#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/54/7105470.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_7105470
loop_
_publ_author_name
'Li, Dong-Ping'
'Wang, Tian-Wei'
'Li, Cheng-Hui'
'Liu, Dong-Sheng'
'Li, Yi-Zhi'
'You, Xiao-Zeng'
_publ_section_title
;
 Single-ion magnets based on mononuclear lanthanide complexes with
 chiral Schiff base ligands [Ln(FTA)3L] (Ln = Sm, Eu, Gd, Tb and Dy).
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2929
_journal_page_last               2931
_journal_paper_doi               10.1039/b924547b
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C44 H32 F9 N2 O11 Tb'
_chemical_formula_sum            'C44 H32 F9 N2 O11 Tb'
_chemical_formula_weight         1094.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.4758(16)
_cell_length_b                   10.4758(16)
_cell_length_c                   34.546(7)
_cell_measurement_reflns_used    3467
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      2.24
_cell_volume                     3283.2(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            17671
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.055P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                4813
_reflns_number_total             5850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924547b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P 32 '
_cod_original_sg_symbol_H-M      'P3(2) '
_cod_database_code               7105470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3856(10) 0.3282(11) 0.0614(3) 0.045(2) Uani 1 1 d . . .
C2 C 0.4176(12) 0.3495(11) 0.1035(3) 0.046(2) Uani 1 1 d . . .
C3 C 0.2988(10) 0.2999(11) 0.1283(3) 0.040(2) Uani 1 1 d . . .
H3 H 0.2035 0.2547 0.1184 0.048 Uiso 1 1 calc R . .
C4 C 0.3233(11) 0.3185(10) 0.1700(3) 0.041(2) Uani 1 1 d . . .
C5 C 0.1977(10) 0.2976(11) 0.1941(3) 0.042(2) Uani 1 1 d . . .
C6 C 0.1972(11) 0.3165(11) 0.2324(3) 0.047(2) Uani 1 1 d . . .
H6 H 0.2746 0.3427 0.2497 0.057 Uiso 1 1 calc R . .
C7 C 0.0570(11) 0.2888(11) 0.2408(3) 0.049(3) Uani 1 1 d . . .
H7 H 0.0212 0.2896 0.2653 0.059 Uiso 1 1 calc R . .
C8 C -0.0188(11) 0.2608(11) 0.2081(3) 0.045(3) Uani 1 1 d . . .
H8 H -0.1150 0.2425 0.2060 0.054 Uiso 1 1 calc R . .
C9 C 0.9503(11) 0.3268(11) 0.0826(3) 0.045(2) Uani 1 1 d . . .
C10 C 0.8324(11) 0.2913(10) 0.1101(4) 0.047(3) Uani 1 1 d . . .
C11 C 0.7215(12) 0.1440(12) 0.1128(3) 0.053(3) Uani 1 1 d . . .
H11 H 0.7280 0.0738 0.0978 0.063 Uiso 1 1 calc R . .
C12 C 0.5987(11) 0.0986(10) 0.1379(3) 0.048(2) Uani 1 1 d . . .
C13 C 0.4917(12) -0.0632(11) 0.1407(3) 0.053(3) Uani 1 1 d . . .
C14 C 0.3653(12) -0.1185(12) 0.1579(4) 0.060(3) Uani 1 1 d . . .
H14 H 0.3239 -0.0680 0.1697 0.072 Uiso 1 1 calc R . .
C15 C 0.3042(11) -0.2721(10) 0.1547(3) 0.049(3) Uani 1 1 d . . .
H15 H 0.2134 -0.3436 0.1644 0.059 Uiso 1 1 calc R . .
C16 C 0.3973(12) -0.2961(11) 0.1358(4) 0.055(3) Uani 1 1 d . . .
H16 H 0.3842 -0.3893 0.1309 0.065 Uiso 1 1 calc R . .
C17 C 0.6807(11) 0.2644(11) 0.2898(3) 0.044(2) Uani 1 1 d . . .
C18 C 0.7508(10) 0.3749(12) 0.2584(3) 0.046(2) Uani 1 1 d . . .
C19 C 0.8780(10) 0.5047(11) 0.2625(3) 0.051(3) Uani 1 1 d . . .
H19 H 0.9230 0.5235 0.2867 0.061 Uiso 1 1 calc R . .
C20 C 0.9468(11) 0.6107(12) 0.2351(4) 0.052(3) Uani 1 1 d . . .
C21 C 1.0754(11) 0.7567(12) 0.2453(3) 0.047(3) Uani 1 1 d . . .
C22 C 1.1401(11) 0.8713(12) 0.2244(3) 0.051(3) Uani 1 1 d . . .
