#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:37:58 +0300 (Fri, 06 May 2016) $
#$Revision: 182720 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/88/7038859.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_7038859
loop_
_publ_author_name
'Murashima, Kensuke'
'Karasawa, Satoru'
'Yoza, Kenji'
'Inagaki, Yuji'
'Koga, Noboru'
_publ_section_title
;
 3- and 4-(α-diazobenzyl)pyridine-N-oxides as photoresponsive magnetic
 couplers for 2p-4f heterospin systems: formation of carbene-Tb(III) and
 carbene-Dy(III) single-molecule magnets.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7067
_journal_page_last               7077
_journal_paper_doi               10.1039/c6dt00420b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C76 H44 Cl12 F18 N6 O14 S6 Tb2'
_chemical_formula_sum            'C76 H44 Cl12 F18 N6 O14 S6 Tb2'
_chemical_formula_weight         2542.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-10-29 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                100.957(3)
_cell_angle_beta                 101.137(3)
_cell_angle_gamma                93.548(3)
_cell_formula_units_Z            1
_cell_length_a                   12.697(3)
_cell_length_b                   13.700(3)
_cell_length_c                   13.882(3)
_cell_measurement_temperature    90
_cell_volume                     2313.9(9)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12543
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.528
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1246.00
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.20
_refine_diff_density_min         -2.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1425P)²+5.0592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                7783
_reflns_number_total             9588
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6dt00420b2.cif
_cod_data_source_block           2dp_Tb
_cod_depositor_comments
'Adding full bibliography for 7038855--7038859.cif.'
_cod_original_cell_volume        2313.8(8)
_cod_database_code               7038859
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb38 Tb 0.64407(3) -0.03250(2) 0.57914(2) 0.02400(15) Uani 1 2 d .
Cl1 Cl 0.5259(5) 0.4864(3) 0.7351(5) 0.127(2) Uani 1 2 d .
Cl2 Cl 0.4452(5) 0.4187(4) 0.8920(3) 0.1154(16) Uani 1 2 d .
Cl7 Cl 0.3016(4) 0.4869(4) 0.7430(4) 0.1056(13) Uani 1 2 d .
Cl8 Cl 0.0503(4) 0.3291(4) 0.9112(4) 0.1255(18) Uani 1 2 d .
Cl10 Cl 0.1872(8) 0.4926(5) 1.0431(6) 0.193(4) Uani 1 2 d .
Cl11 Cl 0.2270(5) 0.2955(4) 1.0499(5) 0.1323(19) Uani 1 2 d .
S1 S 0.9564(2) 0.2263(2) 0.63041(19) 0.0545(7) Uani 1 2 d .
S2 S 0.5224(2) -0.24184(18) 0.80251(17) 0.0479(6) Uani 1 2 d .
S3 S 0.99546(19) 0.02118(19) 0.82911(17) 0.0467(6) Uani 1 2 d .
F1 F 0.7044(5) -0.4198(4) 0.6586(6) 0.0661(18) Uani 1 2 d .
F2 F 0.5562(5) -0.3858(4) 0.5724(5) 0.0570(15) Uani 1 2 d .
F3 F 0.6940(7) -0.4075(4) 0.5061(6) 0.077(2) Uani 1 2 d .
F4 F 0.6860(7) -0.2220(5) 0.2518(5) 0.072(2) Uani 1 2 d .
F5 F 0.7814(6) -0.1181(5) 0.2052(4) 0.071(2) Uani 1 2 d .
F6 F 0.6184(6) -0.0950(5) 0.2092(4) 0.0699(18) Uani 1 2 d .
F7 F 0.7228(6) 0.2410(4) 0.9539(4) 0.0611(17) Uani 1 2 d .
F8 F 0.6394(7) 0.2878(5) 0.8272(6) 0.085(2) Uani 1 2 d .
F9 F 0.8004(7) 0.2567(6) 0.8350(6) 0.100(3) Uani 1 2 d .
O1 O 0.5775(4) -0.0807(4) 0.7126(4) 0.0276(11) Uani 1 2 d .
O2 O 0.6559(4) 0.1091(4) 0.7058(4) 0.0307(11) Uani 1 2 d .
O3 O 0.6659(4) -0.0885(4) 0.4151(4) 0.0309(11) Uani 1 2 d .
O4 O 0.7829(4) 0.0711(4) 0.5514(4) 0.0278(11) Uani 1 2 d .
O5 O 0.8015(4) -0.0558(4) 0.6853(4) 0.0292(11) Uani 1 2 d .
O6 O 0.6491(5) -0.2066(4) 0.5608(4) 0.0340(12) Uani 1 2 d .
O7 O 0.5422(4) 0.0842(3) 0.4935(4) 0.0264(10) Uani 1 2 d .
N1 N 0.5948(5) 0.1711(4) 0.4850(4) 0.0264(13) Uani 1 2 d .
N2 N 0.7260(6) 0.1751(5) 0.2357(5) 0.0388(16) Uani 1 2 d .
N3 N 0.6992(8) 0.1120(7) 0.1678(7) 0.060(2) Uani 1 2 d .
C1 C 0.6425(6) 0.1690(5) 0.4058(5) 0.0270(15) Uani 1 2 d .
C2 C 0.7050(6) 0.2526(6) 0.3979(6) 0.0310(16) Uani 1 2 d .
C3 C 0.7133(7) 0.3373(6) 0.4726(6) 0.0349(17) Uani 1 2 d .
C4 C 0.6032(7) 0.2521(6) 0.5582(6) 0.0348(17) Uani 1 2 d .
C5 C 0.6623(7) 0.3372(6) 0.5500(6) 0.0382(19) Uani 1 2 d .
C6 C 0.7587(7) 0.2489(7) 0.3131(7) 0.0389(19) Uani 1 2 d .
C7 C 0.8470(7) 0.3208(6) 0.3044(7) 0.0412(19) Uani 1 2 d .
C8 C 0.9296(7) 0.3613(7) 0.3868(8) 0.046(2) Uani 1 2 d .
C9 C 0.8525(8) 0.3468(8) 0.2126(8) 0.050(2) Uani 1 2 d .
C10 C 1.0175(9) 0.4507(8) 0.2882(11) 0.064(3) Uani 1 2 d .
C11 C 0.9365(11) 0.4095(9) 0.2034(10) 0.069(3) Uani 1 2 d .
C12 C 0.9418(6) 0.1400(6) 0.5209(5) 0.0291(15) Uani 1 2 d .
C13 C 1.0773(8) 0.2752(8) 0.6204(8) 0.051(2) Uani 1 2 d .
C14 C 1.1088(7) 0.2308(7) 0.5366(7) 0.043(2) Uani 1 2 d .
C15 C 1.0341(5) 0.1508(4) 0.4676(5) 0.0198(13) Uani 1 2 d .
