#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:29:26 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704943.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_7704943
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 H66 F4 N5 O15 S Tb'
_chemical_formula_weight         1244.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                74.901(7)
_cell_angle_beta                 89.893(7)
_cell_angle_gamma                61.587(7)
_cell_formula_units_Z            2
_cell_length_a                   14.259(2)
_cell_length_b                   14.542(2)
_cell_length_c                   16.277(3)
_cell_measurement_reflns_used    53501
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.085
_cell_measurement_theta_min      1.641
_cell_volume                     2836.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            53501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.085
_diffrn_reflns_theta_min         1.641
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-scan (SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10027
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+2.5608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9388
_reflns_number_total             10027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02497j2.cif
_cod_data_source_block           4_F
_cod_depositor_comments
'Adding full bibliography for 7704941--7704948.cif.'
_cod_database_code               7704943
_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, -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_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
Tb1 Tb 0.30240(2) 0.39491(2) 0.27303(2) 0.03301(6) Uani 1 1 d . . . . .
S1 S 0.42784(8) 0.09746(7) 0.30106(7) 0.0608(2) Uani 1 1 d . . . . .
O1S O 0.3666(3) 0.1251(3) 0.5260(2) 0.0925(10) Uani 1 1 d . . . . .
H1S H 0.327030 0.189953 0.493886 0.139 Uiso 1 1 d R U . . .
H2S H 0.439641 0.106713 0.549846 0.139 Uiso 1 1 d R U . . .
O7 O 0.3836(2) 0.5149(2) 0.22077(15) 0.0546(6) Uani 1 1 d . . . . .
O2S O 0.4194(3) 0.9059(4) 0.5129(2) 0.1093(13) Uani 1 1 d . . . . .
H3S H 0.439366 0.847028 0.553124 0.164 Uiso 1 1 d R U . . .
H4S H 0.437532 0.955540 0.533466 0.164 Uiso 1 1 d R U . . .
N3 N 0.4220(3) 0.5953(3) 0.0965(2) 0.0646(9) Uani 1 1 d . . . . .
H3 H 0.451228 0.582692 0.051487 0.078 Uiso 1 1 calc R U . . .
F3 F 0.2885(4) 1.0099(3) 0.1189(3) 0.1270(13) Uani 1 1 d . . . . .
O6 O 0.0510(3) 0.4243(3) 0.09564(19) 0.0785(9) Uani 1 1 d . . . . .
N4 N 0.3318(2) 0.6040(2) 0.42115(19) 0.0476(7) Uani 1 1 d . . . . .
H4 H 0.388660 0.587013 0.453485 0.057 Uiso 1 1 calc R U . . .
F4 F 0.0049(3) 1.0268(2) 0.3700(3) 0.1260(14) Uani 1 1 d . . . . .
O12 O 0.5234(2) 0.4188(2) 0.4437(2) 0.0681(8) Uani 1 1 d . . . . .
O13 O 0.4000(2) 0.20322(18) 0.31851(15) 0.0530(6) Uani 1 1 d . . . . .
N1 N -0.0137(2) 0.5921(2) 0.3585(2) 0.0528(7) Uani 1 1 d . . . . .
H1 H -0.028829 0.578807 0.409977 0.063 Uiso 1 1 calc R U . . .
O8 O 0.4206(2) 0.3459(2) 0.16891(17) 0.0619(7) Uani 1 1 d . . . . .
N2 N 0.0727(3) 0.6030(2) 0.02621(19) 0.0539(7) Uani 1 1 d . . . . .
H2 H 0.029787 0.587213 0.003751 0.065 Uiso 1 1 calc R U . . .
F2 F 0.0245(4) 1.0064(3) -0.1430(3) 0.1470(18) Uani 1 1 d . . . . .
O10 O 0.26052(17) 0.53412(18) 0.34705(15) 0.0454(5) Uani 1 1 d . . . . .
O11 O 0.44532(17) 0.34826(17) 0.38025(14) 0.0443(5) Uani 1 1 d . . . . .
C18 C 0.4145(3) 0.5133(3) 0.1507(2) 0.0538(8) Uani 1 1 d . . . . .
C19 C 0.3869(3) 0.7003(3) 0.1052(2) 0.0607(9) Uani 1 1 d . . . . .
C24 C 0.3232(4) 0.7393(4) 0.1658(3) 0.0721(11) Uani 1 1 d . . . . .
H24 H 0.302970 0.694455 0.204149 0.086 Uiso 1 1 calc R U . . .
C23 C 0.2898(5) 0.8429(4) 0.1701(3) 0.0859(14) Uani 1 1 d . . . . .
