(3) 0.05204(14) 0.6315(3) 0.0548(10) Uani 1 1 d . . . . .
C15 C -0.0185(3) 0.08520(14) 0.6810(3) 0.0563(11) Uani 1 1 d . . . . .
H15 H -0.077327 0.076090 0.704182 0.068 Uiso 1 1 calc R U . . .
C16 C 0.0205(3) 0.13220(14) 0.6970(2) 0.0512(10) Uani 1 1 d . . . . .
H16 H -0.011749 0.155049 0.731399 0.061 Uiso 1 1 calc R U . . .
C17 C -0.1161(3) 0.28947(13) 0.7132(2) 0.0487(9) Uani 1 1 d . . . . .
C18 C -0.1464(2) 0.24592(12) 0.7715(2) 0.0339(7) Uani 1 1 d . . . . .
C19 C -0.2170(2) 0.16064(12) 0.7767(2) 0.0348(7) Uani 1 1 d . . . . .
C20 C -0.1762(3) 0.14545(13) 0.8510(2) 0.0455(8) Uani 1 1 d . . . . .
H20 H -0.132743 0.166864 0.878318 0.055 Uiso 1 1 calc R U . . .
C21 C -0.1992(3) 0.09906(14) 0.8846(2) 0.0518(9) Uani 1 1 d . . . . .
H21 H -0.171067 0.088617 0.934435 0.062 Uiso 1 1 calc R U . . .
C22 C -0.2636(3) 0.06818(14) 0.8448(2) 0.0533(10) Uani 1 1 d . . . . .
C23 C -0.3030(3) 0.08199(15) 0.7708(3) 0.0550(10) Uani 1 1 d . . . . .
H23 H -0.345564 0.060088 0.743524 0.066 Uiso 1 1 calc R U . . .
C24 C -0.2799(3) 0.12836(13) 0.7365(2) 0.0448(8) Uani 1 1 d . . . . .
H24 H -0.306820 0.138002 0.685762 0.054 Uiso 1 1 calc R U . . .
C25 C -0.1326(2) 0.29134(11) 1.01241(17) 0.0289(6) Uani 1 1 d . . . . .
C26 C -0.0760(2) 0.24101(11) 1.01957(17) 0.0267(6) Uani 1 1 d . . . . .
C27 C -0.0747(2) 0.15751(11) 1.08854(19) 0.0334(7) Uani 1 1 d . . . . .
C28 C -0.0007(3) 0.13561(13) 1.0450(2) 0.0480(9) Uani 1 1 d . . . . .
H28 H 0.031926 0.154542 1.005074 0.058 Uiso 1 1 calc R U . . .
C29 C 0.0249(3) 0.08582(14) 1.0603(3) 0.0546(10) Uani 1 1 d . . . . .
H29 H 0.075015 0.070915 1.030789 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0224(3) 0.05835(13) 1.1182(2) 0.0508(9) Uani 1 1 d . . . . .
C31 C -0.0944(3) 0.07975(14) 1.1627(3) 0.0573(11) Uani 1 1 d . . . . .
H31 H -0.125771 0.060691 1.203208 0.069 Uiso 1 1 calc R U . . .
C32 C -0.1210(3) 0.12936(13) 1.1480(2) 0.0488(9) Uani 1 1 d . . . . .
H32 H -0.170597 0.144040 1.178511 0.059 Uiso 1 1 calc R U . . .
C33 C 0.0738(4) 0.48212(14) 0.8614(3) 0.0714(13) Uani 1 1 d . . . . .
H33A H 0.095307 0.509570 0.826423 0.107 Uiso 1 1 calc R U . A 1
H33B H 0.012050 0.490582 0.884124 0.107 Uiso 1 1 calc R U . A 1
H33C H 0.119304 0.477091 0.905877 0.107 Uiso 1 1 calc R U . A 1
C34 C -0.0371(4) 0.44278(18) 0.7442(3) 0.0774(14) Uani 1 1 d . . . . .
H34A H -0.019212 0.467789 0.703332 0.116 Uiso 1 1 calc R U . B 1
H34B H -0.063022 0.413091 0.716841 0.116 Uiso 1 1 calc R U . B 1
H34C H -0.084764 0.457068 0.780383 0.116 Uiso 1 1 calc R U . B 1
N1 N 0.2425(2) 0.20439(10) 1.00251(17) 0.0376(6) Uani 1 1 d . . . . .
H1 H 0.266305 0.210276 1.051137 0.045 Uiso 1 1 calc R U . . .
N2 N 0.15158(19) 0.19338(10) 0.67819(16) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.204495 0.198957 0.652085 0.043 Uiso 1 1 calc R U . . .
N3 N -0.19461(19) 0.20734(10) 0.73832(17) 0.0386(6) Uani 1 1 d . . . . .
H3 H -0.214396 0.211268 0.687877 0.046 Uiso 1 1 calc R U . . .
N4 N -0.10804(18) 0.20741(9) 1.07426(15) 0.0324(6) Uani 1 1 d . . . . .
H4A H -0.155117 0.217397 1.104836 0.039 Uiso 1 1 calc R U . . .
N5 N -0.4674(2) 0.27534(12) 0.88002(19) 0.0539(8) Uani 1 1 d D . . . .
O1 O 0.12372(16) 0.32184(8) 0.98360(13) 0.0357(5) Uani 1 1 d . . . . .
O2 O 0.2151(3) 0.29400(11) 1.0858(2) 0.0972(14) Uani 1 1 d . . . . .
O3 O 0.16043(16) 0.24006(8) 0.89737(12) 0.0352(5) Uani 1 1 d . . . . .
O4 O 0.15421(15) 0.31277(8) 0.77584(12) 0.0315(5) Uani 1 1 d . . . . .
O5 O 0.27033(16) 0.27240(9) 0.70758(14) 0.0443(6) Uani 1 1 d . . . . .