C16 C 0.8449(6) 0.0681(5) 0.4903(5) 0.0285(15) Uani 1 2 d .
C17 C 0.8242(6) 0.0028(6) 0.3959(5) 0.0309(16) Uani 1 2 d .
C18 C 0.7353(7) -0.0668(6) 0.3656(5) 0.0322(17) Uani 1 2 d .
C19 C 0.7065(8) -0.1259(7) 0.2568(6) 0.043(2) Uani 1 2 d .
C20 C 0.9352(7) -0.0993(7) 0.8076(6) 0.0386(18) Uani 1 2 d .
C21 C 0.9890(8) -0.1565(8) 0.8682(7) 0.046(2) Uani 1 2 d .
C22 C 1.0812(8) -0.0988(9) 0.9325(8) 0.056(3) Uani 1 2 d .
C23 C 1.0947(8) -0.0029(9) 0.9192(7) 0.054(3) Uani 1 2 d .
C24 C 0.8355(6) -0.1252(6) 0.7277(6) 0.0312(16) Uani 1 2 d .
C25 C 0.7855(7) -0.2238(6) 0.7017(6) 0.0378(18) Uani 1 2 d .
C26 C 0.7001(7) -0.2556(6) 0.6209(6) 0.0367(18) Uani 1 2 d .
C27 C 0.6634(9) -0.3675(7) 0.5897(8) 0.049(2) Uani 1 2 d .
C28 C 0.5703(7) -0.1207(6) 0.8657(6) 0.0335(17) Uani 1 2 d .
C29 C 0.5709(7) -0.1065(6) 0.9698(6) 0.0355(17) Uani 1 2 d .
C30 C 0.5284(9) -0.1985(7) 0.9902(7) 0.050(2) Uani 1 2 d .
C31 C 0.5010(10) -0.2741(8) 0.9084(7) 0.054(3) Uani 1 2 d .
C32 C 0.5996(6) -0.0496(6) 0.8071(5) 0.0302(16) Uani 1 2 d .
C33 C 0.6468(6) 0.0487(6) 0.8539(6) 0.0308(16) Uani 1 2 d .
C34 C 0.7093(7) 0.2263(6) 0.8562(6) 0.0396(19) Uani 1 2 d .
C35 C 0.6679(6) 0.1189(6) 0.8001(6) 0.0314(16) Uani 1 2 d .
C36 C 0.4177(12) 0.4242(11) 0.7640(12) 0.087(4) Uani 1 2 d .
C37 C 1.0143(9) 0.4276(8) 0.3787(10) 0.059(3) Uani 1 2 d .
C39 C 0.1818(13) 0.3723(14) 0.9759(12) 0.100(6) Uani 1 2 d .
H1 H 0.63332 0.11112 0.35626 0.0324 Uiso 1 2 calc R
H3 H 0.75422 0.39492 0.46969 0.0419 Uiso 1 2 calc R
H4 H 0.57044 0.25116 0.61247 0.0418 Uiso 1 2 calc R
H5 H 0.66729 0.39539 0.59834 0.0458 Uiso 1 2 calc R
H8 H 0.92843 0.34402 0.44826 0.0554 Uiso 1 2 calc R
H9 H 0.79794 0.32086 0.15669 0.0605 Uiso 1 2 calc R
H10A H 1.07393 0.49434 0.28237 0.0771 Uiso 1 2 calc R
H11 H 0.93983 0.42466 0.14144 0.0832 Uiso 1 2 calc R
H13 H 1.11859 0.32764 0.66783 0.0610 Uiso 1 2 calc R
H14 H 1.17513 0.25027 0.52338 0.0521 Uiso 1 2 calc R
H15 H 1.04144 0.11502 0.40563 0.0238 Uiso 1 2 calc R
H17 H 0.87167 0.00672 0.35315 0.0370 Uiso 1 2 calc R
H21 H 0.96802 -0.22302 0.86729 0.0556 Uiso 1 2 calc R
H22 H 1.12842 -0.12394 0.97952 0.0673 Uiso 1 2 calc R
H23 H 1.15174 0.04363 0.95549 0.0647 Uiso 1 2 calc R
H29 H 0.5947 -0.04754 1.01702 0.0426 Uiso 1 2 calc R
H30 H 0.52056 -0.20554 1.05384 0.0601 Uiso 1 2 calc R
H31 H 0.47288 -0.33768 0.91076 0.0649 Uiso 1 2 calc R
H33 H 0.66401 0.06603 0.92362 0.0370 Uiso 1 2 calc R
H36 H 0.40353 0.35626 0.72301 0.1038 Uiso 1 2 calc R
H37 H 1.06797 0.45555 0.43469 0.0704 Uiso 1 2 calc R
H39 H 0.22769 0.37266 0.92671 0.1199 Uiso 1 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Tb Tb -0.1723 4.1537
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Tb38 O2 71.74(18) yes . .
O1 Tb38 O3 143.93(17) yes . .
O1 Tb38 O4 140.30(15) yes . .
O1 Tb38 O5 78.04(19) yes . .
O1 Tb38 O6 72.52(19) yes . .
O1 Tb38 O7 116.37(18) yes . .
O1 Tb38 O7 76.99(17) yes . 2_656
O2 Tb38 O3 144.0(2) yes . .
O2 Tb38 O4 77.27(18) yes . .
O2 Tb38 O5 80.66(18) yes . .
O2 Tb38 O6 139.39(19) yes . .
O2 Tb38 O7 76.53(17) yes . .
O2 Tb38 O7 108.52(17) yes . 2_656
O3 Tb38 O4 71.92(17) yes . .
O3 Tb38 O5 106.94(19) yes . .
O3 Tb38 O6 74.82(19) yes . .
O3 Tb38 O7 79.48(18) yes . .
O3 Tb38 O7 83.38(18) yes . 2_656
O4 Tb38 O5 72.92(19) yes . .
O4 Tb38 O6 122.3(2) yes . .
O4 Tb38 O7 78.57(17) yes . .
O4 Tb38 O7 137.61(18) yes . 2_656
O5 Tb38 O6 73.63(18) yes . .
O5 Tb38 O7 146.70(16) yes . .
O5 Tb38 O7 148.83(19) yes . 2_656
O6 Tb38 O7 138.03(16) yes . .
O6 Tb38 O7 81.27(18) yes . 2_656
O7 Tb38 O7 63.11(16) yes . 2_656
C12 S1 C13 92.7(5) yes . .
C28 S2 C31 91.6(4) yes . .
C20 S3 C23 91.0(5) yes . .
Tb38 O1 C32 133.7(5) yes . .
Tb38 O2 C35 131.1(5) yes . .
Tb38 O3 C18 134.2(4) yes . .
Tb38 O4 C16 137.4(4) yes . .
Tb38 O5 C24 135.9(5) yes . .
Tb38 O6 C26 129.1(4) yes . .