H23 H 0.247165 0.868461 0.211037 0.103 Uiso 1 1 calc R U . . .
C22 C 0.3200(5) 0.9082(4) 0.1134(4) 0.0877(15) Uani 1 1 d . . . . .
C21 C 0.3819(5) 0.8728(5) 0.0532(4) 0.0961(17) Uani 1 1 d . . . . .
H21 H 0.401705 0.918612 0.015390 0.115 Uiso 1 1 calc R U . . .
C20 C 0.4158(5) 0.7685(4) 0.0480(3) 0.0824(14) Uani 1 1 d . . . . .
H20 H 0.457813 0.744038 0.006366 0.099 Uiso 1 1 calc R U . . .
C17 C 0.4437(4) 0.4124(4) 0.1208(3) 0.0745(13) Uani 1 1 d . . . . .
O9 O 0.4851(5) 0.4046(4) 0.0557(3) 0.155(3) Uani 1 1 d . . . . .
O5 O 0.19975(19) 0.35155(18) 0.18978(14) 0.0462(5) Uani 1 1 d . . . . .
C9 C 0.1275(3) 0.4250(3) 0.1291(2) 0.0483(8) Uani 1 1 d . . . . .
C10 C 0.1394(3) 0.5283(3) 0.09607(19) 0.0421(7) Uani 1 1 d . . . . .
C11 C 0.0637(3) 0.7062(3) -0.0160(2) 0.0544(9) Uani 1 1 d . . . . .
C16 C 0.1163(5) 0.7491(4) 0.0170(4) 0.0986(19) Uani 1 1 d . . . . .
H16 H 0.162134 0.709050 0.068979 0.118 Uiso 1 1 calc R U . . .
C15 C 0.1027(6) 0.8509(5) -0.0255(4) 0.116(2) Uani 1 1 d . . . . .
H15 H 0.137786 0.880310 -0.002357 0.139 Uiso 1 1 calc R U . . .
C14 C 0.0370(5) 0.9068(4) -0.1015(4) 0.0949(17) Uani 1 1 d . . . . .
C13 C -0.0177(5) 0.8674(4) -0.1347(3) 0.0924(17) Uani 1 1 d . . . . .
H13 H -0.063866 0.908300 -0.186421 0.111 Uiso 1 1 calc R U . . .
C12 C -0.0047(4) 0.7665(3) -0.0917(3) 0.0714(12) Uani 1 1 d . . . . .
H12 H -0.042652 0.739189 -0.114086 0.086 Uiso 1 1 calc R U . . .
O4 O 0.20754(19) 0.53628(19) 0.13507(14) 0.0474(5) Uani 1 1 d . . . . .
C26 C 0.3363(2) 0.5263(3) 0.38956(19) 0.0391(6) Uani 1 1 d . . . . .
C27 C 0.2444(3) 0.7111(3) 0.4078(2) 0.0480(8) Uani 1 1 d . . . . .
C28 C 0.2600(3) 0.7794(3) 0.4444(3) 0.0676(11) Uani 1 1 d . . . . .
H28 H 0.325074 0.753199 0.478146 0.081 Uiso 1 1 calc R U . . .
C29 C 0.1801(4) 0.8856(4) 0.4314(4) 0.0857(15) Uani 1 1 d . . . . .
H29 H 0.190846 0.932104 0.455186 0.103 Uiso 1 1 calc R U . . .
C30 C 0.0842(4) 0.9217(3) 0.3827(3) 0.0800(14) Uani 1 1 d . . . . .
C31 C 0.0671(4) 0.8576(3) 0.3453(3) 0.0771(13) Uani 1 1 d . . . . .
H31 H 0.001928 0.884957 0.311208 0.092 Uiso 1 1 calc R U . . .
C32 C 0.1470(3) 0.7509(3) 0.3582(3) 0.0625(10) Uani 1 1 d . . . . .
H32 H 0.135420 0.705564 0.333538 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4470(3) 0.4210(3) 0.4074(2) 0.0439(7) Uani 1 1 d . . . . .
C34 C 0.4292(4) 0.1217(4) 0.1884(3) 0.0829(14) Uani 1 1 d . . . . .
H34A H 0.446679 0.055983 0.173888 0.124 Uiso 1 1 calc R U . . .
H34B H 0.359405 0.178899 0.158517 0.124 Uiso 1 1 calc R U . . .
H34C H 0.482115 0.143285 0.171942 0.124 Uiso 1 1 calc R U . . .
C33 C 0.3080(4) 0.0873(4) 0.3062(4) 0.0855(14) Uani 1 1 d . . . . .
H33A H 0.321089 0.020649 0.295396 0.128 Uiso 1 1 calc R U . . .