O6 O 0.04673(14) 0.22954(8) 0.76642(12) 0.0312(5) Uani 1 1 d . . . . .
O7 O -0.06254(17) 0.32104(8) 0.74670(14) 0.0406(5) Uani 1 1 d . . . . .
O8 O -0.1435(3) 0.28849(14) 0.6411(2) 0.1026(15) Uani 1 1 d . . . . .
O9 O -0.12231(16) 0.24856(8) 0.84417(13) 0.0372(5) Uani 1 1 d . . . . .
O10 O -0.09413(14) 0.32308(7) 0.96535(12) 0.0288(4) Uani 1 1 d . . . . .
O11 O -0.20769(16) 0.29550(9) 1.05023(14) 0.0434(6) Uani 1 1 d . . . . .
O12 O -0.00631(15) 0.23435(8) 0.97488(13) 0.0337(5) Uani 1 1 d . . . . .
O13 O 0.03057(17) 0.38656(7) 0.86405(12) 0.0357(5) Uani 1 1 d D . . . .
O14 O 0.0754(3) 0.41476(11) 1.0653(2) 0.0681(8) Uani 1 1 d D . . . .
O15 O -0.1236(2) 0.42411(11) 1.0184(2) 0.0684(8) Uani 1 1 d D . . . .
O16 O -0.1888(4) 0.50320(14) 0.9105(3) 0.1024(13) Uani 1 1 d D . . . .
S1 S 0.06420(7) 0.42532(3) 0.80229(6) 0.0393(3) Uani 0.936(3) 1 d . . P C 1
S1A S -0.0181(10) 0.4285(5) 0.8321(11) 0.050(5) Uani 0.064(3) 1 d . . P C 2
Cl1 Cl 0.32181(13) 0.00007(5) 0.86966(10) 0.0987(5) Uani 1 1 d . . . . .
Cl2 Cl -0.02266(11) -0.00732(4) 0.61298(9) 0.0904(5) Uani 1 1 d . . . . .
Cl3 Cl -0.29371(12) 0.01054(5) 0.88949(9) 0.0904(4) Uani 1 1 d . . . . .
Cl4 Cl 0.00966(10) -0.00454(4) 1.13629(9) 0.0811(4) Uani 1 1 d . . . . .
Tb1 Tb 0.02552(2) 0.29830(2) 0.86802(2) 0.02161(4) Uani 1 1 d . . . . .
C35 C -0.4000(5) 0.1311(2) 1.0781(4) 0.0754(19) Uiso 0.772(4) 1 d D . P D 1
H35A H -0.347831 0.114539 1.106942 0.113 Uiso 0.772(4) 1 calc R U P D 1
H35B H -0.446033 0.143336 1.117731 0.113 Uiso 0.772(4) 1 calc R U P D 1
H35C H -0.430582 0.107065 1.041292 0.113 Uiso 0.772(4) 1 calc R U P D 1
C36 C -0.3620(4) 0.1751(2) 1.0292(4) 0.0608(15) Uiso 0.772(4) 1 d D . P D 1
H36A H -0.314603 0.162609 0.990051 0.073 Uiso 0.772(4) 1 calc R U P D 1
H36B H -0.330057 0.198887 1.066508 0.073 Uiso 0.772(4) 1 calc R U P D 1
C37 C -0.4400(4) 0.2028(2) 0.9824(4) 0.0627(17) Uiso 0.772(4) 1 d D . P D 1
H37A H -0.474709 0.178811 0.947201 0.075 Uiso 0.772(4) 1 calc R U P D 1
H37B H -0.485249 0.217535 1.021365 0.075 Uiso 0.772(4) 1 calc R U P D 1
C38 C -0.3971(3) 0.24405(18) 0.9305(3) 0.0513(12) Uiso 0.772(4) 1 d D . P D 1
H38A H -0.351331 0.228542 0.892809 0.062 Uiso 0.772(4) 1 calc R U P D 1
H38B H -0.361495 0.267030 0.966714 0.062 Uiso 0.772(4) 1 calc R U P D 1
C39 C -0.5772(8) 0.1335(4) 0.7504(7) 0.135(4) Uiso 0.772(4) 1 d D . P D 1
H39A H -0.615987 0.115500 0.710321 0.202 Uiso 0.772(4) 1 calc R U P D 1
H39B H -0.526598 0.111477 0.770001 0.202 Uiso 0.772(4) 1 calc R U P D 1
H39C H -0.616594 0.143754 0.796317 0.202 Uiso 0.772(4) 1 calc R U P D 1
C40 C -0.5359(5) 0.1783(2) 0.7121(4) 0.0713(17) Uiso 0.772(4) 1 d D . P D 1
H40A H -0.588263 0.199197 0.690888 0.086 Uiso 0.772(4) 1 calc R U P D 1
H40B H -0.498634 0.167051 0.664679 0.086 Uiso 0.772(4) 1 calc R U P D 1
C41 C -0.4726(5) 0.2117(3) 0.7649(4) 0.090(2) Uiso 0.772(4) 1 d D . P D 1
H41A H -0.436936 0.234820 0.729378 0.108 Uiso 0.772(4) 1 calc R U P D 1
H41B H -0.426455 0.190422 0.794504 0.108 Uiso 0.772(4) 1 calc R U P D 1
C42 C -0.5298(4) 0.2425(2) 0.8269(4) 0.0706(17) Uiso 0.772(4) 1 d D . P D 1
H42A H -0.575501 0.263967 0.797182 0.085 Uiso 0.772(4) 1 calc R U P D 1
H42B H -0.565989 0.219331 0.861950 0.085 Uiso 0.772(4) 1 calc R U P D 1
C43 C -0.7071(5) 0.4155(3) 0.9185(5) 0.087(2) Uiso 0.772(4) 1 d D . P D 1
H43A H -0.731257 0.439391 0.958657 0.131 Uiso 0.772(4) 1 calc R U P D 1
H43B H -0.676749 0.433875 0.874084 0.131 Uiso 0.772(4) 1 calc R U P D 1
H43C H -0.759358 0.395469 0.896613 0.131 Uiso 0.772(4) 1 calc R U P D 1