Tb38 O7 Tb38 116.9(2) yes . 2_656
Tb38 O7 N1 119.2(4) yes . .
Tb38 O7 N1 123.8(4) yes 2_656 .
O7 N1 C1 117.8(5) yes . .
O7 N1 C4 119.0(7) yes . .
C1 N1 C4 123.1(7) yes . .
N3 N2 C6 178.7(10) yes . .
N1 C1 C2 120.3(6) yes . .
C1 C2 C3 117.2(8) yes . .
C1 C2 C6 120.0(7) yes . .
C3 C2 C6 122.8(8) yes . .
C2 C3 C5 120.8(8) yes . .
N1 C4 C5 117.4(8) yes . .
C3 C5 C4 121.2(7) yes . .
N2 C6 C2 117.6(8) yes . .
N2 C6 C7 115.4(8) yes . .
C2 C6 C7 127.0(7) yes . .
C6 C7 C8 120.7(9) yes . .
C6 C7 C9 121.3(8) yes . .
C8 C7 C9 118.0(9) yes . .
C7 C8 C37 121.1(10) yes . .
C7 C9 C11 121.4(9) yes . .
C11 C10 C37 120.7(11) yes . .
C9 C11 C10 119.4(13) yes . .
S1 C12 C15 113.1(5) yes . .
S1 C12 C16 118.0(6) yes . .
C15 C12 C16 128.9(6) yes . .
S1 C13 C14 113.3(7) yes . .
C13 C14 C15 117.2(8) yes . .
C12 C15 C14 103.6(6) yes . .
O4 C16 C12 116.4(6) yes . .
O4 C16 C17 123.8(7) yes . .
C12 C16 C17 119.8(7) yes . .
C16 C17 C18 121.4(8) yes . .
O3 C18 C17 128.8(7) yes . .
O3 C18 C19 111.5(7) yes . .
C17 C18 C19 119.6(8) yes . .
F4 C19 F5 105.5(8) yes . .
F4 C19 F6 107.2(7) yes . .
F4 C19 C18 112.0(8) yes . .
F5 C19 F6 107.7(8) yes . .
F5 C19 C18 115.0(7) yes . .
F6 C19 C18 109.1(7) yes . .
S3 C20 C21 113.3(6) yes . .
S3 C20 C24 116.3(7) yes . .
C21 C20 C24 130.4(8) yes . .
C20 C21 C22 109.6(9) yes . .
C21 C22 C23 114.1(10) yes . .
S3 C23 C22 112.1(7) yes . .
O5 C24 C20 116.9(7) yes . .
O5 C24 C25 123.6(7) yes . .
C20 C24 C25 119.5(8) yes . .
C24 C25 C26 122.4(8) yes . .
O6 C26 C25 130.1(7) yes . .
O6 C26 C27 111.8(7) yes . .
C25 C26 C27 117.9(8) yes . .
F1 C27 F2 106.9(9) yes . .
F1 C27 F3 106.1(8) yes . .
F1 C27 C26 113.5(7) yes . .
F2 C27 F3 107.1(8) yes . .
F2 C27 C26 111.8(8) yes . .
F3 C27 C26 111.0(9) yes . .
S2 C28 C29 112.1(6) yes . .
S2 C28 C32 117.9(5) yes . .
C29 C28 C32 130.0(7) yes . .
C28 C29 C30 108.6(7) yes . .
C29 C30 C31 114.0(9) yes . .
S2 C31 C30 113.6(8) yes . .
O1 C32 C28 115.7(6) yes . .
O1 C32 C33 123.0(7) yes . .
C28 C32 C33 121.3(6) yes . .
C32 C33 C35 122.3(7) yes . .
F7 C34 F8 106.3(8) yes . .
F7 C34 F9 107.8(7) yes . .
F7 C34 C35 115.0(8) yes . .
F8 C34 F9 105.9(8) yes . .
F8 C34 C35 109.4(6) yes . .
F9 C34 C35 111.8(8) yes . .
O2 C35 C33 128.8(6) yes . .
O2 C35 C34 112.2(7) yes . .
C33 C35 C34 119.0(7) yes . .
Cl1 C36 Cl2 110.2(8) yes . .
Cl1 C36 Cl7 111.2(9) yes . .
Cl2 C36 Cl7 106.7(9) yes . .
C8 C37 C10 119.4(10) yes . .
Cl8 C39 Cl10 110.6(10) yes . .
Cl8 C39 Cl11 109.8(11) yes . .
Cl10 C39 Cl11 111.4(9) yes . .
N1 C1 H1 119.840 no . .
C2 C1 H1 119.837 no . .
C2 C3 H3 119.613 no . .
C5 C3 H3 119.608 no . .
N1 C4 H4 121.281 no . .
C5 C4 H4 121.285 no . .
C3 C5 H5 119.407 no . .
C4 C5 H5 119.404 no . .
C7 C8 H8 119.470 no . .
C37 C8 H8 119.468 no . .
C7 C9 H9 119.320 no . .
C11 C9 H9 119.320 no . .
C11 C10 H10A 119.627 no . .
C37 C10 H10A 119.634 no . .
C9 C11 H11 120.283 no . .
C10 C11 H11 120.280 no . .
S1 C13 H13 123.334 no . .
C14 C13 H13 123.337 no . .
C13 C14 H14 121.428 no . .
C15 C14 H14 121.421 no . .
C12 C15 H15 128.192 no . .
C14 C15 H15 128.200 no . .
C16 C17 H17 119.326 no . .
C18 C17 H17 119.320 no . .
C20 C21 H21 125.217 no . .
C22 C21 H21 125.211 no . .
C21 C22 H22 122.955 no . .
C23 C22 H22 122.962 no . .
S3 C23 H23 123.966 no . .
C22 C23 H23 123.968 no . .
C28 C29 H29 125.690 no . .
C30 C29 H29 125.689 no . .
C29 C30 H30 122.984 no . .
C31 C30 H30 122.975 no . .
S2 C31 H31 123.200 no . .
C30 C31 H31 123.193 no . .
C32 C33 H33 118.865 no . .
C35 C33 H33 118.868 no . .
Cl1 C36 H36 109.541 no . .
Cl2 C36 H36 109.543 no . .
Cl7 C36 H36 109.537 no . .
C8 C37 H37 120.306 no . .
C10 C37 H37 120.294 no . .
Cl8 C39 H39 108.319 no . .
Cl10 C39 H39 108.325 no . .
Cl11 C39 H39 108.330 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Tb38 O1 2.363(6) yes .
Tb38 O2 2.334(5) yes .
Tb38 O3 2.336(5) yes .
Tb38 O4 2.330(5) yes .
Tb38 O5 2.321(5) yes .
Tb38 O6 2.357(5) yes .
Tb38 O7 2.455(5) yes .
Tb38 O7 2.390(5) yes 2_656
Cl1 C36 1.724(18) yes .