H22 H 1.1097 0.8795 0.1997 0.061 Uiso 1 1 calc R . .
C23 C 1.2581(12) 0.9794(12) 0.2426(4) 0.059(3) Uani 1 1 d . . .
H23 H 1.3239 1.0718 0.2325 0.070 Uiso 1 1 calc R . .
C24 C 1.2632(12) 0.9315(12) 0.2765(4) 0.056(3) Uani 1 1 d . . .
H24 H 1.3305 0.9852 0.2959 0.067 Uiso 1 1 calc R . .
C25 C 0.6069(10) 0.6311(10) 0.3317(3) 0.042(2) Uani 1 1 d . . .
H25 H 0.6726 0.5959 0.3308 0.050 Uiso 1 1 calc R . .
C26 C 0.5625(11) 0.6582(12) 0.3672(3) 0.056(3) Uani 1 1 d . . .
H26 H 0.5985 0.6411 0.3900 0.067 Uiso 1 1 calc R . .
C27 C 0.4643(11) 0.7109(10) 0.3685(3) 0.049(3) Uani 1 1 d . . .
H27 H 0.4346 0.7290 0.3923 0.059 Uiso 1 1 calc R . .
C28 C 0.4104(12) 0.7364(12) 0.3344(3) 0.052(3) Uani 1 1 d . . .
H28 H 0.3447 0.7716 0.3353 0.063 Uiso 1 1 calc R . .
C29 C 0.4548(11) 0.7093(13) 0.2989(3) 0.051(3) Uani 1 1 d . . .
H29 H 0.4188 0.7264 0.2760 0.062 Uiso 1 1 calc R . .
C30 C 0.5531(12) 0.6567(12) 0.2975(4) 0.050(3) Uani 1 1 d . . .
C31 C 0.6035(11) 0.6227(12) 0.2594(3) 0.044(2) Uani 1 1 d . . .
H31A H 0.7037 0.6428 0.2629 0.053 Uiso 1 1 calc R . .
H31B H 0.5427 0.5177 0.2546 0.053 Uiso 1 1 calc R . .
C32 C 0.6006(11) 0.7022(10) 0.2232(3) 0.044(2) Uani 1 1 d . . .
H32 H 0.4979 0.6692 0.2163 0.053 Uiso 1 1 calc R . .
C33 C 0.6839(13) 0.8662(12) 0.2252(4) 0.058(3) Uani 1 1 d . . .
H33A H 0.6167 0.9046 0.2243 0.069 Uiso 1 1 calc R . .
H33B H 0.7399 0.8988 0.2491 0.069 Uiso 1 1 calc R . .
C34 C 0.7594(11) 0.7885(9) 0.1762(3) 0.041(2) Uani 1 1 d . . .
C35 C 0.8591(10) 0.7979(10) 0.1463(3) 0.043(2) Uani 1 1 d . . .
C36 C 1.0545(12) 0.8998(12) 0.1061(3) 0.052(3) Uani 1 1 d . . .
H36A H 1.1517 0.9282 0.1161 0.063 Uiso 1 1 calc R . .
H36B H 1.0650 0.9521 0.0821 0.063 Uiso 1 1 calc R . .
C37 C 0.9600(13) 0.7265(13) 0.0998(3) 0.055(3) Uani 1 1 d . . .
H37 H 1.0201 0.6825 0.1070 0.066 Uiso 1 1 calc R . .
C38 C 0.9024(11) 0.6786(11) 0.0614(3) 0.046(2) Uani 1 1 d . . .
H38A H 0.8192 0.5792 0.0633 0.055 Uiso 1 1 calc R . .
H38B H 0.9776 0.6734 0.0463 0.055 Uiso 1 1 calc R . .
C39 C 0.8519(12) 0.7725(12) 0.0387(4) 0.048(3) Uani 1 1 d . . .
C40 C 0.9510(12) 0.8744(11) 0.0124(3) 0.052(3) Uani 1 1 d . . .
H40 H 1.0402 0.8784 0.0076 0.062 Uiso 1 1 calc R . .
C41 C 0.9167(12) 0.9704(11) -0.0066(4) 0.054(3) Uani 1 1 d . . .
H41 H 0.9830 1.0386 -0.0241 0.065 Uiso 1 1 calc R . .
C42 C 0.7834(11) 0.9645(12) 0.0007(3) 0.051(3) Uani 1 1 d . . .
H42 H 0.7604 1.0287 -0.0120 0.062 Uiso 1 1 calc R . .
C43 C 0.6843(13) 0.8626(12) 0.0269(3) 0.051(3) Uani 1 1 d . . .