C44 C -0.6348(4) 0.3807(2) 0.9595(4) 0.0675(16) Uiso 0.772(4) 1 d D . P D 1
H44A H -0.664974 0.362402 1.004812 0.081 Uiso 0.772(4) 1 calc R U P D 1
H44B H -0.582188 0.400890 0.982235 0.081 Uiso 0.772(4) 1 calc R U P D 1
C45 C -0.5963(4) 0.3431(2) 0.8971(3) 0.0582(14) Uiso 0.772(4) 1 d D . P D 1
H45A H -0.649329 0.324112 0.872482 0.070 Uiso 0.772(4) 1 calc R U P D 1
H45B H -0.563752 0.361445 0.853030 0.070 Uiso 0.772(4) 1 calc R U P D 1
C46 C -0.5274(3) 0.30650(18) 0.9375(3) 0.0514(12) Uiso 0.772(4) 1 d D . P D 1
H46A H -0.484678 0.325872 0.973611 0.062 Uiso 0.772(4) 1 calc R U P D 1
H46B H -0.563875 0.283306 0.972305 0.062 Uiso 0.772(4) 1 calc R U P D 1
C47 C -0.3124(8) 0.4032(5) 0.7434(6) 0.132(4) Uiso 0.772(4) 1 d D . P D 1
H47A H -0.258499 0.420135 0.718244 0.197 Uiso 0.772(4) 1 calc R U P D 1
H47B H -0.335367 0.376641 0.707141 0.197 Uiso 0.772(4) 1 calc R U P D 1
H47C H -0.362924 0.427632 0.752653 0.197 Uiso 0.772(4) 1 calc R U P D 1
C48 C -0.2826(5) 0.3810(3) 0.8224(4) 0.083(2) Uiso 0.772(4) 1 d D . P D 1
H48A H -0.257152 0.408435 0.856751 0.099 Uiso 0.772(4) 1 calc R U P D 1
H48B H -0.229730 0.357694 0.811461 0.099 Uiso 0.772(4) 1 calc R U P D 1
C49 C -0.3536(5) 0.3534(2) 0.8712(4) 0.0782(19) Uiso 0.772(4) 1 d D . P D 1
H49A H -0.400790 0.377815 0.891101 0.094 Uiso 0.772(4) 1 calc R U P D 1
H49B H -0.321422 0.339012 0.919579 0.094 Uiso 0.772(4) 1 calc R U P D 1
C50 C -0.4060(4) 0.3110(2) 0.8272(3) 0.0656(15) Uiso 0.772(4) 1 d D . P D 1
H50A H -0.358827 0.290385 0.798344 0.079 Uiso 0.772(4) 1 calc R U P D 1
H50B H -0.447491 0.326371 0.785310 0.079 Uiso 0.772(4) 1 calc R U P D 1
C38A C -0.4755(15) 0.2438(7) 0.9572(9) 0.080(6) Uiso 0.228(4) 1 d D . P D 2
H38C H -0.464652 0.266006 1.004629 0.096 Uiso 0.228(4) 1 calc R U P D 2
H38D H -0.540969 0.231125 0.960675 0.096 Uiso 0.228(4) 1 calc R U P D 2
C46A C -0.5609(10) 0.3033(8) 0.8765(13) 0.082(7) Uiso 0.228(4) 1 d D . P D 2
H46C H -0.565570 0.320357 0.822991 0.098 Uiso 0.228(4) 1 calc R U P D 2
H46D H -0.612466 0.278323 0.878802 0.098 Uiso 0.228(4) 1 calc R U P D 2
C50A C -0.3772(10) 0.3050(7) 0.8821(13) 0.083(7) Uiso 0.228(4) 1 d D . P D 2
H50C H -0.371932 0.323311 0.934396 0.100 Uiso 0.228(4) 1 calc R U P D 2
H50D H -0.322576 0.281985 0.877823 0.100 Uiso 0.228(4) 1 calc R U P D 2
C41A C -0.5342(10) 0.1943(5) 0.8002(9) 0.040(3) Uiso 0.228(4) 1 d D . P D 2
H41C H -0.478458 0.172387 0.792934 0.048 Uiso 0.228(4) 1 calc R U P D 2
H41D H -0.553015 0.188956 0.857550 0.048 Uiso 0.228(4) 1 calc R U P D 2
C45A C -0.5778(15) 0.3420(8) 0.9422(13) 0.080(7) Uiso 0.228(4) 1 d D . P D 2
H45C H -0.519442 0.361873 0.950551 0.096 Uiso 0.228(4) 1 calc R U P D 2
H45D H -0.591952 0.324596 0.993981 0.096 Uiso 0.228(4) 1 calc R U P D 2
C48A C -0.313(3) 0.3659(13) 0.752(2) 0.182(19) Uiso 0.228(4) 1 d D . P D 2
H48C H -0.345474 0.368370 0.698487 0.219 Uiso 0.228(4) 1 calc R U P D 2
H48D H -0.255288 0.345146 0.744338 0.219 Uiso 0.228(4) 1 calc R U P D 2
C49A C -0.3763(13) 0.3415(7) 0.8129(11) 0.060(5) Uiso 0.228(4) 1 d D . P D 2
H49C H -0.406253 0.371144 0.838115 0.072 Uiso 0.228(4) 1 calc R U P D 2
H49D H -0.425863 0.327235 0.776918 0.072 Uiso 0.228(4) 1 calc R U P D 2
C40A C -0.6082(13) 0.1651(8) 0.7561(14) 0.081(7) Uiso 0.228(4) 1 d D . P D 2
H40C H -0.637147 0.189327 0.717608 0.097 Uiso 0.228(4) 1 calc R U P D 2
H40D H -0.657020 0.158088 0.797456 0.097 Uiso 0.228(4) 1 calc R U P D 2
C43A C -0.6873(18) 0.4141(9) 0.9864(14) 0.092(8) Uiso 0.228(4) 1 d D . P D 2
H43D H -0.739600 0.434730 0.966184 0.138 Uiso 0.228(4) 1 calc R U P D 2