Cl2 C36 1.761(17) yes .
Cl7 C36 1.755(17) yes .
Cl8 C39 1.744(16) yes .
Cl10 C39 1.723(18) yes .
Cl11 C39 1.66(2) yes .
S1 C12 1.710(7) yes .
S1 C13 1.679(11) yes .
S2 C28 1.735(7) yes .
S2 C31 1.678(12) yes .
S3 C20 1.722(9) yes .
S3 C23 1.692(10) yes .
F1 C27 1.347(13) yes .
F2 C27 1.335(12) yes .
F3 C27 1.326(14) yes .
F4 C19 1.312(11) yes .
F5 C19 1.308(13) yes .
F6 C19 1.321(11) yes .
F7 C34 1.307(10) yes .
F8 C34 1.321(12) yes .
F9 C34 1.310(13) yes .
O1 C32 1.270(8) yes .
O2 C35 1.267(9) yes .
O3 C18 1.271(11) yes .
O4 C16 1.261(10) yes .
O5 C24 1.267(10) yes .
O6 C26 1.274(10) yes .
O7 N1 1.365(8) yes .
N1 C1 1.351(10) yes .
N1 C4 1.337(9) yes .
N2 N3 1.131(10) yes .
N2 C6 1.309(10) yes .
C1 C2 1.387(11) yes .
C2 C3 1.385(10) yes .
C2 C6 1.464(13) yes .
C3 C5 1.357(14) yes .
C4 C5 1.383(12) yes .
C6 C7 1.485(13) yes .
C7 C8 1.393(12) yes .
C7 C9 1.399(16) yes .
C8 C37 1.400(15) yes .
C9 C11 1.368(17) yes .
C10 C11 1.404(17) yes .
C10 C37 1.36(2) yes .
C12 C15 1.516(11) yes .
C12 C16 1.467(10) yes .
C13 C14 1.349(15) yes .
C14 C15 1.464(10) yes .
C16 C17 1.407(9) yes .
C17 C18 1.376(11) yes .
C18 C19 1.534(10) yes .
C20 C21 1.373(14) yes .
C20 C24 1.487(10) yes .
C21 C22 1.417(12) yes .
C22 C23 1.365(18) yes .
C24 C25 1.407(11) yes .
C25 C26 1.381(11) yes .
C26 C27 1.529(12) yes .
C28 C29 1.420(12) yes .
C28 C32 1.457(12) yes .
C29 C30 1.438(14) yes .
C30 C31 1.356(12) yes .
C32 C33 1.418(10) yes .
C33 C35 1.369(12) yes .
C34 C35 1.536(10) yes .
C1 H1 0.930 no .
C3 H3 0.930 no .
C4 H4 0.930 no .
C5 H5 0.930 no .
C8 H8 0.930 no .
C9 H9 0.930 no .
C10 H10A 0.930 no .
C11 H11 0.930 no .
C13 H13 0.930 no .
C14 H14 0.930 no .
C15 H15 0.930 no .
C17 H17 0.930 no .
C21 H21 0.930 no .
C22 H22 0.930 no .
C23 H23 0.930 no .
C29 H29 0.930 no .
C30 H30 0.930 no .
C31 H31 0.930 no .
C33 H33 0.930 no .
C36 H36 0.980 no .
C37 H37 0.930 no .
C39 H39 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S1 O4 2.859(5) no .
S2 F2 3.538(7) no .
S2 O1 2.848(6) no .
S2 N2 3.312(8) no 2_656
S2 N3 3.470(11) no 2_656
S2 C1 3.572(8) no 2_656
S2 C2 3.577(8) no 2_656
S3 O5 2.854(5) no .
F1 O6 3.502(9) no .
F1 C25 2.727(10) no .
F2 O6 2.703(8) no .
F2 C3 3.486(10) no 2_656
F2 C4 3.323(10) no 2_656
F2 C5 3.141(11) no 2_656
F2 C25 3.506(9) no .
F3 O6 2.836(8) no .
F3 C25 3.298(9) no .
F4 O3 2.694(8) no .
F4 C17 3.493(9) no .
F5 O3 3.477(9) no .
F5 N3 3.481(12) no .
F5 C17 2.778(9) no .
F6 O3 2.787(8) no .
F6 N3 3.149(12) no .
F6 C17 3.312(9) no .
F6 C32 3.499(11) no 2_656
F6 C33 3.442(10) no 2_656
F7 O2 3.487(7) no .
F7 C33 2.753(9) no .
F8 O2 2.739(8) no .
F8 C33 3.371(10) no .
F9 O2 2.749(8) no .
F9 C33 3.433(11) no .
O1 N1 3.147(7) no 2_656
O1 C1 3.003(8) no 2_656
O1 C24 3.344(10) no .
O1 C25 3.396(11) no .
O1 C26 3.138(10) no .
O1 C35 2.842(8) no .
O2 N1 3.297(8) no .
O2 C4 3.105(10) no .
O2 C32 2.928(10) no .
O3 C1 3.582(9) no .
O3 C16 2.913(8) no .
O4 N1 2.908(8) no .
O4 C1 2.999(9) no .
O4 C4 3.472(10) no .
O4 C18 2.827(8) no .
O5 C16 3.565(10) no .
O5 C26 2.853(9) no .
O5 C32 3.329(10) no .
O5 C33 3.498(10) no .
O5 C35 3.352(9) no .
O6 N1 3.127(9) no 2_656
O6 C4 3.270(10) no 2_656
O6 C24 2.964(8) no .
O7 C5 3.578(9) no .
N1 C3 2.702(10) no .
N1 C16 3.547(10) no .
N2 C1 2.782(11) no .
N2 C8 3.556(10) no .
N2 C9 2.869(13) no .
N3 C1 3.472(12) no .
N3 C2 3.387(12) no .
N3 C7 3.346(11) no .
N3 C9 3.537(14) no .
N3 C28 3.376(13) no 2_656
N3 C29 3.577(12) no 2_656
C1 C5 2.713(10) no .
C1 C16 3.128(11) no .
C1 C17 3.344(11) no .
C1 C18 3.489(11) no .
C2 C4 2.782(13) no .
C2 C8 3.179(13) no .
C2 C16 3.478(11) no .
C3 C7 3.125(14) no .
C3 C8 3.220(14) no .
C7 C10 2.787(15) no .
C8 C11 2.765(18) no .
C8 C14 3.576(14) no .
C8 C15 3.530(12) no .
C9 C37 2.772(14) no .
C15 C17 3.121(9) no .
C21 C25 3.075(12) no .
C24 C32 3.533(12) no .
C29 C33 3.112(13) no .
Cl1 F1 3.000(10) no 1_565
Cl1 F2 3.173(9) no 1_565
Cl1 F8 3.494(9) no .