H43 H 0.5950 0.8586 0.0318 0.061 Uiso 1 1 calc R . .
C44 C 0.7185(11) 0.7666(12) 0.0459(3) 0.049(2) Uani 1 1 d . . .
H44 H 0.6522 0.6984 0.0635 0.058 Uiso 1 1 calc R . .
F1 F 0.3909(7) 0.4429(7) 0.0460(2) 0.0608(17) Uani 1 1 d . . .
F2 F 0.4700(7) 0.3076(7) 0.0421(2) 0.0598(18) Uani 1 1 d . . .
F3 F 0.2517(6) 0.2153(7) 0.05143(19) 0.0557(15) Uani 1 1 d . . .
F4 F 0.9273(6) 0.3739(7) 0.0488(2) 0.0510(15) Uani 1 1 d . . .
F5 F 0.9780(6) 0.2210(6) 0.07475(19) 0.0511(15) Uani 1 1 d . . .
F6 F 1.0804(6) 0.4370(6) 0.0933(2) 0.0561(17) Uani 1 1 d . . .
F7 F 0.7639(6) 0.2932(6) 0.32046(19) 0.0544(16) Uani 1 1 d . . .
F8 F 0.6447(7) 0.1276(6) 0.27817(19) 0.0511(16) Uani 1 1 d . . .
F9 F 0.5499(7) 0.2509(6) 0.30041(18) 0.0526(15) Uani 1 1 d . . .
N1 N 0.8395(9) 0.6827(10) 0.1296(3) 0.050(2) Uani 1 1 d . . .
N2 N 0.6667(9) 0.6678(8) 0.1928(3) 0.046(2) Uani 1 1 d . . .
O1 O 0.5518(7) 0.4133(7) 0.1119(2) 0.0457(16) Uani 1 1 d . . .
O2 O 0.4460(7) 0.3652(7) 0.1863(2) 0.0474(17) Uani 1 1 d . . .
O3 O 0.0654(8) 0.2628(8) 0.1783(2) 0.0483(17) Uani 1 1 d . . .
O4 O 0.8362(7) 0.3975(8) 0.1285(2) 0.0461(18) Uani 1 1 d . . .
O5 O 0.5695(6) 0.1780(6) 0.15671(19) 0.0349(14) Uani 1 1 d . . .
O6 O 0.5205(7) -0.1636(8) 0.1236(2) 0.0511(18) Uani 1 1 d . . .
O7 O 0.6745(8) 0.3378(8) 0.2277(3) 0.056(2) Uani 1 1 d . . .
O8 O 0.9054(8) 0.6001(8) 0.2021(3) 0.0501(19) Uani 1 1 d . . .
O9 O 1.1489(8) 0.7832(8) 0.2793(2) 0.0547(19) Uani 1 1 d . . .
O10 O 0.7797(8) 0.9158(7) 0.1928(2) 0.0526(19) Uani 1 1 d . . .
O11 O 0.9710(7) 0.9298(7) 0.1339(2) 0.0499(17) Uani 1 1 d . . .
Tb1 Tb 0.68225(4) 0.44008(4) 0.166841(13) 0.03699(12) 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 0.0033 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'
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
F2 C1 F1 104.0(9) . . ?
F2 C1 F3 103.5(9) . . ?
F1 C1 F3 104.5(8) . . ?
F2 C1 C2 115.9(9) . . ?
F1 C1 C2 111.4(9) . . ?
F3 C1 C2 116.1(9) . . ?
O1 C2 C3 128.2(10) . . ?
O1 C2 C1 114.6(9) . . ?
C3 C2 C1 117.2(9) . . ?
C2 C3 C4 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
O2 C4 C3 124.8(9) . . ?
O2 C4 C5 118.0(9) . . ?
C3 C4 C5 116.9(9) . . ?
C6 C5 O3 110.8(9) . . ?
C6 C5 C4 127.1(9) . . ?
O3 C5 C4 122.0(9) . . ?
C5 C6 C7 104.9(9) . . ?
C5 C6 H6 127.5 . . ?
C7 C6 H6 127.5 . . ?
C8 C7 C6 109.0(10) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
C7 C8 O3 109.4(9) . . ?
C7 C8 H8 125.3 . . ?
O3 C8 H8 125.3 . . ?
F5 C9 F6 103.3(8) . . ?
F5 C9 F4 106.9(8) . . ?
F6 C9 F4 102.7(8) . . ?
F5 C9 C10 116.1(9) . . ?
F6 C9 C10 114.3(9) . . ?
F4 C9 C10 112.2(9) . . ?
O4 C10 C11 125.6(10) . . ?