H43E H -0.707369 0.395695 1.035008 0.138 Uiso 0.228(4) 1 calc R U P D 2
H43F H -0.633617 0.435698 1.000338 0.138 Uiso 0.228(4) 1 calc R U P D 2
C36A C -0.4061(18) 0.1798(7) 1.0514(11) 0.075(6) Uiso 0.228(4) 1 d D . P D 2
H36C H -0.372184 0.204115 1.086504 0.090 Uiso 0.228(4) 1 calc R U P D 2
H36D H -0.471310 0.176534 1.072055 0.090 Uiso 0.228(4) 1 calc R U P D 2
C44A C -0.6584(15) 0.3773(7) 0.9214(12) 0.070(6) Uiso 0.228(4) 1 d D . P D 2
H44C H -0.640650 0.396573 0.872263 0.085 Uiso 0.228(4) 1 calc R U P D 2
H44D H -0.714151 0.356707 0.906816 0.085 Uiso 0.228(4) 1 calc R U P D 2
C39A C -0.5989(19) 0.1173(7) 0.7087(15) 0.088(7) Uiso 0.228(4) 1 d D . P D 2
H39D H -0.660758 0.107538 0.686841 0.131 Uiso 0.228(4) 1 calc R U P D 2
H39E H -0.554870 0.122342 0.663641 0.131 Uiso 0.228(4) 1 calc R U P D 2
H39F H -0.574999 0.090700 0.744521 0.131 Uiso 0.228(4) 1 calc R U P D 2
C35A C -0.357(2) 0.1293(8) 1.0561(17) 0.093(8) Uiso 0.228(4) 1 d D . P D 2
H35D H -0.356461 0.117623 1.112650 0.139 Uiso 0.228(4) 1 calc R U P D 2
H35E H -0.391469 0.105055 1.022067 0.139 Uiso 0.228(4) 1 calc R U P D 2
H35F H -0.292446 0.132608 1.036501 0.139 Uiso 0.228(4) 1 calc R U P D 2
C42A C -0.4888(16) 0.2449(5) 0.8053(7) 0.062(5) Uiso 0.228(4) 1 d D . P D 2
H42C H -0.528137 0.266996 0.770343 0.074 Uiso 0.228(4) 1 calc R U P D 2
H42D H -0.427785 0.241350 0.776891 0.074 Uiso 0.228(4) 1 calc R U P D 2
C37A C -0.4091(17) 0.1994(7) 0.9644(11) 0.068(6) Uiso 0.228(4) 1 d D . P D 2
H37C H -0.344915 0.209746 0.947855 0.081 Uiso 0.228(4) 1 calc R U P D 2
H37D H -0.430389 0.172371 0.927308 0.081 Uiso 0.228(4) 1 calc R U P D 2
C47A C -0.285(3) 0.4179(12) 0.781(3) 0.151(16) Uiso 0.228(4) 1 d D . P D 2
H47D H -0.243109 0.433490 0.740352 0.227 Uiso 0.228(4) 1 calc R U P D 2
H47E H -0.341336 0.438481 0.787161 0.227 Uiso 0.228(4) 1 calc R U P D 2
H47F H -0.251333 0.415304 0.832919 0.227 Uiso 0.228(4) 1 calc R U P D 2
H14A H 0.0868(18) 0.407(3) 1.0116(10) 0.227 Uiso 1 1 d D U . . .
H16B H -0.158(6) 0.5325(17) 0.921(5) 0.227 Uiso 1 1 d D U . . .
H15A H -0.0666(6) 0.430(3) 1.0418(19) 0.227 Uiso 1 1 d D U . . .
H16A H -0.175(7) 0.484(3) 0.955(3) 0.227 Uiso 1 1 d D U . . .
H15B H -0.116(4) 0.3949(18) 0.991(5) 0.227 Uiso 1 1 d D U . . .
H14B H 0.059(7) 0.3839(14) 1.084(5) 0.227 Uiso 1 1 d D U . . .
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'
S S 0.1246 0.1234 '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
O2 C1 O1 127.8(3) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 C2 113.0(3) . . ?
O3 C2 N1 124.2(3) . . ?
O3 C2 C1 118.7(3) . . ?
N1 C2 C1 117.1(3) . . ?
C4 C3 C8 119.7(3) . . ?
C4 C3 N1 122.8(3) . . ?
C8 C3 N1 117.5(3) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 Cl1 119.2(3) . . ?
C5 C6 Cl1 119.5(4) . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
O5 C9 O4 128.6(3) . . ?
O5 C9 C10 117.5(3) . . ?
O4 C9 C10 114.0(2) . . ?
O6 C10 N2 124.6(3) . . ?
O6 C10 C9 119.2(2) . . ?
N2 C10 C9 116.1(2) . . ?
C16 C11 C12 118.8(3) . . ?
C16 C11 N2 123.2(3) . . ?
C12 C11 N2 117.9(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 Cl2 118.5(3) . . ?
C13 C14 Cl2 120.4(3) . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O8 C17 O7 127.8(4) . . ?
O8 C17 C18 118.8(3) . . ?
O7 C17 C18 113.3(3) . . ?
O9 C18 N3 124.6(3) . . ?
O9 C18 C17 118.1(3) . . ?
N3 C18 C17 117.3(3) . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 N3 117.9(3) . . ?
C20 C19 N3 122.8(3) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 Cl3 120.1(3) . . ?