Cl2 Cl2 3.370(6) no 2_667
Cl2 F4 3.183(7) no 2_656
Cl2 F8 3.301(11) no .
Cl7 F3 3.434(9) no 2_656
Cl7 C7 3.425(11) no 2_666
Cl7 C9 3.144(12) no 2_666
Cl7 C11 3.565(15) no 2_666
Cl8 F9 3.176(9) no 1_455
Cl10 F8 3.568(9) no 2_667
Cl10 F9 3.507(10) no 2_667
Cl11 C30 3.552(13) no 2_657
Cl11 C31 3.431(14) no 2_657
S3 F5 3.211(8) no 2_756
F1 Cl1 3.000(10) no 1_545
F1 C5 3.347(9) no 1_545
F1 C10 3.535(13) no 2_756
F2 Cl1 3.173(9) no 1_545
F2 F2 3.437(7) no 2_646
F3 Cl7 3.434(9) no 2_656
F3 C3 3.469(10) no 1_545
F3 C14 3.584(13) no 2_756
F4 Cl2 3.183(7) no 2_656
F4 C13 3.378(12) no 2_756
F4 C14 3.556(11) no 2_756
F4 C36 2.943(17) no 2_656
F5 S3 3.211(8) no 2_756
F5 C23 3.165(14) no 2_756
F6 C29 3.232(10) no 1_554
F6 C30 3.063(10) no 1_554
F7 C22 3.568(13) no 2_757
F7 C30 3.467(14) no 2_657
F8 Cl1 3.494(9) no .
F8 Cl2 3.301(11) no .
F8 Cl10 3.568(9) no 2_667
F8 C36 3.537(18) no .
F9 Cl8 3.176(9) no 1_655
F9 Cl10 3.507(10) no 2_667
O3 C14 3.589(11) no 2_756
O5 C15 3.399(9) no 2_756
O6 C14 3.599(12) no 2_756
N3 C22 3.348(16) no 2_756
N3 C23 3.400(15) no 2_756
C3 F3 3.469(10) no 1_565
C5 F1 3.347(9) no 1_565
C7 Cl7 3.425(11) no 2_666
C9 Cl7 3.144(12) no 2_666
C9 C21 3.538(15) no 2_756
C10 F1 3.535(13) no 2_756
C11 Cl7 3.565(15) no 2_666
C13 F4 3.378(12) no 2_756
C14 F3 3.584(13) no 2_756
C14 F4 3.556(11) no 2_756
C14 O3 3.589(11) no 2_756
C14 O6 3.599(12) no 2_756
C14 C18 3.388(13) no 2_756
C15 O5 3.399(9) no 2_756
C15 C16 3.547(10) no 2_756
C15 C17 3.452(10) no 2_756
C15 C24 3.415(11) no 2_756
C16 C15 3.547(10) no 2_756
C17 C15 3.452(10) no 2_756
C18 C14 3.388(13) no 2_756
C21 C9 3.538(15) no 2_756
C22 F7 3.568(13) no 2_757
C22 N3 3.348(16) no 2_756
C22 C23 3.498(15) no 2_757
C23 F5 3.165(14) no 2_756
C23 N3 3.400(15) no 2_756
C23 C22 3.498(15) no 2_757
C23 C23 3.585(15) no 2_757
C24 C15 3.415(11) no 2_756
C29 F6 3.232(10) no 1_556
C29 C29 3.572(12) no 2_657
C30 Cl11 3.552(13) no 2_657
C30 F6 3.063(10) no 1_556
C30 F7 3.467(14) no 2_657
C31 Cl11 3.431(14) no 2_657
C36 F4 2.943(17) no 2_656
C36 F8 3.537(18) no .
S1 H8 3.2240 no .
S1 H14 3.4203 no .
S1 H15 3.5952 no .
S2 H1 3.4972 no 2_656
S2 H29 3.5247 no .
S2 H30 3.4342 no .
S3 H21 3.4923 no .
S3 H22 3.4342 no .
F2 H5 3.3050 no 2_656
F5 H17 2.4434 no .
F6 H1 3.1252 no .
F6 H17 3.4896 no .
F7 H33 2.3992 no .
F8 H4 2.8755 no .
F8 H33 3.5529 no .
F9 H33 3.5804 no .
O1 H1 2.6405 no 2_656
O1 H33 3.1742 no .
O2 H4 2.7057 no .
O2 H33 3.1724 no .
O3 H1 3.0289 no .
O3 H4 3.5389 no 2_656
O3 H17 3.1844 no .
O4 H1 3.1543 no .
O4 H17 3.1660 no .
O6 H4 3.2510 no 2_656
O7 H1 2.4837 no .
O7 H4 2.5143 no .
N1 H5 3.1647 no .
N2 H1 2.4794 no .
N2 H9 2.6490 no .
N2 H17 3.4916 no .
N3 H1 2.8984 no .
N3 H9 3.0949 no .
C1 H3 3.2108 no .
C1 H4 3.2013 no .
C2 H5 3.2182 no .
C2 H8 2.9267 no .
C3 H1 3.2116 no .
C3 H4 3.2276 no .
C3 H8 2.8149 no .
C4 H1 3.1906 no .
C4 H3 3.2214 no .
C6 H1 2.6235 no .
C6 H3 2.6713 no .
C6 H8 2.6504 no .
C6 H9 2.6656 no .
C7 H3 2.8270 no .
C7 H11 3.2516 no .
C7 H37 3.2681 no .
C8 H3 2.7220 no .
C8 H9 3.2337 no .
C8 H10A 3.2250 no .
C9 H8 3.2353 no .
C9 H10A 3.2297 no .
C10 H8 3.2181 no .
C10 H9 3.2330 no .
C11 H37 3.2444 no .
C12 H8 3.1501 no .
C12 H13 3.3663 no .
C12 H14 3.2321 no .
C12 H17 2.6324 no .
C13 H8 3.0830 no .
C13 H15 3.2824 no .
C14 H8 3.0386 no .
C15 H8 3.0741 no .
C15 H13 3.2735 no .
C15 H17 2.7766 no .
C16 H1 3.1164 no .
C16 H15 3.0406 no .
C17 H1 2.9366 no .
C17 H15 3.0400 no .
C18 H1 2.8430 no .
C19 H1 3.5319 no .
C19 H17 2.6470 no .
C20 H22 3.1586 no .
C20 H23 3.3516 no .
C21 H23 3.2135 no .
C23 H21 3.2129 no .
C24 H21 2.8961 no .
C25 H21 2.9296 no .
C28 H30 3.2049 no .
C28 H31 3.3628 no .
C28 H33 2.6606 no .
C29 H31 3.2222 no .
C29 H33 2.8144 no .
C31 H29 3.2234 no .
C32 H1 3.3125 no 2_656
C32 H29 2.9216 no .
C33 H29 2.9843 no .
C34 H4 3.5895 no .
