#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:17:00 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248957.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_7248957
loop_
_publ_author_name
'Prętka, Dominika'
'Marcinkowski, Dawid'
'Siwiak, Agnieszka'
'Kubicki, Maciej'
'Consiglio, Giuseppe'
'Patroniak, Violetta'
'Gorczyński, Adam'
_publ_section_title
;
 Crystal engineering of monometallic lanthanide(iii) supramolecular
 systems within the N3-tridentate hydrazone Schiff-base ligand
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4167
_journal_page_last               4180
_journal_paper_doi               10.1039/D4CE00450G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C26 H26 F6 N11 O6 S2 Tb, C F3 O3 S'
_chemical_formula_sum            'C27 H26 F9 N11 O9 S3 Tb'
_chemical_formula_weight         1074.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-10 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.668(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0497(5)
_cell_length_b                   10.3198(2)
_cell_length_c                   21.3425(5)
_cell_measurement_reflns_used    4075
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      61.4290
_cell_measurement_theta_min      2.1060
_cell_volume                     4093.57(17)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         2.377
_exptl_absorpt_coefficient_mu    10.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       plate
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.446
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7381
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.650
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0980P)²+4.3701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6405
_reflns_number_total             7381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00450g2.cif
_cod_data_source_block           07a
_cod_depositor_comments
'Adding full bibliography for 7248946--7248974.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248957
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Tb1 Tb 0.77349(2) 0.00875(4) 0.09297(2) 0.04674(18) Uani 1 1 d . . . . .
N1A N 0.8407(3) 0.1904(6) 0.0475(3) 0.0541(13) Uani 1 1 d . . . . .
C2A C 0.8221(4) 0.2283(7) -0.0124(3) 0.0539(15) Uani 1 1 d . . . . .
C3A C 0.8614(6) 0.3185(10) -0.0406(5) 0.091(3) Uani 1 1 d . . . . .
H3A H 0.8457 0.3458 -0.0829 0.109 Uiso 1 1 calc R U . . .
C4A C 0.9227(8) 0.3630(14) -0.0031(5) 0.127(6) Uani 1 1 d . . . . .
H4A H 0.9513 0.4204 -0.0200 0.152 Uiso 1 1 calc R U . . .
C5A C 0.9441(7) 0.3240(12) 0.0612(5) 0.108(4) Uani 1 1 d . . . . .
H5A H 0.9871 0.3532 0.0870 0.130 Uiso 1 1 calc R U . . .
C6A C 0.9005(4) 0.2429(9) 0.0845(4) 0.073(2) Uani 1 1 d . . . . .
H6A H 0.9121 0.2224 0.1280 0.087 Uiso 1 1 calc R U . . .
N7A N 0.7580(3) 0.1792(6) -0.0516(3) 0.0585(14) Uani 1 1 d . . . . .
C71A C 0.7368(5) 0.1994(12) -0.1201(4) 0.087(3) Uani 1 1 d . . . . .
H71A H 0.7276 0.1172 -0.1414 0.131 Uiso 1 1 calc R U . . .
H71B H 0.7747 0.2430 -0.1347 0.131 Uiso 1 1 calc R U . . .
H71C H 0.6940 0.2514 -0.1297 0.131 Uiso 1 1 calc R U . . .
N8A N 0.7204(3) 0.0990(6) -0.0201(3) 0.0510(12) Uani 1 1 d . . . . .
C9A C 0.6592(4) 0.0512(8) -0.0512(3) 0.0562(16) Uani 1 1 d . . . . .
H9A H 0.6393 0.0736 -0.0936 0.067 Uiso 1 1 calc R U . . .
C10A C 0.6247(4) -0.0370(7) -0.0164(4) 0.0554(16) Uani 1 1 d . . . . .
N11A N 0.5619(3) -0.0982(7) -0.0415(3) 0.0680(17) Uani 1 1 d . . . . .
C11A C 0.5190(5) -0.0874(11) -0.1071(5) 0.095(3) Uani 1 1 d . . . . .
H11A H 0.5058 -0.1724 -0.1239 0.142 Uiso 1 1 calc R U . . .
H11B H 0.5468 -0.0446 -0.1335 0.142 Uiso 1 1 calc R U . . .