O4 C10 C9 117.1(8) . . ?
C11 C10 C9 117.3(9) . . ?
C10 C11 C12 121.6(10) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
O5 C12 C11 126.5(9) . . ?
O5 C12 C13 116.2(9) . . ?
C11 C12 C13 117.3(10) . . ?
C14 C13 O6 115.1(9) . . ?
C14 C13 C12 123.9(11) . . ?
O6 C13 C12 121.0(10) . . ?
C13 C14 C15 104.8(10) . . ?
C13 C14 H14 127.6 . . ?
C15 C14 H14 127.6 . . ?
C16 C15 C14 107.8(9) . . ?
C16 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
C15 C16 O6 111.5(9) . . ?
C15 C16 H16 124.3 . . ?
O6 C16 H16 124.3 . . ?
F7 C17 F8 106.6(8) . . ?
F7 C17 F9 109.1(9) . . ?
F8 C17 F9 103.8(7) . . ?
F7 C17 C18 113.5(8) . . ?
F8 C17 C18 112.2(9) . . ?
F9 C17 C18 111.1(8) . . ?
O7 C18 C19 123.4(10) . . ?
O7 C18 C17 112.4(9) . . ?
C19 C18 C17 124.1(10) . . ?
C18 C19 C20 126.8(11) . . ?
C18 C19 H19 116.6 . . ?
C20 C19 H19 116.6 . . ?
O8 C20 C19 124.4(9) . . ?
O8 C20 C21 114.8(11) . . ?
C19 C20 C21 120.6(11) . . ?
C22 C21 O9 108.7(9) . . ?
C22 C21 C20 128.1(11) . . ?
O9 C21 C20 123.1(10) . . ?
C21 C22 C23 111.2(11) . . ?
C21 C22 H22 124.4 . . ?
C23 C22 H22 124.4 . . ?
C24 C23 C22 107.3(11) . . ?
C24 C23 H23 126.4 . . ?
C22 C23 H23 126.4 . . ?
C23 C24 O9 108.2(10) . . ?
C23 C24 H24 125.9 . . ?
O9 C24 H24 125.9 . . ?
C26 C25 C30 120.0(10) . . ?
C26 C25 H25 120.0 . . ?
C30 C25 H25 120.0 . . ?
C25 C26 C27 120.0(11) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0(10) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0(11) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0(12) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0(11) . . ?
C29 C30 C31 122.1(11) . . ?
C25 C30 C31 117.9(9) . . ?
C32 C31 C30 118.8(9) . . ?
C32 C31 H31A 107.6 . . ?
C30 C31 H31A 107.6 . . ?
C32 C31 H31B 107.6 . . ?
C30 C31 H31B 107.6 . . ?
H31A C31 H31B 107.0 . . ?
N2 C32 C33 104.7(9) . . ?
N2 C32 C31 109.3(9) . . ?
C33 C32 C31 115.8(9) . . ?
N2 C32 H32 109.0 . . ?
C33 C32 H32 109.0 . . ?
C31 C32 H32 109.0 . . ?
O10 C33 C32 106.5(9) . . ?
O10 C33 H33A 110.4 . . ?
C32 C33 H33A 110.4 . . ?
O10 C33 H33B 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
N2 C34 O10 116.6(9) . . ?
N2 C34 C35 123.7(9) . . ?
O10 C34 C35 118.8(8) . . ?
N1 C35 O11 118.3(9) . . ?
N1 C35 C34 120.0(9) . . ?
O11 C35 C34 121.6(8) . . ?
O11 C36 C37 104.0(8) . . ?
O11 C36 H36A 111.0 . . ?
C37 C36 H36A 111.0 . . ?
O11 C36 H36B 111.0 . . ?
C37 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C38 C37 N1 112.3(9) . . ?
C38 C37 C36 115.9(10) . . ?
N1 C37 C36 101.7(9) . . ?
C38 C37 H37 108.9 . . ?
N1 C37 H37 108.9 . . ?
C36 C37 H37 108.9 . . ?
C37 C38 C39 117.7(9) . . ?
C37 C38 H38A 107.9 . . ?
C39 C38 H38A 107.9 . . ?
C37 C38 H38B 107.9 . . ?
C39 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
C40 C39 C44 120.0(10) . . ?
C40 C39 C38 117.3(9) . . ?
C44 C39 C38 122.5(10) . . ?
C41 C40 C39 120.0(11) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0(11) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0(11) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0(10) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.0(10) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C35 N1 C37 108.1(9) . . ?
C35 N1 Tb1 115.7(7) . . ?
C37 N1 Tb1 131.6(7) . . ?