C34 H33 2.6184 no .
C35 H4 3.5249 no .
C37 H11 3.2382 no .
H1 H17 3.4307 no .
H3 H5 2.2728 no .
H3 H8 2.4154 no .
H4 H5 2.3227 no .
H8 H13 3.5573 no .
H8 H14 3.5063 no .
H8 H15 3.5258 no .
H8 H37 2.3265 no .
H9 H11 2.2929 no .
H9 H31 3.4192 no 2_656
H10A H11 2.3323 no .
H10A H37 2.2897 no .
H13 H14 2.3456 no .
H14 H15 2.5247 no .
H14 H37 3.5240 no .
H15 H17 2.4424 no .
H21 H22 2.4588 no .
H22 H23 2.3905 no .
H29 H30 2.4874 no .
H29 H33 2.4320 no .
H30 H31 2.3710 no .
Cl1 H4 3.4804 no .
Cl1 H5 3.0123 no .
Cl1 H31 3.2881 no 1_565
Cl2 H30 3.1851 no 2_657
Cl2 H31 3.2899 no 1_565
Cl2 H31 3.1634 no 2_657
Cl2 H39 2.9444 no .
Cl7 H9 3.1892 no 2_666
Cl7 H13 2.9700 no 1_455
Cl7 H31 3.3458 no 1_565
Cl7 H39 3.4771 no .
Cl8 H11 3.5846 no 2_666
Cl10 H11 3.1906 no 2_666
Cl11 H21 3.1097 no 2_657
Cl11 H23 3.4540 no 1_455
S3 H15 3.3630 no 2_756
S3 H17 3.2794 no 2_756
S3 H22 3.4612 no 2_757
F1 H3 3.4687 no 1_545
F1 H5 2.4954 no 1_545
F1 H10A 3.0689 no 2_756
F1 H37 3.4137 no 2_756
F2 H5 3.4416 no 1_545
F3 H3 2.8379 no 1_545
F3 H5 3.2280 no 1_545
F3 H14 2.7784 no 2_756
F3 H36 3.4017 no 2_656
F3 H37 3.1202 no 2_756
F4 H13 3.0795 no 2_756
F4 H14 3.3792 no 2_756
F4 H30 3.1746 no 1_554
F4 H36 2.2224 no 2_656
F4 H39 3.3139 no 2_656
F5 H23 2.8675 no 2_756
F5 H29 3.4964 no 1_554
F5 H30 3.5611 no 1_554
F6 H29 2.8294 no 1_554
F6 H30 2.4457 no 1_554
F7 H9 2.7738 no 1_556
F7 H22 2.6941 no 2_757
F7 H30 3.0766 no 2_657
F7 H31 3.5672 no 2_657
F8 H30 3.1378 no 2_657
F8 H36 3.3364 no .
F9 H22 3.4410 no 2_757
O3 H14 3.2131 no 2_756
O4 H15 3.5504 no 2_756
O5 H15 2.6482 no 2_756
O6 H14 2.7594 no 2_756
N3 H22 3.2879 no 2_756
N3 H23 3.3797 no 2_756
N3 H29 2.7839 no 1_554
N3 H33 3.2641 no 1_554
C8 H37 3.1674 no 2_766
C9 H21 3.1682 no 2_756
C10 H13 3.5958 no 2_766
C10 H21 3.4766 no 2_756
C11 H21 2.9748 no 2_756
C16 H15 3.3883 no 2_756
C18 H14 3.3366 no 2_756
C19 H30 3.2631 no 1_554
C19 H36 3.4547 no 2_656
C20 H15 2.9996 no 2_756
C21 H23 3.4876 no 2_757
C22 H33 3.4118 no 2_757
C24 H14 3.5532 no 2_756
C24 H15 2.6604 no 2_756
C25 H14 3.2150 no 2_756
C25 H15 3.3123 no 2_756
C26 H14 2.7919 no 2_756
C27 H5 3.2758 no 1_545
C27 H14 3.3232 no 2_756
C28 H29 3.5833 no 2_657
C29 H23 3.4781 no 2_757
C29 H29 3.0751 no 2_657
C30 H33 3.3983 no 2_657
C33 H22 3.2766 no 2_757
C33 H30 3.3680 no 2_657
C34 H22 3.3417 no 2_757
C34 H30 3.4051 no 2_657
C35 H22 3.5911 no 2_757
C35 H30 3.5439 no 2_657
C36 H31 3.4532 no 1_565
C37 H8 3.5036 no 2_766
C37 H37 3.1687 no 2_766
H3 F1 3.4687 no 1_565
H3 F3 2.8379 no 1_565
H3 H37 2.8796 no 2_766
H4 Cl1 3.4804 no .
H4 H36 3.1166 no .
H5 Cl1 3.0123 no .
H5 F1 2.4954 no 1_565
H5 F2 3.4416 no 1_565
H5 F3 3.2280 no 1_565
H5 C27 3.2758 no 1_565
H5 H10A 3.4862 no 2_766
H8 C37 3.5036 no 2_766
H8 H37 2.9055 no 2_766
H9 Cl7 3.1892 no 2_666
H9 F7 2.7738 no 1_554
H9 H21 3.3829 no 2_756
H9 H22 3.2838 no 2_756
H10A F1 3.0689 no 2_756
H10A H5 3.4862 no 2_766
H11 Cl8 3.5846 no 2_666
H11 Cl10 3.1906 no 2_666
H11 H21 3.0565 no 2_756
H13 Cl7 2.9700 no 1_655
H13 F4 3.0795 no 2_756
H13 C10 3.5958 no 2_766
H13 H36 3.5313 no 1_655
H13 H39 3.5132 no 1_655
H14 F3 2.7784 no 2_756
H14 F4 3.3792 no 2_756
H14 O3 3.2131 no 2_756
H14 O6 2.7594 no 2_756
H14 C18 3.3366 no 2_756
H14 C24 3.5532 no 2_756
H14 C25 3.2150 no 2_756
H14 C26 2.7919 no 2_756
H14 C27 3.3232 no 2_756
H15 S3 3.3630 no 2_756
H15 O4 3.5504 no 2_756
H15 O5 2.6482 no 2_756
H15 C16 3.3883 no 2_756
H15 C20 2.9996 no 2_756
H15 C24 2.6604 no 2_756
H15 C25 3.3123 no 2_756
H17 S3 3.2794 no 2_756
H21 Cl11 3.1097 no 2_657
H21 C9 3.1682 no 2_756
H21 C10 3.4766 no 2_756
H21 C11 2.9748 no 2_756
H21 H9 3.3829 no 2_756
H21 H11 3.0565 no 2_756
H22 S3 3.4612 no 2_757
H22 F7 2.6941 no 2_757
H22 F9 3.4410 no 2_757
H22 N3 3.2879 no 2_756
H22 C33 3.2766 no 2_757
H22 C34 3.3417 no 2_757
H22 C35 3.5911 no 2_757
H22 H9 3.2838 no 2_756
H22 H33 2.7112 no 2_757
H23 Cl11 3.4540 no 1_655
H23 F5 2.8675 no 2_756
H23 N3 3.3797 no 2_756
H23 C21 3.4876 no 2_757
H23 C29 3.4781 no 2_757
H23 H29 3.1639 no 2_757
H23 H33 3.2285 no 2_757
H29 F5 3.4964 no 1_556
H29 F6 2.8294 no 1_556
H29 N3 2.7839 no 1_556
H29 C28 3.5833 no 2_657
H29 C29 3.0751 no 2_657
H29 H23 3.1639 no 2_757
H29 H29 2.8082 no 2_657
H29 H33 3.5435 no 2_657
H30 Cl2 3.1851 no 2_657
H30 F4 3.1746 no 1_556
H30 F5 3.5611 no 1_556
H30 F6 2.4457 no 1_556
H30 F7 3.0766 no 2_657
H30 F8 3.1378 no 2_657
H30 C19 3.2631 no 1_556
H30 C33 3.3680 no 2_657
H30 C34 3.4051 no 2_657
H30 C35 3.5439 no 2_657
H30 H33 3.1390 no 2_657
H31 Cl1 3.2881 no 1_545
H31 Cl2 3.2899 no 1_545
H31 Cl2 3.1634 no 2_657
H31 Cl7 3.3458 no 1_545
H31 F7 3.5672 no 2_657
H31 C36 3.4532 no 1_545
H33 N3 3.2641 no 1_556
H33 C22 3.4118 no 2_757
H33 C30 3.3983 no 2_657
H33 H22 2.7112 no 2_757
H33 H23 3.2285 no 2_757
H33 H29 3.5435 no 2_657
H33 H30 3.1390 no 2_657
H36 F3 3.4017 no 2_656
H36 F4 2.2224 no 2_656
H36 F8 3.3364 no .