H33B H 0.286980 0.087292 0.362225 0.128 Uiso 1 1 calc R U . . .
H33C H 0.251377 0.148583 0.263566 0.128 Uiso 1 1 calc R U . . .
O2 O 0.23064(19) 0.34294(18) 0.40094(15) 0.0516(6) Uani 1 1 d . . . . .
C1 C 0.1460(3) 0.4131(3) 0.4196(3) 0.0591(10) Uani 1 1 d . . . . .
O3 O 0.1153(3) 0.4110(3) 0.4895(2) 0.1144(17) Uani 1 1 d . . . . .
C2 C 0.0756(2) 0.5129(3) 0.3423(2) 0.0441(7) Uani 1 1 d . . . . .
C3 C -0.0862(3) 0.6951(3) 0.3009(2) 0.0493(8) Uani 1 1 d . . . . .
C8 C -0.0647(3) 0.7358(3) 0.2206(3) 0.0646(10) Uani 1 1 d . . . . .
H8 H -0.000512 0.693930 0.201982 0.078 Uiso 1 1 calc R U . . .
C7 C -0.1379(4) 0.8379(4) 0.1686(3) 0.0779(13) Uani 1 1 d . . . . .
H7 H -0.123863 0.866231 0.114820 0.094 Uiso 1 1 calc R U . . .
C6 C -0.2316(4) 0.8968(4) 0.1974(3) 0.0874(15) Uani 1 1 d . . . . .
C5 C -0.2540(4) 0.8604(4) 0.2761(3) 0.0902(16) Uani 1 1 d . . . . .
H5 H -0.318119 0.903246 0.294237 0.108 Uiso 1 1 calc R U . . .
C4 C -0.1802(3) 0.7589(3) 0.3286(3) 0.0683(11) Uani 1 1 d . . . . .
H4A H -0.193947 0.733033 0.383187 0.082 Uiso 1 1 calc R U . . .
F1 F -0.3043(3) 0.9956(3) 0.1446(2) 0.1440(17) Uani 1 1 d . . . . .
O1 O 0.10550(18) 0.5155(2) 0.27175(15) 0.0508(6) Uani 1 1 d . . . . .
C40 C 0.2299(9) 0.4111(8) 0.8532(6) 0.154(3) Uani 1 1 d . U . . .
H40A H 0.265115 0.357385 0.822551 0.184 Uiso 1 1 calc R U . . .
H40B H 0.152915 0.441805 0.838290 0.184 Uiso 1 1 calc R U . . .
C44 C 0.0648(6) 0.6994(6) 0.6181(6) 0.122(2) Uani 1 1 d . U . . .
H44A H 0.080164 0.655093 0.579295 0.147 Uiso 1 1 calc R U . . .
H44B H 0.099735 0.743400 0.601938 0.147 Uiso 1 1 calc R U . . .
C46 C -0.1040(6) 0.8407(7) 0.5193(6) 0.137(3) Uani 1 1 d . U . . .
H46A H -0.179983 0.885629 0.518461 0.205 Uiso 1 1 calc R U . . .
H46B H -0.072890 0.886556 0.498065 0.205 Uiso 1 1 calc R U . . .
H46C H -0.092540 0.794325 0.483477 0.205 Uiso 1 1 calc R U . . .
C43 C 0.1115(6) 0.6270(7) 0.7055(6) 0.126(2) Uani 1 1 d . U . . .
H43A H 0.081147 0.578562 0.718209 0.151 Uiso 1 1 calc R U . . .
H43B H 0.086730 0.671970 0.744093 0.151 Uiso 1 1 calc R U . . .
N5 N 0.2325(4) 0.5565(4) 0.7284(4) 0.1047(11) Uani 1 1 d . U . . .
C35 C 0.2720(5) 0.4802(5) 0.6728(4) 0.1047(11) Uani 1 1 d . U . . .
H35A H 0.223469 0.450872 0.673041 0.126 Uiso 1 1 calc R U . . .
H35B H 0.263084 0.524723 0.614382 0.126 Uiso 1 1 calc R U . . .
C36 C 0.3775(6) 0.3911(6) 0.6908(6) 0.142(3) Uani 1 1 d . U . . .
H36A H 0.385360 0.343576 0.747721 0.170 Uiso 1 1 calc R U . . .
H36B H 0.426352 0.419364 0.693913 0.170 Uiso 1 1 calc R U . . .
C37 C 0.4139(8) 0.3241(7) 0.6336(6) 0.179(4) Uani 1 1 d D U . . .
H37A H 0.352670 0.319017 0.614340 0.214 Uiso 1 1 calc R U . . .
H37B H 0.429089 0.365392 0.583481 0.214 Uiso 1 1 calc R U . . .