C34 N2 C32 107.9(8) . . ?
C34 N2 Tb1 112.6(6) . . ?
C32 N2 Tb1 138.8(6) . . ?
C2 O1 Tb1 134.8(7) . . ?
C4 O2 Tb1 136.3(7) . . ?
C8 O3 C5 105.8(8) . . ?
C10 O4 Tb1 138.1(6) . . ?
C12 O5 Tb1 135.5(6) . . ?
C13 O6 C16 100.6(8) . . ?
C18 O7 Tb1 137.6(7) . . ?
C20 O8 Tb1 136.0(7) . . ?
C21 O9 C24 104.4(9) . . ?
C34 O10 C33 103.8(7) . . ?
C35 O11 C36 107.4(8) . . ?
O1 Tb1 O2 73.9(3) . . ?
O1 Tb1 O4 86.1(3) . . ?
O2 Tb1 O4 147.7(2) . . ?
O1 Tb1 O7 144.3(2) . . ?
O2 Tb1 O7 78.2(3) . . ?
O4 Tb1 O7 107.2(3) . . ?
O1 Tb1 O5 79.4(2) . . ?
O2 Tb1 O5 79.8(2) . . ?
O4 Tb1 O5 71.7(2) . . ?
O7 Tb1 O5 74.0(2) . . ?
O1 Tb1 O8 145.1(2) . . ?
O2 Tb1 O8 126.5(3) . . ?
O4 Tb1 O8 84.0(3) . . ?
O7 Tb1 O8 70.4(2) . . ?
O5 Tb1 O8 128.0(2) . . ?
O1 Tb1 N1 75.7(2) . . ?
O2 Tb1 N1 122.1(3) . . ?
O4 Tb1 N1 74.9(3) . . ?
O7 Tb1 N1 139.3(2) . . ?
O5 Tb1 N1 139.3(3) . . ?
O8 Tb1 N1 69.4(2) . . ?
O1 Tb1 N2 95.2(3) . . ?
O2 Tb1 N2 70.4(2) . . ?
O4 Tb1 N2 137.8(3) . . ?
O7 Tb1 N2 96.0(3) . . ?
O5 Tb1 N2 150.0(2) . . ?
O8 Tb1 N2 71.1(3) . . ?
N1 Tb1 N2 64.8(3) . . ?
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 F2 1.211(12) . ?
C1 F1 1.291(11) . ?
C1 F3 1.352(11) . ?
C1 C2 1.482(15) . ?
C2 O1 1.251(12) . ?
C2 C3 1.380(15) . ?
C3 C4 1.461(14) . ?
C3 H3 0.9300 . ?
C4 O2 1.256(12) . ?
C4 C5 1.476(14) . ?
C5 C6 1.342(15) . ?
C5 O3 1.358(11) . ?
C6 C7 1.378(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.326(15) . ?
C7 H7 0.9300 . ?
C8 O3 1.346(12) . ?
C8 H8 0.9300 . ?
C9 F5 1.307(11) . ?
C9 F6 1.324(11) . ?
C9 F4 1.334(13) . ?
C9 C10 1.453(15) . ?
C10 O4 1.264(11) . ?
C10 C11 1.395(13) . ?
C11 C12 1.422(14) . ?
C11 H11 0.9300 . ?
C12 O5 1.208(11) . ?
C12 C13 1.496(13) . ?
C13 C14 1.293(15) . ?
C13 O6 1.365(14) . ?
C14 C15 1.407(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.298(16) . ?
C15 H15 0.9300 . ?
C16 O6 1.407(12) . ?
C16 H16 0.9300 . ?
C17 F7 1.308(11) . ?
C17 F8 1.349(12) . ?
C17 F9 1.355(12) . ?
C17 C18 1.484(14) . ?
C18 O7 1.266(13) . ?
C18 C19 1.354(13) . ?
C19 C20 1.361(17) . ?
C19 H19 0.9300 . ?
C20 O8 1.204(14) . ?
C20 C21 1.490(13) . ?
C21 C22 1.268(16) . ?
C21 O9 1.354(13) . ?
C22 C23 1.344(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.287(17) . ?
C23 H23 0.9300 . ?
C24 O9 1.413(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(14) . ?
C25 C30 1.390(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.528(15) . ?
C31 C32 1.511(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N2 1.401(13) . ?
C32 C33 1.490(14) . ?
C32 H32 0.9800 . ?
C33 O10 1.418(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N2 1.281(11) . ?
C34 O10 1.366(11) . ?
C34 C35 1.438(14) . ?
C35 N1 1.259(13) . ?
C35 O11 1.360(11) . ?
C36 O11 1.434(13) . ?