H36 C19 3.4547 no 2_656
H36 H4 3.1166 no .
H36 H13 3.5313 no 1_455
H37 F1 3.4137 no 2_756
H37 F3 3.1202 no 2_756
H37 C8 3.1674 no 2_766
H37 C37 3.1687 no 2_766
H37 H3 2.8796 no 2_766
H37 H8 2.9055 no 2_766
H37 H37 2.8948 no 2_766
H39 Cl2 2.9444 no .
H39 Cl7 3.4771 no .
H39 F4 3.3139 no 2_656
H39 H13 3.5132 no 1_455
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Tb38 O2 C35 28.7(4) no . . .
O2 Tb38 O1 C32 -31.3(4) no . . .
O1 Tb38 O3 C18 -149.1(4) no . . .
O3 Tb38 O1 C32 155.1(4) no . . .
O1 Tb38 O4 C16 141.2(4) no . . .
O4 Tb38 O1 C32 9.2(6) no . . .
O1 Tb38 O5 C24 52.9(5) no . . .
O5 Tb38 O1 C32 52.7(4) no . . .
O1 Tb38 O6 C26 -60.2(5) no . . .
O6 Tb38 O1 C32 129.1(5) no . . .
O1 Tb38 O7 Tb38 -57.8(2) no . . 2_656
O1 Tb38 O7 N1 125.7(3) no . . .
O7 Tb38 O1 C32 -95.4(5) no . . .
O1 Tb38 O7 Tb38 128.9(2) no . 2_656 2_656
O1 Tb38 O7 N1 -47.4(3) no . 2_656 2_656
O7 Tb38 O1 C32 -146.1(5) no 2_656 . .
O2 Tb38 O3 C18 41.3(7) no . . .
O3 Tb38 O2 C35 -157.7(4) no . . .
O2 Tb38 O4 C16 -179.6(5) no . . .
O4 Tb38 O2 C35 -126.2(5) no . . .
O2 Tb38 O5 C24 126.1(5) no . . .
O5 Tb38 O2 C35 -51.7(5) no . . .
O2 Tb38 O6 C26 -30.9(7) no . . .
O6 Tb38 O2 C35 -0.8(6) no . . .
O2 Tb38 O7 Tb38 -119.2(3) no . . 2_656
O2 Tb38 O7 N1 64.3(3) no . . .
O7 Tb38 O2 C35 152.7(5) no . . .
O2 Tb38 O7 Tb38 63.6(3) no . 2_656 2_656
O2 Tb38 O7 N1 -112.8(3) no . 2_656 2_656
O7 Tb38 O2 C35 97.5(5) no 2_656 . .
O3 Tb38 O4 C16 -18.5(5) no . . .
O4 Tb38 O3 C18 8.8(5) no . . .
O3 Tb38 O5 C24 -90.1(5) no . . .
O5 Tb38 O3 C18 -56.2(5) no . . .
O3 Tb38 O6 C26 135.3(5) no . . .
O6 Tb38 O3 C18 -123.4(5) no . . .
O3 Tb38 O7 Tb38 87.9(2) no . . 2_656
O3 Tb38 O7 N1 -88.6(3) no . . .
O7 Tb38 O3 C18 90.1(5) no . . .
O3 Tb38 O7 Tb38 -81.5(2) no . 2_656 2_656
O3 Tb38 O7 N1 102.1(4) no . 2_656 2_656
O7 Tb38 O3 C18 153.9(5) no 2_656 . .
O4 Tb38 O5 C24 -154.5(5) no . . .
O5 Tb38 O4 C16 96.4(5) no . . .
O4 Tb38 O6 C26 78.8(5) no . . .
O6 Tb38 O4 C16 39.3(5) no . . .
O4 Tb38 O7 Tb38 161.3(2) no . . 2_656
O4 Tb38 O7 N1 -15.2(3) no . . .
O7 Tb38 O4 C16 -101.1(5) no . . .
O4 Tb38 O7 Tb38 -27.7(4) no . 2_656 2_656
O4 Tb38 O7 N1 155.9(3) no . 2_656 2_656
O7 Tb38 O4 C16 -76.0(6) no 2_656 . .
O5 Tb38 O6 C26 22.1(5) no . . .
O6 Tb38 O5 C24 -22.1(5) no . . .
O5 Tb38 O7 Tb38 -167.2(3) no . . 2_656
O5 Tb38 O7 N1 16.2(5) no . . .
O7 Tb38 O5 C24 173.2(4) no . . .
O5 Tb38 O7 Tb38 166.5(3) no . 2_656 2_656
O5 Tb38 O7 N1 -9.9(6) no . 2_656 2_656
O7 Tb38 O5 C24 15.6(7) no 2_656 . .
O6 Tb38 O7 Tb38 35.1(4) no . . 2_656
O6 Tb38 O7 N1 -141.4(3) no . . .
O7 Tb38 O6 C26 -170.5(4) no . . .