C45 C -0.0539(6) 0.7740(7) 0.6065(6) 0.132(2) Uani 1 1 d . U . . .
H45A H -0.087926 0.730118 0.627530 0.158 Uiso 1 1 calc R U . . .
H45B H -0.068324 0.822120 0.642083 0.158 Uiso 1 1 calc R U . . .
C48 C 0.2549(7) 0.7142(7) 0.7436(8) 0.185(4) Uani 1 1 d . U . . .
H48A H 0.268765 0.688599 0.805956 0.222 Uiso 1 1 calc R U . . .
H48B H 0.177425 0.760437 0.728142 0.222 Uiso 1 1 calc R U . . .
C39 C 0.2530(8) 0.4935(7) 0.8206(6) 0.153(3) Uani 1 1 d . U . . .
H39A H 0.329315 0.462480 0.838845 0.184 Uiso 1 1 calc R U . . .
H39B H 0.215627 0.547231 0.850876 0.184 Uiso 1 1 calc R U . . .
C38 C 0.4998(8) 0.2202(7) 0.6564(7) 0.174(4) Uani 1 1 d D U . . .
H38A H 0.509548 0.191065 0.608549 0.261 Uiso 1 1 calc R U . . .
H38B H 0.563590 0.221604 0.672858 0.261 Uiso 1 1 calc R U . . .
H38C H 0.486504 0.174825 0.703986 0.261 Uiso 1 1 calc R U . . .
C47 C 0.2811(7) 0.6261(6) 0.7175(8) 0.174(4) Uani 1 1 d . U . . .
H47A H 0.356302 0.576403 0.741365 0.209 Uiso 1 1 calc R U . . .
H47B H 0.279908 0.650737 0.655902 0.209 Uiso 1 1 calc R U . . .
C41 C 0.2572(10) 0.3518(8) 0.9449(6) 0.172(4) Uani 1 1 d D U . . .
H41A H 0.328075 0.338725 0.963782 0.207 Uiso 1 1 calc R U . . .
H41B H 0.206769 0.400057 0.974709 0.207 Uiso 1 1 calc R U . . .
C42 C 0.2581(12) 0.2528(9) 0.9724(7) 0.234(7) Uani 1 1 d D U . . .
H42A H 0.277297 0.223907 1.033779 0.351 Uiso 1 1 calc R U . . .
H42B H 0.187792 0.263820 0.956805 0.351 Uiso 1 1 calc R U . . .
H42C H 0.309725 0.202171 0.945821 0.351 Uiso 1 1 calc R U . . .
C50 C 0.2848(9) 0.8777(8) 0.7328(11) 0.251(7) Uani 1 1 d D U . . .
H50A H 0.332329 0.899205 0.702469 0.377 Uiso 1 1 calc R U . . .
H50B H 0.211538 0.934809 0.712707 0.377 Uiso 1 1 calc R U . . .
H50C H 0.300976 0.865105 0.793290 0.377 Uiso 1 1 calc R U . . .
C49 C 0.2985(8) 0.7820(8) 0.7184(10) 0.241(7) Uani 1 1 d D U . . .
H49A H 0.287415 0.800844 0.656168 0.289 Uiso 1 1 calc R U . . .
H49B H 0.375300 0.732350 0.735351 0.289 Uiso 1 1 calc R 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'
Tb Tb -0.1723 4.1537 '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'
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
O13 Tb1 O8 74.86(9) . . ?
O13 Tb1 O5 78.69(8) . . ?
O8 Tb1 O5 81.94(9) . . ?
O13 Tb1 O11 74.75(8) . . ?
O8 Tb1 O11 93.01(9) . . ?
O5 Tb1 O11 153.36(8) . . ?
O13 Tb1 O2 75.44(8) . . ?
O8 Tb1 O2 150.26(8) . . ?
O5 Tb1 O2 90.91(8) . . ?
O11 Tb1 O2 80.56(8) . . ?
O13 Tb1 O10 133.12(8) . . ?
O8 Tb1 O10 130.14(9) . . ?
O5 Tb1 O10 135.47(8) . . ?
O11 Tb1 O10 66.14(7) . . ?
O2 Tb1 O10 73.63(8) . . ?
O13 Tb1 O4 135.31(8) . . ?
O8 Tb1 O4 73.43(9) . . ?
O5 Tb1 O4 66.41(7) . . ?
O11 Tb1 O4 137.12(8) . . ?
O2 Tb1 O4 129.66(8) . . ?
O10 Tb1 O4 91.54(8) . . ?
O13 Tb1 O1 127.62(9) . . ?
O8 Tb1 O1 136.78(9) . . ?