H11C H 0.4763 -0.0380 -0.1070 0.142 Uiso 1 1 calc R U . . .
C12A C 0.5488(5) -0.1779(9) 0.0061(5) 0.082(3) Uani 1 1 d . . . . .
H12A H 0.5100 -0.2340 0.0030 0.098 Uiso 1 1 calc R U . . .
C13A C 0.6026(5) -0.1602(8) 0.0582(4) 0.072(2) Uani 1 1 d . . . . .
H13A H 0.6065 -0.2012 0.0976 0.086 Uiso 1 1 calc R U . . .
N14A N 0.6511(3) -0.0716(6) 0.0438(3) 0.0583(14) Uani 1 1 d . . . . .
N1B N 0.7789(3) -0.2029(6) 0.1550(3) 0.0613(15) Uani 1 1 d . . . . .
C2B C 0.7460(4) -0.2190(7) 0.2035(4) 0.0572(16) Uani 1 1 d . . . . .
C3B C 0.7548(5) -0.3335(8) 0.2410(4) 0.075(2) Uani 1 1 d . . . . .
H3B H 0.7313 -0.3440 0.2745 0.090 Uiso 1 1 calc R U . . .
C4B C 0.7987(6) -0.4281(9) 0.2263(5) 0.088(3) Uani 1 1 d . . . . .
H4B H 0.8072 -0.5022 0.2517 0.106 Uiso 1 1 calc R U . . .
C5B C 0.8307(5) -0.4157(8) 0.1750(5) 0.073(2) Uani 1 1 d . . . . .
H5B H 0.8582 -0.4821 0.1633 0.088 Uiso 1 1 calc R U . . .
C6B C 0.8200(5) -0.2999(8) 0.1412(4) 0.071(2) Uani 1 1 d . . . . .
H6B H 0.8427 -0.2887 0.1071 0.085 Uiso 1 1 calc R U . . .
N7B N 0.7016(4) -0.1213(6) 0.2161(3) 0.0656(16) Uani 1 1 d . . . . .
C71B C 0.6592(7) -0.1275(10) 0.2658(5) 0.093(3) Uani 1 1 d . . . . .
H71D H 0.6838 -0.0812 0.3032 0.140 Uiso 1 1 calc R U . . .
H71E H 0.6532 -0.2163 0.2768 0.140 Uiso 1 1 calc R U . . .
H71F H 0.6129 -0.0889 0.2498 0.140 Uiso 1 1 calc R U . . .
N8B N 0.7021(4) -0.0110(5) 0.1822(3) 0.0528(14) Uani 1 1 d . . . . .
C9B C 0.6675(4) 0.0886(7) 0.1949(3) 0.0553(16) Uani 1 1 d . . . . .
H9B H 0.6414 0.0874 0.2270 0.066 Uiso 1 1 calc R U . . .
C10B C 0.6713(4) 0.2014(7) 0.1573(3) 0.0520(15) Uani 1 1 d . . . . .
N11B N 0.6437(3) 0.3201(6) 0.1661(3) 0.0584(14) Uani 1 1 d . . . . .
C11B C 0.6104(6) 0.3572(10) 0.2184(4) 0.086(3) Uani 1 1 d . . . . .
H11D H 0.5791 0.2891 0.2262 0.130 Uiso 1 1 calc R U . . .
H11E H 0.5831 0.4352 0.2071 0.130 Uiso 1 1 calc R U . . .
H11F H 0.6471 0.3719 0.2564 0.130 Uiso 1 1 calc R U . . .
C12B C 0.6566(5) 0.3989(8) 0.1179(4) 0.0662(19) Uani 1 1 d . . . . .
H12B H 0.6434 0.4854 0.1110 0.079 Uiso 1 1 calc R U . . .
C13B C 0.6923(5) 0.3259(8) 0.0827(4) 0.0662(19) Uani 1 1 d . . . . .
H13B H 0.7083 0.3552 0.0471 0.079 Uiso 1 1 calc R U . . .
N14B N 0.7019(3) 0.2016(6) 0.1071(3) 0.0549(13) Uani 1 1 d . . . . .
S1C S 0.86089(12) 0.1446(2) 0.25497(10) 0.0768(6) Uani 1 1 d . U . . .