C36 C37 1.590(15) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.440(16) . ?
C37 N1 1.510(14) . ?
C37 H37 0.9800 . ?
C38 C39 1.544(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.390(14) . ?
C39 C44 1.390(13) . ?
C40 C41 1.390(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.390(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.390(15) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
N1 Tb1 2.578(9) . ?
N2 Tb1 2.628(8) . ?
O1 Tb1 2.274(7) . ?
O2 Tb1 2.291(7) . ?
O4 Tb1 2.296(6) . ?
O5 Tb1 2.411(6) . ?
O7 Tb1 2.344(8) . ?
O8 Tb1 2.416(8) . ?
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
F2 C1 C2 O1 33.2(13) . . . . ?
F1 C1 C2 O1 -85.4(11) . . . . ?
F3 C1 C2 O1 155.1(9) . . . . ?
F2 C1 C2 C3 -147.8(10) . . . . ?
F1 C1 C2 C3 93.5(11) . . . . ?
F3 C1 C2 C3 -26.0(14) . . . . ?
O1 C2 C3 C4 -0.8(17) . . . . ?
C1 C2 C3 C4 -179.6(9) . . . . ?
C2 C3 C4 O2 -7.0(15) . . . . ?
C2 C3 C4 C5 165.4(9) . . . . ?
O2 C4 C5 C6 -3.3(16) . . . . ?
C3 C4 C5 C6 -176.3(10) . . . . ?
O2 C4 C5 O3 172.8(8) . . . . ?
C3 C4 C5 O3 -0.1(14) . . . . ?
O3 C5 C6 C7 1.4(12) . . . . ?
C4 C5 C6 C7 177.9(10) . . . . ?
C5 C6 C7 C8 -2.5(12) . . . . ?
C6 C7 C8 O3 2.6(12) . . . . ?
F5 C9 C10 O4 155.4(10) . . . . ?
F6 C9 C10 O4 35.3(15) . . . . ?
F4 C9 C10 O4 -81.2(12) . . . . ?
F5 C9 C10 C11 -27.1(15) . . . . ?
F6 C9 C10 C11 -147.2(10) . . . . ?
F4 C9 C10 C11 96.3(12) . . . . ?
O4 C10 C11 C12 -0.7(19) . . . . ?
C9 C10 C11 C12 -177.9(11) . . . . ?
C10 C11 C12 O5 6(2) . . . . ?
C10 C11 C12 C13 -175.7(11) . . . . ?
O5 C12 C13 C14 8.5(19) . . . . ?
C11 C12 C13 C14 -169.7(12) . . . . ?
O5 C12 C13 O6 -173.9(10) . . . . ?
C11 C12 C13 O6 7.9(17) . . . . ?
O6 C13 C14 C15 4.1(15) . . . . ?
C12 C13 C14 C15 -178.2(11) . . . . ?
C13 C14 C15 C16 -0.5(14) . . . . ?
C14 C15 C16 O6 -3.0(13) . . . . ?
F7 C17 C18 O7 173.8(9) . . . . ?
F8 C17 C18 O7 52.9(12) . . . . ?
F9 C17 C18 O7 -62.9(12) . . . . ?
F7 C17 C18 C19 -9.7(16) . . . . ?
F8 C17 C18 C19 -130.6(11) . . . . ?
F9 C17 C18 C19 113.6(11) . . . . ?
O7 C18 C19 C20 -3.3(19) . . . . ?
C17 C18 C19 C20 -179.4(11) . . . . ?
C18 C19 C20 O8 -3.1(19) . . . . ?
C18 C19 C20 C21 171.7(11) . . . . ?
O8 C20 C21 C22 4.1(18) . . . . ?
C19 C20 C21 C22 -171.2(12) . . . . ?
O8 C20 C21 O9 -171.2(10) . . . . ?
C19 C20 C21 O9 13.6(17) . . . . ?
O9 C21 C22 C23 -0.1(14) . . . . ?
C20 C21 C22 C23 -175.9(11) . . . . ?
C21 C22 C23 C24 -2.4(15) . . . . ?
C22 C23 C24 O9 3.8(14) . . . . ?
C30 C25 C26 C27 0.0(15) . . . . ?
C25 C26 C27 C28 0.0(15) . . . . ?
C26 C27 C28 C29 0.0(15) . . . . ?
C27 C28 C29 C30 0.0(16) . . . . ?
C28 C29 C30 C25 0.0(17) . . . . ?
C28 C29 C30 C31 179.0(10) . . . . ?
C26 C25 C30 C29 0.0(16) . . . . ?
C26 C25 C30 C31 -179.0(9) . . . . ?