O5 Tb1 O1 69.99(8) . . ?
O11 Tb1 O1 126.33(7) . . ?
O2 Tb1 O1 64.52(8) . . ?
O10 Tb1 O1 65.64(7) . . ?
O4 Tb1 O1 65.54(8) . . ?
O13 Tb1 O7 124.36(9) . . ?
O8 Tb1 O7 64.84(9) . . ?
O5 Tb1 O7 128.05(8) . . ?
O11 Tb1 O7 70.96(8) . . ?
O2 Tb1 O7 136.89(8) . . ?
O10 Tb1 O7 65.57(8) . . ?
O4 Tb1 O7 66.43(8) . . ?
O1 Tb1 O7 108.00(9) . . ?
O13 S1 C34 106.26(19) . . ?
O13 S1 C33 105.8(2) . . ?
C34 S1 C33 98.0(3) . . ?
H1S O1S H2S 116.2 . . ?
C18 O7 Tb1 114.6(2) . . ?
H3S O2S H4S 109.5 . . ?
C18 N3 C19 126.9(3) . . ?
C18 N3 H3 116.6 . . ?
C19 N3 H3 116.6 . . ?
C26 N4 C27 127.7(3) . . ?
C26 N4 H4 116.2 . . ?
C27 N4 H4 116.2 . . ?
S1 O13 Tb1 148.39(15) . . ?
C2 N1 C3 127.4(3) . . ?
C2 N1 H1 116.3 . . ?
C3 N1 H1 116.3 . . ?
C17 O8 Tb1 121.8(2) . . ?
C10 N2 C11 127.7(3) . . ?
C10 N2 H2 116.2 . . ?
C11 N2 H2 116.2 . . ?
C26 O10 Tb1 116.91(19) . . ?
C25 O11 Tb1 120.38(19) . . ?
O7 C18 N3 124.4(4) . . ?
O7 C18 C17 118.6(3) . . ?
N3 C18 C17 116.9(3) . . ?
C24 C19 C20 118.9(4) . . ?
C24 C19 N3 123.5(4) . . ?
C20 C19 N3 117.6(4) . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C22 C23 C24 119.1(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C21 C22 F3 119.5(5) . . ?
C21 C22 C23 121.5(5) . . ?
F3 C22 C23 119.0(5) . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O9 C17 O8 127.4(5) . . ?
O9 C17 C18 119.2(4) . . ?
O8 C17 C18 113.4(3) . . ?
C9 O5 Tb1 120.5(2) . . ?
O6 C9 O5 128.2(3) . . ?
O6 C9 C10 118.3(3) . . ?
O5 C9 C10 113.5(3) . . ?
O4 C10 N2 124.8(3) . . ?
O4 C10 C9 119.4(3) . . ?
N2 C10 C9 115.8(3) . . ?
C16 C11 C12 119.0(4) . . ?
C16 C11 N2 123.3(3) . . ?
C12 C11 N2 117.7(3) . . ?
C11 C16 C15 121.0(4) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C14 C15 C16 118.4(5) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 F2 120.2(5) . . ?
C15 C14 F2 118.0(5) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C10 O4 Tb1 116.7(2) . . ?
O10 C26 N4 124.7(3) . . ?
O10 C26 C25 119.2(3) . . ?
N4 C26 C25 116.0(3) . . ?
C32 C27 C28 119.1(3) . . ?
C32 C27 N4 123.5(3) . . ?
C28 C27 N4 117.4(3) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C31 C30 F4 119.1(4) . . ?
C31 C30 C29 122.2(4) . . ?
F4 C30 C29 118.7(4) . . ?
C30 C31 C32 119.3(4) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
O12 C25 O11 128.6(3) . . ?
O12 C25 C26 118.0(3) . . ?
O11 C25 C26 113.4(3) . . ?
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 . . ?
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 . . ?
C1 O2 Tb1 120.1(2) . . ?
O3 C1 O2 128.2(4) . . ?
O3 C1 C2 118.3(3) . . ?
O2 C1 C2 113.5(3) . . ?
O1 C2 N1 124.8(3) . . ?
O1 C2 C1 118.7(3) . . ?
N1 C2 C1 116.4(3) . . ?
C4 C3 C8 119.4(3) . . ?
C4 C3 N1 117.3(3) . . ?
C8 C3 N1 123.2(3) . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
F1 C6 C5 119.3(5) . . ?
F1 C6 C7 117.9(5) . . ?
C5 C6 C7 122.8(4) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C2 O1 Tb1 115.6(2) . . ?
C39 C40 C41 120.9(10) . . ?
C39 C40 H40A 107.1 . . ?
C41 C40 H40A 107.1 . . ?