C21 C22 Cl3 118.9(3) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O11 C25 O10 128.1(3) . . ?
O11 C25 C26 118.6(3) . . ?
O10 C25 C26 113.2(2) . . ?
O12 C26 N4 124.6(3) . . ?
O12 C26 C25 119.0(2) . . ?
N4 C26 C25 116.4(2) . . ?
C32 C27 C28 119.3(3) . . ?
C32 C27 N4 117.2(3) . . ?
C28 C27 N4 123.5(3) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 Cl4 119.7(3) . . ?
C31 C30 Cl4 119.6(3) . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 N1 C3 126.0(3) . . ?
C2 N1 H1 117.0 . . ?
C3 N1 H1 117.0 . . ?
C10 N2 C11 127.7(3) . . ?
C10 N2 H2 116.2 . . ?
C11 N2 H2 116.2 . . ?
C18 N3 C19 126.7(3) . . ?
C18 N3 H3 116.6 . . ?
C19 N3 H3 116.6 . . ?
C26 N4 C27 127.9(3) . . ?
C26 N4 H4A 116.1 . . ?
C27 N4 H4A 116.1 . . ?
C42A N5 C50A 118.1(12) . . ?
C42 N5 C46 110.2(4) . . ?
C42A N5 C46A 93.5(11) . . ?
C50A N5 C46A 118.9(13) . . ?
C42A N5 C38A 111.5(11) . . ?
C50A N5 C38A 109.8(12) . . ?
C46A N5 C38A 103.4(12) . . ?
C42 N5 C38 111.8(4) . . ?
C46 N5 C38 108.9(3) . . ?
C42 N5 C50 111.0(4) . . ?
C46 N5 C50 109.2(4) . . ?
C38 N5 C50 105.7(4) . . ?
C1 O1 Tb1 121.44(19) . . ?
C2 O3 Tb1 115.96(19) . . ?
C9 O4 Tb1 119.76(18) . . ?
C10 O6 Tb1 115.91(18) . . ?
C17 O7 Tb1 119.9(2) . . ?
C18 O9 Tb1 113.83(19) . . ?
C25 O10 Tb1 121.54(17) . . ?
C26 O12 Tb1 117.73(18) . . ?
S1A O13 Tb1 141.8(7) . . ?
S1 O13 Tb1 134.78(12) . . ?
H14A O14 H14B 99(2) . . ?
H15A O15 H15B 104(2) . . ?
H16B O16 H16A 103(2) . . ?
O13 S1 C34 106.2(2) . . ?
O13 S1 C33 103.48(18) . . ?
C34 S1 C33 97.3(2) . . ?
O13 S1A C34 129.4(11) . . ?
O13 S1A C33 99.2(9) . . ?
C34 S1A C33 99.3(8) . . ?
O13 Tb1 O4 78.42(7) . . ?
O13 Tb1 O7 75.09(7) . . ?
O4 Tb1 O7 80.29(8) . . ?
O13 Tb1 O1 75.30(7) . . ?
O4 Tb1 O1 90.98(8) . . ?
O7 Tb1 O1 150.24(7) . . ?
O13 Tb1 O10 76.59(7) . . ?
O4 Tb1 O10 154.76(7) . . ?
O7 Tb1 O10 96.60(8) . . ?
O1 Tb1 O10 79.33(7) . . ?
O13 Tb1 O12 135.17(7) . . ?
O4 Tb1 O12 133.94(7) . . ?
O7 Tb1 O12 131.03(8) . . ?
O1 Tb1 O12 74.43(7) . . ?
O10 Tb1 O12 65.91(7) . . ?
O13 Tb1 O6 135.29(7) . . ?
O4 Tb1 O6 66.60(7) . . ?
O7 Tb1 O6 72.40(8) . . ?
O1 Tb1 O6 129.84(7) . . ?
O10 Tb1 O6 136.59(7) . . ?
O12 Tb1 O6 89.53(7) . . ?
O13 Tb1 O3 126.91(8) . . ?
O4 Tb1 O3 68.91(7) . . ?
O7 Tb1 O3 134.56(8) . . ?
O1 Tb1 O3 64.98(7) . . ?
O10 Tb1 O3 125.22(7) . . ?
O12 Tb1 O3 65.31(7) . . ?
O6 Tb1 O3 65.12(7) . . ?
O13 Tb1 O9 123.31(8) . . ?
O4 Tb1 O9 128.45(7) . . ?
O7 Tb1 O9 65.04(7) . . ?
O1 Tb1 O9 137.10(7) . . ?
O10 Tb1 O9 70.14(7) . . ?
O12 Tb1 O9 66.00(7) . . ?
O6 Tb1 O9 67.17(7) . . ?
O3 Tb1 O9 109.77(8) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C37 112.3(5) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 109.9(5) . . ?
C38 C37 H37A 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C37 C38 N5 115.8(4) . . ?
C37 C38 H38A 108.3 . . ?
N5 C38 H38A 108.3 . . ?
C37 C38 H38B 108.3 . . ?
N5 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C41 117.6(7) . . ?
C39 C40 H40A 107.9 . . ?
C41 C40 H40A 107.9 . . ?
C39 C40 H40B 107.9 . . ?
C41 C40 H40B 107.9 . . ?
H40A C40 H40B 107.2 . . ?
C40 C41 C42 112.0(5) . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N5 C42 C41 112.3(5) . . ?
N5 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
N5 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C43 C44 C45 110.0(5) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 110.9(4) . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
N5 C46 C45 115.9(4) . . ?
N5 C46 H46A 108.3 . . ?
C45 C46 H46A 108.3 . . ?
N5 C46 H46B 108.3 . . ?
C45 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C49 118.6(7) . . ?
C47 C48 H48A 107.7 . . ?
C49 C48 H48A 107.7 . . ?
C47 C48 H48B 107.7 . . ?