O11C O 0.8704(7) 0.2739(10) 0.2601(6) 0.175(4) Uani 1 1 d . U . . .
O12C O 0.8198(6) 0.0905(14) 0.2973(4) 0.151(4) Uani 1 1 d . U . . .
O13C O 0.8408(3) 0.0970(6) 0.1900(2) 0.0669(13) Uani 1 1 d . U . . .
C1C C 0.9456(8) 0.0825(18) 0.2870(6) 0.124(3) Uani 1 1 d . U . . .
F11C F 0.9914(5) 0.1137(15) 0.2513(5) 0.192(4) Uani 1 1 d . U . . .
F12C F 0.9503(8) -0.0381(12) 0.2807(5) 0.193(4) Uani 1 1 d . U . . .
F13C F 0.9735(5) 0.1120(11) 0.3456(3) 0.158(3) Uani 1 1 d . U . . .
N1D N 0.9069(4) -0.0548(8) 0.1098(4) 0.0748(18) Uani 1 1 d . . . . .
C2D C 0.9658(6) -0.0583(11) 0.1113(5) 0.087(3) Uani 1 1 d . . . . .
C3D C 1.0432(7) -0.0623(19) 0.1143(10) 0.154(7) Uani 1 1 d . . . . .
S1E S 0.8055(3) -0.1781(3) -0.04613(17) 0.1324(14) Uani 1 1 d D U . . .
O11E O 0.7902(3) -0.1402(5) 0.0131(2) 0.0716(14) Uani 1 1 d D U . . .
O12E O 0.8273(7) -0.0927(11) -0.0865(5) 0.180(4) Uani 1 1 d D U . . .
O13E O 0.7271(5) -0.2049(15) -0.0905(5) 0.207(5) Uani 1 1 d D U . . .
C1E C 0.8277(7) -0.3453(9) -0.0428(6) 0.193(5) Uani 1 1 d D U . . .
F11E F 0.8196(9) -0.3806(13) -0.1042(6) 0.256(6) Uani 1 1 d D U . . .
F12E F 0.7730(7) -0.4032(12) -0.0220(6) 0.219(5) Uani 1 1 d D U . . .
F13E F 0.8932(6) -0.3276(14) -0.0073(6) 0.233(5) Uani 1 1 d D U . . .
S1F S 0.51605(11) 0.3459(2) 0.83463(11) 0.0700(5) Uani 1 1 d . . . . .
O11F O 0.4415(3) 0.3564(6) 0.8366(4) 0.0890(19) Uani 1 1 d . . . . .
O12F O 0.5460(4) 0.2218(7) 0.8543(5) 0.112(3) Uani 1 1 d . . . . .
O13F O 0.5348(5) 0.3996(8) 0.7790(3) 0.103(2) Uani 1 1 d . . . . .
C1F C 0.5595(7) 0.4546(13) 0.8984(6) 0.098(3) Uani 1 1 d . . . . .
F11F F 0.6307(5) 0.4524(10) 0.9058(5) 0.151(3) Uani 1 1 d . . . . .
F12F F 0.5485(8) 0.4216(13) 0.9532(4) 0.191(5) Uani 1 1 d . . . . .
F13F F 0.5404(6) 0.5747(8) 0.8866(5) 0.155(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O13C Tb1 O11E 138.4(2) . . ?
O13C Tb1 N14B 77.9(2) . . ?
O11E Tb1 N14B 140.94(19) . . ?
O13C Tb1 N14A 141.06(19) . . ?
O11E Tb1 N14A 75.0(2) . . ?
N14B Tb1 N14A 80.1(2) . . ?
O13C Tb1 N1B 85.6(2) . . ?
O11E Tb1 N1B 79.68(19) . . ?
N14B Tb1 N1B 126.06(19) . . ?
N14A Tb1 N1B 82.0(2) . . ?
O13C Tb1 N1D 69.3(2) . . ?
O11E Tb1 N1D 69.5(2) . . ?
N14B Tb1 N1D 138.1(2) . . ?
N14A Tb1 N1D 141.5(2) . . ?
N1B Tb1 N1D 77.4(2) . . ?
O13C Tb1 N1A 80.26(19) . . ?
O11E Tb1 N1A 92.57(19) . . ?