C39 C40 H40B 107.1 . . ?
C41 C40 H40B 107.1 . . ?
H40A C40 H40B 106.8 . . ?
C43 C44 C45 114.4(7) . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C43 N5 119.7(6) . . ?
C44 C43 H43A 107.4 . . ?
N5 C43 H43A 107.4 . . ?
C44 C43 H43B 107.4 . . ?
N5 C43 H43B 107.4 . . ?
H43A C43 H43B 106.9 . . ?
C47 N5 C39 109.3(7) . . ?
C47 N5 C43 109.4(6) . . ?
C39 N5 C43 106.1(6) . . ?
C47 N5 C35 112.9(6) . . ?
C39 N5 C35 110.6(5) . . ?
C43 N5 C35 108.2(5) . . ?
C36 C35 N5 121.0(7) . . ?
C36 C35 H35A 107.1 . . ?
N5 C35 H35A 107.1 . . ?
C36 C35 H35B 107.1 . . ?
N5 C35 H35B 107.1 . . ?
H35A C35 H35B 106.8 . . ?
C35 C36 C37 119.3(9) . . ?
C35 C36 H36A 107.5 . . ?
C37 C36 H36A 107.5 . . ?
C35 C36 H36B 107.5 . . ?
C37 C36 H36B 107.5 . . ?
H36A C36 H36B 107.0 . . ?
C38 C37 C36 123.7(9) . . ?
C38 C37 H37A 106.4 . . ?
C36 C37 H37A 106.4 . . ?
C38 C37 H37B 106.4 . . ?
C36 C37 H37B 106.4 . . ?
H37A C37 H37B 106.5 . . ?
C46 C45 C44 115.7(8) . . ?
C46 C45 H45A 108.3 . . ?
C44 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C44 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C47 C48 C49 124.1(12) . . ?
C47 C48 H48A 106.3 . . ?
C49 C48 H48A 106.3 . . ?
C47 C48 H48B 106.3 . . ?
C49 C48 H48B 106.3 . . ?
H48A C48 H48B 106.4 . . ?
C40 C39 N5 125.6(9) . . ?
C40 C39 H39A 105.9 . . ?
N5 C39 H39A 105.9 . . ?
C40 C39 H39B 105.9 . . ?
N5 C39 H39B 105.9 . . ?
H39A C39 H39B 106.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C48 C47 N5 130.3(10) . . ?
C48 C47 H47A 104.7 . . ?
N5 C47 H47A 104.7 . . ?
C48 C47 H47B 104.7 . . ?
N5 C47 H47B 104.7 . . ?
H47A C47 H47B 105.7 . . ?
C42 C41 C40 119.1(10) . . ?
C42 C41 H41A 107.5 . . ?
C40 C41 H41A 107.5 . . ?
C42 C41 H41B 107.5 . . ?
C40 C41 H41B 107.5 . . ?
H41A C41 H41B 107.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 C50 136.2(14) . . ?
C48 C49 H49A 103.1 . . ?
C50 C49 H49A 103.1 . . ?
C48 C49 H49B 103.1 . . ?
C50 C49 H49B 103.1 . . ?
H49A C49 H49B 105.1 . . ?
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 O13 2.344(2) . ?
Tb1 O8 2.386(2) . ?
Tb1 O5 2.389(2) . ?
Tb1 O11 2.396(2) . ?
Tb1 O2 2.421(2) . ?
Tb1 O10 2.454(2) . ?
Tb1 O4 2.461(2) . ?
Tb1 O1 2.501(2) . ?
Tb1 O7 2.501(2) . ?
S1 O13 1.500(2) . ?
S1 C34 1.777(5) . ?
S1 C33 1.784(5) . ?
O1S H1S 0.8483 . ?
O1S H2S 0.9945 . ?
O7 C18 1.224(4) . ?
O2S H3S 0.8486 . ?
O2S H4S 1.0016 . ?
N3 C18 1.336(5) . ?
N3 C19 1.411(5) . ?
N3 H3 0.8600 . ?
F3 C22 1.354(6) . ?
O6 C9 1.226(4) . ?
N4 C26 1.333(4) . ?
N4 C27 1.415(4) . ?
N4 H4 0.8600 . ?
F4 C30 1.359(5) . ?
O12 C25 1.223(4) . ?
N1 C2 1.334(4) . ?
N1 C3 1.411(5) . ?
N1 H1 0.8600 . ?
O8 C17 1.250(5) . ?
N2 C10 1.325(4) . ?
N2 C11 1.421(4) . ?
N2 H2 0.8600 . ?
F2 C14 1.353(5) . ?
O10 C26 1.226(4) . ?