C49 C48 H48B 107.7 . . ?
H48A C48 H48B 107.1 . . ?
C48 C49 C50 116.0(6) . . ?
C48 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
C48 C49 H49B 108.3 . . ?
C50 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 N5 117.3(4) . . ?
C49 C50 H50A 108.0 . . ?
N5 C50 H50A 108.0 . . ?
C49 C50 H50B 108.0 . . ?
N5 C50 H50B 108.0 . . ?
H50A C50 H50B 107.2 . . ?
C37A C38A N5 116.5(12) . . ?
C37A C38A H38C 108.2 . . ?
N5 C38A H38C 108.2 . . ?
C37A C38A H38D 108.2 . . ?
N5 C38A H38D 108.2 . . ?
H38C C38A H38D 107.3 . . ?
C45A C46A N5 116.6(12) . . ?
C45A C46A H46C 108.1 . . ?
N5 C46A H46C 108.1 . . ?
C45A C46A H46D 108.1 . . ?
N5 C46A H46D 108.1 . . ?
H46C C46A H46D 107.3 . . ?
C49A C50A N5 109.6(12) . . ?
C49A C50A H50C 109.7 . . ?
N5 C50A H50C 109.7 . . ?
C49A C50A H50D 109.7 . . ?
N5 C50A H50D 109.7 . . ?
H50C C50A H50D 108.2 . . ?
C40A C41A C42A 142.9(15) . . ?
C40A C41A H41C 101.2 . . ?
C42A C41A H41C 101.2 . . ?
C40A C41A H41D 101.2 . . ?
C42A C41A H41D 101.2 . . ?
H41C C41A H41D 104.5 . . ?
C46A C45A C44A 112.5(13) . . ?
C46A C45A H45C 109.1 . . ?
C44A C45A H45C 109.1 . . ?
C46A C45A H45D 109.1 . . ?
C44A C45A H45D 109.1 . . ?
H45C C45A H45D 107.8 . . ?
C49A C48A C47A 110(2) . . ?
C49A C48A H48C 109.6 . . ?
C47A C48A H48C 109.6 . . ?
C49A C48A H48D 109.6 . . ?
C47A C48A H48D 109.6 . . ?
H48C C48A H48D 108.2 . . ?
C50A C49A C48A 143(2) . . ?
C50A C49A H49C 101.2 . . ?
C48A C49A H49C 101.2 . . ?
C50A C49A H49D 101.2 . . ?
C48A C49A H49D 101.2 . . ?
H49C C49A H49D 104.5 . . ?
C41A C40A C39A 129.1(18) . . ?
C41A C40A H40C 105.0 . . ?
C39A C40A H40C 105.0 . . ?
C41A C40A H40D 105.0 . . ?
C39A C40A H40D 105.0 . . ?
H40C C40A H40D 105.9 . . ?
C44A C43A H43D 109.5 . . ?
C44A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C44A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C35A C36A C37A 111.3(16) . . ?
C35A C36A H36C 109.4 . . ?
C37A C36A H36C 109.4 . . ?
C35A C36A H36D 109.4 . . ?
C37A C36A H36D 109.4 . . ?
H36C C36A H36D 108.0 . . ?
C43A C44A C45A 116.8(17) . . ?
C43A C44A H44C 108.1 . . ?
C45A C44A H44C 108.1 . . ?
C43A C44A H44D 108.1 . . ?
C45A C44A H44D 108.1 . . ?
H44C C44A H44D 107.3 . . ?
C40A C39A H39D 109.5 . . ?
C40A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C40A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C41A C42A N5 128.1(11) . . ?
C41A C42A H42C 105.3 . . ?
N5 C42A H42C 105.3 . . ?
C41A C42A H42D 105.3 . . ?
N5 C42A H42D 105.3 . . ?
H42C C42A H42D 106.0 . . ?
C38A C37A C36A 110.8(13) . . ?
C38A C37A H37C 109.5 . . ?
C36A C37A H37C 109.5 . . ?
C38A C37A H37D 109.5 . . ?
C36A C37A H37D 109.5 . . ?
H37C C37A H37D 108.1 . . ?
C48A C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C48A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.216(4) . ?
C1 O1 1.253(4) . ?
C1 C2 1.546(4) . ?
C2 O3 1.221(4) . ?
C2 N1 1.335(4) . ?
C3 C4 1.384(5) . ?
C3 C8 1.390(5) . ?
C3 N1 1.421(4) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.370(6) . ?
C5 H5 0.9400 . ?
C6 C7 1.365(6) . ?
C6 Cl1 1.744(4) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 O5 1.235(4) . ?
C9 O4 1.257(4) . ?
C9 C10 1.546(4) . ?
C10 O6 1.235(3) . ?
C10 N2 1.329(4) . ?
C11 C16 1.384(5) . ?
C11 C12 1.388(4) . ?
C11 N2 1.420(4) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.369(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.362(5) . ?
C14 Cl2 1.748(4) . ?
C15 C16 1.380(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 O8 1.232(4) . ?
C17 O7 1.245(4) . ?
C17 C18 1.550(5) . ?
C18 O9 1.228(4) . ?
C18 N3 1.334(4) . ?
C19 C24 1.387(4) . ?
C19 C20 1.392(5) . ?
C19 N3 1.417(4) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.370(6) . ?
C22 Cl3 1.738(4) . ?
C23 C24 1.384(5) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 O11 1.228(3) . ?
C25 O10 1.258(3) . ?
C25 C26 1.551(4) . ?
C26 O12 1.235(3) . ?
C26 N4 1.335(4) . ?
C27 C32 1.385(4) . ?
C27 C28 1.386(5) . ?
C27 N4 1.415(4) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9400 . ?
C29 C30 1.363(5) . ?
C29 H29 0.9400 . ?
C30 C31 1.368(5) . ?
C30 Cl4 1.743(4) . ?