N14B Tb1 N1A 78.07(19) . . ?
N14A Tb1 N1A 125.62(19) . . ?
N1B Tb1 N1A 148.6(2) . . ?
N1D Tb1 N1A 71.4(2) . . ?
O13C Tb1 N8A 134.9(2) . . ?
O11E Tb1 N8A 69.37(19) . . ?
N14B Tb1 N8A 73.10(18) . . ?
N14A Tb1 N8A 65.49(18) . . ?
N1B Tb1 N8A 139.5(2) . . ?
N1D Tb1 N8A 113.3(2) . . ?
N1A Tb1 N8A 60.65(18) . . ?
O13C Tb1 N8B 69.92(19) . . ?
O11E Tb1 N8B 130.99(19) . . ?
N14B Tb1 N8B 65.07(18) . . ?
N14A Tb1 N8B 71.8(2) . . ?
N1B Tb1 N8B 61.02(18) . . ?
N1D Tb1 N8B 122.8(2) . . ?
N1A Tb1 N8B 136.18(18) . . ?
N8A Tb1 N8B 123.90(19) . . ?
C2A N1A C6A 117.6(7) . . ?
C2A N1A Tb1 122.4(5) . . ?
C6A N1A Tb1 119.8(5) . . ?
N1A C2A C3A 124.0(7) . . ?
N1A C2A N7A 119.0(6) . . ?
C3A C2A N7A 117.0(7) . . ?
C4A C3A C2A 116.4(9) . . ?
C3A C4A C5A 120.9(9) . . ?
C6A C5A C4A 117.9(9) . . ?
C5A C6A N1A 122.9(8) . . ?
N8A N7A C2A 113.8(5) . . ?
N8A N7A C71A 121.7(6) . . ?
C2A N7A C71A 124.2(6) . . ?
C9A N8A N7A 119.0(6) . . ?
C9A N8A Tb1 117.6(5) . . ?
N7A N8A Tb1 122.7(4) . . ?
N8A C9A C10A 116.0(6) . . ?
N14A C10A N11A 111.9(7) . . ?
N14A C10A C9A 124.1(6) . . ?
N11A C10A C9A 124.1(7) . . ?
C10A N11A C12A 106.0(7) . . ?
C10A N11A C11A 127.0(8) . . ?
C12A N11A C11A 126.9(7) . . ?
C13A C12A N11A 107.4(7) . . ?
C12A C13A N14A 109.4(8) . . ?
C10A N14A C13A 105.4(7) . . ?
C10A N14A Tb1 116.2(5) . . ?
C13A N14A Tb1 137.7(5) . . ?
C2B N1B C6B 118.3(7) . . ?
C2B N1B Tb1 122.6(5) . . ?
C6B N1B Tb1 118.9(5) . . ?
N1B C2B N7B 118.2(6) . . ?
N1B C2B C3B 121.7(7) . . ?
N7B C2B C3B 120.1(7) . . ?
C4B C3B C2B 118.0(8) . . ?
C3B C4B C5B 121.2(9) . . ?
C4B C5B C6B 117.1(8) . . ?
N1B C6B C5B 123.6(8) . . ?
N8B N7B C2B 115.8(6) . . ?
N8B N7B C71B 119.6(6) . . ?
C2B N7B C71B 124.5(7) . . ?
C9B N8B N7B 119.9(6) . . ?
C9B N8B Tb1 118.1(5) . . ?
N7B N8B Tb1 122.0(4) . . ?
N8B C9B C10B 116.4(6) . . ?
N14B C10B N11B 111.2(6) . . ?
N14B C10B C9B 122.8(6) . . ?
N11B C10B C9B 126.0(6) . . ?
C10B N11B C12B 106.8(6) . . ?
C10B N11B C11B 126.3(7) . . ?
C12B N11B C11B 126.8(7) . . ?
C13B C12B N11B 106.4(7) . . ?
C12B C13B N14B 110.5(7) . . ?
C10B N14B C13B 105.1(6) . . ?
C10B N14B Tb1 116.7(5) . . ?
C13B N14B Tb1 137.1(5) . . ?
O11C S1C O12C 114.6(8) . . ?
O11C S1C O13C 114.7(6) . . ?