O11 C25 1.258(4) . ?
C18 C17 1.534(6) . ?
C19 C24 1.385(6) . ?
C19 C20 1.387(6) . ?
C24 C23 1.368(6) . ?
C24 H24 0.9300 . ?
C23 C22 1.368(7) . ?
C23 H23 0.9300 . ?
C22 C21 1.354(8) . ?
C21 C20 1.383(7) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C17 O9 1.216(5) . ?
O5 C9 1.259(4) . ?
C9 C10 1.548(5) . ?
C10 O4 1.228(4) . ?
C11 C16 1.365(6) . ?
C11 C12 1.365(5) . ?
C16 C15 1.378(6) . ?
C16 H16 0.9300 . ?
C15 C14 1.352(7) . ?
C15 H15 0.9300 . ?
C14 C13 1.347(7) . ?
C13 C12 1.373(6) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C26 C25 1.546(4) . ?
C27 C32 1.381(5) . ?
C27 C28 1.383(5) . ?
C28 C29 1.372(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.347(6) . ?
C31 C32 1.378(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O2 C1 1.257(4) . ?
C1 O3 1.215(5) . ?
C1 C2 1.538(5) . ?
C2 O1 1.222(4) . ?
C3 C4 1.376(5) . ?
C3 C8 1.386(5) . ?
C8 C7 1.373(6) . ?
C8 H8 0.9300 . ?
C7 C6 1.363(7) . ?
C7 H7 0.9300 . ?
C6 F1 1.350(5) . ?
C6 C5 1.352(7) . ?
C5 C4 1.372(6) . ?
C5 H5 0.9300 . ?
C4 H4A 0.9300 . ?
C40 C39 1.367(11) . ?
C40 C41 1.460(12) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C44 C43 1.460(10) . ?
C44 C45 1.491(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C46 C45 1.447(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C43 N5 1.512(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
N5 C47 1.451(8) . ?
N5 C39 1.486(9) . ?
N5 C35 1.515(7) . ?
C35 C36 1.405(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.441(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.367(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C48 C47 1.338(12) . ?
C48 C49 1.379(12) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C41 C42 1.386(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C50 C49 1.393(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
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
C34 S1 O13 Tb1 35.6(4) . . . . ?
C33 S1 O13 Tb1 -67.8(4) . . . . ?
Tb1 O7 C18 N3 153.7(3) . . . . ?
Tb1 O7 C18 C17 -24.3(4) . . . . ?
C19 N3 C18 O7 -6.6(7) . . . . ?
C19 N3 C18 C17 171.5(4) . . . . ?
C18 N3 C19 C24 -10.7(7) . . . . ?
C18 N3 C19 C20 171.0(4) . . . . ?
C20 C19 C24 C23 -0.5(7) . . . . ?
N3 C19 C24 C23 -178.7(5) . . . . ?
C19 C24 C23 C22 0.1(8) . . . . ?
C24 C23 C22 C21 0.1(9) . . . . ?
C24 C23 C22 F3 -178.7(5) . . . . ?
F3 C22 C21 C20 179.0(5) . . . . ?
C23 C22 C21 C20 0.2(9) . . . . ?
C22 C21 C20 C19 -0.6(9) . . . . ?
C24 C19 C20 C21 0.7(8) . . . . ?
N3 C19 C20 C21 179.0(5) . . . . ?
Tb1 O8 C17 O9 -164.8(6) . . . . ?
Tb1 O8 C17 C18 15.1(6) . . . . ?
O7 C18 C17 O9 -172.4(5) . . . . ?
N3 C18 C17 O9 9.5(7) . . . . ?
O7 C18 C17 O8 7.7(6) . . . . ?
N3 C18 C17 O8 -170.5(4) . . . . ?
Tb1 O5 C9 O6 -159.2(4) . . . . ?
Tb1 O5 C9 C10 19.5(4) . . . . ?
C11 N2 C10 O4 -1.8(6) . . . . ?
C11 N2 C10 C9 177.9(4) . . . . ?
O6 C9 C10 O4 171.4(4) . . . . ?
O5 C9 C10 O4 -7.5(5) . . . . ?
O6 C9 C10 N2 -8.3(5) . . . . ?
O5 C9 C10 N2 172.9(3) . . . . ?
C10 N2 C11 C16 -8.2(7) . . . . ?
C10 N2 C11 C12 174.5(4) . . . . ?
C12 C11 C16 C15 -1.0(10) . . . . ?
N2 C11 C16 C15 -178.3(6) . . . . ?
C11 C16 C15 C14 -1.0(11) . . . . ?
C16 C15 C14 C13 2.4(12) . . . . ?