C29 C30 C31 C32 25.5(16) . . . . ?
C25 C30 C31 C32 -155.5(9) . . . . ?
C30 C31 C32 N2 173.2(9) . . . . ?
C30 C31 C32 C33 55.4(13) . . . . ?
N2 C32 C33 O10 7.3(12) . . . . ?
C31 C32 C33 O10 127.6(10) . . . . ?
N2 C34 C35 N1 14.2(16) . . . . ?
O10 C34 C35 N1 -177.4(9) . . . . ?
N2 C34 C35 O11 -169.3(10) . . . . ?
O10 C34 C35 O11 -0.9(15) . . . . ?
O11 C36 C37 C38 116.6(11) . . . . ?
O11 C36 C37 N1 -5.5(11) . . . . ?
N1 C37 C38 C39 80.3(12) . . . . ?
C36 C37 C38 C39 -36.0(13) . . . . ?
C37 C38 C39 C40 97.2(13) . . . . ?
C37 C38 C39 C44 -77.4(14) . . . . ?
C44 C39 C40 C41 0.0(18) . . . . ?
C38 C39 C40 C41 -174.7(11) . . . . ?
C39 C40 C41 C42 0.0(18) . . . . ?
C40 C41 C42 C43 0.0(16) . . . . ?
C41 C42 C43 C44 0.0(15) . . . . ?
C42 C43 C44 C39 0.0(16) . . . . ?
C40 C39 C44 C43 0.0(18) . . . . ?
C38 C39 C44 C43 174.4(10) . . . . ?
O11 C35 N1 C37 3.4(13) . . . . ?
C34 C35 N1 C37 -180.0(9) . . . . ?
O11 C35 N1 Tb1 162.2(7) . . . . ?
C34 C35 N1 Tb1 -21.2(12) . . . . ?
C38 C37 N1 C35 -122.9(10) . . . . ?
C36 C37 N1 C35 1.6(11) . . . . ?
C38 C37 N1 Tb1 82.9(11) . . . . ?
C36 C37 N1 Tb1 -152.5(7) . . . . ?
O10 C34 N2 C32 4.7(13) . . . . ?
C35 C34 N2 C32 173.4(9) . . . . ?
O10 C34 N2 Tb1 -167.6(7) . . . . ?
C35 C34 N2 Tb1 1.1(13) . . . . ?
C33 C32 N2 C34 -7.1(12) . . . . ?
C31 C32 N2 C34 -131.7(9) . . . . ?
C33 C32 N2 Tb1 162.0(9) . . . . ?
C31 C32 N2 Tb1 37.5(13) . . . . ?
C3 C2 O1 Tb1 17.1(17) . . . . ?
C1 C2 O1 Tb1 -164.1(7) . . . . ?
C3 C4 O2 Tb1 -1.0(15) . . . . ?
C5 C4 O2 Tb1 -173.3(6) . . . . ?
C7 C8 O3 C5 -1.7(11) . . . . ?
C6 C5 O3 C8 0.1(12) . . . . ?
C4 C5 O3 C8 -176.6(9) . . . . ?
C11 C10 O4 Tb1 -10.3(19) . . . . ?
C9 C10 O4 Tb1 166.9(8) . . . . ?
C11 C12 O5 Tb1 -1.7(19) . . . . ?
C13 C12 O5 Tb1 -179.8(7) . . . . ?
C14 C13 O6 C16 -5.6(13) . . . . ?
C12 C13 O6 C16 176.6(10) . . . . ?
C15 C16 O6 C13 5.1(12) . . . . ?
C19 C18 O7 Tb1 -1.6(18) . . . . ?
C17 C18 O7 Tb1 174.9(7) . . . . ?
C19 C20 O8 Tb1 14.3(18) . . . . ?
C21 C20 O8 Tb1 -160.7(7) . . . . ?
C22 C21 O9 C24 2.3(13) . . . . ?
C20 C21 O9 C24 178.4(10) . . . . ?
C23 C24 O9 C21 -3.8(13) . . . . ?
N2 C34 O10 C33 0.2(12) . . . . ?
C35 C34 O10 C33 -169.1(9) . . . . ?
C32 C33 O10 C34 -4.7(11) . . . . ?
N1 C35 O11 C36 -7.4(13) . . . . ?
C34 C35 O11 C36 176.0(10) . . . . ?
C37 C36 O11 C35 7.4(11) . . . . ?
C2 O1 Tb1 O2 -17.1(9) . . . . ?
C2 O1 Tb1 O4 137.4(9) . . . . ?
C2 O1 Tb1 O7 23.0(11) . . . . ?