O12C S1C O13C 114.1(5) . . ?
O11C S1C C1C 103.8(9) . . ?
O12C S1C C1C 101.4(8) . . ?
O13C S1C C1C 106.3(5) . . ?
S1C O13C Tb1 162.1(3) . . ?
F12C C1C F13C 108.4(13) . . ?
F12C C1C F11C 96.3(13) . . ?
F13C C1C F11C 108.7(14) . . ?
F12C C1C S1C 113.9(12) . . ?
F13C C1C S1C 116.5(10) . . ?
F11C C1C S1C 111.0(11) . . ?
C2D N1D Tb1 165.6(8) . . ?
N1D C2D C3D 179.2(16) . . ?
O12E S1E O11E 122.6(6) . . ?
O12E S1E O13E 96.4(7) . . ?
O11E S1E O13E 103.1(5) . . ?
O12E S1E C1E 123.6(6) . . ?
O11E S1E C1E 109.1(5) . . ?
O13E S1E C1E 92.2(6) . . ?
S1E O11E Tb1 155.5(4) . . ?
F13E C1E F11E 119.3(12) . . ?
F13E C1E F12E 124.8(12) . . ?
F11E C1E F12E 105.6(11) . . ?
F13E C1E S1E 94.3(8) . . ?
F11E C1E S1E 104.5(8) . . ?
F12E C1E S1E 104.4(8) . . ?
O13F S1F O12F 115.9(5) . . ?
O13F S1F O11F 115.2(5) . . ?
O12F S1F O11F 113.2(5) . . ?
O13F S1F C1F 103.2(5) . . ?
O12F S1F C1F 104.3(6) . . ?
O11F S1F C1F 102.8(5) . . ?
F12F C1F F13F 109.7(13) . . ?
F12F C1F F11F 104.8(13) . . ?
F13F C1F F11F 105.9(11) . . ?
F12F C1F S1F 112.4(10) . . ?
F13F C1F S1F 112.3(9) . . ?
F11F C1F S1F 111.3(10) . . ?
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 O13C 2.365(5) . ?
Tb1 O11E 2.367(5) . ?
Tb1 N14B 2.469(6) . ?
Tb1 N14A 2.481(6) . ?
Tb1 N1B 2.544(7) . ?
Tb1 N1D 2.572(7) . ?
Tb1 N1A 2.576(6) . ?
Tb1 N8A 2.576(5) . ?
Tb1 N8B 2.580(6) . ?
N1A C2A 1.308(9) . ?
N1A C6A 1.350(10) . ?
C2A C3A 1.409(11) . ?
C2A N7A 1.414(9) . ?
C3A C4A 1.344(15) . ?
C4A C5A 1.402(16) . ?
C5A C6A 1.349(13) . ?
N7A N8A 1.365(8) . ?
N7A C71A 1.443(10) . ?
N8A C9A 1.306(9) . ?
C9A C10A 1.423(11) . ?
C10A N14A 1.322(10) . ?
C10A N11A 1.355(9) . ?
N11A C12A 1.372(12) . ?
N11A C11A 1.462(11) . ?
C12A C13A 1.349(13) . ?
C13A N14A 1.381(10) . ?
N1B C2B 1.333(9) . ?
N1B C6B 1.343(10) . ?
C2B N7B 1.380(10) . ?
C2B C3B 1.416(11) . ?
C3B C4B 1.366(13) . ?
C4B C5B 1.371(14) . ?
C5B C6B 1.388(12) . ?
N7B N8B 1.349(8) . ?
N7B C71B 1.468(10) . ?
N8B C9B 1.282(9) . ?
C9B C10B 1.425(10) . ?
C10B N14B 1.326(9) . ?
C10B N11B 1.362(9) . ?
N11B C12B 1.376(10) . ?
N11B C11B 1.449(9) . ?
C12B C13B 1.348(11) . ?
C13B N14B 1.381(10) . ?
S1C O11C 1.347(11) . ?
S1C O12C 1.432(10) . ?
S1C O13C 1.442(5) . ?
S1C C1C 1.732(12) . ?
C1C F12C 1.26(2) . ?
C1C F13C 1.284(13) . ?
C1C F11C 1.316(19) . ?