O6 Tb38 O7 Tb38 -157.1(3) no . 2_656 2_656
O6 Tb38 O7 N1 26.5(3) no . 2_656 2_656
O7 Tb38 O6 C26 -139.2(5) no 2_656 . .
O7 Tb38 O7 Tb38 0.00(19) no . 2_656 2_656
O7 Tb38 O7 N1 -176.3(4) no . 2_656 2_656
O7 Tb38 O7 Tb38 0.00(19) no 2_656 . 2_656
O7 Tb38 O7 N1 -176.5(4) no 2_656 . .
C12 S1 C13 C14 0.9(8) no . . .
C13 S1 C12 C15 -3.0(6) no . . .
C13 S1 C12 C16 177.8(6) no . . .
C28 S2 C31 C30 -0.4(8) no . . .
C31 S2 C28 C29 1.0(7) no . . .
C31 S2 C28 C32 -177.1(7) no . . .
C20 S3 C23 C22 -0.6(7) no . . .
C23 S3 C20 C21 0.5(7) no . . .
C23 S3 C20 C24 -179.3(6) no . . .
Tb38 O1 C32 C28 -158.0(4) no . . .
Tb38 O1 C32 C33 23.9(11) no . . .
Tb38 O2 C35 C33 -21.0(12) no . . .
Tb38 O2 C35 C34 160.6(4) no . . .
Tb38 O3 C18 C17 -1.3(13) no . . .
Tb38 O3 C18 C19 -177.9(4) no . . .
Tb38 O4 C16 C12 -162.2(4) no . . .
Tb38 O4 C16 C17 19.7(11) no . . .
Tb38 O5 C24 C20 -167.6(4) no . . .
Tb38 O5 C24 C25 13.9(12) no . . .
Tb38 O6 C26 C25 -17.0(14) no . . .
Tb38 O6 C26 C27 168.5(4) no . . .
Tb38 O7 N1 C1 86.7(5) no . . .
Tb38 O7 N1 C4 -88.9(6) no . . .
Tb38 O7 N1 C1 -89.5(6) no 2_656 . .
Tb38 O7 N1 C4 94.9(5) no 2_656 . .
O7 N1 C1 C2 -174.4(5) no . . .
O7 N1 C4 C5 176.4(5) no . . .
C1 N1 C4 C5 1.0(11) no . . .
C4 N1 C1 C2 1.1(10) no . . .
N1 C1 C2 C3 -1.7(10) no . . .
N1 C1 C2 C6 178.5(6) no . . .
C1 C2 C3 C5 0.3(11) no . . .
C1 C2 C6 N2 15.6(11) no . . .
C1 C2 C6 C7 -164.7(7) no . . .
C3 C2 C6 N2 -164.3(7) no . . .
C3 C2 C6 C7 15.4(13) no . . .
C6 C2 C3 C5 -179.9(7) no . . .
C2 C3 C5 C4 1.8(12) no . . .
N1 C4 C5 C3 -2.4(12) no . . .
N2 C6 C7 C8 -141.2(8) no . . .
N2 C6 C7 C9 36.1(12) no . . .
C2 C6 C7 C8 39.1(13) no . . .
C2 C6 C7 C9 -143.6(8) no . . .
C6 C7 C8 C37 178.7(7) no . . .
C6 C7 C9 C11 -177.0(8) no . . .
C8 C7 C9 C11 0.4(14) no . . .
C9 C7 C8 C37 1.3(13) no . . .
C7 C8 C37 C10 -1.8(15) no . . .
C7 C9 C11 C10 -1.6(17) no . . .
C11 C10 C37 C8 0.5(16) no . . .
C37 C10 C11 C9 1.2(17) no . . .
S1 C12 C15 C14 3.9(7) no . . .
S1 C12 C16 O4 -4.8(9) no . . .
S1 C12 C16 C17 173.4(5) no . . .
C15 C12 C16 O4 176.0(7) no . . .
C15 C12 C16 C17 -5.8(12) no . . .
C16 C12 C15 C14 -176.9(7) no . . .
S1 C13 C14 C15 1.5(12) no . . .
C13 C14 C15 C12 -3.4(10) no . . .
O4 C16 C17 C18 -3.2(12) no . . .
C12 C16 C17 C18 178.8(6) no . . .
C16 C17 C18 O3 -5.4(13) no . . .
C16 C17 C18 C19 171.0(6) no . . .
O3 C18 C19 F4 -50.6(10) no . . .
O3 C18 C19 F5 -171.0(7) no . . .
O3 C18 C19 F6 68.0(9) no . . .
C17 C18 C19 F4 132.5(8) no . . .
C17 C18 C19 F5 12.1(12) no . . .
C17 C18 C19 F6 -109.0(9) no . . .
S3 C20 C21 C22 -0.3(10) no . . .
S3 C20 C24 O5 -2.5(10) no . . .
S3 C20 C24 C25 176.1(5) no . . .
C21 C20 C24 O5 177.8(9) no . . .
C21 C20 C24 C25 -3.6(14) no . . .
C24 C20 C21 C22 179.4(8) no . . .
C20 C21 C22 C23 -0.1(13) no . . .
C21 C22 C23 S3 0.5(13) no . . .
O5 C24 C25 C26 6.0(14) no . . .
C20 C24 C25 C26 -172.6(7) no . . .
C24 C25 C26 O6 -3.4(16) no . . .
C24 C25 C26 C27 170.8(8) no . . .
O6 C26 C27 F1 -171.2(8) no . . .
O6 C26 C27 F2 -50.2(11) no . . .
O6 C26 C27 F3 69.4(10) no . . .
C25 C26 C27 F1 13.5(14) no . . .
C25 C26 C27 F2 134.6(9) no . . .
C25 C26 C27 F3 -105.9(10) no . . .
S2 C28 C29 C30 -1.3(8) no . . .
S2 C28 C32 O1 6.5(10) no . . .
S2 C28 C32 C33 -175.3(5) no . . .
C29 C28 C32 O1 -171.1(8) no . . .
C29 C28 C32 C33 7.1(13) no . . .
C32 C28 C29 C30 176.5(8) no . . .
C28 C29 C30 C31 1.0(11) no . . .
C29 C30 C31 S2 -0.3(13) no . . .
O1 C32 C33 C35 2.8(12) no . . .
C28 C32 C33 C35 -175.2(7) no . . .
C32 C33 C35 O2 -4.0(13) no . . .
C32 C33 C35 C34 174.4(6) no . . .
F7 C34 C35 O2 179.8(7) no . . .
F7 C34 C35 C33 1.2(11) no . . .
F8 C34 C35 O2 60.2(10) no . . .
F8 C34 C35 C33 -118.4(8) no . . .
F9 C34 C35 O2 -56.8(9) no . . .
F9 C34 C35 C33 124.6(8) no . . .