C31 C32 1.381(5) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 S1 1.785(4) . ?
C33 S1A 1.970(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 S1A 1.500(18) . ?
C34 S1 1.762(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
N1 H1 0.8700 . ?
N2 H2 0.8700 . ?
N3 H3 0.8700 . ?
N4 H4A 0.8700 . ?
N5 C42A 1.485(8) . ?
N5 C50A 1.488(8) . ?
N5 C42 1.501(5) . ?
N5 C46 1.506(5) . ?
N5 C46A 1.507(8) . ?
N5 C38A 1.510(8) . ?
N5 C38 1.521(5) . ?
N5 C50 1.540(5) . ?
O1 Tb1 2.404(2) . ?
O3 Tb1 2.482(2) . ?
O4 Tb1 2.3845(19) . ?
O6 Tb1 2.4721(19) . ?
O7 Tb1 2.396(2) . ?
O9 Tb1 2.483(2) . ?
O10 Tb1 2.4046(19) . ?
O12 Tb1 2.4638(19) . ?
O13 S1A 1.398(15) . ?
O13 S1 1.510(2) . ?
O13 Tb1 2.330(2) . ?
O14 H14A 0.912(8) . ?
O14 H14B 0.898(8) . ?
O15 H15A 0.896(8) . ?
O15 H15B 0.897(8) . ?
O16 H16B 0.900(8) . ?
O16 H16A 0.900(8) . ?
C35 C36 1.507(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.515(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.506(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.456(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 C41 1.513(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.527(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.518(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 C45 1.521(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.512(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C48 1.470(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C49 1.471(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.514(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C38A C37A 1.499(8) . ?
C38A H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C46A C45A 1.497(8) . ?
C46A H46C 0.9800 . ?
C46A H46D 0.9800 . ?
C50A C49A 1.481(8) . ?
C50A H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C41A C40A 1.474(8) . ?
C41A C42A 1.482(8) . ?
C41A H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C45A C44A 1.501(8) . ?
C45A H45C 0.9800 . ?
C45A H45D 0.9800 . ?
C48A C49A 1.489(8) . ?
C48A C47A 1.501(8) . ?
C48A H48C 0.9800 . ?
C48A H48D 0.9800 . ?
C49A H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C40A C39A 1.486(8) . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C43A C44A 1.493(8) . ?
C43A H43D 0.9700 . ?
C43A H43E 0.9700 . ?
C43A H43F 0.9700 . ?
C36A C35A 1.499(8) . ?
C36A C37A 1.506(8) . ?
C36A H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C44A H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C39A H39D 0.9700 . ?
C39A H39E 0.9700 . ?
C39A H39F 0.9700 . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C42A H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C47A H47D 0.9700 . ?
C47A H47E 0.9700 . ?
C47A H47F 0.9700 . ?
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
_geom_hbond_publ_flag
O14 H14A O1 0.912(8) 2.35(7) 2.871(3) 116(5) . yes
O14 H14A O13 0.912(8) 2.577(15) 3.409(4) 152(2) . yes
O15 H15B O10 0.897(8) 1.96(3) 2.832(3) 163(8) . yes
O15 H15B O13 0.897(8) 2.93(7) 3.468(4) 120(6) . yes
O16 H16A O15 0.900(8) 2.02(4) 2.871(5) 158(9) . yes
O16 H16B O14 0.900(8) 1.82(2) 2.713(5) 168(9) 3_567 yes
N1 H1 O8 0.87 1.93 2.761(4) 159.8 4_666 yes
N2 H2 O11 0.87 2.08 2.892(3) 156.1 4_665 yes
N3 H3 O2 0.87 1.93 2.776(4) 163.6 4_565 yes
N4 H4A O5 0.87 1.99 2.818(3) 157.4 4_566 yes
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
O2 C1 C2 O3 -175.1(4) . . . . ?
O1 C1 C2 O3 4.7(5) . . . . ?
O2 C1 C2 N1 6.1(6) . . . . ?
O1 C1 C2 N1 -174.1(3) . . . . ?
C8 C3 C4 C5 -0.6(6) . . . . ?
N1 C3 C4 C5 -178.7(3) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C4 C5 C6 Cl1 -178.6(3) . . . . ?
C5 C6 C7 C8 -0.5(7) . . . . ?
Cl1 C6 C7 C8 179.6(3) . . . . ?
C6 C7 C8 C3 -1.0(6) . . . . ?
C4 C3 C8 C7 1.6(6) . . . . ?
N1 C3 C8 C7 179.7(3) . . . . ?
O5 C9 C10 O6 169.4(3) . . . . ?
O4 C9 C10 O6 -9.6(4) . . . . ?
O5 C9 C10 N2 -9.5(4) . . . . ?
O4 C9 C10 N2 171.5(3) . . . . ?
C16 C11 C12 C13 1.1(6) . . . . ?
N2 C11 C12 C13 178.8(4) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 C15 -1.0(7) . . . . ?
C12 C13 C14 Cl2 -179.7(4) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
Cl2 C14 C15 C16 179.6(4) . . . . ?
C14 C15 C16 C11 0.3(7) . . . . ?
C12 C11 C16 C15 -1.2(6) . . . . ?
N2 C11 C16 C15 -178.8(4) . . . . ?
O8 C17 C18 O9 -176.7(4) . . . . ?
O7 C17 C18 O9 5.7(5) . . . . ?
O8 C17 C18 N3 5.2(6) . . . . ?
O7 C17 C18 N3 -172.4(3) . . . . ?
C24 C19 C20 C21 -0.9(5) . . . . ?
N3 C19 C20 C21 -178.7(3) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 C23 2.2(6) . . . . ?
C20 C21 C22 Cl3 -178.5(3) . . . . ?
C21 C22 C23 C24 -1.8(7) . . . . ?
Cl3 C22 C23 C24 178.9(3) . . . . ?