N1D C2D 1.117(12) . ?
C2D C3D 1.461(16) . ?
S1E O12E 1.360(7) . ?
S1E O11E 1.415(5) . ?
S1E O13E 1.608(8) . ?
S1E C1E 1.774(8) . ?
C1E F13E 1.322(9) . ?
C1E F11E 1.337(9) . ?
C1E F12E 1.358(9) . ?
S1F O13F 1.424(7) . ?
S1F O12F 1.427(7) . ?
S1F O11F 1.433(6) . ?
S1F C1F 1.817(14) . ?
C1F F12F 1.277(14) . ?
C1F F13F 1.301(16) . ?
C1F F11F 1.331(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3A H3A O12C 0.93 2.58 3.504(13) 171.7 4_565
C6A H6A O13C 0.93 2.46 3.122(10) 128.1 .
C71A H71B O12C 0.96 2.52 3.396(14) 152.1 4_565
C9A H9A O12F 0.93 2.42 3.148(10) 134.8 1_554
C12A H12A F12F 0.93 2.51 3.349(14) 149.7 3_656
C13A H13A O11F 0.93 2.44 3.268(10) 148.8 3_656
C6B H6B O11E 0.93 2.55 3.135(10) 121.4 .
C9B H9B O13F 0.93 2.52 3.410(10) 159.3 4_565
C11B H11D O13F 0.96 2.49 3.405(14) 159.6 4_565
C11B H11E O11F 0.96 2.35 3.253(11) 156.4 3_666
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
C6A N1A C2A C3A 1.2(12) . . . . ?
Tb1 N1A C2A C3A -173.8(7) . . . . ?
C6A N1A C2A N7A -177.3(7) . . . . ?
Tb1 N1A C2A N7A 7.7(9) . . . . ?
N1A C2A C3A C4A 2.4(17) . . . . ?
N7A C2A C3A C4A -179.1(11) . . . . ?
C2A C3A C4A C5A -2(2) . . . . ?
C3A C4A C5A C6A -1(2) . . . . ?
C4A C5A C6A N1A 5(2) . . . . ?
C2A N1A C6A C5A -5.3(14) . . . . ?
Tb1 N1A C6A C5A 169.9(9) . . . . ?
N1A C2A N7A N8A 2.6(10) . . . . ?
C3A C2A N7A N8A -176.0(8) . . . . ?
N1A C2A N7A C71A -171.2(8) . . . . ?
C3A C2A N7A C71A 10.2(13) . . . . ?
C2A N7A N8A C9A 177.9(7) . . . . ?
C71A N7A N8A C9A -8.1(11) . . . . ?
C2A N7A N8A Tb1 -11.8(8) . . . . ?
C71A N7A N8A Tb1 162.1(7) . . . . ?
N7A N8A C9A C10A 176.8(7) . . . . ?
Tb1 N8A C9A C10A 6.1(9) . . . . ?
N8A C9A C10A N14A -0.1(12) . . . . ?
N8A C9A C10A N11A -178.3(7) . . . . ?
N14A C10A N11A C12A -1.0(10) . . . . ?
C9A C10A N11A C12A 177.4(8) . . . . ?
N14A C10A N11A C11A -177.7(9) . . . . ?
C9A C10A N11A C11A 0.8(14) . . . . ?
C10A N11A C12A C13A 1.4(10) . . . . ?
C11A N11A C12A C13A 178.1(9) . . . . ?
N11A C12A C13A N14A -1.3(11) . . . . ?
N11A C10A N14A C13A 0.2(9) . . . . ?
C9A C10A N14A C13A -178.2(8) . . . . ?
N11A C10A N14A Tb1 172.3(5) . . . . ?
C9A C10A N14A Tb1 -6.1(10) . . . . ?
C12A C13A N14A C10A 0.7(10) . . . . ?
C12A C13A N14A Tb1 -168.8(7) . . . . ?
C6B N1B C2B N7B -177.6(8) . . . . ?
Tb1 N1B C2B N7B 6.5(10) . . . . ?
C6B N1B C2B C3B 1.4(12) . . . . ?
Tb1 N1B C2B C3B -174.4(6) . . . . ?
N1B C2B C3B C4B 0.4(14) . . . . ?