C2 O1 Tb1 O5 65.2(9) . . . . ?
C2 O1 Tb1 O8 -149.0(9) . . . . ?
C2 O1 Tb1 N1 -147.2(9) . . . . ?
C2 O1 Tb1 N2 -84.9(9) . . . . ?
C4 O2 Tb1 O1 9.2(8) . . . . ?
C4 O2 Tb1 O4 -44.6(11) . . . . ?
C4 O2 Tb1 O7 -148.3(9) . . . . ?
C4 O2 Tb1 O5 -72.7(9) . . . . ?
C4 O2 Tb1 O8 157.1(8) . . . . ?
C4 O2 Tb1 N1 70.1(9) . . . . ?
C4 O2 Tb1 N2 110.9(9) . . . . ?
C10 O4 Tb1 O1 -69.7(11) . . . . ?
C10 O4 Tb1 O2 -18.7(14) . . . . ?
C10 O4 Tb1 O7 76.5(11) . . . . ?
C10 O4 Tb1 O5 10.4(11) . . . . ?
C10 O4 Tb1 O8 143.9(11) . . . . ?
C10 O4 Tb1 N1 -145.9(11) . . . . ?
C10 O4 Tb1 N2 -163.1(10) . . . . ?
C18 O7 Tb1 O1 -168.6(9) . . . . ?
C18 O7 Tb1 O2 -129.5(11) . . . . ?
C18 O7 Tb1 O4 83.4(11) . . . . ?
C18 O7 Tb1 O5 147.9(11) . . . . ?
C18 O7 Tb1 O8 6.5(10) . . . . ?
C18 O7 Tb1 N1 -3.3(13) . . . . ?
C18 O7 Tb1 N2 -61.0(11) . . . . ?
C12 O5 Tb1 O1 85.1(10) . . . . ?
C12 O5 Tb1 O2 160.4(10) . . . . ?
C12 O5 Tb1 O4 -4.2(10) . . . . ?
C12 O5 Tb1 O7 -119.0(10) . . . . ?
C12 O5 Tb1 O8 -70.8(11) . . . . ?
C12 O5 Tb1 N1 32.2(11) . . . . ?
C12 O5 Tb1 N2 167.1(10) . . . . ?
C20 O8 Tb1 O1 162.0(9) . . . . ?
C20 O8 Tb1 O2 44.8(11) . . . . ?
C20 O8 Tb1 O4 -123.7(11) . . . . ?
C20 O8 Tb1 O7 -13.0(10) . . . . ?
C20 O8 Tb1 O5 -62.5(12) . . . . ?
C20 O8 Tb1 N1 160.2(11) . . . . ?
C20 O8 Tb1 N2 90.8(11) . . . . ?
C35 N1 Tb1 O1 117.9(8) . . . . ?
C37 N1 Tb1 O1 -89.5(9) . . . . ?
C35 N1 Tb1 O2 57.8(8) . . . . ?
C37 N1 Tb1 O2 -149.6(8) . . . . ?
C35 N1 Tb1 O4 -152.3(8) . . . . ?
C37 N1 Tb1 O4 0.3(8) . . . . ?
C35 N1 Tb1 O7 -53.3(9) . . . . ?
C37 N1 Tb1 O7 99.3(9) . . . . ?
C35 N1 Tb1 O5 171.9(6) . . . . ?
C37 N1 Tb1 O5 -35.5(10) . . . . ?
C35 N1 Tb1 O8 -63.1(7) . . . . ?
C37 N1 Tb1 O8 89.5(8) . . . . ?
C35 N1 Tb1 N2 15.0(7) . . . . ?
C37 N1 Tb1 N2 167.6(9) . . . . ?
C34 N2 Tb1 O1 -79.1(8) . . . . ?
C32 N2 Tb1 O1 112.0(10) . . . . ?
C34 N2 Tb1 O2 -150.0(8) . . . . ?
C32 N2 Tb1 O2 41.2(10) . . . . ?
C34 N2 Tb1 O4 10.8(10) . . . . ?
C32 N2 Tb1 O4 -158.1(9) . . . . ?
C34 N2 Tb1 O7 134.8(7) . . . . ?
C32 N2 Tb1 O7 -34.0(11) . . . . ?
C34 N2 Tb1 O5 -156.9(6) . . . . ?
C32 N2 Tb1 O5 34.2(14) . . . . ?
C34 N2 Tb1 O8 67.9(7) . . . . ?
C32 N2 Tb1 O8 -101.0(11) . . . . ?
C34 N2 Tb1 N1 -7.6(7) . . . . ?
C32 N2 Tb1 N1 -176.5(11) . . . . ?