C22 C23 C24 C19 0.1(6) . . . . ?
C20 C19 C24 C23 1.3(5) . . . . ?
N3 C19 C24 C23 179.1(3) . . . . ?
O11 C25 C26 O12 172.1(3) . . . . ?
O10 C25 C26 O12 -6.6(4) . . . . ?
O11 C25 C26 N4 -7.2(4) . . . . ?
O10 C25 C26 N4 174.1(3) . . . . ?
C32 C27 C28 C29 1.1(6) . . . . ?
N4 C27 C28 C29 -177.2(4) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C28 C29 C30 Cl4 179.3(3) . . . . ?
C29 C30 C31 C32 1.2(7) . . . . ?
Cl4 C30 C31 C32 -179.2(3) . . . . ?
C30 C31 C32 C27 -0.2(7) . . . . ?
C28 C27 C32 C31 -1.0(6) . . . . ?
N4 C27 C32 C31 177.4(4) . . . . ?
O3 C2 N1 C3 -3.9(5) . . . . ?
C1 C2 N1 C3 174.9(3) . . . . ?
C4 C3 N1 C2 -19.4(5) . . . . ?
C8 C3 N1 C2 162.6(3) . . . . ?
O6 C10 N2 C11 -3.3(5) . . . . ?
C9 C10 N2 C11 175.5(3) . . . . ?
C16 C11 N2 C10 2.6(6) . . . . ?
C12 C11 N2 C10 -175.0(3) . . . . ?
O9 C18 N3 C19 -7.9(5) . . . . ?
C17 C18 N3 C19 170.1(3) . . . . ?
C24 C19 N3 C18 170.5(3) . . . . ?
C20 C19 N3 C18 -11.7(5) . . . . ?
O12 C26 N4 C27 -4.6(5) . . . . ?
C25 C26 N4 C27 174.7(3) . . . . ?
C32 C27 N4 C26 -178.8(3) . . . . ?
C28 C27 N4 C26 -0.4(5) . . . . ?
O2 C1 O1 Tb1 -164.2(4) . . . . ?
C2 C1 O1 Tb1 16.0(4) . . . . ?
N1 C2 O3 Tb1 157.3(3) . . . . ?
C1 C2 O3 Tb1 -21.5(4) . . . . ?
O5 C9 O4 Tb1 -156.1(3) . . . . ?
C10 C9 O4 Tb1 22.8(3) . . . . ?
N2 C10 O6 Tb1 171.3(2) . . . . ?
C9 C10 O6 Tb1 -7.5(3) . . . . ?
O8 C17 O7 Tb1 -156.5(4) . . . . ?
C18 C17 O7 Tb1 20.8(4) . . . . ?
N3 C18 O9 Tb1 150.9(3) . . . . ?
C17 C18 O9 Tb1 -27.1(4) . . . . ?
O11 C25 O10 Tb1 -161.4(3) . . . . ?
C26 C25 O10 Tb1 17.1(3) . . . . ?
N4 C26 O12 Tb1 172.8(2) . . . . ?
C25 C26 O12 Tb1 -6.4(3) . . . . ?
Tb1 O13 S1 C34 94.6(3) . . . . ?
Tb1 O13 S1 C33 -163.5(2) . . . . ?
Tb1 O13 S1A C34 -61.6(17) . . . . ?
Tb1 O13 S1A C33 -171.8(3) . . . . ?
C35 C36 C37 C38 -176.3(6) . . . . ?
C36 C37 C38 N5 -179.8(5) . . . . ?
C42 N5 C38 C37 -54.2(6) . . . . ?
C46 N5 C38 C37 67.8(6) . . . . ?
C50 N5 C38 C37 -175.0(5) . . . . ?
C39 C40 C41 C42 -73.3(9) . . . . ?
C46 N5 C42 C41 177.6(5) . . . . ?
C38 N5 C42 C41 -61.1(6) . . . . ?
C50 N5 C42 C41 56.6(7) . . . . ?
C40 C41 C42 N5 179.4(5) . . . . ?
C43 C44 C45 C46 -177.4(5) . . . . ?
C42 N5 C46 C45 -61.6(6) . . . . ?
C38 N5 C46 C45 175.5(4) . . . . ?
C50 N5 C46 C45 60.5(5) . . . . ?
C44 C45 C46 N5 -166.4(5) . . . . ?
C47 C48 C49 C50 54.1(11) . . . . ?
C48 C49 C50 N5 169.3(5) . . . . ?
C42 N5 C50 C49 168.5(5) . . . . ?
C46 N5 C50 C49 46.8(6) . . . . ?
C38 N5 C50 C49 -70.2(6) . . . . ?
C42A N5 C38A C37A 62(2) . . . . ?
C50A N5 C38A C37A -71(2) . . . . ?
C46A N5 C38A C37A 160.8(19) . . . . ?
C42A N5 C46A C45A -179.6(19) . . . . ?
C50A N5 C46A C45A -55(2) . . . . ?
C38A N5 C46A C45A 67(2) . . . . ?
C42A N5 C50A C49A 59(2) . . . . ?
C46A N5 C50A C49A -53(2) . . . . ?
C38A N5 C50A C49A -171.6(15) . . . . ?
N5 C46A C45A C44A 164.4(18) . . . . ?
N5 C50A C49A C48A -144(3) . . . . ?
C47A C48A C49A C50A -99(5) . . . . ?
C42A C41A C40A C39A 123(3) . . . . ?
C46A C45A C44A C43A 174(2) . . . . ?
C40A C41A C42A N5 133(2) . . . . ?
C50A N5 C42A C41A 142.4(19) . . . . ?
C46A N5 C42A C41A -92(2) . . . . ?
C38A N5 C42A C41A 14(2) . . . . ?
N5 C38A C37A C36A 165.2(19) . . . . ?
C35A C36A C37A C38A 168(2) . . . . ?