N7B C2B C3B C4B 179.4(9) . . . . ?
C2B C3B C4B C5B -3.2(16) . . . . ?
C3B C4B C5B C6B 4.0(16) . . . . ?
C2B N1B C6B C5B -0.5(13) . . . . ?
Tb1 N1B C6B C5B 175.5(7) . . . . ?
C4B C5B C6B N1B -2.2(14) . . . . ?
N1B C2B N7B N8B -7.3(11) . . . . ?
C3B C2B N7B N8B 173.7(8) . . . . ?
N1B C2B N7B C71B 177.0(9) . . . . ?
C3B C2B N7B C71B -2.0(13) . . . . ?
C2B N7B N8B C9B -173.8(7) . . . . ?
C71B N7B N8B C9B 2.2(12) . . . . ?
C2B N7B N8B Tb1 4.9(9) . . . . ?
C71B N7B N8B Tb1 -179.2(7) . . . . ?
N7B N8B C9B C10B 179.5(7) . . . . ?
Tb1 N8B C9B C10B 0.8(9) . . . . ?
N8B C9B C10B N14B 7.2(11) . . . . ?
N8B C9B C10B N11B -174.3(7) . . . . ?
N14B C10B N11B C12B 1.1(8) . . . . ?
C9B C10B N11B C12B -177.6(7) . . . . ?
N14B C10B N11B C11B -176.0(8) . . . . ?
C9B C10B N11B C11B 5.3(12) . . . . ?
C10B N11B C12B C13B -1.0(9) . . . . ?
C11B N11B C12B C13B 176.1(8) . . . . ?
N11B C12B C13B N14B 0.6(10) . . . . ?
N11B C10B N14B C13B -0.7(8) . . . . ?
C9B C10B N14B C13B 178.0(7) . . . . ?
N11B C10B N14B Tb1 169.8(4) . . . . ?
C9B C10B N14B Tb1 -11.5(9) . . . . ?
C12B C13B N14B C10B 0.1(9) . . . . ?
C12B C13B N14B Tb1 -167.5(6) . . . . ?
O11C S1C O13C Tb1 -109.2(14) . . . . ?
O12C S1C O13C Tb1 25.9(15) . . . . ?
C1C S1C O13C Tb1 136.8(14) . . . . ?
O11C S1C C1C F12C -173.0(13) . . . . ?
O12C S1C C1C F12C 67.8(13) . . . . ?
O13C S1C C1C F12C -51.7(14) . . . . ?
O11C S1C C1C F13C 59.6(17) . . . . ?
O12C S1C C1C F13C -59.5(17) . . . . ?
O13C S1C C1C F13C -179.1(14) . . . . ?
O11C S1C C1C F11C -65.6(14) . . . . ?
O12C S1C C1C F11C 175.2(13) . . . . ?
O13C S1C C1C F11C 55.7(14) . . . . ?
O12E S1E O11E Tb1 5.7(15) . . . . ?
O13E S1E O11E Tb1 -100.8(11) . . . . ?
C1E S1E O11E Tb1 162.2(9) . . . . ?
O12E S1E C1E F13E 79.7(12) . . . . ?
O11E S1E C1E F13E -76.5(9) . . . . ?
O13E S1E C1E F13E 178.8(9) . . . . ?
O12E S1E C1E F11E -42.1(13) . . . . ?
O11E S1E C1E F11E 161.7(9) . . . . ?
O13E S1E C1E F11E 57.1(10) . . . . ?
O12E S1E C1E F12E -152.7(10) . . . . ?
O11E S1E C1E F12E 51.1(10) . . . . ?
O13E S1E C1E F12E -53.6(9) . . . . ?
O13F S1F C1F F12F 179.9(12) . . . . ?
O12F S1F C1F F12F -58.6(13) . . . . ?
O11F S1F C1F F12F 59.8(13) . . . . ?
O13F S1F C1F F13F 55.6(10) . . . . ?
O12F S1F C1F F13F 177.1(9) . . . . ?
O11F S1F C1F F13F -64.6(10) . . . . ?
O13F S1F C1F F11F -62.9(10) . . . . ?
O12F S1F C1F F11F 58.6(10) . . . . ?
O11F S1F C1F F11F 177.0(9) . . . . ?