C16 C15 C14 F2 -179.6(7) . . . . ?
C15 C14 C13 C12 -1.7(11) . . . . ?
F2 C14 C13 C12 -179.6(6) . . . . ?
C16 C11 C12 C13 1.8(8) . . . . ?
N2 C11 C12 C13 179.2(5) . . . . ?
C14 C13 C12 C11 -0.4(9) . . . . ?
N2 C10 O4 Tb1 172.2(3) . . . . ?
C9 C10 O4 Tb1 -7.5(4) . . . . ?
Tb1 O10 C26 N4 167.7(3) . . . . ?
Tb1 O10 C26 C25 -10.9(4) . . . . ?
C27 N4 C26 O10 -4.9(6) . . . . ?
C27 N4 C26 C25 173.7(3) . . . . ?
C26 N4 C27 C32 0.6(6) . . . . ?
C26 N4 C27 C28 -177.3(4) . . . . ?
C32 C27 C28 C29 -0.4(7) . . . . ?
N4 C27 C28 C29 177.6(5) . . . . ?
C27 C28 C29 C30 1.1(8) . . . . ?
C28 C29 C30 C31 -1.9(9) . . . . ?
C28 C29 C30 F4 179.7(5) . . . . ?
F4 C30 C31 C32 -179.7(5) . . . . ?
C29 C30 C31 C32 1.9(9) . . . . ?
C30 C31 C32 C27 -1.1(8) . . . . ?
C28 C27 C32 C31 0.4(7) . . . . ?
N4 C27 C32 C31 -177.4(4) . . . . ?
Tb1 O11 C25 O12 -159.6(3) . . . . ?
Tb1 O11 C25 C26 19.1(4) . . . . ?
O10 C26 C25 O12 174.0(3) . . . . ?
N4 C26 C25 O12 -4.7(5) . . . . ?
O10 C26 C25 O11 -4.9(4) . . . . ?
N4 C26 C25 O11 176.4(3) . . . . ?
Tb1 O2 C1 O3 -157.8(5) . . . . ?
Tb1 O2 C1 C2 21.6(5) . . . . ?
C3 N1 C2 O1 -4.6(6) . . . . ?
C3 N1 C2 C1 174.1(3) . . . . ?
O3 C1 C2 O1 -179.7(4) . . . . ?
O2 C1 C2 O1 0.9(5) . . . . ?
O3 C1 C2 N1 1.6(6) . . . . ?
O2 C1 C2 N1 -177.8(3) . . . . ?
C2 N1 C3 C4 172.2(4) . . . . ?
C2 N1 C3 C8 -10.7(6) . . . . ?
C4 C3 C8 C7 -1.5(7) . . . . ?
N1 C3 C8 C7 -178.5(4) . . . . ?
C3 C8 C7 C6 -0.6(8) . . . . ?
C8 C7 C6 F1 -177.9(5) . . . . ?
C8 C7 C6 C5 2.0(9) . . . . ?
F1 C6 C5 C4 178.7(5) . . . . ?
C7 C6 C5 C4 -1.2(10) . . . . ?
C6 C5 C4 C3 -0.9(9) . . . . ?
C8 C3 C4 C5 2.3(7) . . . . ?
N1 C3 C4 C5 179.5(4) . . . . ?
N1 C2 O1 Tb1 157.3(3) . . . . ?
C1 C2 O1 Tb1 -21.3(4) . . . . ?
C45 C44 C43 N5 -173.0(6) . . . . ?
C44 C43 N5 C47 62.3(9) . . . . ?
C44 C43 N5 C39 -179.9(7) . . . . ?
C44 C43 N5 C35 -61.1(8) . . . . ?
C47 N5 C35 C36 71.1(9) . . . . ?
C39 N5 C35 C36 -51.8(9) . . . . ?
C43 N5 C35 C36 -167.6(7) . . . . ?
N5 C35 C36 C37 -176.5(7) . . . . ?
C35 C36 C37 C38 -160.1(10) . . . . ?
C43 C44 C45 C46 -175.3(7) . . . . ?
C41 C40 C39 N5 177.7(8) . . . . ?
C47 N5 C39 C40 -172.2(9) . . . . ?
C43 N5 C39 C40 69.9(10) . . . . ?
C35 N5 C39 C40 -47.2(11) . . . . ?
C49 C48 C47 N5 -170.4(10) . . . . ?
C39 N5 C47 C48 -68.7(13) . . . . ?
C43 N5 C47 C48 47.1(14) . . . . ?
C35 N5 C47 C48 167.7(11) . . . . ?
C39 C40 C41 C42 -163.9(12) . . . . ?
C47 C48 C49 C50 177.8(15) . . . . ?
